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 1r49_1_A DATA FIRST_RESID 202 DATA SEQUENCE KWKWWEEERY PEGIKWKFLE HKGPVFAPPY EPLPENVKFY YDGKVMKLSP DATA SEQUENCE KAEEVATFFA KMLDHEYTTK EIFRKNFFKD WRKEMTNEEK NIITNLSKCD DATA SEQUENCE FTQMSQYFKA QTEARKQMSK EEKLKIKEEN EKLLKEYGFC IMDNHKERIA DATA SEQUENCE NFKIEPPGLF RGRGNHPKMG MLKRRIMPED IIINCSXDAK VPSPPPGHKW DATA SEQUENCE KEVRHDNKVT WLVSWTENIQ GSIKYIMLNP SSRIKGEKDW QKYETARRLK DATA SEQUENCE KCVDKIRNQY REDWKSKEMK VRQRAVALYF IDKLALRAGN EKEEGETADT DATA SEQUENCE VGCCSLRVEH INLHPELDGQ EYVVEFDFLG RDSIRYYNKV PVEKRVFKNL DATA SEQUENCE QLFMENKQPE DDLFDRLNTG ILNKHLQDLM EGLTAKVFRT YNASITLQQQ DATA SEQUENCE LKELTAPDEN IPAKILSYNR ANRAVAILCN HQXXXXXXXX XXMMNLQTKI DATA SEQUENCE DAKKEQLADA RRDLKSAKAD AKVMKDAKTK KVVESKKKAV QRLEEQLMKL DATA SEQUENCE EVQATDREEN KQXXXXXSKL NFLDPRITVA WCKKWGVPIE KIYNKTQREK DATA SEQUENCE FAWAIDMADE DYEF 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 202 K HA 0.000 nan 4.320 nan 0.000 0.191 202 K C 0.000 176.611 176.600 0.019 0.000 0.988 202 K CA 0.000 56.291 56.287 0.007 0.000 0.838 202 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 203 W N 0.754 122.028 121.300 -0.043 0.000 2.839 203 W HA 0.533 5.177 4.660 -0.026 0.000 0.435 203 W C 0.252 176.639 176.519 -0.221 0.000 0.839 203 W CA 0.014 57.367 57.345 0.014 0.000 1.084 203 W CB -0.456 29.023 29.460 0.031 0.000 1.463 203 W HN 1.304 nan 8.180 nan 0.000 0.587 204 K N 0.275 120.497 120.400 -0.296 0.000 2.990 204 K HA 0.431 4.736 4.320 -0.026 0.000 0.348 204 K C 1.310 177.266 176.600 -1.074 0.000 1.055 204 K CA 2.470 58.538 56.287 -0.364 0.000 1.075 204 K CB 0.414 32.764 32.500 -0.249 0.000 0.940 204 K HN 1.534 nan 8.250 nan 0.000 0.452 205 W N -3.028 117.516 121.300 -1.259 0.000 1.120 205 W HA -0.052 4.589 4.660 -0.031 0.000 0.138 205 W C 1.225 177.622 176.519 -0.204 0.000 0.603 205 W CA -0.116 56.916 57.345 -0.520 0.000 0.540 205 W CB -1.083 28.256 29.460 -0.201 0.000 0.579 205 W HN 0.663 nan 8.180 nan 0.000 0.462 206 W N 3.018 123.696 121.300 -1.037 0.000 2.341 206 W HA 0.025 4.673 4.660 -0.021 0.000 0.283 206 W C 0.438 176.772 176.519 -0.309 0.000 1.215 206 W CA 1.501 58.455 57.345 -0.653 0.000 1.211 206 W CB -1.147 27.944 29.460 -0.615 0.000 1.131 206 W HN -0.191 nan 8.180 nan 0.000 0.552 207 E N 2.019 122.051 120.200 -0.280 0.000 1.842 207 E HA 0.129 4.464 4.350 -0.026 0.000 0.278 207 E C -0.032 176.465 176.600 -0.172 0.000 1.171 207 E CA 0.325 56.597 56.400 -0.214 0.000 1.127 207 E CB -0.203 29.352 29.700 -0.240 0.000 1.100 207 E HN 0.180 nan 8.360 nan 0.000 0.456 208 E N 1.151 121.303 120.200 -0.080 0.000 2.429 208 E HA 0.166 4.501 4.350 -0.026 0.000 0.280 208 E C -0.904 175.669 176.600 -0.046 0.000 1.068 208 E CA -0.686 55.692 56.400 -0.037 0.000 0.837 208 E CB 1.548 31.223 29.700 -0.042 0.000 1.357 208 E HN 0.208 nan 8.360 nan 0.000 0.455 209 E N 1.254 121.409 120.200 -0.075 0.000 2.070 209 E HA 0.249 4.583 4.350 -0.026 0.000 0.261 209 E C -0.683 175.863 176.600 -0.091 0.000 0.926 209 E CA -0.456 55.900 56.400 -0.073 0.000 0.760 209 E CB 0.997 30.655 29.700 -0.069 0.000 1.133 209 E HN 0.204 nan 8.360 nan 0.000 0.420 210 R N 2.775 123.251 120.500 -0.039 0.000 4.180 210 R HA -0.229 4.095 4.340 -0.026 0.000 0.125 210 R C -0.871 175.450 176.300 0.036 0.000 0.390 210 R CA 0.578 56.684 56.100 0.011 0.000 0.811 210 R CB -0.329 30.000 30.300 0.048 0.000 1.084 210 R HN 0.556 nan 8.270 nan 0.000 0.234 211 Y N 5.834 126.135 120.300 0.003 0.000 2.632 211 Y HA 0.047 4.581 4.550 -0.027 0.000 0.329 211 Y C -1.024 174.873 175.900 -0.005 0.000 1.174 211 Y CA -1.587 56.508 58.100 -0.009 0.000 1.469 211 Y CB 0.573 39.017 38.460 -0.027 0.000 1.242 211 Y HN 0.536 nan 8.280 nan 0.000 0.540 212 P HA -0.009 nan 4.420 nan 0.000 0.274 212 P C -0.612 176.707 177.300 0.032 0.000 1.237 212 P CA -0.297 62.856 63.100 0.088 0.000 0.793 212 P CB 0.778 32.514 31.700 0.059 0.000 0.977 213 E N 0.122 120.331 120.200 0.016 0.000 2.467 213 E HA 0.076 4.410 4.350 -0.026 0.000 0.264 213 E C 1.392 177.956 176.600 -0.060 0.000 1.020 213 E CA 1.784 58.172 56.400 -0.020 0.000 0.945 213 E CB -0.013 29.681 29.700 -0.009 0.000 0.942 213 E HN 0.829 nan 8.360 nan 0.000 0.449 214 G N 2.620 111.364 108.800 -0.093 0.000 2.454 214 G HA2 -0.317 3.627 3.960 -0.026 0.000 0.225 214 G HA3 -0.317 3.627 3.960 -0.026 0.000 0.225 214 G C 0.274 175.050 174.900 -0.207 0.000 1.138 214 G CA 0.147 45.171 45.100 -0.127 0.000 0.667 214 G HN 0.478 nan 8.290 nan 0.000 0.512 215 I N 1.727 122.156 120.570 -0.236 0.000 2.342 215 I HA 0.562 4.716 4.170 -0.026 0.000 0.291 215 I C 1.160 176.973 176.117 -0.507 0.000 1.010 215 I CA -0.561 60.512 61.300 -0.378 0.000 1.308 215 I CB 1.230 39.030 38.000 -0.334 0.000 1.400 215 I HN 0.047 nan 8.210 nan 0.000 0.488 216 K N 7.093 127.139 120.400 -0.589 0.000 2.190 216 K HA 0.214 4.519 4.320 -0.026 0.000 0.202 216 K C -0.413 175.910 176.600 -0.462 0.000 1.045 216 K CA 0.914 56.908 56.287 -0.489 0.000 0.976 216 K CB 0.175 32.445 32.500 -0.384 0.000 0.849 216 K HN 0.704 nan 8.250 nan 0.000 0.468 217 W N -0.707 120.366 121.300 -0.379 0.000 3.075 217 W HA 0.478 5.121 4.660 -0.028 0.000 0.334 217 W C 0.240 176.670 176.519 -0.148 0.000 1.243 217 W CA -0.654 56.538 57.345 -0.256 0.000 1.170 217 W CB 0.591 29.967 29.460 -0.139 0.000 1.452 217 W HN -0.352 nan 8.180 nan 0.000 0.572 218 K N 0.286 120.913 120.400 0.378 0.000 2.306 218 K HA 0.139 4.444 4.320 -0.026 0.000 0.200 218 K C -0.380 176.525 176.600 0.508 0.000 1.083 218 K CA 0.356 56.836 56.287 0.322 0.000 0.959 218 K CB 0.664 33.319 32.500 0.258 0.000 0.994 218 K HN 0.330 nan 8.250 nan 0.000 0.492 219 F N 1.281 121.415 119.950 0.307 0.000 2.529 219 F HA 0.478 4.990 4.527 -0.026 0.000 0.320 219 F C -1.509 174.237 175.800 -0.089 0.000 1.118 219 F CA -1.373 56.703 58.000 0.126 0.000 0.915 219 F CB 1.273 40.298 39.000 0.041 0.000 1.161 219 F HN -0.237 nan 8.300 nan 0.000 0.445 220 L N 5.913 126.469 121.223 -1.112 0.000 2.516 220 L HA 0.517 4.841 4.340 -0.026 0.000 0.267 220 L C -1.622 174.616 176.870 -1.054 0.000 0.957 220 L CA -0.267 53.888 54.840 -1.142 0.000 0.860 220 L CB 1.799 42.782 42.059 -1.794 0.000 1.265 220 L HN 0.767 nan 8.230 nan 0.000 0.403 221 E N 3.288 123.061 120.200 -0.711 0.000 2.321 221 E HA 0.681 5.016 4.350 -0.026 0.000 0.278 221 E C -1.650 174.856 176.600 -0.156 0.000 0.902 221 E CA -0.554 55.566 56.400 -0.466 0.000 0.758 221 E CB 1.602 31.045 29.700 -0.428 0.000 1.213 221 E HN 0.799 nan 8.360 nan 0.000 0.426 222 H N 1.404 120.369 119.070 -0.175 0.000 3.161 222 H HA 0.536 5.079 4.556 -0.022 0.000 0.285 222 H C -0.532 174.768 175.328 -0.047 0.000 1.588 222 H CA -1.139 54.853 56.048 -0.094 0.000 1.218 222 H CB 1.194 30.901 29.762 -0.091 0.000 1.841 222 H HN 0.387 nan 8.280 nan 0.000 0.623 223 K N -0.030 120.465 120.400 0.159 0.000 2.478 223 K HA 0.375 4.679 4.320 -0.026 0.000 0.205 223 K C -0.007 176.810 176.600 0.361 0.000 1.033 223 K CA 0.401 56.771 56.287 0.137 0.000 1.091 223 K CB 0.502 32.967 32.500 -0.058 0.000 0.844 223 K HN 0.955 nan 8.250 nan 0.000 0.507 224 G N 1.979 111.027 108.800 0.414 0.000 2.828 224 G HA2 -0.205 3.739 3.960 -0.026 0.000 0.463 224 G HA3 -0.205 3.739 3.960 -0.026 0.000 0.463 224 G C -2.944 172.092 174.900 0.227 0.000 1.394 224 G CA -0.891 44.397 45.100 0.313 0.000 0.862 224 G HN 0.108 nan 8.290 nan 0.000 0.540 225 P HA 0.535 nan 4.420 nan 0.000 0.290 225 P C -0.215 176.752 177.300 -0.556 0.000 1.275 225 P CA -0.549 62.403 63.100 -0.247 0.000 0.841 225 P CB 1.753 33.226 31.700 -0.378 0.000 1.042 226 V N 4.288 123.954 119.914 -0.412 0.000 2.387 226 V HA 0.110 4.214 4.120 -0.026 0.000 0.260 226 V C 0.493 176.355 176.094 -0.387 0.000 1.054 226 V CA 0.044 62.085 62.300 -0.432 0.000 0.967 226 V CB -1.389 30.298 31.823 -0.227 0.000 1.036 226 V HN 0.349 nan 8.190 nan 0.000 0.481 227 F N 2.709 122.565 119.950 -0.156 0.000 2.440 227 F HA 0.481 4.994 4.527 -0.023 0.000 0.323 227 F C 1.074 176.797 175.800 -0.129 0.000 1.192 227 F CA -0.187 57.718 58.000 -0.160 0.000 1.252 227 F CB 0.424 39.320 39.000 -0.173 0.000 1.214 227 F HN 0.504 nan 8.300 nan 0.000 0.578 228 A N 3.050 125.924 122.820 0.090 0.000 2.454 228 A HA 0.340 4.645 4.320 -0.026 0.000 0.260 228 A C -2.142 175.471 177.584 0.049 0.000 1.106 228 A CA -1.370 50.686 52.037 0.031 0.000 0.780 228 A CB -0.949 18.059 19.000 0.013 0.000 1.044 228 A HN 0.449 nan 8.150 nan 0.000 0.498 229 P HA 0.161 nan 4.420 nan 0.000 0.264 229 P C -2.456 174.879 177.300 0.059 0.000 1.183 229 P CA -0.626 62.500 63.100 0.042 0.000 0.763 229 P CB -0.540 31.181 31.700 0.035 0.000 0.807 230 P HA -0.077 nan 4.420 nan 0.000 0.266 230 P C -0.423 176.945 177.300 0.113 0.000 1.186 230 P CA 0.245 63.389 63.100 0.074 0.000 0.767 230 P CB 0.011 31.738 31.700 0.044 0.000 0.820 231 Y N 3.072 123.388 120.300 0.027 0.000 2.496 231 Y HA 0.039 4.573 4.550 -0.026 0.000 0.334 231 Y C 0.696 176.621 175.900 0.043 0.000 1.080 231 Y CA -0.476 57.647 58.100 0.038 0.000 1.355 231 Y CB 0.113 38.589 38.460 0.026 0.000 1.193 231 Y HN 0.371 nan 8.280 nan 0.000 0.523 232 E N 7.927 127.841 120.200 -0.476 0.000 2.152 232 E HA 0.314 4.649 4.350 -0.026 0.000 0.285 232 E C -2.721 173.396 176.600 -0.806 0.000 1.043 232 E CA -2.107 54.024 56.400 -0.448 0.000 0.839 232 E CB 0.454 30.056 29.700 -0.163 0.000 1.069 232 E HN 0.447 nan 8.360 nan 0.000 0.399 233 P HA 0.014 nan 4.420 nan 0.000 0.269 233 P C -0.228 176.966 177.300 -0.177 0.000 1.215 233 P CA -0.228 62.649 63.100 -0.372 0.000 0.780 233 P CB 0.547 32.168 31.700 -0.131 0.000 0.898 234 L N 3.962 125.147 121.223 -0.064 0.000 2.456 234 L HA 0.156 4.480 4.340 -0.026 0.000 0.272 234 L C -1.657 175.127 176.870 -0.142 0.000 1.189 234 L CA -1.485 53.302 54.840 -0.089 0.000 0.846 234 L CB -0.330 41.690 42.059 -0.065 0.000 1.111 234 L HN 0.323 nan 8.230 nan 0.000 0.475 235 P HA -0.019 nan 4.420 nan 0.000 0.270 235 P C 0.196 177.399 177.300 -0.162 0.000 1.227 235 P CA -0.267 62.717 63.100 -0.193 0.000 0.788 235 P CB 0.593 32.125 31.700 -0.281 0.000 0.926 236 E N 1.020 121.159 120.200 -0.101 0.000 2.031 236 E HA -0.159 4.175 4.350 -0.026 0.000 0.193 236 E C 1.250 177.803 176.600 -0.078 0.000 0.994 236 E CA 1.389 57.748 56.400 -0.069 0.000 0.800 236 E CB -0.778 28.898 29.700 -0.039 0.000 0.752 236 E HN 0.538 nan 8.360 nan 0.000 0.447 237 N N 0.509 119.157 118.700 -0.087 0.000 2.471 237 N HA -0.037 4.688 4.740 -0.026 0.000 0.205 237 N C -0.556 174.885 175.510 -0.115 0.000 1.251 237 N CA 0.109 53.117 53.050 -0.070 0.000 0.843 237 N CB 0.422 38.884 38.487 -0.040 0.000 1.044 237 N HN -0.115 nan 8.380 nan 0.000 0.461 238 V N 0.970 120.770 119.914 -0.191 0.000 2.304 238 V HA 0.281 4.386 4.120 -0.026 0.000 0.278 238 V C -0.056 175.941 176.094 -0.163 0.000 1.018 238 V CA -0.666 61.487 62.300 -0.246 0.000 0.814 238 V CB 0.856 32.356 31.823 -0.538 0.000 1.021 238 V HN 0.080 nan 8.190 nan 0.000 0.440 239 K N 3.293 123.599 120.400 -0.156 0.000 2.185 239 K HA 0.720 5.024 4.320 -0.026 0.000 0.240 239 K C -1.046 175.347 176.600 -0.346 0.000 0.983 239 K CA -0.584 55.562 56.287 -0.235 0.000 0.873 239 K CB 2.016 34.343 32.500 -0.287 0.000 1.118 239 K HN 0.476 nan 8.250 nan 0.000 0.441 240 F N 2.486 122.147 119.950 -0.481 0.000 2.553 240 F HA 0.402 4.914 4.527 -0.025 0.000 0.335 240 F C -1.745 173.844 175.800 -0.351 0.000 1.148 240 F CA -0.740 57.031 58.000 -0.382 0.000 0.963 240 F CB 0.627 39.597 39.000 -0.050 0.000 1.217 240 F HN 0.417 nan 8.300 nan 0.000 0.441 241 Y N 5.759 125.730 120.300 -0.548 0.000 2.330 241 Y HA 0.408 4.943 4.550 -0.026 0.000 0.336 241 Y C -1.007 174.471 175.900 -0.702 0.000 1.036 241 Y CA -1.307 56.478 58.100 -0.524 0.000 1.125 241 Y CB 0.700 39.018 38.460 -0.237 0.000 1.194 241 Y HN 0.590 nan 8.280 nan 0.000 0.469 242 Y N 4.188 124.171 120.300 -0.527 0.000 2.491 242 Y HA 0.399 4.934 4.550 -0.026 0.000 0.334 242 Y C 0.103 175.921 175.900 -0.136 0.000 0.969 242 Y CA -1.402 56.496 58.100 -0.336 0.000 1.241 242 Y CB 0.376 38.700 38.460 -0.228 0.000 1.105 242 Y HN 0.842 nan 8.280 nan 0.000 0.503 243 D N 4.073 124.210 120.400 -0.438 0.000 3.110 243 D HA -0.163 4.462 4.640 -0.026 0.000 0.214 243 D C 1.092 177.260 176.300 -0.221 0.000 1.112 243 D CA 1.670 55.430 54.000 -0.400 0.000 0.927 243 D CB -1.262 39.196 40.800 -0.570 0.000 1.095 243 D HN 1.244 nan 8.370 nan 0.000 0.429 244 G N -0.237 108.468 108.800 -0.159 0.000 2.253 244 G HA2 -0.380 3.565 3.960 -0.026 0.000 0.251 244 G HA3 -0.380 3.565 3.960 -0.026 0.000 0.251 244 G C 0.421 175.258 174.900 -0.104 0.000 0.998 244 G CA 0.648 45.651 45.100 -0.161 0.000 0.621 244 G HN 0.615 nan 8.290 nan 0.000 0.524 245 K N 1.393 121.751 120.400 -0.070 0.000 2.349 245 K HA 0.490 4.794 4.320 -0.026 0.000 0.288 245 K C 0.928 177.569 176.600 0.068 0.000 1.058 245 K CA -0.373 55.908 56.287 -0.010 0.000 0.953 245 K CB 0.790 33.276 32.500 -0.024 0.000 0.997 245 K HN 0.173 nan 8.250 nan 0.000 0.477 246 V N 5.401 125.399 119.914 0.141 0.000 2.673 246 V HA 0.063 4.168 4.120 -0.026 0.000 0.303 246 V C 0.475 176.601 176.094 0.052 0.000 1.046 246 V CA 0.355 62.757 62.300 0.169 0.000 1.126 246 V CB 0.392 32.327 31.823 0.187 0.000 0.934 246 V HN 0.825 nan 8.190 nan 0.000 0.487 247 M N 3.961 123.563 119.600 0.004 0.000 2.433 247 M HA 0.506 4.971 4.480 -0.026 0.000 0.290 247 M C -1.395 174.997 176.300 0.155 0.000 1.173 247 M CA -0.837 54.514 55.300 0.085 0.000 0.905 247 M CB 2.889 35.560 32.600 0.119 0.000 1.692 247 M HN 0.630 nan 8.290 nan 0.000 0.462 248 K N 3.706 124.186 120.400 0.133 0.000 2.464 248 K HA 0.567 4.871 4.320 -0.026 0.000 0.252 248 K C -1.291 175.383 176.600 0.123 0.000 1.000 248 K CA -0.382 55.978 56.287 0.121 0.000 0.951 248 K CB 0.821 33.362 32.500 0.069 0.000 1.183 248 K HN 0.414 nan 8.250 nan 0.000 0.445 249 L N 1.364 122.680 121.223 0.154 0.000 2.436 249 L HA 0.270 4.594 4.340 -0.026 0.000 0.265 249 L C 0.660 177.571 176.870 0.069 0.000 1.168 249 L CA -0.463 54.442 54.840 0.109 0.000 0.815 249 L CB 0.629 42.758 42.059 0.115 0.000 1.109 249 L HN 0.635 nan 8.230 nan 0.000 0.462 250 S N 1.323 117.044 115.700 0.034 0.000 2.573 250 S HA 0.128 4.583 4.470 -0.026 0.000 0.277 250 S C -1.596 173.026 174.600 0.037 0.000 1.346 250 S CA -0.875 57.340 58.200 0.024 0.000 1.034 250 S CB 0.213 63.408 63.200 -0.008 0.000 0.879 250 S HN 0.577 nan 8.310 nan 0.000 0.528 251 P HA -0.157 nan 4.420 nan 0.000 0.216 251 P C 1.145 178.436 177.300 -0.014 0.000 1.150 251 P CA 1.341 64.503 63.100 0.103 0.000 0.843 251 P CB 0.115 31.887 31.700 0.120 0.000 0.787 252 K N -0.426 119.949 120.400 -0.042 0.000 2.155 252 K HA 0.001 4.305 4.320 -0.026 0.000 0.203 252 K C 2.171 178.711 176.600 -0.101 0.000 1.052 252 K CA 1.152 57.380 56.287 -0.097 0.000 0.948 252 K CB -0.301 32.161 32.500 -0.062 0.000 0.728 252 K HN -0.018 nan 8.250 nan 0.000 0.448 253 A N 0.694 123.495 122.820 -0.032 0.000 1.935 253 A HA -0.111 4.193 4.320 -0.026 0.000 0.214 253 A C 1.902 179.556 177.584 0.117 0.000 1.178 253 A CA 1.059 53.152 52.037 0.094 0.000 0.640 253 A CB -0.297 18.714 19.000 0.018 0.000 0.825 253 A HN 0.386 nan 8.150 nan 0.000 0.447 254 E N -0.081 120.124 120.200 0.008 0.000 2.150 254 E HA -0.225 4.110 4.350 -0.026 0.000 0.193 254 E C 1.880 178.357 176.600 -0.204 0.000 0.985 254 E CA 1.199 57.595 56.400 -0.007 0.000 0.814 254 E CB -0.070 29.699 29.700 0.114 0.000 0.752 254 E HN 0.752 nan 8.360 nan 0.000 0.466 255 E N -0.149 119.730 120.200 -0.534 0.000 2.012 255 E HA -0.195 4.139 4.350 -0.026 0.000 0.197 255 E C 2.118 178.036 176.600 -1.136 0.000 1.007 255 E CA 1.821 57.528 56.400 -1.154 0.000 0.816 255 E CB 0.059 29.040 29.700 -1.197 0.000 0.762 255 E HN 0.115 nan 8.360 nan 0.000 0.451 256 V N 1.422 120.816 119.914 -0.866 0.000 2.282 256 V HA -0.348 3.757 4.120 -0.026 0.000 0.249 256 V C 2.454 178.144 176.094 -0.674 0.000 1.057 256 V CA 1.973 63.793 62.300 -0.800 0.000 1.032 256 V CB -1.081 30.545 31.823 -0.328 0.000 0.645 256 V HN 0.489 nan 8.190 nan 0.000 0.447 257 A N 0.954 123.412 122.820 -0.604 0.000 1.927 257 A HA -0.312 3.992 4.320 -0.026 0.000 0.220 257 A C 2.490 179.839 177.584 -0.391 0.000 1.185 257 A CA 3.022 54.717 52.037 -0.570 0.000 0.639 257 A CB -1.190 17.639 19.000 -0.285 0.000 0.820 257 A HN 0.687 nan 8.150 nan 0.000 0.451 258 T N -2.713 111.698 114.554 -0.239 0.000 2.788 258 T HA -0.130 4.205 4.350 -0.026 0.000 0.268 258 T C 1.577 176.276 174.700 -0.002 0.000 1.044 258 T CA 1.344 63.463 62.100 0.033 0.000 1.139 258 T CB -0.554 68.407 68.868 0.155 0.000 0.867 258 T HN 0.243 nan 8.240 nan 0.000 0.454 259 F N 0.955 120.799 119.950 -0.177 0.000 2.126 259 F HA 0.125 4.639 4.527 -0.021 0.000 0.299 259 F C 2.098 177.744 175.800 -0.257 0.000 1.096 259 F CA -0.208 57.672 58.000 -0.199 0.000 1.255 259 F CB -1.468 37.447 39.000 -0.142 0.000 0.997 259 F HN 0.169 nan 8.300 nan 0.000 0.479 260 F N 0.334 120.072 119.950 -0.353 0.000 2.206 260 F HA 0.033 4.546 4.527 -0.023 0.000 0.298 260 F C 2.356 177.863 175.800 -0.489 0.000 1.090 260 F CA 1.043 58.667 58.000 -0.626 0.000 1.323 260 F CB -0.385 37.874 39.000 -1.236 0.000 1.028 260 F HN -0.079 nan 8.300 nan 0.000 0.492 261 A N -0.028 122.652 122.820 -0.232 0.000 1.978 261 A HA -0.238 4.067 4.320 -0.026 0.000 0.220 261 A C 2.165 179.812 177.584 0.105 0.000 1.170 261 A CA 1.933 53.980 52.037 0.018 0.000 0.636 261 A CB -0.595 18.549 19.000 0.241 0.000 0.810 261 A HN 0.424 nan 8.150 nan 0.000 0.448 262 K N -1.266 119.146 120.400 0.019 0.000 2.167 262 K HA 0.126 4.431 4.320 -0.026 0.000 0.203 262 K C 1.309 177.847 176.600 -0.103 0.000 1.052 262 K CA 1.163 57.434 56.287 -0.025 0.000 0.956 262 K CB -0.079 32.330 32.500 -0.152 0.000 0.735 262 K HN 0.492 nan 8.250 nan 0.000 0.451 263 M N 0.935 120.407 119.600 -0.213 0.000 2.530 263 M HA 0.087 4.551 4.480 -0.026 0.000 0.231 263 M C 0.715 176.847 176.300 -0.281 0.000 1.180 263 M CA 0.183 55.322 55.300 -0.268 0.000 0.985 263 M CB 0.465 32.846 32.600 -0.366 0.000 1.623 263 M HN 0.043 nan 8.290 nan 0.000 0.475 264 L N 0.573 121.693 121.223 -0.171 0.000 2.713 264 L HA -0.022 4.303 4.340 -0.026 0.000 0.245 264 L C 0.379 177.254 176.870 0.008 0.000 1.169 264 L CA 0.858 55.662 54.840 -0.060 0.000 0.962 264 L CB -0.119 42.013 42.059 0.122 0.000 1.161 264 L HN 0.301 nan 8.230 nan 0.000 0.427 265 D N -2.010 118.383 120.400 -0.011 0.000 2.556 265 D HA 0.101 4.726 4.640 -0.026 0.000 0.237 265 D C 0.037 176.362 176.300 0.043 0.000 1.296 265 D CA 0.032 54.045 54.000 0.022 0.000 0.807 265 D CB 0.697 41.515 40.800 0.030 0.000 1.084 265 D HN 0.303 nan 8.370 nan 0.000 0.510 266 H N 0.314 119.303 119.070 -0.135 0.000 2.710 266 H HA 0.169 4.709 4.556 -0.027 0.000 0.361 266 H C 0.480 175.696 175.328 -0.186 0.000 1.175 266 H CA -0.341 55.615 56.048 -0.154 0.000 1.206 266 H CB 2.154 31.820 29.762 -0.160 0.000 1.750 266 H HN -0.267 nan 8.280 nan 0.000 0.553 267 E N 1.654 121.416 120.200 -0.730 0.000 2.110 267 E HA -0.152 4.182 4.350 -0.026 0.000 0.193 267 E C 1.515 177.831 176.600 -0.474 0.000 0.988 267 E CA 1.093 57.163 56.400 -0.550 0.000 0.804 267 E CB -0.146 29.181 29.700 -0.623 0.000 0.745 267 E HN 0.582 nan 8.360 nan 0.000 0.458 268 Y N 0.850 120.800 120.300 -0.582 0.000 2.069 268 Y HA -0.301 4.231 4.550 -0.030 0.000 0.278 268 Y C 2.573 177.939 175.900 -0.891 0.000 1.175 268 Y CA 1.666 59.304 58.100 -0.770 0.000 1.134 268 Y CB -0.503 37.354 38.460 -1.005 0.000 0.965 268 Y HN 0.192 nan 8.280 nan 0.000 0.498 269 T N -3.709 110.513 114.554 -0.554 0.000 3.163 269 T HA -0.086 4.248 4.350 -0.026 0.000 0.260 269 T C 1.379 176.104 174.700 0.042 0.000 1.156 269 T CA 1.042 62.983 62.100 -0.265 0.000 1.072 269 T CB -0.630 67.956 68.868 -0.469 0.000 0.937 269 T HN 0.460 nan 8.240 nan 0.000 0.528 270 T N -2.325 112.208 114.554 -0.035 0.000 3.086 270 T HA 0.348 4.682 4.350 -0.026 0.000 0.250 270 T C 0.345 175.086 174.700 0.068 0.000 1.074 270 T CA -0.492 61.628 62.100 0.032 0.000 0.988 270 T CB -0.062 68.789 68.868 -0.029 0.000 0.988 270 T HN 0.167 nan 8.240 nan 0.000 0.530 271 K N 1.604 122.059 120.400 0.092 0.000 2.159 271 K HA 0.390 4.694 4.320 -0.026 0.000 0.266 271 K C 1.110 177.860 176.600 0.251 0.000 0.975 271 K CA -0.643 55.728 56.287 0.139 0.000 0.865 271 K CB 1.398 33.962 32.500 0.107 0.000 1.087 271 K HN 0.008 nan 8.250 nan 0.000 0.446 272 E N 1.482 121.803 120.200 0.201 0.000 2.017 272 E HA -0.202 4.133 4.350 -0.026 0.000 0.193 272 E C 1.830 178.583 176.600 0.254 0.000 0.997 272 E CA 1.320 57.847 56.400 0.211 0.000 0.804 272 E CB -0.337 29.453 29.700 0.150 0.000 0.757 272 E HN 0.376 nan 8.360 nan 0.000 0.448 273 I N 1.339 122.053 120.570 0.240 0.000 2.145 273 I HA -0.274 3.881 4.170 -0.026 0.000 0.244 273 I C 2.313 178.617 176.117 0.312 0.000 1.075 273 I CA 1.536 62.985 61.300 0.249 0.000 1.332 273 I CB -1.102 37.043 38.000 0.242 0.000 1.033 273 I HN 0.130 nan 8.210 nan 0.000 0.410 274 F N 1.270 121.360 119.950 0.233 0.000 2.026 274 F HA -0.233 4.278 4.527 -0.027 0.000 0.296 274 F C 2.736 178.739 175.800 0.339 0.000 1.133 274 F CA 2.087 60.246 58.000 0.265 0.000 1.188 274 F CB -0.540 38.616 39.000 0.260 0.000 0.968 274 F HN -0.059 nan 8.300 nan 0.000 0.476 275 R N -0.022 120.814 120.500 0.560 0.000 2.120 275 R HA -0.192 4.132 4.340 -0.026 0.000 0.234 275 R C 2.140 178.681 176.300 0.401 0.000 1.123 275 R CA 1.568 57.992 56.100 0.539 0.000 0.975 275 R CB -0.370 30.226 30.300 0.493 0.000 0.866 275 R HN 0.194 nan 8.270 nan 0.000 0.446 276 K N 0.973 121.549 120.400 0.293 0.000 2.001 276 K HA -0.090 4.215 4.320 -0.026 0.000 0.208 276 K C 1.571 178.298 176.600 0.213 0.000 1.048 276 K CA 1.643 58.066 56.287 0.226 0.000 0.932 276 K CB -0.155 32.451 32.500 0.177 0.000 0.715 276 K HN 0.054 nan 8.250 nan 0.000 0.437 277 N N -0.125 118.680 118.700 0.174 0.000 2.188 277 N HA -0.130 4.595 4.740 -0.026 0.000 0.184 277 N C 1.665 177.241 175.510 0.110 0.000 1.018 277 N CA 1.278 54.397 53.050 0.115 0.000 0.858 277 N CB -0.368 38.168 38.487 0.081 0.000 0.989 277 N HN 0.258 nan 8.380 nan 0.000 0.426 278 F N 1.378 121.311 119.950 -0.029 0.000 2.069 278 F HA -0.172 4.340 4.527 -0.026 0.000 0.298 278 F C 2.234 178.138 175.800 0.174 0.000 1.113 278 F CA 1.132 59.124 58.000 -0.014 0.000 1.214 278 F CB -0.816 38.153 39.000 -0.051 0.000 0.978 278 F HN -0.094 nan 8.300 nan 0.000 0.474 279 F N 1.658 121.510 119.950 -0.163 0.000 2.069 279 F HA -0.184 4.327 4.527 -0.026 0.000 0.298 279 F C 2.700 178.416 175.800 -0.140 0.000 1.113 279 F CA 2.439 60.325 58.000 -0.190 0.000 1.214 279 F CB -0.765 38.278 39.000 0.072 0.000 0.978 279 F HN 0.011 nan 8.300 nan 0.000 0.474 280 K N 0.089 120.533 120.400 0.074 0.000 2.044 280 K HA -0.260 4.045 4.320 -0.026 0.000 0.210 280 K C 1.745 178.267 176.600 -0.131 0.000 1.049 280 K CA 2.265 58.543 56.287 -0.015 0.000 0.927 280 K CB -0.515 32.017 32.500 0.053 0.000 0.713 280 K HN 0.235 nan 8.250 nan 0.000 0.443 281 D N -0.473 119.860 120.400 -0.112 0.000 2.144 281 D HA -0.144 4.480 4.640 -0.026 0.000 0.200 281 D C 1.459 177.678 176.300 -0.135 0.000 0.978 281 D CA 0.681 54.621 54.000 -0.101 0.000 0.833 281 D CB -0.306 40.466 40.800 -0.046 0.000 0.961 281 D HN 0.402 nan 8.370 nan 0.000 0.470 282 W N 2.063 123.042 121.300 -0.535 0.000 2.425 282 W HA 0.016 4.661 4.660 -0.024 0.000 0.277 282 W C 1.974 178.155 176.519 -0.562 0.000 1.231 282 W CA 0.659 57.632 57.345 -0.619 0.000 1.248 282 W CB -0.209 28.639 29.460 -1.020 0.000 1.117 282 W HN -0.150 nan 8.180 nan 0.000 0.568 283 R N 0.207 120.332 120.500 -0.625 0.000 2.148 283 R HA -0.120 4.204 4.340 -0.026 0.000 0.227 283 R C 1.986 178.053 176.300 -0.388 0.000 1.103 283 R CA 1.341 57.050 56.100 -0.652 0.000 0.983 283 R CB -0.112 29.868 30.300 -0.534 0.000 0.874 283 R HN 0.175 nan 8.270 nan 0.000 0.451 284 K N 0.163 120.406 120.400 -0.262 0.000 2.167 284 K HA -0.049 4.255 4.320 -0.026 0.000 0.203 284 K C 0.992 177.498 176.600 -0.157 0.000 1.052 284 K CA 0.730 56.915 56.287 -0.170 0.000 0.956 284 K CB 0.255 32.688 32.500 -0.112 0.000 0.735 284 K HN 0.019 nan 8.250 nan 0.000 0.451 285 E N 0.465 120.568 120.200 -0.162 0.000 2.320 285 E HA 0.093 4.427 4.350 -0.026 0.000 0.189 285 E C -0.145 176.349 176.600 -0.176 0.000 1.100 285 E CA 0.314 56.643 56.400 -0.118 0.000 1.009 285 E CB 0.079 29.756 29.700 -0.037 0.000 1.145 285 E HN 0.307 nan 8.360 nan 0.000 0.454 286 M N 0.670 120.121 119.600 -0.247 0.000 2.393 286 M HA 0.147 4.612 4.480 -0.026 0.000 0.316 286 M C 0.262 176.446 176.300 -0.194 0.000 1.087 286 M CA -0.548 54.582 55.300 -0.283 0.000 0.937 286 M CB 2.171 34.494 32.600 -0.463 0.000 1.668 286 M HN -0.122 nan 8.290 nan 0.000 0.438 287 T N -0.375 114.087 114.554 -0.153 0.000 2.898 287 T HA 0.189 4.523 4.350 -0.026 0.000 0.301 287 T C 0.742 175.374 174.700 -0.113 0.000 1.049 287 T CA -0.170 61.864 62.100 -0.109 0.000 1.095 287 T CB 0.437 69.258 68.868 -0.078 0.000 0.976 287 T HN 0.775 nan 8.240 nan 0.000 0.539 288 N N 1.036 119.684 118.700 -0.087 0.000 2.096 288 N HA -0.198 4.527 4.740 -0.026 0.000 0.195 288 N C 1.747 177.213 175.510 -0.074 0.000 1.017 288 N CA 1.742 54.745 53.050 -0.078 0.000 0.870 288 N CB -0.312 38.141 38.487 -0.056 0.000 1.024 288 N HN 0.854 nan 8.380 nan 0.000 0.434 289 E N 1.019 121.181 120.200 -0.063 0.000 2.026 289 E HA -0.260 4.075 4.350 -0.026 0.000 0.206 289 E C 1.670 178.227 176.600 -0.071 0.000 1.028 289 E CA 1.909 58.278 56.400 -0.052 0.000 0.845 289 E CB -0.016 29.661 29.700 -0.038 0.000 0.772 289 E HN 0.463 nan 8.360 nan 0.000 0.462 290 E N 0.436 120.575 120.200 -0.102 0.000 2.031 290 E HA -0.207 4.127 4.350 -0.026 0.000 0.193 290 E C 2.245 178.718 176.600 -0.211 0.000 0.994 290 E CA 0.977 57.284 56.400 -0.154 0.000 0.800 290 E CB -0.236 29.346 29.700 -0.196 0.000 0.752 290 E HN 0.139 nan 8.360 nan 0.000 0.447 291 K N 0.686 120.954 120.400 -0.220 0.000 2.049 291 K HA -0.239 4.065 4.320 -0.026 0.000 0.219 291 K C 2.095 178.603 176.600 -0.152 0.000 1.056 291 K CA 1.798 57.951 56.287 -0.223 0.000 0.946 291 K CB -0.227 32.169 32.500 -0.173 0.000 0.723 291 K HN 0.092 nan 8.250 nan 0.000 0.453 292 N N 0.248 118.889 118.700 -0.099 0.000 2.166 292 N HA -0.137 4.588 4.740 -0.026 0.000 0.186 292 N C 1.941 177.432 175.510 -0.031 0.000 1.019 292 N CA 1.265 54.284 53.050 -0.052 0.000 0.856 292 N CB -0.257 38.210 38.487 -0.034 0.000 0.993 292 N HN 0.036 nan 8.380 nan 0.000 0.426 293 I N 0.996 121.538 120.570 -0.047 0.000 2.141 293 I HA -0.067 4.087 4.170 -0.026 0.000 0.236 293 I C 1.234 177.330 176.117 -0.036 0.000 1.071 293 I CA 0.277 61.581 61.300 0.007 0.000 1.345 293 I CB -1.017 36.990 38.000 0.011 0.000 1.066 293 I HN -0.012 nan 8.210 nan 0.000 0.406 294 I N 1.795 122.183 120.570 -0.304 0.000 2.406 294 I HA 0.206 4.361 4.170 -0.026 0.000 0.293 294 I C 1.446 177.503 176.117 -0.101 0.000 1.101 294 I CA 0.333 61.281 61.300 -0.586 0.000 1.334 294 I CB -1.123 36.455 38.000 -0.702 0.000 1.421 294 I HN 0.584 nan 8.210 nan 0.000 0.513 295 T N 0.878 115.494 114.554 0.103 0.000 2.990 295 T HA 0.181 4.515 4.350 -0.026 0.000 0.249 295 T C 0.455 175.220 174.700 0.107 0.000 1.039 295 T CA 0.347 62.556 62.100 0.181 0.000 1.036 295 T CB -0.199 68.747 68.868 0.130 0.000 0.994 295 T HN 0.781 nan 8.240 nan 0.000 0.489 296 N N -0.085 118.620 118.700 0.008 0.000 2.329 296 N HA 0.479 5.203 4.740 -0.026 0.000 0.282 296 N C 0.267 175.586 175.510 -0.319 0.000 1.198 296 N CA -1.029 51.755 53.050 -0.444 0.000 0.790 296 N CB 1.638 40.031 38.487 -0.157 0.000 1.579 296 N HN -0.034 nan 8.380 nan 0.000 0.475 297 L N 1.117 121.991 121.223 -0.581 0.000 2.131 297 L HA 0.266 4.591 4.340 -0.026 0.000 0.206 297 L C 1.498 178.480 176.870 0.187 0.000 1.087 297 L CA 1.618 56.502 54.840 0.073 0.000 0.767 297 L CB -0.779 41.389 42.059 0.181 0.000 0.917 297 L HN 0.736 nan 8.230 nan 0.000 0.441 298 S N -0.388 115.366 115.700 0.089 0.000 2.442 298 S HA -0.096 4.359 4.470 -0.026 0.000 0.236 298 S C 1.816 176.488 174.600 0.119 0.000 1.007 298 S CA 0.834 59.103 58.200 0.116 0.000 0.965 298 S CB -0.285 62.958 63.200 0.071 0.000 0.773 298 S HN 0.410 nan 8.310 nan 0.000 0.504 299 K N 0.444 120.940 120.400 0.159 0.000 2.400 299 K HA 0.123 4.428 4.320 -0.026 0.000 0.194 299 K C 0.311 177.006 176.600 0.157 0.000 1.033 299 K CA 0.070 56.412 56.287 0.092 0.000 1.021 299 K CB -0.049 32.441 32.500 -0.016 0.000 0.808 299 K HN 0.359 nan 8.250 nan 0.000 0.505 300 C N 1.894 121.374 119.300 0.300 0.000 2.536 300 C HA 0.231 4.675 4.460 -0.026 0.000 0.396 300 C C 0.425 175.373 174.990 -0.069 0.000 1.279 300 C CA -1.179 57.954 59.018 0.192 0.000 2.148 300 C CB 0.388 28.298 27.740 0.282 0.000 2.584 300 C HN 0.278 nan 8.230 nan 0.000 0.579 301 D N 0.621 120.933 120.400 -0.147 0.000 2.454 301 D HA 0.366 4.990 4.640 -0.026 0.000 0.247 301 D C -0.238 176.116 176.300 0.089 0.000 1.129 301 D CA -0.475 53.527 54.000 0.004 0.000 0.877 301 D CB 0.430 41.313 40.800 0.139 0.000 1.082 301 D HN 0.446 nan 8.370 nan 0.000 0.537 302 F N 0.934 121.125 119.950 0.401 0.000 2.727 302 F HA 0.014 4.527 4.527 -0.024 0.000 0.302 302 F C 2.550 178.509 175.800 0.265 0.000 1.097 302 F CA 0.205 58.421 58.000 0.360 0.000 1.330 302 F CB -0.204 38.991 39.000 0.325 0.000 1.084 302 F HN 0.326 nan 8.300 nan 0.000 0.578 303 T N -2.274 112.507 114.554 0.380 0.000 2.778 303 T HA -0.265 4.069 4.350 -0.026 0.000 0.269 303 T C 1.814 176.657 174.700 0.239 0.000 1.050 303 T CA 1.367 63.638 62.100 0.285 0.000 1.137 303 T CB -0.238 68.766 68.868 0.227 0.000 0.860 303 T HN 0.304 nan 8.240 nan 0.000 0.468 304 Q N 0.435 120.378 119.800 0.239 0.000 2.083 304 Q HA 0.116 4.440 4.340 -0.026 0.000 0.198 304 Q C 2.508 178.580 176.000 0.120 0.000 0.969 304 Q CA 1.246 57.150 55.803 0.168 0.000 0.838 304 Q CB -0.251 28.569 28.738 0.137 0.000 0.900 304 Q HN 0.625 nan 8.270 nan 0.000 0.436 305 M N -0.275 119.411 119.600 0.144 0.000 2.159 305 M HA -0.142 4.322 4.480 -0.026 0.000 0.263 305 M C 2.423 178.775 176.300 0.087 0.000 1.063 305 M CA 1.007 56.348 55.300 0.069 0.000 1.110 305 M CB -0.301 32.417 32.600 0.196 0.000 1.374 305 M HN 0.035 nan 8.290 nan 0.000 0.411 306 S N 0.392 116.224 115.700 0.221 0.000 2.351 306 S HA -0.216 4.239 4.470 -0.026 0.000 0.220 306 S C 1.889 176.585 174.600 0.160 0.000 1.035 306 S CA 1.645 59.983 58.200 0.229 0.000 1.031 306 S CB -0.196 63.140 63.200 0.226 0.000 0.928 306 S HN 0.497 nan 8.310 nan 0.000 0.433 307 Q N -1.009 118.874 119.800 0.138 0.000 2.152 307 Q HA -0.203 4.121 4.340 -0.026 0.000 0.206 307 Q C 1.922 177.975 176.000 0.088 0.000 0.985 307 Q CA 2.100 57.968 55.803 0.108 0.000 0.863 307 Q CB -0.379 28.424 28.738 0.109 0.000 0.904 307 Q HN 0.776 nan 8.270 nan 0.000 0.422 308 Y N 0.170 120.412 120.300 -0.096 0.000 2.089 308 Y HA -0.246 4.289 4.550 -0.025 0.000 0.282 308 Y C 1.611 177.420 175.900 -0.150 0.000 1.139 308 Y CA 1.506 59.484 58.100 -0.203 0.000 1.123 308 Y CB -0.446 37.761 38.460 -0.422 0.000 0.980 308 Y HN 0.025 nan 8.280 nan 0.000 0.493 309 F N 0.707 120.553 119.950 -0.174 0.000 2.293 309 F HA -0.076 4.437 4.527 -0.023 0.000 0.300 309 F C 2.227 177.929 175.800 -0.164 0.000 1.086 309 F CA 1.365 59.202 58.000 -0.271 0.000 1.375 309 F CB -0.732 38.215 39.000 -0.088 0.000 1.045 309 F HN 0.014 nan 8.300 nan 0.000 0.516 310 K N 0.088 120.535 120.400 0.080 0.000 2.097 310 K HA -0.088 4.217 4.320 -0.026 0.000 0.206 310 K C 2.351 178.952 176.600 0.002 0.000 1.049 310 K CA 1.126 57.441 56.287 0.045 0.000 0.933 310 K CB -0.417 32.119 32.500 0.059 0.000 0.717 310 K HN 0.224 nan 8.250 nan 0.000 0.442 311 A N 1.495 124.297 122.820 -0.029 0.000 1.873 311 A HA -0.194 4.111 4.320 -0.026 0.000 0.215 311 A C 2.092 179.632 177.584 -0.073 0.000 1.186 311 A CA 1.162 53.178 52.037 -0.035 0.000 0.616 311 A CB -0.416 18.578 19.000 -0.010 0.000 0.823 311 A HN 0.230 nan 8.150 nan 0.000 0.442 312 Q N -0.776 118.919 119.800 -0.176 0.000 2.112 312 Q HA -0.182 4.142 4.340 -0.026 0.000 0.206 312 Q C 2.220 178.184 176.000 -0.059 0.000 0.987 312 Q CA 2.150 57.860 55.803 -0.155 0.000 0.858 312 Q CB -0.609 27.988 28.738 -0.236 0.000 0.905 312 Q HN 0.663 nan 8.270 nan 0.000 0.420 313 T N 0.715 115.248 114.554 -0.035 0.000 2.708 313 T HA -0.163 4.172 4.350 -0.026 0.000 0.266 313 T C 1.708 176.400 174.700 -0.014 0.000 1.037 313 T CA 1.555 63.644 62.100 -0.018 0.000 1.146 313 T CB -0.146 68.717 68.868 -0.009 0.000 0.865 313 T HN 0.241 nan 8.240 nan 0.000 0.435 314 E N 1.267 121.461 120.200 -0.011 0.000 2.110 314 E HA -0.003 4.332 4.350 -0.026 0.000 0.193 314 E C 2.163 178.762 176.600 -0.003 0.000 0.988 314 E CA 1.252 57.650 56.400 -0.003 0.000 0.804 314 E CB -0.491 29.210 29.700 0.002 0.000 0.745 314 E HN 0.435 nan 8.360 nan 0.000 0.458 315 A N 1.191 124.006 122.820 -0.008 0.000 1.930 315 A HA -0.188 4.117 4.320 -0.026 0.000 0.217 315 A C 2.181 179.765 177.584 -0.001 0.000 1.175 315 A CA 1.775 53.810 52.037 -0.003 0.000 0.627 315 A CB -0.638 18.359 19.000 -0.005 0.000 0.815 315 A HN 0.353 nan 8.150 nan 0.000 0.443 316 R N -0.699 119.797 120.500 -0.006 0.000 2.307 316 R HA 0.083 4.408 4.340 -0.026 0.000 0.199 316 R C 1.507 177.806 176.300 -0.001 0.000 1.000 316 R CA 1.385 57.483 56.100 -0.002 0.000 1.023 316 R CB -0.223 30.073 30.300 -0.006 0.000 0.908 316 R HN 0.304 nan 8.270 nan 0.000 0.473 317 K N 0.279 120.678 120.400 -0.002 0.000 2.305 317 K HA 0.002 4.307 4.320 -0.026 0.000 0.199 317 K C 0.707 177.309 176.600 0.004 0.000 1.047 317 K CA 0.871 57.158 56.287 0.000 0.000 0.976 317 K CB 0.517 33.016 32.500 -0.001 0.000 0.765 317 K HN 0.091 nan 8.250 nan 0.000 0.474 318 Q N -0.543 119.260 119.800 0.005 0.000 2.084 318 Q HA 0.288 4.613 4.340 -0.026 0.000 0.230 318 Q C -0.852 175.153 176.000 0.009 0.000 0.806 318 Q CA -0.119 55.688 55.803 0.007 0.000 1.083 318 Q CB 0.605 29.348 28.738 0.008 0.000 1.208 318 Q HN 0.186 nan 8.270 nan 0.000 0.462 319 M N -0.055 119.551 119.600 0.009 0.000 2.184 319 M HA 0.129 4.594 4.480 -0.026 0.000 0.296 319 M C 0.622 176.929 176.300 0.012 0.000 1.165 319 M CA -0.182 55.125 55.300 0.011 0.000 1.175 319 M CB 0.270 32.877 32.600 0.012 0.000 1.392 319 M HN 0.113 nan 8.290 nan 0.000 0.457 320 S N 0.033 115.741 115.700 0.013 0.000 2.506 320 S HA 0.079 4.534 4.470 -0.026 0.000 0.291 320 S C 0.621 175.229 174.600 0.013 0.000 1.230 320 S CA -0.499 57.708 58.200 0.013 0.000 1.107 320 S CB 0.196 63.405 63.200 0.014 0.000 0.942 320 S HN 0.707 nan 8.310 nan 0.000 0.502 321 K N 2.203 122.611 120.400 0.013 0.000 2.163 321 K HA -0.239 4.065 4.320 -0.026 0.000 0.210 321 K C 2.159 178.768 176.600 0.014 0.000 1.048 321 K CA 1.927 58.222 56.287 0.013 0.000 0.928 321 K CB -0.143 32.365 32.500 0.012 0.000 0.716 321 K HN 0.820 nan 8.250 nan 0.000 0.459 322 E N 0.834 121.042 120.200 0.014 0.000 2.085 322 E HA -0.268 4.067 4.350 -0.026 0.000 0.194 322 E C 2.007 178.616 176.600 0.017 0.000 0.994 322 E CA 1.395 57.804 56.400 0.015 0.000 0.801 322 E CB 0.065 29.774 29.700 0.014 0.000 0.743 322 E HN 0.336 nan 8.360 nan 0.000 0.453 323 E N 1.248 121.458 120.200 0.017 0.000 2.158 323 E HA -0.159 4.176 4.350 -0.026 0.000 0.191 323 E C 1.789 178.401 176.600 0.019 0.000 0.982 323 E CA 0.803 57.214 56.400 0.018 0.000 0.823 323 E CB -0.115 29.596 29.700 0.018 0.000 0.766 323 E HN 0.192 nan 8.360 nan 0.000 0.468 324 K N 0.485 120.896 120.400 0.018 0.000 2.074 324 K HA -0.178 4.126 4.320 -0.026 0.000 0.209 324 K C 2.330 178.943 176.600 0.022 0.000 1.048 324 K CA 1.399 57.697 56.287 0.018 0.000 0.926 324 K CB -0.370 32.139 32.500 0.016 0.000 0.713 324 K HN 0.124 nan 8.250 nan 0.000 0.444 325 L N 2.010 123.246 121.223 0.021 0.000 2.079 325 L HA -0.189 4.136 4.340 -0.026 0.000 0.210 325 L C 2.170 179.056 176.870 0.027 0.000 1.081 325 L CA 1.817 56.671 54.840 0.024 0.000 0.752 325 L CB -0.279 41.792 42.059 0.021 0.000 0.896 325 L HN 0.038 nan 8.230 nan 0.000 0.433 326 K N -0.829 119.586 120.400 0.026 0.000 2.155 326 K HA -0.088 4.216 4.320 -0.026 0.000 0.203 326 K C 1.961 178.581 176.600 0.034 0.000 1.052 326 K CA 1.611 57.916 56.287 0.029 0.000 0.948 326 K CB 0.010 32.526 32.500 0.027 0.000 0.728 326 K HN 0.433 nan 8.250 nan 0.000 0.448 327 I N 0.111 120.700 120.570 0.031 0.000 2.546 327 I HA -0.041 4.114 4.170 -0.026 0.000 0.255 327 I C 2.328 178.469 176.117 0.040 0.000 1.163 327 I CA 0.871 62.191 61.300 0.034 0.000 1.457 327 I CB -0.933 37.083 38.000 0.027 0.000 1.092 327 I HN 0.190 nan 8.210 nan 0.000 0.434 328 K N 0.669 121.091 120.400 0.038 0.000 2.228 328 K HA -0.122 4.183 4.320 -0.026 0.000 0.202 328 K C 2.096 178.726 176.600 0.050 0.000 1.051 328 K CA 1.207 57.520 56.287 0.043 0.000 0.960 328 K CB 0.030 32.552 32.500 0.037 0.000 0.743 328 K HN 0.594 nan 8.250 nan 0.000 0.458 329 E N 0.566 120.793 120.200 0.045 0.000 2.016 329 E HA -0.146 4.188 4.350 -0.026 0.000 0.190 329 E C 1.825 178.459 176.600 0.057 0.000 0.985 329 E CA 0.979 57.407 56.400 0.047 0.000 0.802 329 E CB 0.095 29.818 29.700 0.038 0.000 0.762 329 E HN 0.307 nan 8.360 nan 0.000 0.448 330 E N 0.728 120.962 120.200 0.056 0.000 2.114 330 E HA -0.229 4.106 4.350 -0.026 0.000 0.199 330 E C 1.988 178.640 176.600 0.086 0.000 1.008 330 E CA 1.019 57.459 56.400 0.067 0.000 0.810 330 E CB -0.047 29.688 29.700 0.059 0.000 0.739 330 E HN 0.120 nan 8.360 nan 0.000 0.456 331 N N 0.614 119.364 118.700 0.084 0.000 2.043 331 N HA -0.210 4.515 4.740 -0.026 0.000 0.193 331 N C 1.794 177.379 175.510 0.125 0.000 1.037 331 N CA 1.326 54.441 53.050 0.108 0.000 0.851 331 N CB -0.295 38.246 38.487 0.089 0.000 1.027 331 N HN 0.109 nan 8.380 nan 0.000 0.422 332 E N 1.200 121.460 120.200 0.099 0.000 2.085 332 E HA -0.131 4.204 4.350 -0.026 0.000 0.194 332 E C 1.777 178.432 176.600 0.092 0.000 0.994 332 E CA 1.458 57.916 56.400 0.096 0.000 0.801 332 E CB -0.162 29.582 29.700 0.074 0.000 0.743 332 E HN 0.216 nan 8.360 nan 0.000 0.453 333 K N -0.746 119.704 120.400 0.083 0.000 2.097 333 K HA -0.074 4.230 4.320 -0.026 0.000 0.206 333 K C 1.876 178.538 176.600 0.102 0.000 1.049 333 K CA 0.853 57.185 56.287 0.076 0.000 0.933 333 K CB -0.184 32.358 32.500 0.070 0.000 0.717 333 K HN 0.124 nan 8.250 nan 0.000 0.442 334 L N 0.916 122.225 121.223 0.142 0.000 2.083 334 L HA -0.164 4.161 4.340 -0.026 0.000 0.209 334 L C 1.968 178.877 176.870 0.065 0.000 1.083 334 L CA 1.399 56.361 54.840 0.203 0.000 0.752 334 L CB -0.837 41.374 42.059 0.255 0.000 0.899 334 L HN 0.274 nan 8.230 nan 0.000 0.433 335 L N 0.023 121.270 121.223 0.041 0.000 2.017 335 L HA -0.217 4.108 4.340 -0.026 0.000 0.208 335 L C 2.555 179.443 176.870 0.030 0.000 1.073 335 L CA 2.030 56.816 54.840 -0.090 0.000 0.745 335 L CB -1.009 41.108 42.059 0.097 0.000 0.894 335 L HN 0.364 nan 8.230 nan 0.000 0.432 336 K N -0.232 120.229 120.400 0.102 0.000 2.148 336 K HA -0.218 4.087 4.320 -0.026 0.000 0.204 336 K C 1.941 178.554 176.600 0.021 0.000 1.050 336 K CA 1.809 58.148 56.287 0.087 0.000 0.942 336 K CB -0.062 32.443 32.500 0.007 0.000 0.724 336 K HN 0.220 nan 8.250 nan 0.000 0.446 337 E N -1.054 119.122 120.200 -0.040 0.000 2.075 337 E HA 0.015 4.350 4.350 -0.026 0.000 0.190 337 E C 0.875 177.257 176.600 -0.363 0.000 0.969 337 E CA 1.091 57.362 56.400 -0.215 0.000 0.815 337 E CB 0.007 29.556 29.700 -0.251 0.000 0.776 337 E HN 0.485 nan 8.360 nan 0.000 0.457 338 Y N -1.824 118.400 120.300 -0.127 0.000 2.445 338 Y HA 0.368 4.902 4.550 -0.027 0.000 0.247 338 Y C 1.777 177.401 175.900 -0.459 0.000 1.129 338 Y CA 0.206 58.204 58.100 -0.171 0.000 1.251 338 Y CB 0.935 39.357 38.460 -0.062 0.000 1.176 338 Y HN 0.130 nan 8.280 nan 0.000 0.522 339 G N -0.608 107.819 108.800 -0.622 0.000 2.712 339 G HA2 0.037 3.982 3.960 -0.026 0.000 0.212 339 G HA3 0.037 3.982 3.960 -0.026 0.000 0.212 339 G C -0.001 174.532 174.900 -0.611 0.000 1.142 339 G CA 0.330 44.824 45.100 -1.010 0.000 0.789 339 G HN 0.125 nan 8.290 nan 0.000 0.535 340 F N -0.765 119.073 119.950 -0.187 0.000 2.579 340 F HA 0.620 5.135 4.527 -0.019 0.000 0.324 340 F C 0.453 176.225 175.800 -0.046 0.000 1.058 340 F CA -1.112 56.839 58.000 -0.082 0.000 0.944 340 F CB 1.916 40.877 39.000 -0.066 0.000 1.245 340 F HN 0.110 nan 8.300 nan 0.000 0.477 341 C N -0.313 119.093 119.300 0.177 0.000 3.323 341 C HA 0.900 5.345 4.460 -0.026 0.000 0.324 341 C C -1.184 173.874 174.990 0.115 0.000 1.428 341 C CA -0.852 58.230 59.018 0.107 0.000 1.368 341 C CB 1.317 29.076 27.740 0.032 0.000 1.731 341 C HN 0.603 nan 8.230 nan 0.000 0.455 342 I N 2.385 123.008 120.570 0.089 0.000 2.405 342 I HA 0.475 4.629 4.170 -0.026 0.000 0.280 342 I C 0.082 176.270 176.117 0.118 0.000 1.027 342 I CA -0.090 61.299 61.300 0.148 0.000 1.161 342 I CB 0.445 38.594 38.000 0.249 0.000 1.300 342 I HN 0.920 nan 8.210 nan 0.000 0.463 343 M N 4.550 124.214 119.600 0.108 0.000 2.238 343 M HA 0.382 4.847 4.480 -0.026 0.000 0.350 343 M C 0.762 177.190 176.300 0.214 0.000 1.138 343 M CA 0.373 55.720 55.300 0.078 0.000 1.040 343 M CB 0.561 33.176 32.600 0.025 0.000 1.639 343 M HN 0.737 nan 8.290 nan 0.000 0.451 344 D N 2.282 122.861 120.400 0.298 0.000 4.049 344 D HA -0.321 4.304 4.640 -0.026 0.000 0.154 344 D C 0.022 176.392 176.300 0.116 0.000 0.764 344 D CA 2.048 56.214 54.000 0.278 0.000 1.058 344 D CB -0.536 40.425 40.800 0.269 0.000 0.472 344 D HN 0.830 nan 8.370 nan 0.000 0.449 345 N N 1.368 120.055 118.700 -0.021 0.000 2.214 345 N HA 0.044 4.769 4.740 -0.026 0.000 0.214 345 N C -0.118 175.028 175.510 -0.606 0.000 1.132 345 N CA 0.270 53.127 53.050 -0.322 0.000 0.856 345 N CB 0.685 38.924 38.487 -0.413 0.000 1.020 345 N HN 0.433 nan 8.380 nan 0.000 0.509 346 H N -0.348 118.758 119.070 0.061 0.000 2.960 346 H HA 0.262 4.803 4.556 -0.025 0.000 0.338 346 H C -0.586 174.792 175.328 0.083 0.000 1.261 346 H CA -0.582 55.502 56.048 0.060 0.000 1.136 346 H CB 1.911 31.715 29.762 0.069 0.000 1.875 346 H HN -0.239 nan 8.280 nan 0.000 0.550 347 K N 2.169 122.708 120.400 0.233 0.000 2.291 347 K HA 0.133 4.438 4.320 -0.026 0.000 0.242 347 K C -0.607 176.150 176.600 0.262 0.000 1.098 347 K CA -0.202 56.200 56.287 0.192 0.000 1.036 347 K CB 0.204 32.764 32.500 0.101 0.000 1.655 347 K HN 0.473 nan 8.250 nan 0.000 0.432 348 E N 2.096 122.431 120.200 0.225 0.000 2.313 348 E HA 0.082 4.416 4.350 -0.026 0.000 0.272 348 E C -0.030 176.664 176.600 0.158 0.000 1.038 348 E CA -0.567 55.948 56.400 0.191 0.000 0.863 348 E CB 1.484 31.254 29.700 0.118 0.000 1.060 348 E HN 0.336 nan 8.360 nan 0.000 0.402 349 R N 1.083 121.612 120.500 0.048 0.000 2.490 349 R HA 0.214 4.539 4.340 -0.026 0.000 0.278 349 R C -0.684 175.515 176.300 -0.168 0.000 1.069 349 R CA -0.213 55.719 56.100 -0.281 0.000 1.080 349 R CB 0.497 30.541 30.300 -0.427 0.000 1.030 349 R HN 0.266 nan 8.270 nan 0.000 0.491 350 I N 3.811 124.257 120.570 -0.206 0.000 2.396 350 I HA 0.395 4.549 4.170 -0.026 0.000 0.292 350 I C 1.345 177.492 176.117 0.051 0.000 0.999 350 I CA -0.025 61.249 61.300 -0.044 0.000 1.310 350 I CB 0.089 38.091 38.000 0.003 0.000 1.404 350 I HN 1.029 nan 8.210 nan 0.000 0.496 351 A N 4.547 127.400 122.820 0.054 0.000 1.861 351 A HA -0.012 4.293 4.320 -0.026 0.000 0.214 351 A C 1.212 178.826 177.584 0.050 0.000 1.322 351 A CA 0.934 53.000 52.037 0.048 0.000 0.601 351 A CB -0.463 18.549 19.000 0.020 0.000 0.966 351 A HN 0.910 nan 8.150 nan 0.000 0.471 352 N N 1.058 119.761 118.700 0.006 0.000 3.188 352 N HA 0.197 4.921 4.740 -0.026 0.000 0.279 352 N C 0.183 175.647 175.510 -0.077 0.000 1.213 352 N CA -0.027 52.965 53.050 -0.096 0.000 1.138 352 N CB 0.186 38.646 38.487 -0.045 0.000 1.417 352 N HN 0.536 nan 8.380 nan 0.000 0.526 353 F N -0.293 119.636 119.950 -0.035 0.000 2.558 353 F HA 0.291 4.804 4.527 -0.023 0.000 0.298 353 F C 0.421 176.173 175.800 -0.080 0.000 1.119 353 F CA -0.365 57.609 58.000 -0.043 0.000 1.451 353 F CB -0.100 38.889 39.000 -0.018 0.000 1.091 353 F HN -0.092 nan 8.300 nan 0.000 0.563 354 K N 1.788 121.897 120.400 -0.486 0.000 2.258 354 K HA 0.325 4.629 4.320 -0.026 0.000 0.284 354 K C -0.113 176.355 176.600 -0.220 0.000 1.051 354 K CA -0.479 55.610 56.287 -0.331 0.000 0.923 354 K CB 1.381 33.632 32.500 -0.414 0.000 1.046 354 K HN 0.024 nan 8.250 nan 0.000 0.474 355 I N 2.313 122.743 120.570 -0.235 0.000 2.993 355 I HA -0.075 4.080 4.170 -0.026 0.000 0.286 355 I C 0.751 176.777 176.117 -0.152 0.000 1.215 355 I CA -0.138 61.005 61.300 -0.262 0.000 1.393 355 I CB 0.664 38.431 38.000 -0.388 0.000 1.371 355 I HN 0.660 nan 8.210 nan 0.000 0.602 356 E N 5.433 125.582 120.200 -0.084 0.000 2.265 356 E HA 0.203 4.537 4.350 -0.026 0.000 0.272 356 E C -2.239 174.330 176.600 -0.051 0.000 1.067 356 E CA -1.182 55.223 56.400 0.008 0.000 0.900 356 E CB 0.576 30.399 29.700 0.204 0.000 1.017 356 E HN 0.436 nan 8.360 nan 0.000 0.431 357 P HA 0.096 nan 4.420 nan 0.000 0.272 357 P C -2.536 174.696 177.300 -0.112 0.000 1.230 357 P CA -1.238 61.813 63.100 -0.082 0.000 0.788 357 P CB 0.042 31.683 31.700 -0.099 0.000 0.949 358 P HA 0.270 nan 4.420 nan 0.000 0.275 358 P C -0.076 176.876 177.300 -0.581 0.000 1.227 358 P CA 0.356 63.371 63.100 -0.142 0.000 0.781 358 P CB 1.025 32.770 31.700 0.076 0.000 0.906 359 G N 1.812 110.221 108.800 -0.652 0.000 2.791 359 G HA2 0.507 4.452 3.960 -0.026 0.000 0.158 359 G HA3 0.507 4.452 3.960 -0.026 0.000 0.158 359 G C -1.791 172.817 174.900 -0.486 0.000 1.193 359 G CA -0.629 43.828 45.100 -1.072 0.000 1.032 359 G HN 0.431 nan 8.290 nan 0.000 0.557 360 L N 0.984 122.022 121.223 -0.309 0.000 2.404 360 L HA 0.416 4.741 4.340 -0.026 0.000 0.272 360 L C -0.760 176.053 176.870 -0.095 0.000 0.980 360 L CA -0.716 54.062 54.840 -0.104 0.000 0.836 360 L CB 2.203 44.234 42.059 -0.047 0.000 1.238 360 L HN 0.556 nan 8.230 nan 0.000 0.408 361 F N 4.103 123.954 119.950 -0.165 0.000 2.569 361 F HA 0.010 4.522 4.527 -0.026 0.000 0.395 361 F C 0.587 176.269 175.800 -0.197 0.000 1.028 361 F CA 0.059 57.957 58.000 -0.170 0.000 1.158 361 F CB 0.286 39.190 39.000 -0.159 0.000 1.023 361 F HN 0.403 nan 8.300 nan 0.000 0.547 362 R N 5.291 125.282 120.500 -0.849 0.000 2.593 362 R HA 0.285 4.609 4.340 -0.026 0.000 0.282 362 R C 0.401 176.182 176.300 -0.865 0.000 1.300 362 R CA -0.169 55.416 56.100 -0.858 0.000 1.221 362 R CB 0.488 30.455 30.300 -0.556 0.000 1.157 362 R HN 0.867 nan 8.270 nan 0.000 0.555 363 G N 2.880 111.173 108.800 -0.845 0.000 2.356 363 G HA2 0.036 3.980 3.960 -0.026 0.000 0.273 363 G HA3 0.036 3.980 3.960 -0.026 0.000 0.273 363 G C 0.016 174.986 174.900 0.117 0.000 1.213 363 G CA -0.573 44.259 45.100 -0.447 0.000 0.955 363 G HN 0.482 nan 8.290 nan 0.000 0.454 364 R N 2.218 122.790 120.500 0.120 0.000 2.449 364 R HA 0.395 4.719 4.340 -0.026 0.000 0.296 364 R C 1.147 177.540 176.300 0.154 0.000 1.047 364 R CA 1.073 57.250 56.100 0.129 0.000 1.018 364 R CB 0.567 30.923 30.300 0.094 0.000 0.962 364 R HN 1.009 nan 8.270 nan 0.000 0.428 365 G N 2.877 111.731 108.800 0.090 0.000 2.553 365 G HA2 -0.318 3.627 3.960 -0.026 0.000 0.242 365 G HA3 -0.318 3.627 3.960 -0.026 0.000 0.242 365 G C -0.099 174.871 174.900 0.117 0.000 1.277 365 G CA -0.296 44.850 45.100 0.076 0.000 0.910 365 G HN 0.661 nan 8.290 nan 0.000 0.576 366 N N 1.242 120.005 118.700 0.104 0.000 3.254 366 N HA 0.076 4.801 4.740 -0.026 0.000 0.308 366 N C 0.042 175.654 175.510 0.169 0.000 1.281 366 N CA 0.261 53.385 53.050 0.122 0.000 1.212 366 N CB -0.637 37.900 38.487 0.083 0.000 1.478 366 N HN 0.594 nan 8.380 nan 0.000 0.548 367 H N 1.321 120.493 119.070 0.170 0.000 2.723 367 H HA 0.177 4.716 4.556 -0.029 0.000 0.294 367 H C -1.356 174.109 175.328 0.228 0.000 1.079 367 H CA -1.734 54.444 56.048 0.217 0.000 1.411 367 H CB 1.290 31.235 29.762 0.305 0.000 1.439 367 H HN 0.288 nan 8.280 nan 0.000 0.474 368 P HA -0.060 nan 4.420 nan 0.000 0.252 368 P C 0.218 177.704 177.300 0.310 0.000 1.265 368 P CA 0.673 63.947 63.100 0.291 0.000 0.775 368 P CB 0.318 32.127 31.700 0.182 0.000 1.128 369 K N -0.492 120.169 120.400 0.435 0.000 2.412 369 K HA 0.193 4.498 4.320 -0.026 0.000 0.202 369 K C 1.254 178.033 176.600 0.297 0.000 1.102 369 K CA -0.006 56.402 56.287 0.201 0.000 1.027 369 K CB 0.054 32.498 32.500 -0.092 0.000 0.931 369 K HN 0.336 nan 8.250 nan 0.000 0.557 370 M N -0.569 119.276 119.600 0.409 0.000 2.245 370 M HA 0.165 4.629 4.480 -0.026 0.000 0.335 370 M C 0.904 177.300 176.300 0.161 0.000 1.155 370 M CA 1.726 57.246 55.300 0.367 0.000 1.055 370 M CB 0.216 33.087 32.600 0.452 0.000 1.670 370 M HN 0.275 nan 8.290 nan 0.000 0.447 371 G N 2.449 111.173 108.800 -0.127 0.000 2.268 371 G HA2 -0.227 3.717 3.960 -0.026 0.000 0.240 371 G HA3 -0.227 3.717 3.960 -0.026 0.000 0.240 371 G C 0.221 175.000 174.900 -0.200 0.000 1.010 371 G CA 0.180 44.803 45.100 -0.796 0.000 0.618 371 G HN 0.753 nan 8.290 nan 0.000 0.516 372 M N 0.777 120.374 119.600 -0.005 0.000 2.252 372 M HA 0.310 4.774 4.480 -0.026 0.000 0.329 372 M C 0.728 177.056 176.300 0.046 0.000 1.101 372 M CA -0.177 55.136 55.300 0.021 0.000 1.117 372 M CB 0.638 33.227 32.600 -0.018 0.000 1.563 372 M HN 0.360 nan 8.290 nan 0.000 0.445 373 L N 3.881 125.134 121.223 0.049 0.000 2.360 373 L HA 0.177 4.502 4.340 -0.026 0.000 0.276 373 L C -0.196 176.701 176.870 0.045 0.000 1.121 373 L CA 0.461 55.349 54.840 0.080 0.000 0.845 373 L CB 0.321 42.434 42.059 0.090 0.000 1.143 373 L HN 0.469 nan 8.230 nan 0.000 0.452 374 K N 5.298 125.718 120.400 0.034 0.000 2.267 374 K HA 0.280 4.585 4.320 -0.026 0.000 0.282 374 K C -0.253 176.365 176.600 0.031 0.000 1.078 374 K CA -0.574 55.722 56.287 0.015 0.000 0.903 374 K CB 0.433 32.922 32.500 -0.018 0.000 1.111 374 K HN 0.737 nan 8.250 nan 0.000 0.475 375 R N 2.585 123.110 120.500 0.041 0.000 2.694 375 R HA 0.101 4.425 4.340 -0.026 0.000 0.268 375 R C -0.245 176.074 176.300 0.032 0.000 1.061 375 R CA -0.574 55.553 56.100 0.044 0.000 1.133 375 R CB 0.555 30.875 30.300 0.033 0.000 1.020 375 R HN 0.428 nan 8.270 nan 0.000 0.475 376 R N 2.264 122.780 120.500 0.027 0.000 2.351 376 R HA 0.124 4.449 4.340 -0.026 0.000 0.318 376 R C -0.814 175.461 176.300 -0.042 0.000 1.055 376 R CA -0.270 55.829 56.100 -0.001 0.000 0.968 376 R CB 0.495 30.800 30.300 0.010 0.000 0.974 376 R HN 0.512 nan 8.270 nan 0.000 0.439 377 I N 6.380 126.899 120.570 -0.085 0.000 2.337 377 I HA 0.158 4.313 4.170 -0.026 0.000 0.291 377 I C 0.683 176.708 176.117 -0.153 0.000 1.046 377 I CA -0.479 60.729 61.300 -0.153 0.000 1.324 377 I CB 0.456 38.214 38.000 -0.404 0.000 1.409 377 I HN 0.713 nan 8.210 nan 0.000 0.494 378 M N 7.179 126.677 119.600 -0.170 0.000 2.369 378 M HA 0.402 4.866 4.480 -0.026 0.000 0.291 378 M C -1.245 174.888 176.300 -0.279 0.000 1.178 378 M CA -2.861 52.242 55.300 -0.327 0.000 0.996 378 M CB 0.058 32.525 32.600 -0.221 0.000 1.472 378 M HN 0.118 nan 8.290 nan 0.000 0.496 379 P HA -0.083 nan 4.420 nan 0.000 0.220 379 P C 0.590 177.909 177.300 0.031 0.000 1.148 379 P CA 1.159 64.143 63.100 -0.193 0.000 0.803 379 P CB 0.205 31.547 31.700 -0.595 0.000 0.782 380 E N -0.647 119.540 120.200 -0.022 0.000 2.463 380 E HA -0.125 4.209 4.350 -0.026 0.000 0.201 380 E C 1.135 177.793 176.600 0.098 0.000 1.045 380 E CA 0.882 57.314 56.400 0.053 0.000 0.872 380 E CB -0.571 29.148 29.700 0.032 0.000 0.797 380 E HN 0.347 nan 8.360 nan 0.000 0.538 381 D N -0.943 119.518 120.400 0.102 0.000 2.423 381 D HA 0.043 4.668 4.640 -0.026 0.000 0.212 381 D C 0.030 176.464 176.300 0.223 0.000 1.060 381 D CA 0.057 54.140 54.000 0.138 0.000 0.872 381 D CB 0.451 41.307 40.800 0.093 0.000 1.012 381 D HN 0.017 nan 8.370 nan 0.000 0.503 382 I N 2.354 123.088 120.570 0.274 0.000 2.436 382 I HA 0.042 4.197 4.170 -0.026 0.000 0.289 382 I C 0.600 176.944 176.117 0.378 0.000 1.083 382 I CA -0.363 61.153 61.300 0.361 0.000 1.372 382 I CB 0.307 38.612 38.000 0.509 0.000 1.408 382 I HN -0.140 nan 8.210 nan 0.000 0.516 383 I N 6.458 127.204 120.570 0.293 0.000 2.396 383 I HA 0.430 4.585 4.170 -0.026 0.000 0.292 383 I C 0.372 176.640 176.117 0.252 0.000 0.999 383 I CA -0.466 60.987 61.300 0.255 0.000 1.310 383 I CB 1.220 39.352 38.000 0.221 0.000 1.404 383 I HN 0.521 nan 8.210 nan 0.000 0.496 384 I N 4.109 124.751 120.570 0.121 0.000 2.441 384 I HA 0.521 4.675 4.170 -0.026 0.000 0.295 384 I C 0.034 176.193 176.117 0.069 0.000 0.994 384 I CA -0.875 60.424 61.300 -0.001 0.000 1.144 384 I CB 1.626 39.344 38.000 -0.471 0.000 1.314 384 I HN 0.798 nan 8.210 nan 0.000 0.445 385 N N 3.693 122.458 118.700 0.108 0.000 2.372 385 N HA 0.784 5.509 4.740 -0.026 0.000 0.285 385 N C -0.883 174.590 175.510 -0.062 0.000 1.008 385 N CA -0.229 52.774 53.050 -0.078 0.000 0.880 385 N CB 1.791 40.009 38.487 -0.448 0.000 1.239 385 N HN 1.077 nan 8.380 nan 0.000 0.484 386 C N 0.858 120.113 119.300 -0.076 0.000 3.306 386 C HA 0.748 5.192 4.460 -0.026 0.000 0.335 386 C C 0.310 175.293 174.990 -0.012 0.000 1.382 386 C CA -0.909 57.968 59.018 -0.235 0.000 1.254 386 C CB 0.516 28.076 27.740 -0.299 0.000 1.555 386 C HN 0.673 nan 8.230 nan 0.000 0.463 390 A N 0.542 123.337 122.820 -0.042 0.000 2.337 390 A HA 0.632 4.936 4.320 -0.026 0.000 0.331 390 A C -0.215 177.345 177.584 -0.039 0.000 1.137 390 A CA -0.889 51.111 52.037 -0.062 0.000 0.807 390 A CB 1.399 20.198 19.000 -0.335 0.000 1.250 390 A HN 0.133 nan 8.150 nan 0.000 0.468 391 K N 2.344 122.736 120.400 -0.015 0.000 2.294 391 K HA 0.289 4.593 4.320 -0.026 0.000 0.288 391 K C -0.621 175.948 176.600 -0.052 0.000 1.072 391 K CA -0.181 56.100 56.287 -0.009 0.000 0.960 391 K CB -0.169 32.338 32.500 0.011 0.000 1.043 391 K HN 0.463 nan 8.250 nan 0.000 0.455 392 V N 7.834 127.734 119.914 -0.024 0.000 2.557 392 V HA -0.013 4.091 4.120 -0.026 0.000 0.301 392 V C -1.647 174.465 176.094 0.031 0.000 1.026 392 V CA -0.942 61.340 62.300 -0.030 0.000 1.137 392 V CB 0.255 32.109 31.823 0.051 0.000 0.917 392 V HN 0.803 nan 8.190 nan 0.000 0.484 393 P HA 0.141 nan 4.420 nan 0.000 0.271 393 P C -0.311 177.258 177.300 0.449 0.000 1.226 393 P CA -0.205 62.988 63.100 0.155 0.000 0.765 393 P CB 0.585 32.334 31.700 0.082 0.000 0.835 394 S N 5.042 120.955 115.700 0.355 0.000 2.531 394 S HA 0.287 4.742 4.470 -0.026 0.000 0.279 394 S C -1.906 172.880 174.600 0.310 0.000 1.305 394 S CA -1.154 57.239 58.200 0.322 0.000 1.058 394 S CB -0.559 62.746 63.200 0.175 0.000 0.899 394 S HN 0.398 nan 8.310 nan 0.000 0.493 395 P HA 0.262 nan 4.420 nan 0.000 0.272 395 P C -2.577 174.616 177.300 -0.177 0.000 1.223 395 P CA -1.548 61.229 63.100 -0.538 0.000 0.784 395 P CB -0.796 30.283 31.700 -1.035 0.000 0.923 396 P HA 0.031 nan 4.420 nan 0.000 0.263 396 P C -2.331 174.990 177.300 0.034 0.000 1.175 396 P CA -0.700 62.384 63.100 -0.026 0.000 0.761 396 P CB -1.341 30.277 31.700 -0.138 0.000 0.794 397 P HA -0.078 nan 4.420 nan 0.000 0.252 397 P C 1.090 178.393 177.300 0.005 0.000 1.147 397 P CA 1.896 65.011 63.100 0.024 0.000 0.779 397 P CB -0.626 31.089 31.700 0.025 0.000 0.733 398 G N 1.269 110.033 108.800 -0.060 0.000 2.144 398 G HA2 -0.190 3.755 3.960 -0.026 0.000 0.218 398 G HA3 -0.190 3.755 3.960 -0.026 0.000 0.218 398 G C -0.037 174.659 174.900 -0.339 0.000 0.988 398 G CA -0.287 44.709 45.100 -0.174 0.000 0.659 398 G HN 0.630 nan 8.290 nan 0.000 0.522 399 H N -0.359 118.598 119.070 -0.189 0.000 2.754 399 H HA 0.826 5.367 4.556 -0.024 0.000 0.352 399 H C 0.067 175.225 175.328 -0.284 0.000 1.213 399 H CA -0.519 55.378 56.048 -0.250 0.000 1.244 399 H CB 1.414 30.964 29.762 -0.352 0.000 1.843 399 H HN 0.105 nan 8.280 nan 0.000 0.587 400 K N 0.924 121.244 120.400 -0.134 0.000 2.501 400 K HA 0.135 4.440 4.320 -0.026 0.000 0.252 400 K C -1.251 175.267 176.600 -0.137 0.000 0.934 400 K CA -0.677 55.508 56.287 -0.171 0.000 0.797 400 K CB 2.120 34.596 32.500 -0.041 0.000 1.270 400 K HN 0.449 nan 8.250 nan 0.000 0.431 401 W N 2.454 123.812 121.300 0.096 0.000 2.112 401 W HA 0.076 4.721 4.660 -0.026 0.000 0.349 401 W C 1.765 178.336 176.519 0.087 0.000 1.289 401 W CA -0.113 57.295 57.345 0.104 0.000 1.256 401 W CB 0.368 29.896 29.460 0.114 0.000 1.148 401 W HN 0.716 nan 8.180 nan 0.000 0.590 402 K N 0.571 121.186 120.400 0.358 0.000 2.026 402 K HA -0.179 4.126 4.320 -0.026 0.000 0.208 402 K C 0.154 176.876 176.600 0.203 0.000 1.048 402 K CA 1.764 58.186 56.287 0.225 0.000 0.929 402 K CB 0.076 32.697 32.500 0.203 0.000 0.713 402 K HN 0.555 nan 8.250 nan 0.000 0.439 403 E N -0.321 120.015 120.200 0.228 0.000 2.397 403 E HA 0.143 4.478 4.350 -0.026 0.000 0.293 403 E C -1.798 174.874 176.600 0.119 0.000 0.930 403 E CA -0.727 55.768 56.400 0.159 0.000 0.793 403 E CB 1.817 31.593 29.700 0.127 0.000 1.259 403 E HN -0.044 nan 8.360 nan 0.000 0.406 404 V N 5.129 125.075 119.914 0.052 0.000 2.318 404 V HA 0.457 4.562 4.120 -0.026 0.000 0.271 404 V C 0.225 176.181 176.094 -0.230 0.000 1.030 404 V CA -0.485 61.764 62.300 -0.085 0.000 0.844 404 V CB 0.222 32.004 31.823 -0.069 0.000 1.015 404 V HN 0.632 nan 8.190 nan 0.000 0.460 405 R N 2.972 123.324 120.500 -0.246 0.000 2.832 405 R HA 0.641 4.966 4.340 -0.026 0.000 0.271 405 R C -1.004 175.029 176.300 -0.444 0.000 0.996 405 R CA -0.823 55.079 56.100 -0.331 0.000 0.977 405 R CB 1.662 31.931 30.300 -0.053 0.000 1.168 405 R HN 0.612 nan 8.270 nan 0.000 0.482 406 H N 0.937 120.028 119.070 0.036 0.000 2.530 406 H HA 0.243 4.783 4.556 -0.026 0.000 0.246 406 H C -1.261 174.089 175.328 0.036 0.000 1.346 406 H CA -0.724 55.365 56.048 0.069 0.000 1.424 406 H CB 0.730 30.534 29.762 0.069 0.000 1.445 406 H HN 0.595 nan 8.280 nan 0.000 0.511 407 D N 2.058 122.499 120.400 0.068 0.000 2.441 407 D HA 0.033 4.658 4.640 -0.026 0.000 0.231 407 D C 0.898 177.045 176.300 -0.254 0.000 1.073 407 D CA -0.499 53.442 54.000 -0.098 0.000 0.850 407 D CB 0.729 41.459 40.800 -0.117 0.000 1.062 407 D HN 0.418 nan 8.370 nan 0.000 0.524 408 N N 3.225 121.535 118.700 -0.649 0.000 2.314 408 N HA -0.033 4.692 4.740 -0.026 0.000 0.200 408 N C 0.415 175.390 175.510 -0.891 0.000 1.135 408 N CA -0.115 52.048 53.050 -1.478 0.000 0.835 408 N CB 0.369 37.768 38.487 -1.814 0.000 0.989 408 N HN 0.280 nan 8.380 nan 0.000 0.478 409 K N 0.597 120.702 120.400 -0.491 0.000 2.404 409 K HA 0.125 4.430 4.320 -0.026 0.000 0.194 409 K C 0.682 177.130 176.600 -0.253 0.000 1.023 409 K CA 0.134 56.225 56.287 -0.328 0.000 1.094 409 K CB 0.884 33.260 32.500 -0.207 0.000 0.841 409 K HN 0.222 nan 8.250 nan 0.000 0.523 410 V N -2.378 117.367 119.914 -0.282 0.000 3.126 410 V HA 0.389 4.494 4.120 -0.026 0.000 0.314 410 V C 0.962 176.939 176.094 -0.196 0.000 1.138 410 V CA -0.766 61.394 62.300 -0.233 0.000 1.034 410 V CB 1.498 33.153 31.823 -0.280 0.000 1.075 410 V HN 0.077 nan 8.190 nan 0.000 0.442 411 T N -3.107 111.355 114.554 -0.154 0.000 2.990 411 T HA 0.168 4.503 4.350 -0.026 0.000 0.250 411 T C 0.617 175.273 174.700 -0.074 0.000 1.041 411 T CA 0.021 62.106 62.100 -0.026 0.000 1.010 411 T CB -0.048 68.818 68.868 -0.003 0.000 1.003 411 T HN 0.920 nan 8.240 nan 0.000 0.499 412 W N 1.578 122.822 121.300 -0.092 0.000 2.137 412 W HA 0.448 5.091 4.660 -0.029 0.000 0.344 412 W C 0.006 176.495 176.519 -0.051 0.000 1.286 412 W CA -1.001 56.285 57.345 -0.099 0.000 1.240 412 W CB 0.490 29.842 29.460 -0.180 0.000 1.141 412 W HN -0.010 nan 8.180 nan 0.000 0.579 413 L N 1.629 122.992 121.223 0.234 0.000 2.316 413 L HA 0.160 4.484 4.340 -0.026 0.000 0.207 413 L C 0.205 177.266 176.870 0.319 0.000 1.070 413 L CA 0.324 55.159 54.840 -0.009 0.000 0.820 413 L CB -0.402 41.360 42.059 -0.495 0.000 0.992 413 L HN 0.183 nan 8.230 nan 0.000 0.466 414 V N -0.225 119.981 119.914 0.487 0.000 2.760 414 V HA 0.481 4.586 4.120 -0.026 0.000 0.309 414 V C -0.626 175.671 176.094 0.338 0.000 1.077 414 V CA -0.567 61.993 62.300 0.433 0.000 0.910 414 V CB 1.997 33.971 31.823 0.250 0.000 1.008 414 V HN 0.270 nan 8.190 nan 0.000 0.424 415 S N 3.758 119.526 115.700 0.114 0.000 2.540 415 S HA 0.903 5.357 4.470 -0.026 0.000 0.275 415 S C -1.468 173.190 174.600 0.097 0.000 1.123 415 S CA -0.655 57.416 58.200 -0.215 0.000 0.907 415 S CB 2.008 64.603 63.200 -1.009 0.000 1.081 415 S HN 1.323 nan 8.310 nan 0.000 0.476 416 W N 0.867 122.018 121.300 -0.249 0.000 3.118 416 W HA 0.682 5.326 4.660 -0.027 0.000 0.328 416 W C -0.988 175.415 176.519 -0.194 0.000 1.239 416 W CA -0.659 56.596 57.345 -0.149 0.000 1.176 416 W CB 0.483 29.911 29.460 -0.053 0.000 1.433 416 W HN 0.802 nan 8.180 nan 0.000 0.562 417 T N 0.278 114.783 114.554 -0.083 0.000 2.806 417 T HA 0.285 4.620 4.350 -0.026 0.000 0.290 417 T C -0.201 174.447 174.700 -0.086 0.000 0.966 417 T CA -0.580 61.404 62.100 -0.194 0.000 1.060 417 T CB 1.622 70.432 68.868 -0.097 0.000 0.927 417 T HN 0.684 nan 8.240 nan 0.000 0.485 418 E N 3.885 123.962 120.200 -0.205 0.000 2.283 418 E HA 0.063 4.397 4.350 -0.026 0.000 0.278 418 E C 0.558 177.121 176.600 -0.061 0.000 1.027 418 E CA -0.730 55.627 56.400 -0.073 0.000 0.843 418 E CB 0.788 30.404 29.700 -0.141 0.000 1.062 418 E HN 0.762 nan 8.360 nan 0.000 0.401 419 N N 4.096 122.788 118.700 -0.014 0.000 2.223 419 N HA -0.153 4.572 4.740 -0.026 0.000 0.185 419 N C 1.738 177.193 175.510 -0.092 0.000 1.016 419 N CA 1.330 54.358 53.050 -0.038 0.000 0.863 419 N CB -0.722 37.757 38.487 -0.013 0.000 0.983 419 N HN 0.336 nan 8.380 nan 0.000 0.429 420 I N 0.713 121.196 120.570 -0.145 0.000 2.202 420 I HA -0.058 4.096 4.170 -0.026 0.000 0.242 420 I C 2.118 178.083 176.117 -0.254 0.000 1.091 420 I CA 1.250 62.392 61.300 -0.262 0.000 1.368 420 I CB -0.837 36.880 38.000 -0.472 0.000 1.058 420 I HN 0.318 nan 8.210 nan 0.000 0.410 421 Q N -1.194 118.478 119.800 -0.213 0.000 2.185 421 Q HA 0.290 4.615 4.340 -0.026 0.000 0.234 421 Q C 1.913 177.843 176.000 -0.118 0.000 0.819 421 Q CA 0.806 56.515 55.803 -0.156 0.000 0.961 421 Q CB 1.372 30.022 28.738 -0.146 0.000 1.140 421 Q HN 0.714 nan 8.270 nan 0.000 0.492 422 G N 2.127 110.853 108.800 -0.123 0.000 2.347 422 G HA2 -0.362 3.583 3.960 -0.026 0.000 0.247 422 G HA3 -0.362 3.583 3.960 -0.026 0.000 0.247 422 G C 0.549 175.357 174.900 -0.154 0.000 1.037 422 G CA 0.640 45.673 45.100 -0.112 0.000 0.622 422 G HN 0.522 nan 8.290 nan 0.000 0.521 423 S N 0.056 115.655 115.700 -0.169 0.000 2.558 423 S HA 0.400 4.854 4.470 -0.026 0.000 0.287 423 S C 0.557 174.941 174.600 -0.360 0.000 1.321 423 S CA 0.166 58.235 58.200 -0.217 0.000 1.048 423 S CB 0.935 64.025 63.200 -0.182 0.000 0.844 423 S HN 1.272 nan 8.310 nan 0.000 0.512 424 I N 2.961 123.253 120.570 -0.463 0.000 2.365 424 I HA 0.407 4.562 4.170 -0.026 0.000 0.291 424 I C 0.480 175.914 176.117 -1.137 0.000 1.004 424 I CA -0.959 59.886 61.300 -0.759 0.000 1.311 424 I CB 0.392 37.960 38.000 -0.721 0.000 1.401 424 I HN 0.682 nan 8.210 nan 0.000 0.491 425 K N 4.823 124.414 120.400 -1.349 0.000 2.156 425 K HA 0.558 4.862 4.320 -0.026 0.000 0.271 425 K C -1.018 174.806 176.600 -1.293 0.000 0.995 425 K CA -0.321 55.141 56.287 -1.376 0.000 0.890 425 K CB 1.437 32.929 32.500 -1.681 0.000 1.073 425 K HN 0.642 nan 8.250 nan 0.000 0.454 426 Y N -0.037 119.982 120.300 -0.468 0.000 2.549 426 Y HA 0.472 5.003 4.550 -0.032 0.000 0.339 426 Y C 0.382 176.272 175.900 -0.016 0.000 1.053 426 Y CA -1.304 56.659 58.100 -0.229 0.000 1.105 426 Y CB 1.787 40.161 38.460 -0.143 0.000 1.258 426 Y HN 0.146 nan 8.280 nan 0.000 0.478 427 I N 3.040 123.785 120.570 0.291 0.000 2.354 427 I HA 0.415 4.569 4.170 -0.026 0.000 0.286 427 I C -0.162 176.049 176.117 0.157 0.000 1.007 427 I CA -0.648 60.772 61.300 0.200 0.000 1.167 427 I CB 0.382 38.486 38.000 0.173 0.000 1.320 427 I HN 0.714 nan 8.210 nan 0.000 0.458 428 M N 3.876 123.541 119.600 0.108 0.000 2.821 428 M HA 0.646 5.110 4.480 -0.026 0.000 0.294 428 M C -0.468 175.849 176.300 0.029 0.000 1.195 428 M CA -0.691 54.650 55.300 0.068 0.000 0.784 428 M CB 1.871 34.514 32.600 0.072 0.000 1.755 428 M HN 0.366 nan 8.290 nan 0.000 0.477 429 L N 0.567 121.797 121.223 0.012 0.000 2.439 429 L HA 0.314 4.638 4.340 -0.026 0.000 0.259 429 L C 0.077 176.954 176.870 0.011 0.000 1.129 429 L CA -0.722 54.119 54.840 0.001 0.000 0.803 429 L CB 0.535 42.592 42.059 -0.004 0.000 1.161 429 L HN 0.638 nan 8.230 nan 0.000 0.462 430 N N 1.006 119.708 118.700 0.003 0.000 2.345 430 N HA -0.030 4.695 4.740 -0.026 0.000 0.243 430 N C -1.843 173.684 175.510 0.028 0.000 1.246 430 N CA -0.582 52.472 53.050 0.007 0.000 0.863 430 N CB 0.652 39.137 38.487 -0.003 0.000 1.096 430 N HN 0.261 nan 8.380 nan 0.000 0.446 431 P HA -0.131 nan 4.420 nan 0.000 0.223 431 P C 0.864 178.207 177.300 0.073 0.000 1.144 431 P CA 0.958 64.069 63.100 0.018 0.000 0.783 431 P CB 0.072 31.742 31.700 -0.051 0.000 0.771 432 S N -1.244 114.508 115.700 0.087 0.000 2.461 432 S HA -0.035 4.419 4.470 -0.026 0.000 0.228 432 S C 1.208 175.983 174.600 0.292 0.000 1.005 432 S CA 0.277 58.581 58.200 0.173 0.000 0.942 432 S CB -1.193 62.093 63.200 0.142 0.000 0.776 432 S HN 0.236 nan 8.310 nan 0.000 0.514 433 S N 1.446 117.266 115.700 0.200 0.000 2.580 433 S HA 0.203 4.658 4.470 -0.026 0.000 0.266 433 S C 1.216 175.908 174.600 0.153 0.000 1.354 433 S CA -0.494 57.812 58.200 0.177 0.000 1.008 433 S CB 0.734 63.976 63.200 0.070 0.000 0.898 433 S HN 0.556 nan 8.310 nan 0.000 0.555 434 R N 0.757 121.179 120.500 -0.131 0.000 2.075 434 R HA -0.053 4.271 4.340 -0.026 0.000 0.226 434 R C 2.185 178.164 176.300 -0.535 0.000 1.114 434 R CA 1.494 57.064 56.100 -0.883 0.000 0.972 434 R CB -1.061 28.257 30.300 -1.637 0.000 0.869 434 R HN 0.665 nan 8.270 nan 0.000 0.437 435 I N 1.566 121.990 120.570 -0.243 0.000 2.800 435 I HA -0.122 4.033 4.170 -0.026 0.000 0.266 435 I C 1.691 177.768 176.117 -0.067 0.000 1.249 435 I CA 1.234 62.463 61.300 -0.118 0.000 1.458 435 I CB -0.496 37.482 38.000 -0.037 0.000 1.093 435 I HN 0.287 nan 8.210 nan 0.000 0.466 436 K N -0.407 119.968 120.400 -0.041 0.000 2.306 436 K HA 0.272 4.577 4.320 -0.026 0.000 0.200 436 K C 2.272 178.925 176.600 0.088 0.000 1.083 436 K CA 1.019 57.325 56.287 0.032 0.000 0.959 436 K CB -0.807 31.728 32.500 0.058 0.000 0.994 436 K HN 0.460 nan 8.250 nan 0.000 0.492 437 G N 1.901 110.780 108.800 0.131 0.000 2.418 437 G HA2 -0.299 3.645 3.960 -0.026 0.000 0.217 437 G HA3 -0.299 3.645 3.960 -0.026 0.000 0.217 437 G C 1.488 176.523 174.900 0.224 0.000 1.158 437 G CA 1.167 46.446 45.100 0.298 0.000 0.771 437 G HN 0.384 nan 8.290 nan 0.000 0.545 438 E N 0.346 120.558 120.200 0.021 0.000 2.130 438 E HA -0.159 4.175 4.350 -0.026 0.000 0.196 438 E C 2.334 179.058 176.600 0.206 0.000 0.998 438 E CA 1.453 57.913 56.400 0.100 0.000 0.806 438 E CB -0.113 29.490 29.700 -0.162 0.000 0.738 438 E HN 0.428 nan 8.360 nan 0.000 0.459 439 K N -0.464 120.001 120.400 0.109 0.000 2.243 439 K HA -0.072 4.232 4.320 -0.026 0.000 0.201 439 K C 1.496 178.145 176.600 0.081 0.000 1.051 439 K CA 0.975 57.317 56.287 0.091 0.000 0.970 439 K CB 0.103 32.628 32.500 0.042 0.000 0.755 439 K HN 0.110 nan 8.250 nan 0.000 0.465 440 D N -0.057 120.421 120.400 0.130 0.000 2.123 440 D HA -0.154 4.471 4.640 -0.026 0.000 0.200 440 D C 1.474 177.895 176.300 0.202 0.000 0.976 440 D CA 0.701 54.815 54.000 0.189 0.000 0.831 440 D CB -0.014 41.029 40.800 0.405 0.000 0.974 440 D HN 0.258 nan 8.370 nan 0.000 0.469 441 W N 1.320 122.448 121.300 -0.287 0.000 2.402 441 W HA -0.110 4.532 4.660 -0.030 0.000 0.286 441 W C 2.120 178.524 176.519 -0.192 0.000 1.221 441 W CA 1.277 58.208 57.345 -0.689 0.000 1.257 441 W CB -0.190 28.538 29.460 -1.219 0.000 1.120 441 W HN -0.007 nan 8.180 nan 0.000 0.551 442 Q N 0.913 120.656 119.800 -0.096 0.000 2.187 442 Q HA -0.185 4.139 4.340 -0.026 0.000 0.199 442 Q C 2.315 178.170 176.000 -0.242 0.000 0.957 442 Q CA 1.555 57.181 55.803 -0.295 0.000 0.857 442 Q CB -0.301 28.461 28.738 0.041 0.000 0.929 442 Q HN 0.383 nan 8.270 nan 0.000 0.453 443 K N -0.252 120.049 120.400 -0.164 0.000 1.991 443 K HA -0.209 4.095 4.320 -0.026 0.000 0.212 443 K C 1.688 178.178 176.600 -0.184 0.000 1.049 443 K CA 1.826 57.989 56.287 -0.205 0.000 0.932 443 K CB -0.321 31.985 32.500 -0.323 0.000 0.717 443 K HN 0.303 nan 8.250 nan 0.000 0.441 444 Y N 1.007 121.331 120.300 0.041 0.000 2.293 444 Y HA -0.112 4.417 4.550 -0.036 0.000 0.291 444 Y C 2.400 178.240 175.900 -0.098 0.000 1.137 444 Y CA 0.681 58.849 58.100 0.113 0.000 1.202 444 Y CB 0.078 38.687 38.460 0.248 0.000 0.990 444 Y HN 0.169 nan 8.280 nan 0.000 0.537 445 E N -0.278 119.823 120.200 -0.166 0.000 2.150 445 E HA -0.131 4.204 4.350 -0.026 0.000 0.193 445 E C 2.122 178.587 176.600 -0.225 0.000 0.985 445 E CA 1.462 57.666 56.400 -0.326 0.000 0.814 445 E CB -0.406 28.906 29.700 -0.646 0.000 0.752 445 E HN 0.416 nan 8.360 nan 0.000 0.466 446 T N 0.884 115.338 114.554 -0.166 0.000 2.867 446 T HA -0.046 4.289 4.350 -0.026 0.000 0.268 446 T C 1.842 176.502 174.700 -0.068 0.000 1.057 446 T CA 1.183 63.214 62.100 -0.115 0.000 1.136 446 T CB -0.062 68.749 68.868 -0.095 0.000 0.874 446 T HN 0.231 nan 8.240 nan 0.000 0.466 447 A N 1.206 124.043 122.820 0.028 0.000 2.066 447 A HA 0.049 4.354 4.320 -0.026 0.000 0.218 447 A C 2.313 180.020 177.584 0.205 0.000 1.157 447 A CA 0.863 53.014 52.037 0.191 0.000 0.670 447 A CB -0.288 18.989 19.000 0.462 0.000 0.804 447 A HN 0.352 nan 8.150 nan 0.000 0.453 448 R N -1.335 119.087 120.500 -0.130 0.000 2.127 448 R HA 0.091 4.415 4.340 -0.026 0.000 0.217 448 R C 2.316 178.523 176.300 -0.155 0.000 1.074 448 R CA 0.866 56.758 56.100 -0.348 0.000 0.991 448 R CB -0.131 29.800 30.300 -0.614 0.000 0.895 448 R HN 0.437 nan 8.270 nan 0.000 0.450 449 R N 0.646 121.062 120.500 -0.140 0.000 2.081 449 R HA -0.128 4.197 4.340 -0.026 0.000 0.235 449 R C 2.102 178.328 176.300 -0.123 0.000 1.131 449 R CA 1.177 57.206 56.100 -0.118 0.000 0.960 449 R CB -0.298 29.933 30.300 -0.116 0.000 0.856 449 R HN 0.099 nan 8.270 nan 0.000 0.436 450 L N 1.304 122.437 121.223 -0.150 0.000 2.046 450 L HA -0.162 4.163 4.340 -0.026 0.000 0.208 450 L C 2.027 178.731 176.870 -0.277 0.000 1.077 450 L CA 2.082 56.767 54.840 -0.258 0.000 0.747 450 L CB -0.581 41.240 42.059 -0.396 0.000 0.896 450 L HN 0.072 nan 8.230 nan 0.000 0.432 451 K N -0.028 120.294 120.400 -0.130 0.000 2.173 451 K HA -0.274 4.031 4.320 -0.026 0.000 0.207 451 K C 2.010 178.597 176.600 -0.021 0.000 1.046 451 K CA 2.104 58.405 56.287 0.023 0.000 0.929 451 K CB -0.252 32.467 32.500 0.364 0.000 0.720 451 K HN 0.373 nan 8.250 nan 0.000 0.453 452 K N -0.000 120.368 120.400 -0.052 0.000 1.975 452 K HA -0.049 4.256 4.320 -0.026 0.000 0.210 452 K C 1.870 178.429 176.600 -0.068 0.000 1.041 452 K CA 1.694 57.954 56.287 -0.046 0.000 0.942 452 K CB -0.203 32.266 32.500 -0.050 0.000 0.729 452 K HN 0.528 nan 8.250 nan 0.000 0.439 453 C N 0.242 119.485 119.300 -0.095 0.000 2.509 453 C HA 0.236 4.681 4.460 -0.026 0.000 0.301 453 C C 2.046 176.968 174.990 -0.114 0.000 1.317 453 C CA -0.991 57.972 59.018 -0.093 0.000 1.667 453 C CB -1.246 26.441 27.740 -0.088 0.000 1.717 453 C HN 0.238 nan 8.230 nan 0.000 0.595 454 V N 2.133 121.956 119.914 -0.152 0.000 2.343 454 V HA -0.232 3.873 4.120 -0.026 0.000 0.247 454 V C 2.236 178.279 176.094 -0.084 0.000 1.051 454 V CA 2.768 64.969 62.300 -0.164 0.000 1.036 454 V CB -0.477 31.162 31.823 -0.308 0.000 0.654 454 V HN 0.502 nan 8.190 nan 0.000 0.451 455 D N -0.537 119.822 120.400 -0.069 0.000 2.144 455 D HA -0.194 4.430 4.640 -0.026 0.000 0.199 455 D C 2.212 178.451 176.300 -0.100 0.000 0.984 455 D CA 1.563 55.525 54.000 -0.064 0.000 0.834 455 D CB -0.210 40.567 40.800 -0.038 0.000 0.955 455 D HN 0.469 nan 8.370 nan 0.000 0.465 456 K N 0.607 120.953 120.400 -0.091 0.000 2.026 456 K HA -0.132 4.173 4.320 -0.026 0.000 0.208 456 K C 2.008 178.532 176.600 -0.126 0.000 1.048 456 K CA 1.051 57.280 56.287 -0.097 0.000 0.929 456 K CB -0.223 32.233 32.500 -0.074 0.000 0.713 456 K HN 0.070 nan 8.250 nan 0.000 0.439 457 I N 1.206 121.714 120.570 -0.104 0.000 2.315 457 I HA -0.126 4.028 4.170 -0.026 0.000 0.248 457 I C 2.638 178.585 176.117 -0.283 0.000 1.117 457 I CA 1.156 62.408 61.300 -0.078 0.000 1.404 457 I CB -0.955 37.079 38.000 0.057 0.000 1.071 457 I HN 0.352 nan 8.210 nan 0.000 0.419 458 R N 0.690 120.980 120.500 -0.350 0.000 2.070 458 R HA -0.134 4.191 4.340 -0.026 0.000 0.232 458 R C 2.041 177.837 176.300 -0.841 0.000 1.138 458 R CA 1.801 57.449 56.100 -0.753 0.000 0.936 458 R CB -0.445 29.685 30.300 -0.283 0.000 0.839 458 R HN 0.484 nan 8.270 nan 0.000 0.429 459 N N 0.671 119.111 118.700 -0.435 0.000 2.609 459 N HA -0.137 4.588 4.740 -0.026 0.000 0.190 459 N C 1.412 176.718 175.510 -0.340 0.000 1.157 459 N CA 0.686 53.528 53.050 -0.347 0.000 0.918 459 N CB 0.082 38.448 38.487 -0.201 0.000 0.978 459 N HN 0.353 nan 8.380 nan 0.000 0.448 460 Q N 0.134 119.716 119.800 -0.364 0.000 2.159 460 Q HA -0.025 4.299 4.340 -0.026 0.000 0.194 460 Q C 1.676 177.540 176.000 -0.227 0.000 0.968 460 Q CA 0.581 56.252 55.803 -0.221 0.000 0.837 460 Q CB -0.066 28.609 28.738 -0.104 0.000 0.920 460 Q HN 0.628 nan 8.270 nan 0.000 0.485 461 Y N -0.989 119.205 120.300 -0.178 0.000 2.639 461 Y HA 0.058 4.593 4.550 -0.026 0.000 0.297 461 Y C 1.770 177.194 175.900 -0.793 0.000 1.151 461 Y CA 0.237 58.183 58.100 -0.257 0.000 1.335 461 Y CB -0.134 38.281 38.460 -0.075 0.000 0.994 461 Y HN -0.053 nan 8.280 nan 0.000 0.548 462 R N 0.553 120.579 120.500 -0.791 0.000 2.200 462 R HA -0.041 4.284 4.340 -0.026 0.000 0.208 462 R C 1.501 177.324 176.300 -0.795 0.000 1.033 462 R CA 0.961 56.298 56.100 -1.273 0.000 1.000 462 R CB 0.119 29.909 30.300 -0.850 0.000 0.906 462 R HN 0.470 nan 8.270 nan 0.000 0.462 463 E N 0.206 120.146 120.200 -0.433 0.000 2.216 463 E HA -0.060 4.275 4.350 -0.026 0.000 0.192 463 E C 0.878 177.418 176.600 -0.099 0.000 0.973 463 E CA 0.518 56.799 56.400 -0.198 0.000 0.851 463 E CB 0.021 29.641 29.700 -0.133 0.000 0.804 463 E HN 0.179 nan 8.360 nan 0.000 0.477 464 D N 0.173 120.503 120.400 -0.116 0.000 2.384 464 D HA -0.137 4.488 4.640 -0.026 0.000 0.222 464 D C 0.960 177.377 176.300 0.195 0.000 0.976 464 D CA 0.447 54.460 54.000 0.022 0.000 0.915 464 D CB -0.197 40.626 40.800 0.039 0.000 0.896 464 D HN 0.279 nan 8.370 nan 0.000 0.523 465 W N 0.524 121.845 121.300 0.035 0.000 2.800 465 W HA 0.066 4.709 4.660 -0.027 0.000 0.249 465 W C 1.211 177.741 176.519 0.018 0.000 1.294 465 W CA 0.023 57.383 57.345 0.025 0.000 1.402 465 W CB -0.043 29.410 29.460 -0.012 0.000 1.126 465 W HN -0.098 nan 8.180 nan 0.000 0.652 466 K N 0.038 120.560 120.400 0.203 0.000 2.399 466 K HA 0.108 4.413 4.320 -0.026 0.000 0.204 466 K C 0.657 177.306 176.600 0.083 0.000 1.023 466 K CA -0.053 56.305 56.287 0.118 0.000 1.127 466 K CB 0.309 32.855 32.500 0.076 0.000 0.856 466 K HN -0.116 nan 8.250 nan 0.000 0.514 467 S N 1.319 117.075 115.700 0.092 0.000 2.584 467 S HA 0.066 4.520 4.470 -0.026 0.000 0.270 467 S C 0.693 175.326 174.600 0.055 0.000 1.346 467 S CA -0.073 58.163 58.200 0.059 0.000 1.018 467 S CB 0.572 63.803 63.200 0.052 0.000 0.899 467 S HN 0.003 nan 8.310 nan 0.000 0.542 468 K N 2.354 122.775 120.400 0.036 0.000 2.708 468 K HA 0.322 4.627 4.320 -0.026 0.000 0.219 468 K C -0.170 176.447 176.600 0.028 0.000 1.068 468 K CA 0.137 56.443 56.287 0.031 0.000 1.212 468 K CB -0.557 31.956 32.500 0.021 0.000 0.978 468 K HN 0.682 nan 8.250 nan 0.000 0.475 469 E N -0.200 120.020 120.200 0.034 0.000 2.343 469 E HA 0.207 4.541 4.350 -0.026 0.000 0.278 469 E C 0.566 177.186 176.600 0.033 0.000 0.910 469 E CA -0.431 55.983 56.400 0.023 0.000 0.757 469 E CB 1.185 30.887 29.700 0.003 0.000 1.218 469 E HN -0.242 nan 8.360 nan 0.000 0.435 470 M N 2.877 122.490 119.600 0.022 0.000 2.091 470 M HA -0.127 4.338 4.480 -0.026 0.000 0.259 470 M C 1.908 178.174 176.300 -0.056 0.000 1.076 470 M CA 2.075 57.380 55.300 0.009 0.000 1.111 470 M CB -1.154 31.442 32.600 -0.006 0.000 1.291 470 M HN 0.641 nan 8.290 nan 0.000 0.417 471 K N -0.318 120.041 120.400 -0.069 0.000 2.077 471 K HA -0.185 4.119 4.320 -0.026 0.000 0.213 471 K C 1.711 178.251 176.600 -0.100 0.000 1.051 471 K CA 2.240 58.470 56.287 -0.094 0.000 0.929 471 K CB -1.209 31.249 32.500 -0.071 0.000 0.715 471 K HN 0.207 nan 8.250 nan 0.000 0.451 472 V N 1.548 121.420 119.914 -0.070 0.000 2.270 472 V HA -0.164 3.941 4.120 -0.026 0.000 0.245 472 V C 2.678 178.774 176.094 0.004 0.000 1.043 472 V CA 1.787 64.044 62.300 -0.071 0.000 1.014 472 V CB -0.602 31.189 31.823 -0.053 0.000 0.645 472 V HN 0.368 nan 8.190 nan 0.000 0.447 473 R N -0.459 120.079 120.500 0.064 0.000 2.159 473 R HA -0.169 4.156 4.340 -0.026 0.000 0.237 473 R C 2.364 178.789 176.300 0.208 0.000 1.131 473 R CA 1.416 57.633 56.100 0.195 0.000 0.982 473 R CB -0.179 30.272 30.300 0.251 0.000 0.868 473 R HN 0.651 nan 8.270 nan 0.000 0.453 474 Q N -0.095 119.655 119.800 -0.084 0.000 1.984 474 Q HA -0.130 4.194 4.340 -0.026 0.000 0.196 474 Q C 2.181 178.069 176.000 -0.186 0.000 0.975 474 Q CA 1.117 56.718 55.803 -0.337 0.000 0.827 474 Q CB -0.281 28.172 28.738 -0.474 0.000 0.894 474 Q HN 0.334 nan 8.270 nan 0.000 0.438 475 R N 1.012 121.395 120.500 -0.194 0.000 2.117 475 R HA -0.160 4.165 4.340 -0.026 0.000 0.243 475 R C 2.048 178.257 176.300 -0.152 0.000 1.143 475 R CA 1.540 57.506 56.100 -0.223 0.000 0.968 475 R CB -0.499 29.703 30.300 -0.163 0.000 0.863 475 R HN 0.166 nan 8.270 nan 0.000 0.444 476 A N 1.117 123.941 122.820 0.006 0.000 1.908 476 A HA -0.088 4.217 4.320 -0.026 0.000 0.218 476 A C 2.401 180.097 177.584 0.187 0.000 1.181 476 A CA 1.797 53.949 52.037 0.191 0.000 0.627 476 A CB -0.486 18.787 19.000 0.454 0.000 0.818 476 A HN 0.233 nan 8.150 nan 0.000 0.445 477 V N -0.312 119.626 119.914 0.039 0.000 2.379 477 V HA -0.179 3.926 4.120 -0.026 0.000 0.245 477 V C 3.034 178.852 176.094 -0.459 0.000 1.044 477 V CA 1.704 63.883 62.300 -0.203 0.000 1.036 477 V CB -1.318 30.566 31.823 0.102 0.000 0.664 477 V HN 0.619 nan 8.190 nan 0.000 0.453 478 A N 0.203 122.679 122.820 -0.572 0.000 1.865 478 A HA -0.241 4.063 4.320 -0.026 0.000 0.217 478 A C 2.190 179.537 177.584 -0.395 0.000 1.191 478 A CA 2.276 53.899 52.037 -0.690 0.000 0.623 478 A CB -0.746 17.657 19.000 -0.995 0.000 0.826 478 A HN 0.424 nan 8.150 nan 0.000 0.444 479 L N -1.487 119.507 121.223 -0.382 0.000 2.042 479 L HA -0.181 4.143 4.340 -0.026 0.000 0.210 479 L C 2.310 178.827 176.870 -0.588 0.000 1.076 479 L CA 2.400 56.979 54.840 -0.434 0.000 0.749 479 L CB -1.097 40.754 42.059 -0.347 0.000 0.893 479 L HN 0.569 nan 8.230 nan 0.000 0.432 480 Y N -0.624 119.217 120.300 -0.765 0.000 2.241 480 Y HA -0.300 4.236 4.550 -0.023 0.000 0.286 480 Y C 2.004 177.692 175.900 -0.354 0.000 1.166 480 Y CA 1.790 59.477 58.100 -0.688 0.000 1.203 480 Y CB -0.608 37.602 38.460 -0.416 0.000 0.977 480 Y HN 0.269 nan 8.280 nan 0.000 0.529 481 F N -1.513 118.253 119.950 -0.306 0.000 2.149 481 F HA -0.180 4.331 4.527 -0.026 0.000 0.294 481 F C 2.520 178.114 175.800 -0.343 0.000 1.095 481 F CA 0.931 58.736 58.000 -0.326 0.000 1.276 481 F CB -0.683 38.226 39.000 -0.152 0.000 1.023 481 F HN -0.166 nan 8.300 nan 0.000 0.480 482 I N 0.255 120.732 120.570 -0.156 0.000 2.248 482 I HA -0.309 3.845 4.170 -0.026 0.000 0.248 482 I C 2.131 178.089 176.117 -0.265 0.000 1.107 482 I CA 1.829 62.994 61.300 -0.225 0.000 1.373 482 I CB -1.001 36.827 38.000 -0.285 0.000 1.055 482 I HN 0.299 nan 8.210 nan 0.000 0.418 483 D N 0.148 120.314 120.400 -0.389 0.000 2.110 483 D HA -0.137 4.488 4.640 -0.026 0.000 0.202 483 D C 2.224 178.487 176.300 -0.062 0.000 0.975 483 D CA 1.159 55.009 54.000 -0.251 0.000 0.839 483 D CB -0.252 40.389 40.800 -0.265 0.000 0.996 483 D HN 0.074 nan 8.370 nan 0.000 0.464 484 K N -0.290 120.014 120.400 -0.159 0.000 2.228 484 K HA 0.110 4.415 4.320 -0.026 0.000 0.202 484 K C 1.280 177.843 176.600 -0.062 0.000 1.051 484 K CA 0.425 56.644 56.287 -0.113 0.000 0.960 484 K CB 0.124 32.435 32.500 -0.315 0.000 0.743 484 K HN 0.278 nan 8.250 nan 0.000 0.458 485 L N -0.155 121.015 121.223 -0.087 0.000 3.122 485 L HA 0.269 4.594 4.340 -0.026 0.000 0.274 485 L C 0.201 177.011 176.870 -0.100 0.000 1.222 485 L CA -0.087 54.708 54.840 -0.074 0.000 1.028 485 L CB 0.478 42.470 42.059 -0.111 0.000 1.386 485 L HN -0.020 nan 8.230 nan 0.000 0.578 486 A N 0.709 123.475 122.820 -0.090 0.000 2.748 486 A HA -0.230 4.075 4.320 -0.026 0.000 0.297 486 A C 0.490 177.985 177.584 -0.149 0.000 1.508 486 A CA 0.598 52.572 52.037 -0.105 0.000 0.799 486 A CB -2.043 16.885 19.000 -0.119 0.000 1.011 486 A HN 0.339 nan 8.150 nan 0.000 0.500 487 L N 0.083 121.197 121.223 -0.182 0.000 2.453 487 L HA 0.136 4.461 4.340 -0.026 0.000 0.272 487 L C 1.382 178.165 176.870 -0.145 0.000 1.182 487 L CA 0.095 54.799 54.840 -0.226 0.000 0.858 487 L CB 0.415 42.309 42.059 -0.275 0.000 1.120 487 L HN 0.569 nan 8.230 nan 0.000 0.474 488 R N 2.379 122.810 120.500 -0.116 0.000 2.641 488 R HA 0.199 4.524 4.340 -0.026 0.000 0.269 488 R C 1.123 177.388 176.300 -0.058 0.000 1.074 488 R CA 0.005 56.071 56.100 -0.056 0.000 1.133 488 R CB 0.345 30.637 30.300 -0.015 0.000 1.029 488 R HN 0.786 nan 8.270 nan 0.000 0.488 489 A N 2.085 124.889 122.820 -0.027 0.000 1.870 489 A HA -0.102 4.203 4.320 -0.026 0.000 0.219 489 A C 1.247 178.805 177.584 -0.043 0.000 1.224 489 A CA 1.864 53.882 52.037 -0.032 0.000 0.650 489 A CB -1.168 17.831 19.000 -0.002 0.000 0.836 489 A HN 1.090 nan 8.150 nan 0.000 0.454 490 G N -0.853 107.932 108.800 -0.026 0.000 2.980 490 G HA2 -0.069 3.876 3.960 -0.026 0.000 0.255 490 G HA3 -0.069 3.876 3.960 -0.026 0.000 0.255 490 G C -0.575 174.316 174.900 -0.015 0.000 1.020 490 G CA 0.025 45.107 45.100 -0.030 0.000 1.230 490 G HN 0.612 nan 8.290 nan 0.000 0.580 491 N N 0.180 118.878 118.700 -0.002 0.000 2.444 491 N HA 0.404 5.129 4.740 -0.026 0.000 0.255 491 N C 0.584 176.096 175.510 0.002 0.000 1.255 491 N CA 0.122 53.174 53.050 0.003 0.000 0.933 491 N CB 0.650 39.143 38.487 0.010 0.000 1.143 491 N HN 0.792 nan 8.380 nan 0.000 0.453 492 E N 1.347 121.550 120.200 0.005 0.000 2.217 492 E HA 0.049 4.383 4.350 -0.026 0.000 0.279 492 E C -0.680 175.923 176.600 0.006 0.000 1.068 492 E CA -0.492 55.911 56.400 0.006 0.000 0.882 492 E CB 0.430 30.134 29.700 0.007 0.000 1.039 492 E HN 0.082 nan 8.360 nan 0.000 0.418 493 K N 3.026 123.429 120.400 0.005 0.000 2.090 493 K HA 0.242 4.547 4.320 -0.026 0.000 0.250 493 K C -0.598 176.003 176.600 0.002 0.000 1.004 493 K CA -0.686 55.602 56.287 0.003 0.000 0.919 493 K CB 1.043 33.542 32.500 -0.001 0.000 1.045 493 K HN 0.600 nan 8.250 nan 0.000 0.471 494 E N 1.240 121.439 120.200 -0.001 0.000 2.316 494 E HA 0.044 4.378 4.350 -0.026 0.000 0.275 494 E C -0.836 175.764 176.600 0.000 0.000 1.029 494 E CA -0.175 56.226 56.400 0.001 0.000 0.871 494 E CB 0.586 30.285 29.700 -0.000 0.000 1.022 494 E HN 0.235 nan 8.360 nan 0.000 0.418 495 E N 1.571 121.774 120.200 0.006 0.000 2.229 495 E HA 0.386 4.721 4.350 -0.026 0.000 0.283 495 E C 0.743 177.352 176.600 0.014 0.000 1.030 495 E CA 0.215 56.622 56.400 0.011 0.000 0.836 495 E CB 1.267 30.977 29.700 0.016 0.000 1.068 495 E HN 0.726 nan 8.360 nan 0.000 0.401 496 G N 2.625 111.435 108.800 0.016 0.000 2.199 496 G HA2 -0.375 3.570 3.960 -0.026 0.000 0.254 496 G HA3 -0.375 3.570 3.960 -0.026 0.000 0.254 496 G C 0.957 175.877 174.900 0.033 0.000 0.982 496 G CA 0.507 45.624 45.100 0.028 0.000 0.632 496 G HN 0.509 nan 8.290 nan 0.000 0.529 497 E N -0.142 120.070 120.200 0.020 0.000 2.465 497 E HA 0.315 4.649 4.350 -0.026 0.000 0.209 497 E C 1.087 177.708 176.600 0.034 0.000 0.951 497 E CA 1.326 57.745 56.400 0.031 0.000 0.997 497 E CB 0.698 30.407 29.700 0.015 0.000 1.025 497 E HN 0.548 nan 8.360 nan 0.000 0.500 498 T N -0.859 113.662 114.554 -0.055 0.000 2.864 498 T HA 0.724 5.059 4.350 -0.026 0.000 0.289 498 T C -0.539 173.963 174.700 -0.331 0.000 1.082 498 T CA -0.542 61.403 62.100 -0.259 0.000 1.009 498 T CB 1.516 70.302 68.868 -0.137 0.000 1.234 498 T HN 0.018 nan 8.240 nan 0.000 0.526 499 A N 0.981 123.481 122.820 -0.533 0.000 2.450 499 A HA 0.433 4.738 4.320 -0.026 0.000 0.255 499 A C -0.004 177.529 177.584 -0.085 0.000 1.096 499 A CA -0.287 51.618 52.037 -0.220 0.000 0.778 499 A CB -0.363 18.552 19.000 -0.142 0.000 1.031 499 A HN 0.796 nan 8.150 nan 0.000 0.494 500 D N 2.519 122.908 120.400 -0.019 0.000 2.359 500 D HA 0.372 4.996 4.640 -0.026 0.000 0.250 500 D C 0.530 176.853 176.300 0.038 0.000 1.264 500 D CA 0.746 54.756 54.000 0.017 0.000 0.911 500 D CB 0.227 41.055 40.800 0.046 0.000 1.056 500 D HN 0.608 nan 8.370 nan 0.000 0.499 501 T N -0.036 114.534 114.554 0.026 0.000 2.888 501 T HA 0.726 5.061 4.350 -0.026 0.000 0.288 501 T C -0.120 174.581 174.700 0.002 0.000 1.063 501 T CA -0.822 61.299 62.100 0.036 0.000 1.010 501 T CB 1.432 70.328 68.868 0.047 0.000 1.214 501 T HN 0.299 nan 8.240 nan 0.000 0.533 502 V N -2.131 117.771 119.914 -0.020 0.000 3.049 502 V HA 0.992 5.097 4.120 -0.026 0.000 0.309 502 V C 0.175 176.206 176.094 -0.105 0.000 1.148 502 V CA -0.267 61.964 62.300 -0.115 0.000 0.990 502 V CB 1.403 33.036 31.823 -0.316 0.000 1.039 502 V HN 1.323 nan 8.190 nan 0.000 0.430 503 G N -0.335 108.387 108.800 -0.129 0.000 3.019 503 G HA2 0.339 4.283 3.960 -0.026 0.000 0.152 503 G HA3 0.339 4.283 3.960 -0.026 0.000 0.152 503 G C 0.763 175.525 174.900 -0.230 0.000 1.320 503 G CA 0.375 45.399 45.100 -0.126 0.000 1.013 503 G HN 1.107 nan 8.290 nan 0.000 0.593 504 C N -1.052 118.157 119.300 -0.151 0.000 2.522 504 C HA 0.057 4.501 4.460 -0.026 0.000 0.280 504 C C 3.089 178.089 174.990 0.016 0.000 1.303 504 C CA 1.327 60.279 59.018 -0.110 0.000 1.709 504 C CB -0.977 26.701 27.740 -0.103 0.000 2.071 504 C HN 0.580 nan 8.230 nan 0.000 0.492 505 C N 1.552 120.837 119.300 -0.025 0.000 2.435 505 C HA -0.011 4.434 4.460 -0.026 0.000 0.279 505 C C 2.531 177.586 174.990 0.109 0.000 1.321 505 C CA 1.493 60.528 59.018 0.029 0.000 1.752 505 C CB -1.342 26.380 27.740 -0.030 0.000 1.959 505 C HN 0.828 nan 8.230 nan 0.000 0.500 506 S N 0.144 115.858 115.700 0.023 0.000 2.660 506 S HA 0.314 4.768 4.470 -0.026 0.000 0.227 506 S C 0.175 174.763 174.600 -0.021 0.000 0.948 506 S CA -0.119 58.085 58.200 0.006 0.000 0.948 506 S CB -0.567 62.620 63.200 -0.023 0.000 0.779 506 S HN 0.529 nan 8.310 nan 0.000 0.487 507 L N 2.410 123.626 121.223 -0.011 0.000 2.453 507 L HA 0.243 4.568 4.340 -0.026 0.000 0.272 507 L C 0.868 177.779 176.870 0.070 0.000 1.182 507 L CA 0.069 54.881 54.840 -0.047 0.000 0.858 507 L CB 0.382 42.403 42.059 -0.062 0.000 1.120 507 L HN 0.205 nan 8.230 nan 0.000 0.474 508 R N 1.135 121.813 120.500 0.296 0.000 2.758 508 R HA 0.226 4.550 4.340 -0.026 0.000 0.265 508 R C 0.973 177.232 176.300 -0.069 0.000 1.016 508 R CA -0.648 55.488 56.100 0.060 0.000 1.040 508 R CB 1.569 31.855 30.300 -0.024 0.000 1.152 508 R HN 0.579 nan 8.270 nan 0.000 0.503 509 V N -0.420 119.417 119.914 -0.128 0.000 2.867 509 V HA -0.188 3.917 4.120 -0.026 0.000 0.260 509 V C 1.209 177.207 176.094 -0.159 0.000 1.099 509 V CA 1.971 64.186 62.300 -0.142 0.000 1.122 509 V CB -0.776 30.973 31.823 -0.123 0.000 0.708 509 V HN 0.896 nan 8.190 nan 0.000 0.490 510 E N -0.776 119.278 120.200 -0.244 0.000 2.489 510 E HA -0.044 4.291 4.350 -0.026 0.000 0.193 510 E C 1.483 177.941 176.600 -0.236 0.000 1.057 510 E CA 0.875 57.124 56.400 -0.251 0.000 0.866 510 E CB -0.500 29.029 29.700 -0.284 0.000 0.916 510 E HN 0.831 nan 8.360 nan 0.000 0.500 511 H N 0.550 119.635 119.070 0.026 0.000 2.551 511 H HA 0.183 4.725 4.556 -0.023 0.000 0.271 511 H C 0.232 175.625 175.328 0.110 0.000 0.984 511 H CA 0.157 56.277 56.048 0.121 0.000 1.164 511 H CB 0.409 30.219 29.762 0.080 0.000 1.437 511 H HN 0.152 nan 8.280 nan 0.000 0.550 512 I N -2.274 118.318 120.570 0.037 0.000 2.934 512 I HA 0.594 4.749 4.170 -0.026 0.000 0.306 512 I C -0.676 175.357 176.117 -0.140 0.000 1.110 512 I CA -1.199 60.033 61.300 -0.114 0.000 1.019 512 I CB 1.950 39.785 38.000 -0.275 0.000 1.227 512 I HN 0.040 nan 8.210 nan 0.000 0.434 513 N N 1.395 119.986 118.700 -0.182 0.000 2.324 513 N HA 0.701 5.426 4.740 -0.026 0.000 0.285 513 N C -1.775 173.474 175.510 -0.435 0.000 1.076 513 N CA -0.532 52.366 53.050 -0.254 0.000 0.864 513 N CB 1.976 40.389 38.487 -0.123 0.000 1.632 513 N HN 0.868 nan 8.380 nan 0.000 0.478 514 L N 3.127 124.014 121.223 -0.560 0.000 2.287 514 L HA 0.447 4.771 4.340 -0.026 0.000 0.287 514 L C -0.587 176.100 176.870 -0.304 0.000 1.022 514 L CA -0.503 54.029 54.840 -0.514 0.000 0.814 514 L CB 1.137 42.731 42.059 -0.774 0.000 1.217 514 L HN 0.538 nan 8.230 nan 0.000 0.420 515 H N 3.182 122.450 119.070 0.330 0.000 2.645 515 H HA 0.274 4.815 4.556 -0.026 0.000 0.257 515 H C -1.986 173.511 175.328 0.281 0.000 1.269 515 H CA -1.785 54.426 56.048 0.271 0.000 1.409 515 H CB 0.747 30.585 29.762 0.128 0.000 1.434 515 H HN 0.337 nan 8.280 nan 0.000 0.505 516 P HA -0.282 nan 4.420 nan 0.000 0.219 516 P C 0.318 177.490 177.300 -0.214 0.000 1.159 516 P CA 1.596 64.603 63.100 -0.156 0.000 0.944 516 P CB 0.405 32.041 31.700 -0.107 0.000 0.792 517 E N -0.874 119.273 120.200 -0.088 0.000 2.133 517 E HA 0.507 4.842 4.350 -0.026 0.000 0.274 517 E C -1.357 175.248 176.600 0.008 0.000 0.930 517 E CA -0.734 55.616 56.400 -0.084 0.000 0.770 517 E CB 0.391 30.034 29.700 -0.095 0.000 1.104 517 E HN -0.169 nan 8.360 nan 0.000 0.403 518 L N 3.809 125.033 121.223 0.002 0.000 2.506 518 L HA 0.353 4.678 4.340 -0.026 0.000 0.257 518 L C -0.965 175.895 176.870 -0.017 0.000 0.964 518 L CA -0.170 54.667 54.840 -0.005 0.000 0.836 518 L CB 2.068 44.116 42.059 -0.020 0.000 1.384 518 L HN 0.712 nan 8.230 nan 0.000 0.410 519 D N 3.339 123.724 120.400 -0.025 0.000 2.913 519 D HA -0.213 4.412 4.640 -0.026 0.000 0.228 519 D C 1.118 177.410 176.300 -0.013 0.000 1.180 519 D CA 1.924 55.915 54.000 -0.016 0.000 0.761 519 D CB -1.062 39.732 40.800 -0.011 0.000 1.085 519 D HN 1.317 nan 8.370 nan 0.000 0.420 520 G N -0.558 108.229 108.800 -0.021 0.000 2.159 520 G HA2 -0.227 3.718 3.960 -0.026 0.000 0.256 520 G HA3 -0.227 3.718 3.960 -0.026 0.000 0.256 520 G C -0.088 174.790 174.900 -0.036 0.000 0.977 520 G CA 0.788 45.871 45.100 -0.028 0.000 0.652 520 G HN 0.816 nan 8.290 nan 0.000 0.531 521 Q N -1.451 118.331 119.800 -0.030 0.000 2.825 521 Q HA 0.584 4.909 4.340 -0.026 0.000 0.219 521 Q C -0.671 175.336 176.000 0.012 0.000 0.942 521 Q CA 0.073 55.859 55.803 -0.028 0.000 1.147 521 Q CB 0.612 29.348 28.738 -0.005 0.000 1.723 521 Q HN 1.355 nan 8.270 nan 0.000 0.541 522 E N 1.246 121.460 120.200 0.023 0.000 6.778 522 E HA 0.064 4.399 4.350 -0.026 0.000 0.254 522 E C -1.845 174.791 176.600 0.061 0.000 0.954 522 E CA -0.091 56.258 56.400 -0.085 0.000 1.438 522 E CB -0.499 29.128 29.700 -0.122 0.000 0.922 522 E HN 0.563 nan 8.360 nan 0.000 0.430 523 Y N 2.678 122.962 120.300 -0.026 0.000 2.425 523 Y HA 0.407 4.941 4.550 -0.026 0.000 0.331 523 Y C 0.884 176.966 175.900 0.304 0.000 1.157 523 Y CA -0.476 57.577 58.100 -0.079 0.000 1.372 523 Y CB 0.871 38.899 38.460 -0.719 0.000 1.253 523 Y HN 0.268 nan 8.280 nan 0.000 0.536 524 V N 4.105 124.338 119.914 0.533 0.000 2.481 524 V HA 0.325 4.429 4.120 -0.026 0.000 0.286 524 V C -0.277 176.040 176.094 0.371 0.000 1.042 524 V CA -0.947 61.592 62.300 0.398 0.000 0.928 524 V CB 1.410 33.374 31.823 0.235 0.000 0.986 524 V HN 0.484 nan 8.190 nan 0.000 0.462 525 V N 3.638 123.633 119.914 0.135 0.000 2.334 525 V HA 0.339 4.444 4.120 -0.026 0.000 0.281 525 V C 0.071 176.014 176.094 -0.252 0.000 1.016 525 V CA -0.513 61.689 62.300 -0.163 0.000 0.832 525 V CB 1.361 32.990 31.823 -0.323 0.000 0.999 525 V HN 0.997 nan 8.190 nan 0.000 0.439 526 E N 4.743 124.851 120.200 -0.153 0.000 2.044 526 E HA 0.380 4.715 4.350 -0.026 0.000 0.282 526 E C -1.131 175.360 176.600 -0.181 0.000 1.031 526 E CA -0.429 55.907 56.400 -0.107 0.000 0.824 526 E CB 0.466 30.255 29.700 0.149 0.000 1.076 526 E HN 0.536 nan 8.360 nan 0.000 0.395 527 F N 3.254 123.205 119.950 0.002 0.000 2.396 527 F HA 0.295 4.809 4.527 -0.022 0.000 0.343 527 F C 0.361 176.285 175.800 0.208 0.000 1.104 527 F CA -0.299 57.817 58.000 0.194 0.000 1.161 527 F CB 1.188 40.405 39.000 0.362 0.000 1.146 527 F HN 0.376 nan 8.300 nan 0.000 0.522 528 D N 4.511 125.281 120.400 0.615 0.000 2.613 528 D HA 0.398 5.023 4.640 -0.026 0.000 0.230 528 D C -1.356 175.302 176.300 0.597 0.000 1.365 528 D CA -0.160 54.133 54.000 0.489 0.000 0.976 528 D CB 0.955 42.026 40.800 0.451 0.000 1.415 528 D HN 0.301 nan 8.370 nan 0.000 0.589 529 F N 0.587 120.692 119.950 0.258 0.000 2.770 529 F HA 0.479 4.990 4.527 -0.028 0.000 0.313 529 F C -1.949 173.901 175.800 0.082 0.000 1.154 529 F CA -1.293 56.781 58.000 0.123 0.000 0.923 529 F CB 0.866 39.769 39.000 -0.161 0.000 1.301 529 F HN 0.019 nan 8.300 nan 0.000 0.449 530 L N 2.551 123.880 121.223 0.177 0.000 2.278 530 L HA 0.636 4.961 4.340 -0.026 0.000 0.287 530 L C 0.810 177.770 176.870 0.150 0.000 1.072 530 L CA -0.136 54.758 54.840 0.089 0.000 0.819 530 L CB 0.799 42.911 42.059 0.087 0.000 1.176 530 L HN 0.986 nan 8.230 nan 0.000 0.435 531 G N 3.015 111.864 108.800 0.082 0.000 2.531 531 G HA2 0.284 4.229 3.960 -0.026 0.000 0.253 531 G HA3 0.284 4.229 3.960 -0.026 0.000 0.253 531 G C 0.446 175.395 174.900 0.082 0.000 1.439 531 G CA -0.541 44.633 45.100 0.124 0.000 1.056 531 G HN 0.562 nan 8.290 nan 0.000 0.555 532 R N -0.086 120.458 120.500 0.074 0.000 2.899 532 R HA -0.128 4.196 4.340 -0.026 0.000 0.119 532 R C 0.241 176.579 176.300 0.063 0.000 0.526 532 R CA 1.256 57.396 56.100 0.067 0.000 1.679 532 R CB -0.595 29.749 30.300 0.073 0.000 0.508 532 R HN 0.627 nan 8.270 nan 0.000 0.606 533 D N 0.971 121.409 120.400 0.064 0.000 6.521 533 D HA -0.099 4.526 4.640 -0.026 0.000 0.249 533 D C -0.116 176.214 176.300 0.050 0.000 1.546 533 D CA 0.770 54.806 54.000 0.060 0.000 1.189 533 D CB -0.627 40.205 40.800 0.053 0.000 1.515 533 D HN 0.317 nan 8.370 nan 0.000 0.872 534 S N -0.191 115.541 115.700 0.053 0.000 3.217 534 S HA -0.229 4.226 4.470 -0.026 0.000 0.324 534 S C 0.492 175.110 174.600 0.030 0.000 0.758 534 S CA 0.086 58.313 58.200 0.044 0.000 1.284 534 S CB -1.034 62.191 63.200 0.042 0.000 0.799 534 S HN 0.473 nan 8.310 nan 0.000 0.409 535 I N 1.729 122.316 120.570 0.030 0.000 2.379 535 I HA 0.185 4.340 4.170 -0.026 0.000 0.290 535 I C 1.054 177.164 176.117 -0.011 0.000 1.063 535 I CA -0.726 60.582 61.300 0.014 0.000 1.351 535 I CB 0.366 38.381 38.000 0.025 0.000 1.410 535 I HN 0.405 nan 8.210 nan 0.000 0.505 536 R N 4.973 125.456 120.500 -0.029 0.000 2.404 536 R HA 0.046 4.370 4.340 -0.026 0.000 0.315 536 R C -0.965 175.260 176.300 -0.124 0.000 1.032 536 R CA -0.072 55.989 56.100 -0.065 0.000 0.992 536 R CB 0.132 30.408 30.300 -0.041 0.000 0.959 536 R HN 0.767 nan 8.270 nan 0.000 0.428 537 Y N 5.636 125.668 120.300 -0.448 0.000 2.341 537 Y HA 0.182 4.715 4.550 -0.029 0.000 0.340 537 Y C -1.471 174.175 175.900 -0.424 0.000 0.997 537 Y CA -0.558 57.204 58.100 -0.563 0.000 1.149 537 Y CB 0.708 38.557 38.460 -1.017 0.000 1.171 537 Y HN 0.607 nan 8.280 nan 0.000 0.494 538 Y N 7.214 127.181 120.300 -0.555 0.000 2.329 538 Y HA 0.505 5.038 4.550 -0.027 0.000 0.328 538 Y C -1.736 173.983 175.900 -0.301 0.000 0.992 538 Y CA -0.825 57.121 58.100 -0.255 0.000 1.151 538 Y CB 0.796 39.166 38.460 -0.151 0.000 1.150 538 Y HN 0.725 nan 8.280 nan 0.000 0.450 539 N N 4.079 122.449 118.700 -0.551 0.000 2.367 539 N HA 0.338 5.062 4.740 -0.026 0.000 0.278 539 N C -2.075 173.302 175.510 -0.222 0.000 1.117 539 N CA -0.815 52.005 53.050 -0.384 0.000 0.867 539 N CB 1.923 40.323 38.487 -0.143 0.000 1.649 539 N HN 0.584 nan 8.380 nan 0.000 0.479 540 K N 1.240 121.505 120.400 -0.224 0.000 2.292 540 K HA 0.470 4.775 4.320 -0.026 0.000 0.270 540 K C -0.946 175.677 176.600 0.039 0.000 1.062 540 K CA -0.493 55.739 56.287 -0.091 0.000 0.916 540 K CB 1.348 33.776 32.500 -0.120 0.000 1.166 540 K HN 0.187 nan 8.250 nan 0.000 0.458 541 V N 4.905 124.898 119.914 0.132 0.000 2.334 541 V HA 0.298 4.403 4.120 -0.026 0.000 0.281 541 V C -2.323 173.904 176.094 0.222 0.000 1.016 541 V CA -2.525 59.895 62.300 0.201 0.000 0.832 541 V CB 1.042 33.062 31.823 0.328 0.000 0.999 541 V HN 0.573 nan 8.190 nan 0.000 0.439 542 P HA 0.196 nan 4.420 nan 0.000 0.267 542 P C -0.196 177.276 177.300 0.286 0.000 1.209 542 P CA 0.386 63.621 63.100 0.224 0.000 0.763 542 P CB 0.910 32.707 31.700 0.161 0.000 0.816 543 V N 0.913 121.032 119.914 0.342 0.000 3.139 543 V HA 0.569 4.673 4.120 -0.026 0.000 0.310 543 V C -0.082 176.178 176.094 0.276 0.000 1.260 543 V CA -0.977 61.548 62.300 0.375 0.000 1.064 543 V CB 1.477 33.569 31.823 0.449 0.000 1.160 543 V HN 0.252 nan 8.190 nan 0.000 0.470 544 E N 0.306 120.603 120.200 0.162 0.000 2.374 544 E HA 0.237 4.571 4.350 -0.026 0.000 0.260 544 E C 0.485 177.055 176.600 -0.049 0.000 1.101 544 E CA -0.426 56.016 56.400 0.071 0.000 0.907 544 E CB 1.186 30.918 29.700 0.053 0.000 1.014 544 E HN 0.598 nan 8.360 nan 0.000 0.427 545 K N 1.158 121.504 120.400 -0.090 0.000 2.097 545 K HA -0.093 4.212 4.320 -0.026 0.000 0.205 545 K C 1.841 178.254 176.600 -0.312 0.000 1.050 545 K CA 0.758 56.818 56.287 -0.379 0.000 0.938 545 K CB 0.027 32.354 32.500 -0.288 0.000 0.718 545 K HN 0.253 nan 8.250 nan 0.000 0.442 546 R N 0.910 121.295 120.500 -0.192 0.000 2.091 546 R HA -0.109 4.216 4.340 -0.026 0.000 0.238 546 R C 2.466 178.517 176.300 -0.415 0.000 1.136 546 R CA 1.516 57.507 56.100 -0.182 0.000 0.959 546 R CB -1.000 29.358 30.300 0.097 0.000 0.856 546 R HN 0.190 nan 8.270 nan 0.000 0.437 547 V N -0.944 118.563 119.914 -0.679 0.000 2.379 547 V HA -0.156 3.949 4.120 -0.026 0.000 0.245 547 V C 2.204 178.067 176.094 -0.386 0.000 1.044 547 V CA 1.323 63.166 62.300 -0.762 0.000 1.036 547 V CB -1.087 30.175 31.823 -0.934 0.000 0.664 547 V HN 0.015 nan 8.190 nan 0.000 0.453 548 F N 1.366 121.080 119.950 -0.392 0.000 2.043 548 F HA -0.253 4.259 4.527 -0.025 0.000 0.297 548 F C 2.636 178.220 175.800 -0.360 0.000 1.121 548 F CA 2.491 60.297 58.000 -0.323 0.000 1.199 548 F CB -0.140 38.613 39.000 -0.410 0.000 0.968 548 F HN -0.025 nan 8.300 nan 0.000 0.478 549 K N 0.099 120.447 120.400 -0.086 0.000 2.152 549 K HA -0.210 4.095 4.320 -0.026 0.000 0.206 549 K C 1.915 178.340 176.600 -0.292 0.000 1.048 549 K CA 1.502 57.700 56.287 -0.148 0.000 0.933 549 K CB -0.262 32.141 32.500 -0.163 0.000 0.721 549 K HN 0.295 nan 8.250 nan 0.000 0.447 550 N N 0.358 118.816 118.700 -0.403 0.000 2.270 550 N HA -0.095 4.630 4.740 -0.026 0.000 0.181 550 N C 1.711 176.507 175.510 -1.190 0.000 1.016 550 N CA 0.822 53.484 53.050 -0.646 0.000 0.870 550 N CB 0.080 38.271 38.487 -0.492 0.000 0.979 550 N HN 0.158 nan 8.380 nan 0.000 0.431 551 L N 1.443 122.203 121.223 -0.771 0.000 2.056 551 L HA -0.162 4.163 4.340 -0.026 0.000 0.207 551 L C 2.365 178.890 176.870 -0.576 0.000 1.078 551 L CA 1.089 55.532 54.840 -0.662 0.000 0.749 551 L CB -0.287 41.525 42.059 -0.412 0.000 0.901 551 L HN 0.177 nan 8.230 nan 0.000 0.433 552 Q N -0.643 118.883 119.800 -0.456 0.000 2.226 552 Q HA -0.244 4.081 4.340 -0.026 0.000 0.204 552 Q C 2.131 177.974 176.000 -0.263 0.000 0.975 552 Q CA 1.140 56.766 55.803 -0.295 0.000 0.866 552 Q CB -0.187 28.444 28.738 -0.179 0.000 0.915 552 Q HN 0.350 nan 8.270 nan 0.000 0.440 553 L N -0.066 120.927 121.223 -0.383 0.000 2.109 553 L HA -0.065 4.260 4.340 -0.026 0.000 0.207 553 L C 1.583 178.415 176.870 -0.063 0.000 1.086 553 L CA 1.552 56.247 54.840 -0.241 0.000 0.760 553 L CB -0.392 41.507 42.059 -0.267 0.000 0.910 553 L HN 0.142 nan 8.230 nan 0.000 0.437 554 F N -1.559 118.334 119.950 -0.095 0.000 2.802 554 F HA 0.026 4.538 4.527 -0.026 0.000 0.300 554 F C 1.520 177.242 175.800 -0.130 0.000 1.168 554 F CA -0.090 57.844 58.000 -0.109 0.000 1.433 554 F CB -0.259 38.647 39.000 -0.157 0.000 1.115 554 F HN 0.031 nan 8.300 nan 0.000 0.582 555 M N 1.136 120.724 119.600 -0.021 0.000 2.876 555 M HA 0.145 4.609 4.480 -0.026 0.000 0.367 555 M C -0.513 175.751 176.300 -0.060 0.000 1.242 555 M CA 0.093 55.353 55.300 -0.066 0.000 0.889 555 M CB 0.300 32.822 32.600 -0.131 0.000 1.353 555 M HN 0.056 nan 8.290 nan 0.000 0.511 556 E N -0.260 119.921 120.200 -0.032 0.000 2.187 556 E HA 0.370 4.705 4.350 -0.026 0.000 0.268 556 E C -0.542 176.048 176.600 -0.018 0.000 0.896 556 E CA -0.865 55.518 56.400 -0.029 0.000 0.766 556 E CB 0.976 30.661 29.700 -0.026 0.000 1.142 556 E HN 0.135 nan 8.360 nan 0.000 0.408 557 N N 1.949 120.637 118.700 -0.021 0.000 2.726 557 N HA -0.155 4.570 4.740 -0.026 0.000 0.253 557 N C -1.458 174.041 175.510 -0.018 0.000 1.059 557 N CA 0.968 54.008 53.050 -0.017 0.000 0.701 557 N CB -0.559 37.922 38.487 -0.010 0.000 0.899 557 N HN 0.631 nan 8.380 nan 0.000 0.548 558 K N 0.492 120.876 120.400 -0.026 0.000 2.543 558 K HA 0.229 4.534 4.320 -0.026 0.000 0.255 558 K C -0.787 175.791 176.600 -0.037 0.000 0.934 558 K CA -0.727 55.543 56.287 -0.029 0.000 0.810 558 K CB 1.445 33.925 32.500 -0.033 0.000 1.315 558 K HN -0.021 nan 8.250 nan 0.000 0.433 559 Q N 2.547 122.327 119.800 -0.034 0.000 2.259 559 Q HA 0.185 4.510 4.340 -0.026 0.000 0.249 559 Q C -2.039 173.931 176.000 -0.050 0.000 0.914 559 Q CA -2.182 53.599 55.803 -0.037 0.000 0.904 559 Q CB 0.509 29.230 28.738 -0.028 0.000 1.213 559 Q HN 0.293 nan 8.270 nan 0.000 0.428 560 P HA -0.238 nan 4.420 nan 0.000 0.221 560 P C 0.355 177.599 177.300 -0.094 0.000 1.153 560 P CA 1.576 64.622 63.100 -0.089 0.000 0.858 560 P CB 0.337 31.986 31.700 -0.085 0.000 0.783 561 E N -1.177 118.987 120.200 -0.061 0.000 2.516 561 E HA -0.031 4.303 4.350 -0.026 0.000 0.199 561 E C 0.231 176.812 176.600 -0.032 0.000 1.069 561 E CA 0.488 56.862 56.400 -0.043 0.000 0.876 561 E CB -0.524 29.162 29.700 -0.023 0.000 0.843 561 E HN 0.407 nan 8.360 nan 0.000 0.530 562 D N 0.954 121.330 120.400 -0.040 0.000 2.225 562 D HA 0.085 4.710 4.640 -0.026 0.000 0.249 562 D C -0.457 175.822 176.300 -0.035 0.000 1.052 562 D CA -0.389 53.592 54.000 -0.031 0.000 0.909 562 D CB 0.998 41.779 40.800 -0.032 0.000 1.186 562 D HN -0.097 nan 8.370 nan 0.000 0.431 563 D N 1.169 121.556 120.400 -0.022 0.000 2.401 563 D HA -0.018 4.607 4.640 -0.026 0.000 0.254 563 D C 1.209 177.471 176.300 -0.064 0.000 1.192 563 D CA -0.308 53.681 54.000 -0.020 0.000 0.885 563 D CB 1.058 41.859 40.800 0.003 0.000 1.147 563 D HN 0.190 nan 8.370 nan 0.000 0.478 564 L N 3.278 124.429 121.223 -0.120 0.000 2.017 564 L HA -0.004 4.320 4.340 -0.026 0.000 0.208 564 L C 0.630 177.271 176.870 -0.381 0.000 1.073 564 L CA 1.668 56.342 54.840 -0.277 0.000 0.745 564 L CB -0.265 41.537 42.059 -0.428 0.000 0.894 564 L HN 0.329 nan 8.230 nan 0.000 0.432 565 F N 1.784 121.702 119.950 -0.052 0.000 2.560 565 F HA 0.218 4.730 4.527 -0.026 0.000 0.338 565 F C 0.346 176.067 175.800 -0.131 0.000 1.201 565 F CA -1.412 56.500 58.000 -0.147 0.000 1.291 565 F CB -0.514 38.417 39.000 -0.114 0.000 1.627 565 F HN 0.190 nan 8.300 nan 0.000 0.588 566 D N 0.201 120.594 120.400 -0.012 0.000 2.358 566 D HA 0.142 4.767 4.640 -0.026 0.000 0.244 566 D C 0.875 177.153 176.300 -0.036 0.000 1.163 566 D CA -0.619 53.371 54.000 -0.017 0.000 0.945 566 D CB 0.608 41.392 40.800 -0.027 0.000 1.152 566 D HN 0.293 nan 8.370 nan 0.000 0.451 567 R N -1.893 118.591 120.500 -0.027 0.000 3.875 567 R HA -0.136 4.189 4.340 -0.026 0.000 0.321 567 R C -1.262 175.014 176.300 -0.040 0.000 1.196 567 R CA 0.465 56.545 56.100 -0.034 0.000 0.868 567 R CB -1.412 28.861 30.300 -0.045 0.000 1.333 567 R HN 0.568 nan 8.270 nan 0.000 0.522 568 L N 0.918 122.127 121.223 -0.024 0.000 2.513 568 L HA 0.518 4.842 4.340 -0.026 0.000 0.261 568 L C -1.426 175.436 176.870 -0.013 0.000 0.945 568 L CA -0.588 54.233 54.840 -0.032 0.000 0.848 568 L CB 2.022 44.050 42.059 -0.051 0.000 1.334 568 L HN 0.397 nan 8.230 nan 0.000 0.407 569 N N -0.469 118.217 118.700 -0.023 0.000 2.825 569 N HA 0.377 5.102 4.740 -0.026 0.000 0.253 569 N C 0.462 175.960 175.510 -0.020 0.000 1.426 569 N CA -0.100 52.941 53.050 -0.014 0.000 0.851 569 N CB 0.704 39.189 38.487 -0.004 0.000 1.470 569 N HN 0.484 nan 8.380 nan 0.000 0.517 570 T N -3.360 111.185 114.554 -0.014 0.000 2.699 570 T HA -0.122 4.213 4.350 -0.026 0.000 0.268 570 T C 1.877 176.578 174.700 0.003 0.000 1.036 570 T CA 1.636 63.730 62.100 -0.009 0.000 1.147 570 T CB -1.320 67.547 68.868 -0.002 0.000 0.862 570 T HN 0.685 nan 8.240 nan 0.000 0.446 571 G N 1.219 110.022 108.800 0.005 0.000 2.529 571 G HA2 -0.226 3.718 3.960 -0.026 0.000 0.219 571 G HA3 -0.226 3.718 3.960 -0.026 0.000 0.219 571 G C 1.766 176.675 174.900 0.015 0.000 1.177 571 G CA 1.407 46.513 45.100 0.010 0.000 0.773 571 G HN 0.511 nan 8.290 nan 0.000 0.573 572 I N 0.449 121.024 120.570 0.009 0.000 2.233 572 I HA -0.023 4.132 4.170 -0.026 0.000 0.243 572 I C 2.690 178.831 176.117 0.040 0.000 1.093 572 I CA 1.158 62.468 61.300 0.015 0.000 1.380 572 I CB -0.867 37.129 38.000 -0.007 0.000 1.067 572 I HN 0.361 nan 8.210 nan 0.000 0.413 573 L N 1.374 122.609 121.223 0.021 0.000 2.043 573 L HA -0.231 4.093 4.340 -0.026 0.000 0.212 573 L C 2.201 179.119 176.870 0.080 0.000 1.075 573 L CA 2.181 57.048 54.840 0.045 0.000 0.752 573 L CB -1.047 41.001 42.059 -0.018 0.000 0.891 573 L HN 0.307 nan 8.230 nan 0.000 0.432 574 N N 0.097 118.825 118.700 0.048 0.000 2.216 574 N HA -0.200 4.524 4.740 -0.026 0.000 0.183 574 N C 1.794 177.329 175.510 0.042 0.000 1.017 574 N CA 1.453 54.529 53.050 0.044 0.000 0.861 574 N CB -0.260 38.246 38.487 0.032 0.000 0.986 574 N HN 0.459 nan 8.380 nan 0.000 0.428 575 K N 1.107 121.537 120.400 0.051 0.000 2.063 575 K HA -0.186 4.118 4.320 -0.026 0.000 0.208 575 K C 2.024 178.672 176.600 0.079 0.000 1.048 575 K CA 1.393 57.711 56.287 0.051 0.000 0.928 575 K CB -0.598 31.930 32.500 0.047 0.000 0.713 575 K HN 0.354 nan 8.250 nan 0.000 0.442 576 H N 0.109 119.185 119.070 0.009 0.000 2.456 576 H HA -0.056 4.484 4.556 -0.026 0.000 0.296 576 H C 1.687 177.032 175.328 0.029 0.000 1.079 576 H CA 1.377 57.433 56.048 0.014 0.000 1.322 576 H CB 0.218 29.986 29.762 0.009 0.000 1.388 576 H HN 0.244 nan 8.280 nan 0.000 0.538 577 L N 0.709 121.858 121.223 -0.123 0.000 2.049 577 L HA -0.147 4.178 4.340 -0.026 0.000 0.203 577 L C 2.464 179.274 176.870 -0.100 0.000 1.074 577 L CA 1.010 55.760 54.840 -0.149 0.000 0.749 577 L CB -0.503 41.552 42.059 -0.007 0.000 0.907 577 L HN 0.437 nan 8.230 nan 0.000 0.439 578 Q N -0.603 119.169 119.800 -0.046 0.000 2.541 578 Q HA -0.179 4.146 4.340 -0.026 0.000 0.215 578 Q C 0.637 176.614 176.000 -0.037 0.000 0.977 578 Q CA 1.038 56.819 55.803 -0.036 0.000 0.934 578 Q CB -0.247 28.481 28.738 -0.016 0.000 0.988 578 Q HN 0.515 nan 8.270 nan 0.000 0.521 579 D N 0.815 121.184 120.400 -0.052 0.000 2.201 579 D HA 0.028 4.653 4.640 -0.026 0.000 0.209 579 D C 1.757 178.027 176.300 -0.050 0.000 0.961 579 D CA 0.514 54.496 54.000 -0.031 0.000 0.861 579 D CB 0.278 41.084 40.800 0.009 0.000 0.997 579 D HN 0.160 nan 8.370 nan 0.000 0.486 580 L N -0.518 120.645 121.223 -0.100 0.000 2.049 580 L HA 0.139 4.463 4.340 -0.026 0.000 0.203 580 L C 1.137 177.963 176.870 -0.072 0.000 1.074 580 L CA 0.505 55.293 54.840 -0.088 0.000 0.749 580 L CB -0.199 41.786 42.059 -0.124 0.000 0.907 580 L HN 0.118 nan 8.230 nan 0.000 0.439 581 M N 0.138 119.689 119.600 -0.082 0.000 2.535 581 M HA 0.277 4.742 4.480 -0.026 0.000 0.314 581 M C -0.796 175.465 176.300 -0.065 0.000 1.153 581 M CA -0.777 54.477 55.300 -0.077 0.000 0.924 581 M CB 2.501 35.040 32.600 -0.102 0.000 1.710 581 M HN -0.124 nan 8.290 nan 0.000 0.451 582 E N 1.775 121.942 120.200 -0.055 0.000 2.376 582 E HA 0.306 4.640 4.350 -0.026 0.000 0.266 582 E C 0.731 177.303 176.600 -0.046 0.000 1.009 582 E CA 1.485 57.859 56.400 -0.043 0.000 0.902 582 E CB 0.284 29.964 29.700 -0.034 0.000 0.972 582 E HN 0.810 nan 8.360 nan 0.000 0.439 583 G N 3.876 112.655 108.800 -0.034 0.000 2.283 583 G HA2 -0.284 3.661 3.960 -0.026 0.000 0.280 583 G HA3 -0.284 3.661 3.960 -0.026 0.000 0.280 583 G C -0.182 174.695 174.900 -0.038 0.000 1.029 583 G CA 0.557 45.638 45.100 -0.031 0.000 0.840 583 G HN 0.576 nan 8.290 nan 0.000 0.505 584 L N 1.543 122.739 121.223 -0.045 0.000 2.292 584 L HA 0.859 5.184 4.340 -0.026 0.000 0.284 584 L C 0.594 177.458 176.870 -0.010 0.000 1.065 584 L CA 0.426 55.234 54.840 -0.053 0.000 0.806 584 L CB 1.442 43.448 42.059 -0.088 0.000 1.175 584 L HN 0.473 nan 8.230 nan 0.000 0.431 585 T N 1.273 115.837 114.554 0.016 0.000 2.742 585 T HA 0.713 5.048 4.350 -0.026 0.000 0.282 585 T C 0.877 175.662 174.700 0.141 0.000 1.025 585 T CA -0.286 61.851 62.100 0.063 0.000 1.020 585 T CB 0.991 69.887 68.868 0.047 0.000 1.317 585 T HN 0.638 nan 8.240 nan 0.000 0.538 586 A N 0.529 123.432 122.820 0.138 0.000 1.930 586 A HA -0.018 4.287 4.320 -0.026 0.000 0.217 586 A C 2.202 179.902 177.584 0.192 0.000 1.175 586 A CA 1.860 54.003 52.037 0.177 0.000 0.627 586 A CB -0.926 18.113 19.000 0.065 0.000 0.815 586 A HN 0.900 nan 8.150 nan 0.000 0.443 587 K N 0.212 120.691 120.400 0.132 0.000 2.147 587 K HA -0.087 4.218 4.320 -0.026 0.000 0.205 587 K C 1.699 178.387 176.600 0.146 0.000 1.049 587 K CA 1.603 57.969 56.287 0.132 0.000 0.936 587 K CB -0.399 32.185 32.500 0.140 0.000 0.722 587 K HN 0.218 nan 8.250 nan 0.000 0.446 588 V N 1.393 121.380 119.914 0.121 0.000 2.324 588 V HA -0.250 3.854 4.120 -0.026 0.000 0.250 588 V C 2.117 178.262 176.094 0.085 0.000 1.060 588 V CA 1.992 64.333 62.300 0.068 0.000 1.042 588 V CB -0.645 31.151 31.823 -0.044 0.000 0.650 588 V HN 0.259 nan 8.190 nan 0.000 0.450 589 F N 0.154 120.142 119.950 0.063 0.000 2.202 589 F HA -0.187 4.323 4.527 -0.028 0.000 0.301 589 F C 2.558 178.410 175.800 0.087 0.000 1.082 589 F CA 1.691 59.740 58.000 0.082 0.000 1.313 589 F CB -0.255 38.765 39.000 0.033 0.000 1.024 589 F HN 0.046 nan 8.300 nan 0.000 0.495 590 R N -0.956 119.634 120.500 0.152 0.000 2.090 590 R HA -0.084 4.241 4.340 -0.026 0.000 0.228 590 R C 2.126 178.391 176.300 -0.058 0.000 1.110 590 R CA 1.689 57.745 56.100 -0.074 0.000 0.973 590 R CB -0.902 29.168 30.300 -0.383 0.000 0.869 590 R HN 0.156 nan 8.270 nan 0.000 0.440 591 T N 0.651 115.261 114.554 0.093 0.000 2.720 591 T HA -0.218 4.116 4.350 -0.026 0.000 0.268 591 T C 1.467 176.267 174.700 0.165 0.000 1.037 591 T CA 1.575 63.819 62.100 0.240 0.000 1.144 591 T CB -0.364 68.701 68.868 0.328 0.000 0.864 591 T HN 0.339 nan 8.240 nan 0.000 0.444 592 Y N 2.442 122.785 120.300 0.072 0.000 2.114 592 Y HA -0.150 4.384 4.550 -0.027 0.000 0.284 592 Y C 2.306 178.159 175.900 -0.080 0.000 1.143 592 Y CA 1.390 59.503 58.100 0.021 0.000 1.135 592 Y CB -0.544 37.952 38.460 0.061 0.000 0.980 592 Y HN 0.065 nan 8.280 nan 0.000 0.499 593 N N 0.542 119.235 118.700 -0.011 0.000 2.149 593 N HA -0.137 4.587 4.740 -0.026 0.000 0.188 593 N C 1.049 176.413 175.510 -0.242 0.000 1.019 593 N CA 1.618 54.592 53.050 -0.126 0.000 0.857 593 N CB -0.438 38.092 38.487 0.071 0.000 0.997 593 N HN 0.515 nan 8.380 nan 0.000 0.426 594 A N -1.496 121.206 122.820 -0.197 0.000 2.594 594 A HA 0.392 4.697 4.320 -0.026 0.000 0.287 594 A C 1.647 179.114 177.584 -0.195 0.000 1.227 594 A CA -0.321 51.611 52.037 -0.175 0.000 0.952 594 A CB 0.309 19.248 19.000 -0.100 0.000 1.161 594 A HN 0.045 nan 8.150 nan 0.000 0.524 595 S N -0.180 115.305 115.700 -0.359 0.000 2.355 595 S HA 0.060 4.515 4.470 -0.026 0.000 0.216 595 S C 1.844 176.120 174.600 -0.541 0.000 1.037 595 S CA 0.556 58.453 58.200 -0.504 0.000 0.955 595 S CB -0.271 62.361 63.200 -0.947 0.000 0.877 595 S HN 0.518 nan 8.310 nan 0.000 0.488 596 I N 2.043 122.169 120.570 -0.740 0.000 2.147 596 I HA -0.302 3.853 4.170 -0.026 0.000 0.245 596 I C 2.273 178.204 176.117 -0.311 0.000 1.059 596 I CA 1.666 62.650 61.300 -0.525 0.000 1.320 596 I CB -1.300 36.278 38.000 -0.702 0.000 1.021 596 I HN 0.351 nan 8.210 nan 0.000 0.415 597 T N 1.153 115.536 114.554 -0.285 0.000 2.777 597 T HA -0.174 4.161 4.350 -0.026 0.000 0.266 597 T C 1.922 176.523 174.700 -0.164 0.000 1.040 597 T CA 1.222 63.213 62.100 -0.182 0.000 1.141 597 T CB -0.379 68.399 68.868 -0.150 0.000 0.868 597 T HN 0.324 nan 8.240 nan 0.000 0.444 598 L N 0.771 121.880 121.223 -0.191 0.000 1.994 598 L HA -0.155 4.170 4.340 -0.026 0.000 0.208 598 L C 2.777 179.545 176.870 -0.171 0.000 1.071 598 L CA 1.789 56.511 54.840 -0.198 0.000 0.745 598 L CB -0.451 41.479 42.059 -0.215 0.000 0.892 598 L HN 0.238 nan 8.230 nan 0.000 0.431 599 Q N -0.647 119.064 119.800 -0.147 0.000 2.077 599 Q HA -0.352 3.973 4.340 -0.026 0.000 0.206 599 Q C 2.237 178.215 176.000 -0.037 0.000 0.989 599 Q CA 2.436 58.197 55.803 -0.070 0.000 0.853 599 Q CB -0.198 28.506 28.738 -0.057 0.000 0.907 599 Q HN 0.646 nan 8.270 nan 0.000 0.418 600 Q N -0.550 119.213 119.800 -0.062 0.000 2.167 600 Q HA -0.176 4.148 4.340 -0.026 0.000 0.202 600 Q C 1.962 177.945 176.000 -0.028 0.000 0.970 600 Q CA 1.464 57.248 55.803 -0.031 0.000 0.855 600 Q CB 0.004 28.716 28.738 -0.044 0.000 0.911 600 Q HN 0.353 nan 8.270 nan 0.000 0.438 601 Q N 0.017 119.776 119.800 -0.067 0.000 2.084 601 Q HA -0.083 4.241 4.340 -0.026 0.000 0.202 601 Q C 2.182 178.145 176.000 -0.062 0.000 0.978 601 Q CA 1.500 57.258 55.803 -0.075 0.000 0.844 601 Q CB -0.231 28.435 28.738 -0.120 0.000 0.898 601 Q HN 0.486 nan 8.270 nan 0.000 0.426 602 L N 0.399 121.576 121.223 -0.077 0.000 2.027 602 L HA -0.122 4.202 4.340 -0.026 0.000 0.206 602 L C 2.220 179.171 176.870 0.134 0.000 1.074 602 L CA 1.213 56.037 54.840 -0.028 0.000 0.745 602 L CB -0.583 41.390 42.059 -0.144 0.000 0.898 602 L HN -0.000 nan 8.230 nan 0.000 0.433 603 K N 0.610 121.104 120.400 0.156 0.000 2.360 603 K HA -0.206 4.099 4.320 -0.026 0.000 0.201 603 K C 1.578 178.257 176.600 0.131 0.000 1.046 603 K CA 1.602 58.010 56.287 0.201 0.000 0.940 603 K CB -0.102 32.492 32.500 0.156 0.000 0.748 603 K HN 0.620 nan 8.250 nan 0.000 0.465 604 E N -0.508 119.737 120.200 0.075 0.000 2.562 604 E HA 0.077 4.412 4.350 -0.026 0.000 0.214 604 E C 1.518 178.132 176.600 0.025 0.000 0.979 604 E CA -0.080 56.346 56.400 0.044 0.000 1.002 604 E CB 0.261 29.976 29.700 0.025 0.000 1.048 604 E HN 0.109 nan 8.360 nan 0.000 0.488 605 L N 0.680 121.919 121.223 0.026 0.000 2.519 605 L HA 0.197 4.521 4.340 -0.026 0.000 0.194 605 L C 0.430 177.307 176.870 0.010 0.000 1.072 605 L CA 0.417 55.260 54.840 0.004 0.000 0.845 605 L CB 0.451 42.496 42.059 -0.023 0.000 1.138 605 L HN 0.012 nan 8.230 nan 0.000 0.487 606 T N 2.355 116.944 114.554 0.057 0.000 2.792 606 T HA 0.161 4.496 4.350 -0.026 0.000 0.286 606 T C 0.187 174.791 174.700 -0.161 0.000 0.970 606 T CA -0.110 62.001 62.100 0.017 0.000 1.187 606 T CB 0.472 69.472 68.868 0.220 0.000 0.915 606 T HN 0.287 nan 8.240 nan 0.000 0.529 607 A N 6.563 129.261 122.820 -0.202 0.000 2.310 607 A HA 0.480 4.785 4.320 -0.026 0.000 0.300 607 A C -0.960 176.371 177.584 -0.422 0.000 1.269 607 A CA -1.632 50.269 52.037 -0.226 0.000 0.909 607 A CB 0.233 19.153 19.000 -0.134 0.000 1.144 607 A HN 0.471 nan 8.150 nan 0.000 0.540 608 P HA -0.218 nan 4.420 nan 0.000 0.217 608 P C 0.647 177.722 177.300 -0.375 0.000 1.151 608 P CA 1.838 64.526 63.100 -0.686 0.000 0.849 608 P CB 0.167 31.767 31.700 -0.166 0.000 0.787 609 D N -2.697 117.584 120.400 -0.198 0.000 2.349 609 D HA 0.024 4.649 4.640 -0.026 0.000 0.214 609 D C 0.549 176.788 176.300 -0.101 0.000 1.063 609 D CA 0.207 54.147 54.000 -0.100 0.000 0.847 609 D CB 0.055 40.824 40.800 -0.052 0.000 0.933 609 D HN 0.131 nan 8.370 nan 0.000 0.513 610 E N 1.863 121.977 120.200 -0.143 0.000 2.391 610 E HA 0.154 4.488 4.350 -0.026 0.000 0.255 610 E C 0.382 176.929 176.600 -0.088 0.000 1.187 610 E CA -0.341 55.998 56.400 -0.102 0.000 0.941 610 E CB 0.662 30.302 29.700 -0.101 0.000 1.010 610 E HN 0.432 nan 8.360 nan 0.000 0.458 611 N N -1.739 116.928 118.700 -0.056 0.000 2.418 611 N HA 0.147 4.872 4.740 -0.026 0.000 0.283 611 N C 1.012 176.500 175.510 -0.035 0.000 1.267 611 N CA -0.552 52.474 53.050 -0.040 0.000 0.975 611 N CB 0.382 38.854 38.487 -0.025 0.000 1.167 611 N HN 0.125 nan 8.380 nan 0.000 0.581 612 I N -0.251 120.305 120.570 -0.023 0.000 2.113 612 I HA -0.065 4.090 4.170 -0.026 0.000 0.238 612 I C -0.869 175.258 176.117 0.016 0.000 1.070 612 I CA 1.038 62.331 61.300 -0.011 0.000 1.332 612 I CB -2.100 35.893 38.000 -0.012 0.000 1.044 612 I HN 0.694 nan 8.210 nan 0.000 0.402 613 P HA -0.134 nan 4.420 nan 0.000 0.216 613 P C 1.612 178.932 177.300 0.033 0.000 1.150 613 P CA 1.876 64.991 63.100 0.025 0.000 0.837 613 P CB -0.183 31.526 31.700 0.014 0.000 0.786 614 A N -0.599 122.232 122.820 0.017 0.000 2.014 614 A HA -0.124 4.180 4.320 -0.026 0.000 0.218 614 A C 2.137 179.741 177.584 0.033 0.000 1.163 614 A CA 1.268 53.313 52.037 0.013 0.000 0.652 614 A CB -0.834 18.160 19.000 -0.010 0.000 0.808 614 A HN 0.103 nan 8.150 nan 0.000 0.449 615 K N -0.746 119.682 120.400 0.045 0.000 2.167 615 K HA 0.021 4.326 4.320 -0.026 0.000 0.203 615 K C 1.824 178.606 176.600 0.305 0.000 1.052 615 K CA 0.963 57.321 56.287 0.118 0.000 0.956 615 K CB -0.152 32.353 32.500 0.009 0.000 0.735 615 K HN 0.370 nan 8.250 nan 0.000 0.451 616 I N 1.238 121.936 120.570 0.212 0.000 2.252 616 I HA -0.183 3.971 4.170 -0.026 0.000 0.245 616 I C 2.220 178.437 176.117 0.166 0.000 1.102 616 I CA 0.781 62.209 61.300 0.214 0.000 1.385 616 I CB -0.421 37.647 38.000 0.113 0.000 1.064 616 I HN 0.255 nan 8.210 nan 0.000 0.414 617 L N 0.184 121.471 121.223 0.106 0.000 2.093 617 L HA -0.105 4.220 4.340 -0.026 0.000 0.208 617 L C 2.599 179.497 176.870 0.047 0.000 1.085 617 L CA 1.984 56.862 54.840 0.063 0.000 0.755 617 L CB -0.810 41.271 42.059 0.035 0.000 0.904 617 L HN 0.246 nan 8.230 nan 0.000 0.435 618 S N -1.446 114.297 115.700 0.071 0.000 2.383 618 S HA -0.256 4.199 4.470 -0.026 0.000 0.229 618 S C 1.827 176.405 174.600 -0.037 0.000 1.030 618 S CA 1.636 59.859 58.200 0.039 0.000 1.002 618 S CB -0.612 62.647 63.200 0.098 0.000 0.829 618 S HN 0.649 nan 8.310 nan 0.000 0.467 619 Y N 2.642 122.827 120.300 -0.191 0.000 2.163 619 Y HA -0.128 4.403 4.550 -0.031 0.000 0.288 619 Y C 2.080 177.823 175.900 -0.262 0.000 1.136 619 Y CA 1.607 59.435 58.100 -0.454 0.000 1.147 619 Y CB -0.498 37.571 38.460 -0.652 0.000 0.987 619 Y HN 0.156 nan 8.280 nan 0.000 0.509 620 N N 0.070 118.754 118.700 -0.026 0.000 2.166 620 N HA -0.132 4.593 4.740 -0.026 0.000 0.186 620 N C 1.863 177.301 175.510 -0.119 0.000 1.019 620 N CA 1.329 54.344 53.050 -0.059 0.000 0.856 620 N CB -0.249 38.259 38.487 0.034 0.000 0.993 620 N HN 0.290 nan 8.380 nan 0.000 0.426 621 R N 0.154 120.596 120.500 -0.097 0.000 2.081 621 R HA 0.011 4.335 4.340 -0.026 0.000 0.235 621 R C 2.105 178.326 176.300 -0.132 0.000 1.131 621 R CA 1.314 57.361 56.100 -0.088 0.000 0.960 621 R CB -0.304 29.961 30.300 -0.059 0.000 0.856 621 R HN 0.201 nan 8.270 nan 0.000 0.436 622 A N 1.139 123.836 122.820 -0.205 0.000 1.883 622 A HA -0.218 4.087 4.320 -0.026 0.000 0.217 622 A C 1.854 179.288 177.584 -0.250 0.000 1.186 622 A CA 1.607 53.498 52.037 -0.243 0.000 0.624 622 A CB -0.750 18.038 19.000 -0.353 0.000 0.822 622 A HN 0.361 nan 8.150 nan 0.000 0.444 623 N N -0.515 117.987 118.700 -0.331 0.000 2.137 623 N HA -0.191 4.534 4.740 -0.026 0.000 0.190 623 N C 1.947 177.385 175.510 -0.121 0.000 1.017 623 N CA 1.534 54.433 53.050 -0.251 0.000 0.859 623 N CB -0.161 38.168 38.487 -0.263 0.000 1.002 623 N HN 0.554 nan 8.380 nan 0.000 0.428 624 R N 0.683 121.126 120.500 -0.095 0.000 2.075 624 R HA 0.014 4.339 4.340 -0.026 0.000 0.232 624 R C 2.312 178.596 176.300 -0.027 0.000 1.126 624 R CA 1.182 57.258 56.100 -0.039 0.000 0.963 624 R CB -0.316 29.963 30.300 -0.034 0.000 0.858 624 R HN 0.129 nan 8.270 nan 0.000 0.435 625 A N 1.168 123.955 122.820 -0.056 0.000 1.972 625 A HA -0.090 4.215 4.320 -0.026 0.000 0.219 625 A C 2.352 179.905 177.584 -0.051 0.000 1.169 625 A CA 1.302 53.311 52.037 -0.047 0.000 0.635 625 A CB -0.423 18.539 19.000 -0.063 0.000 0.810 625 A HN 0.127 nan 8.150 nan 0.000 0.446 626 V N -0.567 119.303 119.914 -0.074 0.000 2.515 626 V HA -0.124 3.980 4.120 -0.026 0.000 0.250 626 V C 2.458 178.531 176.094 -0.035 0.000 1.058 626 V CA 1.476 63.734 62.300 -0.071 0.000 1.064 626 V CB -1.134 30.634 31.823 -0.092 0.000 0.675 626 V HN 0.550 nan 8.190 nan 0.000 0.461 627 A N -0.859 121.955 122.820 -0.009 0.000 2.310 627 A HA 0.210 4.514 4.320 -0.026 0.000 0.230 627 A C 1.935 179.524 177.584 0.009 0.000 1.294 627 A CA 0.429 52.479 52.037 0.021 0.000 0.898 627 A CB -0.407 18.634 19.000 0.069 0.000 0.917 627 A HN 0.308 nan 8.150 nan 0.000 0.491 628 I N -0.981 119.580 120.570 -0.015 0.000 3.172 628 I HA -0.009 4.146 4.170 -0.026 0.000 0.278 628 I C 2.172 178.250 176.117 -0.066 0.000 1.174 628 I CA 1.170 62.452 61.300 -0.030 0.000 1.445 628 I CB -0.166 37.832 38.000 -0.003 0.000 1.175 628 I HN 0.688 nan 8.210 nan 0.000 0.447 629 L N -0.378 120.813 121.223 -0.053 0.000 2.095 629 L HA 0.007 4.332 4.340 -0.026 0.000 0.204 629 L C 2.294 179.131 176.870 -0.055 0.000 1.080 629 L CA 1.855 56.666 54.840 -0.048 0.000 0.759 629 L CB -2.000 40.034 42.059 -0.041 0.000 0.914 629 L HN 0.234 nan 8.230 nan 0.000 0.439 630 C N 0.145 119.405 119.300 -0.067 0.000 2.539 630 C HA 0.194 4.639 4.460 -0.026 0.000 0.271 630 C C 1.094 176.040 174.990 -0.074 0.000 1.412 630 C CA -0.680 58.300 59.018 -0.064 0.000 1.729 630 C CB -2.482 25.220 27.740 -0.064 0.000 1.739 630 C HN 0.754 nan 8.230 nan 0.000 0.570 631 N N 0.641 119.248 118.700 -0.155 0.000 6.457 631 N HA -0.195 4.529 4.740 -0.026 0.000 0.399 631 N C -0.399 174.935 175.510 -0.293 0.000 0.936 631 N CA 1.315 54.140 53.050 -0.375 0.000 1.608 631 N CB -0.318 37.886 38.487 -0.472 0.000 0.771 631 N HN 0.717 nan 8.380 nan 0.000 0.452 632 H N -0.206 118.862 119.070 -0.003 0.000 2.547 632 H HA 0.678 5.216 4.556 -0.029 0.000 0.362 632 H C 0.127 175.469 175.328 0.022 0.000 1.181 632 H CA -0.258 55.794 56.048 0.006 0.000 1.376 632 H CB 0.622 30.379 29.762 -0.007 0.000 1.488 632 H HN 0.492 nan 8.280 nan 0.000 0.583 645 M N 0.755 120.352 119.600 -0.005 0.000 2.494 645 M HA 0.132 4.596 4.480 -0.026 0.000 0.232 645 M C 0.771 177.069 176.300 -0.003 0.000 1.137 645 M CA 0.458 55.755 55.300 -0.005 0.000 1.012 645 M CB -0.992 31.605 32.600 -0.005 0.000 1.567 645 M HN 0.880 nan 8.290 nan 0.000 0.486 646 N N 0.930 119.628 118.700 -0.003 0.000 2.364 646 N HA -0.144 4.580 4.740 -0.026 0.000 0.183 646 N C 1.558 177.067 175.510 -0.001 0.000 1.022 646 N CA 0.801 53.850 53.050 -0.001 0.000 0.883 646 N CB -0.190 38.296 38.487 -0.001 0.000 0.965 646 N HN 0.308 nan 8.380 nan 0.000 0.438 647 L N 0.125 121.347 121.223 -0.001 0.000 2.023 647 L HA -0.033 4.292 4.340 -0.026 0.000 0.205 647 L C 2.172 179.042 176.870 -0.001 0.000 1.073 647 L CA 1.634 56.474 54.840 -0.001 0.000 0.745 647 L CB -0.672 41.386 42.059 -0.001 0.000 0.900 647 L HN 0.353 nan 8.230 nan 0.000 0.435 648 Q N -0.623 119.176 119.800 -0.002 0.000 2.226 648 Q HA -0.159 4.166 4.340 -0.026 0.000 0.204 648 Q C 1.874 177.873 176.000 -0.002 0.000 0.975 648 Q CA 1.873 57.675 55.803 -0.002 0.000 0.866 648 Q CB -0.308 28.428 28.738 -0.003 0.000 0.915 648 Q HN 0.651 nan 8.270 nan 0.000 0.440 649 T N -3.313 111.240 114.554 -0.001 0.000 3.160 649 T HA 0.086 4.421 4.350 -0.026 0.000 0.257 649 T C 1.405 176.104 174.700 -0.000 0.000 1.147 649 T CA 0.495 62.595 62.100 -0.001 0.000 1.064 649 T CB 0.176 69.043 68.868 -0.001 0.000 0.949 649 T HN 0.079 nan 8.240 nan 0.000 0.526 650 K N -0.349 120.051 120.400 -0.000 0.000 2.435 650 K HA 0.375 4.680 4.320 -0.026 0.000 0.199 650 K C 1.825 178.425 176.600 0.000 0.000 1.153 650 K CA 0.075 56.362 56.287 0.001 0.000 0.974 650 K CB 0.450 32.950 32.500 0.001 0.000 0.997 650 K HN 0.177 nan 8.250 nan 0.000 0.547 651 I N 1.375 121.945 120.570 -0.000 0.000 2.206 651 I HA -0.139 4.015 4.170 -0.026 0.000 0.239 651 I C 1.680 177.797 176.117 -0.001 0.000 1.078 651 I CA 1.470 62.770 61.300 -0.000 0.000 1.367 651 I CB -0.423 37.577 38.000 -0.001 0.000 1.078 651 I HN 0.217 nan 8.210 nan 0.000 0.413 652 D N 0.550 120.950 120.400 -0.001 0.000 2.219 652 D HA -0.080 4.545 4.640 -0.026 0.000 0.205 652 D C 2.217 178.517 176.300 -0.001 0.000 0.970 652 D CA 1.456 55.455 54.000 -0.001 0.000 0.851 652 D CB -0.255 40.544 40.800 -0.002 0.000 0.943 652 D HN 0.427 nan 8.370 nan 0.000 0.488 653 A N 1.188 124.008 122.820 -0.001 0.000 1.858 653 A HA -0.165 4.139 4.320 -0.026 0.000 0.216 653 A C 2.022 179.606 177.584 -0.000 0.000 1.190 653 A CA 1.219 53.256 52.037 -0.000 0.000 0.617 653 A CB -0.244 18.756 19.000 0.000 0.000 0.827 653 A HN 0.069 nan 8.150 nan 0.000 0.443 654 K N -0.522 119.878 120.400 0.000 0.000 2.432 654 K HA 0.003 4.308 4.320 -0.026 0.000 0.196 654 K C 1.731 178.331 176.600 -0.000 0.000 1.038 654 K CA 0.353 56.640 56.287 0.000 0.000 0.986 654 K CB 0.000 32.501 32.500 0.001 0.000 0.782 654 K HN 0.285 nan 8.250 nan 0.000 0.485 655 K N 1.238 121.638 120.400 -0.001 0.000 2.155 655 K HA -0.123 4.181 4.320 -0.026 0.000 0.203 655 K C 1.522 178.121 176.600 -0.001 0.000 1.052 655 K CA 1.268 57.554 56.287 -0.001 0.000 0.948 655 K CB 0.366 32.865 32.500 -0.001 0.000 0.728 655 K HN -0.019 nan 8.250 nan 0.000 0.448 656 E N 0.542 120.742 120.200 -0.001 0.000 2.140 656 E HA -0.058 4.277 4.350 -0.026 0.000 0.191 656 E C 1.693 178.293 176.600 -0.001 0.000 0.973 656 E CA 0.594 56.994 56.400 -0.001 0.000 0.829 656 E CB 0.024 29.723 29.700 -0.001 0.000 0.781 656 E HN 0.228 nan 8.360 nan 0.000 0.466 657 Q N -0.057 119.743 119.800 -0.000 0.000 2.308 657 Q HA -0.172 4.153 4.340 -0.026 0.000 0.209 657 Q C 1.985 177.984 176.000 -0.000 0.000 0.985 657 Q CA 1.044 56.847 55.803 -0.000 0.000 0.881 657 Q CB -0.029 28.709 28.738 0.000 0.000 0.917 657 Q HN 0.318 nan 8.270 nan 0.000 0.443 658 L N -0.970 120.252 121.223 -0.001 0.000 2.145 658 L HA 0.145 4.469 4.340 -0.026 0.000 0.201 658 L C 2.119 178.989 176.870 -0.001 0.000 1.075 658 L CA 1.458 56.297 54.840 -0.001 0.000 0.773 658 L CB -0.355 41.703 42.059 -0.001 0.000 0.936 658 L HN 0.086 nan 8.230 nan 0.000 0.451 659 A N -0.809 122.010 122.820 -0.001 0.000 2.014 659 A HA -0.132 4.173 4.320 -0.026 0.000 0.218 659 A C 1.642 179.225 177.584 -0.001 0.000 1.163 659 A CA 1.544 53.581 52.037 -0.001 0.000 0.652 659 A CB -0.562 18.438 19.000 -0.001 0.000 0.808 659 A HN 0.537 nan 8.150 nan 0.000 0.449 660 D N -0.688 119.712 120.400 -0.001 0.000 2.340 660 D HA 0.291 4.915 4.640 -0.026 0.000 0.220 660 D C 1.406 177.706 176.300 -0.000 0.000 1.039 660 D CA 0.920 54.920 54.000 -0.000 0.000 0.866 660 D CB 0.432 41.232 40.800 -0.000 0.000 0.913 660 D HN 0.453 nan 8.370 nan 0.000 0.523 661 A N -0.360 122.460 122.820 -0.000 0.000 2.211 661 A HA 0.123 4.428 4.320 -0.026 0.000 0.208 661 A C 1.960 179.544 177.584 -0.001 0.000 1.250 661 A CA -0.169 51.868 52.037 -0.000 0.000 0.935 661 A CB 0.255 19.255 19.000 -0.000 0.000 0.982 661 A HN -0.037 nan 8.150 nan 0.000 0.490 662 R N -0.583 119.917 120.500 -0.001 0.000 2.280 662 R HA 0.064 4.388 4.340 -0.026 0.000 0.207 662 R C 1.949 178.249 176.300 -0.001 0.000 1.043 662 R CA 0.670 56.769 56.100 -0.001 0.000 1.006 662 R CB -0.050 30.249 30.300 -0.001 0.000 0.885 662 R HN 0.360 nan 8.270 nan 0.000 0.467 663 R N 0.055 120.555 120.500 -0.001 0.000 2.119 663 R HA -0.039 4.286 4.340 -0.026 0.000 0.222 663 R C 1.241 177.541 176.300 -0.001 0.000 1.088 663 R CA 1.288 57.387 56.100 -0.001 0.000 0.984 663 R CB 0.071 30.371 30.300 -0.001 0.000 0.884 663 R HN 0.144 nan 8.270 nan 0.000 0.447 664 D N 0.135 120.535 120.400 -0.000 0.000 2.097 664 D HA -0.181 4.444 4.640 -0.026 0.000 0.195 664 D C 1.649 177.949 176.300 -0.000 0.000 0.989 664 D CA 1.008 55.008 54.000 -0.000 0.000 0.827 664 D CB -0.129 40.671 40.800 -0.000 0.000 0.966 664 D HN 0.140 nan 8.370 nan 0.000 0.456 665 L N 0.471 121.693 121.223 -0.001 0.000 2.201 665 L HA -0.081 4.243 4.340 -0.026 0.000 0.212 665 L C 1.977 178.846 176.870 -0.001 0.000 1.105 665 L CA 1.376 56.216 54.840 -0.001 0.000 0.775 665 L CB -0.089 41.969 42.059 -0.001 0.000 0.913 665 L HN -0.114 nan 8.230 nan 0.000 0.440 666 K N -0.533 119.866 120.400 -0.001 0.000 2.001 666 K HA -0.182 4.123 4.320 -0.026 0.000 0.208 666 K C 2.230 178.830 176.600 -0.001 0.000 1.048 666 K CA 1.727 58.014 56.287 -0.001 0.000 0.932 666 K CB -0.215 32.285 32.500 -0.001 0.000 0.715 666 K HN 0.540 nan 8.250 nan 0.000 0.437 667 S N -0.149 115.551 115.700 -0.001 0.000 2.428 667 S HA 0.012 4.466 4.470 -0.026 0.000 0.230 667 S C 2.021 176.621 174.600 -0.000 0.000 1.014 667 S CA 0.715 58.915 58.200 -0.000 0.000 0.957 667 S CB 0.044 63.244 63.200 -0.000 0.000 0.784 667 S HN 0.371 nan 8.310 nan 0.000 0.499 668 A N 2.185 125.005 122.820 -0.000 0.000 2.119 668 A HA 0.107 4.411 4.320 -0.026 0.000 0.216 668 A C 2.155 179.739 177.584 -0.000 0.000 1.152 668 A CA 1.117 53.154 52.037 -0.000 0.000 0.708 668 A CB -0.533 18.467 19.000 -0.000 0.000 0.805 668 A HN 0.648 nan 8.150 nan 0.000 0.460 669 K N 0.337 120.737 120.400 -0.001 0.000 2.025 669 K HA -0.023 4.282 4.320 -0.026 0.000 0.207 669 K C 1.943 178.543 176.600 -0.001 0.000 1.049 669 K CA 1.337 57.624 56.287 -0.001 0.000 0.933 669 K CB -0.400 32.099 32.500 -0.001 0.000 0.714 669 K HN 0.259 nan 8.250 nan 0.000 0.438 670 A N 1.397 124.217 122.820 -0.000 0.000 2.067 670 A HA -0.126 4.179 4.320 -0.026 0.000 0.219 670 A C 1.467 179.051 177.584 -0.000 0.000 1.158 670 A CA 1.643 53.680 52.037 -0.000 0.000 0.661 670 A CB -0.396 18.604 19.000 -0.000 0.000 0.801 670 A HN 0.431 nan 8.150 nan 0.000 0.452 671 D N 0.347 120.747 120.400 -0.000 0.000 2.084 671 D HA -0.060 4.565 4.640 -0.026 0.000 0.194 671 D C 2.210 178.510 176.300 -0.000 0.000 0.990 671 D CA 1.800 55.800 54.000 -0.000 0.000 0.826 671 D CB -0.339 40.461 40.800 -0.000 0.000 0.971 671 D HN 0.397 nan 8.370 nan 0.000 0.453 672 A N 0.296 123.116 122.820 -0.000 0.000 2.014 672 A HA -0.126 4.178 4.320 -0.026 0.000 0.218 672 A C 1.974 179.558 177.584 -0.000 0.000 1.163 672 A CA 1.344 53.381 52.037 -0.000 0.000 0.652 672 A CB -0.418 18.582 19.000 -0.000 0.000 0.808 672 A HN 0.149 nan 8.150 nan 0.000 0.449 673 K N 0.113 120.512 120.400 -0.000 0.000 2.044 673 K HA -0.174 4.131 4.320 -0.026 0.000 0.210 673 K C 1.684 178.284 176.600 -0.000 0.000 1.049 673 K CA 2.292 58.579 56.287 -0.000 0.000 0.927 673 K CB -0.220 32.280 32.500 -0.000 0.000 0.713 673 K HN 0.493 nan 8.250 nan 0.000 0.443 674 V N -2.481 117.433 119.914 -0.000 0.000 3.523 674 V HA 0.251 4.356 4.120 -0.026 0.000 0.255 674 V C 0.900 176.994 176.094 -0.000 0.000 1.226 674 V CA 0.033 62.333 62.300 -0.000 0.000 1.092 674 V CB 0.091 31.914 31.823 -0.000 0.000 0.817 674 V HN 0.088 nan 8.190 nan 0.000 0.458 675 M N 2.299 121.899 119.600 -0.000 0.000 3.117 675 M HA 0.374 4.838 4.480 -0.026 0.000 0.292 675 M C -0.210 176.090 176.300 -0.000 0.000 1.357 675 M CA -0.175 55.125 55.300 -0.000 0.000 1.463 675 M CB 0.608 33.208 32.600 -0.000 0.000 1.105 675 M HN 0.240 nan 8.290 nan 0.000 0.553 676 K N 0.248 120.647 120.400 -0.000 0.000 3.226 676 K HA 0.041 4.346 4.320 -0.026 0.000 0.268 676 K C 0.402 177.002 176.600 -0.000 0.000 1.217 676 K CA -0.195 56.092 56.287 -0.000 0.000 1.242 676 K CB -0.431 32.069 32.500 -0.000 0.000 1.389 676 K HN 0.476 nan 8.250 nan 0.000 0.406 677 D N 0.357 120.757 120.400 -0.000 0.000 1.992 677 D HA -0.009 4.615 4.640 -0.026 0.000 0.280 677 D C 1.018 177.318 176.300 -0.000 0.000 1.060 677 D CA 0.660 54.660 54.000 -0.000 0.000 0.877 677 D CB -0.046 40.754 40.800 -0.000 0.000 1.010 677 D HN 0.188 nan 8.370 nan 0.000 0.385 678 A N -0.714 122.106 122.820 -0.000 0.000 1.429 678 A HA 0.059 4.364 4.320 -0.026 0.000 0.212 678 A C 1.775 179.359 177.584 -0.000 0.000 1.863 678 A CA 0.116 52.153 52.037 -0.000 0.000 1.494 678 A CB -0.247 18.753 19.000 -0.000 0.000 1.413 678 A HN 0.144 nan 8.150 nan 0.000 0.338 679 K N 0.615 121.015 120.400 -0.000 0.000 2.280 679 K HA -0.057 4.248 4.320 -0.026 0.000 0.202 679 K C 1.577 178.177 176.600 -0.000 0.000 1.047 679 K CA 1.632 57.919 56.287 -0.000 0.000 0.942 679 K CB -0.172 32.328 32.500 -0.000 0.000 0.739 679 K HN 0.531 nan 8.250 nan 0.000 0.457 680 T N 1.000 115.553 114.554 -0.000 0.000 2.812 680 T HA -0.097 4.237 4.350 -0.026 0.000 0.264 680 T C 1.736 176.436 174.700 -0.000 0.000 1.042 680 T CA 0.972 63.072 62.100 -0.000 0.000 1.140 680 T CB 0.047 68.915 68.868 -0.000 0.000 0.870 680 T HN 0.214 nan 8.240 nan 0.000 0.445 681 K N 0.813 121.213 120.400 -0.000 0.000 2.283 681 K HA -0.062 4.243 4.320 -0.026 0.000 0.202 681 K C 1.973 178.573 176.600 -0.000 0.000 1.048 681 K CA 0.783 57.070 56.287 -0.000 0.000 0.948 681 K CB 0.128 32.628 32.500 -0.000 0.000 0.742 681 K HN 0.092 nan 8.250 nan 0.000 0.458 682 K N 0.211 120.611 120.400 -0.000 0.000 2.155 682 K HA -0.049 4.256 4.320 -0.026 0.000 0.203 682 K C 1.966 178.566 176.600 -0.000 0.000 1.052 682 K CA 0.757 57.044 56.287 -0.000 0.000 0.948 682 K CB -0.021 32.479 32.500 -0.000 0.000 0.728 682 K HN 0.033 nan 8.250 nan 0.000 0.448 683 V N 0.843 120.757 119.914 -0.000 0.000 2.488 683 V HA -0.118 3.986 4.120 -0.026 0.000 0.246 683 V C 2.415 178.509 176.094 -0.000 0.000 1.046 683 V CA 0.874 63.174 62.300 -0.000 0.000 1.053 683 V CB -0.224 31.599 31.823 -0.000 0.000 0.679 683 V HN -0.057 nan 8.190 nan 0.000 0.458 684 V N 1.244 121.158 119.914 -0.000 0.000 2.343 684 V HA -0.263 3.842 4.120 -0.026 0.000 0.247 684 V C 2.634 178.728 176.094 -0.001 0.000 1.051 684 V CA 2.450 64.749 62.300 -0.001 0.000 1.036 684 V CB -0.454 31.369 31.823 -0.001 0.000 0.654 684 V HN 0.861 nan 8.190 nan 0.000 0.451 685 E N 0.215 120.415 120.200 -0.001 0.000 2.208 685 E HA -0.176 4.159 4.350 -0.026 0.000 0.193 685 E C 2.108 178.707 176.600 -0.001 0.000 0.988 685 E CA 1.353 57.752 56.400 -0.001 0.000 0.828 685 E CB -0.321 29.379 29.700 -0.001 0.000 0.763 685 E HN 0.621 nan 8.360 nan 0.000 0.478 686 S N 0.184 115.883 115.700 -0.000 0.000 2.489 686 S HA 0.021 4.476 4.470 -0.026 0.000 0.228 686 S C 1.666 176.266 174.600 -0.000 0.000 0.995 686 S CA 0.146 58.346 58.200 -0.000 0.000 0.934 686 S CB 0.081 63.281 63.200 -0.000 0.000 0.771 686 S HN 0.145 nan 8.310 nan 0.000 0.522 687 K N 0.992 121.392 120.400 -0.000 0.000 2.323 687 K HA 0.234 4.539 4.320 -0.026 0.000 0.197 687 K C 1.909 178.509 176.600 -0.001 0.000 1.043 687 K CA 0.128 56.415 56.287 -0.001 0.000 0.997 687 K CB -0.115 32.385 32.500 -0.000 0.000 0.807 687 K HN 0.359 nan 8.250 nan 0.000 0.497 688 K N 1.878 122.277 120.400 -0.001 0.000 2.026 688 K HA -0.162 4.142 4.320 -0.026 0.000 0.208 688 K C 1.968 178.567 176.600 -0.001 0.000 1.048 688 K CA 1.688 57.974 56.287 -0.001 0.000 0.929 688 K CB 0.090 32.589 32.500 -0.001 0.000 0.713 688 K HN 0.114 nan 8.250 nan 0.000 0.439 689 K N -0.268 120.132 120.400 -0.001 0.000 2.217 689 K HA 0.049 4.353 4.320 -0.026 0.000 0.202 689 K C 1.915 178.514 176.600 -0.001 0.000 1.051 689 K CA 1.097 57.383 56.287 -0.001 0.000 0.952 689 K CB -0.075 32.425 32.500 -0.001 0.000 0.736 689 K HN -0.008 nan 8.250 nan 0.000 0.453 690 A N 1.357 124.177 122.820 -0.001 0.000 1.930 690 A HA -0.041 4.264 4.320 -0.026 0.000 0.217 690 A C 2.367 179.951 177.584 -0.001 0.000 1.175 690 A CA 1.151 53.188 52.037 -0.000 0.000 0.627 690 A CB -0.623 18.377 19.000 -0.000 0.000 0.815 690 A HN 0.142 nan 8.150 nan 0.000 0.443 691 V N -0.243 119.670 119.914 -0.001 0.000 2.548 691 V HA -0.205 3.900 4.120 -0.026 0.000 0.249 691 V C 2.595 178.688 176.094 -0.001 0.000 1.055 691 V CA 1.899 64.198 62.300 -0.001 0.000 1.065 691 V CB -0.437 31.385 31.823 -0.001 0.000 0.681 691 V HN 0.589 nan 8.190 nan 0.000 0.462 692 Q N -0.715 119.084 119.800 -0.002 0.000 2.167 692 Q HA -0.139 4.185 4.340 -0.026 0.000 0.202 692 Q C 2.431 178.430 176.000 -0.002 0.000 0.970 692 Q CA 0.980 56.782 55.803 -0.002 0.000 0.855 692 Q CB -0.088 28.649 28.738 -0.002 0.000 0.911 692 Q HN 0.488 nan 8.270 nan 0.000 0.438 693 R N 0.256 120.755 120.500 -0.001 0.000 2.115 693 R HA -0.042 4.283 4.340 -0.026 0.000 0.230 693 R C 2.174 178.473 176.300 -0.000 0.000 1.111 693 R CA 0.711 56.811 56.100 -0.000 0.000 0.976 693 R CB -0.278 30.022 30.300 0.000 0.000 0.870 693 R HN 0.285 nan 8.270 nan 0.000 0.445 694 L N -0.010 121.213 121.223 -0.000 0.000 2.270 694 L HA -0.005 4.320 4.340 -0.026 0.000 0.210 694 L C 2.218 179.087 176.870 -0.001 0.000 1.104 694 L CA 0.734 55.574 54.840 -0.000 0.000 0.804 694 L CB -0.204 41.855 42.059 -0.000 0.000 0.937 694 L HN 0.116 nan 8.230 nan 0.000 0.450 695 E N 0.088 120.287 120.200 -0.002 0.000 2.072 695 E HA -0.254 4.081 4.350 -0.026 0.000 0.191 695 E C 1.885 178.484 176.600 -0.002 0.000 0.985 695 E CA 1.208 57.607 56.400 -0.002 0.000 0.801 695 E CB 0.193 29.891 29.700 -0.003 0.000 0.750 695 E HN 0.421 nan 8.360 nan 0.000 0.452 696 E N 0.769 120.967 120.200 -0.002 0.000 1.999 696 E HA -0.223 4.111 4.350 -0.026 0.000 0.194 696 E C 2.079 178.679 176.600 0.000 0.000 0.995 696 E CA 1.272 57.671 56.400 -0.001 0.000 0.825 696 E CB 0.060 29.760 29.700 -0.001 0.000 0.777 696 E HN 0.126 nan 8.360 nan 0.000 0.459 697 Q N 0.092 119.893 119.800 0.001 0.000 2.124 697 Q HA -0.285 4.039 4.340 -0.026 0.000 0.215 697 Q C 2.342 178.343 176.000 0.002 0.000 1.015 697 Q CA 2.156 57.960 55.803 0.002 0.000 0.890 697 Q CB -0.404 28.335 28.738 0.002 0.000 0.966 697 Q HN 0.324 nan 8.270 nan 0.000 0.412 698 L N -0.439 120.784 121.223 0.001 0.000 1.970 698 L HA -0.231 4.094 4.340 -0.026 0.000 0.212 698 L C 2.323 179.193 176.870 0.001 0.000 1.071 698 L CA 1.695 56.535 54.840 0.000 0.000 0.751 698 L CB -0.317 41.741 42.059 -0.001 0.000 0.889 698 L HN 0.300 nan 8.230 nan 0.000 0.432 699 M N -0.402 119.198 119.600 -0.000 0.000 2.260 699 M HA -0.218 4.247 4.480 -0.026 0.000 0.261 699 M C 1.981 178.283 176.300 0.003 0.000 1.066 699 M CA 1.644 56.944 55.300 0.000 0.000 1.082 699 M CB -0.612 31.987 32.600 -0.001 0.000 1.388 699 M HN 0.183 nan 8.290 nan 0.000 0.419 700 K N -0.603 119.799 120.400 0.004 0.000 2.103 700 K HA -0.036 4.269 4.320 -0.026 0.000 0.204 700 K C 1.841 178.445 176.600 0.007 0.000 1.052 700 K CA 1.255 57.546 56.287 0.007 0.000 0.945 700 K CB -0.375 32.130 32.500 0.007 0.000 0.722 700 K HN 0.389 nan 8.250 nan 0.000 0.443 701 L N 0.765 121.991 121.223 0.005 0.000 2.307 701 L HA 0.027 4.351 4.340 -0.026 0.000 0.211 701 L C 2.167 179.039 176.870 0.003 0.000 1.099 701 L CA 0.710 55.552 54.840 0.004 0.000 0.816 701 L CB -0.269 41.792 42.059 0.003 0.000 0.952 701 L HN 0.013 nan 8.230 nan 0.000 0.455 702 E N 0.285 120.486 120.200 0.002 0.000 2.152 702 E HA -0.122 4.213 4.350 -0.026 0.000 0.192 702 E C 2.357 178.958 176.600 0.002 0.000 0.983 702 E CA 1.030 57.431 56.400 0.001 0.000 0.818 702 E CB 0.032 29.732 29.700 -0.001 0.000 0.758 702 E HN 0.306 nan 8.360 nan 0.000 0.467 703 V N 1.146 121.063 119.914 0.005 0.000 2.283 703 V HA -0.251 3.854 4.120 -0.026 0.000 0.243 703 V C 2.456 178.555 176.094 0.009 0.000 1.039 703 V CA 1.657 63.962 62.300 0.008 0.000 1.016 703 V CB -0.390 31.441 31.823 0.013 0.000 0.650 703 V HN 0.210 nan 8.190 nan 0.000 0.449 704 Q N -0.562 119.244 119.800 0.009 0.000 2.112 704 Q HA -0.256 4.069 4.340 -0.026 0.000 0.206 704 Q C 2.284 178.287 176.000 0.005 0.000 0.987 704 Q CA 2.160 57.968 55.803 0.009 0.000 0.858 704 Q CB -0.350 28.393 28.738 0.009 0.000 0.905 704 Q HN 0.694 nan 8.270 nan 0.000 0.420 705 A N -0.351 122.471 122.820 0.002 0.000 1.845 705 A HA -0.231 4.074 4.320 -0.026 0.000 0.215 705 A C 2.220 179.802 177.584 -0.003 0.000 1.195 705 A CA 2.125 54.161 52.037 -0.001 0.000 0.616 705 A CB -1.357 17.642 19.000 -0.002 0.000 0.832 705 A HN 0.484 nan 8.150 nan 0.000 0.443 706 T N -0.989 113.563 114.554 -0.003 0.000 2.867 706 T HA -0.169 4.166 4.350 -0.026 0.000 0.268 706 T C 1.593 176.289 174.700 -0.006 0.000 1.057 706 T CA 2.006 64.103 62.100 -0.005 0.000 1.136 706 T CB -0.531 68.334 68.868 -0.005 0.000 0.874 706 T HN 0.606 nan 8.240 nan 0.000 0.466 707 D N 0.267 120.666 120.400 -0.001 0.000 2.081 707 D HA -0.104 4.521 4.640 -0.026 0.000 0.194 707 D C 2.518 178.816 176.300 -0.003 0.000 0.986 707 D CA 1.109 55.110 54.000 0.001 0.000 0.837 707 D CB -0.169 40.637 40.800 0.010 0.000 0.985 707 D HN 0.179 nan 8.370 nan 0.000 0.448 708 R N -0.065 120.434 120.500 -0.001 0.000 2.133 708 R HA -0.222 4.103 4.340 -0.026 0.000 0.247 708 R C 2.306 178.599 176.300 -0.011 0.000 1.151 708 R CA 1.747 57.845 56.100 -0.004 0.000 0.971 708 R CB -0.290 30.008 30.300 -0.002 0.000 0.866 708 R HN 0.473 nan 8.270 nan 0.000 0.447 709 E N 0.299 120.492 120.200 -0.012 0.000 2.046 709 E HA -0.199 4.136 4.350 -0.026 0.000 0.190 709 E C 1.737 178.323 176.600 -0.023 0.000 0.982 709 E CA 1.196 57.586 56.400 -0.017 0.000 0.800 709 E CB 0.056 29.747 29.700 -0.015 0.000 0.756 709 E HN 0.198 nan 8.360 nan 0.000 0.449 710 E N 0.804 120.991 120.200 -0.021 0.000 2.086 710 E HA -0.177 4.157 4.350 -0.026 0.000 0.200 710 E C 0.013 176.591 176.600 -0.036 0.000 1.012 710 E CA 1.128 57.512 56.400 -0.027 0.000 0.812 710 E CB -0.102 29.585 29.700 -0.022 0.000 0.743 710 E HN 0.110 nan 8.360 nan 0.000 0.453 711 N N -0.198 118.483 118.700 -0.032 0.000 2.452 711 N HA 0.029 4.754 4.740 -0.026 0.000 0.266 711 N C 0.001 175.480 175.510 -0.052 0.000 1.175 711 N CA 0.203 53.230 53.050 -0.040 0.000 0.945 711 N CB 0.652 39.125 38.487 -0.023 0.000 1.063 711 N HN 0.058 nan 8.380 nan 0.000 0.472 712 K N 1.644 121.994 120.400 -0.083 0.000 2.378 712 K HA 0.215 4.520 4.320 -0.026 0.000 0.222 712 K C 0.112 176.646 176.600 -0.110 0.000 1.178 712 K CA 0.141 56.372 56.287 -0.094 0.000 0.827 712 K CB -0.018 32.415 32.500 -0.112 0.000 1.412 712 K HN 0.308 nan 8.250 nan 0.000 0.443 720 K N 1.682 122.153 120.400 0.118 0.000 2.218 720 K HA -0.018 4.286 4.320 -0.026 0.000 0.205 720 K C 1.550 178.251 176.600 0.169 0.000 1.046 720 K CA 1.594 57.965 56.287 0.140 0.000 0.933 720 K CB -0.178 32.406 32.500 0.140 0.000 0.728 720 K HN 0.335 nan 8.250 nan 0.000 0.454 721 L N 0.094 121.382 121.223 0.109 0.000 2.640 721 L HA 0.258 4.582 4.340 -0.026 0.000 0.230 721 L C 0.247 177.165 176.870 0.079 0.000 1.123 721 L CA 0.779 55.675 54.840 0.093 0.000 0.900 721 L CB 0.251 42.320 42.059 0.016 0.000 1.146 721 L HN 0.236 nan 8.230 nan 0.000 0.484 722 N N -2.944 115.766 118.700 0.017 0.000 2.496 722 N HA 0.151 4.876 4.740 -0.026 0.000 0.262 722 N C 0.839 176.322 175.510 -0.046 0.000 0.981 722 N CA 0.247 53.201 53.050 -0.159 0.000 0.903 722 N CB 0.067 38.184 38.487 -0.616 0.000 1.737 722 N HN 0.068 nan 8.380 nan 0.000 0.715 723 F N 1.088 121.178 119.950 0.233 0.000 2.776 723 F HA 0.380 4.922 4.527 0.024 0.000 0.300 723 F C -0.086 175.888 175.800 0.289 0.000 1.116 723 F CA -0.039 58.103 58.000 0.237 0.000 1.375 723 F CB 0.541 39.616 39.000 0.125 0.000 1.109 723 F HN -0.185 nan 8.300 nan 0.000 0.585 724 L N 0.810 122.244 121.223 0.351 0.000 2.272 724 L HA 0.226 4.551 4.340 -0.026 0.000 0.289 724 L C -0.129 176.616 176.870 -0.209 0.000 1.032 724 L CA -0.794 54.106 54.840 0.101 0.000 0.810 724 L CB 0.589 42.665 42.059 0.029 0.000 1.205 724 L HN -0.126 nan 8.230 nan 0.000 0.422 725 D N 6.154 126.296 120.400 -0.429 0.000 2.434 725 D HA 0.014 4.638 4.640 -0.026 0.000 0.252 725 D C -1.403 174.577 176.300 -0.533 0.000 1.185 725 D CA -1.360 52.114 54.000 -0.876 0.000 0.886 725 D CB 1.533 42.267 40.800 -0.111 0.000 1.148 725 D HN 0.286 nan 8.370 nan 0.000 0.483 726 P HA -0.124 nan 4.420 nan 0.000 0.217 726 P C 1.216 178.238 177.300 -0.462 0.000 1.151 726 P CA 0.782 63.447 63.100 -0.725 0.000 0.828 726 P CB 0.350 31.215 31.700 -1.391 0.000 0.788 727 R N -0.190 119.999 120.500 -0.519 0.000 2.133 727 R HA -0.119 4.206 4.340 -0.026 0.000 0.247 727 R C 2.394 178.565 176.300 -0.215 0.000 1.151 727 R CA 1.634 57.411 56.100 -0.538 0.000 0.971 727 R CB -1.313 28.389 30.300 -0.996 0.000 0.866 727 R HN 0.155 nan 8.270 nan 0.000 0.447 728 I N -0.056 120.536 120.570 0.038 0.000 2.208 728 I HA -0.234 3.920 4.170 -0.026 0.000 0.245 728 I C 2.379 178.586 176.117 0.150 0.000 1.097 728 I CA 1.965 63.392 61.300 0.212 0.000 1.363 728 I CB -1.273 36.809 38.000 0.138 0.000 1.051 728 I HN 0.372 nan 8.210 nan 0.000 0.413 729 T N 0.344 114.930 114.554 0.053 0.000 2.770 729 T HA -0.118 4.217 4.350 -0.026 0.000 0.263 729 T C 2.113 176.857 174.700 0.072 0.000 1.039 729 T CA 1.555 63.712 62.100 0.096 0.000 1.142 729 T CB -0.324 68.531 68.868 -0.022 0.000 0.868 729 T HN 0.336 nan 8.240 nan 0.000 0.435 730 V N 1.983 121.864 119.914 -0.056 0.000 2.287 730 V HA -0.220 3.884 4.120 -0.026 0.000 0.248 730 V C 2.890 178.979 176.094 -0.007 0.000 1.053 730 V CA 1.858 64.112 62.300 -0.077 0.000 1.027 730 V CB -1.260 30.462 31.823 -0.168 0.000 0.646 730 V HN 0.529 nan 8.190 nan 0.000 0.447 731 A N -1.111 121.737 122.820 0.047 0.000 1.933 731 A HA -0.265 4.039 4.320 -0.026 0.000 0.218 731 A C 1.943 179.577 177.584 0.084 0.000 1.175 731 A CA 1.882 53.968 52.037 0.080 0.000 0.628 731 A CB -0.824 18.294 19.000 0.198 0.000 0.814 731 A HN 0.749 nan 8.150 nan 0.000 0.444 732 W N 0.070 121.368 121.300 -0.002 0.000 2.378 732 W HA -0.211 4.436 4.660 -0.022 0.000 0.313 732 W C 2.344 178.881 176.519 0.031 0.000 1.197 732 W CA 1.923 59.297 57.345 0.049 0.000 1.304 732 W CB -0.740 28.823 29.460 0.172 0.000 1.148 732 W HN 0.321 nan 8.180 nan 0.000 0.494 733 C N 0.920 120.335 119.300 0.191 0.000 2.403 733 C HA -0.206 4.239 4.460 -0.026 0.000 0.277 733 C C 2.635 177.509 174.990 -0.192 0.000 1.248 733 C CA 1.723 60.694 59.018 -0.079 0.000 1.762 733 C CB -1.279 26.456 27.740 -0.008 0.000 2.014 733 C HN 0.367 nan 8.230 nan 0.000 0.486 734 K N 0.502 120.816 120.400 -0.144 0.000 2.031 734 K HA -0.125 4.179 4.320 -0.026 0.000 0.205 734 K C 2.180 178.641 176.600 -0.231 0.000 1.049 734 K CA 1.197 57.392 56.287 -0.152 0.000 0.939 734 K CB -0.174 32.262 32.500 -0.106 0.000 0.717 734 K HN 0.365 nan 8.250 nan 0.000 0.438 735 K N -0.373 119.820 120.400 -0.346 0.000 2.147 735 K HA -0.136 4.169 4.320 -0.026 0.000 0.205 735 K C 0.870 177.073 176.600 -0.661 0.000 1.049 735 K CA 1.340 57.297 56.287 -0.550 0.000 0.936 735 K CB 0.022 32.078 32.500 -0.741 0.000 0.722 735 K HN 0.235 nan 8.250 nan 0.000 0.446 736 W N 0.502 121.561 121.300 -0.401 0.000 3.330 736 W HA 0.273 4.916 4.660 -0.028 0.000 0.348 736 W C 0.563 176.871 176.519 -0.351 0.000 1.205 736 W CA -0.151 56.930 57.345 -0.439 0.000 1.841 736 W CB 0.470 29.484 29.460 -0.744 0.000 1.084 736 W HN 0.209 nan 8.180 nan 0.000 0.665 737 G N 1.646 110.375 108.800 -0.118 0.000 2.366 737 G HA2 -0.250 3.694 3.960 -0.026 0.000 0.299 737 G HA3 -0.250 3.694 3.960 -0.026 0.000 0.299 737 G C -0.465 174.374 174.900 -0.102 0.000 1.020 737 G CA 0.128 45.172 45.100 -0.093 0.000 1.026 737 G HN 0.102 nan 8.290 nan 0.000 0.512 738 V N 1.666 121.486 119.914 -0.156 0.000 2.357 738 V HA 0.424 4.529 4.120 -0.026 0.000 0.284 738 V C -1.347 174.691 176.094 -0.094 0.000 1.018 738 V CA -1.944 60.277 62.300 -0.132 0.000 0.841 738 V CB 1.677 33.383 31.823 -0.195 0.000 0.991 738 V HN 0.303 nan 8.190 nan 0.000 0.437 739 P HA 0.055 nan 4.420 nan 0.000 0.262 739 P C 1.249 178.512 177.300 -0.061 0.000 1.182 739 P CA 0.155 63.226 63.100 -0.050 0.000 0.761 739 P CB 0.734 32.416 31.700 -0.030 0.000 0.795 740 I N 1.180 121.711 120.570 -0.064 0.000 2.567 740 I HA -0.136 4.019 4.170 -0.026 0.000 0.257 740 I C 2.369 178.456 176.117 -0.049 0.000 1.184 740 I CA 0.967 62.209 61.300 -0.097 0.000 1.451 740 I CB -1.780 36.185 38.000 -0.057 0.000 1.089 740 I HN 0.496 nan 8.210 nan 0.000 0.441 741 E N 1.100 121.296 120.200 -0.007 0.000 2.209 741 E HA -0.237 4.098 4.350 -0.026 0.000 0.196 741 E C 2.149 178.759 176.600 0.016 0.000 0.993 741 E CA 1.141 57.555 56.400 0.024 0.000 0.819 741 E CB -0.114 29.598 29.700 0.020 0.000 0.745 741 E HN 0.650 nan 8.360 nan 0.000 0.477 742 K N -0.451 119.939 120.400 -0.018 0.000 2.305 742 K HA 0.020 4.324 4.320 -0.026 0.000 0.199 742 K C 2.039 178.617 176.600 -0.036 0.000 1.047 742 K CA 0.623 56.901 56.287 -0.015 0.000 0.976 742 K CB 0.328 32.819 32.500 -0.016 0.000 0.765 742 K HN 0.068 nan 8.250 nan 0.000 0.474 743 I N -0.606 119.895 120.570 -0.116 0.000 3.172 743 I HA 0.081 4.236 4.170 -0.026 0.000 0.278 743 I C 0.837 176.958 176.117 0.006 0.000 1.174 743 I CA 0.114 61.283 61.300 -0.218 0.000 1.445 743 I CB -0.207 37.417 38.000 -0.627 0.000 1.175 743 I HN 0.079 nan 8.210 nan 0.000 0.447 744 Y N 2.017 122.320 120.300 0.005 0.000 2.393 744 Y HA 0.440 4.982 4.550 -0.012 0.000 0.341 744 Y C 0.384 176.307 175.900 0.038 0.000 0.988 744 Y CA -1.402 56.726 58.100 0.047 0.000 1.078 744 Y CB 1.349 39.852 38.460 0.072 0.000 1.203 744 Y HN 0.288 nan 8.280 nan 0.000 0.453 745 N N 1.740 120.561 118.700 0.201 0.000 2.364 745 N HA 0.071 4.796 4.740 -0.026 0.000 0.264 745 N C 0.533 176.089 175.510 0.077 0.000 1.263 745 N CA -0.633 52.481 53.050 0.107 0.000 0.959 745 N CB 0.527 39.056 38.487 0.071 0.000 1.204 745 N HN 0.611 nan 8.380 nan 0.000 0.550 746 K N -1.729 118.701 120.400 0.051 0.000 2.097 746 K HA -0.106 4.199 4.320 -0.026 0.000 0.206 746 K C 1.511 178.114 176.600 0.005 0.000 1.049 746 K CA 1.487 57.797 56.287 0.038 0.000 0.933 746 K CB -0.771 31.752 32.500 0.039 0.000 0.717 746 K HN 0.461 nan 8.250 nan 0.000 0.442 747 T N 1.196 115.742 114.554 -0.014 0.000 2.720 747 T HA -0.186 4.148 4.350 -0.026 0.000 0.268 747 T C 1.906 176.518 174.700 -0.145 0.000 1.037 747 T CA 1.805 63.868 62.100 -0.060 0.000 1.144 747 T CB -0.141 68.695 68.868 -0.054 0.000 0.864 747 T HN 0.375 nan 8.240 nan 0.000 0.444 748 Q N 0.081 119.792 119.800 -0.149 0.000 2.033 748 Q HA 0.003 4.327 4.340 -0.026 0.000 0.196 748 Q C 2.538 178.375 176.000 -0.272 0.000 0.970 748 Q CA 0.948 56.556 55.803 -0.325 0.000 0.828 748 Q CB 0.029 28.575 28.738 -0.320 0.000 0.895 748 Q HN 0.491 nan 8.270 nan 0.000 0.440 749 R N 0.071 120.547 120.500 -0.039 0.000 2.189 749 R HA -0.047 4.277 4.340 -0.026 0.000 0.218 749 R C 1.367 177.673 176.300 0.010 0.000 1.074 749 R CA 1.163 57.297 56.100 0.058 0.000 0.991 749 R CB -0.167 30.215 30.300 0.137 0.000 0.883 749 R HN 0.269 nan 8.270 nan 0.000 0.457 750 E N 1.158 121.346 120.200 -0.019 0.000 2.208 750 E HA -0.095 4.239 4.350 -0.026 0.000 0.193 750 E C 1.888 178.486 176.600 -0.002 0.000 0.988 750 E CA 0.786 57.196 56.400 0.016 0.000 0.828 750 E CB 0.188 29.902 29.700 0.023 0.000 0.763 750 E HN 0.275 nan 8.360 nan 0.000 0.478 751 K N 0.012 120.327 120.400 -0.141 0.000 2.202 751 K HA 0.003 4.307 4.320 -0.026 0.000 0.201 751 K C 0.902 177.402 176.600 -0.168 0.000 1.051 751 K CA 0.512 56.687 56.287 -0.187 0.000 0.977 751 K CB 0.161 32.402 32.500 -0.431 0.000 0.792 751 K HN 0.115 nan 8.250 nan 0.000 0.469 752 F N 1.094 120.941 119.950 -0.171 0.000 2.664 752 F HA 0.179 4.691 4.527 -0.025 0.000 0.301 752 F C 1.875 177.362 175.800 -0.522 0.000 1.126 752 F CA -0.364 57.380 58.000 -0.426 0.000 1.373 752 F CB 0.275 39.017 39.000 -0.430 0.000 1.042 752 F HN 0.099 nan 8.300 nan 0.000 0.535 753 A N 2.233 124.958 122.820 -0.158 0.000 1.903 753 A HA -0.247 4.058 4.320 -0.026 0.000 0.219 753 A C 2.119 179.360 177.584 -0.572 0.000 1.191 753 A CA 2.113 54.049 52.037 -0.168 0.000 0.638 753 A CB -1.220 17.833 19.000 0.089 0.000 0.823 753 A HN 0.769 nan 8.150 nan 0.000 0.451 754 W N -0.855 119.756 121.300 -1.149 0.000 2.358 754 W HA -0.025 4.614 4.660 -0.035 0.000 0.303 754 W C 2.034 178.053 176.519 -0.833 0.000 1.208 754 W CA 1.412 57.620 57.345 -1.895 0.000 1.274 754 W CB -1.286 27.151 29.460 -1.705 0.000 1.138 754 W HN 0.408 nan 8.180 nan 0.000 0.515 755 A N 1.353 123.332 122.820 -1.402 0.000 1.929 755 A HA -0.034 4.271 4.320 -0.026 0.000 0.216 755 A C 2.330 179.582 177.584 -0.553 0.000 1.176 755 A CA 2.303 53.660 52.037 -1.134 0.000 0.628 755 A CB -1.076 16.992 19.000 -1.553 0.000 0.816 755 A HN 0.120 nan 8.150 nan 0.000 0.444 756 I N 0.340 120.659 120.570 -0.419 0.000 2.361 756 I HA -0.195 3.960 4.170 -0.026 0.000 0.251 756 I C 2.177 178.217 176.117 -0.128 0.000 1.133 756 I CA 1.983 63.168 61.300 -0.192 0.000 1.413 756 I CB -1.179 36.773 38.000 -0.080 0.000 1.073 756 I HN 0.771 nan 8.210 nan 0.000 0.424 757 D N 0.865 121.183 120.400 -0.137 0.000 2.255 757 D HA -0.091 4.534 4.640 -0.026 0.000 0.224 757 D C 1.487 177.794 176.300 0.012 0.000 0.997 757 D CA 0.711 54.722 54.000 0.019 0.000 0.906 757 D CB -0.160 40.798 40.800 0.263 0.000 1.047 757 D HN 0.484 nan 8.370 nan 0.000 0.458 758 M N 0.221 119.811 119.600 -0.016 0.000 3.607 758 M HA 0.568 5.033 4.480 -0.026 0.000 0.206 758 M C -0.814 175.484 176.300 -0.002 0.000 1.314 758 M CA -0.268 55.066 55.300 0.055 0.000 1.526 758 M CB 0.915 33.599 32.600 0.141 0.000 1.101 758 M HN -0.011 nan 8.290 nan 0.000 0.539 759 A N 1.243 124.033 122.820 -0.051 0.000 2.476 759 A HA 0.536 4.841 4.320 -0.026 0.000 0.280 759 A C -0.874 176.694 177.584 -0.027 0.000 1.081 759 A CA -0.979 51.004 52.037 -0.090 0.000 0.753 759 A CB 0.814 19.666 19.000 -0.247 0.000 1.248 759 A HN 0.659 nan 8.150 nan 0.000 0.424 760 D N 2.245 122.664 120.400 0.032 0.000 2.377 760 D HA 0.014 4.638 4.640 -0.026 0.000 0.245 760 D C 0.945 177.260 176.300 0.026 0.000 1.196 760 D CA -0.023 53.993 54.000 0.026 0.000 0.962 760 D CB 0.750 41.574 40.800 0.039 0.000 1.127 760 D HN 0.646 nan 8.370 nan 0.000 0.471 761 E N -0.384 119.804 120.200 -0.020 0.000 2.409 761 E HA -0.221 4.114 4.350 -0.026 0.000 0.198 761 E C -0.071 176.507 176.600 -0.037 0.000 1.024 761 E CA 0.731 57.095 56.400 -0.060 0.000 0.861 761 E CB -0.133 29.487 29.700 -0.134 0.000 0.788 761 E HN 0.402 nan 8.360 nan 0.000 0.521 762 D N 0.214 120.620 120.400 0.010 0.000 2.894 762 D HA 0.040 4.665 4.640 -0.026 0.000 0.273 762 D C -1.304 175.042 176.300 0.077 0.000 1.328 762 D CA -0.523 53.485 54.000 0.015 0.000 0.845 762 D CB -0.399 40.394 40.800 -0.011 0.000 1.072 762 D HN 0.162 nan 8.370 nan 0.000 0.484 763 Y N 1.994 122.295 120.300 0.002 0.000 2.313 763 Y HA 0.279 4.813 4.550 -0.026 0.000 0.332 763 Y C -0.336 175.593 175.900 0.048 0.000 1.071 763 Y CA -0.617 57.499 58.100 0.027 0.000 1.169 763 Y CB 0.673 39.152 38.460 0.031 0.000 1.192 763 Y HN 0.007 nan 8.280 nan 0.000 0.487 764 E N 6.106 125.904 120.200 -0.669 0.000 2.248 764 E HA 0.295 4.629 4.350 -0.026 0.000 0.267 764 E C -1.077 175.095 176.600 -0.715 0.000 0.877 764 E CA -0.910 55.189 56.400 -0.501 0.000 0.759 764 E CB 1.537 31.125 29.700 -0.188 0.000 1.182 764 E HN 0.571 nan 8.360 nan 0.000 0.418 765 F N 0.000 119.657 119.950 -0.489 0.000 2.286 765 F HA 0.000 4.511 4.527 -0.027 0.000 0.279 765 F CA 0.000 57.851 58.000 -0.248 0.000 1.383 765 F CB 0.000 38.965 39.000 -0.059 0.000 1.145 765 F HN 0.000 nan 8.300 nan 0.000 0.574