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 3nlq_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA 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 MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.619 176.300 0.532 0.000 0.893 299 R CA 0.000 56.252 56.100 0.253 0.000 0.921 299 R CB 0.000 30.363 30.300 0.106 0.000 0.687 300 F N 3.041 123.068 119.950 0.129 0.000 2.471 300 F HA 0.499 5.022 4.527 -0.007 0.000 0.353 300 F C 0.097 175.936 175.800 0.065 0.000 1.113 300 F CA -0.254 57.824 58.000 0.130 0.000 1.262 300 F CB 0.558 39.594 39.000 0.061 0.000 1.146 300 F HN 0.107 nan 8.300 nan 0.000 0.578 301 L N 2.971 124.301 121.223 0.178 0.000 2.422 301 L HA 0.461 4.797 4.340 -0.007 0.000 0.264 301 L C -0.486 176.414 176.870 0.049 0.000 0.984 301 L CA -0.956 53.907 54.840 0.039 0.000 0.819 301 L CB 2.652 44.624 42.059 -0.144 0.000 1.330 301 L HN 0.467 nan 8.230 nan 0.000 0.410 302 K N 1.543 121.962 120.400 0.032 0.000 2.123 302 K HA 0.692 5.008 4.320 -0.007 0.000 0.259 302 K C -1.004 175.587 176.600 -0.015 0.000 0.960 302 K CA -0.696 55.595 56.287 0.005 0.000 0.872 302 K CB 2.317 34.812 32.500 -0.009 0.000 1.079 302 K HN 0.390 nan 8.250 nan 0.000 0.440 303 V N -0.371 119.502 119.914 -0.069 0.000 2.540 303 V HA 0.506 4.621 4.120 -0.007 0.000 0.302 303 V C -0.644 175.370 176.094 -0.135 0.000 1.035 303 V CA -0.991 61.264 62.300 -0.076 0.000 0.873 303 V CB 1.363 33.126 31.823 -0.099 0.000 0.992 303 V HN 0.690 nan 8.190 nan 0.000 0.428 304 K N 3.598 123.926 120.400 -0.119 0.000 2.182 304 K HA 0.423 4.739 4.320 -0.007 0.000 0.262 304 K C -0.550 175.925 176.600 -0.208 0.000 0.957 304 K CA -0.631 55.493 56.287 -0.273 0.000 0.842 304 K CB 1.441 33.616 32.500 -0.542 0.000 1.099 304 K HN 0.891 nan 8.250 nan 0.000 0.438 305 N N 3.831 122.409 118.700 -0.202 0.000 2.426 305 N HA 0.095 4.831 4.740 -0.007 0.000 0.275 305 N C -0.370 175.077 175.510 -0.104 0.000 1.019 305 N CA -0.279 52.750 53.050 -0.035 0.000 0.941 305 N CB 0.563 39.056 38.487 0.008 0.000 1.123 305 N HN 0.681 nan 8.380 nan 0.000 0.486 306 W N 1.893 123.268 121.300 0.125 0.000 3.077 306 W HA 0.221 4.876 4.660 -0.008 0.000 0.266 306 W C 2.024 178.593 176.519 0.083 0.000 1.300 306 W CA -0.247 57.167 57.345 0.115 0.000 1.586 306 W CB 0.414 29.969 29.460 0.159 0.000 1.103 306 W HN 0.658 nan 8.180 nan 0.000 0.652 307 E N -0.072 120.256 120.200 0.212 0.000 2.122 307 E HA -0.127 4.219 4.350 -0.007 0.000 0.190 307 E C 1.736 178.342 176.600 0.011 0.000 0.977 307 E CA 1.801 58.209 56.400 0.013 0.000 0.820 307 E CB 0.190 29.814 29.700 -0.127 0.000 0.770 307 E HN 0.219 nan 8.360 nan 0.000 0.462 308 T N -3.006 111.554 114.554 0.010 0.000 2.971 308 T HA 0.130 4.476 4.350 -0.007 0.000 0.252 308 T C 0.419 175.089 174.700 -0.050 0.000 1.022 308 T CA 0.367 62.456 62.100 -0.018 0.000 0.980 308 T CB 0.423 69.284 68.868 -0.013 0.000 1.044 308 T HN -0.005 nan 8.240 nan 0.000 0.501 309 D N 0.088 120.435 120.400 -0.089 0.000 2.946 309 D HA -0.129 4.506 4.640 -0.007 0.000 0.202 309 D C 0.004 176.211 176.300 -0.155 0.000 1.068 309 D CA 0.589 54.496 54.000 -0.155 0.000 1.011 309 D CB -1.869 38.861 40.800 -0.116 0.000 1.105 309 D HN 0.445 nan 8.370 nan 0.000 0.425 310 V N 1.028 120.871 119.914 -0.117 0.000 2.557 310 V HA 0.069 4.185 4.120 -0.007 0.000 0.301 310 V C 0.896 176.894 176.094 -0.159 0.000 1.026 310 V CA 0.275 62.505 62.300 -0.116 0.000 1.137 310 V CB 1.269 33.039 31.823 -0.089 0.000 0.917 310 V HN 0.001 nan 8.190 nan 0.000 0.484 311 V N 7.414 127.236 119.914 -0.154 0.000 2.409 311 V HA 0.480 4.596 4.120 -0.007 0.000 0.291 311 V C -0.058 175.938 176.094 -0.164 0.000 1.020 311 V CA -0.449 61.751 62.300 -0.166 0.000 0.848 311 V CB 1.480 33.219 31.823 -0.140 0.000 0.990 311 V HN 0.616 nan 8.190 nan 0.000 0.430 312 L N 3.540 124.622 121.223 -0.236 0.000 2.330 312 L HA 0.687 5.022 4.340 -0.007 0.000 0.271 312 L C 0.126 176.909 176.870 -0.144 0.000 1.013 312 L CA -0.421 54.248 54.840 -0.284 0.000 0.816 312 L CB 2.314 43.939 42.059 -0.723 0.000 1.287 312 L HN 0.514 nan 8.230 nan 0.000 0.435 313 T N 0.102 114.668 114.554 0.021 0.000 2.770 313 T HA 0.181 4.527 4.350 -0.007 0.000 0.283 313 T C -0.760 174.059 174.700 0.198 0.000 0.988 313 T CA -0.445 61.704 62.100 0.080 0.000 0.957 313 T CB 1.079 69.962 68.868 0.024 0.000 0.930 313 T HN 0.419 nan 8.240 nan 0.000 0.443 314 D N 2.630 123.157 120.400 0.211 0.000 2.317 314 D HA 0.175 4.811 4.640 -0.007 0.000 0.234 314 D C 0.970 177.267 176.300 -0.004 0.000 1.112 314 D CA -0.282 53.822 54.000 0.174 0.000 0.840 314 D CB 1.428 42.388 40.800 0.266 0.000 1.078 314 D HN 0.615 nan 8.370 nan 0.000 0.486 315 T N 1.075 115.525 114.554 -0.175 0.000 3.001 315 T HA -0.014 4.332 4.350 -0.007 0.000 0.251 315 T C 1.758 176.318 174.700 -0.234 0.000 1.040 315 T CA -0.251 61.668 62.100 -0.302 0.000 0.985 315 T CB 0.157 68.712 68.868 -0.522 0.000 1.011 315 T HN 0.248 nan 8.240 nan 0.000 0.509 316 L N 2.724 123.842 121.223 -0.175 0.000 2.291 316 L HA 0.029 4.364 4.340 -0.007 0.000 0.214 316 L C 2.555 179.251 176.870 -0.291 0.000 1.120 316 L CA 1.479 56.217 54.840 -0.170 0.000 0.799 316 L CB -0.728 41.281 42.059 -0.083 0.000 0.925 316 L HN 0.543 nan 8.230 nan 0.000 0.446 317 H N -1.180 117.529 119.070 -0.602 0.000 2.489 317 H HA -0.117 4.434 4.556 -0.008 0.000 0.293 317 H C 1.814 176.870 175.328 -0.452 0.000 1.066 317 H CA 1.570 57.008 56.048 -1.016 0.000 1.305 317 H CB -0.582 28.554 29.762 -1.043 0.000 1.386 317 H HN 0.422 nan 8.280 nan 0.000 0.551 318 L N 0.416 121.094 121.223 -0.907 0.000 2.395 318 L HA -0.013 4.322 4.340 -0.007 0.000 0.218 318 L C 1.752 178.454 176.870 -0.279 0.000 1.130 318 L CA 0.863 55.358 54.840 -0.575 0.000 0.826 318 L CB -0.096 41.670 42.059 -0.489 0.000 0.941 318 L HN 0.060 nan 8.230 nan 0.000 0.451 319 K N -0.271 119.990 120.400 -0.233 0.000 2.551 319 K HA 0.076 4.391 4.320 -0.007 0.000 0.204 319 K C 0.631 177.191 176.600 -0.067 0.000 1.033 319 K CA -0.161 56.055 56.287 -0.118 0.000 1.187 319 K CB 0.175 32.622 32.500 -0.089 0.000 0.900 319 K HN 0.050 nan 8.250 nan 0.000 0.499 320 S N -0.666 114.977 115.700 -0.094 0.000 2.584 320 S HA 0.145 4.610 4.470 -0.007 0.000 0.273 320 S C 0.832 175.444 174.600 0.020 0.000 1.311 320 S CA -0.395 57.806 58.200 0.000 0.000 1.034 320 S CB 1.410 64.598 63.200 -0.020 0.000 0.939 320 S HN 0.211 nan 8.310 nan 0.000 0.513 321 T N 3.782 118.370 114.554 0.056 0.000 3.499 321 T HA 0.376 4.722 4.350 -0.007 0.000 0.227 321 T C 0.632 175.358 174.700 0.044 0.000 0.946 321 T CA -0.024 62.101 62.100 0.041 0.000 1.368 321 T CB -0.612 68.281 68.868 0.040 0.000 1.227 321 T HN 0.573 nan 8.240 nan 0.000 0.398 322 L N 1.622 122.875 121.223 0.050 0.000 2.456 322 L HA 0.359 4.695 4.340 -0.007 0.000 0.246 322 L C 0.463 177.363 176.870 0.051 0.000 1.238 322 L CA -0.166 54.700 54.840 0.044 0.000 0.826 322 L CB 0.096 42.177 42.059 0.037 0.000 1.150 322 L HN 0.353 nan 8.230 nan 0.000 0.514 323 E N -1.140 119.085 120.200 0.042 0.000 2.248 323 E HA 0.142 4.488 4.350 -0.007 0.000 0.272 323 E C 0.361 176.987 176.600 0.044 0.000 1.008 323 E CA 0.029 56.455 56.400 0.044 0.000 0.856 323 E CB 1.430 31.151 29.700 0.035 0.000 1.120 323 E HN 0.678 nan 8.360 nan 0.000 0.397 324 T N -0.969 113.614 114.554 0.049 0.000 3.051 324 T HA 0.210 4.556 4.350 -0.007 0.000 0.255 324 T C 1.421 176.142 174.700 0.034 0.000 1.085 324 T CA 0.397 62.525 62.100 0.046 0.000 1.109 324 T CB 0.220 69.124 68.868 0.059 0.000 0.921 324 T HN 0.750 nan 8.240 nan 0.000 0.488 325 G N 0.508 109.329 108.800 0.035 0.000 2.284 325 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.230 325 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.230 325 G C 0.354 175.276 174.900 0.036 0.000 1.021 325 G CA -0.188 44.932 45.100 0.033 0.000 0.619 325 G HN 0.747 nan 8.290 nan 0.000 0.510 326 C N 1.871 121.194 119.300 0.038 0.000 2.520 326 C HA 0.792 5.248 4.460 -0.007 0.000 0.376 326 C C 1.218 176.231 174.990 0.037 0.000 1.268 326 C CA 0.642 59.682 59.018 0.037 0.000 2.414 326 C CB 0.809 28.569 27.740 0.034 0.000 2.521 326 C HN 0.991 nan 8.230 nan 0.000 0.618 327 T N -1.011 113.566 114.554 0.039 0.000 2.724 327 T HA 0.390 4.736 4.350 -0.007 0.000 0.274 327 T C 0.467 175.164 174.700 -0.004 0.000 0.984 327 T CA -0.465 61.655 62.100 0.034 0.000 1.024 327 T CB 0.880 69.793 68.868 0.075 0.000 1.320 327 T HN 0.551 nan 8.240 nan 0.000 0.555 328 E N -0.316 119.844 120.200 -0.067 0.000 2.268 328 E HA -0.037 4.309 4.350 -0.007 0.000 0.195 328 E C 1.783 178.257 176.600 -0.210 0.000 0.995 328 E CA 1.110 57.410 56.400 -0.167 0.000 0.836 328 E CB -0.175 29.362 29.700 -0.272 0.000 0.763 328 E HN 0.553 nan 8.360 nan 0.000 0.491 329 H N -0.893 118.182 119.070 0.007 0.000 2.451 329 H HA 0.303 4.855 4.556 -0.008 0.000 0.294 329 H C 0.383 175.714 175.328 0.004 0.000 1.028 329 H CA 0.477 56.528 56.048 0.005 0.000 1.349 329 H CB 0.667 30.433 29.762 0.006 0.000 1.444 329 H HN 0.117 nan 8.280 nan 0.000 0.538 330 I N 0.489 121.130 120.570 0.118 0.000 2.569 330 I HA 0.181 4.346 4.170 -0.007 0.000 0.290 330 I C -0.947 175.196 176.117 0.043 0.000 1.088 330 I CA -0.633 60.709 61.300 0.071 0.000 1.047 330 I CB 1.925 39.965 38.000 0.067 0.000 1.237 330 I HN 0.042 nan 8.210 nan 0.000 0.421 331 C N 7.641 126.958 119.300 0.029 0.000 2.330 331 C HA 0.521 4.977 4.460 -0.007 0.000 0.344 331 C C 0.820 175.825 174.990 0.027 0.000 1.273 331 C CA -0.451 58.580 59.018 0.021 0.000 1.879 331 C CB 0.424 28.168 27.740 0.006 0.000 2.376 331 C HN 0.878 nan 8.230 nan 0.000 0.534 332 M N 4.618 124.237 119.600 0.032 0.000 2.496 332 M HA 0.190 4.666 4.480 -0.007 0.000 0.330 332 M C 1.852 178.180 176.300 0.048 0.000 1.133 332 M CA 0.072 55.395 55.300 0.038 0.000 0.964 332 M CB 0.197 32.818 32.600 0.036 0.000 1.401 332 M HN 1.006 nan 8.290 nan 0.000 0.520 333 G N 1.190 110.019 108.800 0.049 0.000 2.499 333 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.221 333 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.221 333 G C 1.410 176.378 174.900 0.113 0.000 1.109 333 G CA 1.634 46.776 45.100 0.070 0.000 0.749 333 G HN 0.571 nan 8.290 nan 0.000 0.568 334 S N -0.571 115.190 115.700 0.103 0.000 2.539 334 S HA 0.365 4.831 4.470 -0.007 0.000 0.221 334 S C 0.540 175.213 174.600 0.121 0.000 0.987 334 S CA -0.660 57.619 58.200 0.132 0.000 0.929 334 S CB 0.206 63.462 63.200 0.093 0.000 0.832 334 S HN -0.018 nan 8.310 nan 0.000 0.492 335 I N 2.832 123.459 120.570 0.094 0.000 2.471 335 I HA 0.174 4.340 4.170 -0.007 0.000 0.286 335 I C 1.660 177.837 176.117 0.100 0.000 1.079 335 I CA -0.439 60.907 61.300 0.078 0.000 1.398 335 I CB 0.438 38.468 38.000 0.049 0.000 1.403 335 I HN 0.004 nan 8.210 nan 0.000 0.530 336 V N 7.239 127.217 119.914 0.108 0.000 2.358 336 V HA -0.141 3.975 4.120 -0.007 0.000 0.246 336 V C 1.060 177.156 176.094 0.002 0.000 1.047 336 V CA 1.435 63.816 62.300 0.135 0.000 1.035 336 V CB -0.355 31.547 31.823 0.132 0.000 0.658 336 V HN 0.552 nan 8.190 nan 0.000 0.452 337 L N 1.386 122.597 121.223 -0.019 0.000 2.387 337 L HA 0.443 4.778 4.340 -0.007 0.000 0.259 337 L C -2.188 174.685 176.870 0.004 0.000 1.050 337 L CA -1.395 53.427 54.840 -0.029 0.000 0.922 337 L CB 0.472 42.511 42.059 -0.033 0.000 1.280 337 L HN 0.165 nan 8.230 nan 0.000 0.449 351 K N 0.477 120.901 120.400 0.039 0.000 2.089 351 K HA -0.201 4.115 4.320 -0.007 0.000 0.210 351 K C 1.087 177.729 176.600 0.070 0.000 1.048 351 K CA 2.172 58.489 56.287 0.049 0.000 0.926 351 K CB -0.195 32.317 32.500 0.020 0.000 0.714 351 K HN 0.521 nan 8.250 nan 0.000 0.448 352 D N 0.743 121.174 120.400 0.053 0.000 2.117 352 D HA -0.130 4.506 4.640 -0.007 0.000 0.198 352 D C 1.978 178.323 176.300 0.075 0.000 0.982 352 D CA 1.161 55.198 54.000 0.062 0.000 0.828 352 D CB -0.257 40.566 40.800 0.039 0.000 0.967 352 D HN 0.300 nan 8.370 nan 0.000 0.464 353 Q N -0.397 119.438 119.800 0.059 0.000 2.172 353 Q HA -0.015 4.321 4.340 -0.007 0.000 0.200 353 Q C 2.026 178.064 176.000 0.063 0.000 0.964 353 Q CA 0.385 56.219 55.803 0.051 0.000 0.855 353 Q CB 0.027 28.786 28.738 0.035 0.000 0.918 353 Q HN 0.171 nan 8.270 nan 0.000 0.444 354 L N -0.297 120.978 121.223 0.087 0.000 2.095 354 L HA -0.056 4.279 4.340 -0.007 0.000 0.204 354 L C 1.925 178.862 176.870 0.111 0.000 1.080 354 L CA 1.413 56.319 54.840 0.109 0.000 0.759 354 L CB -0.437 41.705 42.059 0.140 0.000 0.914 354 L HN 0.092 nan 8.230 nan 0.000 0.439 355 F N 1.586 121.533 119.950 -0.005 0.000 2.146 355 F HA -0.034 4.488 4.527 -0.008 0.000 0.298 355 F C -0.566 175.225 175.800 -0.014 0.000 1.096 355 F CA 1.180 59.157 58.000 -0.038 0.000 1.275 355 F CB -1.594 37.376 39.000 -0.050 0.000 1.008 355 F HN 0.153 nan 8.300 nan 0.000 0.480 356 P HA -0.212 nan 4.420 nan 0.000 0.216 356 P C 2.209 179.423 177.300 -0.143 0.000 1.153 356 P CA 1.794 64.815 63.100 -0.132 0.000 0.858 356 P CB -0.237 31.457 31.700 -0.009 0.000 0.789 357 L N -0.724 120.460 121.223 -0.064 0.000 2.017 357 L HA -0.173 4.163 4.340 -0.007 0.000 0.208 357 L C 2.763 179.637 176.870 0.006 0.000 1.073 357 L CA 1.721 56.559 54.840 -0.005 0.000 0.745 357 L CB -1.260 40.817 42.059 0.031 0.000 0.894 357 L HN -0.049 nan 8.230 nan 0.000 0.432 358 A N 0.282 123.052 122.820 -0.084 0.000 1.858 358 A HA -0.284 4.031 4.320 -0.007 0.000 0.216 358 A C 2.371 179.851 177.584 -0.174 0.000 1.190 358 A CA 2.172 54.142 52.037 -0.112 0.000 0.617 358 A CB -0.530 18.209 19.000 -0.435 0.000 0.827 358 A HN 0.348 nan 8.150 nan 0.000 0.443 359 K N -0.111 119.988 120.400 -0.502 0.000 2.032 359 K HA -0.250 4.066 4.320 -0.007 0.000 0.209 359 K C 2.135 178.672 176.600 -0.105 0.000 1.048 359 K CA 1.938 57.985 56.287 -0.400 0.000 0.927 359 K CB -0.253 31.907 32.500 -0.566 0.000 0.712 359 K HN 0.630 nan 8.250 nan 0.000 0.441 360 E N -0.320 119.847 120.200 -0.056 0.000 2.058 360 E HA -0.239 4.106 4.350 -0.007 0.000 0.194 360 E C 1.948 178.607 176.600 0.098 0.000 0.997 360 E CA 1.397 57.817 56.400 0.033 0.000 0.801 360 E CB -0.276 29.446 29.700 0.038 0.000 0.746 360 E HN 0.430 nan 8.360 nan 0.000 0.450 361 F N 1.350 121.309 119.950 0.014 0.000 2.134 361 F HA -0.120 4.403 4.527 -0.006 0.000 0.299 361 F C 1.951 177.803 175.800 0.085 0.000 1.097 361 F CA 1.335 59.376 58.000 0.067 0.000 1.264 361 F CB -0.194 38.860 39.000 0.091 0.000 1.001 361 F HN -0.003 nan 8.300 nan 0.000 0.479 362 L N -0.099 121.080 121.223 -0.073 0.000 2.217 362 L HA -0.146 4.190 4.340 -0.007 0.000 0.211 362 L C 1.915 178.757 176.870 -0.046 0.000 1.107 362 L CA 0.901 55.688 54.840 -0.089 0.000 0.783 362 L CB -0.734 41.395 42.059 0.116 0.000 0.919 362 L HN 0.080 nan 8.230 nan 0.000 0.442 363 D N -0.043 120.360 120.400 0.005 0.000 2.149 363 D HA -0.180 4.456 4.640 -0.007 0.000 0.201 363 D C 2.280 178.594 176.300 0.023 0.000 0.972 363 D CA 1.165 55.221 54.000 0.094 0.000 0.835 363 D CB -0.089 40.859 40.800 0.247 0.000 0.966 363 D HN 0.523 nan 8.370 nan 0.000 0.476 364 Q N -0.457 119.291 119.800 -0.086 0.000 2.123 364 Q HA -0.183 4.152 4.340 -0.007 0.000 0.199 364 Q C 2.137 177.929 176.000 -0.347 0.000 0.966 364 Q CA 0.838 56.563 55.803 -0.130 0.000 0.845 364 Q CB -0.732 27.980 28.738 -0.043 0.000 0.907 364 Q HN 0.311 nan 8.270 nan 0.000 0.439 365 Y N 0.986 120.816 120.300 -0.782 0.000 2.081 365 Y HA -0.309 4.237 4.550 -0.006 0.000 0.280 365 Y C 1.747 177.186 175.900 -0.770 0.000 1.163 365 Y CA 1.724 59.128 58.100 -1.160 0.000 1.135 365 Y CB -0.522 37.192 38.460 -1.244 0.000 0.970 365 Y HN 0.066 nan 8.280 nan 0.000 0.498 366 Y N -0.746 119.165 120.300 -0.648 0.000 2.293 366 Y HA -0.192 4.353 4.550 -0.007 0.000 0.291 366 Y C 3.051 178.706 175.900 -0.408 0.000 1.137 366 Y CA 1.695 59.404 58.100 -0.652 0.000 1.202 366 Y CB -0.638 37.270 38.460 -0.920 0.000 0.990 366 Y HN 0.270 nan 8.280 nan 0.000 0.537 367 S N -0.608 115.034 115.700 -0.097 0.000 2.368 367 S HA -0.196 4.270 4.470 -0.007 0.000 0.224 367 S C 2.370 176.878 174.600 -0.153 0.000 1.029 367 S CA 1.432 59.623 58.200 -0.015 0.000 0.988 367 S CB -0.744 62.444 63.200 -0.020 0.000 0.838 367 S HN 0.550 nan 8.310 nan 0.000 0.462 368 S N 2.462 118.003 115.700 -0.265 0.000 2.383 368 S HA -0.097 4.369 4.470 -0.007 0.000 0.229 368 S C 1.813 176.257 174.600 -0.260 0.000 1.030 368 S CA 1.194 59.267 58.200 -0.212 0.000 1.002 368 S CB -1.125 61.968 63.200 -0.179 0.000 0.829 368 S HN 0.868 nan 8.310 nan 0.000 0.467 369 I N -2.030 118.258 120.570 -0.471 0.000 3.749 369 I HA 0.371 4.537 4.170 -0.007 0.000 0.314 369 I C 0.144 176.130 176.117 -0.218 0.000 1.267 369 I CA -0.354 60.708 61.300 -0.396 0.000 1.169 369 I CB -0.659 36.950 38.000 -0.652 0.000 1.009 369 I HN 0.064 nan 8.210 nan 0.000 0.444 370 K N 1.681 121.993 120.400 -0.148 0.000 3.071 370 K HA -0.178 4.138 4.320 -0.007 0.000 0.265 370 K C 0.230 176.830 176.600 -0.001 0.000 1.060 370 K CA 0.680 56.937 56.287 -0.050 0.000 0.767 370 K CB -1.394 31.083 32.500 -0.039 0.000 1.241 370 K HN 0.603 nan 8.250 nan 0.000 0.486 371 R N 0.207 120.717 120.500 0.017 0.000 2.659 371 R HA 0.135 4.470 4.340 -0.007 0.000 0.418 371 R C -0.231 176.162 176.300 0.154 0.000 1.076 371 R CA -0.461 55.702 56.100 0.104 0.000 1.093 371 R CB 0.265 30.659 30.300 0.157 0.000 1.400 371 R HN 0.125 nan 8.270 nan 0.000 0.583 372 F N 1.281 121.235 119.950 0.007 0.000 2.590 372 F HA 0.095 4.618 4.527 -0.008 0.000 0.389 372 F C 1.416 177.321 175.800 0.175 0.000 1.049 372 F CA 1.820 59.849 58.000 0.048 0.000 1.199 372 F CB 0.618 39.614 39.000 -0.008 0.000 1.058 372 F HN 0.481 nan 8.300 nan 0.000 0.556 373 G N 3.269 111.976 108.800 -0.155 0.000 2.162 373 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.260 373 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.260 373 G C 0.278 175.114 174.900 -0.106 0.000 0.976 373 G CA 0.338 45.312 45.100 -0.211 0.000 0.655 373 G HN 1.160 nan 8.290 nan 0.000 0.533 374 S N -0.874 114.807 115.700 -0.031 0.000 2.645 374 S HA 0.584 5.050 4.470 -0.007 0.000 0.266 374 S C 1.284 175.826 174.600 -0.096 0.000 1.258 374 S CA 0.478 58.660 58.200 -0.030 0.000 0.990 374 S CB 1.859 65.079 63.200 0.032 0.000 0.967 374 S HN 0.367 nan 8.310 nan 0.000 0.556 375 K N 0.716 121.073 120.400 -0.071 0.000 2.057 375 K HA -0.059 4.257 4.320 -0.007 0.000 0.207 375 K C 2.318 178.858 176.600 -0.100 0.000 1.049 375 K CA 1.305 57.539 56.287 -0.090 0.000 0.931 375 K CB -0.906 31.562 32.500 -0.053 0.000 0.714 375 K HN 0.759 nan 8.250 nan 0.000 0.440 376 A N 0.449 123.241 122.820 -0.047 0.000 1.917 376 A HA -0.276 4.040 4.320 -0.007 0.000 0.219 376 A C 2.026 179.451 177.584 -0.264 0.000 1.182 376 A CA 2.002 54.029 52.037 -0.016 0.000 0.633 376 A CB -1.021 18.070 19.000 0.151 0.000 0.819 376 A HN 0.626 nan 8.150 nan 0.000 0.448 377 H N -1.212 117.439 119.070 -0.700 0.000 2.253 377 H HA -0.157 4.394 4.556 -0.007 0.000 0.296 377 H C 2.152 177.071 175.328 -0.681 0.000 1.074 377 H CA 1.699 56.961 56.048 -1.310 0.000 1.263 377 H CB -0.129 29.096 29.762 -0.894 0.000 1.363 377 H HN 0.339 nan 8.280 nan 0.000 0.489 378 M N 0.966 120.272 119.600 -0.490 0.000 2.106 378 M HA -0.177 4.298 4.480 -0.007 0.000 0.259 378 M C 1.747 177.902 176.300 -0.242 0.000 1.068 378 M CA 1.240 56.286 55.300 -0.424 0.000 1.100 378 M CB -0.839 31.568 32.600 -0.320 0.000 1.351 378 M HN 0.397 nan 8.290 nan 0.000 0.404 379 D N -0.198 120.097 120.400 -0.176 0.000 2.117 379 D HA -0.175 4.461 4.640 -0.007 0.000 0.197 379 D C 2.063 178.324 176.300 -0.065 0.000 0.987 379 D CA 1.290 55.232 54.000 -0.096 0.000 0.829 379 D CB -0.370 40.395 40.800 -0.058 0.000 0.961 379 D HN 0.309 nan 8.370 nan 0.000 0.460 380 R N 0.361 120.816 120.500 -0.076 0.000 2.092 380 R HA -0.073 4.262 4.340 -0.007 0.000 0.231 380 R C 2.099 178.411 176.300 0.020 0.000 1.119 380 R CA 0.692 56.797 56.100 0.007 0.000 0.970 380 R CB -0.624 29.721 30.300 0.073 0.000 0.864 380 R HN 0.051 nan 8.270 nan 0.000 0.440 381 L N 0.927 122.133 121.223 -0.028 0.000 2.083 381 L HA -0.084 4.251 4.340 -0.007 0.000 0.209 381 L C 2.142 179.071 176.870 0.097 0.000 1.083 381 L CA 1.987 56.853 54.840 0.043 0.000 0.752 381 L CB -0.629 41.405 42.059 -0.042 0.000 0.899 381 L HN 0.307 nan 8.230 nan 0.000 0.433 382 E N -0.203 119.997 120.200 -0.000 0.000 2.047 382 E HA -0.261 4.084 4.350 -0.007 0.000 0.191 382 E C 2.172 178.754 176.600 -0.030 0.000 0.987 382 E CA 1.640 58.020 56.400 -0.034 0.000 0.799 382 E CB -0.225 29.440 29.700 -0.058 0.000 0.752 382 E HN 0.526 nan 8.360 nan 0.000 0.449 383 E N -0.509 119.688 120.200 -0.004 0.000 2.118 383 E HA -0.172 4.174 4.350 -0.007 0.000 0.195 383 E C 1.964 178.578 176.600 0.023 0.000 0.992 383 E CA 1.438 57.845 56.400 0.011 0.000 0.804 383 E CB 0.050 29.770 29.700 0.034 0.000 0.741 383 E HN 0.209 nan 8.360 nan 0.000 0.458 384 V N 1.811 121.748 119.914 0.038 0.000 2.379 384 V HA -0.222 3.893 4.120 -0.007 0.000 0.245 384 V C 2.424 178.519 176.094 0.003 0.000 1.044 384 V CA 1.795 64.095 62.300 0.000 0.000 1.036 384 V CB -0.662 31.091 31.823 -0.116 0.000 0.664 384 V HN 0.430 nan 8.190 nan 0.000 0.453 385 N N 0.423 119.124 118.700 0.002 0.000 2.166 385 N HA -0.191 4.545 4.740 -0.007 0.000 0.186 385 N C 1.865 177.227 175.510 -0.245 0.000 1.019 385 N CA 1.379 54.207 53.050 -0.370 0.000 0.856 385 N CB 0.000 38.006 38.487 -0.803 0.000 0.993 385 N HN 0.481 nan 8.380 nan 0.000 0.426 386 K N 0.605 120.922 120.400 -0.137 0.000 2.097 386 K HA -0.136 4.179 4.320 -0.007 0.000 0.205 386 K C 1.856 178.429 176.600 -0.046 0.000 1.050 386 K CA 0.878 57.110 56.287 -0.091 0.000 0.938 386 K CB -0.073 32.390 32.500 -0.061 0.000 0.718 386 K HN 0.361 nan 8.250 nan 0.000 0.442 387 E N 1.215 121.409 120.200 -0.009 0.000 2.152 387 E HA -0.123 4.222 4.350 -0.007 0.000 0.192 387 E C 1.917 178.545 176.600 0.045 0.000 0.983 387 E CA 0.582 57.004 56.400 0.037 0.000 0.818 387 E CB 0.065 29.820 29.700 0.092 0.000 0.758 387 E HN 0.207 nan 8.360 nan 0.000 0.467 388 I N 1.153 121.740 120.570 0.030 0.000 2.163 388 I HA -0.222 3.944 4.170 -0.007 0.000 0.240 388 I C 2.500 178.617 176.117 -0.001 0.000 1.081 388 I CA 0.956 62.282 61.300 0.043 0.000 1.353 388 I CB -0.246 37.786 38.000 0.053 0.000 1.054 388 I HN 0.107 nan 8.210 nan 0.000 0.407 389 E N 0.664 120.832 120.200 -0.054 0.000 2.171 389 E HA -0.225 4.121 4.350 -0.007 0.000 0.197 389 E C 2.309 178.890 176.600 -0.031 0.000 0.997 389 E CA 1.965 58.329 56.400 -0.059 0.000 0.810 389 E CB -0.115 29.526 29.700 -0.098 0.000 0.738 389 E HN 0.576 nan 8.360 nan 0.000 0.467 390 S N -1.008 114.681 115.700 -0.020 0.000 2.460 390 S HA -0.036 4.429 4.470 -0.007 0.000 0.226 390 S C 2.088 176.690 174.600 0.003 0.000 1.057 390 S CA 1.078 59.273 58.200 -0.010 0.000 0.948 390 S CB -0.056 63.138 63.200 -0.009 0.000 0.822 390 S HN 0.242 nan 8.310 nan 0.000 0.512 391 T N -0.910 113.653 114.554 0.015 0.000 3.037 391 T HA 0.223 4.569 4.350 -0.007 0.000 0.252 391 T C 1.321 176.034 174.700 0.022 0.000 1.073 391 T CA 1.208 63.321 62.100 0.022 0.000 1.091 391 T CB -0.245 68.645 68.868 0.036 0.000 0.935 391 T HN 1.425 nan 8.240 nan 0.000 0.488 392 S N -1.114 114.603 115.700 0.029 0.000 2.765 392 S HA -0.179 4.286 4.470 -0.007 0.000 0.266 392 S C 0.273 174.903 174.600 0.050 0.000 1.302 392 S CA 1.306 59.524 58.200 0.030 0.000 1.274 392 S CB -2.699 60.507 63.200 0.009 0.000 1.559 392 S HN 1.165 nan 8.310 nan 0.000 0.658 393 T N -0.131 114.468 114.554 0.076 0.000 2.645 393 T HA 0.695 5.041 4.350 -0.007 0.000 0.300 393 T C -1.587 173.247 174.700 0.224 0.000 1.210 393 T CA -0.028 62.142 62.100 0.116 0.000 1.034 393 T CB 1.330 70.202 68.868 0.006 0.000 1.537 393 T HN 1.438 nan 8.240 nan 0.000 0.492 394 Y N -0.508 119.793 120.300 0.001 0.000 2.655 394 Y HA 0.826 5.373 4.550 -0.005 0.000 0.336 394 Y C -1.388 174.520 175.900 0.013 0.000 1.154 394 Y CA -1.253 56.860 58.100 0.021 0.000 1.055 394 Y CB 1.133 39.627 38.460 0.056 0.000 1.295 394 Y HN 0.381 nan 8.280 nan 0.000 0.465 395 Q N 2.328 122.132 119.800 0.006 0.000 2.312 395 Q HA 0.453 4.788 4.340 -0.007 0.000 0.263 395 Q C -0.985 175.004 176.000 -0.018 0.000 0.995 395 Q CA -0.792 54.964 55.803 -0.079 0.000 0.853 395 Q CB 2.858 31.600 28.738 0.008 0.000 1.300 395 Q HN 0.790 nan 8.270 nan 0.000 0.448 396 L N 2.453 123.628 121.223 -0.080 0.000 2.380 396 L HA 0.176 4.511 4.340 -0.007 0.000 0.273 396 L C 0.909 177.794 176.870 0.024 0.000 1.138 396 L CA -0.324 54.523 54.840 0.011 0.000 0.832 396 L CB 0.336 42.379 42.059 -0.027 0.000 1.124 396 L HN 0.235 nan 8.230 nan 0.000 0.454 397 K N 1.945 122.370 120.400 0.041 0.000 2.336 397 K HA -0.036 4.280 4.320 -0.007 0.000 0.262 397 K C 0.414 176.998 176.600 -0.028 0.000 0.992 397 K CA -0.214 56.078 56.287 0.008 0.000 0.927 397 K CB 0.599 33.099 32.500 -0.000 0.000 0.956 397 K HN 0.487 nan 8.250 nan 0.000 0.495 398 D N 0.756 121.142 120.400 -0.022 0.000 2.097 398 D HA -0.149 4.486 4.640 -0.007 0.000 0.195 398 D C 1.815 178.096 176.300 -0.032 0.000 0.989 398 D CA 2.127 56.109 54.000 -0.030 0.000 0.827 398 D CB -0.359 40.433 40.800 -0.014 0.000 0.966 398 D HN 0.735 nan 8.370 nan 0.000 0.456 399 T N -0.567 113.967 114.554 -0.032 0.000 2.699 399 T HA -0.203 4.143 4.350 -0.007 0.000 0.268 399 T C 1.747 176.383 174.700 -0.106 0.000 1.036 399 T CA 1.384 63.470 62.100 -0.023 0.000 1.147 399 T CB -0.503 68.368 68.868 0.005 0.000 0.862 399 T HN 0.274 nan 8.240 nan 0.000 0.446 400 E N 0.887 120.933 120.200 -0.257 0.000 2.106 400 E HA 0.034 4.380 4.350 -0.007 0.000 0.192 400 E C 2.154 178.815 176.600 0.101 0.000 0.984 400 E CA 0.823 57.114 56.400 -0.182 0.000 0.806 400 E CB -0.295 29.357 29.700 -0.079 0.000 0.750 400 E HN 0.349 nan 8.360 nan 0.000 0.458 401 L N 1.031 122.246 121.223 -0.014 0.000 2.027 401 L HA -0.137 4.198 4.340 -0.007 0.000 0.206 401 L C 2.091 178.936 176.870 -0.043 0.000 1.074 401 L CA 1.453 56.239 54.840 -0.091 0.000 0.745 401 L CB -0.106 41.862 42.059 -0.151 0.000 0.898 401 L HN 0.072 nan 8.230 nan 0.000 0.433 402 I N -1.726 118.853 120.570 0.015 0.000 2.202 402 I HA -0.327 3.839 4.170 -0.007 0.000 0.242 402 I C 2.360 178.585 176.117 0.181 0.000 1.091 402 I CA 1.691 63.024 61.300 0.055 0.000 1.368 402 I CB -0.491 37.540 38.000 0.052 0.000 1.058 402 I HN 0.343 nan 8.210 nan 0.000 0.410 403 Y N 1.716 122.106 120.300 0.149 0.000 2.097 403 Y HA -0.228 4.317 4.550 -0.008 0.000 0.282 403 Y C 2.456 178.537 175.900 0.303 0.000 1.152 403 Y CA 1.758 60.024 58.100 0.277 0.000 1.136 403 Y CB -0.868 37.765 38.460 0.288 0.000 0.975 403 Y HN 0.106 nan 8.280 nan 0.000 0.498 404 G N -0.087 108.952 108.800 0.398 0.000 2.469 404 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.220 404 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.220 404 G C 1.735 176.619 174.900 -0.028 0.000 1.136 404 G CA 1.198 46.407 45.100 0.182 0.000 0.759 404 G HN 0.646 nan 8.290 nan 0.000 0.562 405 A N 0.320 123.121 122.820 -0.032 0.000 1.898 405 A HA 0.140 4.456 4.320 -0.007 0.000 0.214 405 A C 2.292 179.926 177.584 0.083 0.000 1.183 405 A CA 1.767 53.770 52.037 -0.056 0.000 0.622 405 A CB -0.262 18.704 19.000 -0.056 0.000 0.824 405 A HN 0.348 nan 8.150 nan 0.000 0.444 406 K N -1.232 119.267 120.400 0.165 0.000 2.097 406 K HA -0.147 4.168 4.320 -0.007 0.000 0.205 406 K C 1.903 178.602 176.600 0.165 0.000 1.050 406 K CA 1.651 58.121 56.287 0.305 0.000 0.938 406 K CB -0.251 32.468 32.500 0.366 0.000 0.718 406 K HN 0.626 nan 8.250 nan 0.000 0.442 407 H N -0.283 118.707 119.070 -0.134 0.000 2.428 407 H HA 0.039 4.590 4.556 -0.008 0.000 0.296 407 H C 1.825 177.022 175.328 -0.217 0.000 1.062 407 H CA 1.146 56.996 56.048 -0.329 0.000 1.350 407 H CB -0.054 29.406 29.762 -0.503 0.000 1.403 407 H HN 0.237 nan 8.280 nan 0.000 0.533 408 A N 0.368 123.123 122.820 -0.108 0.000 1.933 408 A HA -0.209 4.107 4.320 -0.007 0.000 0.218 408 A C 2.039 179.650 177.584 0.045 0.000 1.175 408 A CA 1.518 53.385 52.037 -0.282 0.000 0.628 408 A CB -0.938 17.517 19.000 -0.908 0.000 0.814 408 A HN 0.610 nan 8.150 nan 0.000 0.444 409 W N 0.822 122.149 121.300 0.045 0.000 2.381 409 W HA -0.081 4.577 4.660 -0.004 0.000 0.301 409 W C 2.327 178.824 176.519 -0.036 0.000 1.205 409 W CA 1.363 58.774 57.345 0.110 0.000 1.285 409 W CB -0.610 28.895 29.460 0.074 0.000 1.133 409 W HN 0.352 nan 8.180 nan 0.000 0.521 410 R N 0.352 120.741 120.500 -0.184 0.000 2.105 410 R HA -0.185 4.151 4.340 -0.007 0.000 0.239 410 R C 1.491 177.597 176.300 -0.324 0.000 1.135 410 R CA 1.833 57.585 56.100 -0.581 0.000 0.967 410 R CB -0.554 28.966 30.300 -1.299 0.000 0.861 410 R HN 0.101 nan 8.270 nan 0.000 0.442 411 N N 0.337 118.924 118.700 -0.189 0.000 2.461 411 N HA 0.005 4.741 4.740 -0.007 0.000 0.188 411 N C -0.333 175.150 175.510 -0.044 0.000 1.134 411 N CA 0.624 53.604 53.050 -0.117 0.000 0.878 411 N CB 0.407 38.841 38.487 -0.088 0.000 0.972 411 N HN 0.158 nan 8.380 nan 0.000 0.456 412 A N 1.094 123.943 122.820 0.048 0.000 2.545 412 A HA 0.182 4.497 4.320 -0.007 0.000 0.297 412 A C 1.411 179.009 177.584 0.023 0.000 1.340 412 A CA -0.240 51.849 52.037 0.085 0.000 1.016 412 A CB -0.150 18.974 19.000 0.208 0.000 1.122 412 A HN 0.280 nan 8.150 nan 0.000 0.537 413 S N 2.791 118.462 115.700 -0.049 0.000 2.447 413 S HA -0.149 4.317 4.470 -0.007 0.000 0.233 413 S C 1.478 176.041 174.600 -0.061 0.000 1.006 413 S CA 1.008 59.167 58.200 -0.070 0.000 0.957 413 S CB -0.206 62.915 63.200 -0.132 0.000 0.773 413 S HN 0.760 nan 8.310 nan 0.000 0.507 414 R N -0.387 120.058 120.500 -0.092 0.000 2.310 414 R HA 0.257 4.592 4.340 -0.007 0.000 0.202 414 R C 0.174 176.490 176.300 0.027 0.000 0.933 414 R CA 0.054 56.115 56.100 -0.065 0.000 1.054 414 R CB -0.223 29.898 30.300 -0.299 0.000 0.985 414 R HN 0.404 nan 8.270 nan 0.000 0.489 415 C N 0.457 119.770 119.300 0.022 0.000 2.265 415 C HA 0.223 4.678 4.460 -0.007 0.000 0.332 415 C C 1.908 176.869 174.990 -0.050 0.000 1.248 415 C CA -0.705 58.351 59.018 0.064 0.000 1.727 415 C CB 0.648 28.513 27.740 0.209 0.000 2.348 415 C HN 0.268 nan 8.230 nan 0.000 0.519 416 V N 5.793 125.640 119.914 -0.112 0.000 3.041 416 V HA 0.161 4.277 4.120 -0.007 0.000 0.260 416 V C 1.826 177.962 176.094 0.070 0.000 1.105 416 V CA 2.268 64.416 62.300 -0.252 0.000 1.125 416 V CB -0.111 31.604 31.823 -0.181 0.000 0.730 416 V HN 1.066 nan 8.190 nan 0.000 0.479 417 G N -0.715 108.154 108.800 0.115 0.000 3.448 417 G HA2 0.064 4.019 3.960 -0.007 0.000 0.261 417 G HA3 0.064 4.019 3.960 -0.007 0.000 0.261 417 G C 1.164 176.104 174.900 0.066 0.000 1.173 417 G CA -0.374 44.803 45.100 0.128 0.000 0.835 417 G HN 0.435 nan 8.290 nan 0.000 0.534 418 R N -0.076 120.399 120.500 -0.042 0.000 2.323 418 R HA 0.192 4.527 4.340 -0.007 0.000 0.198 418 R C 1.934 177.709 176.300 -0.875 0.000 0.988 418 R CA -0.098 55.693 56.100 -0.515 0.000 1.041 418 R CB -0.108 30.004 30.300 -0.314 0.000 0.926 418 R HN 0.443 nan 8.270 nan 0.000 0.476 419 I N 0.956 121.149 120.570 -0.629 0.000 2.657 419 I HA -0.263 3.903 4.170 -0.007 0.000 0.261 419 I C 1.206 177.103 176.117 -0.366 0.000 1.212 419 I CA 1.331 62.323 61.300 -0.512 0.000 1.453 419 I CB 0.202 38.145 38.000 -0.094 0.000 1.092 419 I HN 0.218 nan 8.210 nan 0.000 0.452 420 Q N 0.423 119.966 119.800 -0.428 0.000 2.392 420 Q HA -0.089 4.247 4.340 -0.007 0.000 0.203 420 Q C 1.695 177.226 176.000 -0.781 0.000 0.917 420 Q CA 0.521 56.093 55.803 -0.384 0.000 0.939 420 Q CB -0.219 28.472 28.738 -0.079 0.000 1.063 420 Q HN 0.793 nan 8.270 nan 0.000 0.516 421 W N 1.200 121.780 121.300 -1.200 0.000 2.308 421 W HA -0.235 4.420 4.660 -0.009 0.000 0.301 421 W C 1.396 177.565 176.519 -0.583 0.000 1.220 421 W CA 1.582 58.006 57.345 -1.535 0.000 1.240 421 W CB -1.287 27.481 29.460 -1.153 0.000 1.142 421 W HN 0.183 nan 8.180 nan 0.000 0.521 422 S N 0.953 115.761 115.700 -1.486 0.000 2.522 422 S HA -0.012 4.453 4.470 -0.007 0.000 0.227 422 S C 0.836 175.152 174.600 -0.473 0.000 0.986 422 S CA 0.333 57.786 58.200 -1.245 0.000 0.929 422 S CB -0.486 61.728 63.200 -1.643 0.000 0.769 422 S HN 0.285 nan 8.310 nan 0.000 0.529 423 K N 1.493 121.723 120.400 -0.284 0.000 2.265 423 K HA 0.420 4.736 4.320 -0.007 0.000 0.242 423 K C -1.258 175.433 176.600 0.151 0.000 1.137 423 K CA -0.325 55.937 56.287 -0.042 0.000 1.082 423 K CB 0.504 33.006 32.500 0.004 0.000 1.731 423 K HN 0.212 nan 8.250 nan 0.000 0.392 424 L N 1.936 123.235 121.223 0.127 0.000 2.349 424 L HA 0.271 4.607 4.340 -0.007 0.000 0.278 424 L C -0.868 175.984 176.870 -0.030 0.000 0.996 424 L CA -0.624 54.302 54.840 0.144 0.000 0.825 424 L CB 1.667 43.883 42.059 0.262 0.000 1.243 424 L HN 0.273 nan 8.230 nan 0.000 0.412 425 Q N 3.565 123.290 119.800 -0.126 0.000 2.314 425 Q HA 0.482 4.818 4.340 -0.007 0.000 0.257 425 Q C -1.531 174.117 176.000 -0.588 0.000 0.975 425 Q CA -0.132 55.449 55.803 -0.369 0.000 0.933 425 Q CB 1.062 29.548 28.738 -0.419 0.000 1.195 425 Q HN 0.515 nan 8.270 nan 0.000 0.426 426 V N 5.723 125.315 119.914 -0.536 0.000 2.394 426 V HA 0.434 4.549 4.120 -0.007 0.000 0.282 426 V C -0.647 175.072 176.094 -0.625 0.000 1.031 426 V CA -0.580 61.436 62.300 -0.473 0.000 0.881 426 V CB 0.625 32.302 31.823 -0.243 0.000 0.982 426 V HN 0.627 nan 8.190 nan 0.000 0.451 427 F N 2.540 122.361 119.950 -0.215 0.000 2.361 427 F HA 0.377 4.903 4.527 -0.001 0.000 0.364 427 F C 0.364 175.996 175.800 -0.280 0.000 1.117 427 F CA -1.366 56.504 58.000 -0.217 0.000 1.071 427 F CB 1.082 39.965 39.000 -0.194 0.000 1.188 427 F HN 0.453 nan 8.300 nan 0.000 0.464 428 D N 3.108 123.481 120.400 -0.046 0.000 2.352 428 D HA 0.390 5.026 4.640 -0.007 0.000 0.245 428 D C 0.179 176.316 176.300 -0.273 0.000 1.224 428 D CA 0.151 54.049 54.000 -0.171 0.000 0.879 428 D CB 1.149 41.892 40.800 -0.095 0.000 1.057 428 D HN 0.607 nan 8.370 nan 0.000 0.491 429 A N 4.611 127.096 122.820 -0.557 0.000 2.637 429 A HA 0.159 4.475 4.320 -0.007 0.000 0.293 429 A C 1.604 178.911 177.584 -0.463 0.000 1.216 429 A CA -0.402 51.064 52.037 -0.953 0.000 0.956 429 A CB 0.049 18.014 19.000 -1.726 0.000 1.174 429 A HN 0.561 nan 8.150 nan 0.000 0.525 430 R N 0.659 121.002 120.500 -0.263 0.000 2.285 430 R HA -0.103 4.233 4.340 -0.007 0.000 0.213 430 R C 0.725 176.989 176.300 -0.061 0.000 1.068 430 R CA 1.278 57.293 56.100 -0.142 0.000 1.004 430 R CB -0.031 30.223 30.300 -0.076 0.000 0.873 430 R HN 0.662 nan 8.270 nan 0.000 0.467 431 D N -0.557 119.843 120.400 -0.000 0.000 2.328 431 D HA -0.059 4.576 4.640 -0.007 0.000 0.226 431 D C 0.331 176.731 176.300 0.168 0.000 1.066 431 D CA -0.233 53.820 54.000 0.088 0.000 0.861 431 D CB -0.500 40.372 40.800 0.121 0.000 0.912 431 D HN 0.013 nan 8.370 nan 0.000 0.521 432 C N 1.062 120.470 119.300 0.180 0.000 2.652 432 C HA 0.493 4.949 4.460 -0.007 0.000 0.412 432 C C 1.748 176.951 174.990 0.354 0.000 1.294 432 C CA 0.678 59.899 59.018 0.338 0.000 2.127 432 C CB 0.184 28.197 27.740 0.455 0.000 2.691 432 C HN 0.560 nan 8.230 nan 0.000 0.615 433 T N -0.094 114.690 114.554 0.384 0.000 3.009 433 T HA 0.275 4.621 4.350 -0.007 0.000 0.267 433 T C 0.240 175.088 174.700 0.246 0.000 0.942 433 T CA 0.581 62.906 62.100 0.375 0.000 0.883 433 T CB -0.191 68.813 68.868 0.227 0.000 1.192 433 T HN 0.948 nan 8.240 nan 0.000 0.524 434 T N -1.918 112.767 114.554 0.218 0.000 2.812 434 T HA 0.805 5.150 4.350 -0.007 0.000 0.294 434 T C 1.229 175.991 174.700 0.104 0.000 1.159 434 T CA -0.164 62.007 62.100 0.119 0.000 1.008 434 T CB 1.389 70.350 68.868 0.155 0.000 1.289 434 T HN 0.074 nan 8.240 nan 0.000 0.514 435 A N -0.171 122.702 122.820 0.089 0.000 1.970 435 A HA 0.083 4.399 4.320 -0.007 0.000 0.216 435 A C 1.937 179.503 177.584 -0.031 0.000 1.170 435 A CA 1.463 53.532 52.037 0.054 0.000 0.645 435 A CB -1.407 17.673 19.000 0.133 0.000 0.816 435 A HN 0.995 nan 8.150 nan 0.000 0.447 436 H N -0.343 118.784 119.070 0.095 0.000 2.319 436 H HA -0.070 5.525 4.556 1.732 0.000 0.299 436 H C 2.384 177.700 175.328 -0.019 0.000 1.092 436 H CA 1.819 57.858 56.048 -0.016 0.000 1.302 436 H CB -0.334 29.507 29.762 0.131 0.000 1.373 436 H HN 0.480 nan 8.280 nan 0.000 0.497 437 G N 0.220 109.129 108.800 0.181 0.000 2.459 437 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.217 437 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.217 437 G C 1.649 176.687 174.900 0.231 0.000 1.183 437 G CA 1.272 46.486 45.100 0.190 0.000 0.776 437 G HN 0.293 nan 8.290 nan 0.000 0.552 438 M N -0.475 119.200 119.600 0.123 0.000 2.106 438 M HA -0.020 4.455 4.480 -0.007 0.000 0.259 438 M C 2.337 178.652 176.300 0.025 0.000 1.068 438 M CA 1.525 56.805 55.300 -0.034 0.000 1.100 438 M CB -0.458 31.923 32.600 -0.365 0.000 1.351 438 M HN 0.317 nan 8.290 nan 0.000 0.404 439 F N 1.111 120.851 119.950 -0.350 0.000 2.171 439 F HA -0.276 4.318 4.527 0.112 0.000 0.300 439 F C 2.081 177.768 175.800 -0.190 0.000 1.090 439 F CA 1.892 59.615 58.000 -0.461 0.000 1.293 439 F CB -0.211 38.079 39.000 -1.183 0.000 1.013 439 F HN 0.171 nan 8.300 nan 0.000 0.486 440 N N -0.415 118.108 118.700 -0.295 0.000 2.106 440 N HA -0.238 4.497 4.740 -0.007 0.000 0.188 440 N C 1.805 177.163 175.510 -0.252 0.000 1.029 440 N CA 1.906 54.743 53.050 -0.356 0.000 0.848 440 N CB -0.760 37.595 38.487 -0.220 0.000 1.007 440 N HN 0.463 nan 8.380 nan 0.000 0.423 441 Y N 0.269 120.535 120.300 -0.057 0.000 2.256 441 Y HA -0.089 4.453 4.550 -0.014 0.000 0.288 441 Y C 2.068 177.964 175.900 -0.006 0.000 1.155 441 Y CA 0.985 59.086 58.100 0.001 0.000 1.203 441 Y CB -0.018 38.574 38.460 0.221 0.000 0.980 441 Y HN 0.160 nan 8.280 nan 0.000 0.530 442 I N -1.811 118.853 120.570 0.157 0.000 2.333 442 I HA -0.297 3.868 4.170 -0.007 0.000 0.246 442 I C 2.192 178.282 176.117 -0.044 0.000 1.106 442 I CA 0.617 61.970 61.300 0.089 0.000 1.411 442 I CB -0.421 37.621 38.000 0.070 0.000 1.082 442 I HN 0.264 nan 8.210 nan 0.000 0.420 443 C N 0.981 120.126 119.300 -0.258 0.000 2.413 443 C HA -0.136 4.320 4.460 -0.007 0.000 0.277 443 C C 2.526 177.436 174.990 -0.134 0.000 1.265 443 C CA 0.826 59.684 59.018 -0.267 0.000 1.752 443 C CB -1.439 26.007 27.740 -0.490 0.000 1.998 443 C HN 0.549 nan 8.230 nan 0.000 0.489 444 N N -0.325 118.285 118.700 -0.150 0.000 2.331 444 N HA -0.100 4.636 4.740 -0.007 0.000 0.180 444 N C 1.419 176.883 175.510 -0.077 0.000 1.019 444 N CA 1.085 54.043 53.050 -0.154 0.000 0.881 444 N CB -0.668 37.650 38.487 -0.282 0.000 0.972 444 N HN 0.768 nan 8.380 nan 0.000 0.435 445 H N 0.289 119.298 119.070 -0.103 0.000 2.299 445 H HA 0.017 4.568 4.556 -0.008 0.000 0.302 445 H C 1.854 177.260 175.328 0.131 0.000 1.078 445 H CA 1.435 57.516 56.048 0.055 0.000 1.323 445 H CB 0.074 29.901 29.762 0.107 0.000 1.381 445 H HN -0.147 nan 8.280 nan 0.000 0.498 446 V N 1.227 121.322 119.914 0.302 0.000 2.278 446 V HA -0.339 3.777 4.120 -0.007 0.000 0.251 446 V C 2.501 178.692 176.094 0.161 0.000 1.062 446 V CA 2.464 64.880 62.300 0.193 0.000 1.038 446 V CB -0.607 31.252 31.823 0.060 0.000 0.646 446 V HN 0.453 nan 8.190 nan 0.000 0.447 447 K N -1.163 119.303 120.400 0.109 0.000 2.057 447 K HA -0.219 4.097 4.320 -0.007 0.000 0.206 447 K C 2.273 178.933 176.600 0.101 0.000 1.050 447 K CA 1.736 58.069 56.287 0.076 0.000 0.935 447 K CB -0.361 32.160 32.500 0.035 0.000 0.715 447 K HN 0.525 nan 8.250 nan 0.000 0.439 448 Y N 0.889 121.215 120.300 0.044 0.000 2.145 448 Y HA -0.237 4.307 4.550 -0.009 0.000 0.286 448 Y C 1.997 177.963 175.900 0.109 0.000 1.145 448 Y CA 1.886 60.035 58.100 0.082 0.000 1.148 448 Y CB -0.494 38.048 38.460 0.138 0.000 0.981 448 Y HN 0.167 nan 8.280 nan 0.000 0.507 449 A N -0.425 122.541 122.820 0.244 0.000 1.858 449 A HA -0.185 4.130 4.320 -0.007 0.000 0.216 449 A C 2.223 179.852 177.584 0.076 0.000 1.190 449 A CA 2.420 54.562 52.037 0.175 0.000 0.617 449 A CB -1.450 17.743 19.000 0.322 0.000 0.827 449 A HN 0.527 nan 8.150 nan 0.000 0.443 450 T N -0.090 114.521 114.554 0.094 0.000 2.635 450 T HA -0.200 4.145 4.350 -0.007 0.000 0.267 450 T C 1.139 175.841 174.700 0.003 0.000 1.040 450 T CA 1.595 63.734 62.100 0.065 0.000 1.156 450 T CB -0.521 68.387 68.868 0.067 0.000 0.863 450 T HN 0.643 nan 8.240 nan 0.000 0.430 451 N N 1.026 119.698 118.700 -0.046 0.000 2.727 451 N HA -0.218 4.518 4.740 -0.007 0.000 0.249 451 N C -0.391 175.092 175.510 -0.045 0.000 1.048 451 N CA 0.832 53.832 53.050 -0.084 0.000 0.714 451 N CB -1.542 36.856 38.487 -0.149 0.000 0.959 451 N HN 0.654 nan 8.380 nan 0.000 0.544 452 K N -2.475 117.912 120.400 -0.022 0.000 3.016 452 K HA -0.223 4.092 4.320 -0.007 0.000 0.262 452 K C 1.049 177.635 176.600 -0.023 0.000 1.043 452 K CA 1.014 57.290 56.287 -0.019 0.000 0.761 452 K CB -1.767 30.719 32.500 -0.023 0.000 1.230 452 K HN 0.909 nan 8.250 nan 0.000 0.485 453 G N 0.467 109.259 108.800 -0.013 0.000 2.259 453 G HA2 -0.329 3.626 3.960 -0.007 0.000 0.217 453 G HA3 -0.329 3.626 3.960 -0.007 0.000 0.217 453 G C -0.072 174.815 174.900 -0.022 0.000 1.001 453 G CA 0.119 45.210 45.100 -0.015 0.000 0.627 453 G HN 0.491 nan 8.290 nan 0.000 0.501 454 N N 1.446 120.122 118.700 -0.040 0.000 3.322 454 N HA 0.433 5.169 4.740 -0.007 0.000 0.290 454 N C 0.725 176.203 175.510 -0.054 0.000 1.297 454 N CA -0.512 52.498 53.050 -0.068 0.000 1.167 454 N CB -0.241 38.202 38.487 -0.073 0.000 1.434 454 N HN 0.394 nan 8.380 nan 0.000 0.526 455 L N 1.558 122.778 121.223 -0.006 0.000 2.543 455 L HA 0.067 4.402 4.340 -0.007 0.000 0.285 455 L C 0.546 177.522 176.870 0.178 0.000 1.236 455 L CA 0.428 55.333 54.840 0.108 0.000 0.871 455 L CB 0.126 42.336 42.059 0.252 0.000 1.121 455 L HN 0.332 nan 8.230 nan 0.000 0.501 456 R N 1.382 121.990 120.500 0.180 0.000 2.744 456 R HA 0.426 4.761 4.340 -0.007 0.000 0.279 456 R C -0.870 175.581 176.300 0.251 0.000 0.977 456 R CA -0.778 55.455 56.100 0.222 0.000 0.906 456 R CB 2.053 32.362 30.300 0.016 0.000 1.197 456 R HN 0.536 nan 8.270 nan 0.000 0.463 457 S N 0.998 116.840 115.700 0.235 0.000 2.564 457 S HA 0.567 5.032 4.470 -0.007 0.000 0.278 457 S C -0.447 174.188 174.600 0.059 0.000 1.333 457 S CA -0.278 57.963 58.200 0.068 0.000 1.048 457 S CB 1.275 64.462 63.200 -0.023 0.000 0.900 457 S HN 0.666 nan 8.310 nan 0.000 0.505 458 A N 2.619 125.431 122.820 -0.013 0.000 2.606 458 A HA 0.824 5.139 4.320 -0.007 0.000 0.293 458 A C -1.286 176.283 177.584 -0.025 0.000 1.082 458 A CA -0.643 51.306 52.037 -0.147 0.000 0.685 458 A CB 1.140 19.973 19.000 -0.279 0.000 1.284 458 A HN 0.805 nan 8.150 nan 0.000 0.408 459 I N 0.216 120.748 120.570 -0.063 0.000 2.802 459 I HA 0.702 4.868 4.170 -0.007 0.000 0.298 459 I C -1.156 175.023 176.117 0.103 0.000 1.176 459 I CA -0.141 61.268 61.300 0.183 0.000 1.025 459 I CB 2.477 40.533 38.000 0.093 0.000 1.243 459 I HN 0.591 nan 8.210 nan 0.000 0.424 460 T N 7.583 122.249 114.554 0.186 0.000 2.812 460 T HA 0.573 4.919 4.350 -0.007 0.000 0.282 460 T C -0.491 173.981 174.700 -0.379 0.000 0.990 460 T CA -0.261 61.811 62.100 -0.047 0.000 0.960 460 T CB 0.955 69.843 68.868 0.034 0.000 0.948 460 T HN 0.300 nan 8.240 nan 0.000 0.438 461 I N 4.251 124.507 120.570 -0.523 0.000 2.359 461 I HA 0.395 4.561 4.170 -0.007 0.000 0.284 461 I C -0.406 175.342 176.117 -0.615 0.000 1.018 461 I CA -0.723 60.278 61.300 -0.498 0.000 1.173 461 I CB 0.584 38.283 38.000 -0.501 0.000 1.326 461 I HN 0.444 nan 8.210 nan 0.000 0.462 462 F N 6.498 126.361 119.950 -0.145 0.000 2.399 462 F HA 0.355 4.886 4.527 0.007 0.000 0.313 462 F C -1.799 173.849 175.800 -0.254 0.000 1.202 462 F CA -2.203 55.637 58.000 -0.267 0.000 1.192 462 F CB -0.386 38.502 39.000 -0.187 0.000 1.256 462 F HN 0.218 nan 8.300 nan 0.000 0.558 463 P HA -0.012 nan 4.420 nan 0.000 0.265 463 P C -0.951 176.273 177.300 -0.127 0.000 1.187 463 P CA -0.118 62.790 63.100 -0.320 0.000 0.766 463 P CB 0.248 31.562 31.700 -0.643 0.000 0.820 464 Q N 3.184 122.903 119.800 -0.134 0.000 2.394 464 Q HA 0.145 4.480 4.340 -0.007 0.000 0.248 464 Q C 0.176 176.043 176.000 -0.220 0.000 0.992 464 Q CA -0.615 54.922 55.803 -0.444 0.000 0.888 464 Q CB 0.744 28.943 28.738 -0.899 0.000 1.257 464 Q HN 0.312 nan 8.270 nan 0.000 0.462 465 R N 0.737 121.115 120.500 -0.204 0.000 2.678 465 R HA -0.083 4.253 4.340 -0.007 0.000 0.264 465 R C 0.100 176.343 176.300 -0.094 0.000 0.995 465 R CA 1.417 57.466 56.100 -0.084 0.000 1.098 465 R CB 0.421 30.666 30.300 -0.091 0.000 0.949 465 R HN 0.996 nan 8.270 nan 0.000 0.422 466 T N -0.768 113.761 114.554 -0.041 0.000 3.066 466 T HA 0.018 4.364 4.350 -0.007 0.000 0.176 466 T C 0.925 175.574 174.700 -0.084 0.000 0.826 466 T CA 0.139 62.192 62.100 -0.078 0.000 1.280 466 T CB -0.389 68.419 68.868 -0.099 0.000 2.214 466 T HN 0.702 nan 8.240 nan 0.000 0.399 467 D N 1.093 121.418 120.400 -0.126 0.000 2.349 467 D HA 0.254 4.890 4.640 -0.007 0.000 0.224 467 D C 1.619 177.910 176.300 -0.015 0.000 1.029 467 D CA 0.856 54.806 54.000 -0.082 0.000 0.879 467 D CB -0.579 40.147 40.800 -0.124 0.000 0.906 467 D HN 1.077 nan 8.370 nan 0.000 0.528 468 G N 0.619 109.428 108.800 0.015 0.000 2.176 468 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.253 468 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.253 468 G C 0.713 175.670 174.900 0.095 0.000 0.979 468 G CA 0.325 45.451 45.100 0.044 0.000 0.641 468 G HN 0.477 nan 8.290 nan 0.000 0.530 469 K N -0.458 120.057 120.400 0.192 0.000 2.478 469 K HA 0.416 4.731 4.320 -0.007 0.000 0.205 469 K C 0.497 177.252 176.600 0.258 0.000 1.033 469 K CA -0.109 56.313 56.287 0.226 0.000 1.091 469 K CB 0.497 33.131 32.500 0.223 0.000 0.844 469 K HN 0.396 nan 8.250 nan 0.000 0.507 470 H N -0.212 118.878 119.070 0.032 0.000 2.985 470 H HA 0.160 4.713 4.556 -0.005 0.000 0.246 470 H C -1.029 174.341 175.328 0.069 0.000 1.181 470 H CA -0.926 55.142 56.048 0.033 0.000 0.972 470 H CB 0.296 30.096 29.762 0.064 0.000 2.016 470 H HN 0.049 nan 8.280 nan 0.000 0.672 471 D N 0.499 120.991 120.400 0.154 0.000 2.455 471 D HA 0.014 4.650 4.640 -0.007 0.000 0.241 471 D C -0.065 176.315 176.300 0.133 0.000 1.138 471 D CA 0.499 54.598 54.000 0.164 0.000 0.877 471 D CB 0.418 41.269 40.800 0.085 0.000 1.187 471 D HN 0.062 nan 8.370 nan 0.000 0.451 472 F N 2.438 122.414 119.950 0.043 0.000 2.410 472 F HA 0.389 4.910 4.527 -0.010 0.000 0.348 472 F C 0.984 176.810 175.800 0.043 0.000 1.106 472 F CA -0.190 57.825 58.000 0.025 0.000 1.163 472 F CB 0.738 39.770 39.000 0.053 0.000 1.129 472 F HN -0.131 nan 8.300 nan 0.000 0.516 473 R N 1.909 122.513 120.500 0.174 0.000 2.604 473 R HA 0.440 4.776 4.340 -0.007 0.000 0.281 473 R C -1.697 174.730 176.300 0.211 0.000 1.020 473 R CA -0.912 55.299 56.100 0.184 0.000 0.899 473 R CB 1.969 32.377 30.300 0.182 0.000 1.205 473 R HN 0.357 nan 8.270 nan 0.000 0.450 474 V N 3.916 123.941 119.914 0.185 0.000 2.368 474 V HA 0.102 4.218 4.120 -0.007 0.000 0.266 474 V C 0.725 176.994 176.094 0.292 0.000 1.045 474 V CA -0.428 61.990 62.300 0.196 0.000 0.899 474 V CB 0.744 32.633 31.823 0.110 0.000 1.006 474 V HN 0.715 nan 8.190 nan 0.000 0.470 475 W N 2.511 123.855 121.300 0.074 0.000 2.355 475 W HA -0.081 4.592 4.660 0.022 0.000 0.309 475 W C 1.226 177.806 176.519 0.102 0.000 1.206 475 W CA 0.197 57.655 57.345 0.188 0.000 1.284 475 W CB -0.825 28.884 29.460 0.415 0.000 1.145 475 W HN 0.549 nan 8.180 nan 0.000 0.502 476 N N 0.296 119.096 118.700 0.167 0.000 2.329 476 N HA -0.045 4.691 4.740 -0.007 0.000 0.237 476 N C 1.163 176.552 175.510 -0.202 0.000 1.258 476 N CA 1.128 53.962 53.050 -0.360 0.000 0.866 476 N CB 0.283 38.615 38.487 -0.259 0.000 1.102 476 N HN -0.074 nan 8.380 nan 0.000 0.440 477 S N -0.184 115.368 115.700 -0.247 0.000 2.458 477 S HA 0.009 4.475 4.470 -0.007 0.000 0.223 477 S C 0.200 174.711 174.600 -0.149 0.000 1.019 477 S CA 0.423 58.540 58.200 -0.138 0.000 0.937 477 S CB 0.041 63.212 63.200 -0.048 0.000 0.788 477 S HN 0.626 nan 8.310 nan 0.000 0.511 478 Q N -0.290 119.405 119.800 -0.176 0.000 2.397 478 Q HA 0.504 4.840 4.340 -0.007 0.000 0.275 478 Q C 0.190 176.056 176.000 -0.223 0.000 1.090 478 Q CA -0.526 55.161 55.803 -0.194 0.000 0.809 478 Q CB 2.006 30.669 28.738 -0.125 0.000 1.362 478 Q HN 0.058 nan 8.270 nan 0.000 0.431 479 L N 0.742 121.829 121.223 -0.226 0.000 2.043 479 L HA -0.115 4.220 4.340 -0.007 0.000 0.212 479 L C 0.586 177.308 176.870 -0.245 0.000 1.075 479 L CA 1.537 56.261 54.840 -0.194 0.000 0.752 479 L CB -0.172 41.769 42.059 -0.196 0.000 0.891 479 L HN 0.527 nan 8.230 nan 0.000 0.432 480 I N -0.353 119.978 120.570 -0.397 0.000 2.410 480 I HA 0.353 4.519 4.170 -0.007 0.000 0.286 480 I C -0.283 175.265 176.117 -0.948 0.000 1.009 480 I CA -0.265 60.642 61.300 -0.654 0.000 1.111 480 I CB 1.456 38.969 38.000 -0.811 0.000 1.262 480 I HN 0.062 nan 8.210 nan 0.000 0.443 481 R N 4.295 124.398 120.500 -0.662 0.000 2.710 481 R HA 0.496 4.832 4.340 -0.007 0.000 0.270 481 R C -1.686 174.430 176.300 -0.307 0.000 1.021 481 R CA -1.041 54.775 56.100 -0.473 0.000 0.889 481 R CB 2.515 32.717 30.300 -0.164 0.000 1.243 481 R HN 0.378 nan 8.270 nan 0.000 0.464 482 Y N 0.351 120.719 120.300 0.112 0.000 2.310 482 Y HA 0.458 5.004 4.550 -0.007 0.000 0.326 482 Y C 0.914 176.905 175.900 0.153 0.000 1.151 482 Y CA -0.735 57.473 58.100 0.181 0.000 1.195 482 Y CB 1.475 40.111 38.460 0.292 0.000 1.210 482 Y HN 0.640 nan 8.280 nan 0.000 0.483 483 A N 1.778 124.794 122.820 0.327 0.000 2.386 483 A HA 0.586 4.902 4.320 -0.007 0.000 0.246 483 A C 0.441 178.010 177.584 -0.026 0.000 1.089 483 A CA 0.356 52.450 52.037 0.095 0.000 0.790 483 A CB -0.240 18.836 19.000 0.127 0.000 1.042 483 A HN 0.907 nan 8.150 nan 0.000 0.497 484 G N -0.652 107.966 108.800 -0.304 0.000 2.719 484 G HA2 0.579 4.534 3.960 -0.007 0.000 0.298 484 G HA3 0.579 4.534 3.960 -0.007 0.000 0.298 484 G C -1.530 173.134 174.900 -0.393 0.000 1.433 484 G CA -0.319 44.653 45.100 -0.213 0.000 1.034 484 G HN 0.531 nan 8.290 nan 0.000 0.517 485 Y N 0.734 121.059 120.300 0.042 0.000 2.391 485 Y HA 0.519 5.063 4.550 -0.009 0.000 0.341 485 Y C 0.493 176.399 175.900 0.011 0.000 0.965 485 Y CA -1.171 56.948 58.100 0.032 0.000 1.067 485 Y CB 2.236 40.715 38.460 0.032 0.000 1.199 485 Y HN 0.308 nan 8.280 nan 0.000 0.450 486 K N 2.625 123.108 120.400 0.138 0.000 2.249 486 K HA 0.314 4.630 4.320 -0.007 0.000 0.280 486 K C -0.649 175.999 176.600 0.079 0.000 1.033 486 K CA -0.453 55.884 56.287 0.082 0.000 0.946 486 K CB 0.764 33.294 32.500 0.049 0.000 1.005 486 K HN 0.677 nan 8.250 nan 0.000 0.469 487 Q N 2.782 122.614 119.800 0.053 0.000 2.312 487 Q HA 0.177 4.513 4.340 -0.007 0.000 0.263 487 Q C -1.816 174.195 176.000 0.019 0.000 0.995 487 Q CA -2.184 53.638 55.803 0.033 0.000 0.853 487 Q CB 1.666 30.418 28.738 0.023 0.000 1.300 487 Q HN 0.300 nan 8.270 nan 0.000 0.448 488 P HA -0.315 nan 4.420 nan 0.000 0.219 488 P C 0.799 178.101 177.300 0.003 0.000 1.151 488 P CA 1.447 64.549 63.100 0.005 0.000 0.850 488 P CB 0.277 31.975 31.700 -0.002 0.000 0.784 489 D N -1.117 119.285 120.400 0.003 0.000 2.137 489 D HA -0.193 4.442 4.640 -0.007 0.000 0.189 489 D C 1.723 178.027 176.300 0.006 0.000 0.998 489 D CA 2.636 56.638 54.000 0.003 0.000 0.839 489 D CB -0.593 40.209 40.800 0.003 0.000 0.962 489 D HN 0.274 nan 8.370 nan 0.000 0.446 490 G N -1.016 107.790 108.800 0.010 0.000 2.901 490 G HA2 -0.146 3.809 3.960 -0.007 0.000 0.194 490 G HA3 -0.146 3.809 3.960 -0.007 0.000 0.194 490 G C 0.540 175.449 174.900 0.015 0.000 1.020 490 G CA 0.738 45.845 45.100 0.012 0.000 0.787 490 G HN 0.731 nan 8.290 nan 0.000 0.477 491 S N -0.117 115.592 115.700 0.015 0.000 2.607 491 S HA 0.752 5.217 4.470 -0.007 0.000 0.272 491 S C -0.053 174.560 174.600 0.022 0.000 1.166 491 S CA 0.474 58.684 58.200 0.016 0.000 1.021 491 S CB 1.551 64.759 63.200 0.014 0.000 1.113 491 S HN 0.495 nan 8.310 nan 0.000 0.531 492 T N 1.102 115.667 114.554 0.019 0.000 2.848 492 T HA 0.538 4.883 4.350 -0.007 0.000 0.285 492 T C -1.247 173.470 174.700 0.027 0.000 0.995 492 T CA -0.456 61.659 62.100 0.024 0.000 0.970 492 T CB 1.168 70.035 68.868 -0.002 0.000 0.976 492 T HN 0.553 nan 8.240 nan 0.000 0.441 493 L N 3.821 125.090 121.223 0.078 0.000 2.282 493 L HA 0.759 5.094 4.340 -0.007 0.000 0.288 493 L C 0.669 177.620 176.870 0.135 0.000 1.033 493 L CA 1.144 56.042 54.840 0.096 0.000 0.807 493 L CB 0.070 42.190 42.059 0.101 0.000 1.209 493 L HN 0.978 nan 8.230 nan 0.000 0.423 494 G N 3.899 112.718 108.800 0.032 0.000 2.527 494 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.227 494 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.227 494 G C -0.789 173.892 174.900 -0.365 0.000 1.291 494 G CA -0.070 45.020 45.100 -0.016 0.000 0.904 494 G HN 0.820 nan 8.290 nan 0.000 0.577 495 D N 1.620 121.868 120.400 -0.253 0.000 2.339 495 D HA 0.510 5.146 4.640 -0.007 0.000 0.241 495 D C -0.980 175.240 176.300 -0.132 0.000 1.183 495 D CA -1.803 51.999 54.000 -0.330 0.000 0.859 495 D CB 1.400 42.276 40.800 0.127 0.000 1.067 495 D HN 0.036 nan 8.370 nan 0.000 0.484 496 P HA 0.057 nan 4.420 nan 0.000 0.237 496 P C 0.851 178.154 177.300 0.005 0.000 1.178 496 P CA 0.265 63.333 63.100 -0.054 0.000 0.766 496 P CB 0.262 31.930 31.700 -0.053 0.000 0.876 497 A N 0.509 123.348 122.820 0.032 0.000 2.019 497 A HA -0.138 4.178 4.320 -0.007 0.000 0.219 497 A C 1.745 179.389 177.584 0.101 0.000 1.164 497 A CA 1.388 53.476 52.037 0.085 0.000 0.644 497 A CB -0.901 18.174 19.000 0.125 0.000 0.805 497 A HN 0.157 nan 8.150 nan 0.000 0.449 498 N N -0.406 118.345 118.700 0.085 0.000 2.214 498 N HA 0.135 4.871 4.740 -0.007 0.000 0.214 498 N C 1.179 176.722 175.510 0.055 0.000 1.132 498 N CA 0.272 53.384 53.050 0.103 0.000 0.856 498 N CB 0.598 39.156 38.487 0.118 0.000 1.020 498 N HN 0.208 nan 8.380 nan 0.000 0.509 499 V N 1.364 121.287 119.914 0.015 0.000 2.231 499 V HA -0.313 3.802 4.120 -0.007 0.000 0.248 499 V C 2.626 178.689 176.094 -0.051 0.000 1.054 499 V CA 1.902 64.182 62.300 -0.033 0.000 1.015 499 V CB -0.491 31.325 31.823 -0.011 0.000 0.638 499 V HN 0.351 nan 8.190 nan 0.000 0.444 500 Q N -1.204 118.577 119.800 -0.032 0.000 2.045 500 Q HA -0.283 4.053 4.340 -0.007 0.000 0.206 500 Q C 2.144 177.989 176.000 -0.257 0.000 0.991 500 Q CA 2.584 58.314 55.803 -0.122 0.000 0.851 500 Q CB -0.263 28.426 28.738 -0.082 0.000 0.911 500 Q HN 0.653 nan 8.270 nan 0.000 0.418 501 F N 0.529 120.246 119.950 -0.390 0.000 2.146 501 F HA -0.169 4.350 4.527 -0.014 0.000 0.298 501 F C 2.153 177.789 175.800 -0.274 0.000 1.096 501 F CA 1.801 59.537 58.000 -0.441 0.000 1.275 501 F CB -0.411 38.432 39.000 -0.263 0.000 1.008 501 F HN 0.003 nan 8.300 nan 0.000 0.480 502 T N 0.063 114.527 114.554 -0.149 0.000 2.833 502 T HA -0.189 4.156 4.350 -0.007 0.000 0.269 502 T C 1.742 176.322 174.700 -0.200 0.000 1.054 502 T CA 1.755 63.721 62.100 -0.224 0.000 1.135 502 T CB -0.301 68.410 68.868 -0.262 0.000 0.869 502 T HN 0.421 nan 8.240 nan 0.000 0.466 503 E N 0.581 120.670 120.200 -0.185 0.000 2.072 503 E HA -0.004 4.342 4.350 -0.007 0.000 0.190 503 E C 2.269 178.766 176.600 -0.172 0.000 0.982 503 E CA 0.722 57.047 56.400 -0.124 0.000 0.803 503 E CB -0.187 29.455 29.700 -0.097 0.000 0.755 503 E HN 0.457 nan 8.360 nan 0.000 0.453 504 I N 1.086 121.487 120.570 -0.282 0.000 2.248 504 I HA -0.347 3.819 4.170 -0.007 0.000 0.248 504 I C 2.472 178.406 176.117 -0.306 0.000 1.107 504 I CA 0.850 61.977 61.300 -0.289 0.000 1.373 504 I CB -0.599 37.187 38.000 -0.357 0.000 1.055 504 I HN 0.276 nan 8.210 nan 0.000 0.418 505 C N 0.993 120.027 119.300 -0.443 0.000 2.436 505 C HA -0.137 4.318 4.460 -0.007 0.000 0.277 505 C C 2.764 177.722 174.990 -0.053 0.000 1.241 505 C CA 0.531 59.329 59.018 -0.368 0.000 1.721 505 C CB -0.846 26.533 27.740 -0.601 0.000 2.043 505 C HN 0.429 nan 8.230 nan 0.000 0.472 506 I N 0.855 121.460 120.570 0.058 0.000 2.286 506 I HA -0.238 3.927 4.170 -0.007 0.000 0.248 506 I C 2.744 178.860 176.117 -0.001 0.000 1.115 506 I CA 1.483 62.852 61.300 0.115 0.000 1.392 506 I CB -0.710 37.367 38.000 0.128 0.000 1.065 506 I HN 0.495 nan 8.210 nan 0.000 0.418 507 Q N 1.124 120.886 119.800 -0.065 0.000 2.515 507 Q HA -0.142 4.193 4.340 -0.007 0.000 0.212 507 Q C 0.904 176.824 176.000 -0.134 0.000 0.970 507 Q CA 0.924 56.664 55.803 -0.105 0.000 0.941 507 Q CB 0.270 28.928 28.738 -0.132 0.000 0.998 507 Q HN 0.552 nan 8.270 nan 0.000 0.518 508 Q N -0.584 119.145 119.800 -0.118 0.000 2.182 508 Q HA 0.180 4.516 4.340 -0.007 0.000 0.305 508 Q C -0.024 175.927 176.000 -0.082 0.000 0.880 508 Q CA 0.261 55.986 55.803 -0.130 0.000 1.131 508 Q CB 1.195 29.831 28.738 -0.170 0.000 1.237 508 Q HN 0.523 nan 8.270 nan 0.000 0.447 509 G N 1.259 110.033 108.800 -0.043 0.000 2.221 509 G HA2 -0.257 3.698 3.960 -0.007 0.000 0.265 509 G HA3 -0.257 3.698 3.960 -0.007 0.000 0.265 509 G C -0.536 174.399 174.900 0.058 0.000 1.041 509 G CA 0.090 45.180 45.100 -0.017 0.000 0.807 509 G HN 0.455 nan 8.290 nan 0.000 0.502 510 W N 1.804 123.034 121.300 -0.116 0.000 2.335 510 W HA 0.625 5.275 4.660 -0.016 0.000 0.306 510 W C 0.530 177.021 176.519 -0.047 0.000 1.216 510 W CA -1.416 55.874 57.345 -0.091 0.000 1.237 510 W CB 0.506 29.905 29.460 -0.102 0.000 1.243 510 W HN 0.193 nan 8.180 nan 0.000 0.493 511 K N 6.070 126.219 120.400 -0.419 0.000 2.220 511 K HA 0.479 4.794 4.320 -0.007 0.000 0.283 511 K C 0.134 176.123 176.600 -1.019 0.000 1.098 511 K CA -0.306 55.683 56.287 -0.497 0.000 0.928 511 K CB 0.234 32.547 32.500 -0.311 0.000 1.214 511 K HN 0.431 nan 8.250 nan 0.000 0.442 512 A N 4.336 126.574 122.820 -0.970 0.000 2.362 512 A HA 0.272 4.588 4.320 -0.007 0.000 0.276 512 A C -1.591 175.668 177.584 -0.542 0.000 1.153 512 A CA -1.405 49.929 52.037 -1.171 0.000 0.813 512 A CB 0.191 18.961 19.000 -0.383 0.000 1.081 512 A HN 0.490 nan 8.150 nan 0.000 0.507 513 P HA -0.018 nan 4.420 nan 0.000 0.239 513 P C 0.021 177.181 177.300 -0.233 0.000 1.184 513 P CA 0.028 62.995 63.100 -0.223 0.000 0.760 513 P CB 0.025 31.667 31.700 -0.097 0.000 0.884 514 R N -1.229 119.053 120.500 -0.363 0.000 3.333 514 R HA -0.116 4.219 4.340 -0.007 0.000 0.256 514 R C 0.692 176.713 176.300 -0.465 0.000 1.010 514 R CA 0.424 56.038 56.100 -0.811 0.000 0.680 514 R CB -2.222 27.675 30.300 -0.672 0.000 1.102 514 R HN 0.377 nan 8.270 nan 0.000 0.440 515 G N -0.844 107.865 108.800 -0.151 0.000 3.075 515 G HA2 0.407 4.363 3.960 -0.007 0.000 0.253 515 G HA3 0.407 4.363 3.960 -0.007 0.000 0.253 515 G C 0.250 175.224 174.900 0.123 0.000 1.353 515 G CA -0.470 44.631 45.100 0.002 0.000 1.051 515 G HN 0.190 nan 8.290 nan 0.000 0.553 516 R N -1.628 118.919 120.500 0.078 0.000 2.127 516 R HA 0.184 4.520 4.340 -0.007 0.000 0.217 516 R C 0.140 176.218 176.300 -0.371 0.000 1.074 516 R CA 0.751 56.798 56.100 -0.088 0.000 0.991 516 R CB -0.062 30.173 30.300 -0.108 0.000 0.895 516 R HN 0.352 nan 8.270 nan 0.000 0.450 517 F N 1.135 121.106 119.950 0.034 0.000 2.679 517 F HA 0.266 4.787 4.527 -0.009 0.000 0.354 517 F C -1.047 174.815 175.800 0.104 0.000 1.423 517 F CA -1.051 56.781 58.000 -0.279 0.000 1.141 517 F CB 0.873 39.544 39.000 -0.548 0.000 1.168 517 F HN -0.221 nan 8.300 nan 0.000 0.530 518 D N 1.566 122.224 120.400 0.430 0.000 2.336 518 D HA 0.134 4.769 4.640 -0.007 0.000 0.249 518 D C 0.224 176.884 176.300 0.600 0.000 1.213 518 D CA 0.209 54.520 54.000 0.517 0.000 0.870 518 D CB 1.558 42.707 40.800 0.581 0.000 1.076 518 D HN -0.058 nan 8.370 nan 0.000 0.483 519 V N 4.024 124.241 119.914 0.506 0.000 2.493 519 V HA -0.038 4.077 4.120 -0.007 0.000 0.292 519 V C 1.010 177.231 176.094 0.213 0.000 1.016 519 V CA -0.154 62.317 62.300 0.285 0.000 1.097 519 V CB 0.037 31.965 31.823 0.176 0.000 0.947 519 V HN 0.369 nan 8.190 nan 0.000 0.479 520 L N 8.617 129.857 121.223 0.029 0.000 2.464 520 L HA 0.332 4.668 4.340 -0.007 0.000 0.264 520 L C -1.706 175.020 176.870 -0.241 0.000 1.199 520 L CA -1.288 53.424 54.840 -0.213 0.000 0.818 520 L CB 0.713 42.717 42.059 -0.092 0.000 1.102 520 L HN 0.483 nan 8.230 nan 0.000 0.473 521 P HA 0.236 nan 4.420 nan 0.000 0.278 521 P C -1.127 176.083 177.300 -0.149 0.000 1.258 521 P CA -0.500 62.388 63.100 -0.352 0.000 0.811 521 P CB 1.021 32.305 31.700 -0.693 0.000 1.063 522 L N 1.382 122.595 121.223 -0.016 0.000 2.312 522 L HA 0.385 4.721 4.340 -0.007 0.000 0.281 522 L C 0.428 177.341 176.870 0.072 0.000 1.070 522 L CA -0.757 54.146 54.840 0.104 0.000 0.805 522 L CB 0.690 42.859 42.059 0.182 0.000 1.174 522 L HN 0.219 nan 8.230 nan 0.000 0.434 523 L N 5.099 126.397 121.223 0.126 0.000 2.301 523 L HA 0.431 4.767 4.340 -0.007 0.000 0.278 523 L C -0.670 176.154 176.870 -0.077 0.000 1.022 523 L CA -0.262 54.550 54.840 -0.047 0.000 0.854 523 L CB 0.881 42.908 42.059 -0.054 0.000 1.226 523 L HN 0.446 nan 8.230 nan 0.000 0.429 524 L N 4.000 125.189 121.223 -0.056 0.000 2.289 524 L HA 0.428 4.763 4.340 -0.007 0.000 0.285 524 L C -0.055 176.694 176.870 -0.201 0.000 1.049 524 L CA -0.271 54.536 54.840 -0.055 0.000 0.804 524 L CB 1.575 43.672 42.059 0.064 0.000 1.195 524 L HN 0.580 nan 8.230 nan 0.000 0.428 525 Q N 3.088 122.769 119.800 -0.198 0.000 2.348 525 Q HA 0.650 4.985 4.340 -0.007 0.000 0.265 525 Q C -1.242 174.566 176.000 -0.320 0.000 0.998 525 Q CA -0.602 55.053 55.803 -0.246 0.000 0.831 525 Q CB 1.926 30.600 28.738 -0.106 0.000 1.251 525 Q HN 0.765 nan 8.270 nan 0.000 0.456 526 A N 4.342 126.892 122.820 -0.449 0.000 2.330 526 A HA 0.380 4.695 4.320 -0.007 0.000 0.327 526 A C 0.140 177.220 177.584 -0.839 0.000 1.155 526 A CA -0.453 51.036 52.037 -0.913 0.000 0.803 526 A CB 0.739 19.395 19.000 -0.573 0.000 1.208 526 A HN 1.071 nan 8.150 nan 0.000 0.477 527 N N 0.925 118.866 118.700 -1.265 0.000 2.727 527 N HA -0.231 4.505 4.740 -0.007 0.000 0.249 527 N C 0.984 176.300 175.510 -0.323 0.000 1.048 527 N CA 1.532 54.274 53.050 -0.514 0.000 0.714 527 N CB -0.727 37.591 38.487 -0.281 0.000 0.959 527 N HN 2.166 nan 8.380 nan 0.000 0.544 528 G N -0.829 107.810 108.800 -0.268 0.000 2.166 528 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.260 528 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.260 528 G C 0.215 175.030 174.900 -0.142 0.000 0.986 528 G CA 0.644 45.646 45.100 -0.163 0.000 0.683 528 G HN 0.607 nan 8.290 nan 0.000 0.527 529 N N 1.083 119.654 118.700 -0.215 0.000 2.483 529 N HA 0.295 5.030 4.740 -0.007 0.000 0.269 529 N C 0.072 175.485 175.510 -0.161 0.000 1.209 529 N CA -0.455 52.515 53.050 -0.133 0.000 0.969 529 N CB 0.399 38.802 38.487 -0.140 0.000 1.173 529 N HN 0.143 nan 8.380 nan 0.000 0.475 530 D N 1.594 121.998 120.400 0.007 0.000 2.571 530 D HA 0.011 4.647 4.640 -0.007 0.000 0.231 530 D C -1.825 174.367 176.300 -0.180 0.000 1.133 530 D CA -0.038 53.963 54.000 0.001 0.000 0.862 530 D CB 0.151 41.055 40.800 0.172 0.000 1.179 530 D HN 0.298 nan 8.370 nan 0.000 0.474 531 P HA 0.234 nan 4.420 nan 0.000 0.278 531 P C -0.725 176.366 177.300 -0.349 0.000 1.258 531 P CA -0.467 62.340 63.100 -0.488 0.000 0.811 531 P CB 1.340 32.390 31.700 -1.083 0.000 1.063 532 E N 0.506 120.503 120.200 -0.337 0.000 2.312 532 E HA 0.485 4.831 4.350 -0.007 0.000 0.267 532 E C -0.537 175.710 176.600 -0.588 0.000 0.894 532 E CA -0.993 55.151 56.400 -0.427 0.000 0.773 532 E CB 1.651 31.068 29.700 -0.471 0.000 1.241 532 E HN 0.319 nan 8.360 nan 0.000 0.432 533 L N 1.752 122.578 121.223 -0.662 0.000 2.375 533 L HA 0.513 4.849 4.340 -0.007 0.000 0.271 533 L C -0.723 175.558 176.870 -0.981 0.000 1.107 533 L CA -0.241 54.239 54.840 -0.599 0.000 0.806 533 L CB 0.270 42.109 42.059 -0.367 0.000 1.146 533 L HN 0.481 nan 8.230 nan 0.000 0.447 534 F N 0.273 120.024 119.950 -0.333 0.000 2.622 534 F HA 0.219 3.620 4.527 -1.877 0.000 0.318 534 F C -0.353 175.248 175.800 -0.332 0.000 1.135 534 F CA -0.781 56.897 58.000 -0.537 0.000 1.015 534 F CB 1.850 40.266 39.000 -0.973 0.000 1.275 534 F HN 0.280 nan 8.300 nan 0.000 0.457 535 Q N 3.869 123.641 119.800 -0.048 0.000 2.377 535 Q HA 0.484 4.820 4.340 -0.007 0.000 0.249 535 Q C -0.517 175.625 176.000 0.237 0.000 1.005 535 Q CA -0.195 55.672 55.803 0.107 0.000 0.912 535 Q CB 0.576 29.402 28.738 0.148 0.000 1.223 535 Q HN 0.563 nan 8.270 nan 0.000 0.459 536 I N 6.809 127.555 120.570 0.294 0.000 2.906 536 I HA -0.082 4.083 4.170 -0.007 0.000 0.301 536 I C -1.739 174.517 176.117 0.231 0.000 1.221 536 I CA -1.050 60.442 61.300 0.319 0.000 1.435 536 I CB 0.095 38.197 38.000 0.169 0.000 1.345 536 I HN 0.519 nan 8.210 nan 0.000 0.558 537 P HA -0.051 nan 4.420 nan 0.000 0.256 537 P C -1.859 175.509 177.300 0.114 0.000 1.173 537 P CA -0.663 62.530 63.100 0.155 0.000 0.768 537 P CB 0.031 31.799 31.700 0.113 0.000 0.758 538 P HA -0.257 nan 4.420 nan 0.000 0.218 538 P C 1.372 178.717 177.300 0.075 0.000 1.152 538 P CA 1.534 64.693 63.100 0.098 0.000 0.857 538 P CB -0.226 31.532 31.700 0.096 0.000 0.787 539 E N -0.226 120.013 120.200 0.065 0.000 2.409 539 E HA -0.119 4.227 4.350 -0.007 0.000 0.198 539 E C 1.628 178.253 176.600 0.042 0.000 1.024 539 E CA 0.902 57.331 56.400 0.048 0.000 0.861 539 E CB -0.963 28.761 29.700 0.040 0.000 0.788 539 E HN 0.332 nan 8.360 nan 0.000 0.521 540 L N 0.786 122.038 121.223 0.047 0.000 2.416 540 L HA 0.104 4.440 4.340 -0.007 0.000 0.216 540 L C 0.743 177.637 176.870 0.040 0.000 1.098 540 L CA 0.021 54.883 54.840 0.038 0.000 0.840 540 L CB 0.462 42.539 42.059 0.029 0.000 0.981 540 L HN -0.107 nan 8.230 nan 0.000 0.462 541 V N 2.558 122.499 119.914 0.045 0.000 2.276 541 V HA 0.075 4.190 4.120 -0.007 0.000 0.249 541 V C 0.205 176.332 176.094 0.056 0.000 1.160 541 V CA -0.509 61.816 62.300 0.041 0.000 1.042 541 V CB 0.537 32.382 31.823 0.038 0.000 1.224 541 V HN 0.091 nan 8.190 nan 0.000 0.496 542 L N 5.241 126.497 121.223 0.055 0.000 2.562 542 L HA 0.271 4.607 4.340 -0.007 0.000 0.271 542 L C 0.271 177.178 176.870 0.062 0.000 1.167 542 L CA 0.835 55.701 54.840 0.044 0.000 0.917 542 L CB -0.202 41.876 42.059 0.031 0.000 1.187 542 L HN 0.632 nan 8.230 nan 0.000 0.482 543 E N 3.368 123.593 120.200 0.043 0.000 2.244 543 E HA 0.579 4.924 4.350 -0.007 0.000 0.266 543 E C -1.317 175.255 176.600 -0.046 0.000 0.914 543 E CA -1.017 55.416 56.400 0.056 0.000 0.794 543 E CB 2.407 32.173 29.700 0.111 0.000 1.210 543 E HN 0.388 nan 8.360 nan 0.000 0.414 544 V N 3.470 123.334 119.914 -0.084 0.000 2.378 544 V HA 0.289 4.405 4.120 -0.007 0.000 0.288 544 V C -2.382 173.700 176.094 -0.021 0.000 1.016 544 V CA -2.147 60.060 62.300 -0.153 0.000 0.840 544 V CB 1.325 32.865 31.823 -0.472 0.000 0.994 544 V HN 0.544 nan 8.190 nan 0.000 0.431 545 P HA 0.209 nan 4.420 nan 0.000 0.268 545 P C -0.671 176.682 177.300 0.088 0.000 1.204 545 P CA -0.070 63.036 63.100 0.011 0.000 0.768 545 P CB 0.400 32.104 31.700 0.006 0.000 0.842 546 I N 4.687 125.343 120.570 0.143 0.000 2.307 546 I HA 0.302 4.468 4.170 -0.007 0.000 0.289 546 I C 0.963 177.297 176.117 0.362 0.000 1.021 546 I CA -0.401 61.065 61.300 0.277 0.000 1.224 546 I CB 0.196 38.428 38.000 0.387 0.000 1.376 546 I HN 0.412 nan 8.210 nan 0.000 0.470 547 R N 5.240 125.926 120.500 0.310 0.000 2.888 547 R HA 0.530 4.866 4.340 -0.007 0.000 0.266 547 R C -1.046 175.303 176.300 0.083 0.000 1.020 547 R CA -0.687 55.588 56.100 0.292 0.000 0.963 547 R CB 2.063 32.499 30.300 0.226 0.000 1.197 547 R HN 0.527 nan 8.270 nan 0.000 0.481 548 H N 1.722 120.659 119.070 -0.223 0.000 2.472 548 H HA 0.302 4.853 4.556 -0.008 0.000 0.338 548 H C -1.736 173.251 175.328 -0.570 0.000 1.133 548 H CA -2.073 53.672 56.048 -0.505 0.000 1.216 548 H CB 2.382 31.735 29.762 -0.681 0.000 1.497 548 H HN 0.336 nan 8.280 nan 0.000 0.500 549 P HA -0.038 nan 4.420 nan 0.000 0.230 549 P C 0.259 177.301 177.300 -0.430 0.000 1.158 549 P CA 1.080 63.537 63.100 -1.072 0.000 0.769 549 P CB 0.647 31.596 31.700 -1.251 0.000 0.807 550 K N -1.956 118.367 120.400 -0.128 0.000 2.550 550 K HA 0.177 4.493 4.320 -0.007 0.000 0.205 550 K C 0.448 176.807 176.600 -0.401 0.000 1.429 550 K CA -0.033 56.088 56.287 -0.278 0.000 0.997 550 K CB 0.263 32.523 32.500 -0.400 0.000 1.328 550 K HN 0.084 nan 8.250 nan 0.000 0.546 551 F N 3.411 123.121 119.950 -0.399 0.000 2.423 551 F HA 0.048 4.570 4.527 -0.008 0.000 0.356 551 F C 1.357 176.767 175.800 -0.651 0.000 1.170 551 F CA -0.664 56.858 58.000 -0.796 0.000 1.163 551 F CB 0.721 38.852 39.000 -1.449 0.000 1.318 551 F HN 0.025 nan 8.300 nan 0.000 0.569 552 D N 4.521 124.793 120.400 -0.213 0.000 2.149 552 D HA -0.226 4.409 4.640 -0.007 0.000 0.198 552 D C 2.035 178.335 176.300 -0.000 0.000 0.990 552 D CA 1.520 55.484 54.000 -0.060 0.000 0.839 552 D CB -0.011 40.812 40.800 0.037 0.000 0.948 552 D HN 0.636 nan 8.370 nan 0.000 0.460 553 W N -0.498 120.904 121.300 0.169 0.000 2.611 553 W HA -0.076 4.579 4.660 -0.008 0.000 0.251 553 W C 1.490 178.081 176.519 0.119 0.000 1.265 553 W CA -0.400 57.007 57.345 0.104 0.000 1.295 553 W CB -1.387 28.095 29.460 0.037 0.000 1.129 553 W HN -0.076 nan 8.180 nan 0.000 0.630 554 F N 3.754 123.587 119.950 -0.195 0.000 2.161 554 F HA -0.263 4.260 4.527 -0.008 0.000 0.300 554 F C 2.742 178.597 175.800 0.091 0.000 1.089 554 F CA 3.138 61.091 58.000 -0.077 0.000 1.282 554 F CB -0.251 38.594 39.000 -0.258 0.000 1.010 554 F HN -0.128 nan 8.300 nan 0.000 0.485 555 K N -0.475 120.055 120.400 0.216 0.000 2.147 555 K HA -0.188 4.127 4.320 -0.007 0.000 0.205 555 K C 1.286 177.928 176.600 0.070 0.000 1.049 555 K CA 1.814 58.185 56.287 0.140 0.000 0.936 555 K CB -0.674 31.904 32.500 0.131 0.000 0.722 555 K HN 0.143 nan 8.250 nan 0.000 0.446 556 D N 1.429 121.887 120.400 0.096 0.000 2.354 556 D HA -0.101 4.535 4.640 -0.007 0.000 0.216 556 D C 1.703 178.014 176.300 0.020 0.000 0.970 556 D CA 0.749 54.791 54.000 0.071 0.000 0.905 556 D CB -0.054 40.812 40.800 0.109 0.000 0.903 556 D HN 0.317 nan 8.370 nan 0.000 0.508 557 L N -0.517 120.682 121.223 -0.039 0.000 2.478 557 L HA 0.082 4.418 4.340 -0.007 0.000 0.223 557 L C 1.505 178.348 176.870 -0.045 0.000 1.140 557 L CA 0.419 55.204 54.840 -0.091 0.000 0.842 557 L CB -0.329 41.581 42.059 -0.248 0.000 0.953 557 L HN 0.075 nan 8.230 nan 0.000 0.452 558 G N 1.175 109.956 108.800 -0.033 0.000 2.273 558 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.280 558 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.280 558 G C 0.061 174.898 174.900 -0.105 0.000 1.047 558 G CA -0.115 44.970 45.100 -0.024 0.000 0.869 558 G HN 0.258 nan 8.290 nan 0.000 0.502 559 L N -0.037 121.099 121.223 -0.146 0.000 2.331 559 L HA 0.561 4.896 4.340 -0.007 0.000 0.278 559 L C 0.805 177.509 176.870 -0.277 0.000 1.106 559 L CA -0.242 54.451 54.840 -0.245 0.000 0.824 559 L CB 0.946 42.872 42.059 -0.221 0.000 1.142 559 L HN 0.456 nan 8.230 nan 0.000 0.443 560 K N 2.710 122.736 120.400 -0.624 0.000 2.426 560 K HA 0.543 4.858 4.320 -0.007 0.000 0.251 560 K C -1.691 174.967 176.600 0.096 0.000 0.941 560 K CA -0.954 55.169 56.287 -0.274 0.000 0.808 560 K CB 2.635 34.923 32.500 -0.354 0.000 1.265 560 K HN 0.520 nan 8.250 nan 0.000 0.432 561 W N 3.375 124.730 121.300 0.092 0.000 2.962 561 W HA 0.336 4.995 4.660 -0.002 0.000 0.341 561 W C -1.029 175.626 176.519 0.227 0.000 1.155 561 W CA -0.968 56.502 57.345 0.207 0.000 1.165 561 W CB 1.742 31.222 29.460 0.033 0.000 1.435 561 W HN 0.728 nan 8.180 nan 0.000 0.546 562 Y N 0.354 120.600 120.300 -0.090 0.000 2.301 562 Y HA 0.514 5.063 4.550 -0.001 0.000 0.328 562 Y C 1.037 177.159 175.900 0.369 0.000 1.242 562 Y CA -0.079 58.036 58.100 0.025 0.000 1.323 562 Y CB 0.179 38.522 38.460 -0.195 0.000 1.266 562 Y HN 0.469 nan 8.280 nan 0.000 0.527 563 G N 1.547 110.601 108.800 0.422 0.000 2.511 563 G HA2 -0.008 3.947 3.960 -0.007 0.000 0.217 563 G HA3 -0.008 3.947 3.960 -0.007 0.000 0.217 563 G C -0.309 174.933 174.900 0.570 0.000 1.133 563 G CA 0.101 45.495 45.100 0.489 0.000 0.792 563 G HN 0.547 nan 8.290 nan 0.000 0.539 564 L N 2.255 123.780 121.223 0.504 0.000 2.295 564 L HA 0.495 4.831 4.340 -0.007 0.000 0.281 564 L C -2.394 174.617 176.870 0.235 0.000 1.018 564 L CA -2.434 52.580 54.840 0.290 0.000 0.841 564 L CB 2.181 44.340 42.059 0.166 0.000 1.218 564 L HN -0.180 nan 8.230 nan 0.000 0.424 565 P HA 0.444 nan 4.420 nan 0.000 0.297 565 P C -1.517 175.680 177.300 -0.170 0.000 1.319 565 P CA -0.477 62.508 63.100 -0.192 0.000 0.810 565 P CB 1.760 32.987 31.700 -0.789 0.000 0.947 566 A N 3.774 126.482 122.820 -0.187 0.000 2.679 566 A HA 0.391 4.707 4.320 -0.007 0.000 0.288 566 A C -0.705 176.631 177.584 -0.413 0.000 1.160 566 A CA -0.533 51.327 52.037 -0.296 0.000 0.763 566 A CB 0.657 19.514 19.000 -0.238 0.000 1.270 566 A HN 0.277 nan 8.150 nan 0.000 0.417 567 V N 2.686 122.176 119.914 -0.707 0.000 2.488 567 V HA 0.431 4.546 4.120 -0.007 0.000 0.277 567 V C 1.180 176.806 176.094 -0.781 0.000 1.046 567 V CA 1.079 62.921 62.300 -0.764 0.000 0.986 567 V CB 1.411 32.633 31.823 -1.001 0.000 0.989 567 V HN 1.207 nan 8.190 nan 0.000 0.475 568 S N 1.838 117.295 115.700 -0.404 0.000 2.960 568 S HA 0.067 4.533 4.470 -0.007 0.000 0.256 568 S C 0.668 175.195 174.600 -0.121 0.000 1.017 568 S CA -0.098 57.964 58.200 -0.230 0.000 1.144 568 S CB -0.122 62.980 63.200 -0.163 0.000 1.109 568 S HN 0.776 nan 8.310 nan 0.000 0.638 569 N N 1.185 119.797 118.700 -0.145 0.000 2.214 569 N HA 0.315 5.050 4.740 -0.007 0.000 0.214 569 N C 0.082 175.511 175.510 -0.135 0.000 1.132 569 N CA -0.314 52.645 53.050 -0.152 0.000 0.856 569 N CB -0.238 38.117 38.487 -0.220 0.000 1.020 569 N HN 0.411 nan 8.380 nan 0.000 0.509 570 M N 0.314 119.908 119.600 -0.010 0.000 2.471 570 M HA 0.354 4.829 4.480 -0.007 0.000 0.309 570 M C -0.531 175.875 176.300 0.177 0.000 1.186 570 M CA -0.895 54.471 55.300 0.110 0.000 1.008 570 M CB 1.981 34.749 32.600 0.280 0.000 1.551 570 M HN 0.017 nan 8.290 nan 0.000 0.477 571 L N 2.459 123.792 121.223 0.184 0.000 2.305 571 L HA 0.471 4.807 4.340 -0.007 0.000 0.284 571 L C -1.355 175.636 176.870 0.200 0.000 1.013 571 L CA -0.929 54.008 54.840 0.162 0.000 0.819 571 L CB 1.181 43.279 42.059 0.064 0.000 1.227 571 L HN 0.525 nan 8.230 nan 0.000 0.417 572 L N 5.252 126.597 121.223 0.203 0.000 2.265 572 L HA 0.406 4.741 4.340 -0.007 0.000 0.288 572 L C -0.372 176.538 176.870 0.067 0.000 1.058 572 L CA 0.363 55.215 54.840 0.019 0.000 0.809 572 L CB 1.166 43.231 42.059 0.010 0.000 1.179 572 L HN 0.667 nan 8.230 nan 0.000 0.429 573 E N 5.888 126.047 120.200 -0.068 0.000 2.129 573 E HA 0.465 4.810 4.350 -0.007 0.000 0.268 573 E C -1.438 175.104 176.600 -0.095 0.000 0.900 573 E CA -0.495 55.878 56.400 -0.045 0.000 0.755 573 E CB 0.979 30.646 29.700 -0.056 0.000 1.117 573 E HN 0.688 nan 8.360 nan 0.000 0.410 574 I N 2.774 123.296 120.570 -0.080 0.000 2.466 574 I HA 0.298 4.464 4.170 -0.007 0.000 0.289 574 I C 0.815 176.703 176.117 -0.381 0.000 1.026 574 I CA -0.768 60.351 61.300 -0.302 0.000 1.078 574 I CB 2.064 39.848 38.000 -0.360 0.000 1.249 574 I HN 0.820 nan 8.210 nan 0.000 0.429 575 G N 4.337 112.857 108.800 -0.466 0.000 2.441 575 G HA2 -0.105 3.851 3.960 -0.007 0.000 0.298 575 G HA3 -0.105 3.851 3.960 -0.007 0.000 0.298 575 G C 1.068 176.000 174.900 0.053 0.000 0.949 575 G CA 0.971 46.009 45.100 -0.103 0.000 1.072 575 G HN 1.569 nan 8.290 nan 0.000 0.512 576 G N -2.070 106.727 108.800 -0.006 0.000 2.179 576 G HA2 -0.259 3.696 3.960 -0.007 0.000 0.260 576 G HA3 -0.259 3.696 3.960 -0.007 0.000 0.260 576 G C 0.469 175.334 174.900 -0.059 0.000 0.977 576 G CA 0.580 45.685 45.100 0.008 0.000 0.641 576 G HN 1.265 nan 8.290 nan 0.000 0.533 577 L N 0.622 121.752 121.223 -0.155 0.000 2.334 577 L HA 0.563 4.899 4.340 -0.007 0.000 0.277 577 L C 0.279 176.907 176.870 -0.403 0.000 1.075 577 L CA -0.610 54.021 54.840 -0.347 0.000 0.804 577 L CB 1.179 42.907 42.059 -0.552 0.000 1.174 577 L HN 0.134 nan 8.230 nan 0.000 0.438 578 E N 3.086 122.993 120.200 -0.489 0.000 2.102 578 E HA 0.302 4.648 4.350 -0.007 0.000 0.263 578 E C -1.413 174.890 176.600 -0.494 0.000 0.894 578 E CA -0.335 55.857 56.400 -0.347 0.000 0.746 578 E CB 1.141 30.733 29.700 -0.180 0.000 1.129 578 E HN 0.293 nan 8.360 nan 0.000 0.416 579 F N 1.987 121.901 119.950 -0.060 0.000 2.334 579 F HA 0.077 4.597 4.527 -0.010 0.000 0.365 579 F C 1.566 177.388 175.800 0.037 0.000 1.124 579 F CA -0.426 57.560 58.000 -0.025 0.000 1.166 579 F CB 0.886 39.854 39.000 -0.053 0.000 1.355 579 F HN 0.389 nan 8.300 nan 0.000 0.532 580 S N 1.135 116.933 115.700 0.164 0.000 2.496 580 S HA 0.325 4.790 4.470 -0.007 0.000 0.224 580 S C 0.779 175.486 174.600 0.179 0.000 0.996 580 S CA 0.112 58.391 58.200 0.133 0.000 0.927 580 S CB 0.149 63.402 63.200 0.088 0.000 0.774 580 S HN 0.473 nan 8.310 nan 0.000 0.524 581 A N 1.089 124.074 122.820 0.273 0.000 2.311 581 A HA 0.622 4.938 4.320 -0.007 0.000 0.306 581 A C -0.043 177.771 177.584 0.383 0.000 1.189 581 A CA -0.643 51.596 52.037 0.337 0.000 0.791 581 A CB 0.451 19.706 19.000 0.424 0.000 1.172 581 A HN 1.056 nan 8.150 nan 0.000 0.481 582 C N 0.771 120.248 119.300 0.295 0.000 3.104 582 C HA 0.439 4.895 4.460 -0.007 0.000 0.206 582 C C -2.926 172.201 174.990 0.229 0.000 1.429 582 C CA -1.576 57.583 59.018 0.235 0.000 1.105 582 C CB -0.419 27.487 27.740 0.276 0.000 1.904 582 C HN 0.567 nan 8.230 nan 0.000 0.626 583 P HA 0.379 nan 4.420 nan 0.000 0.268 583 P C -0.550 176.760 177.300 0.017 0.000 1.204 583 P CA 0.899 63.961 63.100 -0.062 0.000 0.768 583 P CB 0.517 32.150 31.700 -0.111 0.000 0.842 584 F N -0.492 119.378 119.950 -0.133 0.000 2.629 584 F HA 0.816 5.340 4.527 -0.005 0.000 0.316 584 F C -0.693 175.005 175.800 -0.170 0.000 1.081 584 F CA -1.194 56.740 58.000 -0.111 0.000 0.954 584 F CB 1.590 40.414 39.000 -0.293 0.000 1.337 584 F HN 0.427 nan 8.300 nan 0.000 0.474 585 S N -0.326 115.440 115.700 0.110 0.000 2.537 585 S HA 0.853 5.319 4.470 -0.007 0.000 0.271 585 S C -0.839 173.725 174.600 -0.059 0.000 1.148 585 S CA -0.116 58.082 58.200 -0.003 0.000 0.868 585 S CB 1.359 64.621 63.200 0.104 0.000 1.115 585 S HN 1.561 nan 8.310 nan 0.000 0.461 586 G N 0.445 109.163 108.800 -0.135 0.000 2.825 586 G HA2 0.709 4.665 3.960 -0.007 0.000 0.191 586 G HA3 0.709 4.665 3.960 -0.007 0.000 0.191 586 G C -1.170 173.770 174.900 0.066 0.000 1.708 586 G CA 0.059 45.035 45.100 -0.206 0.000 0.813 586 G HN 1.455 nan 8.290 nan 0.000 0.799 587 W N -1.324 119.971 121.300 -0.009 0.000 3.153 587 W HA 0.739 5.393 4.660 -0.009 0.000 0.316 587 W C -1.817 174.714 176.519 0.020 0.000 1.255 587 W CA -2.387 54.972 57.345 0.022 0.000 1.192 587 W CB 0.151 29.672 29.460 0.102 0.000 1.400 587 W HN 0.415 nan 8.180 nan 0.000 0.568 588 Y N 2.950 123.479 120.300 0.381 0.000 2.397 588 Y HA 0.283 4.829 4.550 -0.008 0.000 0.335 588 Y C 1.084 177.076 175.900 0.153 0.000 1.213 588 Y CA -0.540 57.657 58.100 0.162 0.000 1.391 588 Y CB 1.199 39.665 38.460 0.011 0.000 1.293 588 Y HN 0.484 nan 8.280 nan 0.000 0.557 589 M N 2.548 122.323 119.600 0.292 0.000 2.233 589 M HA 0.281 4.757 4.480 -0.007 0.000 0.355 589 M C 1.192 177.505 176.300 0.021 0.000 1.191 589 M CA 0.159 55.552 55.300 0.155 0.000 1.101 589 M CB 1.148 33.813 32.600 0.109 0.000 1.592 589 M HN 0.888 nan 8.290 nan 0.000 0.461 590 G N 1.240 110.011 108.800 -0.048 0.000 2.469 590 G HA2 -0.284 3.671 3.960 -0.007 0.000 0.219 590 G HA3 -0.284 3.671 3.960 -0.007 0.000 0.219 590 G C 1.178 175.931 174.900 -0.245 0.000 1.150 590 G CA 1.621 46.606 45.100 -0.192 0.000 0.763 590 G HN 0.886 nan 8.290 nan 0.000 0.561 591 T N -0.691 113.756 114.554 -0.180 0.000 2.929 591 T HA -0.047 4.299 4.350 -0.007 0.000 0.271 591 T C 1.923 176.465 174.700 -0.264 0.000 1.085 591 T CA 1.637 63.588 62.100 -0.249 0.000 1.125 591 T CB -0.281 68.407 68.868 -0.299 0.000 0.874 591 T HN 0.551 nan 8.240 nan 0.000 0.494 592 E N 1.045 121.108 120.200 -0.229 0.000 2.077 592 E HA -0.042 4.303 4.350 -0.007 0.000 0.193 592 E C 2.093 178.419 176.600 -0.458 0.000 0.989 592 E CA 1.429 57.701 56.400 -0.213 0.000 0.800 592 E CB -0.350 29.373 29.700 0.038 0.000 0.746 592 E HN 0.594 nan 8.360 nan 0.000 0.452 593 I N 0.544 120.659 120.570 -0.758 0.000 2.296 593 I HA -0.070 4.096 4.170 -0.007 0.000 0.242 593 I C 2.618 178.155 176.117 -0.966 0.000 1.087 593 I CA 1.059 61.641 61.300 -1.196 0.000 1.393 593 I CB -0.541 36.590 38.000 -1.448 0.000 1.093 593 I HN 0.102 nan 8.210 nan 0.000 0.421 594 G N 0.651 109.099 108.800 -0.586 0.000 2.402 594 G HA2 -0.128 3.828 3.960 -0.007 0.000 0.216 594 G HA3 -0.128 3.828 3.960 -0.007 0.000 0.216 594 G C 1.655 176.482 174.900 -0.121 0.000 1.162 594 G CA 0.996 45.945 45.100 -0.251 0.000 0.777 594 G HN 0.217 nan 8.290 nan 0.000 0.539 595 V N 0.468 120.268 119.914 -0.189 0.000 2.331 595 V HA 0.017 4.133 4.120 -0.007 0.000 0.242 595 V C 2.871 178.890 176.094 -0.126 0.000 1.034 595 V CA 1.303 63.520 62.300 -0.138 0.000 1.027 595 V CB -0.334 31.382 31.823 -0.179 0.000 0.667 595 V HN 0.153 nan 8.190 nan 0.000 0.457 596 R N 0.657 121.045 120.500 -0.186 0.000 2.052 596 R HA 0.068 4.403 4.340 -0.007 0.000 0.224 596 R C 2.066 178.298 176.300 -0.113 0.000 1.149 596 R CA 1.028 57.043 56.100 -0.141 0.000 0.962 596 R CB -1.172 29.038 30.300 -0.150 0.000 0.856 596 R HN 0.465 nan 8.270 nan 0.000 0.433 597 N N 0.563 119.106 118.700 -0.261 0.000 2.188 597 N HA -0.120 4.616 4.740 -0.007 0.000 0.184 597 N C 1.861 177.407 175.510 0.060 0.000 1.018 597 N CA 1.208 54.114 53.050 -0.241 0.000 0.858 597 N CB -0.253 37.717 38.487 -0.862 0.000 0.989 597 N HN 0.414 nan 8.380 nan 0.000 0.426 598 Y N -0.826 119.415 120.300 -0.099 0.000 2.436 598 Y HA 0.054 4.599 4.550 -0.008 0.000 0.288 598 Y C 1.886 177.830 175.900 0.073 0.000 1.112 598 Y CA 0.135 58.253 58.100 0.029 0.000 1.220 598 Y CB 0.399 38.846 38.460 -0.023 0.000 1.073 598 Y HN 0.065 nan 8.280 nan 0.000 0.552 599 C N -1.086 118.322 119.300 0.179 0.000 3.097 599 C HA 0.152 4.608 4.460 -0.007 0.000 0.335 599 C C 0.227 175.254 174.990 0.061 0.000 1.283 599 C CA -0.656 58.428 59.018 0.110 0.000 1.778 599 C CB -0.561 27.222 27.740 0.070 0.000 2.365 599 C HN 0.239 nan 8.230 nan 0.000 0.627 600 D N 1.967 122.392 120.400 0.041 0.000 2.525 600 D HA -0.022 4.614 4.640 -0.007 0.000 0.235 600 D C 1.098 177.424 176.300 0.042 0.000 1.137 600 D CA 0.507 54.520 54.000 0.022 0.000 0.868 600 D CB 0.377 41.184 40.800 0.012 0.000 1.180 600 D HN 0.282 nan 8.370 nan 0.000 0.465 601 N N 0.602 119.318 118.700 0.027 0.000 2.149 601 N HA -0.160 4.575 4.740 -0.007 0.000 0.188 601 N C 1.395 176.922 175.510 0.027 0.000 1.019 601 N CA 1.060 54.129 53.050 0.032 0.000 0.857 601 N CB 0.025 38.526 38.487 0.024 0.000 0.997 601 N HN 0.400 nan 8.380 nan 0.000 0.426 602 S N -0.012 115.701 115.700 0.021 0.000 2.607 602 S HA 0.144 4.609 4.470 -0.007 0.000 0.224 602 S C 1.197 175.804 174.600 0.012 0.000 0.969 602 S CA 0.029 58.240 58.200 0.018 0.000 0.927 602 S CB 0.406 63.618 63.200 0.020 0.000 0.772 602 S HN 0.086 nan 8.310 nan 0.000 0.533 603 R N 0.008 120.522 120.500 0.025 0.000 2.769 603 R HA 0.401 4.736 4.340 -0.007 0.000 0.117 603 R C 0.908 177.201 176.300 -0.012 0.000 1.152 603 R CA -0.411 55.705 56.100 0.027 0.000 0.887 603 R CB -1.051 29.314 30.300 0.108 0.000 1.099 603 R HN 0.310 nan 8.270 nan 0.000 0.398 604 Y N 1.579 121.973 120.300 0.157 0.000 2.457 604 Y HA 0.027 4.571 4.550 -0.009 0.000 0.292 604 Y C 0.644 176.606 175.900 0.104 0.000 1.125 604 Y CA 0.981 59.175 58.100 0.157 0.000 1.254 604 Y CB -0.006 38.612 38.460 0.264 0.000 1.012 604 Y HN 0.518 nan 8.280 nan 0.000 0.555 605 N N 1.258 120.088 118.700 0.217 0.000 2.667 605 N HA -0.217 4.519 4.740 -0.007 0.000 0.263 605 N C 0.238 175.825 175.510 0.129 0.000 1.038 605 N CA 0.515 53.646 53.050 0.136 0.000 0.749 605 N CB -1.008 37.531 38.487 0.088 0.000 0.892 605 N HN 0.658 nan 8.380 nan 0.000 0.546 606 I N -2.152 118.497 120.570 0.132 0.000 4.025 606 I HA 0.134 4.300 4.170 -0.007 0.000 0.336 606 I C 1.562 177.735 176.117 0.093 0.000 1.390 606 I CA -0.566 60.784 61.300 0.083 0.000 1.099 606 I CB 0.043 38.050 38.000 0.011 0.000 1.049 606 I HN 0.158 nan 8.210 nan 0.000 0.394 607 L N 1.047 122.351 121.223 0.135 0.000 1.994 607 L HA -0.134 4.201 4.340 -0.007 0.000 0.208 607 L C 2.701 179.723 176.870 0.253 0.000 1.071 607 L CA 1.685 56.640 54.840 0.191 0.000 0.745 607 L CB -0.481 41.680 42.059 0.170 0.000 0.892 607 L HN 0.339 nan 8.230 nan 0.000 0.431 608 E N 0.083 120.424 120.200 0.234 0.000 2.065 608 E HA -0.293 4.052 4.350 -0.007 0.000 0.201 608 E C 2.000 178.616 176.600 0.027 0.000 1.016 608 E CA 2.136 58.633 56.400 0.162 0.000 0.818 608 E CB -0.062 29.700 29.700 0.104 0.000 0.749 608 E HN 0.563 nan 8.360 nan 0.000 0.453 609 E N -0.013 120.194 120.200 0.012 0.000 2.152 609 E HA -0.106 4.239 4.350 -0.007 0.000 0.192 609 E C 2.161 178.706 176.600 -0.092 0.000 0.983 609 E CA 0.660 57.026 56.400 -0.057 0.000 0.818 609 E CB -0.128 29.541 29.700 -0.052 0.000 0.758 609 E HN 0.048 nan 8.360 nan 0.000 0.467 610 V N 1.330 121.232 119.914 -0.019 0.000 2.270 610 V HA -0.246 3.869 4.120 -0.007 0.000 0.245 610 V C 2.313 178.395 176.094 -0.020 0.000 1.043 610 V CA 1.805 64.113 62.300 0.013 0.000 1.014 610 V CB -0.918 30.997 31.823 0.152 0.000 0.645 610 V HN 0.372 nan 8.190 nan 0.000 0.447 611 A N -0.428 122.429 122.820 0.061 0.000 1.940 611 A HA -0.265 4.050 4.320 -0.007 0.000 0.219 611 A C 2.246 179.740 177.584 -0.150 0.000 1.176 611 A CA 1.958 54.024 52.037 0.049 0.000 0.631 611 A CB -0.513 18.606 19.000 0.198 0.000 0.814 611 A HN 0.534 nan 8.150 nan 0.000 0.446 612 K N -0.648 119.624 120.400 -0.213 0.000 2.360 612 K HA -0.070 4.246 4.320 -0.007 0.000 0.201 612 K C 1.377 177.754 176.600 -0.372 0.000 1.046 612 K CA 0.987 57.109 56.287 -0.276 0.000 0.945 612 K CB 0.006 32.362 32.500 -0.240 0.000 0.750 612 K HN 0.383 nan 8.250 nan 0.000 0.464 613 K N -0.357 119.729 120.400 -0.523 0.000 2.348 613 K HA 0.155 4.471 4.320 -0.007 0.000 0.194 613 K C 1.580 177.616 176.600 -0.941 0.000 1.052 613 K CA 0.295 56.000 56.287 -0.970 0.000 1.004 613 K CB 0.338 31.852 32.500 -1.645 0.000 0.873 613 K HN 0.132 nan 8.250 nan 0.000 0.523 614 M N 0.862 120.152 119.600 -0.518 0.000 2.618 614 M HA -0.024 4.452 4.480 -0.007 0.000 0.240 614 M C -0.444 175.768 176.300 -0.147 0.000 1.123 614 M CA 0.465 55.602 55.300 -0.271 0.000 1.060 614 M CB -0.020 32.513 32.600 -0.112 0.000 1.535 614 M HN 0.013 nan 8.290 nan 0.000 0.507 615 D N 1.835 122.115 120.400 -0.199 0.000 2.716 615 D HA -0.143 4.493 4.640 -0.007 0.000 0.239 615 D C -0.944 175.307 176.300 -0.082 0.000 1.125 615 D CA 0.573 54.490 54.000 -0.138 0.000 0.681 615 D CB -0.930 39.810 40.800 -0.099 0.000 1.070 615 D HN 0.292 nan 8.370 nan 0.000 0.432 616 L N 0.119 121.290 121.223 -0.087 0.000 2.399 616 L HA 0.348 4.684 4.340 -0.007 0.000 0.265 616 L C 0.923 177.729 176.870 -0.106 0.000 1.089 616 L CA -0.818 54.003 54.840 -0.031 0.000 0.802 616 L CB 0.865 42.964 42.059 0.067 0.000 1.180 616 L HN -0.085 nan 8.230 nan 0.000 0.454 617 D N 1.794 122.164 120.400 -0.051 0.000 2.344 617 D HA 0.146 4.781 4.640 -0.007 0.000 0.253 617 D C 0.450 176.623 176.300 -0.211 0.000 1.255 617 D CA 0.311 54.255 54.000 -0.093 0.000 0.894 617 D CB 0.714 41.509 40.800 -0.009 0.000 1.067 617 D HN 0.349 nan 8.370 nan 0.000 0.492 618 M N 2.809 122.135 119.600 -0.456 0.000 2.453 618 M HA 0.145 4.620 4.480 -0.007 0.000 0.239 618 M C 1.428 177.497 176.300 -0.386 0.000 1.151 618 M CA -0.054 54.686 55.300 -0.933 0.000 0.989 618 M CB 0.411 32.327 32.600 -1.141 0.000 1.548 618 M HN 0.279 nan 8.290 nan 0.000 0.479 619 R N 0.905 121.309 120.500 -0.160 0.000 2.193 619 R HA 0.075 4.411 4.340 -0.007 0.000 0.213 619 R C -0.006 176.319 176.300 0.041 0.000 1.055 619 R CA 0.769 56.836 56.100 -0.056 0.000 0.995 619 R CB 0.118 30.390 30.300 -0.046 0.000 0.893 619 R HN 0.299 nan 8.270 nan 0.000 0.459 620 K N -0.554 119.918 120.400 0.121 0.000 2.498 620 K HA 0.147 4.462 4.320 -0.007 0.000 0.254 620 K C 0.489 177.253 176.600 0.273 0.000 0.933 620 K CA -0.288 56.094 56.287 0.158 0.000 0.806 620 K CB 2.017 34.578 32.500 0.101 0.000 1.301 620 K HN -0.134 nan 8.250 nan 0.000 0.432 621 T N -2.499 112.176 114.554 0.202 0.000 2.833 621 T HA -0.171 4.174 4.350 -0.007 0.000 0.269 621 T C 1.688 176.422 174.700 0.057 0.000 1.054 621 T CA 1.738 63.915 62.100 0.128 0.000 1.135 621 T CB -0.339 68.551 68.868 0.036 0.000 0.869 621 T HN 0.539 nan 8.240 nan 0.000 0.466 622 S N 2.259 118.003 115.700 0.075 0.000 2.507 622 S HA -0.076 4.389 4.470 -0.007 0.000 0.235 622 S C 2.152 176.794 174.600 0.070 0.000 0.988 622 S CA 0.840 59.070 58.200 0.050 0.000 0.944 622 S CB -0.824 62.403 63.200 0.045 0.000 0.762 622 S HN 0.790 nan 8.310 nan 0.000 0.526 623 S N 2.017 117.797 115.700 0.134 0.000 2.555 623 S HA 0.136 4.601 4.470 -0.007 0.000 0.230 623 S C 0.986 175.663 174.600 0.128 0.000 0.978 623 S CA 0.297 58.589 58.200 0.153 0.000 0.934 623 S CB -1.012 62.324 63.200 0.226 0.000 0.766 623 S HN 0.605 nan 8.310 nan 0.000 0.533 624 L N 0.351 121.600 121.223 0.043 0.000 3.843 624 L HA -0.178 4.157 4.340 -0.007 0.000 0.411 624 L C 1.589 178.435 176.870 -0.039 0.000 1.205 624 L CA 0.811 55.617 54.840 -0.057 0.000 0.945 624 L CB -2.698 39.350 42.059 -0.018 0.000 1.929 624 L HN 0.751 nan 8.230 nan 0.000 0.934 625 W N 0.065 121.376 121.300 0.019 0.000 2.388 625 W HA -0.099 4.556 4.660 -0.008 0.000 0.294 625 W C 1.753 178.289 176.519 0.027 0.000 1.212 625 W CA 1.132 58.490 57.345 0.021 0.000 1.271 625 W CB -0.723 28.741 29.460 0.008 0.000 1.126 625 W HN 0.227 nan 8.180 nan 0.000 0.535 626 K N 1.070 120.983 120.400 -0.813 0.000 2.063 626 K HA -0.190 4.125 4.320 -0.007 0.000 0.208 626 K C 1.463 177.935 176.600 -0.213 0.000 1.048 626 K CA 2.477 58.392 56.287 -0.620 0.000 0.928 626 K CB -0.330 31.658 32.500 -0.853 0.000 0.713 626 K HN 0.083 nan 8.250 nan 0.000 0.442 627 D N 0.390 120.679 120.400 -0.185 0.000 2.149 627 D HA -0.114 4.521 4.640 -0.007 0.000 0.201 627 D C 2.002 178.309 176.300 0.011 0.000 0.972 627 D CA 0.879 54.833 54.000 -0.077 0.000 0.835 627 D CB 0.027 40.783 40.800 -0.072 0.000 0.966 627 D HN 0.194 nan 8.370 nan 0.000 0.476 628 Q N 0.332 120.166 119.800 0.057 0.000 2.046 628 Q HA -0.076 4.259 4.340 -0.007 0.000 0.200 628 Q C 2.335 178.429 176.000 0.157 0.000 0.975 628 Q CA 1.342 57.216 55.803 0.118 0.000 0.836 628 Q CB -0.223 28.606 28.738 0.152 0.000 0.896 628 Q HN 0.299 nan 8.270 nan 0.000 0.428 629 A N 1.048 123.975 122.820 0.178 0.000 1.933 629 A HA -0.180 4.136 4.320 -0.007 0.000 0.218 629 A C 2.083 179.778 177.584 0.185 0.000 1.175 629 A CA 1.167 53.332 52.037 0.213 0.000 0.628 629 A CB -0.602 18.547 19.000 0.247 0.000 0.814 629 A HN 0.337 nan 8.150 nan 0.000 0.444 630 L N -0.150 121.140 121.223 0.111 0.000 2.046 630 L HA -0.109 4.227 4.340 -0.007 0.000 0.208 630 L C 2.370 179.293 176.870 0.089 0.000 1.077 630 L CA 1.832 56.720 54.840 0.080 0.000 0.747 630 L CB -0.446 41.618 42.059 0.008 0.000 0.896 630 L HN 0.152 nan 8.230 nan 0.000 0.432 631 V N 0.094 120.062 119.914 0.090 0.000 2.255 631 V HA -0.280 3.836 4.120 -0.007 0.000 0.247 631 V C 2.671 178.848 176.094 0.138 0.000 1.051 631 V CA 2.058 64.418 62.300 0.099 0.000 1.018 631 V CB -0.778 31.107 31.823 0.102 0.000 0.641 631 V HN 0.486 nan 8.190 nan 0.000 0.445 632 E N -0.028 120.294 120.200 0.204 0.000 2.038 632 E HA -0.222 4.123 4.350 -0.007 0.000 0.195 632 E C 2.183 178.918 176.600 0.225 0.000 1.000 632 E CA 1.632 58.206 56.400 0.289 0.000 0.803 632 E CB -0.508 29.426 29.700 0.391 0.000 0.750 632 E HN 0.577 nan 8.360 nan 0.000 0.448 633 I N 1.936 122.670 120.570 0.274 0.000 2.145 633 I HA -0.338 3.828 4.170 -0.007 0.000 0.244 633 I C 2.167 178.399 176.117 0.191 0.000 1.075 633 I CA 1.262 62.761 61.300 0.330 0.000 1.332 633 I CB -0.356 37.858 38.000 0.355 0.000 1.033 633 I HN 0.116 nan 8.210 nan 0.000 0.410 634 N N 0.478 119.244 118.700 0.111 0.000 2.331 634 N HA -0.046 4.690 4.740 -0.007 0.000 0.180 634 N C 1.967 177.484 175.510 0.012 0.000 1.019 634 N CA 1.106 54.178 53.050 0.036 0.000 0.881 634 N CB 0.026 38.512 38.487 -0.002 0.000 0.972 634 N HN 0.373 nan 8.380 nan 0.000 0.435 635 I N 1.312 121.881 120.570 -0.001 0.000 2.361 635 I HA -0.231 3.934 4.170 -0.007 0.000 0.251 635 I C 2.366 178.387 176.117 -0.159 0.000 1.133 635 I CA 0.788 62.036 61.300 -0.087 0.000 1.413 635 I CB -0.123 37.780 38.000 -0.161 0.000 1.073 635 I HN 0.074 nan 8.210 nan 0.000 0.424 636 A N 0.028 122.735 122.820 -0.188 0.000 1.930 636 A HA -0.072 4.243 4.320 -0.007 0.000 0.215 636 A C 2.393 180.003 177.584 0.043 0.000 1.176 636 A CA 1.011 52.912 52.037 -0.227 0.000 0.632 636 A CB -0.708 17.968 19.000 -0.540 0.000 0.819 636 A HN 0.193 nan 8.150 nan 0.000 0.445 637 V N 0.475 120.439 119.914 0.082 0.000 2.261 637 V HA -0.281 3.835 4.120 -0.007 0.000 0.246 637 V C 2.592 178.726 176.094 0.068 0.000 1.047 637 V CA 2.091 64.452 62.300 0.102 0.000 1.015 637 V CB -0.857 30.935 31.823 -0.052 0.000 0.642 637 V HN 0.577 nan 8.190 nan 0.000 0.446 638 L N -1.223 120.001 121.223 0.001 0.000 2.042 638 L HA -0.249 4.087 4.340 -0.007 0.000 0.210 638 L C 2.507 179.431 176.870 0.088 0.000 1.076 638 L CA 2.292 57.139 54.840 0.012 0.000 0.749 638 L CB -0.745 41.319 42.059 0.008 0.000 0.893 638 L HN 0.456 nan 8.230 nan 0.000 0.432 639 Y N 0.344 120.620 120.300 -0.039 0.000 2.200 639 Y HA -0.211 4.334 4.550 -0.007 0.000 0.290 639 Y C 2.778 178.688 175.900 0.017 0.000 1.137 639 Y CA 1.647 59.715 58.100 -0.053 0.000 1.163 639 Y CB -0.167 38.195 38.460 -0.163 0.000 0.988 639 Y HN 0.039 nan 8.280 nan 0.000 0.518 640 S N 0.503 116.250 115.700 0.080 0.000 2.351 640 S HA -0.202 4.264 4.470 -0.007 0.000 0.220 640 S C 1.754 176.374 174.600 0.034 0.000 1.035 640 S CA 1.769 59.997 58.200 0.046 0.000 1.031 640 S CB -0.848 62.478 63.200 0.211 0.000 0.928 640 S HN 0.462 nan 8.310 nan 0.000 0.433 641 F N 1.938 121.855 119.950 -0.054 0.000 2.126 641 F HA -0.170 4.352 4.527 -0.008 0.000 0.299 641 F C 2.689 178.434 175.800 -0.092 0.000 1.096 641 F CA 1.321 59.297 58.000 -0.039 0.000 1.255 641 F CB -0.783 38.219 39.000 0.003 0.000 0.997 641 F HN 0.255 nan 8.300 nan 0.000 0.479 642 Q N -0.734 119.103 119.800 0.062 0.000 2.079 642 Q HA -0.158 4.178 4.340 -0.007 0.000 0.200 642 Q C 2.369 178.278 176.000 -0.151 0.000 0.974 642 Q CA 1.781 57.554 55.803 -0.049 0.000 0.840 642 Q CB -0.420 28.278 28.738 -0.067 0.000 0.898 642 Q HN 0.257 nan 8.270 nan 0.000 0.430 643 S N 1.107 116.627 115.700 -0.300 0.000 2.400 643 S HA -0.128 4.337 4.470 -0.007 0.000 0.232 643 S C 0.803 175.293 174.600 -0.183 0.000 1.025 643 S CA 1.267 59.271 58.200 -0.326 0.000 0.993 643 S CB -0.099 62.789 63.200 -0.520 0.000 0.808 643 S HN 0.323 nan 8.310 nan 0.000 0.478 644 D N 0.365 120.673 120.400 -0.154 0.000 2.342 644 D HA 0.202 4.837 4.640 -0.007 0.000 0.221 644 D C 0.057 176.298 176.300 -0.098 0.000 1.101 644 D CA 0.070 53.996 54.000 -0.123 0.000 0.837 644 D CB -0.014 40.694 40.800 -0.152 0.000 0.938 644 D HN 0.052 nan 8.370 nan 0.000 0.508 645 K N -0.575 119.776 120.400 -0.082 0.000 3.071 645 K HA -0.145 4.171 4.320 -0.007 0.000 0.262 645 K C -0.740 175.830 176.600 -0.049 0.000 0.977 645 K CA 0.267 56.517 56.287 -0.061 0.000 0.721 645 K CB -1.644 30.820 32.500 -0.060 0.000 1.293 645 K HN 0.045 nan 8.250 nan 0.000 0.475 646 V N 1.011 120.907 119.914 -0.030 0.000 2.394 646 V HA 0.180 4.295 4.120 -0.007 0.000 0.282 646 V C 0.730 176.895 176.094 0.118 0.000 1.031 646 V CA -0.811 61.499 62.300 0.017 0.000 0.881 646 V CB 1.779 33.549 31.823 -0.089 0.000 0.982 646 V HN 0.308 nan 8.190 nan 0.000 0.451 647 T N 6.729 121.305 114.554 0.036 0.000 2.866 647 T HA 0.328 4.674 4.350 -0.007 0.000 0.293 647 T C -0.231 174.526 174.700 0.095 0.000 1.005 647 T CA 0.854 62.900 62.100 -0.090 0.000 1.162 647 T CB 0.028 68.658 68.868 -0.396 0.000 0.968 647 T HN 0.575 nan 8.240 nan 0.000 0.530 648 I N 2.584 123.165 120.570 0.018 0.000 2.913 648 I HA 0.660 4.825 4.170 -0.007 0.000 0.302 648 I C -1.406 174.729 176.117 0.030 0.000 1.246 648 I CA -1.049 60.288 61.300 0.061 0.000 1.010 648 I CB 2.042 39.987 38.000 -0.092 0.000 1.259 648 I HN 0.440 nan 8.210 nan 0.000 0.434 649 V N 4.957 124.953 119.914 0.137 0.000 2.735 649 V HA 0.483 4.599 4.120 -0.007 0.000 0.310 649 V C -1.182 174.969 176.094 0.095 0.000 1.061 649 V CA -0.313 62.067 62.300 0.134 0.000 0.913 649 V CB 2.282 34.270 31.823 0.273 0.000 1.005 649 V HN 0.884 nan 8.190 nan 0.000 0.428 650 D N 3.497 123.933 120.400 0.059 0.000 2.329 650 D HA 0.214 4.849 4.640 -0.007 0.000 0.246 650 D C 1.176 177.478 176.300 0.003 0.000 1.111 650 D CA 0.017 54.038 54.000 0.035 0.000 0.941 650 D CB 0.580 41.369 40.800 -0.018 0.000 1.169 650 D HN 0.725 nan 8.370 nan 0.000 0.441 651 H N 0.221 119.228 119.070 -0.104 0.000 2.491 651 H HA -0.118 4.434 4.556 -0.008 0.000 0.290 651 H C 0.888 176.142 175.328 -0.123 0.000 1.050 651 H CA 1.166 57.131 56.048 -0.139 0.000 1.309 651 H CB -0.509 29.118 29.762 -0.225 0.000 1.392 651 H HN 0.521 nan 8.280 nan 0.000 0.554 652 H N 0.844 119.674 119.070 -0.400 0.000 2.333 652 H HA -0.074 4.478 4.556 -0.007 0.000 0.302 652 H C 2.484 177.785 175.328 -0.045 0.000 1.075 652 H CA 1.532 57.464 56.048 -0.193 0.000 1.348 652 H CB -0.182 29.445 29.762 -0.225 0.000 1.393 652 H HN 0.432 nan 8.280 nan 0.000 0.509 653 S N 0.649 116.401 115.700 0.085 0.000 2.368 653 S HA -0.087 4.378 4.470 -0.007 0.000 0.224 653 S C 2.420 177.093 174.600 0.123 0.000 1.029 653 S CA 1.081 59.338 58.200 0.094 0.000 0.988 653 S CB -0.267 62.978 63.200 0.075 0.000 0.838 653 S HN 0.437 nan 8.310 nan 0.000 0.462 654 A N 1.241 124.137 122.820 0.126 0.000 1.858 654 A HA -0.085 4.231 4.320 -0.007 0.000 0.216 654 A C 2.554 180.248 177.584 0.183 0.000 1.190 654 A CA 2.556 54.690 52.037 0.162 0.000 0.617 654 A CB -1.809 17.279 19.000 0.146 0.000 0.827 654 A HN 0.803 nan 8.150 nan 0.000 0.443 655 T N -2.138 112.509 114.554 0.156 0.000 2.777 655 T HA -0.152 4.193 4.350 -0.007 0.000 0.266 655 T C 1.777 176.615 174.700 0.229 0.000 1.040 655 T CA 1.417 63.632 62.100 0.192 0.000 1.141 655 T CB -0.419 68.530 68.868 0.136 0.000 0.868 655 T HN 0.576 nan 8.240 nan 0.000 0.444 656 E N 1.134 121.439 120.200 0.175 0.000 2.070 656 E HA -0.178 4.168 4.350 -0.007 0.000 0.197 656 E C 2.403 179.091 176.600 0.146 0.000 1.004 656 E CA 1.533 58.021 56.400 0.147 0.000 0.805 656 E CB -0.300 29.469 29.700 0.114 0.000 0.744 656 E HN 0.531 nan 8.360 nan 0.000 0.451 657 S N -0.041 115.756 115.700 0.161 0.000 2.382 657 S HA -0.142 4.324 4.470 -0.007 0.000 0.228 657 S C 1.450 176.174 174.600 0.207 0.000 1.027 657 S CA 0.955 59.252 58.200 0.162 0.000 0.991 657 S CB -0.381 62.919 63.200 0.167 0.000 0.823 657 S HN 0.376 nan 8.310 nan 0.000 0.469 658 F N 1.731 121.754 119.950 0.123 0.000 2.365 658 F HA -0.022 4.501 4.527 -0.007 0.000 0.300 658 F C 1.629 177.522 175.800 0.156 0.000 1.090 658 F CA 0.695 58.789 58.000 0.157 0.000 1.408 658 F CB -0.080 38.998 39.000 0.130 0.000 1.060 658 F HN 0.112 nan 8.300 nan 0.000 0.534 659 I N 0.496 121.114 120.570 0.080 0.000 2.233 659 I HA -0.234 3.931 4.170 -0.007 0.000 0.243 659 I C 2.446 178.516 176.117 -0.079 0.000 1.093 659 I CA 1.193 62.484 61.300 -0.014 0.000 1.380 659 I CB -1.313 36.737 38.000 0.084 0.000 1.067 659 I HN 0.132 nan 8.210 nan 0.000 0.413 660 K N 0.019 120.414 120.400 -0.009 0.000 2.074 660 K HA -0.292 4.024 4.320 -0.007 0.000 0.209 660 K C 2.294 178.879 176.600 -0.025 0.000 1.048 660 K CA 1.990 58.276 56.287 -0.001 0.000 0.926 660 K CB -0.267 32.257 32.500 0.040 0.000 0.713 660 K HN 0.338 nan 8.250 nan 0.000 0.444 661 H N 0.140 119.121 119.070 -0.148 0.000 2.389 661 H HA -0.001 4.551 4.556 -0.007 0.000 0.299 661 H C 2.032 177.202 175.328 -0.264 0.000 1.081 661 H CA 1.897 57.834 56.048 -0.185 0.000 1.345 661 H CB -0.008 29.651 29.762 -0.171 0.000 1.393 661 H HN 0.126 nan 8.280 nan 0.000 0.520 662 M N 0.150 119.404 119.600 -0.577 0.000 2.080 662 M HA -0.176 4.300 4.480 -0.007 0.000 0.260 662 M C 2.078 178.321 176.300 -0.095 0.000 1.068 662 M CA 2.169 57.232 55.300 -0.395 0.000 1.109 662 M CB -0.134 32.278 32.600 -0.313 0.000 1.342 662 M HN 0.455 nan 8.290 nan 0.000 0.405 663 E N -0.070 120.068 120.200 -0.103 0.000 2.153 663 E HA -0.183 4.163 4.350 -0.007 0.000 0.194 663 E C 1.665 178.254 176.600 -0.018 0.000 0.988 663 E CA 0.963 57.342 56.400 -0.036 0.000 0.811 663 E CB -0.252 29.419 29.700 -0.048 0.000 0.746 663 E HN 0.509 nan 8.360 nan 0.000 0.466 664 N N 0.826 119.483 118.700 -0.073 0.000 2.171 664 N HA -0.118 4.618 4.740 -0.007 0.000 0.184 664 N C 1.658 177.111 175.510 -0.094 0.000 1.021 664 N CA 0.815 53.831 53.050 -0.057 0.000 0.854 664 N CB -0.078 38.398 38.487 -0.019 0.000 0.994 664 N HN 0.133 nan 8.380 nan 0.000 0.426 665 E N 0.189 120.257 120.200 -0.220 0.000 2.150 665 E HA -0.114 4.232 4.350 -0.007 0.000 0.193 665 E C 1.788 178.239 176.600 -0.248 0.000 0.985 665 E CA 0.668 56.898 56.400 -0.283 0.000 0.814 665 E CB -0.326 29.090 29.700 -0.474 0.000 0.752 665 E HN 0.487 nan 8.360 nan 0.000 0.466 666 Y N 1.397 121.600 120.300 -0.160 0.000 2.163 666 Y HA -0.179 4.367 4.550 -0.007 0.000 0.288 666 Y C 2.607 178.451 175.900 -0.094 0.000 1.136 666 Y CA 1.996 60.029 58.100 -0.112 0.000 1.147 666 Y CB -0.124 38.276 38.460 -0.099 0.000 0.987 666 Y HN 0.089 nan 8.280 nan 0.000 0.509 667 R N -1.817 118.714 120.500 0.051 0.000 2.119 667 R HA -0.034 4.302 4.340 -0.007 0.000 0.222 667 R C 1.908 178.191 176.300 -0.027 0.000 1.088 667 R CA 1.590 57.695 56.100 0.008 0.000 0.984 667 R CB -1.183 29.122 30.300 0.007 0.000 0.884 667 R HN 0.229 nan 8.270 nan 0.000 0.447 668 C N -0.144 119.131 119.300 -0.042 0.000 2.507 668 C HA 0.273 4.729 4.460 -0.007 0.000 0.280 668 C C 2.434 177.385 174.990 -0.064 0.000 1.345 668 C CA 0.132 59.127 59.018 -0.039 0.000 1.736 668 C CB -0.451 27.282 27.740 -0.012 0.000 2.060 668 C HN 0.521 nan 8.230 nan 0.000 0.498 669 R N -0.415 120.016 120.500 -0.115 0.000 2.373 669 R HA 0.222 4.558 4.340 -0.007 0.000 0.221 669 R C 1.290 177.484 176.300 -0.178 0.000 0.893 669 R CA 0.852 56.868 56.100 -0.140 0.000 1.049 669 R CB 0.403 30.596 30.300 -0.178 0.000 1.119 669 R HN 0.485 nan 8.270 nan 0.000 0.535 670 G N 0.050 108.727 108.800 -0.204 0.000 2.136 670 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.242 670 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.242 670 G C 0.168 174.805 174.900 -0.438 0.000 0.989 670 G CA 0.116 45.070 45.100 -0.242 0.000 0.682 670 G HN 0.804 nan 8.290 nan 0.000 0.522 671 G N -2.389 105.956 108.800 -0.757 0.000 2.369 671 G HA2 0.517 4.473 3.960 -0.007 0.000 0.293 671 G HA3 0.517 4.473 3.960 -0.007 0.000 0.293 671 G C -0.649 173.794 174.900 -0.762 0.000 1.301 671 G CA 0.599 44.906 45.100 -1.322 0.000 0.913 671 G HN 2.061 nan 8.290 nan 0.000 0.540 672 C N 1.895 120.899 119.300 -0.493 0.000 3.029 672 C HA 0.629 5.084 4.460 -0.007 0.000 0.396 672 C C -2.645 172.264 174.990 -0.136 0.000 1.072 672 C CA -0.885 57.991 59.018 -0.236 0.000 1.269 672 C CB 0.910 28.519 27.740 -0.219 0.000 1.684 672 C HN 0.758 nan 8.230 nan 0.000 0.510 673 P HA 0.436 nan 4.420 nan 0.000 0.271 673 P C -0.628 176.568 177.300 -0.174 0.000 1.220 673 P CA 0.543 63.259 63.100 -0.640 0.000 0.768 673 P CB 1.187 32.303 31.700 -0.974 0.000 0.848 674 A N 2.547 125.339 122.820 -0.047 0.000 2.455 674 A HA 0.440 4.756 4.320 -0.007 0.000 0.300 674 A C -1.047 176.587 177.584 0.083 0.000 1.040 674 A CA -0.541 51.553 52.037 0.096 0.000 0.697 674 A CB 1.233 20.418 19.000 0.309 0.000 1.265 674 A HN 0.451 nan 8.150 nan 0.000 0.407 675 D N 1.975 122.411 120.400 0.060 0.000 2.412 675 D HA 0.147 4.783 4.640 -0.007 0.000 0.224 675 D C 0.648 177.083 176.300 0.226 0.000 1.093 675 D CA -0.454 53.613 54.000 0.113 0.000 0.850 675 D CB 0.528 41.333 40.800 0.009 0.000 1.046 675 D HN 0.629 nan 8.370 nan 0.000 0.507 676 W N 4.274 125.610 121.300 0.060 0.000 2.388 676 W HA -0.163 4.492 4.660 -0.007 0.000 0.294 676 W C 1.467 178.021 176.519 0.059 0.000 1.212 676 W CA 0.646 58.016 57.345 0.041 0.000 1.271 676 W CB 0.199 29.662 29.460 0.004 0.000 1.126 676 W HN 0.287 nan 8.180 nan 0.000 0.535 677 V N 0.037 120.281 119.914 0.550 0.000 2.392 677 V HA -0.320 3.795 4.120 -0.007 0.000 0.249 677 V C 1.528 177.733 176.094 0.185 0.000 1.059 677 V CA 2.138 64.692 62.300 0.424 0.000 1.051 677 V CB -0.928 31.147 31.823 0.420 0.000 0.658 677 V HN 0.308 nan 8.190 nan 0.000 0.455 678 W N -1.424 119.862 121.300 -0.022 0.000 2.630 678 W HA 0.237 4.892 4.660 -0.009 0.000 0.271 678 W C 2.182 178.608 176.519 -0.154 0.000 1.244 678 W CA -0.104 57.197 57.345 -0.074 0.000 1.353 678 W CB -0.192 29.239 29.460 -0.049 0.000 1.080 678 W HN 0.076 nan 8.180 nan 0.000 0.594 679 I N 0.045 120.610 120.570 -0.008 0.000 2.315 679 I HA -0.093 4.072 4.170 -0.007 0.000 0.248 679 I C 0.669 176.614 176.117 -0.286 0.000 1.117 679 I CA 0.842 62.016 61.300 -0.209 0.000 1.404 679 I CB -1.619 36.181 38.000 -0.333 0.000 1.071 679 I HN -0.399 nan 8.210 nan 0.000 0.419 680 V N 3.989 123.639 119.914 -0.439 0.000 2.479 680 V HA 0.090 4.206 4.120 -0.007 0.000 0.281 680 V C -1.905 174.019 176.094 -0.284 0.000 1.031 680 V CA -1.093 60.922 62.300 -0.477 0.000 1.038 680 V CB 0.041 31.310 31.823 -0.923 0.000 0.981 680 V HN 0.121 nan 8.190 nan 0.000 0.478 681 P HA 0.138 nan 4.420 nan 0.000 0.269 681 P C -1.922 175.257 177.300 -0.202 0.000 1.215 681 P CA -1.130 61.858 63.100 -0.187 0.000 0.780 681 P CB 0.051 31.648 31.700 -0.171 0.000 0.898 682 P HA 0.035 nan 4.420 nan 0.000 0.245 682 P C -0.011 177.178 177.300 -0.184 0.000 1.212 682 P CA 0.975 63.962 63.100 -0.188 0.000 0.774 682 P CB 0.010 31.594 31.700 -0.193 0.000 0.999 683 M N -4.210 115.245 119.600 -0.241 0.000 2.572 683 M HA 0.556 5.032 4.480 -0.007 0.000 0.299 683 M C -0.241 175.947 176.300 -0.188 0.000 1.205 683 M CA -0.594 54.573 55.300 -0.221 0.000 0.876 683 M CB 2.078 34.520 32.600 -0.262 0.000 1.728 683 M HN -0.360 nan 8.290 nan 0.000 0.458 684 S N 0.892 116.532 115.700 -0.100 0.000 3.581 684 S HA -0.177 4.288 4.470 -0.007 0.000 0.354 684 S C 1.106 175.682 174.600 -0.039 0.000 1.059 684 S CA 0.801 58.984 58.200 -0.029 0.000 1.060 684 S CB -1.946 61.304 63.200 0.084 0.000 0.908 684 S HN 1.201 nan 8.310 nan 0.000 0.475 685 G N 2.151 110.896 108.800 -0.091 0.000 2.599 685 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.219 685 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.219 685 G C 1.430 176.219 174.900 -0.185 0.000 1.193 685 G CA 1.534 46.593 45.100 -0.069 0.000 0.778 685 G HN 1.239 nan 8.290 nan 0.000 0.589 686 S N 0.589 115.929 115.700 -0.600 0.000 2.561 686 S HA 0.064 4.530 4.470 -0.007 0.000 0.225 686 S C 2.130 176.702 174.600 -0.046 0.000 0.977 686 S CA 0.885 58.605 58.200 -0.799 0.000 0.926 686 S CB -0.270 62.244 63.200 -1.143 0.000 0.769 686 S HN 0.768 nan 8.310 nan 0.000 0.533 687 I N 0.622 121.205 120.570 0.023 0.000 3.793 687 I HA 0.202 4.367 4.170 -0.007 0.000 0.315 687 I C 0.500 176.755 176.117 0.230 0.000 1.275 687 I CA -0.101 61.284 61.300 0.142 0.000 1.214 687 I CB -0.438 37.641 38.000 0.131 0.000 1.018 687 I HN 0.208 nan 8.210 nan 0.000 0.439 688 T N -0.965 113.723 114.554 0.222 0.000 2.875 688 T HA 0.435 4.781 4.350 -0.007 0.000 0.284 688 T C -1.519 173.357 174.700 0.292 0.000 0.995 688 T CA -1.848 60.398 62.100 0.244 0.000 1.060 688 T CB 1.416 70.383 68.868 0.166 0.000 0.967 688 T HN -0.051 nan 8.240 nan 0.000 0.476 689 P HA -0.056 nan 4.420 nan 0.000 0.223 689 P C 1.757 179.257 177.300 0.333 0.000 1.151 689 P CA 0.734 64.018 63.100 0.306 0.000 0.787 689 P CB -0.369 31.455 31.700 0.207 0.000 0.788 690 V N -4.013 116.047 119.914 0.244 0.000 2.759 690 V HA -0.153 3.963 4.120 -0.007 0.000 0.256 690 V C 2.298 178.469 176.094 0.127 0.000 1.080 690 V CA 1.017 63.424 62.300 0.178 0.000 1.101 690 V CB -2.152 29.705 31.823 0.056 0.000 0.698 690 V HN -0.111 nan 8.190 nan 0.000 0.477 691 F N 1.562 121.507 119.950 -0.007 0.000 2.171 691 F HA -0.122 4.400 4.527 -0.008 0.000 0.300 691 F C 2.416 178.330 175.800 0.189 0.000 1.090 691 F CA 2.028 60.006 58.000 -0.036 0.000 1.293 691 F CB -0.179 38.690 39.000 -0.218 0.000 1.013 691 F HN 0.262 nan 8.300 nan 0.000 0.486 692 H N -1.156 118.211 119.070 0.497 0.000 2.539 692 H HA 0.111 4.662 4.556 -0.007 0.000 0.269 692 H C 0.268 175.837 175.328 0.402 0.000 0.980 692 H CA 0.123 56.437 56.048 0.443 0.000 1.152 692 H CB -0.026 29.979 29.762 0.405 0.000 1.407 692 H HN 0.226 nan 8.280 nan 0.000 0.564 693 Q N 2.162 122.236 119.800 0.457 0.000 2.331 693 Q HA 0.125 4.461 4.340 -0.007 0.000 0.257 693 Q C -0.503 175.723 176.000 0.376 0.000 0.957 693 Q CA -0.380 55.637 55.803 0.357 0.000 0.923 693 Q CB 0.632 29.553 28.738 0.304 0.000 1.212 693 Q HN 0.233 nan 8.270 nan 0.000 0.443 694 E N 3.784 124.152 120.200 0.280 0.000 2.414 694 E HA 0.135 4.480 4.350 -0.007 0.000 0.263 694 E C -0.482 176.242 176.600 0.207 0.000 1.000 694 E CA 0.504 57.029 56.400 0.207 0.000 0.914 694 E CB 0.671 30.469 29.700 0.164 0.000 0.948 694 E HN 0.601 nan 8.360 nan 0.000 0.444 695 M N 2.756 122.487 119.600 0.218 0.000 2.446 695 M HA 0.376 4.851 4.480 -0.007 0.000 0.294 695 M C -1.007 175.408 176.300 0.192 0.000 1.158 695 M CA -0.627 54.820 55.300 0.246 0.000 0.899 695 M CB 1.811 34.609 32.600 0.330 0.000 1.687 695 M HN 0.247 nan 8.290 nan 0.000 0.455 696 L N 2.038 123.391 121.223 0.216 0.000 2.317 696 L HA 0.532 4.868 4.340 -0.007 0.000 0.281 696 L C -0.411 176.565 176.870 0.176 0.000 1.024 696 L CA -0.407 54.566 54.840 0.223 0.000 0.810 696 L CB 1.653 43.900 42.059 0.313 0.000 1.240 696 L HN 0.703 nan 8.230 nan 0.000 0.427 697 N N 2.628 121.427 118.700 0.165 0.000 2.372 697 N HA 0.540 5.275 4.740 -0.007 0.000 0.285 697 N C -1.821 173.776 175.510 0.146 0.000 1.008 697 N CA -0.409 52.665 53.050 0.040 0.000 0.880 697 N CB 1.483 39.995 38.487 0.042 0.000 1.239 697 N HN 0.484 nan 8.380 nan 0.000 0.484 698 Y N 0.102 120.427 120.300 0.040 0.000 2.624 698 Y HA 0.473 5.019 4.550 -0.007 0.000 0.334 698 Y C -1.244 174.667 175.900 0.020 0.000 1.155 698 Y CA -1.326 56.795 58.100 0.036 0.000 1.046 698 Y CB 0.789 39.285 38.460 0.060 0.000 1.316 698 Y HN 0.173 nan 8.280 nan 0.000 0.457 699 R N 2.894 123.498 120.500 0.173 0.000 2.198 699 R HA 0.559 4.894 4.340 -0.007 0.000 0.339 699 R C -1.204 175.166 176.300 0.117 0.000 1.020 699 R CA -0.499 55.651 56.100 0.082 0.000 0.864 699 R CB 1.009 31.344 30.300 0.059 0.000 1.105 699 R HN 0.708 nan 8.270 nan 0.000 0.463 700 L N 0.871 122.139 121.223 0.075 0.000 2.332 700 L HA 0.534 4.870 4.340 -0.007 0.000 0.269 700 L C 0.501 177.390 176.870 0.033 0.000 1.016 700 L CA -0.722 54.164 54.840 0.076 0.000 0.809 700 L CB 2.145 44.246 42.059 0.071 0.000 1.280 700 L HN 0.412 nan 8.230 nan 0.000 0.447 701 T N 0.968 115.548 114.554 0.045 0.000 2.893 701 T HA 0.509 4.855 4.350 -0.007 0.000 0.291 701 T C -2.608 172.140 174.700 0.079 0.000 1.028 701 T CA -1.533 60.589 62.100 0.037 0.000 0.995 701 T CB 1.999 70.891 68.868 0.041 0.000 1.051 701 T HN 0.212 nan 8.240 nan 0.000 0.470 702 P HA 0.273 nan 4.420 nan 0.000 0.268 702 P C -1.174 176.050 177.300 -0.127 0.000 1.208 702 P CA -0.167 62.907 63.100 -0.042 0.000 0.777 702 P CB 0.501 32.168 31.700 -0.056 0.000 0.875 703 S N 0.514 116.092 115.700 -0.203 0.000 2.607 703 S HA 0.692 5.157 4.470 -0.007 0.000 0.273 703 S C -1.177 173.209 174.600 -0.356 0.000 1.148 703 S CA -0.812 57.260 58.200 -0.213 0.000 0.833 703 S CB 0.815 63.972 63.200 -0.071 0.000 1.130 703 S HN 0.130 nan 8.310 nan 0.000 0.470 704 F N 1.036 120.971 119.950 -0.025 0.000 2.425 704 F HA 0.658 5.180 4.527 -0.009 0.000 0.331 704 F C 0.829 176.640 175.800 0.020 0.000 1.085 704 F CA -0.339 57.660 58.000 -0.002 0.000 1.028 704 F CB 1.423 40.405 39.000 -0.031 0.000 1.177 704 F HN 0.513 nan 8.300 nan 0.000 0.487 705 E N 1.348 121.686 120.200 0.230 0.000 2.356 705 E HA 0.119 4.464 4.350 -0.007 0.000 0.275 705 E C -1.745 174.953 176.600 0.162 0.000 0.904 705 E CA -0.948 55.542 56.400 0.149 0.000 0.757 705 E CB 2.697 32.446 29.700 0.082 0.000 1.232 705 E HN 0.537 nan 8.360 nan 0.000 0.442 706 Y N 2.244 122.561 120.300 0.028 0.000 2.346 706 Y HA 0.085 4.632 4.550 -0.005 0.000 0.330 706 Y C -0.051 175.846 175.900 -0.007 0.000 1.178 706 Y CA 0.300 58.407 58.100 0.011 0.000 1.331 706 Y CB 0.724 39.178 38.460 -0.010 0.000 1.253 706 Y HN 0.337 nan 8.280 nan 0.000 0.529 707 Q N 6.327 125.713 119.800 -0.691 0.000 2.413 707 Q HA 0.566 4.901 4.340 -0.007 0.000 0.276 707 Q C -2.891 172.635 176.000 -0.791 0.000 1.099 707 Q CA -2.610 52.883 55.803 -0.517 0.000 0.814 707 Q CB 2.120 30.681 28.738 -0.294 0.000 1.379 707 Q HN 0.394 nan 8.270 nan 0.000 0.436 708 P HA 0.050 nan 4.420 nan 0.000 0.280 708 P C -0.802 176.158 177.300 -0.567 0.000 1.244 708 P CA -0.285 62.577 63.100 -0.396 0.000 0.784 708 P CB 0.483 32.054 31.700 -0.215 0.000 0.913 709 D N 4.887 124.868 120.400 -0.699 0.000 4.262 709 D HA -0.140 4.496 4.640 -0.007 0.000 0.186 709 D C -1.282 174.309 176.300 -1.182 0.000 1.090 709 D CA 0.070 53.329 54.000 -1.235 0.000 0.711 709 D CB -0.255 39.454 40.800 -1.818 0.000 1.194 709 D HN 0.308 nan 8.370 nan 0.000 0.627 710 P HA -0.131 nan 4.420 nan 0.000 0.222 710 P C 1.334 178.096 177.300 -0.897 0.000 1.147 710 P CA 0.896 63.395 63.100 -1.002 0.000 0.790 710 P CB -0.095 30.750 31.700 -1.424 0.000 0.780 711 W N -0.102 120.736 121.300 -0.769 0.000 2.465 711 W HA 0.004 4.656 4.660 -0.013 0.000 0.268 711 W C 1.123 177.586 176.519 -0.094 0.000 1.242 711 W CA 0.445 57.576 57.345 -0.357 0.000 1.248 711 W CB -2.296 27.137 29.460 -0.045 0.000 1.118 711 W HN -0.157 nan 8.180 nan 0.000 0.587 712 N N 0.379 118.933 118.700 -0.244 0.000 2.571 712 N HA -0.033 4.702 4.740 -0.007 0.000 0.189 712 N C 0.833 176.291 175.510 -0.087 0.000 1.154 712 N CA 1.631 54.617 53.050 -0.107 0.000 0.907 712 N CB -0.037 38.325 38.487 -0.208 0.000 0.977 712 N HN 0.354 nan 8.380 nan 0.000 0.449 713 T N -1.878 112.603 114.554 -0.121 0.000 3.313 713 T HA 0.014 4.360 4.350 -0.007 0.000 0.266 713 T C 0.284 174.953 174.700 -0.051 0.000 0.987 713 T CA -0.214 61.822 62.100 -0.106 0.000 1.086 713 T CB 0.250 69.009 68.868 -0.181 0.000 1.159 713 T HN 0.164 nan 8.240 nan 0.000 0.450 714 H N 2.352 121.308 119.070 -0.190 0.000 2.679 714 H HA 0.504 5.057 4.556 -0.005 0.000 0.369 714 H C -0.255 174.913 175.328 -0.267 0.000 1.178 714 H CA -0.132 55.782 56.048 -0.222 0.000 1.419 714 H CB 0.614 30.233 29.762 -0.239 0.000 1.458 714 H HN 0.168 nan 8.280 nan 0.000 0.605 715 V N 0.611 119.899 119.914 -1.042 0.000 3.074 715 V HA 0.521 4.637 4.120 -0.007 0.000 0.314 715 V C -0.816 174.665 176.094 -1.022 0.000 1.117 715 V CA -1.125 60.724 62.300 -0.752 0.000 1.014 715 V CB 1.353 33.011 31.823 -0.275 0.000 1.057 715 V HN 0.749 nan 8.190 nan 0.000 0.438 716 W N 0.000 121.178 121.300 -0.203 0.000 2.388 716 W HA 0.000 4.649 4.660 -0.019 0.000 0.303 716 W CA 0.000 57.308 57.345 -0.061 0.000 1.226 716 W CB 0.000 29.468 29.460 0.014 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535