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 3jta_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.087 176.300 -0.356 0.000 0.893 299 R CA 0.000 55.841 56.100 -0.431 0.000 0.921 299 R CB 0.000 30.224 30.300 -0.127 0.000 0.687 300 F N 4.408 124.415 119.950 0.094 0.000 2.397 300 F HA 0.580 5.110 4.527 0.004 0.000 0.331 300 F C 0.223 176.062 175.800 0.065 0.000 1.090 300 F CA -0.877 57.190 58.000 0.111 0.000 1.065 300 F CB 1.316 40.352 39.000 0.061 0.000 1.184 300 F HN 0.084 nan 8.300 nan 0.000 0.499 301 L N 3.036 124.398 121.223 0.232 0.000 2.386 301 L HA 0.475 4.818 4.340 0.005 0.000 0.271 301 L C -0.688 176.250 176.870 0.113 0.000 0.993 301 L CA -1.020 53.859 54.840 0.065 0.000 0.819 301 L CB 2.201 44.156 42.059 -0.174 0.000 1.294 301 L HN 0.568 nan 8.230 nan 0.000 0.414 302 K N 3.087 123.532 120.400 0.074 0.000 2.159 302 K HA 0.657 4.979 4.320 0.005 0.000 0.266 302 K C -0.878 175.747 176.600 0.042 0.000 0.975 302 K CA -0.671 55.647 56.287 0.052 0.000 0.865 302 K CB 2.755 35.267 32.500 0.020 0.000 1.087 302 K HN 0.405 nan 8.250 nan 0.000 0.446 303 V N -0.766 119.153 119.914 0.008 0.000 2.588 303 V HA 0.534 4.656 4.120 0.005 0.000 0.304 303 V C -0.631 175.421 176.094 -0.070 0.000 1.042 303 V CA -1.046 61.257 62.300 0.006 0.000 0.877 303 V CB 1.709 33.545 31.823 0.022 0.000 0.996 303 V HN 0.737 nan 8.190 nan 0.000 0.425 304 K N 3.341 123.708 120.400 -0.055 0.000 2.207 304 K HA 0.449 4.772 4.320 0.005 0.000 0.255 304 K C -0.686 175.850 176.600 -0.106 0.000 0.941 304 K CA -0.687 55.477 56.287 -0.203 0.000 0.825 304 K CB 1.581 33.797 32.500 -0.473 0.000 1.119 304 K HN 0.910 nan 8.250 nan 0.000 0.430 305 N N 3.680 122.311 118.700 -0.116 0.000 2.422 305 N HA 0.086 4.829 4.740 0.005 0.000 0.266 305 N C -0.328 175.179 175.510 -0.005 0.000 1.007 305 N CA -0.233 52.845 53.050 0.046 0.000 0.941 305 N CB 0.537 39.056 38.487 0.053 0.000 1.115 305 N HN 0.653 nan 8.380 nan 0.000 0.492 306 W N 2.133 123.516 121.300 0.137 0.000 3.139 306 W HA 0.173 4.835 4.660 0.003 0.000 0.260 306 W C 1.981 178.567 176.519 0.112 0.000 1.312 306 W CA -0.191 57.231 57.345 0.128 0.000 1.606 306 W CB 0.416 29.974 29.460 0.164 0.000 1.118 306 W HN 0.673 nan 8.180 nan 0.000 0.675 307 E N -0.363 119.991 120.200 0.256 0.000 2.102 307 E HA -0.121 4.232 4.350 0.005 0.000 0.190 307 E C 2.089 178.711 176.600 0.037 0.000 0.971 307 E CA 1.826 58.273 56.400 0.077 0.000 0.821 307 E CB 0.135 29.802 29.700 -0.056 0.000 0.777 307 E HN 0.147 nan 8.360 nan 0.000 0.460 308 T N -3.024 111.545 114.554 0.025 0.000 3.001 308 T HA 0.116 4.469 4.350 0.005 0.000 0.251 308 T C 0.357 175.031 174.700 -0.044 0.000 1.040 308 T CA 0.308 62.402 62.100 -0.009 0.000 0.985 308 T CB 0.365 69.228 68.868 -0.007 0.000 1.011 308 T HN 0.007 nan 8.240 nan 0.000 0.509 309 D N 0.359 120.712 120.400 -0.079 0.000 3.079 309 D HA -0.121 4.522 4.640 0.005 0.000 0.214 309 D C -0.242 175.972 176.300 -0.144 0.000 1.145 309 D CA 0.454 54.364 54.000 -0.149 0.000 0.958 309 D CB -1.863 38.864 40.800 -0.123 0.000 1.117 309 D HN 0.441 nan 8.370 nan 0.000 0.416 310 V N 1.301 121.147 119.914 -0.113 0.000 2.450 310 V HA 0.075 4.198 4.120 0.005 0.000 0.281 310 V C 1.003 177.005 176.094 -0.154 0.000 1.019 310 V CA -0.062 62.169 62.300 -0.116 0.000 1.062 310 V CB 1.342 33.109 31.823 -0.094 0.000 0.979 310 V HN -0.067 nan 8.190 nan 0.000 0.477 311 V N 7.562 127.385 119.914 -0.152 0.000 2.439 311 V HA 0.448 4.571 4.120 0.005 0.000 0.282 311 V C 0.110 176.115 176.094 -0.150 0.000 1.039 311 V CA -0.363 61.845 62.300 -0.154 0.000 0.913 311 V CB 1.445 33.187 31.823 -0.134 0.000 0.983 311 V HN 0.618 nan 8.190 nan 0.000 0.460 312 L N 3.629 124.736 121.223 -0.193 0.000 2.333 312 L HA 0.662 5.005 4.340 0.005 0.000 0.269 312 L C -0.026 176.823 176.870 -0.034 0.000 1.010 312 L CA -0.449 54.256 54.840 -0.225 0.000 0.818 312 L CB 2.442 44.087 42.059 -0.689 0.000 1.306 312 L HN 0.538 nan 8.230 nan 0.000 0.430 313 T N -0.050 114.591 114.554 0.145 0.000 2.791 313 T HA 0.202 4.555 4.350 0.005 0.000 0.288 313 T C -0.843 174.082 174.700 0.374 0.000 0.999 313 T CA -0.462 61.763 62.100 0.209 0.000 0.952 313 T CB 1.176 70.086 68.868 0.070 0.000 0.938 313 T HN 0.416 nan 8.240 nan 0.000 0.444 314 D N 2.718 123.344 120.400 0.377 0.000 2.373 314 D HA 0.193 4.835 4.640 0.005 0.000 0.227 314 D C 0.973 177.486 176.300 0.354 0.000 1.091 314 D CA -0.345 53.839 54.000 0.306 0.000 0.840 314 D CB 1.486 42.476 40.800 0.317 0.000 1.060 314 D HN 0.604 nan 8.370 nan 0.000 0.502 315 T N 1.140 115.827 114.554 0.223 0.000 3.015 315 T HA -0.047 4.305 4.350 0.005 0.000 0.250 315 T C 1.934 176.558 174.700 -0.127 0.000 1.057 315 T CA -0.206 61.966 62.100 0.120 0.000 1.066 315 T CB 0.111 69.072 68.868 0.155 0.000 0.959 315 T HN 0.258 nan 8.240 nan 0.000 0.488 316 L N 3.201 124.384 121.223 -0.067 0.000 2.079 316 L HA -0.155 4.188 4.340 0.005 0.000 0.210 316 L C 2.651 179.336 176.870 -0.308 0.000 1.081 316 L CA 1.985 56.753 54.840 -0.120 0.000 0.752 316 L CB -0.889 41.158 42.059 -0.020 0.000 0.896 316 L HN 0.578 nan 8.230 nan 0.000 0.433 317 H N -1.084 117.634 119.070 -0.586 0.000 2.489 317 H HA -0.171 4.388 4.556 0.005 0.000 0.295 317 H C 2.027 177.055 175.328 -0.500 0.000 1.082 317 H CA 1.589 56.964 56.048 -1.122 0.000 1.295 317 H CB -0.853 28.261 29.762 -1.080 0.000 1.380 317 H HN 0.446 nan 8.280 nan 0.000 0.548 318 L N 0.603 121.181 121.223 -1.076 0.000 2.127 318 L HA -0.136 4.207 4.340 0.005 0.000 0.211 318 L C 1.847 178.532 176.870 -0.309 0.000 1.089 318 L CA 1.250 55.727 54.840 -0.606 0.000 0.757 318 L CB -0.314 41.444 42.059 -0.502 0.000 0.899 318 L HN 0.103 nan 8.230 nan 0.000 0.434 319 K N 0.239 120.488 120.400 -0.251 0.000 2.665 319 K HA 0.118 4.441 4.320 0.005 0.000 0.214 319 K C 0.387 176.942 176.600 -0.075 0.000 1.032 319 K CA 0.071 56.282 56.287 -0.127 0.000 1.198 319 K CB 0.099 32.548 32.500 -0.084 0.000 0.941 319 K HN 0.042 nan 8.250 nan 0.000 0.491 320 S N 0.350 115.989 115.700 -0.102 0.000 2.508 320 S HA 0.268 4.741 4.470 0.005 0.000 0.284 320 S C 1.037 175.636 174.600 -0.001 0.000 1.192 320 S CA -0.483 57.705 58.200 -0.020 0.000 1.070 320 S CB 0.990 64.176 63.200 -0.022 0.000 1.004 320 S HN 0.389 nan 8.310 nan 0.000 0.493 321 T N 3.758 118.329 114.554 0.028 0.000 3.234 321 T HA 0.332 4.685 4.350 0.005 0.000 0.235 321 T C 0.631 175.347 174.700 0.027 0.000 0.971 321 T CA -0.200 61.912 62.100 0.021 0.000 1.292 321 T CB -0.692 68.188 68.868 0.020 0.000 0.994 321 T HN 0.502 nan 8.240 nan 0.000 0.412 322 L N 2.322 123.565 121.223 0.033 0.000 2.461 322 L HA 0.316 4.659 4.340 0.005 0.000 0.272 322 L C 0.493 177.386 176.870 0.039 0.000 1.197 322 L CA -0.453 54.404 54.840 0.029 0.000 0.836 322 L CB 0.082 42.153 42.059 0.019 0.000 1.105 322 L HN 0.302 nan 8.230 nan 0.000 0.477 323 E N 0.230 120.450 120.200 0.033 0.000 2.408 323 E HA 0.012 4.365 4.350 0.005 0.000 0.259 323 E C 0.731 177.358 176.600 0.044 0.000 1.110 323 E CA 0.408 56.831 56.400 0.038 0.000 0.929 323 E CB 0.803 30.522 29.700 0.032 0.000 0.971 323 E HN 0.753 nan 8.360 nan 0.000 0.438 324 T N -1.448 113.136 114.554 0.050 0.000 3.051 324 T HA 0.228 4.581 4.350 0.005 0.000 0.255 324 T C 1.384 176.113 174.700 0.048 0.000 1.085 324 T CA 0.311 62.443 62.100 0.054 0.000 1.109 324 T CB 0.295 69.202 68.868 0.065 0.000 0.921 324 T HN 0.753 nan 8.240 nan 0.000 0.488 325 G N 0.476 109.302 108.800 0.045 0.000 2.254 325 G HA2 -0.233 3.729 3.960 0.005 0.000 0.225 325 G HA3 -0.233 3.729 3.960 0.005 0.000 0.225 325 G C 0.268 175.194 174.900 0.043 0.000 1.003 325 G CA -0.212 44.915 45.100 0.044 0.000 0.622 325 G HN 0.752 nan 8.290 nan 0.000 0.507 326 C N 1.700 121.026 119.300 0.042 0.000 2.382 326 C HA 0.888 5.351 4.460 0.005 0.000 0.363 326 C C 1.061 176.070 174.990 0.032 0.000 1.213 326 C CA 0.425 59.466 59.018 0.038 0.000 2.363 326 C CB 0.959 28.720 27.740 0.034 0.000 2.397 326 C HN 0.966 nan 8.230 nan 0.000 0.573 327 T N -1.254 113.319 114.554 0.031 0.000 2.773 327 T HA 0.408 4.761 4.350 0.005 0.000 0.278 327 T C 0.361 175.051 174.700 -0.018 0.000 1.011 327 T CA -0.445 61.667 62.100 0.021 0.000 1.014 327 T CB 0.970 69.871 68.868 0.056 0.000 1.293 327 T HN 0.551 nan 8.240 nan 0.000 0.554 328 E N -0.680 119.467 120.200 -0.089 0.000 2.418 328 E HA 0.051 4.404 4.350 0.005 0.000 0.197 328 E C 1.144 177.597 176.600 -0.245 0.000 1.026 328 E CA 1.027 57.308 56.400 -0.199 0.000 0.862 328 E CB -0.260 29.250 29.700 -0.317 0.000 0.799 328 E HN 0.771 nan 8.360 nan 0.000 0.518 329 H N -1.185 117.889 119.070 0.006 0.000 2.705 329 H HA 0.428 4.986 4.556 0.004 0.000 0.269 329 H C -0.258 175.073 175.328 0.005 0.000 0.998 329 H CA -0.186 55.865 56.048 0.004 0.000 1.193 329 H CB 1.153 30.918 29.762 0.005 0.000 1.485 329 H HN -0.005 nan 8.280 nan 0.000 0.521 330 I N 0.176 120.805 120.570 0.098 0.000 2.731 330 I HA 0.204 4.377 4.170 0.005 0.000 0.289 330 I C -1.583 174.557 176.117 0.040 0.000 1.399 330 I CA -0.889 60.449 61.300 0.064 0.000 1.048 330 I CB 1.310 39.350 38.000 0.067 0.000 1.345 330 I HN 0.057 nan 8.210 nan 0.000 0.425 331 C N 7.893 127.210 119.300 0.028 0.000 2.307 331 C HA 0.573 5.036 4.460 0.005 0.000 0.340 331 C C 0.769 175.778 174.990 0.032 0.000 1.275 331 C CA -0.486 58.546 59.018 0.024 0.000 1.811 331 C CB 0.434 28.179 27.740 0.008 0.000 2.372 331 C HN 0.850 nan 8.230 nan 0.000 0.531 332 M N 5.055 124.680 119.600 0.041 0.000 2.673 332 M HA 0.204 4.686 4.480 0.005 0.000 0.334 332 M C 1.739 178.078 176.300 0.065 0.000 1.211 332 M CA 0.018 55.349 55.300 0.051 0.000 0.962 332 M CB 0.087 32.718 32.600 0.051 0.000 1.343 332 M HN 0.987 nan 8.290 nan 0.000 0.511 333 G N 1.132 109.969 108.800 0.062 0.000 2.501 333 G HA2 -0.195 3.768 3.960 0.005 0.000 0.220 333 G HA3 -0.195 3.768 3.960 0.005 0.000 0.220 333 G C 1.474 176.449 174.900 0.124 0.000 1.114 333 G CA 1.428 46.578 45.100 0.084 0.000 0.757 333 G HN 0.583 nan 8.290 nan 0.000 0.559 334 S N -0.569 115.198 115.700 0.111 0.000 2.540 334 S HA 0.342 4.815 4.470 0.005 0.000 0.218 334 S C 0.771 175.458 174.600 0.145 0.000 0.977 334 S CA -0.570 57.714 58.200 0.140 0.000 0.918 334 S CB 0.176 63.437 63.200 0.102 0.000 0.806 334 S HN 0.042 nan 8.310 nan 0.000 0.496 335 I N 2.411 123.054 120.570 0.122 0.000 2.471 335 I HA 0.193 4.365 4.170 0.005 0.000 0.286 335 I C 1.468 177.672 176.117 0.146 0.000 1.079 335 I CA 0.026 61.392 61.300 0.110 0.000 1.398 335 I CB 0.770 38.817 38.000 0.079 0.000 1.403 335 I HN 0.326 nan 8.210 nan 0.000 0.530 336 M N 6.117 125.808 119.600 0.151 0.000 2.132 336 M HA -0.061 4.421 4.480 0.005 0.000 0.263 336 M C 0.083 176.448 176.300 0.109 0.000 1.065 336 M CA 1.837 57.254 55.300 0.195 0.000 1.122 336 M CB 0.208 32.909 32.600 0.169 0.000 1.365 336 M HN 0.461 nan 8.290 nan 0.000 0.411 337 L N 0.363 121.617 121.223 0.051 0.000 2.470 337 L HA 0.469 4.811 4.340 0.005 0.000 0.253 337 L C -2.119 174.786 176.870 0.059 0.000 1.163 337 L CA -1.444 53.420 54.840 0.040 0.000 0.932 337 L CB -0.415 41.609 42.059 -0.058 0.000 1.213 337 L HN -0.004 nan 8.230 nan 0.000 0.485 349 R N 3.986 124.488 120.500 0.003 0.000 2.533 349 R HA 0.643 4.986 4.340 0.005 0.000 0.288 349 R C -0.313 175.999 176.300 0.021 0.000 1.039 349 R CA -0.299 55.806 56.100 0.010 0.000 0.909 349 R CB 2.159 32.462 30.300 0.005 0.000 1.195 349 R HN 0.751 nan 8.270 nan 0.000 0.438 350 T N 3.344 117.913 114.554 0.024 0.000 2.903 350 T HA 0.034 4.387 4.350 0.005 0.000 0.314 350 T C 1.289 176.015 174.700 0.044 0.000 1.078 350 T CA -0.235 61.882 62.100 0.029 0.000 1.114 350 T CB 0.892 69.775 68.868 0.026 0.000 0.987 350 T HN 0.493 nan 8.240 nan 0.000 0.548 351 K N 1.519 121.945 120.400 0.044 0.000 2.034 351 K HA -0.256 4.066 4.320 0.005 0.000 0.214 351 K C 2.007 178.647 176.600 0.066 0.000 1.051 351 K CA 2.056 58.376 56.287 0.056 0.000 0.931 351 K CB -0.321 32.199 32.500 0.034 0.000 0.715 351 K HN 0.759 nan 8.250 nan 0.000 0.446 352 D N 1.274 121.702 120.400 0.046 0.000 2.204 352 D HA -0.257 4.386 4.640 0.005 0.000 0.189 352 D C 1.946 178.287 176.300 0.069 0.000 1.006 352 D CA 2.252 56.280 54.000 0.048 0.000 0.855 352 D CB -0.028 40.791 40.800 0.031 0.000 0.946 352 D HN 0.456 nan 8.370 nan 0.000 0.448 353 Q N -0.970 118.866 119.800 0.061 0.000 2.392 353 Q HA 0.033 4.376 4.340 0.005 0.000 0.203 353 Q C 1.882 177.924 176.000 0.070 0.000 0.917 353 Q CA -0.011 55.827 55.803 0.059 0.000 0.939 353 Q CB 0.125 28.887 28.738 0.040 0.000 1.063 353 Q HN 0.339 nan 8.270 nan 0.000 0.516 354 L N 0.171 121.450 121.223 0.093 0.000 2.127 354 L HA 0.088 4.431 4.340 0.005 0.000 0.203 354 L C 1.936 178.870 176.870 0.107 0.000 1.080 354 L CA 1.325 56.231 54.840 0.110 0.000 0.768 354 L CB -0.742 41.398 42.059 0.137 0.000 0.924 354 L HN 0.199 nan 8.230 nan 0.000 0.444 355 F N 1.934 121.881 119.950 -0.005 0.000 2.134 355 F HA -0.080 4.450 4.527 0.005 0.000 0.299 355 F C -0.520 175.269 175.800 -0.019 0.000 1.097 355 F CA 1.547 59.521 58.000 -0.044 0.000 1.264 355 F CB -1.442 37.524 39.000 -0.056 0.000 1.001 355 F HN 0.163 nan 8.300 nan 0.000 0.479 356 P HA -0.209 nan 4.420 nan 0.000 0.215 356 P C 2.043 179.285 177.300 -0.096 0.000 1.153 356 P CA 1.818 64.887 63.100 -0.051 0.000 0.853 356 P CB -0.258 31.465 31.700 0.038 0.000 0.788 357 L N -0.635 120.562 121.223 -0.043 0.000 2.027 357 L HA -0.121 4.221 4.340 0.005 0.000 0.206 357 L C 2.841 179.714 176.870 0.006 0.000 1.074 357 L CA 1.564 56.406 54.840 0.003 0.000 0.745 357 L CB -1.414 40.665 42.059 0.034 0.000 0.898 357 L HN -0.067 nan 8.230 nan 0.000 0.433 358 A N 0.515 123.280 122.820 -0.092 0.000 1.873 358 A HA -0.300 4.023 4.320 0.005 0.000 0.218 358 A C 2.415 179.888 177.584 -0.185 0.000 1.193 358 A CA 2.335 54.286 52.037 -0.144 0.000 0.629 358 A CB -0.571 18.089 19.000 -0.567 0.000 0.826 358 A HN 0.367 nan 8.150 nan 0.000 0.447 359 K N -0.452 119.668 120.400 -0.467 0.000 2.057 359 K HA -0.210 4.112 4.320 0.005 0.000 0.207 359 K C 2.062 178.605 176.600 -0.096 0.000 1.049 359 K CA 1.761 57.812 56.287 -0.393 0.000 0.931 359 K CB -0.211 31.971 32.500 -0.531 0.000 0.714 359 K HN 0.608 nan 8.250 nan 0.000 0.440 360 E N -0.437 119.741 120.200 -0.036 0.000 2.058 360 E HA -0.216 4.137 4.350 0.005 0.000 0.194 360 E C 1.826 178.487 176.600 0.102 0.000 0.997 360 E CA 1.440 57.869 56.400 0.048 0.000 0.801 360 E CB -0.204 29.530 29.700 0.056 0.000 0.746 360 E HN 0.364 nan 8.360 nan 0.000 0.450 361 F N 1.178 121.135 119.950 0.012 0.000 2.075 361 F HA -0.183 4.347 4.527 0.005 0.000 0.297 361 F C 1.838 177.682 175.800 0.073 0.000 1.113 361 F CA 1.415 59.450 58.000 0.057 0.000 1.218 361 F CB -0.334 38.712 39.000 0.076 0.000 0.984 361 F HN -0.025 nan 8.300 nan 0.000 0.472 362 L N 0.014 121.160 121.223 -0.128 0.000 2.083 362 L HA -0.221 4.121 4.340 0.005 0.000 0.209 362 L C 2.176 179.017 176.870 -0.047 0.000 1.083 362 L CA 1.352 56.128 54.840 -0.106 0.000 0.752 362 L CB -0.953 41.169 42.059 0.105 0.000 0.899 362 L HN 0.129 nan 8.230 nan 0.000 0.433 363 D N 0.008 120.426 120.400 0.030 0.000 2.092 363 D HA -0.205 4.438 4.640 0.005 0.000 0.193 363 D C 2.279 178.596 176.300 0.028 0.000 0.994 363 D CA 1.197 55.276 54.000 0.132 0.000 0.828 363 D CB -0.277 40.702 40.800 0.297 0.000 0.963 363 D HN 0.369 nan 8.370 nan 0.000 0.450 364 Q N -0.656 119.103 119.800 -0.068 0.000 2.077 364 Q HA -0.233 4.110 4.340 0.005 0.000 0.206 364 Q C 2.145 177.922 176.000 -0.372 0.000 0.989 364 Q CA 1.503 57.224 55.803 -0.137 0.000 0.853 364 Q CB -0.354 28.349 28.738 -0.058 0.000 0.907 364 Q HN 0.391 nan 8.270 nan 0.000 0.418 365 Y N 0.140 119.951 120.300 -0.815 0.000 2.070 365 Y HA -0.321 4.232 4.550 0.005 0.000 0.280 365 Y C 1.886 177.309 175.900 -0.794 0.000 1.148 365 Y CA 1.707 59.076 58.100 -1.219 0.000 1.125 365 Y CB -0.674 37.003 38.460 -1.304 0.000 0.975 365 Y HN 0.092 nan 8.280 nan 0.000 0.492 366 Y N 0.086 119.956 120.300 -0.716 0.000 2.181 366 Y HA -0.255 4.298 4.550 0.005 0.000 0.288 366 Y C 2.848 178.500 175.900 -0.413 0.000 1.146 366 Y CA 1.878 59.564 58.100 -0.691 0.000 1.164 366 Y CB -0.851 37.084 38.460 -0.876 0.000 0.982 366 Y HN 0.100 nan 8.280 nan 0.000 0.515 367 S N -0.295 115.354 115.700 -0.084 0.000 2.372 367 S HA -0.300 4.173 4.470 0.005 0.000 0.227 367 S C 2.286 176.785 174.600 -0.169 0.000 1.044 367 S CA 1.819 59.969 58.200 -0.083 0.000 1.050 367 S CB -0.818 62.319 63.200 -0.105 0.000 0.901 367 S HN 0.686 nan 8.310 nan 0.000 0.447 368 S N 2.372 117.912 115.700 -0.266 0.000 2.383 368 S HA -0.061 4.412 4.470 0.005 0.000 0.227 368 S C 1.686 176.156 174.600 -0.217 0.000 1.026 368 S CA 1.150 59.251 58.200 -0.167 0.000 0.981 368 S CB -0.867 62.294 63.200 -0.064 0.000 0.818 368 S HN 0.736 nan 8.310 nan 0.000 0.472 369 I N -1.900 118.409 120.570 -0.435 0.000 3.749 369 I HA 0.391 4.564 4.170 0.005 0.000 0.314 369 I C 0.224 176.215 176.117 -0.211 0.000 1.278 369 I CA -0.384 60.705 61.300 -0.352 0.000 1.158 369 I CB -0.640 37.035 38.000 -0.542 0.000 1.018 369 I HN 0.038 nan 8.210 nan 0.000 0.435 370 K N 1.549 121.864 120.400 -0.142 0.000 3.069 370 K HA -0.154 4.169 4.320 0.005 0.000 0.267 370 K C -0.146 176.451 176.600 -0.005 0.000 1.082 370 K CA 0.489 56.744 56.287 -0.053 0.000 0.782 370 K CB -0.869 31.607 32.500 -0.040 0.000 1.230 370 K HN 0.525 nan 8.250 nan 0.000 0.488 371 R N 0.045 120.555 120.500 0.017 0.000 2.690 371 R HA 0.145 4.487 4.340 0.005 0.000 0.419 371 R C -0.295 176.102 176.300 0.162 0.000 1.090 371 R CA -0.400 55.764 56.100 0.107 0.000 1.064 371 R CB -0.210 30.190 30.300 0.166 0.000 1.391 371 R HN 0.128 nan 8.270 nan 0.000 0.586 372 F N 1.320 121.270 119.950 -0.000 0.000 2.543 372 F HA 0.274 4.804 4.527 0.005 0.000 0.375 372 F C 1.413 177.300 175.800 0.145 0.000 1.075 372 F CA 1.675 59.699 58.000 0.040 0.000 1.225 372 F CB 0.669 39.667 39.000 -0.003 0.000 1.099 372 F HN 0.593 nan 8.300 nan 0.000 0.561 373 G N 3.084 111.839 108.800 -0.075 0.000 2.176 373 G HA2 -0.291 3.672 3.960 0.005 0.000 0.253 373 G HA3 -0.291 3.672 3.960 0.005 0.000 0.253 373 G C 0.288 175.118 174.900 -0.117 0.000 0.979 373 G CA 0.228 45.194 45.100 -0.223 0.000 0.641 373 G HN 1.122 nan 8.290 nan 0.000 0.530 374 S N -0.319 115.355 115.700 -0.043 0.000 2.589 374 S HA 0.420 4.893 4.470 0.005 0.000 0.265 374 S C 1.390 175.929 174.600 -0.103 0.000 1.342 374 S CA 0.627 58.802 58.200 -0.041 0.000 1.005 374 S CB 1.662 64.869 63.200 0.012 0.000 0.909 374 S HN 0.485 nan 8.310 nan 0.000 0.555 375 K N 0.801 121.159 120.400 -0.071 0.000 2.063 375 K HA -0.176 4.146 4.320 0.005 0.000 0.208 375 K C 2.254 178.800 176.600 -0.090 0.000 1.048 375 K CA 1.405 57.644 56.287 -0.081 0.000 0.928 375 K CB -0.879 31.593 32.500 -0.046 0.000 0.713 375 K HN 0.778 nan 8.250 nan 0.000 0.442 376 A N 0.447 123.239 122.820 -0.048 0.000 1.933 376 A HA -0.230 4.093 4.320 0.005 0.000 0.218 376 A C 2.020 179.477 177.584 -0.212 0.000 1.175 376 A CA 1.752 53.778 52.037 -0.018 0.000 0.628 376 A CB -0.863 18.212 19.000 0.124 0.000 0.814 376 A HN 0.623 nan 8.150 nan 0.000 0.444 377 H N -1.502 117.183 119.070 -0.641 0.000 2.299 377 H HA -0.113 4.446 4.556 0.005 0.000 0.302 377 H C 2.046 177.011 175.328 -0.605 0.000 1.078 377 H CA 1.452 56.792 56.048 -1.181 0.000 1.323 377 H CB -0.062 29.083 29.762 -1.029 0.000 1.381 377 H HN 0.310 nan 8.280 nan 0.000 0.498 378 M N 1.033 120.365 119.600 -0.447 0.000 2.108 378 M HA -0.158 4.324 4.480 0.005 0.000 0.261 378 M C 1.656 177.826 176.300 -0.217 0.000 1.066 378 M CA 1.308 56.375 55.300 -0.387 0.000 1.107 378 M CB -0.889 31.536 32.600 -0.291 0.000 1.356 378 M HN 0.332 nan 8.290 nan 0.000 0.406 379 D N -0.617 119.693 120.400 -0.151 0.000 2.144 379 D HA -0.144 4.499 4.640 0.005 0.000 0.199 379 D C 2.117 178.395 176.300 -0.037 0.000 0.984 379 D CA 0.979 54.934 54.000 -0.075 0.000 0.834 379 D CB -0.241 40.532 40.800 -0.044 0.000 0.955 379 D HN 0.152 nan 8.370 nan 0.000 0.465 380 R N 0.638 121.114 120.500 -0.039 0.000 2.075 380 R HA 0.009 4.352 4.340 0.005 0.000 0.232 380 R C 2.225 178.551 176.300 0.043 0.000 1.126 380 R CA 0.805 56.931 56.100 0.043 0.000 0.963 380 R CB -0.779 29.601 30.300 0.133 0.000 0.858 380 R HN 0.159 nan 8.270 nan 0.000 0.435 381 L N 0.349 121.568 121.223 -0.007 0.000 1.978 381 L HA -0.263 4.080 4.340 0.005 0.000 0.218 381 L C 2.506 179.456 176.870 0.134 0.000 1.075 381 L CA 2.394 57.265 54.840 0.052 0.000 0.767 381 L CB -0.670 41.366 42.059 -0.038 0.000 0.890 381 L HN 0.441 nan 8.230 nan 0.000 0.434 382 E N 0.045 120.260 120.200 0.026 0.000 2.077 382 E HA -0.286 4.067 4.350 0.005 0.000 0.193 382 E C 2.098 178.704 176.600 0.009 0.000 0.989 382 E CA 1.488 57.885 56.400 -0.006 0.000 0.800 382 E CB -0.024 29.648 29.700 -0.046 0.000 0.746 382 E HN 0.448 nan 8.360 nan 0.000 0.452 383 E N -0.002 120.214 120.200 0.026 0.000 2.106 383 E HA -0.154 4.199 4.350 0.005 0.000 0.192 383 E C 2.072 178.709 176.600 0.061 0.000 0.984 383 E CA 1.246 57.668 56.400 0.038 0.000 0.806 383 E CB 0.132 29.861 29.700 0.047 0.000 0.750 383 E HN 0.221 nan 8.360 nan 0.000 0.458 384 V N 2.028 121.989 119.914 0.079 0.000 2.358 384 V HA -0.273 3.850 4.120 0.005 0.000 0.246 384 V C 2.450 178.612 176.094 0.113 0.000 1.047 384 V CA 2.049 64.375 62.300 0.044 0.000 1.035 384 V CB -0.904 30.849 31.823 -0.117 0.000 0.658 384 V HN 0.438 nan 8.190 nan 0.000 0.452 385 N N 0.003 118.827 118.700 0.208 0.000 2.061 385 N HA -0.250 4.493 4.740 0.005 0.000 0.193 385 N C 1.944 177.386 175.510 -0.113 0.000 1.030 385 N CA 1.588 54.567 53.050 -0.118 0.000 0.856 385 N CB -0.018 38.176 38.487 -0.488 0.000 1.023 385 N HN 0.485 nan 8.380 nan 0.000 0.424 386 K N 0.598 120.964 120.400 -0.057 0.000 2.097 386 K HA -0.135 4.187 4.320 0.005 0.000 0.205 386 K C 1.955 178.555 176.600 -0.001 0.000 1.050 386 K CA 0.904 57.165 56.287 -0.043 0.000 0.938 386 K CB -0.067 32.416 32.500 -0.029 0.000 0.718 386 K HN 0.301 nan 8.250 nan 0.000 0.442 387 E N 1.143 121.366 120.200 0.039 0.000 2.072 387 E HA -0.165 4.188 4.350 0.005 0.000 0.191 387 E C 1.945 178.594 176.600 0.082 0.000 0.985 387 E CA 0.801 57.245 56.400 0.072 0.000 0.801 387 E CB 0.032 29.804 29.700 0.120 0.000 0.750 387 E HN 0.206 nan 8.360 nan 0.000 0.452 388 I N 1.765 122.389 120.570 0.090 0.000 2.127 388 I HA -0.320 3.852 4.170 0.005 0.000 0.241 388 I C 2.652 178.797 176.117 0.046 0.000 1.075 388 I CA 1.917 63.277 61.300 0.100 0.000 1.334 388 I CB -0.502 37.575 38.000 0.130 0.000 1.040 388 I HN 0.288 nan 8.210 nan 0.000 0.405 389 E N 0.304 120.502 120.200 -0.002 0.000 2.209 389 E HA -0.270 4.083 4.350 0.005 0.000 0.196 389 E C 2.030 178.627 176.600 -0.006 0.000 0.993 389 E CA 1.756 58.143 56.400 -0.022 0.000 0.819 389 E CB -0.176 29.488 29.700 -0.061 0.000 0.745 389 E HN 0.447 nan 8.360 nan 0.000 0.477 390 S N -0.432 115.272 115.700 0.007 0.000 2.499 390 S HA -0.005 4.467 4.470 0.005 0.000 0.225 390 S C 1.912 176.522 174.600 0.017 0.000 1.050 390 S CA 0.786 58.990 58.200 0.008 0.000 0.928 390 S CB 0.262 63.467 63.200 0.008 0.000 0.803 390 S HN 0.464 nan 8.310 nan 0.000 0.506 391 T N -3.009 111.563 114.554 0.030 0.000 3.004 391 T HA 0.376 4.728 4.350 0.005 0.000 0.266 391 T C 0.682 175.403 174.700 0.034 0.000 0.986 391 T CA 0.826 62.945 62.100 0.031 0.000 0.902 391 T CB 0.017 68.909 68.868 0.041 0.000 1.118 391 T HN 0.310 nan 8.240 nan 0.000 0.522 392 S N -0.319 115.407 115.700 0.044 0.000 2.857 392 S HA -0.144 4.328 4.470 0.005 0.000 0.268 392 S C 0.285 174.928 174.600 0.072 0.000 1.297 392 S CA 1.429 59.658 58.200 0.048 0.000 1.280 392 S CB -2.054 61.163 63.200 0.027 0.000 1.562 392 S HN 1.069 nan 8.310 nan 0.000 0.661 393 T N -0.808 113.806 114.554 0.100 0.000 2.626 393 T HA 0.709 5.062 4.350 0.005 0.000 0.299 393 T C -1.989 172.862 174.700 0.252 0.000 1.181 393 T CA 0.055 62.234 62.100 0.132 0.000 1.053 393 T CB 1.448 70.328 68.868 0.020 0.000 1.566 393 T HN 0.857 nan 8.240 nan 0.000 0.486 394 Y N -0.612 119.695 120.300 0.011 0.000 2.677 394 Y HA 0.748 5.301 4.550 0.005 0.000 0.334 394 Y C -1.658 174.257 175.900 0.024 0.000 1.196 394 Y CA -1.268 56.851 58.100 0.031 0.000 1.059 394 Y CB 0.900 39.398 38.460 0.063 0.000 1.315 394 Y HN 0.405 nan 8.280 nan 0.000 0.455 395 Q N 2.671 122.492 119.800 0.034 0.000 2.271 395 Q HA 0.475 4.818 4.340 0.005 0.000 0.258 395 Q C -0.865 175.141 176.000 0.010 0.000 0.936 395 Q CA -0.741 55.036 55.803 -0.044 0.000 0.909 395 Q CB 2.579 31.335 28.738 0.029 0.000 1.253 395 Q HN 0.796 nan 8.270 nan 0.000 0.440 396 L N 2.661 123.852 121.223 -0.052 0.000 2.380 396 L HA 0.198 4.541 4.340 0.005 0.000 0.273 396 L C 0.814 177.704 176.870 0.033 0.000 1.138 396 L CA -0.524 54.336 54.840 0.032 0.000 0.832 396 L CB 0.355 42.413 42.059 -0.003 0.000 1.124 396 L HN 0.224 nan 8.230 nan 0.000 0.454 397 K N 1.789 122.214 120.400 0.042 0.000 2.336 397 K HA -0.021 4.302 4.320 0.005 0.000 0.262 397 K C 0.543 177.125 176.600 -0.030 0.000 0.992 397 K CA -0.191 56.100 56.287 0.007 0.000 0.927 397 K CB 0.503 33.003 32.500 -0.001 0.000 0.956 397 K HN 0.463 nan 8.250 nan 0.000 0.495 398 D N 0.821 121.206 120.400 -0.026 0.000 2.133 398 D HA -0.155 4.487 4.640 0.005 0.000 0.195 398 D C 1.691 177.965 176.300 -0.045 0.000 0.997 398 D CA 2.182 56.158 54.000 -0.039 0.000 0.840 398 D CB -0.262 40.523 40.800 -0.024 0.000 0.947 398 D HN 0.733 nan 8.370 nan 0.000 0.452 399 T N -1.131 113.397 114.554 -0.044 0.000 2.788 399 T HA -0.118 4.235 4.350 0.005 0.000 0.268 399 T C 1.791 176.428 174.700 -0.105 0.000 1.044 399 T CA 1.095 63.179 62.100 -0.027 0.000 1.139 399 T CB -0.339 68.538 68.868 0.016 0.000 0.867 399 T HN 0.217 nan 8.240 nan 0.000 0.454 400 E N 0.779 120.817 120.200 -0.271 0.000 2.107 400 E HA 0.065 4.418 4.350 0.005 0.000 0.191 400 E C 2.053 178.697 176.600 0.073 0.000 0.982 400 E CA 0.713 56.942 56.400 -0.285 0.000 0.809 400 E CB -0.252 29.331 29.700 -0.194 0.000 0.756 400 E HN 0.332 nan 8.360 nan 0.000 0.459 401 L N 0.955 122.164 121.223 -0.024 0.000 2.027 401 L HA -0.133 4.210 4.340 0.005 0.000 0.206 401 L C 2.074 178.918 176.870 -0.044 0.000 1.074 401 L CA 1.400 56.183 54.840 -0.095 0.000 0.745 401 L CB -0.142 41.812 42.059 -0.174 0.000 0.898 401 L HN 0.101 nan 8.230 nan 0.000 0.433 402 I N -1.348 119.220 120.570 -0.004 0.000 2.118 402 I HA -0.387 3.786 4.170 0.005 0.000 0.241 402 I C 2.431 178.642 176.117 0.156 0.000 1.070 402 I CA 2.088 63.408 61.300 0.035 0.000 1.327 402 I CB -0.564 37.455 38.000 0.032 0.000 1.034 402 I HN 0.390 nan 8.210 nan 0.000 0.405 403 Y N 1.624 122.001 120.300 0.128 0.000 2.181 403 Y HA -0.185 4.367 4.550 0.005 0.000 0.288 403 Y C 2.385 178.482 175.900 0.327 0.000 1.146 403 Y CA 1.651 59.913 58.100 0.270 0.000 1.164 403 Y CB -0.784 37.834 38.460 0.263 0.000 0.982 403 Y HN 0.086 nan 8.280 nan 0.000 0.515 404 G N 0.040 109.061 108.800 0.368 0.000 2.446 404 G HA2 -0.300 3.663 3.960 0.005 0.000 0.217 404 G HA3 -0.300 3.663 3.960 0.005 0.000 0.217 404 G C 1.790 176.665 174.900 -0.043 0.000 1.168 404 G CA 1.130 46.331 45.100 0.168 0.000 0.771 404 G HN 0.619 nan 8.290 nan 0.000 0.551 405 A N 0.582 123.366 122.820 -0.061 0.000 1.898 405 A HA 0.064 4.387 4.320 0.005 0.000 0.216 405 A C 2.279 179.899 177.584 0.061 0.000 1.181 405 A CA 1.964 53.954 52.037 -0.078 0.000 0.620 405 A CB -0.369 18.596 19.000 -0.059 0.000 0.819 405 A HN 0.359 nan 8.150 nan 0.000 0.442 406 K N -1.185 119.300 120.400 0.142 0.000 2.074 406 K HA -0.227 4.096 4.320 0.005 0.000 0.209 406 K C 1.948 178.595 176.600 0.079 0.000 1.048 406 K CA 2.057 58.507 56.287 0.272 0.000 0.926 406 K CB -0.313 32.386 32.500 0.331 0.000 0.713 406 K HN 0.666 nan 8.250 nan 0.000 0.444 407 H N -0.621 118.351 119.070 -0.164 0.000 2.395 407 H HA 0.039 4.597 4.556 0.005 0.000 0.299 407 H C 1.857 177.036 175.328 -0.250 0.000 1.070 407 H CA 1.253 57.099 56.048 -0.336 0.000 1.356 407 H CB -0.148 29.335 29.762 -0.464 0.000 1.401 407 H HN 0.267 nan 8.280 nan 0.000 0.524 408 A N 0.541 123.252 122.820 -0.182 0.000 1.908 408 A HA -0.232 4.090 4.320 0.005 0.000 0.218 408 A C 2.082 179.614 177.584 -0.087 0.000 1.181 408 A CA 1.672 53.469 52.037 -0.400 0.000 0.627 408 A CB -1.064 17.316 19.000 -1.035 0.000 0.818 408 A HN 0.614 nan 8.150 nan 0.000 0.445 409 W N 0.711 121.968 121.300 -0.071 0.000 2.355 409 W HA -0.110 4.553 4.660 0.005 0.000 0.309 409 W C 2.386 178.846 176.519 -0.099 0.000 1.206 409 W CA 1.522 58.893 57.345 0.045 0.000 1.284 409 W CB -0.718 28.786 29.460 0.074 0.000 1.145 409 W HN 0.358 nan 8.180 nan 0.000 0.502 410 R N 0.220 120.582 120.500 -0.229 0.000 2.127 410 R HA -0.179 4.164 4.340 0.005 0.000 0.238 410 R C 1.531 177.623 176.300 -0.346 0.000 1.134 410 R CA 1.735 57.456 56.100 -0.630 0.000 0.975 410 R CB -0.465 29.034 30.300 -1.336 0.000 0.865 410 R HN 0.099 nan 8.270 nan 0.000 0.447 411 N N 0.164 118.731 118.700 -0.222 0.000 2.398 411 N HA 0.017 4.760 4.740 0.005 0.000 0.188 411 N C -0.407 175.053 175.510 -0.084 0.000 1.122 411 N CA 0.536 53.495 53.050 -0.151 0.000 0.866 411 N CB 0.524 38.933 38.487 -0.130 0.000 0.970 411 N HN 0.134 nan 8.380 nan 0.000 0.462 412 A N 1.066 123.889 122.820 0.005 0.000 2.545 412 A HA 0.179 4.502 4.320 0.005 0.000 0.297 412 A C 1.393 178.980 177.584 0.005 0.000 1.340 412 A CA -0.221 51.840 52.037 0.040 0.000 1.016 412 A CB -0.162 18.940 19.000 0.170 0.000 1.122 412 A HN 0.272 nan 8.150 nan 0.000 0.537 413 S N 2.760 118.422 115.700 -0.063 0.000 2.453 413 S HA -0.112 4.360 4.470 0.005 0.000 0.231 413 S C 1.351 175.930 174.600 -0.033 0.000 1.005 413 S CA 0.726 58.895 58.200 -0.052 0.000 0.949 413 S CB -0.179 62.956 63.200 -0.109 0.000 0.774 413 S HN 0.754 nan 8.310 nan 0.000 0.510 414 R N 0.022 120.469 120.500 -0.088 0.000 2.320 414 R HA 0.262 4.605 4.340 0.005 0.000 0.211 414 R C 0.019 176.350 176.300 0.051 0.000 0.931 414 R CA -0.007 56.063 56.100 -0.051 0.000 1.071 414 R CB -0.329 29.757 30.300 -0.356 0.000 1.025 414 R HN 0.435 nan 8.270 nan 0.000 0.495 415 C N 0.224 119.541 119.300 0.029 0.000 2.281 415 C HA 0.278 4.741 4.460 0.005 0.000 0.323 415 C C 1.733 176.706 174.990 -0.028 0.000 1.270 415 C CA -0.738 58.321 59.018 0.069 0.000 1.559 415 C CB 0.846 28.702 27.740 0.193 0.000 2.239 415 C HN 0.287 nan 8.230 nan 0.000 0.488 416 V N 5.823 125.667 119.914 -0.117 0.000 3.461 416 V HA 0.192 4.315 4.120 0.005 0.000 0.267 416 V C 1.849 177.976 176.094 0.054 0.000 1.186 416 V CA 2.229 64.357 62.300 -0.286 0.000 1.154 416 V CB -0.071 31.597 31.823 -0.258 0.000 0.802 416 V HN 1.091 nan 8.190 nan 0.000 0.474 417 G N -0.772 108.095 108.800 0.111 0.000 3.141 417 G HA2 -0.015 3.948 3.960 0.005 0.000 0.218 417 G HA3 -0.015 3.948 3.960 0.005 0.000 0.218 417 G C 1.365 176.309 174.900 0.073 0.000 1.170 417 G CA -0.255 44.918 45.100 0.123 0.000 0.769 417 G HN 0.436 nan 8.290 nan 0.000 0.546 418 R N -0.175 120.332 120.500 0.012 0.000 2.341 418 R HA 0.095 4.438 4.340 0.005 0.000 0.213 418 R C 2.066 177.859 176.300 -0.846 0.000 1.082 418 R CA 0.220 56.059 56.100 -0.435 0.000 1.017 418 R CB -0.227 29.954 30.300 -0.197 0.000 0.860 418 R HN 0.449 nan 8.270 nan 0.000 0.473 419 I N 1.023 121.194 120.570 -0.665 0.000 2.454 419 I HA -0.276 3.897 4.170 0.005 0.000 0.254 419 I C 1.383 177.286 176.117 -0.355 0.000 1.156 419 I CA 1.374 62.358 61.300 -0.526 0.000 1.433 419 I CB 0.145 38.069 38.000 -0.125 0.000 1.082 419 I HN 0.189 nan 8.210 nan 0.000 0.432 420 Q N 0.665 120.240 119.800 -0.374 0.000 2.482 420 Q HA -0.144 4.199 4.340 0.005 0.000 0.209 420 Q C 1.684 177.216 176.000 -0.780 0.000 0.961 420 Q CA 0.717 56.306 55.803 -0.356 0.000 0.945 420 Q CB -0.385 28.323 28.738 -0.049 0.000 1.012 420 Q HN 0.813 nan 8.270 nan 0.000 0.515 421 W N 1.337 121.863 121.300 -1.290 0.000 2.313 421 W HA -0.234 4.428 4.660 0.005 0.000 0.293 421 W C 1.340 177.524 176.519 -0.558 0.000 1.216 421 W CA 1.571 58.019 57.345 -1.496 0.000 1.223 421 W CB -1.209 27.566 29.460 -1.142 0.000 1.138 421 W HN 0.193 nan 8.180 nan 0.000 0.535 422 S N 0.771 115.673 115.700 -1.331 0.000 2.527 422 S HA 0.039 4.512 4.470 0.005 0.000 0.222 422 S C 0.602 174.911 174.600 -0.486 0.000 0.985 422 S CA 0.234 57.680 58.200 -1.257 0.000 0.921 422 S CB -0.334 61.968 63.200 -1.496 0.000 0.772 422 S HN 0.186 nan 8.310 nan 0.000 0.529 423 K N 1.468 121.699 120.400 -0.281 0.000 2.356 423 K HA 0.561 4.884 4.320 0.005 0.000 0.243 423 K C -1.369 175.303 176.600 0.119 0.000 1.072 423 K CA -0.310 55.939 56.287 -0.062 0.000 1.014 423 K CB 1.221 33.712 32.500 -0.016 0.000 1.523 423 K HN 0.249 nan 8.250 nan 0.000 0.455 424 L N 1.613 122.898 121.223 0.104 0.000 2.470 424 L HA 0.367 4.709 4.340 0.005 0.000 0.268 424 L C -1.529 175.334 176.870 -0.012 0.000 0.964 424 L CA -0.570 54.372 54.840 0.170 0.000 0.839 424 L CB 2.039 44.283 42.059 0.309 0.000 1.276 424 L HN 0.309 nan 8.230 nan 0.000 0.403 425 Q N 3.008 122.748 119.800 -0.100 0.000 2.294 425 Q HA 0.555 4.898 4.340 0.005 0.000 0.257 425 Q C -1.468 174.214 176.000 -0.529 0.000 0.955 425 Q CA -0.086 55.490 55.803 -0.377 0.000 0.936 425 Q CB 1.256 29.696 28.738 -0.496 0.000 1.188 425 Q HN 0.539 nan 8.270 nan 0.000 0.420 426 V N 6.143 125.749 119.914 -0.513 0.000 2.370 426 V HA 0.420 4.542 4.120 0.005 0.000 0.279 426 V C -0.611 175.154 176.094 -0.548 0.000 1.029 426 V CA -0.518 61.535 62.300 -0.413 0.000 0.870 426 V CB 0.371 32.059 31.823 -0.224 0.000 0.984 426 V HN 0.617 nan 8.190 nan 0.000 0.451 427 F N 2.635 122.447 119.950 -0.229 0.000 2.415 427 F HA 0.407 4.937 4.527 0.005 0.000 0.348 427 F C 0.450 176.081 175.800 -0.281 0.000 1.119 427 F CA -0.825 57.042 58.000 -0.222 0.000 1.069 427 F CB 1.178 40.062 39.000 -0.193 0.000 1.124 427 F HN 0.407 nan 8.300 nan 0.000 0.472 428 D N 2.995 123.351 120.400 -0.073 0.000 2.396 428 D HA 0.371 5.014 4.640 0.005 0.000 0.225 428 D C -0.039 176.062 176.300 -0.332 0.000 1.121 428 D CA -0.084 53.794 54.000 -0.203 0.000 0.853 428 D CB 1.306 42.037 40.800 -0.116 0.000 1.043 428 D HN 0.626 nan 8.370 nan 0.000 0.500 429 A N 4.628 127.057 122.820 -0.652 0.000 2.708 429 A HA 0.162 4.484 4.320 0.005 0.000 0.293 429 A C 1.522 178.811 177.584 -0.492 0.000 1.303 429 A CA -0.405 51.013 52.037 -1.032 0.000 0.949 429 A CB -0.093 17.749 19.000 -1.930 0.000 1.121 429 A HN 0.555 nan 8.150 nan 0.000 0.542 430 R N 0.430 120.765 120.500 -0.275 0.000 2.316 430 R HA -0.075 4.268 4.340 0.005 0.000 0.202 430 R C 0.625 176.885 176.300 -0.068 0.000 1.029 430 R CA 1.149 57.161 56.100 -0.147 0.000 1.018 430 R CB 0.007 30.264 30.300 -0.071 0.000 0.888 430 R HN 0.661 nan 8.270 nan 0.000 0.471 431 D N -0.564 119.830 120.400 -0.010 0.000 2.340 431 D HA -0.066 4.577 4.640 0.005 0.000 0.220 431 D C 0.390 176.781 176.300 0.152 0.000 1.039 431 D CA -0.203 53.846 54.000 0.080 0.000 0.866 431 D CB -0.455 40.414 40.800 0.116 0.000 0.913 431 D HN 0.006 nan 8.370 nan 0.000 0.523 432 C N 1.438 120.829 119.300 0.152 0.000 2.653 432 C HA 0.412 4.875 4.460 0.005 0.000 0.421 432 C C 1.876 177.071 174.990 0.342 0.000 1.334 432 C CA 0.760 59.964 59.018 0.311 0.000 1.885 432 C CB -0.105 27.885 27.740 0.416 0.000 2.645 432 C HN 0.570 nan 8.230 nan 0.000 0.601 433 T N 0.532 115.314 114.554 0.380 0.000 2.958 433 T HA 0.271 4.623 4.350 0.005 0.000 0.256 433 T C 0.370 175.247 174.700 0.295 0.000 0.983 433 T CA 0.629 62.960 62.100 0.385 0.000 0.924 433 T CB -0.086 68.925 68.868 0.238 0.000 1.136 433 T HN 0.904 nan 8.240 nan 0.000 0.506 434 T N -1.995 112.719 114.554 0.268 0.000 2.865 434 T HA 0.804 5.157 4.350 0.005 0.000 0.294 434 T C 1.349 176.142 174.700 0.154 0.000 1.119 434 T CA -0.209 61.993 62.100 0.169 0.000 1.007 434 T CB 1.417 70.398 68.868 0.188 0.000 1.225 434 T HN 0.072 nan 8.240 nan 0.000 0.515 435 A N 0.140 123.031 122.820 0.119 0.000 1.898 435 A HA -0.009 4.314 4.320 0.005 0.000 0.216 435 A C 2.001 179.546 177.584 -0.065 0.000 1.181 435 A CA 1.880 53.957 52.037 0.066 0.000 0.620 435 A CB -1.563 17.555 19.000 0.197 0.000 0.819 435 A HN 1.012 nan 8.150 nan 0.000 0.442 436 H N -0.672 118.447 119.070 0.082 0.000 2.352 436 H HA -0.047 4.511 4.556 0.005 0.000 0.299 436 H C 2.356 177.683 175.328 -0.003 0.000 1.097 436 H CA 1.632 57.669 56.048 -0.018 0.000 1.311 436 H CB -0.280 29.577 29.762 0.158 0.000 1.377 436 H HN 0.496 nan 8.280 nan 0.000 0.504 437 G N -0.024 108.901 108.800 0.208 0.000 2.442 437 G HA2 -0.282 3.681 3.960 0.005 0.000 0.219 437 G HA3 -0.282 3.681 3.960 0.005 0.000 0.219 437 G C 1.605 176.667 174.900 0.271 0.000 1.141 437 G CA 1.095 46.329 45.100 0.224 0.000 0.763 437 G HN 0.298 nan 8.290 nan 0.000 0.554 438 M N -0.599 119.085 119.600 0.141 0.000 2.067 438 M HA 0.068 4.551 4.480 0.005 0.000 0.260 438 M C 2.319 178.649 176.300 0.050 0.000 1.069 438 M CA 1.296 56.621 55.300 0.042 0.000 1.117 438 M CB -0.466 31.959 32.600 -0.290 0.000 1.334 438 M HN 0.277 nan 8.290 nan 0.000 0.407 439 F N 1.384 121.104 119.950 -0.382 0.000 2.120 439 F HA -0.336 4.193 4.527 0.005 0.000 0.300 439 F C 2.081 177.771 175.800 -0.183 0.000 1.095 439 F CA 2.130 59.855 58.000 -0.458 0.000 1.249 439 F CB -0.260 38.097 39.000 -1.072 0.000 0.995 439 F HN 0.192 nan 8.300 nan 0.000 0.480 440 N N -0.649 117.912 118.700 -0.233 0.000 2.084 440 N HA -0.245 4.498 4.740 0.005 0.000 0.190 440 N C 1.799 177.150 175.510 -0.264 0.000 1.030 440 N CA 1.912 54.774 53.050 -0.314 0.000 0.849 440 N CB -0.669 37.709 38.487 -0.181 0.000 1.012 440 N HN 0.465 nan 8.380 nan 0.000 0.423 441 Y N 0.263 120.527 120.300 -0.059 0.000 2.207 441 Y HA -0.077 4.476 4.550 0.005 0.000 0.287 441 Y C 2.081 177.946 175.900 -0.058 0.000 1.156 441 Y CA 1.089 59.175 58.100 -0.025 0.000 1.182 441 Y CB -0.052 38.510 38.460 0.171 0.000 0.979 441 Y HN 0.148 nan 8.280 nan 0.000 0.521 442 I N -1.800 118.835 120.570 0.108 0.000 2.286 442 I HA -0.316 3.857 4.170 0.005 0.000 0.245 442 I C 2.308 178.360 176.117 -0.108 0.000 1.104 442 I CA 0.641 61.956 61.300 0.024 0.000 1.397 442 I CB -0.422 37.586 38.000 0.014 0.000 1.072 442 I HN 0.294 nan 8.210 nan 0.000 0.417 443 C N 1.003 120.126 119.300 -0.295 0.000 2.413 443 C HA -0.175 4.288 4.460 0.005 0.000 0.276 443 C C 2.618 177.504 174.990 -0.173 0.000 1.236 443 C CA 1.084 59.914 59.018 -0.314 0.000 1.735 443 C CB -1.390 26.019 27.740 -0.552 0.000 2.031 443 C HN 0.554 nan 8.230 nan 0.000 0.474 444 N N -0.389 118.195 118.700 -0.193 0.000 2.223 444 N HA -0.133 4.610 4.740 0.005 0.000 0.185 444 N C 1.423 176.838 175.510 -0.157 0.000 1.016 444 N CA 1.329 54.264 53.050 -0.191 0.000 0.863 444 N CB -0.824 37.481 38.487 -0.303 0.000 0.983 444 N HN 0.779 nan 8.380 nan 0.000 0.429 445 H N 0.204 119.134 119.070 -0.233 0.000 2.326 445 H HA 0.010 4.569 4.556 0.005 0.000 0.301 445 H C 1.803 177.151 175.328 0.034 0.000 1.081 445 H CA 1.301 57.277 56.048 -0.121 0.000 1.334 445 H CB 0.152 29.891 29.762 -0.039 0.000 1.385 445 H HN -0.108 nan 8.280 nan 0.000 0.504 446 V N 0.921 120.958 119.914 0.204 0.000 2.407 446 V HA -0.235 3.888 4.120 0.005 0.000 0.248 446 V C 2.465 178.632 176.094 0.122 0.000 1.055 446 V CA 2.224 64.608 62.300 0.141 0.000 1.049 446 V CB -0.452 31.380 31.823 0.015 0.000 0.662 446 V HN 0.410 nan 8.190 nan 0.000 0.455 447 K N -0.974 119.472 120.400 0.077 0.000 2.076 447 K HA -0.179 4.144 4.320 0.005 0.000 0.204 447 K C 2.259 178.912 176.600 0.090 0.000 1.051 447 K CA 1.421 57.740 56.287 0.054 0.000 0.949 447 K CB -0.299 32.209 32.500 0.014 0.000 0.726 447 K HN 0.516 nan 8.250 nan 0.000 0.443 448 Y N 0.619 120.929 120.300 0.016 0.000 2.181 448 Y HA -0.184 4.368 4.550 0.005 0.000 0.288 448 Y C 1.883 177.849 175.900 0.111 0.000 1.146 448 Y CA 1.769 59.909 58.100 0.067 0.000 1.164 448 Y CB -0.221 38.302 38.460 0.106 0.000 0.982 448 Y HN 0.139 nan 8.280 nan 0.000 0.515 449 A N -0.744 122.237 122.820 0.269 0.000 1.929 449 A HA -0.093 4.229 4.320 0.005 0.000 0.216 449 A C 2.161 179.806 177.584 0.101 0.000 1.176 449 A CA 1.874 54.039 52.037 0.214 0.000 0.628 449 A CB -1.179 18.025 19.000 0.340 0.000 0.816 449 A HN 0.504 nan 8.150 nan 0.000 0.444 450 T N -0.041 114.568 114.554 0.093 0.000 2.674 450 T HA -0.127 4.225 4.350 0.005 0.000 0.265 450 T C 1.119 175.817 174.700 -0.004 0.000 1.039 450 T CA 1.402 63.539 62.100 0.062 0.000 1.150 450 T CB -0.413 68.492 68.868 0.062 0.000 0.864 450 T HN 0.632 nan 8.240 nan 0.000 0.427 451 N N 1.046 119.713 118.700 -0.054 0.000 2.727 451 N HA -0.220 4.523 4.740 0.005 0.000 0.249 451 N C -0.397 175.079 175.510 -0.058 0.000 1.048 451 N CA 0.741 53.733 53.050 -0.097 0.000 0.714 451 N CB -1.601 36.786 38.487 -0.165 0.000 0.959 451 N HN 0.592 nan 8.380 nan 0.000 0.544 452 K N -2.294 118.086 120.400 -0.034 0.000 2.975 452 K HA -0.228 4.095 4.320 0.005 0.000 0.257 452 K C 1.070 177.648 176.600 -0.036 0.000 1.005 452 K CA 1.065 57.334 56.287 -0.030 0.000 0.738 452 K CB -1.710 30.771 32.500 -0.032 0.000 1.236 452 K HN 0.917 nan 8.250 nan 0.000 0.483 453 G N 0.313 109.097 108.800 -0.027 0.000 2.238 453 G HA2 -0.321 3.642 3.960 0.005 0.000 0.217 453 G HA3 -0.321 3.642 3.960 0.005 0.000 0.217 453 G C -0.130 174.744 174.900 -0.044 0.000 0.996 453 G CA 0.059 45.141 45.100 -0.029 0.000 0.632 453 G HN 0.498 nan 8.290 nan 0.000 0.503 454 N N 1.134 119.796 118.700 -0.063 0.000 3.034 454 N HA 0.451 5.193 4.740 0.005 0.000 0.265 454 N C 0.203 175.660 175.510 -0.089 0.000 1.166 454 N CA -0.674 52.316 53.050 -0.100 0.000 1.081 454 N CB -0.055 38.376 38.487 -0.093 0.000 1.378 454 N HN 0.142 nan 8.380 nan 0.000 0.520 455 L N 2.367 123.548 121.223 -0.070 0.000 2.483 455 L HA 0.187 4.530 4.340 0.005 0.000 0.276 455 L C 0.566 177.532 176.870 0.159 0.000 1.213 455 L CA 0.737 55.625 54.840 0.080 0.000 0.843 455 L CB 0.545 42.752 42.059 0.247 0.000 1.107 455 L HN 0.423 nan 8.230 nan 0.000 0.487 456 R N 0.687 121.316 120.500 0.215 0.000 2.628 456 R HA 0.476 4.819 4.340 0.005 0.000 0.288 456 R C -0.666 175.829 176.300 0.325 0.000 0.980 456 R CA -0.709 55.553 56.100 0.271 0.000 0.891 456 R CB 1.787 32.117 30.300 0.051 0.000 1.188 456 R HN 0.720 nan 8.270 nan 0.000 0.450 457 S N 1.311 117.204 115.700 0.322 0.000 2.564 457 S HA 0.694 5.167 4.470 0.005 0.000 0.278 457 S C -0.067 174.599 174.600 0.111 0.000 1.333 457 S CA -0.445 57.833 58.200 0.131 0.000 1.048 457 S CB 1.524 64.720 63.200 -0.006 0.000 0.900 457 S HN 0.742 nan 8.310 nan 0.000 0.505 458 A N 2.576 125.411 122.820 0.025 0.000 2.612 458 A HA 0.786 5.109 4.320 0.005 0.000 0.293 458 A C -1.165 176.393 177.584 -0.044 0.000 1.075 458 A CA -0.841 51.141 52.037 -0.091 0.000 0.680 458 A CB 1.169 20.075 19.000 -0.157 0.000 1.279 458 A HN 1.192 nan 8.150 nan 0.000 0.411 459 I N 0.307 120.847 120.570 -0.050 0.000 2.769 459 I HA 0.704 4.877 4.170 0.005 0.000 0.298 459 I C -1.085 175.117 176.117 0.141 0.000 1.128 459 I CA -0.260 61.141 61.300 0.168 0.000 1.031 459 I CB 2.487 40.548 38.000 0.101 0.000 1.235 459 I HN 0.622 nan 8.210 nan 0.000 0.423 460 T N 7.422 122.106 114.554 0.217 0.000 2.792 460 T HA 0.586 4.938 4.350 0.005 0.000 0.280 460 T C -0.503 174.007 174.700 -0.317 0.000 0.990 460 T CA -0.243 61.837 62.100 -0.033 0.000 0.960 460 T CB 1.094 69.978 68.868 0.027 0.000 0.939 460 T HN 0.307 nan 8.240 nan 0.000 0.439 461 I N 3.821 124.093 120.570 -0.497 0.000 2.382 461 I HA 0.414 4.587 4.170 0.005 0.000 0.285 461 I C -0.539 175.222 176.117 -0.593 0.000 1.007 461 I CA -0.701 60.327 61.300 -0.454 0.000 1.142 461 I CB 0.786 38.516 38.000 -0.452 0.000 1.289 461 I HN 0.457 nan 8.210 nan 0.000 0.453 462 F N 6.526 126.395 119.950 -0.134 0.000 2.375 462 F HA 0.416 4.946 4.527 0.005 0.000 0.313 462 F C -1.857 173.814 175.800 -0.216 0.000 1.176 462 F CA -2.324 55.517 58.000 -0.264 0.000 1.142 462 F CB -0.175 38.698 39.000 -0.212 0.000 1.275 462 F HN 0.227 nan 8.300 nan 0.000 0.544 463 P HA -0.014 nan 4.420 nan 0.000 0.264 463 P C -0.912 176.333 177.300 -0.092 0.000 1.183 463 P CA -0.175 62.773 63.100 -0.254 0.000 0.763 463 P CB 0.192 31.580 31.700 -0.520 0.000 0.807 464 Q N 3.249 122.948 119.800 -0.169 0.000 2.479 464 Q HA 0.032 4.375 4.340 0.005 0.000 0.267 464 Q C 0.173 176.047 176.000 -0.211 0.000 1.071 464 Q CA -0.344 55.141 55.803 -0.531 0.000 0.935 464 Q CB 0.631 28.799 28.738 -0.950 0.000 1.295 464 Q HN 0.340 nan 8.270 nan 0.000 0.476 465 R N 0.493 120.875 120.500 -0.196 0.000 2.679 465 R HA 0.016 4.358 4.340 0.005 0.000 0.268 465 R C 0.187 176.441 176.300 -0.076 0.000 1.044 465 R CA 1.053 57.116 56.100 -0.062 0.000 1.105 465 R CB 0.547 30.805 30.300 -0.070 0.000 0.989 465 R HN 0.975 nan 8.270 nan 0.000 0.447 466 T N -0.887 113.662 114.554 -0.008 0.000 3.409 466 T HA 0.026 4.379 4.350 0.005 0.000 0.188 466 T C 0.740 175.435 174.700 -0.008 0.000 0.929 466 T CA 0.166 62.251 62.100 -0.024 0.000 1.184 466 T CB -0.289 68.562 68.868 -0.029 0.000 1.570 466 T HN 0.709 nan 8.240 nan 0.000 0.367 467 D N 1.061 121.470 120.400 0.016 0.000 2.342 467 D HA 0.317 4.960 4.640 0.005 0.000 0.221 467 D C 1.544 177.880 176.300 0.059 0.000 1.101 467 D CA 0.412 54.432 54.000 0.033 0.000 0.837 467 D CB -0.469 40.352 40.800 0.034 0.000 0.938 467 D HN 0.948 nan 8.370 nan 0.000 0.508 468 G N 0.814 109.654 108.800 0.067 0.000 2.168 468 G HA2 -0.389 3.574 3.960 0.005 0.000 0.263 468 G HA3 -0.389 3.574 3.960 0.005 0.000 0.263 468 G C 0.943 175.883 174.900 0.067 0.000 0.977 468 G CA 0.595 45.728 45.100 0.055 0.000 0.659 468 G HN 0.477 nan 8.290 nan 0.000 0.533 469 K N -0.934 119.545 120.400 0.130 0.000 2.374 469 K HA 0.266 4.588 4.320 0.005 0.000 0.202 469 K C 0.712 177.311 176.600 -0.002 0.000 1.040 469 K CA 0.085 56.425 56.287 0.089 0.000 1.085 469 K CB 0.402 32.977 32.500 0.126 0.000 0.873 469 K HN 0.471 nan 8.250 nan 0.000 0.539 470 H N 0.015 119.096 119.070 0.018 0.000 2.575 470 H HA 0.170 4.729 4.556 0.005 0.000 0.256 470 H C -1.049 174.294 175.328 0.024 0.000 1.162 470 H CA -0.795 55.260 56.048 0.012 0.000 0.969 470 H CB 0.256 30.041 29.762 0.040 0.000 1.796 470 H HN -0.001 nan 8.280 nan 0.000 0.607 471 D N 0.423 120.882 120.400 0.099 0.000 2.455 471 D HA -0.006 4.636 4.640 0.005 0.000 0.241 471 D C -0.029 176.313 176.300 0.070 0.000 1.138 471 D CA 0.445 54.527 54.000 0.137 0.000 0.877 471 D CB 0.444 41.300 40.800 0.092 0.000 1.187 471 D HN 0.094 nan 8.370 nan 0.000 0.451 472 F N 2.420 122.404 119.950 0.057 0.000 2.396 472 F HA 0.367 4.896 4.527 0.005 0.000 0.343 472 F C 1.051 176.878 175.800 0.046 0.000 1.104 472 F CA -0.131 57.887 58.000 0.029 0.000 1.161 472 F CB 0.717 39.739 39.000 0.036 0.000 1.146 472 F HN -0.127 nan 8.300 nan 0.000 0.522 473 R N 1.718 122.321 120.500 0.172 0.000 2.698 473 R HA 0.505 4.847 4.340 0.005 0.000 0.275 473 R C -1.701 174.722 176.300 0.204 0.000 1.001 473 R CA -0.994 55.211 56.100 0.176 0.000 0.896 473 R CB 1.892 32.280 30.300 0.147 0.000 1.218 473 R HN 0.344 nan 8.270 nan 0.000 0.462 474 V N 2.891 122.910 119.914 0.176 0.000 2.348 474 V HA 0.133 4.256 4.120 0.005 0.000 0.270 474 V C 0.456 176.718 176.094 0.280 0.000 1.037 474 V CA -0.431 61.979 62.300 0.184 0.000 0.872 474 V CB 0.978 32.852 31.823 0.085 0.000 1.002 474 V HN 0.721 nan 8.190 nan 0.000 0.464 475 W N 2.302 123.653 121.300 0.085 0.000 2.425 475 W HA -0.006 4.657 4.660 0.005 0.000 0.277 475 W C 1.089 177.621 176.519 0.023 0.000 1.231 475 W CA -0.315 57.165 57.345 0.225 0.000 1.248 475 W CB -0.776 28.967 29.460 0.471 0.000 1.117 475 W HN 0.534 nan 8.180 nan 0.000 0.568 476 N N 0.167 118.835 118.700 -0.053 0.000 2.395 476 N HA -0.016 4.726 4.740 0.005 0.000 0.246 476 N C 1.286 176.595 175.510 -0.336 0.000 1.246 476 N CA 1.010 53.687 53.050 -0.623 0.000 0.879 476 N CB 0.534 38.780 38.487 -0.402 0.000 1.098 476 N HN -0.077 nan 8.380 nan 0.000 0.444 477 S N 0.448 115.929 115.700 -0.365 0.000 2.458 477 S HA 0.013 4.486 4.470 0.005 0.000 0.223 477 S C 0.278 174.770 174.600 -0.180 0.000 1.019 477 S CA 0.396 58.489 58.200 -0.177 0.000 0.937 477 S CB 0.061 63.212 63.200 -0.081 0.000 0.788 477 S HN 0.640 nan 8.310 nan 0.000 0.511 478 Q N -0.341 119.331 119.800 -0.214 0.000 2.433 478 Q HA 0.546 4.889 4.340 0.005 0.000 0.279 478 Q C 0.236 176.085 176.000 -0.253 0.000 1.105 478 Q CA -0.576 55.099 55.803 -0.214 0.000 0.815 478 Q CB 1.963 30.619 28.738 -0.137 0.000 1.403 478 Q HN 0.101 nan 8.270 nan 0.000 0.435 479 L N 0.340 121.413 121.223 -0.250 0.000 2.093 479 L HA 0.051 4.394 4.340 0.005 0.000 0.208 479 L C 0.566 177.276 176.870 -0.268 0.000 1.085 479 L CA 1.176 55.883 54.840 -0.223 0.000 0.755 479 L CB -0.056 41.875 42.059 -0.213 0.000 0.904 479 L HN 0.479 nan 8.230 nan 0.000 0.435 480 I N -0.016 120.319 120.570 -0.392 0.000 2.410 480 I HA 0.379 4.552 4.170 0.005 0.000 0.286 480 I C -0.198 175.314 176.117 -1.008 0.000 1.009 480 I CA -0.273 60.641 61.300 -0.644 0.000 1.111 480 I CB 1.619 39.193 38.000 -0.709 0.000 1.262 480 I HN 0.075 nan 8.210 nan 0.000 0.443 481 R N 4.358 124.405 120.500 -0.756 0.000 2.710 481 R HA 0.506 4.849 4.340 0.005 0.000 0.270 481 R C -1.794 174.295 176.300 -0.352 0.000 1.021 481 R CA -0.833 54.911 56.100 -0.594 0.000 0.889 481 R CB 2.488 32.643 30.300 -0.241 0.000 1.243 481 R HN 0.405 nan 8.270 nan 0.000 0.464 482 Y N 0.481 120.790 120.300 0.016 0.000 2.334 482 Y HA 0.476 5.029 4.550 0.005 0.000 0.328 482 Y C 0.721 176.693 175.900 0.121 0.000 1.130 482 Y CA -0.915 57.262 58.100 0.129 0.000 1.163 482 Y CB 1.831 40.469 38.460 0.297 0.000 1.207 482 Y HN 0.644 nan 8.280 nan 0.000 0.471 483 A N 1.863 124.860 122.820 0.295 0.000 2.531 483 A HA 0.416 4.739 4.320 0.005 0.000 0.236 483 A C 0.528 178.061 177.584 -0.085 0.000 1.062 483 A CA 0.455 52.511 52.037 0.032 0.000 0.760 483 A CB -0.352 18.632 19.000 -0.026 0.000 0.995 483 A HN 0.891 nan 8.150 nan 0.000 0.501 484 G N 0.386 109.052 108.800 -0.225 0.000 2.470 484 G HA2 0.575 4.538 3.960 0.005 0.000 0.320 484 G HA3 0.575 4.538 3.960 0.005 0.000 0.320 484 G C -1.232 173.483 174.900 -0.308 0.000 1.245 484 G CA -0.327 44.661 45.100 -0.187 0.000 0.935 484 G HN 0.561 nan 8.290 nan 0.000 0.476 485 Y N 0.970 121.288 120.300 0.030 0.000 2.338 485 Y HA 0.444 4.997 4.550 0.005 0.000 0.333 485 Y C 0.371 176.269 175.900 -0.004 0.000 0.968 485 Y CA -1.078 57.032 58.100 0.016 0.000 1.123 485 Y CB 2.501 40.965 38.460 0.006 0.000 1.165 485 Y HN 0.403 nan 8.280 nan 0.000 0.452 486 K N 3.731 124.206 120.400 0.126 0.000 2.312 486 K HA 0.206 4.529 4.320 0.005 0.000 0.287 486 K C -0.296 176.342 176.600 0.063 0.000 1.062 486 K CA -0.249 56.079 56.287 0.068 0.000 0.934 486 K CB 0.476 32.999 32.500 0.039 0.000 1.027 486 K HN 0.542 nan 8.250 nan 0.000 0.478 487 Q N 4.355 124.180 119.800 0.041 0.000 2.256 487 Q HA 0.179 4.522 4.340 0.005 0.000 0.232 487 Q C -1.651 174.354 176.000 0.009 0.000 0.965 487 Q CA -1.894 53.920 55.803 0.018 0.000 0.908 487 Q CB 0.203 28.943 28.738 0.004 0.000 1.209 487 Q HN 0.433 nan 8.270 nan 0.000 0.489 488 P HA -0.185 nan 4.420 nan 0.000 0.218 488 P C 0.572 177.870 177.300 -0.003 0.000 1.148 488 P CA 1.579 64.677 63.100 -0.004 0.000 0.822 488 P CB 0.070 31.763 31.700 -0.011 0.000 0.784 489 D N -1.936 118.462 120.400 -0.004 0.000 2.363 489 D HA 0.045 4.688 4.640 0.005 0.000 0.226 489 D C 1.441 177.741 176.300 0.001 0.000 1.020 489 D CA 0.917 54.915 54.000 -0.003 0.000 0.892 489 D CB -0.851 39.945 40.800 -0.007 0.000 0.900 489 D HN 0.260 nan 8.370 nan 0.000 0.531 490 G N -0.278 108.524 108.800 0.004 0.000 2.194 490 G HA2 -0.269 3.693 3.960 0.005 0.000 0.236 490 G HA3 -0.269 3.693 3.960 0.005 0.000 0.236 490 G C 0.456 175.362 174.900 0.010 0.000 0.987 490 G CA 0.339 45.444 45.100 0.008 0.000 0.635 490 G HN 0.836 nan 8.290 nan 0.000 0.520 491 S N -0.260 115.445 115.700 0.008 0.000 2.624 491 S HA 0.709 5.182 4.470 0.005 0.000 0.263 491 S C 0.017 174.626 174.600 0.015 0.000 1.287 491 S CA 0.625 58.830 58.200 0.009 0.000 0.990 491 S CB 1.899 65.102 63.200 0.005 0.000 0.950 491 S HN 0.632 nan 8.310 nan 0.000 0.561 492 T N 1.696 116.257 114.554 0.012 0.000 2.824 492 T HA 0.505 4.858 4.350 0.005 0.000 0.282 492 T C -0.962 173.750 174.700 0.021 0.000 0.993 492 T CA -0.534 61.578 62.100 0.019 0.000 0.967 492 T CB 1.136 70.002 68.868 -0.004 0.000 0.960 492 T HN 0.610 nan 8.240 nan 0.000 0.441 493 L N 3.687 124.954 121.223 0.074 0.000 2.265 493 L HA 0.733 5.075 4.340 0.005 0.000 0.289 493 L C 0.582 177.537 176.870 0.141 0.000 1.033 493 L CA 1.051 55.943 54.840 0.085 0.000 0.814 493 L CB -0.266 41.838 42.059 0.075 0.000 1.203 493 L HN 0.981 nan 8.230 nan 0.000 0.423 494 G N 3.983 112.786 108.800 0.005 0.000 2.464 494 G HA2 -0.191 3.772 3.960 0.005 0.000 0.216 494 G HA3 -0.191 3.772 3.960 0.005 0.000 0.216 494 G C -0.936 173.734 174.900 -0.384 0.000 1.186 494 G CA -0.064 45.016 45.100 -0.034 0.000 1.010 494 G HN 0.748 nan 8.290 nan 0.000 0.585 495 D N 1.874 122.155 120.400 -0.199 0.000 2.396 495 D HA 0.563 5.206 4.640 0.005 0.000 0.225 495 D C -1.179 175.060 176.300 -0.102 0.000 1.121 495 D CA -1.935 51.909 54.000 -0.260 0.000 0.853 495 D CB 1.489 42.430 40.800 0.236 0.000 1.043 495 D HN -0.016 nan 8.370 nan 0.000 0.500 496 P HA -0.051 nan 4.420 nan 0.000 0.225 496 P C 0.914 178.227 177.300 0.021 0.000 1.148 496 P CA 0.631 63.706 63.100 -0.040 0.000 0.779 496 P CB 0.276 31.952 31.700 -0.040 0.000 0.780 497 A N -0.223 122.632 122.820 0.059 0.000 2.070 497 A HA -0.144 4.179 4.320 0.005 0.000 0.220 497 A C 1.735 179.382 177.584 0.105 0.000 1.159 497 A CA 1.471 53.567 52.037 0.099 0.000 0.656 497 A CB -0.801 18.287 19.000 0.146 0.000 0.800 497 A HN 0.163 nan 8.150 nan 0.000 0.453 498 N N -0.791 117.966 118.700 0.096 0.000 2.187 498 N HA 0.123 4.865 4.740 0.005 0.000 0.212 498 N C 1.186 176.739 175.510 0.071 0.000 1.152 498 N CA 0.286 53.404 53.050 0.113 0.000 0.872 498 N CB 0.574 39.140 38.487 0.132 0.000 1.025 498 N HN 0.181 nan 8.380 nan 0.000 0.514 499 V N 1.353 121.281 119.914 0.023 0.000 2.252 499 V HA -0.293 3.830 4.120 0.005 0.000 0.249 499 V C 2.607 178.681 176.094 -0.034 0.000 1.056 499 V CA 1.873 64.161 62.300 -0.020 0.000 1.022 499 V CB -0.393 31.427 31.823 -0.006 0.000 0.641 499 V HN 0.374 nan 8.190 nan 0.000 0.445 500 Q N -1.219 118.571 119.800 -0.016 0.000 2.061 500 Q HA -0.264 4.079 4.340 0.005 0.000 0.204 500 Q C 2.182 178.046 176.000 -0.227 0.000 0.984 500 Q CA 2.429 58.169 55.803 -0.104 0.000 0.846 500 Q CB -0.227 28.472 28.738 -0.064 0.000 0.902 500 Q HN 0.667 nan 8.270 nan 0.000 0.421 501 F N 0.725 120.500 119.950 -0.291 0.000 2.186 501 F HA -0.175 4.354 4.527 0.005 0.000 0.299 501 F C 2.146 177.833 175.800 -0.188 0.000 1.090 501 F CA 1.742 59.554 58.000 -0.314 0.000 1.307 501 F CB -0.378 38.542 39.000 -0.134 0.000 1.019 501 F HN 0.002 nan 8.300 nan 0.000 0.489 502 T N 0.167 114.641 114.554 -0.134 0.000 2.652 502 T HA -0.230 4.123 4.350 0.005 0.000 0.267 502 T C 1.683 176.289 174.700 -0.156 0.000 1.039 502 T CA 1.895 63.897 62.100 -0.163 0.000 1.153 502 T CB -0.392 68.380 68.868 -0.160 0.000 0.863 502 T HN 0.334 nan 8.240 nan 0.000 0.428 503 E N 0.633 120.747 120.200 -0.143 0.000 2.086 503 E HA -0.138 4.215 4.350 0.005 0.000 0.200 503 E C 2.160 178.657 176.600 -0.171 0.000 1.012 503 E CA 1.287 57.617 56.400 -0.117 0.000 0.812 503 E CB -0.391 29.240 29.700 -0.114 0.000 0.743 503 E HN 0.479 nan 8.360 nan 0.000 0.453 504 I N 0.563 120.959 120.570 -0.290 0.000 2.163 504 I HA -0.371 3.801 4.170 0.005 0.000 0.243 504 I C 2.419 178.363 176.117 -0.289 0.000 1.085 504 I CA 0.874 62.000 61.300 -0.290 0.000 1.347 504 I CB -0.450 37.336 38.000 -0.356 0.000 1.044 504 I HN 0.312 nan 8.210 nan 0.000 0.408 505 C N 0.895 119.936 119.300 -0.430 0.000 2.413 505 C HA -0.166 4.297 4.460 0.005 0.000 0.276 505 C C 2.749 177.741 174.990 0.002 0.000 1.236 505 C CA 0.598 59.437 59.018 -0.298 0.000 1.735 505 C CB -0.909 26.569 27.740 -0.438 0.000 2.031 505 C HN 0.434 nan 8.230 nan 0.000 0.474 506 I N 0.282 120.904 120.570 0.086 0.000 2.163 506 I HA -0.300 3.873 4.170 0.005 0.000 0.243 506 I C 2.850 178.965 176.117 -0.003 0.000 1.085 506 I CA 1.644 62.999 61.300 0.093 0.000 1.347 506 I CB -0.695 37.346 38.000 0.069 0.000 1.044 506 I HN 0.474 nan 8.210 nan 0.000 0.408 507 Q N 0.378 120.145 119.800 -0.055 0.000 2.181 507 Q HA -0.244 4.099 4.340 0.005 0.000 0.205 507 Q C 1.924 177.866 176.000 -0.097 0.000 0.980 507 Q CA 1.275 57.026 55.803 -0.087 0.000 0.862 507 Q CB 0.089 28.757 28.738 -0.117 0.000 0.905 507 Q HN 0.470 nan 8.270 nan 0.000 0.429 508 Q N -1.370 118.372 119.800 -0.097 0.000 2.482 508 Q HA 0.037 4.380 4.340 0.005 0.000 0.209 508 Q C 0.987 176.943 176.000 -0.074 0.000 0.961 508 Q CA 0.963 56.704 55.803 -0.103 0.000 0.945 508 Q CB 0.725 29.381 28.738 -0.138 0.000 1.012 508 Q HN 0.591 nan 8.270 nan 0.000 0.515 509 G N -0.433 108.347 108.800 -0.034 0.000 2.184 509 G HA2 -0.211 3.751 3.960 0.005 0.000 0.206 509 G HA3 -0.211 3.751 3.960 0.005 0.000 0.206 509 G C -0.485 174.446 174.900 0.051 0.000 0.995 509 G CA -0.215 44.875 45.100 -0.017 0.000 0.651 509 G HN 0.289 nan 8.290 nan 0.000 0.511 510 W N 3.337 124.568 121.300 -0.115 0.000 2.251 510 W HA 0.596 5.258 4.660 0.005 0.000 0.327 510 W C 0.156 176.645 176.519 -0.049 0.000 1.361 510 W CA -0.738 56.555 57.345 -0.087 0.000 1.234 510 W CB 0.675 30.080 29.460 -0.092 0.000 1.212 510 W HN -0.073 nan 8.180 nan 0.000 0.557 511 K N 6.364 126.535 120.400 -0.381 0.000 2.263 511 K HA 0.417 4.740 4.320 0.005 0.000 0.282 511 K C -0.162 175.853 176.600 -0.976 0.000 1.089 511 K CA -0.282 55.714 56.287 -0.484 0.000 0.907 511 K CB 0.573 32.910 32.500 -0.272 0.000 1.148 511 K HN 0.495 nan 8.250 nan 0.000 0.470 512 A N 5.020 127.292 122.820 -0.914 0.000 2.362 512 A HA 0.349 4.671 4.320 0.005 0.000 0.276 512 A C -1.369 175.889 177.584 -0.544 0.000 1.153 512 A CA -1.112 50.286 52.037 -1.066 0.000 0.813 512 A CB 0.296 19.009 19.000 -0.477 0.000 1.081 512 A HN 0.369 nan 8.150 nan 0.000 0.507 513 P HA -0.111 nan 4.420 nan 0.000 0.218 513 P C -0.180 176.968 177.300 -0.252 0.000 1.149 513 P CA 0.597 63.573 63.100 -0.207 0.000 0.817 513 P CB -0.019 31.651 31.700 -0.049 0.000 0.785 514 R N -1.503 118.769 120.500 -0.379 0.000 3.209 514 R HA -0.089 4.254 4.340 0.005 0.000 0.252 514 R C 0.594 176.650 176.300 -0.406 0.000 0.958 514 R CA 0.235 55.809 56.100 -0.878 0.000 0.651 514 R CB -2.731 27.046 30.300 -0.872 0.000 1.142 514 R HN 0.343 nan 8.270 nan 0.000 0.441 515 G N -0.463 108.275 108.800 -0.104 0.000 2.820 515 G HA2 0.398 4.361 3.960 0.005 0.000 0.291 515 G HA3 0.398 4.361 3.960 0.005 0.000 0.291 515 G C 0.415 175.335 174.900 0.034 0.000 1.323 515 G CA -0.835 44.251 45.100 -0.022 0.000 1.055 515 G HN 0.172 nan 8.290 nan 0.000 0.520 516 R N -1.347 119.106 120.500 -0.079 0.000 2.189 516 R HA 0.063 4.406 4.340 0.005 0.000 0.218 516 R C -0.110 175.755 176.300 -0.725 0.000 1.074 516 R CA 0.839 56.731 56.100 -0.347 0.000 0.991 516 R CB -0.119 29.890 30.300 -0.486 0.000 0.883 516 R HN 0.407 nan 8.270 nan 0.000 0.457 517 F N 0.644 120.581 119.950 -0.021 0.000 2.593 517 F HA 0.239 4.768 4.527 0.004 0.000 0.336 517 F C -0.921 174.866 175.800 -0.022 0.000 1.491 517 F CA -1.076 56.679 58.000 -0.409 0.000 1.114 517 F CB 0.842 39.405 39.000 -0.728 0.000 1.468 517 F HN -0.316 nan 8.300 nan 0.000 0.579 518 D N 1.765 122.380 120.400 0.359 0.000 2.313 518 D HA 0.212 4.854 4.640 0.005 0.000 0.239 518 D C 0.198 176.829 176.300 0.552 0.000 1.142 518 D CA -0.022 54.260 54.000 0.469 0.000 0.847 518 D CB 2.234 43.369 40.800 0.559 0.000 1.082 518 D HN -0.019 nan 8.370 nan 0.000 0.480 519 V N 3.595 123.787 119.914 0.463 0.000 2.540 519 V HA -0.040 4.083 4.120 0.005 0.000 0.297 519 V C 1.074 177.238 176.094 0.117 0.000 1.024 519 V CA -0.154 62.291 62.300 0.243 0.000 1.105 519 V CB 0.125 32.024 31.823 0.128 0.000 0.938 519 V HN 0.360 nan 8.190 nan 0.000 0.482 520 L N 8.180 129.371 121.223 -0.053 0.000 2.473 520 L HA 0.298 4.641 4.340 0.005 0.000 0.268 520 L C -1.715 174.958 176.870 -0.330 0.000 1.215 520 L CA -1.230 53.427 54.840 -0.304 0.000 0.823 520 L CB 0.512 42.493 42.059 -0.129 0.000 1.099 520 L HN 0.498 nan 8.230 nan 0.000 0.483 521 P HA 0.231 nan 4.420 nan 0.000 0.278 521 P C -1.009 176.217 177.300 -0.124 0.000 1.258 521 P CA -0.565 62.316 63.100 -0.364 0.000 0.811 521 P CB 0.864 32.184 31.700 -0.633 0.000 1.063 522 L N 0.990 122.224 121.223 0.019 0.000 2.371 522 L HA 0.280 4.623 4.340 0.005 0.000 0.272 522 L C 0.361 177.317 176.870 0.143 0.000 1.124 522 L CA -0.705 54.212 54.840 0.129 0.000 0.816 522 L CB 0.365 42.550 42.059 0.210 0.000 1.129 522 L HN 0.224 nan 8.230 nan 0.000 0.448 523 L N 5.211 126.562 121.223 0.214 0.000 2.318 523 L HA 0.512 4.854 4.340 0.005 0.000 0.277 523 L C -0.832 176.066 176.870 0.048 0.000 1.008 523 L CA -0.038 54.859 54.840 0.096 0.000 0.846 523 L CB 1.003 43.155 42.059 0.154 0.000 1.220 523 L HN 0.363 nan 8.230 nan 0.000 0.423 524 L N 4.550 125.771 121.223 -0.003 0.000 2.341 524 L HA 0.579 4.921 4.340 0.005 0.000 0.278 524 L C -0.392 176.403 176.870 -0.125 0.000 1.005 524 L CA -0.556 54.286 54.840 0.004 0.000 0.818 524 L CB 1.918 44.023 42.059 0.076 0.000 1.259 524 L HN 0.578 nan 8.230 nan 0.000 0.418 525 Q N 3.037 122.770 119.800 -0.111 0.000 2.341 525 Q HA 0.740 5.083 4.340 0.005 0.000 0.268 525 Q C -1.389 174.466 176.000 -0.243 0.000 1.013 525 Q CA -0.576 55.122 55.803 -0.175 0.000 0.798 525 Q CB 2.100 30.812 28.738 -0.043 0.000 1.253 525 Q HN 0.775 nan 8.270 nan 0.000 0.457 526 A N 4.199 126.795 122.820 -0.374 0.000 2.330 526 A HA 0.387 4.709 4.320 0.005 0.000 0.327 526 A C 0.166 177.249 177.584 -0.835 0.000 1.155 526 A CA -0.467 51.071 52.037 -0.831 0.000 0.803 526 A CB 0.803 19.547 19.000 -0.427 0.000 1.208 526 A HN 1.093 nan 8.150 nan 0.000 0.477 527 N N 0.688 118.544 118.700 -1.406 0.000 2.721 527 N HA -0.248 4.495 4.740 0.005 0.000 0.249 527 N C 1.014 176.347 175.510 -0.296 0.000 1.072 527 N CA 1.569 54.297 53.050 -0.537 0.000 0.710 527 N CB -0.698 37.672 38.487 -0.194 0.000 0.993 527 N HN 2.170 nan 8.380 nan 0.000 0.547 528 G N -1.094 107.540 108.800 -0.276 0.000 2.189 528 G HA2 -0.337 3.626 3.960 0.005 0.000 0.267 528 G HA3 -0.337 3.626 3.960 0.005 0.000 0.267 528 G C 0.243 175.089 174.900 -0.090 0.000 0.975 528 G CA 0.626 45.628 45.100 -0.163 0.000 0.644 528 G HN 0.599 nan 8.290 nan 0.000 0.537 529 N N 1.148 119.758 118.700 -0.151 0.000 2.424 529 N HA 0.305 5.047 4.740 0.005 0.000 0.257 529 N C -0.026 175.407 175.510 -0.129 0.000 1.250 529 N CA -0.297 52.697 53.050 -0.094 0.000 0.946 529 N CB 0.337 38.760 38.487 -0.107 0.000 1.175 529 N HN 0.158 nan 8.380 nan 0.000 0.477 530 D N 1.255 121.603 120.400 -0.087 0.000 2.443 530 D HA 0.110 4.753 4.640 0.005 0.000 0.239 530 D C -1.791 174.293 176.300 -0.360 0.000 1.136 530 D CA -0.401 53.455 54.000 -0.241 0.000 0.879 530 D CB 0.186 41.002 40.800 0.027 0.000 1.195 530 D HN 0.290 nan 8.370 nan 0.000 0.443 531 P HA 0.214 nan 4.420 nan 0.000 0.276 531 P C -0.785 176.281 177.300 -0.390 0.000 1.252 531 P CA -0.422 62.317 63.100 -0.601 0.000 0.802 531 P CB 1.270 32.224 31.700 -1.243 0.000 1.035 532 E N 0.358 120.375 120.200 -0.305 0.000 2.317 532 E HA 0.451 4.804 4.350 0.005 0.000 0.270 532 E C -0.575 175.697 176.600 -0.545 0.000 0.885 532 E CA -0.978 55.188 56.400 -0.391 0.000 0.760 532 E CB 1.797 31.246 29.700 -0.418 0.000 1.227 532 E HN 0.327 nan 8.360 nan 0.000 0.434 533 L N 2.110 122.947 121.223 -0.644 0.000 2.395 533 L HA 0.453 4.796 4.340 0.005 0.000 0.269 533 L C -0.840 175.433 176.870 -0.994 0.000 1.133 533 L CA -0.085 54.414 54.840 -0.568 0.000 0.812 533 L CB 0.235 42.083 42.059 -0.352 0.000 1.125 533 L HN 0.473 nan 8.230 nan 0.000 0.452 534 F N 0.484 120.249 119.950 -0.307 0.000 2.596 534 F HA 0.274 4.804 4.527 0.005 0.000 0.311 534 F C -0.144 175.490 175.800 -0.278 0.000 1.116 534 F CA -0.649 57.061 58.000 -0.483 0.000 0.957 534 F CB 1.605 40.059 39.000 -0.910 0.000 1.250 534 F HN 0.346 nan 8.300 nan 0.000 0.444 535 Q N 3.839 123.618 119.800 -0.035 0.000 2.294 535 Q HA 0.468 4.811 4.340 0.005 0.000 0.257 535 Q C -0.428 175.716 176.000 0.239 0.000 0.955 535 Q CA -0.481 55.376 55.803 0.090 0.000 0.936 535 Q CB 0.940 29.746 28.738 0.113 0.000 1.188 535 Q HN 0.689 nan 8.270 nan 0.000 0.420 536 I N 6.773 127.500 120.570 0.261 0.000 2.710 536 I HA 0.012 4.184 4.170 0.005 0.000 0.286 536 I C -1.943 174.300 176.117 0.210 0.000 1.181 536 I CA -1.631 59.842 61.300 0.288 0.000 1.430 536 I CB 0.354 38.436 38.000 0.135 0.000 1.367 536 I HN 0.462 nan 8.210 nan 0.000 0.577 537 P HA 0.067 nan 4.420 nan 0.000 0.267 537 P C -2.060 175.300 177.300 0.100 0.000 1.209 537 P CA -0.963 62.224 63.100 0.144 0.000 0.763 537 P CB 0.200 31.969 31.700 0.116 0.000 0.816 538 P HA -0.219 nan 4.420 nan 0.000 0.216 538 P C 1.391 178.731 177.300 0.067 0.000 1.150 538 P CA 1.389 64.542 63.100 0.088 0.000 0.843 538 P CB -0.202 31.553 31.700 0.092 0.000 0.787 539 E N -0.497 119.738 120.200 0.059 0.000 2.333 539 E HA -0.147 4.206 4.350 0.005 0.000 0.198 539 E C 1.306 177.926 176.600 0.034 0.000 1.007 539 E CA 1.085 57.510 56.400 0.042 0.000 0.845 539 E CB -0.957 28.765 29.700 0.036 0.000 0.766 539 E HN 0.210 nan 8.360 nan 0.000 0.507 540 L N 1.090 122.334 121.223 0.035 0.000 2.558 540 L HA 0.102 4.444 4.340 0.005 0.000 0.225 540 L C 0.506 177.393 176.870 0.029 0.000 1.128 540 L CA 0.233 55.088 54.840 0.024 0.000 0.868 540 L CB 0.344 42.409 42.059 0.010 0.000 1.006 540 L HN -0.106 nan 8.230 nan 0.000 0.454 541 V N 1.570 121.506 119.914 0.038 0.000 2.304 541 V HA 0.186 4.308 4.120 0.005 0.000 0.262 541 V C 0.066 176.190 176.094 0.051 0.000 1.061 541 V CA -0.797 61.526 62.300 0.038 0.000 0.872 541 V CB 1.157 33.005 31.823 0.041 0.000 1.077 541 V HN -0.011 nan 8.190 nan 0.000 0.480 542 L N 5.850 127.106 121.223 0.055 0.000 2.360 542 L HA 0.441 4.784 4.340 0.005 0.000 0.276 542 L C 0.162 177.067 176.870 0.057 0.000 1.121 542 L CA 0.755 55.619 54.840 0.040 0.000 0.845 542 L CB 0.352 42.428 42.059 0.028 0.000 1.143 542 L HN 0.653 nan 8.230 nan 0.000 0.452 543 E N 3.441 123.656 120.200 0.025 0.000 2.317 543 E HA 0.588 4.940 4.350 0.005 0.000 0.270 543 E C -1.526 175.034 176.600 -0.066 0.000 0.885 543 E CA -0.940 55.479 56.400 0.033 0.000 0.760 543 E CB 2.611 32.366 29.700 0.092 0.000 1.227 543 E HN 0.348 nan 8.360 nan 0.000 0.434 544 V N 3.303 123.153 119.914 -0.107 0.000 2.443 544 V HA 0.305 4.428 4.120 0.005 0.000 0.293 544 V C -2.370 173.693 176.094 -0.052 0.000 1.021 544 V CA -1.972 60.214 62.300 -0.191 0.000 0.848 544 V CB 1.493 32.985 31.823 -0.552 0.000 0.998 544 V HN 0.536 nan 8.190 nan 0.000 0.424 545 P HA 0.252 nan 4.420 nan 0.000 0.271 545 P C -0.771 176.570 177.300 0.068 0.000 1.216 545 P CA -0.091 63.016 63.100 0.011 0.000 0.771 545 P CB 0.789 32.495 31.700 0.010 0.000 0.864 546 I N 4.417 125.072 120.570 0.143 0.000 2.315 546 I HA 0.330 4.502 4.170 0.005 0.000 0.291 546 I C 1.159 177.451 176.117 0.292 0.000 1.006 546 I CA -0.376 61.065 61.300 0.235 0.000 1.265 546 I CB 0.524 38.738 38.000 0.357 0.000 1.387 546 I HN 0.447 nan 8.210 nan 0.000 0.475 547 R N 5.394 126.021 120.500 0.212 0.000 2.930 547 R HA 0.540 4.883 4.340 0.005 0.000 0.257 547 R C -1.187 175.136 176.300 0.038 0.000 1.107 547 R CA -0.680 55.550 56.100 0.217 0.000 0.999 547 R CB 2.170 32.589 30.300 0.198 0.000 1.209 547 R HN 0.598 nan 8.270 nan 0.000 0.486 548 H N 0.778 119.717 119.070 -0.218 0.000 2.524 548 H HA 0.328 4.886 4.556 0.005 0.000 0.353 548 H C -1.932 173.101 175.328 -0.493 0.000 1.136 548 H CA -2.034 53.725 56.048 -0.482 0.000 1.193 548 H CB 2.578 31.915 29.762 -0.708 0.000 1.558 548 H HN 0.277 nan 8.280 nan 0.000 0.515 549 P HA -0.016 nan 4.420 nan 0.000 0.225 549 P C 0.335 177.303 177.300 -0.553 0.000 1.148 549 P CA 1.207 63.613 63.100 -1.157 0.000 0.779 549 P CB 0.504 31.357 31.700 -1.412 0.000 0.780 550 K N -2.662 117.508 120.400 -0.383 0.000 2.511 550 K HA 0.175 4.498 4.320 0.005 0.000 0.206 550 K C -0.103 176.430 176.600 -0.112 0.000 1.333 550 K CA 0.015 56.148 56.287 -0.258 0.000 0.957 550 K CB 0.392 32.650 32.500 -0.403 0.000 1.172 550 K HN -0.025 nan 8.250 nan 0.000 0.547 551 F N 2.566 122.488 119.950 -0.045 0.000 2.335 551 F HA 0.149 4.679 4.527 0.004 0.000 0.365 551 F C 1.115 176.603 175.800 -0.520 0.000 1.122 551 F CA -1.535 56.130 58.000 -0.559 0.000 1.151 551 F CB 0.790 39.032 39.000 -1.264 0.000 1.282 551 F HN -0.053 nan 8.300 nan 0.000 0.513 552 D N 3.556 123.892 120.400 -0.108 0.000 2.219 552 D HA -0.161 4.481 4.640 0.005 0.000 0.205 552 D C 2.071 178.405 176.300 0.057 0.000 0.970 552 D CA 1.035 55.037 54.000 0.003 0.000 0.851 552 D CB -0.003 40.844 40.800 0.078 0.000 0.943 552 D HN 0.632 nan 8.370 nan 0.000 0.488 553 W N -0.521 120.880 121.300 0.168 0.000 2.611 553 W HA -0.072 4.591 4.660 0.004 0.000 0.251 553 W C 1.350 177.938 176.519 0.115 0.000 1.265 553 W CA -0.364 57.039 57.345 0.097 0.000 1.295 553 W CB -1.334 28.138 29.460 0.020 0.000 1.129 553 W HN -0.093 nan 8.180 nan 0.000 0.630 554 F N 3.776 123.602 119.950 -0.208 0.000 2.171 554 F HA -0.220 4.310 4.527 0.004 0.000 0.300 554 F C 2.680 178.525 175.800 0.074 0.000 1.090 554 F CA 2.935 60.869 58.000 -0.111 0.000 1.293 554 F CB -0.254 38.561 39.000 -0.307 0.000 1.013 554 F HN -0.133 nan 8.300 nan 0.000 0.486 555 K N -0.597 119.976 120.400 0.288 0.000 2.152 555 K HA -0.191 4.131 4.320 0.005 0.000 0.206 555 K C 1.196 177.877 176.600 0.134 0.000 1.048 555 K CA 1.876 58.288 56.287 0.209 0.000 0.933 555 K CB -0.693 31.902 32.500 0.159 0.000 0.721 555 K HN 0.216 nan 8.250 nan 0.000 0.447 556 D N 1.377 121.861 120.400 0.140 0.000 2.371 556 D HA -0.037 4.606 4.640 0.005 0.000 0.221 556 D C 1.761 178.096 176.300 0.058 0.000 0.986 556 D CA 0.580 54.642 54.000 0.104 0.000 0.899 556 D CB -0.003 40.873 40.800 0.126 0.000 0.902 556 D HN 0.289 nan 8.370 nan 0.000 0.530 557 L N 0.067 121.294 121.223 0.007 0.000 2.456 557 L HA -0.014 4.329 4.340 0.005 0.000 0.224 557 L C 1.708 178.585 176.870 0.011 0.000 1.148 557 L CA 0.686 55.494 54.840 -0.053 0.000 0.825 557 L CB -0.520 41.404 42.059 -0.225 0.000 0.937 557 L HN 0.108 nan 8.230 nan 0.000 0.450 558 G N 0.461 109.288 108.800 0.045 0.000 2.153 558 G HA2 -0.293 3.670 3.960 0.005 0.000 0.252 558 G HA3 -0.293 3.670 3.960 0.005 0.000 0.252 558 G C 0.183 175.127 174.900 0.074 0.000 0.994 558 G CA -0.057 45.096 45.100 0.088 0.000 0.698 558 G HN 0.263 nan 8.290 nan 0.000 0.521 559 L N 0.268 121.488 121.223 -0.006 0.000 2.397 559 L HA 0.579 4.922 4.340 0.005 0.000 0.271 559 L C 0.899 177.649 176.870 -0.200 0.000 1.148 559 L CA 0.009 54.765 54.840 -0.139 0.000 0.825 559 L CB 0.877 42.831 42.059 -0.174 0.000 1.117 559 L HN 0.457 nan 8.230 nan 0.000 0.456 560 K N 1.895 121.989 120.400 -0.510 0.000 2.495 560 K HA 0.545 4.868 4.320 0.005 0.000 0.268 560 K C -1.719 174.951 176.600 0.117 0.000 1.008 560 K CA -1.024 55.151 56.287 -0.187 0.000 0.882 560 K CB 2.556 34.896 32.500 -0.266 0.000 1.443 560 K HN 0.553 nan 8.250 nan 0.000 0.447 561 W N 1.673 123.000 121.300 0.045 0.000 3.083 561 W HA 0.334 4.997 4.660 0.005 0.000 0.333 561 W C -1.205 175.419 176.519 0.176 0.000 1.217 561 W CA -0.924 56.519 57.345 0.163 0.000 1.170 561 W CB 1.814 31.272 29.460 -0.003 0.000 1.437 561 W HN 0.704 nan 8.180 nan 0.000 0.557 562 Y N 0.323 120.541 120.300 -0.137 0.000 2.304 562 Y HA 0.522 5.075 4.550 0.005 0.000 0.327 562 Y C 0.982 177.061 175.900 0.299 0.000 1.209 562 Y CA 0.144 58.220 58.100 -0.040 0.000 1.299 562 Y CB 0.364 38.653 38.460 -0.286 0.000 1.249 562 Y HN 0.445 nan 8.280 nan 0.000 0.519 563 G N 1.920 110.944 108.800 0.373 0.000 2.623 563 G HA2 0.015 3.978 3.960 0.005 0.000 0.214 563 G HA3 0.015 3.978 3.960 0.005 0.000 0.214 563 G C -0.345 174.882 174.900 0.544 0.000 1.138 563 G CA 0.026 45.405 45.100 0.464 0.000 0.794 563 G HN 0.557 nan 8.290 nan 0.000 0.535 564 L N 2.154 123.673 121.223 0.494 0.000 2.295 564 L HA 0.502 4.844 4.340 0.005 0.000 0.281 564 L C -2.435 174.602 176.870 0.279 0.000 1.018 564 L CA -2.535 52.494 54.840 0.315 0.000 0.841 564 L CB 1.980 44.156 42.059 0.196 0.000 1.218 564 L HN -0.209 nan 8.230 nan 0.000 0.424 565 P HA 0.401 nan 4.420 nan 0.000 0.287 565 P C -1.387 175.829 177.300 -0.140 0.000 1.294 565 P CA -0.319 62.693 63.100 -0.146 0.000 0.776 565 P CB 1.479 32.724 31.700 -0.759 0.000 0.889 566 A N 3.978 126.706 122.820 -0.154 0.000 2.651 566 A HA 0.397 4.719 4.320 0.005 0.000 0.290 566 A C -0.521 176.816 177.584 -0.411 0.000 1.185 566 A CA -0.603 51.265 52.037 -0.281 0.000 0.746 566 A CB 0.660 19.515 19.000 -0.243 0.000 1.213 566 A HN 0.288 nan 8.150 nan 0.000 0.429 567 V N 2.694 122.203 119.914 -0.676 0.000 2.572 567 V HA 0.285 4.408 4.120 0.005 0.000 0.291 567 V C 1.289 176.933 176.094 -0.750 0.000 1.039 567 V CA 1.249 63.125 62.300 -0.706 0.000 1.055 567 V CB 1.294 32.613 31.823 -0.841 0.000 0.969 567 V HN 1.137 nan 8.190 nan 0.000 0.482 568 S N 1.701 117.165 115.700 -0.393 0.000 2.733 568 S HA 0.072 4.545 4.470 0.005 0.000 0.247 568 S C 0.746 175.282 174.600 -0.107 0.000 1.043 568 S CA -0.039 58.018 58.200 -0.238 0.000 1.066 568 S CB -0.068 63.024 63.200 -0.179 0.000 1.045 568 S HN 0.812 nan 8.310 nan 0.000 0.586 569 N N 0.936 119.575 118.700 -0.101 0.000 2.187 569 N HA 0.320 5.062 4.740 0.005 0.000 0.212 569 N C 0.012 175.551 175.510 0.049 0.000 1.152 569 N CA -0.316 52.718 53.050 -0.027 0.000 0.872 569 N CB -0.225 38.235 38.487 -0.044 0.000 1.025 569 N HN 0.370 nan 8.380 nan 0.000 0.514 570 M N 0.479 120.134 119.600 0.093 0.000 2.371 570 M HA 0.371 4.853 4.480 0.005 0.000 0.301 570 M C -0.473 175.962 176.300 0.225 0.000 1.173 570 M CA -0.872 54.540 55.300 0.186 0.000 1.020 570 M CB 1.944 34.695 32.600 0.252 0.000 1.490 570 M HN 0.044 nan 8.290 nan 0.000 0.485 571 L N 2.186 123.537 121.223 0.213 0.000 2.329 571 L HA 0.584 4.927 4.340 0.005 0.000 0.279 571 L C -1.544 175.461 176.870 0.225 0.000 1.014 571 L CA -1.002 53.953 54.840 0.192 0.000 0.814 571 L CB 1.454 43.575 42.059 0.104 0.000 1.257 571 L HN 0.581 nan 8.230 nan 0.000 0.424 572 L N 4.597 125.962 121.223 0.235 0.000 2.287 572 L HA 0.491 4.834 4.340 0.005 0.000 0.287 572 L C -0.565 176.351 176.870 0.077 0.000 1.022 572 L CA 0.156 55.044 54.840 0.079 0.000 0.814 572 L CB 1.469 43.591 42.059 0.106 0.000 1.217 572 L HN 0.733 nan 8.230 nan 0.000 0.420 573 E N 5.606 125.759 120.200 -0.078 0.000 2.171 573 E HA 0.637 4.990 4.350 0.005 0.000 0.271 573 E C -1.521 175.008 176.600 -0.119 0.000 0.916 573 E CA -0.549 55.819 56.400 -0.054 0.000 0.774 573 E CB 1.137 30.793 29.700 -0.074 0.000 1.128 573 E HN 0.737 nan 8.360 nan 0.000 0.403 574 I N 3.514 124.022 120.570 -0.103 0.000 2.571 574 I HA 0.322 4.494 4.170 0.005 0.000 0.289 574 I C 0.668 176.561 176.117 -0.374 0.000 1.115 574 I CA -0.810 60.294 61.300 -0.327 0.000 1.045 574 I CB 2.160 39.925 38.000 -0.391 0.000 1.238 574 I HN 0.885 nan 8.210 nan 0.000 0.424 575 G N 4.025 112.561 108.800 -0.441 0.000 2.361 575 G HA2 -0.120 3.843 3.960 0.005 0.000 0.294 575 G HA3 -0.120 3.843 3.960 0.005 0.000 0.294 575 G C 1.048 175.990 174.900 0.070 0.000 1.004 575 G CA 0.959 46.013 45.100 -0.076 0.000 0.870 575 G HN 1.686 nan 8.290 nan 0.000 0.510 576 G N -2.212 106.583 108.800 -0.008 0.000 2.195 576 G HA2 -0.225 3.738 3.960 0.005 0.000 0.246 576 G HA3 -0.225 3.738 3.960 0.005 0.000 0.246 576 G C 0.447 175.319 174.900 -0.046 0.000 0.984 576 G CA 0.447 45.554 45.100 0.011 0.000 0.633 576 G HN 1.259 nan 8.290 nan 0.000 0.525 577 L N 0.620 121.765 121.223 -0.130 0.000 2.375 577 L HA 0.603 4.946 4.340 0.005 0.000 0.271 577 L C 0.273 176.944 176.870 -0.332 0.000 1.107 577 L CA -0.559 54.100 54.840 -0.302 0.000 0.806 577 L CB 1.124 42.885 42.059 -0.497 0.000 1.146 577 L HN 0.156 nan 8.230 nan 0.000 0.447 578 E N 2.555 122.499 120.200 -0.426 0.000 2.114 578 E HA 0.321 4.674 4.350 0.005 0.000 0.266 578 E C -1.418 174.912 176.600 -0.451 0.000 0.896 578 E CA -0.308 55.915 56.400 -0.294 0.000 0.750 578 E CB 1.194 30.803 29.700 -0.152 0.000 1.121 578 E HN 0.279 nan 8.360 nan 0.000 0.413 579 F N 2.143 122.072 119.950 -0.035 0.000 2.351 579 F HA 0.083 4.613 4.527 0.005 0.000 0.362 579 F C 1.535 177.375 175.800 0.067 0.000 1.131 579 F CA -0.465 57.538 58.000 0.004 0.000 1.187 579 F CB 0.835 39.822 39.000 -0.022 0.000 1.434 579 F HN 0.419 nan 8.300 nan 0.000 0.553 580 S N 1.136 116.944 115.700 0.180 0.000 2.555 580 S HA 0.262 4.735 4.470 0.005 0.000 0.230 580 S C 0.754 175.480 174.600 0.210 0.000 0.978 580 S CA 0.202 58.501 58.200 0.164 0.000 0.934 580 S CB 0.019 63.287 63.200 0.114 0.000 0.766 580 S HN 0.475 nan 8.310 nan 0.000 0.533 581 A N 0.879 123.876 122.820 0.295 0.000 2.410 581 A HA 0.592 4.915 4.320 0.005 0.000 0.289 581 A C -0.109 177.716 177.584 0.402 0.000 1.200 581 A CA -0.658 51.582 52.037 0.338 0.000 0.751 581 A CB 0.322 19.549 19.000 0.377 0.000 1.161 581 A HN 0.984 nan 8.150 nan 0.000 0.459 582 C N 0.475 119.962 119.300 0.312 0.000 3.181 582 C HA 0.443 4.905 4.460 0.005 0.000 0.216 582 C C -2.729 172.409 174.990 0.246 0.000 1.834 582 C CA -1.843 57.333 59.018 0.263 0.000 1.208 582 C CB -0.574 27.349 27.740 0.305 0.000 2.103 582 C HN 0.557 nan 8.230 nan 0.000 0.579 583 P HA 0.195 nan 4.420 nan 0.000 0.263 583 P C -0.539 176.777 177.300 0.026 0.000 1.175 583 P CA 1.211 64.268 63.100 -0.072 0.000 0.761 583 P CB 0.210 31.836 31.700 -0.123 0.000 0.794 584 F N -0.571 119.299 119.950 -0.132 0.000 2.613 584 F HA 0.773 5.303 4.527 0.005 0.000 0.314 584 F C -0.607 175.103 175.800 -0.151 0.000 1.075 584 F CA -1.172 56.762 58.000 -0.111 0.000 0.945 584 F CB 1.566 40.355 39.000 -0.351 0.000 1.310 584 F HN 0.355 nan 8.300 nan 0.000 0.467 585 S N -0.133 115.625 115.700 0.097 0.000 2.546 585 S HA 0.937 5.410 4.470 0.005 0.000 0.274 585 S C -0.660 173.897 174.600 -0.073 0.000 1.121 585 S CA -0.206 57.997 58.200 0.005 0.000 0.887 585 S CB 1.525 64.828 63.200 0.172 0.000 1.094 585 S HN 1.410 nan 8.310 nan 0.000 0.474 586 G N 0.171 108.886 108.800 -0.140 0.000 3.324 586 G HA2 0.748 4.710 3.960 0.005 0.000 0.188 586 G HA3 0.748 4.710 3.960 0.005 0.000 0.188 586 G C -1.397 173.524 174.900 0.035 0.000 1.384 586 G CA -0.268 44.699 45.100 -0.222 0.000 0.841 586 G HN 1.067 nan 8.290 nan 0.000 0.758 587 W N -1.738 119.560 121.300 -0.004 0.000 3.018 587 W HA 0.799 5.462 4.660 0.004 0.000 0.352 587 W C -1.660 174.843 176.519 -0.026 0.000 1.230 587 W CA -2.116 55.233 57.345 0.008 0.000 1.162 587 W CB 0.473 29.992 29.460 0.100 0.000 1.483 587 W HN 0.406 nan 8.180 nan 0.000 0.584 588 Y N 2.352 122.862 120.300 0.351 0.000 2.309 588 Y HA 0.332 4.884 4.550 0.005 0.000 0.327 588 Y C 0.932 176.906 175.900 0.124 0.000 1.172 588 Y CA -0.791 57.378 58.100 0.116 0.000 1.280 588 Y CB 1.437 39.855 38.460 -0.070 0.000 1.234 588 Y HN 0.358 nan 8.280 nan 0.000 0.512 589 M N 2.374 122.121 119.600 0.245 0.000 2.216 589 M HA 0.298 4.781 4.480 0.005 0.000 0.356 589 M C 1.167 177.475 176.300 0.014 0.000 1.205 589 M CA 0.176 55.556 55.300 0.134 0.000 1.122 589 M CB 1.115 33.772 32.600 0.095 0.000 1.571 589 M HN 0.901 nan 8.290 nan 0.000 0.464 590 G N 1.207 109.973 108.800 -0.056 0.000 2.442 590 G HA2 -0.238 3.725 3.960 0.005 0.000 0.219 590 G HA3 -0.238 3.725 3.960 0.005 0.000 0.219 590 G C 1.148 175.919 174.900 -0.215 0.000 1.141 590 G CA 1.445 46.428 45.100 -0.195 0.000 0.763 590 G HN 0.881 nan 8.290 nan 0.000 0.554 591 T N -0.765 113.709 114.554 -0.134 0.000 2.962 591 T HA -0.005 4.348 4.350 0.005 0.000 0.270 591 T C 1.894 176.461 174.700 -0.222 0.000 1.088 591 T CA 1.456 63.437 62.100 -0.199 0.000 1.127 591 T CB -0.209 68.510 68.868 -0.248 0.000 0.883 591 T HN 0.507 nan 8.240 nan 0.000 0.493 592 E N 0.949 121.040 120.200 -0.182 0.000 2.118 592 E HA -0.051 4.302 4.350 0.005 0.000 0.195 592 E C 1.974 178.345 176.600 -0.382 0.000 0.992 592 E CA 1.360 57.663 56.400 -0.160 0.000 0.804 592 E CB -0.308 29.440 29.700 0.080 0.000 0.741 592 E HN 0.606 nan 8.360 nan 0.000 0.458 593 I N -0.016 120.153 120.570 -0.668 0.000 2.385 593 I HA -0.023 4.150 4.170 0.005 0.000 0.244 593 I C 2.553 178.131 176.117 -0.898 0.000 1.089 593 I CA 0.845 61.466 61.300 -1.132 0.000 1.410 593 I CB -0.372 36.760 38.000 -1.448 0.000 1.117 593 I HN 0.082 nan 8.210 nan 0.000 0.429 594 G N 0.533 109.012 108.800 -0.534 0.000 2.422 594 G HA2 -0.095 3.867 3.960 0.005 0.000 0.218 594 G HA3 -0.095 3.867 3.960 0.005 0.000 0.218 594 G C 1.579 176.421 174.900 -0.097 0.000 1.140 594 G CA 0.883 45.856 45.100 -0.211 0.000 0.775 594 G HN 0.210 nan 8.290 nan 0.000 0.545 595 V N 0.228 120.043 119.914 -0.164 0.000 2.403 595 V HA 0.078 4.201 4.120 0.005 0.000 0.239 595 V C 2.775 178.810 176.094 -0.098 0.000 1.041 595 V CA 0.920 63.154 62.300 -0.110 0.000 1.051 595 V CB -0.259 31.473 31.823 -0.152 0.000 0.704 595 V HN 0.112 nan 8.190 nan 0.000 0.472 596 R N 0.625 121.035 120.500 -0.149 0.000 2.055 596 R HA -0.011 4.332 4.340 0.005 0.000 0.226 596 R C 1.917 178.174 176.300 -0.072 0.000 1.135 596 R CA 1.400 57.437 56.100 -0.105 0.000 0.959 596 R CB -0.995 29.235 30.300 -0.116 0.000 0.854 596 R HN 0.472 nan 8.270 nan 0.000 0.431 597 D N -0.002 120.272 120.400 -0.210 0.000 2.149 597 D HA -0.104 4.539 4.640 0.005 0.000 0.201 597 D C 1.927 178.273 176.300 0.076 0.000 0.972 597 D CA 1.151 55.044 54.000 -0.177 0.000 0.835 597 D CB -0.145 40.247 40.800 -0.681 0.000 0.966 597 D HN 0.356 nan 8.370 nan 0.000 0.476 598 Y N -0.593 119.661 120.300 -0.075 0.000 2.476 598 Y HA 0.015 4.567 4.550 0.005 0.000 0.283 598 Y C 2.149 178.116 175.900 0.111 0.000 1.109 598 Y CA 0.093 58.227 58.100 0.056 0.000 1.246 598 Y CB 0.490 38.942 38.460 -0.014 0.000 1.068 598 Y HN 0.013 nan 8.280 nan 0.000 0.552 599 C N -1.029 118.393 119.300 0.204 0.000 3.188 599 C HA 0.158 4.620 4.460 0.005 0.000 0.315 599 C C 0.213 175.255 174.990 0.087 0.000 1.285 599 C CA -0.684 58.417 59.018 0.139 0.000 1.729 599 C CB -0.524 27.271 27.740 0.093 0.000 2.257 599 C HN 0.232 nan 8.230 nan 0.000 0.645 600 D N 1.765 122.206 120.400 0.069 0.000 2.525 600 D HA -0.037 4.606 4.640 0.005 0.000 0.235 600 D C 0.893 177.235 176.300 0.070 0.000 1.137 600 D CA 0.633 54.662 54.000 0.049 0.000 0.868 600 D CB 0.274 41.100 40.800 0.043 0.000 1.180 600 D HN 0.418 nan 8.370 nan 0.000 0.465 601 N N 0.248 118.978 118.700 0.051 0.000 2.192 601 N HA -0.149 4.594 4.740 0.005 0.000 0.188 601 N C 0.831 176.371 175.510 0.050 0.000 1.013 601 N CA 0.729 53.811 53.050 0.053 0.000 0.863 601 N CB 0.115 38.626 38.487 0.040 0.000 0.990 601 N HN 0.156 nan 8.380 nan 0.000 0.430 602 S N -0.195 115.532 115.700 0.045 0.000 2.605 602 S HA 0.191 4.663 4.470 0.005 0.000 0.217 602 S C 0.761 175.385 174.600 0.041 0.000 0.958 602 S CA -0.005 58.217 58.200 0.038 0.000 0.919 602 S CB 0.350 63.572 63.200 0.037 0.000 0.780 602 S HN 0.210 nan 8.310 nan 0.000 0.507 603 R N -0.045 120.495 120.500 0.067 0.000 2.647 603 R HA 0.367 4.710 4.340 0.005 0.000 0.124 603 R C 0.744 177.077 176.300 0.055 0.000 1.294 603 R CA -0.472 55.680 56.100 0.087 0.000 1.060 603 R CB -0.938 29.479 30.300 0.195 0.000 1.282 603 R HN 0.181 nan 8.270 nan 0.000 0.430 604 Y N 1.448 121.884 120.300 0.227 0.000 2.439 604 Y HA -0.024 4.529 4.550 0.004 0.000 0.292 604 Y C 0.785 176.770 175.900 0.142 0.000 1.130 604 Y CA 1.213 59.443 58.100 0.217 0.000 1.254 604 Y CB -0.257 38.404 38.460 0.335 0.000 1.000 604 Y HN 0.577 nan 8.280 nan 0.000 0.554 605 N N 0.782 119.634 118.700 0.253 0.000 2.738 605 N HA -0.223 4.519 4.740 0.005 0.000 0.249 605 N C 0.529 176.132 175.510 0.155 0.000 1.047 605 N CA 0.341 53.490 53.050 0.165 0.000 0.707 605 N CB -1.059 37.493 38.487 0.109 0.000 0.937 605 N HN 0.607 nan 8.380 nan 0.000 0.545 606 I N -3.131 117.539 120.570 0.168 0.000 3.684 606 I HA 0.037 4.210 4.170 0.005 0.000 0.304 606 I C 1.843 178.031 176.117 0.118 0.000 1.278 606 I CA -0.200 61.165 61.300 0.109 0.000 1.272 606 I CB -0.079 37.945 38.000 0.040 0.000 1.029 606 I HN 0.197 nan 8.210 nan 0.000 0.458 607 L N 1.165 122.483 121.223 0.158 0.000 2.042 607 L HA -0.204 4.138 4.340 0.005 0.000 0.210 607 L C 2.652 179.687 176.870 0.275 0.000 1.076 607 L CA 1.847 56.812 54.840 0.209 0.000 0.749 607 L CB -0.385 41.786 42.059 0.187 0.000 0.893 607 L HN 0.390 nan 8.230 nan 0.000 0.432 608 E N -0.471 119.870 120.200 0.234 0.000 2.028 608 E HA -0.258 4.095 4.350 0.005 0.000 0.191 608 E C 2.134 178.746 176.600 0.019 0.000 0.988 608 E CA 1.095 57.585 56.400 0.150 0.000 0.799 608 E CB 0.024 29.780 29.700 0.093 0.000 0.755 608 E HN 0.372 nan 8.360 nan 0.000 0.447 609 E N 0.127 120.333 120.200 0.010 0.000 2.085 609 E HA -0.183 4.170 4.350 0.005 0.000 0.194 609 E C 2.071 178.617 176.600 -0.091 0.000 0.994 609 E CA 1.053 57.419 56.400 -0.057 0.000 0.801 609 E CB 0.198 29.872 29.700 -0.043 0.000 0.743 609 E HN 0.097 nan 8.360 nan 0.000 0.453 610 V N 0.768 120.680 119.914 -0.004 0.000 2.548 610 V HA -0.205 3.918 4.120 0.005 0.000 0.249 610 V C 2.294 178.404 176.094 0.027 0.000 1.055 610 V CA 1.561 63.892 62.300 0.052 0.000 1.065 610 V CB -0.455 31.485 31.823 0.195 0.000 0.681 610 V HN 0.319 nan 8.190 nan 0.000 0.462 611 A N -0.470 122.391 122.820 0.068 0.000 1.897 611 A HA -0.189 4.134 4.320 0.005 0.000 0.215 611 A C 2.298 179.795 177.584 -0.145 0.000 1.181 611 A CA 1.761 53.833 52.037 0.057 0.000 0.620 611 A CB -0.400 18.724 19.000 0.206 0.000 0.821 611 A HN 0.467 nan 8.150 nan 0.000 0.443 612 K N -0.243 120.028 120.400 -0.216 0.000 1.987 612 K HA -0.193 4.129 4.320 0.005 0.000 0.216 612 K C 2.010 178.383 176.600 -0.379 0.000 1.051 612 K CA 1.727 57.847 56.287 -0.278 0.000 0.942 612 K CB -0.154 32.197 32.500 -0.248 0.000 0.722 612 K HN 0.149 nan 8.250 nan 0.000 0.444 613 K N 0.348 120.427 120.400 -0.534 0.000 2.160 613 K HA -0.149 4.174 4.320 0.005 0.000 0.206 613 K C 1.888 177.846 176.600 -1.070 0.000 1.047 613 K CA 1.474 57.158 56.287 -1.005 0.000 0.930 613 K CB -0.186 31.388 32.500 -1.542 0.000 0.720 613 K HN 0.344 nan 8.250 nan 0.000 0.450 614 M N -0.162 119.081 119.600 -0.596 0.000 2.595 614 M HA -0.071 4.412 4.480 0.005 0.000 0.248 614 M C -0.204 175.962 176.300 -0.223 0.000 1.119 614 M CA 0.353 55.466 55.300 -0.313 0.000 1.079 614 M CB -0.216 32.337 32.600 -0.079 0.000 1.472 614 M HN 0.043 nan 8.290 nan 0.000 0.501 615 D N 1.526 121.777 120.400 -0.249 0.000 2.689 615 D HA -0.151 4.492 4.640 0.005 0.000 0.237 615 D C -0.756 175.476 176.300 -0.114 0.000 1.148 615 D CA 0.349 54.241 54.000 -0.180 0.000 0.656 615 D CB -0.809 39.898 40.800 -0.154 0.000 1.050 615 D HN 0.290 nan 8.370 nan 0.000 0.426 616 L N -0.032 121.134 121.223 -0.096 0.000 2.453 616 L HA 0.224 4.567 4.340 0.005 0.000 0.261 616 L C 1.098 177.911 176.870 -0.096 0.000 1.179 616 L CA -0.461 54.363 54.840 -0.026 0.000 0.813 616 L CB 0.388 42.505 42.059 0.097 0.000 1.110 616 L HN 0.098 nan 8.230 nan 0.000 0.466 617 D N 2.180 122.560 120.400 -0.033 0.000 2.348 617 D HA 0.076 4.719 4.640 0.005 0.000 0.259 617 D C 0.372 176.574 176.300 -0.163 0.000 1.296 617 D CA 0.361 54.322 54.000 -0.066 0.000 0.931 617 D CB 0.804 41.611 40.800 0.012 0.000 1.067 617 D HN 0.361 nan 8.370 nan 0.000 0.503 618 M N 2.822 122.171 119.600 -0.419 0.000 2.383 618 M HA 0.160 4.642 4.480 0.005 0.000 0.247 618 M C 1.771 177.851 176.300 -0.367 0.000 1.117 618 M CA -0.204 54.560 55.300 -0.894 0.000 0.995 618 M CB 0.635 32.521 32.600 -1.191 0.000 1.480 618 M HN 0.169 nan 8.290 nan 0.000 0.485 619 R N 1.757 122.168 120.500 -0.149 0.000 2.090 619 R HA 0.004 4.347 4.340 0.005 0.000 0.228 619 R C 0.307 176.633 176.300 0.044 0.000 1.110 619 R CA 0.934 57.004 56.100 -0.050 0.000 0.973 619 R CB 0.225 30.503 30.300 -0.037 0.000 0.869 619 R HN 0.286 nan 8.270 nan 0.000 0.440 620 K N 0.102 120.566 120.400 0.105 0.000 2.376 620 K HA 0.181 4.504 4.320 0.005 0.000 0.257 620 K C 0.376 177.138 176.600 0.269 0.000 0.939 620 K CA -0.228 56.149 56.287 0.150 0.000 0.809 620 K CB 1.992 34.548 32.500 0.093 0.000 1.121 620 K HN -0.121 nan 8.250 nan 0.000 0.425 621 T N -1.101 113.605 114.554 0.253 0.000 2.897 621 T HA -0.196 4.157 4.350 0.005 0.000 0.271 621 T C 1.600 176.340 174.700 0.067 0.000 1.084 621 T CA 1.742 63.948 62.100 0.177 0.000 1.123 621 T CB -0.458 68.453 68.868 0.073 0.000 0.865 621 T HN 0.630 nan 8.240 nan 0.000 0.496 622 S N 1.646 117.398 115.700 0.086 0.000 2.603 622 S HA -0.031 4.442 4.470 0.005 0.000 0.229 622 S C 2.102 176.746 174.600 0.074 0.000 0.972 622 S CA 0.654 58.887 58.200 0.055 0.000 0.935 622 S CB -0.749 62.480 63.200 0.048 0.000 0.769 622 S HN 0.798 nan 8.310 nan 0.000 0.536 623 S N 2.106 117.888 115.700 0.136 0.000 2.481 623 S HA 0.123 4.596 4.470 0.005 0.000 0.231 623 S C 1.053 175.723 174.600 0.117 0.000 0.996 623 S CA 0.469 58.760 58.200 0.151 0.000 0.942 623 S CB -1.023 62.320 63.200 0.238 0.000 0.768 623 S HN 0.630 nan 8.310 nan 0.000 0.520 624 L N 0.495 121.739 121.223 0.035 0.000 3.843 624 L HA -0.189 4.154 4.340 0.005 0.000 0.411 624 L C 1.731 178.583 176.870 -0.031 0.000 1.205 624 L CA 0.749 55.550 54.840 -0.065 0.000 0.945 624 L CB -2.661 39.386 42.059 -0.020 0.000 1.929 624 L HN 0.743 nan 8.230 nan 0.000 0.934 625 W N 0.365 121.681 121.300 0.026 0.000 2.325 625 W HA -0.222 4.441 4.660 0.005 0.000 0.299 625 W C 1.731 178.273 176.519 0.038 0.000 1.215 625 W CA 1.525 58.887 57.345 0.029 0.000 1.244 625 W CB -0.731 28.738 29.460 0.014 0.000 1.140 625 W HN 0.292 nan 8.180 nan 0.000 0.523 626 K N 0.958 120.856 120.400 -0.837 0.000 2.057 626 K HA -0.154 4.168 4.320 0.005 0.000 0.206 626 K C 1.557 178.023 176.600 -0.224 0.000 1.050 626 K CA 2.296 58.181 56.287 -0.671 0.000 0.935 626 K CB -0.355 31.619 32.500 -0.877 0.000 0.715 626 K HN 0.019 nan 8.250 nan 0.000 0.439 627 D N 0.539 120.828 120.400 -0.184 0.000 2.144 627 D HA -0.147 4.496 4.640 0.005 0.000 0.199 627 D C 2.001 178.310 176.300 0.016 0.000 0.984 627 D CA 0.927 54.885 54.000 -0.070 0.000 0.834 627 D CB 0.033 40.797 40.800 -0.061 0.000 0.955 627 D HN 0.142 nan 8.370 nan 0.000 0.465 628 Q N 0.179 120.013 119.800 0.057 0.000 2.016 628 Q HA -0.065 4.277 4.340 0.005 0.000 0.200 628 Q C 2.371 178.476 176.000 0.176 0.000 0.978 628 Q CA 1.321 57.200 55.803 0.127 0.000 0.833 628 Q CB -0.288 28.545 28.738 0.159 0.000 0.895 628 Q HN 0.322 nan 8.270 nan 0.000 0.427 629 A N 1.058 123.997 122.820 0.199 0.000 1.908 629 A HA -0.194 4.129 4.320 0.005 0.000 0.218 629 A C 2.111 179.826 177.584 0.217 0.000 1.181 629 A CA 1.315 53.500 52.037 0.247 0.000 0.627 629 A CB -0.698 18.470 19.000 0.280 0.000 0.818 629 A HN 0.332 nan 8.150 nan 0.000 0.445 630 L N -0.044 121.260 121.223 0.135 0.000 2.017 630 L HA -0.125 4.217 4.340 0.005 0.000 0.208 630 L C 2.395 179.334 176.870 0.115 0.000 1.073 630 L CA 1.986 56.889 54.840 0.104 0.000 0.745 630 L CB -0.480 41.595 42.059 0.026 0.000 0.894 630 L HN 0.160 nan 8.230 nan 0.000 0.432 631 V N -0.185 119.796 119.914 0.112 0.000 2.343 631 V HA -0.240 3.883 4.120 0.005 0.000 0.247 631 V C 2.631 178.814 176.094 0.150 0.000 1.051 631 V CA 1.803 64.172 62.300 0.115 0.000 1.036 631 V CB -0.749 31.140 31.823 0.109 0.000 0.654 631 V HN 0.470 nan 8.190 nan 0.000 0.451 632 E N -0.127 120.205 120.200 0.220 0.000 2.106 632 E HA -0.120 4.232 4.350 0.005 0.000 0.192 632 E C 2.153 178.899 176.600 0.243 0.000 0.984 632 E CA 1.128 57.704 56.400 0.293 0.000 0.806 632 E CB -0.256 29.688 29.700 0.407 0.000 0.750 632 E HN 0.578 nan 8.360 nan 0.000 0.458 633 I N 1.799 122.536 120.570 0.278 0.000 2.179 633 I HA -0.273 3.900 4.170 0.005 0.000 0.242 633 I C 2.118 178.324 176.117 0.150 0.000 1.088 633 I CA 0.951 62.432 61.300 0.303 0.000 1.357 633 I CB -0.279 37.947 38.000 0.376 0.000 1.051 633 I HN 0.058 nan 8.210 nan 0.000 0.409 634 N N 0.681 119.443 118.700 0.104 0.000 2.223 634 N HA -0.126 4.617 4.740 0.005 0.000 0.185 634 N C 1.984 177.501 175.510 0.012 0.000 1.016 634 N CA 1.321 54.394 53.050 0.039 0.000 0.863 634 N CB -0.088 38.419 38.487 0.033 0.000 0.983 634 N HN 0.370 nan 8.380 nan 0.000 0.429 635 I N 1.238 121.809 120.570 0.001 0.000 2.226 635 I HA -0.234 3.939 4.170 0.005 0.000 0.245 635 I C 2.420 178.453 176.117 -0.140 0.000 1.100 635 I CA 0.851 62.097 61.300 -0.089 0.000 1.374 635 I CB -0.171 37.731 38.000 -0.162 0.000 1.057 635 I HN 0.062 nan 8.210 nan 0.000 0.413 636 A N 0.144 122.861 122.820 -0.171 0.000 1.873 636 A HA -0.134 4.188 4.320 0.005 0.000 0.215 636 A C 2.419 179.995 177.584 -0.013 0.000 1.186 636 A CA 1.518 53.411 52.037 -0.241 0.000 0.616 636 A CB -0.948 17.614 19.000 -0.728 0.000 0.823 636 A HN 0.210 nan 8.150 nan 0.000 0.442 637 V N 0.239 120.172 119.914 0.031 0.000 2.255 637 V HA -0.303 3.820 4.120 0.005 0.000 0.247 637 V C 2.611 178.737 176.094 0.053 0.000 1.051 637 V CA 2.192 64.533 62.300 0.068 0.000 1.018 637 V CB -0.832 30.948 31.823 -0.072 0.000 0.641 637 V HN 0.583 nan 8.190 nan 0.000 0.445 638 L N -1.329 119.891 121.223 -0.006 0.000 2.042 638 L HA -0.251 4.092 4.340 0.005 0.000 0.210 638 L C 2.493 179.420 176.870 0.094 0.000 1.076 638 L CA 2.158 57.007 54.840 0.015 0.000 0.749 638 L CB -0.719 41.343 42.059 0.005 0.000 0.893 638 L HN 0.452 nan 8.230 nan 0.000 0.432 639 Y N 0.093 120.359 120.300 -0.057 0.000 2.242 639 Y HA -0.218 4.335 4.550 0.005 0.000 0.291 639 Y C 2.679 178.572 175.900 -0.012 0.000 1.137 639 Y CA 1.549 59.602 58.100 -0.078 0.000 1.181 639 Y CB -0.163 38.185 38.460 -0.186 0.000 0.989 639 Y HN 0.059 nan 8.280 nan 0.000 0.527 640 S N -0.136 115.545 115.700 -0.032 0.000 2.357 640 S HA -0.105 4.368 4.470 0.005 0.000 0.221 640 S C 1.757 176.320 174.600 -0.061 0.000 1.031 640 S CA 1.197 59.339 58.200 -0.096 0.000 0.982 640 S CB -0.624 62.632 63.200 0.093 0.000 0.853 640 S HN 0.420 nan 8.310 nan 0.000 0.458 641 F N 2.052 121.939 119.950 -0.105 0.000 2.102 641 F HA -0.122 4.408 4.527 0.005 0.000 0.298 641 F C 2.677 178.413 175.800 -0.107 0.000 1.105 641 F CA 1.270 59.227 58.000 -0.071 0.000 1.239 641 F CB -0.655 38.330 39.000 -0.026 0.000 0.991 641 F HN 0.198 nan 8.300 nan 0.000 0.474 642 Q N -0.748 119.086 119.800 0.057 0.000 2.124 642 Q HA -0.158 4.185 4.340 0.005 0.000 0.202 642 Q C 2.392 178.320 176.000 -0.119 0.000 0.977 642 Q CA 1.746 57.531 55.803 -0.029 0.000 0.850 642 Q CB -0.307 28.418 28.738 -0.023 0.000 0.901 642 Q HN 0.236 nan 8.270 nan 0.000 0.429 643 S N 0.795 116.346 115.700 -0.248 0.000 2.382 643 S HA -0.124 4.349 4.470 0.005 0.000 0.228 643 S C 0.817 175.301 174.600 -0.193 0.000 1.027 643 S CA 1.271 59.294 58.200 -0.295 0.000 0.991 643 S CB -0.066 62.820 63.200 -0.523 0.000 0.823 643 S HN 0.335 nan 8.310 nan 0.000 0.469 644 D N 0.495 120.787 120.400 -0.179 0.000 2.328 644 D HA 0.172 4.815 4.640 0.005 0.000 0.221 644 D C -0.062 176.166 176.300 -0.120 0.000 1.072 644 D CA 0.097 54.006 54.000 -0.151 0.000 0.850 644 D CB 0.004 40.691 40.800 -0.189 0.000 0.922 644 D HN 0.242 nan 8.370 nan 0.000 0.516 645 K N -0.824 119.517 120.400 -0.098 0.000 3.096 645 K HA -0.137 4.186 4.320 0.005 0.000 0.266 645 K C -0.751 175.810 176.600 -0.066 0.000 1.043 645 K CA 0.217 56.460 56.287 -0.074 0.000 0.758 645 K CB -1.919 30.538 32.500 -0.070 0.000 1.260 645 K HN 0.008 nan 8.250 nan 0.000 0.481 646 V N 0.926 120.810 119.914 -0.049 0.000 2.398 646 V HA 0.198 4.320 4.120 0.005 0.000 0.286 646 V C 0.819 176.972 176.094 0.099 0.000 1.026 646 V CA -0.789 61.508 62.300 -0.005 0.000 0.868 646 V CB 1.927 33.678 31.823 -0.120 0.000 0.982 646 V HN 0.311 nan 8.190 nan 0.000 0.443 647 T N 6.493 121.056 114.554 0.014 0.000 2.908 647 T HA 0.378 4.730 4.350 0.005 0.000 0.301 647 T C -0.220 174.524 174.700 0.073 0.000 1.019 647 T CA 0.919 62.944 62.100 -0.125 0.000 1.152 647 T CB 0.073 68.660 68.868 -0.467 0.000 0.966 647 T HN 0.566 nan 8.240 nan 0.000 0.540 648 I N 2.181 122.754 120.570 0.006 0.000 3.093 648 I HA 0.672 4.845 4.170 0.005 0.000 0.308 648 I C -1.609 174.542 176.117 0.057 0.000 1.303 648 I CA -0.986 60.361 61.300 0.079 0.000 0.975 648 I CB 2.090 40.079 38.000 -0.019 0.000 1.286 648 I HN 0.424 nan 8.210 nan 0.000 0.459 649 V N 4.024 124.024 119.914 0.144 0.000 2.760 649 V HA 0.431 4.554 4.120 0.005 0.000 0.309 649 V C -1.308 174.841 176.094 0.092 0.000 1.077 649 V CA -0.367 62.018 62.300 0.141 0.000 0.910 649 V CB 2.254 34.238 31.823 0.269 0.000 1.008 649 V HN 0.883 nan 8.190 nan 0.000 0.424 650 D N 3.862 124.295 120.400 0.055 0.000 2.383 650 D HA 0.178 4.821 4.640 0.005 0.000 0.248 650 D C 1.155 177.454 176.300 -0.001 0.000 1.170 650 D CA 0.256 54.268 54.000 0.020 0.000 0.977 650 D CB 0.465 41.252 40.800 -0.021 0.000 1.120 650 D HN 0.723 nan 8.370 nan 0.000 0.481 651 H N -0.665 118.355 119.070 -0.084 0.000 2.529 651 H HA -0.045 4.513 4.556 0.004 0.000 0.277 651 H C 0.946 176.180 175.328 -0.156 0.000 0.999 651 H CA 0.864 56.826 56.048 -0.143 0.000 1.256 651 H CB -0.422 29.207 29.762 -0.222 0.000 1.402 651 H HN 0.493 nan 8.280 nan 0.000 0.566 652 H N 0.945 119.817 119.070 -0.330 0.000 2.307 652 H HA -0.079 4.479 4.556 0.004 0.000 0.303 652 H C 2.416 177.725 175.328 -0.031 0.000 1.073 652 H CA 1.519 57.477 56.048 -0.151 0.000 1.338 652 H CB -0.109 29.535 29.762 -0.195 0.000 1.389 652 H HN 0.399 nan 8.280 nan 0.000 0.503 653 S N 0.631 116.390 115.700 0.099 0.000 2.368 653 S HA -0.097 4.375 4.470 0.005 0.000 0.224 653 S C 2.417 177.088 174.600 0.118 0.000 1.029 653 S CA 1.108 59.365 58.200 0.096 0.000 0.988 653 S CB -0.269 62.977 63.200 0.076 0.000 0.838 653 S HN 0.447 nan 8.310 nan 0.000 0.462 654 A N 0.996 123.885 122.820 0.116 0.000 1.902 654 A HA -0.059 4.264 4.320 0.005 0.000 0.217 654 A C 2.510 180.196 177.584 0.169 0.000 1.181 654 A CA 2.360 54.485 52.037 0.146 0.000 0.623 654 A CB -1.636 17.440 19.000 0.126 0.000 0.818 654 A HN 0.793 nan 8.150 nan 0.000 0.443 655 T N -2.124 112.515 114.554 0.140 0.000 2.857 655 T HA -0.117 4.236 4.350 0.005 0.000 0.266 655 T C 1.748 176.584 174.700 0.227 0.000 1.048 655 T CA 1.410 63.617 62.100 0.179 0.000 1.139 655 T CB -0.340 68.597 68.868 0.115 0.000 0.874 655 T HN 0.601 nan 8.240 nan 0.000 0.455 656 E N 1.274 121.577 120.200 0.172 0.000 2.058 656 E HA -0.165 4.188 4.350 0.005 0.000 0.194 656 E C 2.372 179.061 176.600 0.149 0.000 0.997 656 E CA 1.492 57.981 56.400 0.148 0.000 0.801 656 E CB -0.339 29.430 29.700 0.115 0.000 0.746 656 E HN 0.515 nan 8.360 nan 0.000 0.450 657 S N -0.064 115.732 115.700 0.161 0.000 2.370 657 S HA -0.179 4.294 4.470 0.005 0.000 0.226 657 S C 1.520 176.238 174.600 0.197 0.000 1.033 657 S CA 1.246 59.542 58.200 0.160 0.000 1.011 657 S CB -0.455 62.845 63.200 0.166 0.000 0.852 657 S HN 0.409 nan 8.310 nan 0.000 0.457 658 F N 1.972 121.993 119.950 0.118 0.000 2.234 658 F HA -0.048 4.482 4.527 0.004 0.000 0.299 658 F C 1.812 177.707 175.800 0.158 0.000 1.087 658 F CA 0.835 58.926 58.000 0.152 0.000 1.340 658 F CB -0.201 38.870 39.000 0.119 0.000 1.031 658 F HN 0.089 nan 8.300 nan 0.000 0.500 659 I N 0.769 121.398 120.570 0.098 0.000 2.179 659 I HA -0.281 3.891 4.170 0.005 0.000 0.242 659 I C 2.221 178.293 176.117 -0.075 0.000 1.088 659 I CA 1.551 62.851 61.300 -0.000 0.000 1.357 659 I CB -1.202 36.855 38.000 0.097 0.000 1.051 659 I HN 0.185 nan 8.210 nan 0.000 0.409 660 K N -0.567 119.830 120.400 -0.005 0.000 2.057 660 K HA -0.239 4.084 4.320 0.005 0.000 0.207 660 K C 2.161 178.750 176.600 -0.019 0.000 1.049 660 K CA 1.384 57.669 56.287 -0.003 0.000 0.931 660 K CB -0.405 32.116 32.500 0.035 0.000 0.714 660 K HN 0.305 nan 8.250 nan 0.000 0.440 661 H N 1.080 120.078 119.070 -0.120 0.000 2.319 661 H HA -0.111 4.447 4.556 0.005 0.000 0.299 661 H C 2.002 177.213 175.328 -0.196 0.000 1.092 661 H CA 2.120 58.084 56.048 -0.139 0.000 1.302 661 H CB -0.087 29.585 29.762 -0.150 0.000 1.373 661 H HN 0.087 nan 8.280 nan 0.000 0.497 662 M N 0.078 119.373 119.600 -0.507 0.000 2.086 662 M HA -0.166 4.317 4.480 0.005 0.000 0.261 662 M C 1.946 178.171 176.300 -0.124 0.000 1.067 662 M CA 2.179 57.208 55.300 -0.452 0.000 1.116 662 M CB -0.037 32.267 32.600 -0.493 0.000 1.348 662 M HN 0.466 nan 8.290 nan 0.000 0.407 663 E N -0.103 120.025 120.200 -0.121 0.000 2.077 663 E HA -0.232 4.120 4.350 0.005 0.000 0.193 663 E C 1.673 178.268 176.600 -0.007 0.000 0.989 663 E CA 1.478 57.844 56.400 -0.057 0.000 0.800 663 E CB -0.382 29.276 29.700 -0.071 0.000 0.746 663 E HN 0.560 nan 8.360 nan 0.000 0.452 664 N N 0.992 119.661 118.700 -0.051 0.000 2.120 664 N HA -0.184 4.558 4.740 0.005 0.000 0.188 664 N C 1.701 177.185 175.510 -0.044 0.000 1.024 664 N CA 1.140 54.172 53.050 -0.029 0.000 0.852 664 N CB 0.080 38.562 38.487 -0.007 0.000 1.003 664 N HN 0.048 nan 8.380 nan 0.000 0.424 665 E N -0.484 119.624 120.200 -0.153 0.000 2.118 665 E HA -0.204 4.149 4.350 0.005 0.000 0.195 665 E C 1.776 178.304 176.600 -0.119 0.000 0.992 665 E CA 0.991 57.275 56.400 -0.195 0.000 0.804 665 E CB -0.434 29.017 29.700 -0.414 0.000 0.741 665 E HN 0.568 nan 8.360 nan 0.000 0.458 666 Y N 0.890 121.118 120.300 -0.120 0.000 2.114 666 Y HA -0.167 4.386 4.550 0.005 0.000 0.284 666 Y C 2.712 178.586 175.900 -0.043 0.000 1.143 666 Y CA 1.560 59.625 58.100 -0.059 0.000 1.135 666 Y CB -0.314 38.117 38.460 -0.049 0.000 0.980 666 Y HN -0.044 nan 8.280 nan 0.000 0.499 667 R N -1.299 119.261 120.500 0.101 0.000 2.083 667 R HA -0.175 4.168 4.340 0.005 0.000 0.237 667 R C 2.041 178.352 176.300 0.017 0.000 1.137 667 R CA 1.973 58.101 56.100 0.045 0.000 0.951 667 R CB -0.638 29.677 30.300 0.025 0.000 0.851 667 R HN 0.344 nan 8.270 nan 0.000 0.434 668 C N -1.811 117.492 119.300 0.006 0.000 2.674 668 C HA 0.274 4.737 4.460 0.005 0.000 0.276 668 C C 2.100 177.083 174.990 -0.012 0.000 1.300 668 C CA -0.377 58.643 59.018 0.003 0.000 1.732 668 C CB -0.213 27.539 27.740 0.020 0.000 2.076 668 C HN 0.445 nan 8.230 nan 0.000 0.548 669 R N 0.175 120.647 120.500 -0.046 0.000 2.419 669 R HA 0.271 4.614 4.340 0.005 0.000 0.235 669 R C 1.398 177.642 176.300 -0.093 0.000 0.899 669 R CA 0.934 56.993 56.100 -0.069 0.000 1.048 669 R CB 0.391 30.628 30.300 -0.105 0.000 1.182 669 R HN 0.426 nan 8.270 nan 0.000 0.544 670 G N -0.108 108.628 108.800 -0.106 0.000 2.141 670 G HA2 -0.153 3.809 3.960 0.005 0.000 0.242 670 G HA3 -0.153 3.809 3.960 0.005 0.000 0.242 670 G C 0.095 174.839 174.900 -0.261 0.000 0.982 670 G CA 0.048 45.087 45.100 -0.102 0.000 0.662 670 G HN 0.801 nan 8.290 nan 0.000 0.527 671 G N -2.401 106.091 108.800 -0.514 0.000 2.321 671 G HA2 0.543 4.505 3.960 0.005 0.000 0.298 671 G HA3 0.543 4.505 3.960 0.005 0.000 0.298 671 G C -0.949 173.574 174.900 -0.627 0.000 1.385 671 G CA 0.318 44.886 45.100 -0.886 0.000 0.856 671 G HN 1.771 nan 8.290 nan 0.000 0.584 672 C N 2.529 121.515 119.300 -0.523 0.000 3.027 672 C HA 0.655 5.118 4.460 0.005 0.000 0.350 672 C C -2.492 172.407 174.990 -0.152 0.000 1.042 672 C CA -1.214 57.660 59.018 -0.240 0.000 1.350 672 C CB 0.738 28.380 27.740 -0.164 0.000 1.809 672 C HN 0.674 nan 8.230 nan 0.000 0.513 673 P HA 0.430 nan 4.420 nan 0.000 0.271 673 P C -0.645 176.564 177.300 -0.151 0.000 1.216 673 P CA 0.506 63.256 63.100 -0.583 0.000 0.771 673 P CB 1.297 32.370 31.700 -1.045 0.000 0.864 674 A N 2.214 125.018 122.820 -0.026 0.000 2.520 674 A HA 0.470 4.793 4.320 0.005 0.000 0.298 674 A C -1.299 176.360 177.584 0.124 0.000 1.051 674 A CA -0.509 51.608 52.037 0.133 0.000 0.690 674 A CB 1.417 20.628 19.000 0.352 0.000 1.281 674 A HN 0.453 nan 8.150 nan 0.000 0.402 675 D N 1.557 122.025 120.400 0.114 0.000 2.460 675 D HA 0.211 4.853 4.640 0.005 0.000 0.232 675 D C 0.649 177.099 176.300 0.249 0.000 1.079 675 D CA -0.528 53.570 54.000 0.162 0.000 0.864 675 D CB 0.428 41.277 40.800 0.081 0.000 1.048 675 D HN 0.563 nan 8.370 nan 0.000 0.523 676 W N 3.970 125.321 121.300 0.085 0.000 2.335 676 W HA -0.245 4.418 4.660 0.005 0.000 0.311 676 W C 1.690 178.251 176.519 0.069 0.000 1.213 676 W CA 1.251 58.632 57.345 0.060 0.000 1.274 676 W CB -0.032 29.440 29.460 0.021 0.000 1.148 676 W HN 0.300 nan 8.180 nan 0.000 0.498 677 V N -0.168 120.081 119.914 0.558 0.000 2.370 677 V HA -0.345 3.778 4.120 0.005 0.000 0.252 677 V C 1.639 177.863 176.094 0.217 0.000 1.068 677 V CA 2.296 64.851 62.300 0.425 0.000 1.061 677 V CB -0.960 31.109 31.823 0.410 0.000 0.656 677 V HN 0.338 nan 8.190 nan 0.000 0.455 678 W N -1.472 119.839 121.300 0.019 0.000 2.588 678 W HA 0.205 4.868 4.660 0.004 0.000 0.277 678 W C 2.243 178.675 176.519 -0.144 0.000 1.221 678 W CA 0.004 57.324 57.345 -0.041 0.000 1.355 678 W CB -0.300 29.156 29.460 -0.006 0.000 1.083 678 W HN 0.061 nan 8.180 nan 0.000 0.581 679 I N 0.200 120.764 120.570 -0.010 0.000 2.226 679 I HA -0.134 4.039 4.170 0.005 0.000 0.245 679 I C 0.732 176.665 176.117 -0.306 0.000 1.100 679 I CA 0.917 62.076 61.300 -0.236 0.000 1.374 679 I CB -1.722 36.066 38.000 -0.354 0.000 1.057 679 I HN -0.400 nan 8.210 nan 0.000 0.413 680 V N 3.814 123.457 119.914 -0.452 0.000 2.540 680 V HA 0.026 4.149 4.120 0.005 0.000 0.297 680 V C -1.834 174.087 176.094 -0.288 0.000 1.024 680 V CA -0.878 61.137 62.300 -0.475 0.000 1.105 680 V CB -0.155 31.142 31.823 -0.877 0.000 0.938 680 V HN 0.138 nan 8.190 nan 0.000 0.482 681 P HA 0.127 nan 4.420 nan 0.000 0.269 681 P C -1.935 175.234 177.300 -0.219 0.000 1.217 681 P CA -1.018 61.954 63.100 -0.212 0.000 0.783 681 P CB 0.098 31.664 31.700 -0.222 0.000 0.898 682 P HA 0.072 nan 4.420 nan 0.000 0.249 682 P C -0.116 177.072 177.300 -0.186 0.000 1.229 682 P CA 0.851 63.837 63.100 -0.190 0.000 0.788 682 P CB 0.090 31.676 31.700 -0.191 0.000 1.072 683 M N -4.339 115.106 119.600 -0.259 0.000 2.644 683 M HA 0.576 5.059 4.480 0.005 0.000 0.304 683 M C -0.088 176.085 176.300 -0.212 0.000 1.215 683 M CA -0.697 54.471 55.300 -0.219 0.000 0.871 683 M CB 1.946 34.410 32.600 -0.228 0.000 1.740 683 M HN -0.364 nan 8.290 nan 0.000 0.464 684 S N -0.035 115.599 115.700 -0.110 0.000 3.521 684 S HA -0.175 4.298 4.470 0.005 0.000 0.328 684 S C 1.084 175.648 174.600 -0.060 0.000 1.165 684 S CA 0.786 58.959 58.200 -0.045 0.000 0.941 684 S CB -2.124 61.116 63.200 0.067 0.000 0.951 684 S HN 1.212 nan 8.310 nan 0.000 0.539 685 G N 2.386 111.129 108.800 -0.094 0.000 2.631 685 G HA2 -0.333 3.630 3.960 0.005 0.000 0.219 685 G HA3 -0.333 3.630 3.960 0.005 0.000 0.219 685 G C 1.530 176.334 174.900 -0.159 0.000 1.214 685 G CA 1.770 46.835 45.100 -0.059 0.000 0.785 685 G HN 1.309 nan 8.290 nan 0.000 0.596 686 S N 0.974 116.306 115.700 -0.613 0.000 2.474 686 S HA -0.057 4.415 4.470 0.005 0.000 0.235 686 S C 2.279 176.870 174.600 -0.015 0.000 0.997 686 S CA 1.219 58.914 58.200 -0.841 0.000 0.949 686 S CB -0.501 61.885 63.200 -1.358 0.000 0.766 686 S HN 0.769 nan 8.310 nan 0.000 0.517 687 I N 1.068 121.647 120.570 0.015 0.000 3.564 687 I HA 0.185 4.358 4.170 0.005 0.000 0.294 687 I C 0.655 176.899 176.117 0.211 0.000 1.289 687 I CA 0.043 61.422 61.300 0.132 0.000 1.325 687 I CB -0.910 37.169 38.000 0.131 0.000 1.039 687 I HN 0.266 nan 8.210 nan 0.000 0.474 688 T N -1.482 113.188 114.554 0.193 0.000 2.902 688 T HA 0.451 4.804 4.350 0.005 0.000 0.283 688 T C -1.626 173.243 174.700 0.282 0.000 1.009 688 T CA -1.940 60.285 62.100 0.208 0.000 1.051 688 T CB 1.730 70.668 68.868 0.117 0.000 0.999 688 T HN -0.069 nan 8.240 nan 0.000 0.474 689 P HA 0.001 nan 4.420 nan 0.000 0.233 689 P C 1.735 179.238 177.300 0.339 0.000 1.167 689 P CA 0.478 63.764 63.100 0.311 0.000 0.770 689 P CB -0.293 31.529 31.700 0.203 0.000 0.837 690 V N -3.465 116.596 119.914 0.244 0.000 2.515 690 V HA -0.203 3.919 4.120 0.005 0.000 0.250 690 V C 2.336 178.509 176.094 0.131 0.000 1.058 690 V CA 1.184 63.588 62.300 0.172 0.000 1.064 690 V CB -2.278 29.567 31.823 0.037 0.000 0.675 690 V HN -0.094 nan 8.190 nan 0.000 0.461 691 F N 1.739 121.659 119.950 -0.050 0.000 2.154 691 F HA -0.213 4.316 4.527 0.004 0.000 0.301 691 F C 2.449 178.369 175.800 0.201 0.000 1.087 691 F CA 2.368 60.347 58.000 -0.035 0.000 1.274 691 F CB -0.291 38.605 39.000 -0.173 0.000 1.009 691 F HN 0.278 nan 8.300 nan 0.000 0.485 692 H N -1.163 118.229 119.070 0.538 0.000 2.539 692 H HA 0.091 4.649 4.556 0.004 0.000 0.267 692 H C 0.318 175.892 175.328 0.409 0.000 0.982 692 H CA 0.267 56.593 56.048 0.465 0.000 1.146 692 H CB -0.065 29.940 29.762 0.405 0.000 1.382 692 H HN 0.243 nan 8.280 nan 0.000 0.577 693 Q N 2.095 122.172 119.800 0.461 0.000 2.368 693 Q HA 0.133 4.475 4.340 0.005 0.000 0.256 693 Q C -0.573 175.672 176.000 0.409 0.000 0.980 693 Q CA -0.387 55.640 55.803 0.374 0.000 0.887 693 Q CB 0.589 29.510 28.738 0.306 0.000 1.221 693 Q HN 0.234 nan 8.270 nan 0.000 0.458 694 E N 3.596 123.987 120.200 0.318 0.000 2.413 694 E HA 0.139 4.492 4.350 0.005 0.000 0.263 694 E C -0.443 176.300 176.600 0.239 0.000 1.015 694 E CA 0.530 57.073 56.400 0.239 0.000 0.916 694 E CB 0.682 30.506 29.700 0.207 0.000 0.947 694 E HN 0.598 nan 8.360 nan 0.000 0.440 695 M N 2.445 122.192 119.600 0.244 0.000 2.550 695 M HA 0.409 4.892 4.480 0.005 0.000 0.292 695 M C -1.156 175.273 176.300 0.215 0.000 1.221 695 M CA -0.631 54.831 55.300 0.271 0.000 0.873 695 M CB 1.863 34.674 32.600 0.352 0.000 1.727 695 M HN 0.254 nan 8.290 nan 0.000 0.459 696 L N 1.715 123.077 121.223 0.232 0.000 2.341 696 L HA 0.552 4.895 4.340 0.005 0.000 0.278 696 L C -0.677 176.279 176.870 0.143 0.000 1.005 696 L CA -0.495 54.484 54.840 0.231 0.000 0.818 696 L CB 1.893 44.157 42.059 0.341 0.000 1.259 696 L HN 0.702 nan 8.230 nan 0.000 0.418 697 N N 2.845 121.632 118.700 0.146 0.000 2.372 697 N HA 0.573 5.315 4.740 0.005 0.000 0.285 697 N C -1.813 173.777 175.510 0.133 0.000 1.008 697 N CA -0.350 52.718 53.050 0.030 0.000 0.880 697 N CB 1.617 40.140 38.487 0.059 0.000 1.239 697 N HN 0.509 nan 8.380 nan 0.000 0.484 698 Y N -0.076 120.250 120.300 0.043 0.000 2.677 698 Y HA 0.438 4.991 4.550 0.004 0.000 0.334 698 Y C -1.346 174.561 175.900 0.011 0.000 1.196 698 Y CA -1.297 56.822 58.100 0.033 0.000 1.059 698 Y CB 0.860 39.353 38.460 0.054 0.000 1.315 698 Y HN 0.231 nan 8.280 nan 0.000 0.455 699 R N 2.158 122.775 120.500 0.196 0.000 2.215 699 R HA 0.590 4.933 4.340 0.005 0.000 0.337 699 R C -1.251 175.112 176.300 0.105 0.000 1.010 699 R CA -0.393 55.756 56.100 0.080 0.000 0.871 699 R CB 0.626 30.948 30.300 0.037 0.000 1.134 699 R HN 0.677 nan 8.270 nan 0.000 0.477 700 L N 2.051 123.313 121.223 0.066 0.000 2.360 700 L HA 0.508 4.851 4.340 0.005 0.000 0.271 700 L C 0.586 177.458 176.870 0.004 0.000 1.057 700 L CA -0.637 54.237 54.840 0.057 0.000 0.803 700 L CB 1.830 43.919 42.059 0.050 0.000 1.207 700 L HN 0.606 nan 8.230 nan 0.000 0.445 701 T N -0.853 113.713 114.554 0.019 0.000 2.918 701 T HA 0.558 4.910 4.350 0.005 0.000 0.286 701 T C -2.622 172.110 174.700 0.053 0.000 1.026 701 T CA -2.262 59.840 62.100 0.003 0.000 1.031 701 T CB 1.585 70.459 68.868 0.011 0.000 1.046 701 T HN 0.213 nan 8.240 nan 0.000 0.479 702 P HA 0.284 nan 4.420 nan 0.000 0.268 702 P C -0.577 176.606 177.300 -0.195 0.000 1.208 702 P CA -0.160 62.878 63.100 -0.103 0.000 0.777 702 P CB 0.428 32.053 31.700 -0.126 0.000 0.875 703 S N 0.456 115.986 115.700 -0.283 0.000 2.579 703 S HA 0.617 5.090 4.470 0.005 0.000 0.272 703 S C -1.146 173.172 174.600 -0.470 0.000 1.141 703 S CA -0.861 57.147 58.200 -0.320 0.000 0.843 703 S CB 0.706 63.806 63.200 -0.165 0.000 1.122 703 S HN 0.126 nan 8.310 nan 0.000 0.468 704 F N 1.608 121.459 119.950 -0.165 0.000 2.420 704 F HA 0.526 5.056 4.527 0.004 0.000 0.352 704 F C 1.017 176.684 175.800 -0.222 0.000 1.108 704 F CA -0.132 57.757 58.000 -0.184 0.000 1.162 704 F CB 0.950 39.795 39.000 -0.257 0.000 1.118 704 F HN 0.481 nan 8.300 nan 0.000 0.510 705 E N 2.488 122.685 120.200 -0.005 0.000 2.263 705 E HA 0.279 4.632 4.350 0.005 0.000 0.264 705 E C -1.017 175.519 176.600 -0.107 0.000 0.923 705 E CA -0.914 55.418 56.400 -0.113 0.000 0.802 705 E CB 1.684 31.364 29.700 -0.033 0.000 1.228 705 E HN 0.471 nan 8.360 nan 0.000 0.417 706 Y N 0.808 121.122 120.300 0.024 0.000 2.357 706 Y HA 0.104 4.657 4.550 0.004 0.000 0.340 706 Y C 1.027 176.921 175.900 -0.009 0.000 1.260 706 Y CA -0.010 58.093 58.100 0.006 0.000 1.425 706 Y CB 0.804 39.256 38.460 -0.013 0.000 1.326 706 Y HN 0.246 nan 8.280 nan 0.000 0.580 707 Q N 0.865 120.762 119.800 0.162 0.000 2.456 707 Q HA 0.569 4.911 4.340 0.005 0.000 0.284 707 Q C -3.012 172.955 176.000 -0.054 0.000 1.061 707 Q CA -2.520 53.303 55.803 0.033 0.000 0.799 707 Q CB 1.357 30.097 28.738 0.003 0.000 1.445 707 Q HN 0.303 nan 8.270 nan 0.000 0.411 708 P HA 0.118 nan 4.420 nan 0.000 0.274 708 P C -0.965 176.112 177.300 -0.371 0.000 1.231 708 P CA -0.274 62.701 63.100 -0.208 0.000 0.790 708 P CB 0.404 31.994 31.700 -0.183 0.000 0.951 709 D N 3.399 123.464 120.400 -0.558 0.000 2.493 709 D HA -0.031 4.611 4.640 0.005 0.000 0.240 709 D C -1.291 174.324 176.300 -1.142 0.000 1.142 709 D CA -0.613 52.742 54.000 -1.075 0.000 0.872 709 D CB 0.332 40.089 40.800 -1.738 0.000 1.173 709 D HN 0.253 nan 8.370 nan 0.000 0.467 710 P HA -0.105 nan 4.420 nan 0.000 0.223 710 P C 1.425 178.190 177.300 -0.892 0.000 1.151 710 P CA 0.868 63.377 63.100 -0.985 0.000 0.787 710 P CB -0.098 30.819 31.700 -1.305 0.000 0.788 711 W N 0.625 121.476 121.300 -0.749 0.000 2.425 711 W HA -0.001 4.661 4.660 0.005 0.000 0.277 711 W C 1.389 177.926 176.519 0.031 0.000 1.231 711 W CA 0.570 57.790 57.345 -0.207 0.000 1.248 711 W CB -2.288 27.230 29.460 0.096 0.000 1.117 711 W HN -0.173 nan 8.180 nan 0.000 0.568 712 N N 0.520 119.087 118.700 -0.221 0.000 2.381 712 N HA -0.109 4.634 4.740 0.005 0.000 0.182 712 N C 1.638 177.119 175.510 -0.049 0.000 1.025 712 N CA 2.435 55.439 53.050 -0.076 0.000 0.888 712 N CB -0.625 37.741 38.487 -0.200 0.000 0.965 712 N HN 0.562 nan 8.380 nan 0.000 0.438 713 T N -3.795 110.690 114.554 -0.115 0.000 2.978 713 T HA 0.042 4.395 4.350 0.005 0.000 0.248 713 T C 0.716 175.407 174.700 -0.016 0.000 1.018 713 T CA -0.224 61.836 62.100 -0.067 0.000 1.026 713 T CB -0.319 68.483 68.868 -0.110 0.000 1.032 713 T HN 0.108 nan 8.240 nan 0.000 0.485 714 H N 1.879 120.876 119.070 -0.122 0.000 3.034 714 H HA 0.364 4.923 4.556 0.005 0.000 0.324 714 H C -0.440 174.816 175.328 -0.119 0.000 1.015 714 H CA -0.148 55.808 56.048 -0.153 0.000 1.429 714 H CB 0.311 29.949 29.762 -0.207 0.000 1.429 714 H HN 0.053 nan 8.280 nan 0.000 0.585 715 V N 7.428 126.929 119.914 -0.689 0.000 2.405 715 V HA -0.037 4.086 4.120 0.005 0.000 0.264 715 V C -0.114 175.525 176.094 -0.758 0.000 1.048 715 V CA -0.231 61.773 62.300 -0.494 0.000 0.966 715 V CB -0.563 31.093 31.823 -0.277 0.000 1.015 715 V HN 0.728 nan 8.190 nan 0.000 0.477 716 W N 5.645 126.805 121.300 -0.234 0.000 2.216 716 W HA 0.298 4.961 4.660 0.005 0.000 0.326 716 W C 1.387 177.885 176.519 -0.035 0.000 1.319 716 W CA -0.547 56.779 57.345 -0.032 0.000 1.213 716 W CB 0.704 30.215 29.460 0.086 0.000 1.171 716 W HN 0.415 nan 8.180 nan 0.000 0.557 717 K N 2.173 122.705 120.400 0.220 0.000 2.211 717 K HA 0.308 4.630 4.320 0.005 0.000 0.201 717 K C 0.920 177.604 176.600 0.140 0.000 1.052 717 K CA 0.924 57.285 56.287 0.123 0.000 0.973 717 K CB -0.125 32.421 32.500 0.077 0.000 0.766 717 K HN 0.729 nan 8.250 nan 0.000 0.466 718 G N 0.000 108.924 108.800 0.206 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 718 G CA 0.000 45.177 45.100 0.129 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925