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 1a36_1_A DATA FIRST_RESID 215 DATA SEQUENCE IKWKFLEHKG PVFAPPYEPL PENVKFYYDG KVMKLSPKAE EVATFFAKML DATA SEQUENCE DHEYTTKEIF RKNFFKDWRK EMTNEEKNII TNLSKCDFTQ MSQYFKAQTE DATA SEQUENCE ARKQMSKEEK LKIKEENEKL LKEYGFCIMD NHKERIANFK IEPPGLFRGR DATA SEQUENCE GNHPKMGMLK RRIMPEDIII NCSKDAKVPS PPPGHKWKEV RHDNKVTWLV DATA SEQUENCE SWTENIQGSI KYIMLNPSSR IKGEKDWQKY ETARRLKKCV DKIRNQYRED DATA SEQUENCE WKSKEMKVRQ RAVALYFIDK LALRAGNEKE EGETADTVGC CSLRVEHINL DATA SEQUENCE HPELDGQEYV VEFDFLGKDS IRYYNKVPVE KRVFKNLQLF MENKQPEDDL DATA SEQUENCE FDRLNTGILN KHLQDLMEGL TAKVFRTYNA SITLQQQLKE LTAPDENIPA DATA SEQUENCE KILSYNRANR AVAILCNHQX XXXXXXEKSM MNLQTKIDAK KEQLADARRD DATA SEQUENCE LKSAKADAKV MKDAKTKKVV ESKKKAVQRL EEQLMKLEVQ ATDREENKQI DATA SEQUENCE ALGTSKLNFL DPRITVAWCK KWGVPIEKIY NKTQREKFAW AIDMADEDYE DATA SEQUENCE F 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 215 I HA 0.000 nan 4.170 nan 0.000 0.288 215 I C 0.000 176.000 176.117 -0.194 0.000 1.063 215 I CA 0.000 61.175 61.300 -0.209 0.000 1.566 215 I CB 0.000 37.886 38.000 -0.190 0.000 1.214 216 K N 5.057 125.269 120.400 -0.313 0.000 2.352 216 K HA 0.210 4.531 4.320 0.000 0.000 0.194 216 K C -0.293 176.305 176.600 -0.004 0.000 1.038 216 K CA 0.676 56.875 56.287 -0.146 0.000 1.023 216 K CB 0.836 33.303 32.500 -0.055 0.000 0.840 216 K HN 0.682 nan 8.250 nan 0.000 0.519 217 W N -0.708 120.581 121.300 -0.019 0.000 2.986 217 W HA 0.352 5.012 4.660 -0.000 0.000 0.345 217 W C -0.267 176.261 176.519 0.014 0.000 1.191 217 W CA -0.624 56.725 57.345 0.007 0.000 1.170 217 W CB 0.097 29.559 29.460 0.004 0.000 1.438 217 W HN -0.371 nan 8.180 nan 0.000 0.567 218 K N -0.088 120.586 120.400 0.457 0.000 2.367 218 K HA 0.166 4.486 4.320 0.000 0.000 0.198 218 K C -0.157 176.811 176.600 0.613 0.000 1.132 218 K CA 0.339 56.835 56.287 0.347 0.000 0.941 218 K CB 1.179 33.803 32.500 0.208 0.000 1.052 218 K HN 0.165 nan 8.250 nan 0.000 0.507 219 F N 1.401 121.603 119.950 0.421 0.000 2.522 219 F HA 0.562 5.089 4.527 0.001 0.000 0.324 219 F C -1.504 174.226 175.800 -0.117 0.000 1.077 219 F CA -1.399 56.707 58.000 0.177 0.000 0.944 219 F CB 1.537 40.577 39.000 0.067 0.000 1.175 219 F HN -0.209 nan 8.300 nan 0.000 0.468 220 L N 4.641 125.134 121.223 -1.217 0.000 2.751 220 L HA 0.404 4.744 4.340 0.000 0.000 0.261 220 L C -1.900 174.376 176.870 -0.990 0.000 0.927 220 L CA -0.150 54.030 54.840 -1.101 0.000 0.968 220 L CB 1.766 42.860 42.059 -1.608 0.000 1.432 220 L HN 0.748 nan 8.230 nan 0.000 0.439 221 E N 3.278 123.101 120.200 -0.628 0.000 2.290 221 E HA 0.674 5.024 4.350 0.000 0.000 0.274 221 E C -1.691 174.850 176.600 -0.098 0.000 0.889 221 E CA -0.487 55.678 56.400 -0.391 0.000 0.760 221 E CB 1.330 30.844 29.700 -0.310 0.000 1.206 221 E HN 0.835 nan 8.360 nan 0.000 0.419 222 H N 1.321 120.304 119.070 -0.146 0.000 2.960 222 H HA 0.487 5.043 4.556 0.000 0.000 0.338 222 H C -0.193 175.122 175.328 -0.022 0.000 1.261 222 H CA -1.026 54.978 56.048 -0.074 0.000 1.136 222 H CB 1.303 31.016 29.762 -0.082 0.000 1.875 222 H HN 0.289 nan 8.280 nan 0.000 0.550 223 K N -0.021 120.467 120.400 0.147 0.000 2.361 223 K HA 0.308 4.628 4.320 0.000 0.000 0.194 223 K C 0.229 177.023 176.600 0.324 0.000 1.032 223 K CA 0.579 56.958 56.287 0.153 0.000 1.048 223 K CB 0.416 32.938 32.500 0.038 0.000 0.842 223 K HN 0.904 nan 8.250 nan 0.000 0.526 224 G N 1.868 110.930 108.800 0.436 0.000 2.466 224 G HA2 -0.145 3.815 3.960 0.000 0.000 0.316 224 G HA3 -0.145 3.815 3.960 0.000 0.000 0.316 224 G C -3.131 171.907 174.900 0.229 0.000 1.270 224 G CA -0.967 44.333 45.100 0.333 0.000 0.982 224 G HN -0.034 nan 8.290 nan 0.000 0.506 225 P HA 0.567 nan 4.420 nan 0.000 0.299 225 P C -0.227 176.780 177.300 -0.489 0.000 1.323 225 P CA -0.494 62.460 63.100 -0.244 0.000 0.896 225 P CB 2.055 33.469 31.700 -0.477 0.000 1.081 226 V N 4.309 124.017 119.914 -0.343 0.000 2.479 226 V HA 0.015 4.136 4.120 0.000 0.000 0.281 226 V C 0.466 176.327 176.094 -0.388 0.000 1.031 226 V CA 0.482 62.557 62.300 -0.375 0.000 1.038 226 V CB -1.195 30.536 31.823 -0.153 0.000 0.981 226 V HN 0.366 nan 8.190 nan 0.000 0.478 227 F N 3.407 123.269 119.950 -0.146 0.000 2.399 227 F HA 0.537 5.063 4.527 -0.000 0.000 0.342 227 F C 0.969 176.699 175.800 -0.115 0.000 1.106 227 F CA -0.210 57.709 58.000 -0.135 0.000 1.196 227 F CB 0.752 39.675 39.000 -0.128 0.000 1.163 227 F HN 0.570 nan 8.300 nan 0.000 0.547 228 A N 4.969 127.822 122.820 0.054 0.000 2.561 228 A HA 0.225 4.545 4.320 0.000 0.000 0.234 228 A C -2.048 175.569 177.584 0.055 0.000 1.055 228 A CA -1.057 50.989 52.037 0.015 0.000 0.756 228 A CB -0.907 18.090 19.000 -0.006 0.000 0.986 228 A HN 0.495 nan 8.150 nan 0.000 0.505 229 P HA 0.250 nan 4.420 nan 0.000 0.269 229 P C -2.585 174.758 177.300 0.073 0.000 1.209 229 P CA -0.926 62.205 63.100 0.051 0.000 0.776 229 P CB -0.492 31.231 31.700 0.040 0.000 0.876 230 P HA 0.024 nan 4.420 nan 0.000 0.266 230 P C -0.460 176.908 177.300 0.114 0.000 1.195 230 P CA 0.060 63.212 63.100 0.088 0.000 0.768 230 P CB -0.006 31.727 31.700 0.055 0.000 0.838 231 Y N 2.254 122.588 120.300 0.057 0.000 2.526 231 Y HA 0.041 4.591 4.550 0.001 0.000 0.330 231 Y C 0.276 176.218 175.900 0.070 0.000 1.156 231 Y CA 0.139 58.281 58.100 0.071 0.000 1.419 231 Y CB 0.292 38.791 38.460 0.066 0.000 1.250 231 Y HN 0.376 nan 8.280 nan 0.000 0.540 232 E N 8.702 128.460 120.200 -0.736 0.000 2.109 232 E HA 0.266 4.616 4.350 0.000 0.000 0.278 232 E C -2.422 173.620 176.600 -0.930 0.000 0.954 232 E CA -2.100 53.951 56.400 -0.582 0.000 0.779 232 E CB 0.781 30.354 29.700 -0.211 0.000 1.093 232 E HN 0.552 nan 8.360 nan 0.000 0.401 233 P HA -0.063 nan 4.420 nan 0.000 0.267 233 P C -0.382 176.866 177.300 -0.086 0.000 1.200 233 P CA 0.123 63.067 63.100 -0.260 0.000 0.772 233 P CB 0.562 32.229 31.700 -0.055 0.000 0.855 234 L N 4.295 125.552 121.223 0.056 0.000 2.476 234 L HA 0.184 4.524 4.340 0.000 0.000 0.264 234 L C -1.712 175.115 176.870 -0.071 0.000 1.224 234 L CA -1.411 53.440 54.840 0.017 0.000 0.821 234 L CB -0.514 41.558 42.059 0.022 0.000 1.101 234 L HN 0.316 nan 8.230 nan 0.000 0.488 235 P HA 0.022 nan 4.420 nan 0.000 0.270 235 P C 0.068 177.286 177.300 -0.137 0.000 1.223 235 P CA -0.323 62.673 63.100 -0.173 0.000 0.785 235 P CB 0.459 31.974 31.700 -0.309 0.000 0.923 236 E N 1.440 121.587 120.200 -0.089 0.000 2.150 236 E HA -0.146 4.204 4.350 0.000 0.000 0.193 236 E C 0.852 177.405 176.600 -0.078 0.000 0.985 236 E CA 1.097 57.459 56.400 -0.064 0.000 0.814 236 E CB -0.545 29.131 29.700 -0.040 0.000 0.752 236 E HN 0.546 nan 8.360 nan 0.000 0.466 237 N N 1.045 119.684 118.700 -0.102 0.000 2.434 237 N HA -0.015 4.725 4.740 0.000 0.000 0.196 237 N C 0.105 175.538 175.510 -0.129 0.000 1.183 237 N CA 0.100 53.094 53.050 -0.094 0.000 0.849 237 N CB 0.496 38.940 38.487 -0.072 0.000 0.992 237 N HN -0.099 nan 8.380 nan 0.000 0.460 238 V N 1.485 121.292 119.914 -0.179 0.000 2.288 238 V HA 0.190 4.311 4.120 0.000 0.000 0.266 238 V C 0.110 176.143 176.094 -0.102 0.000 1.048 238 V CA -0.581 61.600 62.300 -0.199 0.000 0.842 238 V CB 0.470 32.062 31.823 -0.384 0.000 1.064 238 V HN 0.014 nan 8.190 nan 0.000 0.472 239 K N 3.707 124.051 120.400 -0.093 0.000 2.087 239 K HA 0.645 4.965 4.320 0.000 0.000 0.255 239 K C -0.727 175.765 176.600 -0.181 0.000 0.988 239 K CA -0.268 55.902 56.287 -0.194 0.000 0.915 239 K CB 1.341 33.619 32.500 -0.370 0.000 1.043 239 K HN 0.477 nan 8.250 nan 0.000 0.457 240 F N 1.702 121.382 119.950 -0.451 0.000 2.577 240 F HA 0.570 5.098 4.527 0.000 0.000 0.318 240 F C -1.609 173.895 175.800 -0.494 0.000 1.065 240 F CA -0.718 57.117 58.000 -0.274 0.000 0.929 240 F CB 1.083 40.068 39.000 -0.025 0.000 1.237 240 F HN 0.484 nan 8.300 nan 0.000 0.468 241 Y N 3.300 122.841 120.300 -1.266 0.000 2.553 241 Y HA 0.488 5.038 4.550 -0.000 0.000 0.347 241 Y C -1.733 173.557 175.900 -1.018 0.000 1.019 241 Y CA -1.323 56.245 58.100 -0.887 0.000 1.032 241 Y CB 1.617 39.835 38.460 -0.403 0.000 1.284 241 Y HN 0.585 nan 8.280 nan 0.000 0.466 242 Y N 2.300 122.368 120.300 -0.387 0.000 2.349 242 Y HA 0.429 4.979 4.550 0.000 0.000 0.324 242 Y C -0.281 175.568 175.900 -0.086 0.000 1.005 242 Y CA -1.189 56.793 58.100 -0.197 0.000 1.240 242 Y CB 0.851 39.295 38.460 -0.027 0.000 1.117 242 Y HN 0.793 nan 8.280 nan 0.000 0.463 243 D N 4.339 124.511 120.400 -0.380 0.000 3.051 243 D HA -0.163 4.477 4.640 0.000 0.000 0.218 243 D C 1.110 177.314 176.300 -0.161 0.000 1.129 243 D CA 1.916 55.739 54.000 -0.294 0.000 0.868 243 D CB -1.193 39.452 40.800 -0.259 0.000 1.100 243 D HN 1.304 nan 8.370 nan 0.000 0.429 244 G N -0.352 108.347 108.800 -0.169 0.000 2.179 244 G HA2 -0.371 3.589 3.960 0.000 0.000 0.260 244 G HA3 -0.371 3.589 3.960 0.000 0.000 0.260 244 G C 0.350 175.234 174.900 -0.027 0.000 0.977 244 G CA 0.744 45.718 45.100 -0.209 0.000 0.641 244 G HN 0.469 nan 8.290 nan 0.000 0.533 245 K N 0.943 121.392 120.400 0.081 0.000 2.262 245 K HA 0.522 4.842 4.320 0.000 0.000 0.282 245 K C 0.717 177.449 176.600 0.220 0.000 1.066 245 K CA -0.663 55.712 56.287 0.146 0.000 0.901 245 K CB 1.950 34.507 32.500 0.095 0.000 1.089 245 K HN 0.076 nan 8.250 nan 0.000 0.476 246 V N 4.969 125.021 119.914 0.230 0.000 2.617 246 V HA -0.038 4.082 4.120 0.000 0.000 0.304 246 V C 0.325 176.405 176.094 -0.022 0.000 1.040 246 V CA 0.637 62.899 62.300 -0.063 0.000 1.149 246 V CB 0.232 32.018 31.823 -0.061 0.000 0.914 246 V HN 0.786 nan 8.190 nan 0.000 0.487 247 M N 4.334 123.919 119.600 -0.026 0.000 2.393 247 M HA 0.573 5.054 4.480 0.000 0.000 0.299 247 M C -0.262 176.135 176.300 0.161 0.000 1.103 247 M CA -0.609 54.771 55.300 0.133 0.000 0.910 247 M CB 1.944 34.714 32.600 0.284 0.000 1.659 247 M HN 0.671 nan 8.290 nan 0.000 0.445 248 K N 4.246 124.702 120.400 0.093 0.000 2.211 248 K HA 0.735 5.055 4.320 0.000 0.000 0.275 248 K C -1.415 175.219 176.600 0.058 0.000 1.024 248 K CA -0.372 55.954 56.287 0.064 0.000 0.887 248 K CB 0.661 33.180 32.500 0.031 0.000 1.084 248 K HN 0.770 nan 8.250 nan 0.000 0.463 249 L N 2.021 123.271 121.223 0.045 0.000 2.331 249 L HA 0.433 4.773 4.340 0.000 0.000 0.275 249 L C 1.069 177.942 176.870 0.004 0.000 1.022 249 L CA -0.954 53.886 54.840 -0.001 0.000 0.812 249 L CB 2.166 44.199 42.059 -0.042 0.000 1.257 249 L HN 0.928 nan 8.230 nan 0.000 0.435 250 S N 2.384 118.070 115.700 -0.025 0.000 2.579 250 S HA 0.172 4.642 4.470 0.000 0.000 0.275 250 S C -1.553 173.043 174.600 -0.006 0.000 1.345 250 S CA -0.963 57.226 58.200 -0.017 0.000 1.031 250 S CB 0.656 63.828 63.200 -0.046 0.000 0.892 250 S HN 0.529 nan 8.310 nan 0.000 0.529 251 P HA -0.265 nan 4.420 nan 0.000 0.214 251 P C 1.268 178.505 177.300 -0.105 0.000 1.172 251 P CA 1.645 64.775 63.100 0.050 0.000 0.925 251 P CB 0.014 31.768 31.700 0.091 0.000 0.793 252 K N -0.346 119.999 120.400 -0.091 0.000 2.209 252 K HA -0.090 4.230 4.320 0.000 0.000 0.204 252 K C 2.104 178.617 176.600 -0.146 0.000 1.048 252 K CA 1.347 57.551 56.287 -0.137 0.000 0.940 252 K CB -0.350 32.104 32.500 -0.077 0.000 0.729 252 K HN 0.060 nan 8.250 nan 0.000 0.451 253 A N 0.409 123.182 122.820 -0.078 0.000 1.984 253 A HA -0.064 4.256 4.320 0.000 0.000 0.214 253 A C 1.886 179.525 177.584 0.092 0.000 1.173 253 A CA 0.722 52.797 52.037 0.063 0.000 0.673 253 A CB -0.202 18.776 19.000 -0.037 0.000 0.830 253 A HN 0.398 nan 8.150 nan 0.000 0.453 254 E N 0.126 120.291 120.200 -0.059 0.000 2.028 254 E HA -0.236 4.114 4.350 0.000 0.000 0.191 254 E C 1.944 178.391 176.600 -0.255 0.000 0.988 254 E CA 1.302 57.669 56.400 -0.055 0.000 0.799 254 E CB -0.157 29.573 29.700 0.051 0.000 0.755 254 E HN 0.714 nan 8.360 nan 0.000 0.447 255 E N 0.006 119.815 120.200 -0.653 0.000 2.035 255 E HA -0.236 4.114 4.350 0.000 0.000 0.204 255 E C 2.126 178.064 176.600 -1.103 0.000 1.025 255 E CA 2.132 57.871 56.400 -1.101 0.000 0.835 255 E CB -0.061 28.864 29.700 -1.293 0.000 0.764 255 E HN 0.151 nan 8.360 nan 0.000 0.457 256 V N 1.287 120.643 119.914 -0.929 0.000 2.317 256 V HA -0.342 3.779 4.120 0.000 0.000 0.251 256 V C 2.464 178.083 176.094 -0.792 0.000 1.065 256 V CA 2.022 63.751 62.300 -0.952 0.000 1.049 256 V CB -1.010 30.565 31.823 -0.413 0.000 0.651 256 V HN 0.508 nan 8.190 nan 0.000 0.450 257 A N 0.731 123.170 122.820 -0.635 0.000 1.933 257 A HA -0.241 4.079 4.320 0.000 0.000 0.218 257 A C 2.540 179.892 177.584 -0.387 0.000 1.175 257 A CA 2.561 54.251 52.037 -0.579 0.000 0.628 257 A CB -1.060 17.897 19.000 -0.072 0.000 0.814 257 A HN 0.670 nan 8.150 nan 0.000 0.444 258 T N -2.584 111.827 114.554 -0.239 0.000 2.759 258 T HA -0.182 4.168 4.350 0.000 0.000 0.269 258 T C 1.598 176.213 174.700 -0.142 0.000 1.042 258 T CA 1.583 63.656 62.100 -0.044 0.000 1.140 258 T CB -0.653 68.267 68.868 0.087 0.000 0.864 258 T HN 0.208 nan 8.240 nan 0.000 0.455 259 F N 1.193 121.007 119.950 -0.226 0.000 2.043 259 F HA 0.095 4.622 4.527 -0.001 0.000 0.297 259 F C 2.211 177.852 175.800 -0.265 0.000 1.121 259 F CA 0.041 57.904 58.000 -0.229 0.000 1.199 259 F CB -1.784 37.125 39.000 -0.152 0.000 0.968 259 F HN 0.161 nan 8.300 nan 0.000 0.478 260 F N 0.767 120.489 119.950 -0.379 0.000 2.091 260 F HA -0.214 4.314 4.527 0.000 0.000 0.299 260 F C 2.447 177.941 175.800 -0.509 0.000 1.103 260 F CA 1.747 59.365 58.000 -0.637 0.000 1.228 260 F CB -0.727 37.447 39.000 -1.378 0.000 0.984 260 F HN -0.043 nan 8.300 nan 0.000 0.477 261 A N -0.016 122.616 122.820 -0.314 0.000 1.958 261 A HA -0.286 4.034 4.320 0.000 0.000 0.221 261 A C 2.081 179.671 177.584 0.010 0.000 1.178 261 A CA 2.163 54.174 52.037 -0.044 0.000 0.642 261 A CB -0.759 18.403 19.000 0.270 0.000 0.816 261 A HN 0.536 nan 8.150 nan 0.000 0.453 262 K N -1.300 119.023 120.400 -0.129 0.000 2.487 262 K HA 0.212 4.533 4.320 0.000 0.000 0.192 262 K C 0.995 177.512 176.600 -0.139 0.000 1.027 262 K CA 0.650 56.849 56.287 -0.147 0.000 1.054 262 K CB 0.029 32.357 32.500 -0.287 0.000 0.824 262 K HN 0.533 nan 8.250 nan 0.000 0.510 263 M N 0.183 119.654 119.600 -0.214 0.000 2.306 263 M HA 0.130 4.610 4.480 0.000 0.000 0.292 263 M C 1.142 177.305 176.300 -0.229 0.000 1.018 263 M CA -0.019 55.139 55.300 -0.237 0.000 1.007 263 M CB 0.438 32.815 32.600 -0.372 0.000 1.510 263 M HN 0.058 nan 8.290 nan 0.000 0.537 264 L N 0.829 121.924 121.223 -0.212 0.000 2.064 264 L HA -0.257 4.083 4.340 0.000 0.000 0.216 264 L C 0.559 177.396 176.870 -0.055 0.000 1.077 264 L CA 1.751 56.508 54.840 -0.138 0.000 0.766 264 L CB -0.571 41.503 42.059 0.026 0.000 0.890 264 L HN 0.354 nan 8.230 nan 0.000 0.435 265 D N -1.622 118.769 120.400 -0.014 0.000 2.538 265 D HA 0.076 4.717 4.640 0.000 0.000 0.234 265 D C 0.255 176.548 176.300 -0.011 0.000 1.191 265 D CA 0.347 54.344 54.000 -0.004 0.000 0.828 265 D CB -0.200 40.606 40.800 0.011 0.000 0.981 265 D HN 0.188 nan 8.370 nan 0.000 0.490 266 H N 0.172 119.162 119.070 -0.134 0.000 2.600 266 H HA 0.170 4.726 4.556 0.000 0.000 0.357 266 H C 0.553 175.766 175.328 -0.190 0.000 1.106 266 H CA -0.307 55.650 56.048 -0.151 0.000 1.193 266 H CB 1.550 31.226 29.762 -0.142 0.000 1.594 266 H HN -0.178 nan 8.280 nan 0.000 0.526 267 E N 2.746 122.806 120.200 -0.233 0.000 2.273 267 E HA -0.195 4.155 4.350 0.000 0.000 0.198 267 E C 0.930 177.464 176.600 -0.110 0.000 1.002 267 E CA 1.154 57.453 56.400 -0.168 0.000 0.828 267 E CB 0.011 29.555 29.700 -0.260 0.000 0.747 267 E HN 0.535 nan 8.360 nan 0.000 0.491 268 Y N 0.673 120.937 120.300 -0.059 0.000 2.069 268 Y HA -0.303 4.247 4.550 0.000 0.000 0.278 268 Y C 2.797 178.186 175.900 -0.852 0.000 1.175 268 Y CA 1.831 59.562 58.100 -0.614 0.000 1.134 268 Y CB -1.104 36.703 38.460 -1.090 0.000 0.965 268 Y HN 0.208 nan 8.280 nan 0.000 0.498 269 T N -3.544 110.722 114.554 -0.479 0.000 3.077 269 T HA -0.136 4.214 4.350 0.000 0.000 0.269 269 T C 1.573 176.344 174.700 0.117 0.000 1.146 269 T CA 1.446 63.413 62.100 -0.222 0.000 1.091 269 T CB -0.797 67.762 68.868 -0.516 0.000 0.892 269 T HN 0.499 nan 8.240 nan 0.000 0.533 270 T N -1.898 112.694 114.554 0.063 0.000 3.037 270 T HA 0.271 4.621 4.350 0.000 0.000 0.251 270 T C 0.705 175.504 174.700 0.164 0.000 1.079 270 T CA -0.372 61.798 62.100 0.116 0.000 1.067 270 T CB -0.143 68.753 68.868 0.046 0.000 0.948 270 T HN 0.350 nan 8.240 nan 0.000 0.496 271 K N 1.719 122.235 120.400 0.192 0.000 2.326 271 K HA 0.193 4.513 4.320 0.000 0.000 0.275 271 K C 0.977 177.769 176.600 0.320 0.000 1.018 271 K CA -0.503 55.928 56.287 0.239 0.000 0.962 271 K CB 0.873 33.529 32.500 0.261 0.000 0.953 271 K HN 0.116 nan 8.250 nan 0.000 0.475 272 E N 1.971 122.319 120.200 0.246 0.000 1.998 272 E HA -0.196 4.154 4.350 0.000 0.000 0.196 272 E C 1.927 178.689 176.600 0.270 0.000 1.003 272 E CA 1.502 58.041 56.400 0.232 0.000 0.829 272 E CB -0.316 29.484 29.700 0.168 0.000 0.777 272 E HN 0.485 nan 8.360 nan 0.000 0.460 273 I N 1.056 121.776 120.570 0.250 0.000 2.181 273 I HA -0.301 3.869 4.170 0.000 0.000 0.247 273 I C 2.384 178.671 176.117 0.283 0.000 1.081 273 I CA 1.304 62.749 61.300 0.241 0.000 1.340 273 I CB -0.649 37.495 38.000 0.241 0.000 1.036 273 I HN 0.052 nan 8.210 nan 0.000 0.417 274 F N 1.514 121.611 119.950 0.245 0.000 2.069 274 F HA -0.243 4.285 4.527 0.002 0.000 0.298 274 F C 2.705 178.713 175.800 0.348 0.000 1.113 274 F CA 1.791 59.955 58.000 0.274 0.000 1.214 274 F CB -0.307 38.870 39.000 0.296 0.000 0.978 274 F HN -0.108 nan 8.300 nan 0.000 0.474 275 R N 0.294 121.073 120.500 0.465 0.000 2.092 275 R HA -0.095 4.245 4.340 0.000 0.000 0.231 275 R C 2.527 179.046 176.300 0.366 0.000 1.119 275 R CA 1.712 58.098 56.100 0.477 0.000 0.970 275 R CB -0.812 29.781 30.300 0.488 0.000 0.864 275 R HN 0.305 nan 8.270 nan 0.000 0.440 276 K N 1.604 122.163 120.400 0.266 0.000 1.991 276 K HA -0.176 4.144 4.320 0.000 0.000 0.212 276 K C 1.731 178.434 176.600 0.172 0.000 1.049 276 K CA 1.911 58.325 56.287 0.211 0.000 0.932 276 K CB -1.104 31.491 32.500 0.159 0.000 0.717 276 K HN 0.189 nan 8.250 nan 0.000 0.441 277 N N -0.344 118.419 118.700 0.106 0.000 2.069 277 N HA -0.107 4.633 4.740 0.000 0.000 0.191 277 N C 1.675 177.179 175.510 -0.010 0.000 1.031 277 N CA 1.659 54.724 53.050 0.024 0.000 0.852 277 N CB -0.547 37.929 38.487 -0.019 0.000 1.018 277 N HN 0.530 nan 8.380 nan 0.000 0.423 278 F N 1.218 121.088 119.950 -0.134 0.000 2.069 278 F HA -0.206 4.322 4.527 0.002 0.000 0.298 278 F C 2.283 178.103 175.800 0.034 0.000 1.113 278 F CA 1.236 59.159 58.000 -0.128 0.000 1.214 278 F CB -0.840 38.047 39.000 -0.188 0.000 0.978 278 F HN -0.037 nan 8.300 nan 0.000 0.474 279 F N 1.486 121.261 119.950 -0.292 0.000 2.126 279 F HA -0.193 4.334 4.527 -0.001 0.000 0.299 279 F C 2.597 178.278 175.800 -0.199 0.000 1.096 279 F CA 2.388 60.233 58.000 -0.260 0.000 1.255 279 F CB -0.677 38.392 39.000 0.115 0.000 0.997 279 F HN 0.062 nan 8.300 nan 0.000 0.479 280 K N 0.125 120.475 120.400 -0.083 0.000 2.002 280 K HA -0.211 4.109 4.320 0.000 0.000 0.209 280 K C 1.843 178.306 176.600 -0.229 0.000 1.048 280 K CA 2.066 58.284 56.287 -0.115 0.000 0.930 280 K CB -0.453 32.044 32.500 -0.005 0.000 0.714 280 K HN 0.183 nan 8.250 nan 0.000 0.438 281 D N -0.195 120.078 120.400 -0.213 0.000 2.178 281 D HA -0.181 4.459 4.640 0.000 0.000 0.201 281 D C 1.568 177.740 176.300 -0.213 0.000 0.980 281 D CA 0.715 54.606 54.000 -0.183 0.000 0.842 281 D CB -0.238 40.481 40.800 -0.135 0.000 0.948 281 D HN 0.402 nan 8.370 nan 0.000 0.472 282 W N 2.607 123.510 121.300 -0.662 0.000 2.333 282 W HA -0.104 4.555 4.660 -0.001 0.000 0.316 282 W C 2.258 178.435 176.519 -0.570 0.000 1.215 282 W CA 1.004 57.920 57.345 -0.715 0.000 1.278 282 W CB -0.620 28.152 29.460 -1.147 0.000 1.154 282 W HN -0.140 nan 8.180 nan 0.000 0.486 283 R N 0.262 120.405 120.500 -0.594 0.000 2.113 283 R HA -0.222 4.118 4.340 0.000 0.000 0.244 283 R C 2.233 178.324 176.300 -0.348 0.000 1.142 283 R CA 2.225 57.974 56.100 -0.585 0.000 0.953 283 R CB -0.556 29.446 30.300 -0.496 0.000 0.860 283 R HN 0.204 nan 8.270 nan 0.000 0.438 284 K N 0.187 120.441 120.400 -0.243 0.000 2.218 284 K HA -0.146 4.174 4.320 0.000 0.000 0.205 284 K C 1.259 177.776 176.600 -0.137 0.000 1.046 284 K CA 1.073 57.265 56.287 -0.157 0.000 0.933 284 K CB 0.070 32.499 32.500 -0.117 0.000 0.728 284 K HN 0.144 nan 8.250 nan 0.000 0.454 285 E N -0.088 120.025 120.200 -0.145 0.000 2.444 285 E HA 0.111 4.461 4.350 0.000 0.000 0.191 285 E C 0.234 176.739 176.600 -0.159 0.000 1.041 285 E CA 0.246 56.581 56.400 -0.108 0.000 0.883 285 E CB 0.181 29.856 29.700 -0.042 0.000 1.024 285 E HN 0.331 nan 8.360 nan 0.000 0.470 286 M N 0.823 120.282 119.600 -0.236 0.000 2.367 286 M HA 0.167 4.647 4.480 0.000 0.000 0.339 286 M C 0.632 176.818 176.300 -0.190 0.000 1.177 286 M CA -0.417 54.719 55.300 -0.274 0.000 1.068 286 M CB 1.439 33.790 32.600 -0.415 0.000 1.602 286 M HN -0.140 nan 8.290 nan 0.000 0.457 287 T N -1.577 112.877 114.554 -0.166 0.000 2.788 287 T HA 0.209 4.559 4.350 0.000 0.000 0.287 287 T C 0.680 175.305 174.700 -0.126 0.000 1.007 287 T CA -0.539 61.489 62.100 -0.120 0.000 1.005 287 T CB 0.468 69.277 68.868 -0.098 0.000 1.012 287 T HN 0.700 nan 8.240 nan 0.000 0.530 288 N N 0.697 119.340 118.700 -0.095 0.000 2.205 288 N HA -0.062 4.678 4.740 0.000 0.000 0.186 288 N C 2.418 177.876 175.510 -0.088 0.000 1.015 288 N CA 1.511 54.510 53.050 -0.086 0.000 0.862 288 N CB -0.293 38.156 38.487 -0.063 0.000 0.986 288 N HN 0.876 nan 8.380 nan 0.000 0.429 289 E N 1.482 121.631 120.200 -0.085 0.000 2.028 289 E HA -0.166 4.184 4.350 0.000 0.000 0.191 289 E C 1.722 178.256 176.600 -0.111 0.000 0.988 289 E CA 1.347 57.699 56.400 -0.079 0.000 0.799 289 E CB -0.862 28.800 29.700 -0.063 0.000 0.755 289 E HN 0.504 nan 8.360 nan 0.000 0.447 290 E N 0.076 120.190 120.200 -0.144 0.000 2.160 290 E HA -0.174 4.176 4.350 0.000 0.000 0.195 290 E C 2.356 178.802 176.600 -0.256 0.000 0.991 290 E CA 1.288 57.561 56.400 -0.212 0.000 0.810 290 E CB -0.055 29.490 29.700 -0.258 0.000 0.742 290 E HN 0.395 nan 8.360 nan 0.000 0.466 291 K N 0.494 120.763 120.400 -0.218 0.000 2.057 291 K HA -0.112 4.208 4.320 0.000 0.000 0.207 291 K C 1.799 178.314 176.600 -0.143 0.000 1.049 291 K CA 1.058 57.225 56.287 -0.200 0.000 0.931 291 K CB -0.101 32.305 32.500 -0.156 0.000 0.714 291 K HN 0.065 nan 8.250 nan 0.000 0.440 292 N N 0.835 119.467 118.700 -0.112 0.000 2.289 292 N HA -0.090 4.650 4.740 0.000 0.000 0.184 292 N C 1.736 177.200 175.510 -0.077 0.000 1.016 292 N CA 0.999 54.005 53.050 -0.074 0.000 0.872 292 N CB -0.041 38.414 38.487 -0.054 0.000 0.973 292 N HN 0.256 nan 8.380 nan 0.000 0.433 293 I N 0.078 120.568 120.570 -0.134 0.000 2.726 293 I HA 0.049 4.219 4.170 0.000 0.000 0.243 293 I C 0.383 176.270 176.117 -0.384 0.000 1.082 293 I CA 0.238 61.436 61.300 -0.169 0.000 1.447 293 I CB -0.001 37.901 38.000 -0.164 0.000 1.250 293 I HN -0.156 nan 8.210 nan 0.000 0.453 294 I N 2.701 122.943 120.570 -0.548 0.000 2.357 294 I HA -0.035 4.135 4.170 0.000 0.000 0.300 294 I C 1.368 177.397 176.117 -0.148 0.000 1.159 294 I CA 0.129 60.959 61.300 -0.783 0.000 1.339 294 I CB 0.133 37.719 38.000 -0.690 0.000 1.458 294 I HN 0.325 nan 8.210 nan 0.000 0.577 295 T N 0.951 115.524 114.554 0.032 0.000 3.037 295 T HA 0.108 4.458 4.350 0.000 0.000 0.251 295 T C 0.454 175.170 174.700 0.026 0.000 1.079 295 T CA -0.068 62.138 62.100 0.176 0.000 1.067 295 T CB -0.293 68.645 68.868 0.117 0.000 0.948 295 T HN 0.642 nan 8.240 nan 0.000 0.496 296 N N -0.407 118.300 118.700 0.012 0.000 2.264 296 N HA 0.420 5.161 4.740 0.000 0.000 0.288 296 N C 0.161 175.533 175.510 -0.230 0.000 1.094 296 N CA -0.982 51.799 53.050 -0.449 0.000 0.817 296 N CB 1.494 39.887 38.487 -0.155 0.000 1.604 296 N HN -0.072 nan 8.380 nan 0.000 0.473 297 L N 1.849 122.756 121.223 -0.527 0.000 2.141 297 L HA 0.116 4.456 4.340 0.000 0.000 0.209 297 L C 1.482 178.496 176.870 0.239 0.000 1.094 297 L CA 1.731 56.698 54.840 0.212 0.000 0.763 297 L CB -0.773 41.491 42.059 0.342 0.000 0.908 297 L HN 0.779 nan 8.230 nan 0.000 0.437 298 S N -0.546 115.212 115.700 0.097 0.000 2.419 298 S HA -0.157 4.314 4.470 0.000 0.000 0.233 298 S C 1.782 176.407 174.600 0.042 0.000 1.016 298 S CA 1.176 59.432 58.200 0.093 0.000 0.974 298 S CB -0.279 62.946 63.200 0.040 0.000 0.786 298 S HN 0.474 nan 8.310 nan 0.000 0.492 299 K N 0.101 120.491 120.400 -0.017 0.000 2.444 299 K HA 0.159 4.479 4.320 0.000 0.000 0.193 299 K C 0.102 176.601 176.600 -0.168 0.000 1.024 299 K CA -0.095 56.049 56.287 -0.237 0.000 1.077 299 K CB 0.007 32.095 32.500 -0.686 0.000 0.833 299 K HN 0.320 nan 8.250 nan 0.000 0.517 300 C N 1.174 120.551 119.300 0.129 0.000 2.520 300 C HA 0.251 4.711 4.460 0.000 0.000 0.376 300 C C 0.238 175.154 174.990 -0.123 0.000 1.268 300 C CA -0.757 58.328 59.018 0.112 0.000 2.414 300 C CB 0.512 28.473 27.740 0.368 0.000 2.521 300 C HN 0.332 nan 8.230 nan 0.000 0.618 301 D N -0.390 119.807 120.400 -0.338 0.000 2.479 301 D HA 0.400 5.041 4.640 0.000 0.000 0.246 301 D C -0.546 175.741 176.300 -0.022 0.000 1.336 301 D CA -0.439 53.492 54.000 -0.116 0.000 0.967 301 D CB 0.328 41.093 40.800 -0.060 0.000 1.275 301 D HN 0.375 nan 8.370 nan 0.000 0.577 302 F N 1.261 121.454 119.950 0.404 0.000 2.660 302 F HA 0.100 4.627 4.527 -0.000 0.000 0.302 302 F C 2.382 178.371 175.800 0.315 0.000 1.103 302 F CA 0.019 58.273 58.000 0.424 0.000 1.340 302 F CB -0.026 39.229 39.000 0.425 0.000 1.048 302 F HN 0.320 nan 8.300 nan 0.000 0.551 303 T N -2.521 112.259 114.554 0.377 0.000 2.759 303 T HA -0.252 4.099 4.350 0.000 0.000 0.269 303 T C 1.823 176.673 174.700 0.250 0.000 1.042 303 T CA 1.337 63.600 62.100 0.273 0.000 1.140 303 T CB -0.177 68.800 68.868 0.181 0.000 0.864 303 T HN 0.321 nan 8.240 nan 0.000 0.455 304 Q N 0.351 120.310 119.800 0.266 0.000 2.083 304 Q HA 0.103 4.443 4.340 0.000 0.000 0.198 304 Q C 2.532 178.636 176.000 0.173 0.000 0.969 304 Q CA 1.193 57.116 55.803 0.199 0.000 0.838 304 Q CB -0.257 28.595 28.738 0.190 0.000 0.900 304 Q HN 0.599 nan 8.270 nan 0.000 0.436 305 M N 0.059 119.809 119.600 0.251 0.000 2.086 305 M HA -0.181 4.299 4.480 0.000 0.000 0.261 305 M C 2.526 178.980 176.300 0.256 0.000 1.067 305 M CA 1.594 57.021 55.300 0.212 0.000 1.116 305 M CB -0.455 32.426 32.600 0.469 0.000 1.348 305 M HN 0.110 nan 8.290 nan 0.000 0.407 306 S N 0.180 116.123 115.700 0.404 0.000 2.359 306 S HA -0.239 4.231 4.470 0.000 0.000 0.224 306 S C 1.898 176.663 174.600 0.275 0.000 1.035 306 S CA 1.691 60.125 58.200 0.390 0.000 1.018 306 S CB -0.309 63.072 63.200 0.303 0.000 0.876 306 S HN 0.514 nan 8.310 nan 0.000 0.448 307 Q N -1.009 118.916 119.800 0.208 0.000 2.077 307 Q HA -0.184 4.157 4.340 0.000 0.000 0.206 307 Q C 1.979 178.074 176.000 0.157 0.000 0.989 307 Q CA 2.045 57.943 55.803 0.158 0.000 0.853 307 Q CB -0.448 28.372 28.738 0.136 0.000 0.907 307 Q HN 0.779 nan 8.270 nan 0.000 0.418 308 Y N 0.816 121.082 120.300 -0.056 0.000 2.014 308 Y HA -0.313 4.237 4.550 -0.000 0.000 0.270 308 Y C 1.860 177.700 175.900 -0.099 0.000 1.145 308 Y CA 1.711 59.709 58.100 -0.171 0.000 1.106 308 Y CB -0.896 37.290 38.460 -0.456 0.000 0.968 308 Y HN 0.040 nan 8.280 nan 0.000 0.484 309 F N 0.749 120.696 119.950 -0.006 0.000 2.147 309 F HA -0.264 4.263 4.527 0.000 0.000 0.301 309 F C 2.391 178.126 175.800 -0.109 0.000 1.084 309 F CA 2.081 59.983 58.000 -0.164 0.000 1.268 309 F CB -0.894 38.105 39.000 -0.002 0.000 1.009 309 F HN 0.087 nan 8.300 nan 0.000 0.486 310 K N -0.191 120.298 120.400 0.148 0.000 2.057 310 K HA -0.068 4.253 4.320 0.000 0.000 0.206 310 K C 2.390 179.012 176.600 0.036 0.000 1.050 310 K CA 1.087 57.426 56.287 0.088 0.000 0.935 310 K CB -0.504 32.053 32.500 0.096 0.000 0.715 310 K HN 0.228 nan 8.250 nan 0.000 0.439 311 A N 1.615 124.448 122.820 0.023 0.000 1.877 311 A HA -0.218 4.103 4.320 0.000 0.000 0.216 311 A C 2.110 179.668 177.584 -0.043 0.000 1.186 311 A CA 1.357 53.400 52.037 0.011 0.000 0.620 311 A CB -0.416 18.619 19.000 0.059 0.000 0.822 311 A HN 0.207 nan 8.150 nan 0.000 0.443 312 Q N -0.416 119.294 119.800 -0.151 0.000 2.112 312 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 312 Q C 2.181 178.146 176.000 -0.058 0.000 0.987 312 Q CA 2.134 57.841 55.803 -0.160 0.000 0.858 312 Q CB -1.191 27.382 28.738 -0.275 0.000 0.905 312 Q HN 0.682 nan 8.270 nan 0.000 0.420 313 T N 1.021 115.560 114.554 -0.026 0.000 2.737 313 T HA -0.152 4.198 4.350 0.000 0.000 0.265 313 T C 2.124 176.823 174.700 -0.001 0.000 1.038 313 T CA 1.961 64.058 62.100 -0.005 0.000 1.144 313 T CB -0.259 68.615 68.868 0.010 0.000 0.866 313 T HN 0.641 nan 8.240 nan 0.000 0.434 314 E N 1.486 121.688 120.200 0.004 0.000 2.058 314 E HA -0.040 4.310 4.350 0.000 0.000 0.194 314 E C 2.399 179.003 176.600 0.006 0.000 0.997 314 E CA 1.665 58.070 56.400 0.008 0.000 0.801 314 E CB -1.252 28.457 29.700 0.014 0.000 0.746 314 E HN 0.599 nan 8.360 nan 0.000 0.450 315 A N 0.893 123.714 122.820 0.001 0.000 1.873 315 A HA -0.084 4.237 4.320 0.000 0.000 0.218 315 A C 2.745 180.331 177.584 0.003 0.000 1.193 315 A CA 3.824 55.862 52.037 0.003 0.000 0.629 315 A CB -1.123 17.875 19.000 -0.003 0.000 0.826 315 A HN 0.806 nan 8.150 nan 0.000 0.447 316 R N -1.234 119.266 120.500 -0.001 0.000 2.070 316 R HA -0.096 4.245 4.340 0.000 0.000 0.233 316 R C 2.577 178.880 176.300 0.005 0.000 1.137 316 R CA 3.045 59.146 56.100 0.002 0.000 0.945 316 R CB -1.886 28.414 30.300 -0.001 0.000 0.845 316 R HN 0.897 nan 8.270 nan 0.000 0.430 317 K N -0.601 119.801 120.400 0.004 0.000 2.286 317 K HA -0.116 4.204 4.320 0.000 0.000 0.203 317 K C 2.369 178.974 176.600 0.007 0.000 1.045 317 K CA 2.554 58.844 56.287 0.006 0.000 0.935 317 K CB -1.064 31.440 32.500 0.006 0.000 0.737 317 K HN 0.901 nan 8.250 nan 0.000 0.460 318 Q N -2.333 117.472 119.800 0.008 0.000 2.280 318 Q HA 0.667 5.007 4.340 0.000 0.000 0.244 318 Q C 1.731 177.738 176.000 0.011 0.000 0.847 318 Q CA 0.689 56.498 55.803 0.010 0.000 0.945 318 Q CB -0.586 28.159 28.738 0.011 0.000 1.115 318 Q HN 1.063 nan 8.270 nan 0.000 0.513 319 M N 1.421 121.028 119.600 0.011 0.000 2.233 319 M HA 0.427 4.908 4.480 0.000 0.000 0.307 319 M C 1.069 177.377 176.300 0.013 0.000 1.026 319 M CA 0.016 55.324 55.300 0.012 0.000 1.109 319 M CB -1.117 31.491 32.600 0.012 0.000 1.463 319 M HN 1.250 nan 8.290 nan 0.000 0.436 320 S N 1.431 117.139 115.700 0.014 0.000 2.599 320 S HA 0.355 4.825 4.470 0.000 0.000 0.303 320 S C 1.277 175.885 174.600 0.014 0.000 1.267 320 S CA 0.269 58.478 58.200 0.014 0.000 1.055 320 S CB -0.246 62.962 63.200 0.014 0.000 0.790 320 S HN 1.768 nan 8.310 nan 0.000 0.500 321 K N 2.192 122.600 120.400 0.013 0.000 2.152 321 K HA -0.028 4.292 4.320 0.000 0.000 0.206 321 K C 2.496 179.105 176.600 0.015 0.000 1.048 321 K CA 2.146 58.442 56.287 0.014 0.000 0.933 321 K CB -2.112 30.396 32.500 0.013 0.000 0.721 321 K HN 1.022 nan 8.250 nan 0.000 0.447 322 E N 0.262 120.471 120.200 0.015 0.000 2.085 322 E HA -0.180 4.170 4.350 0.000 0.000 0.194 322 E C 2.317 178.928 176.600 0.017 0.000 0.994 322 E CA 2.269 58.678 56.400 0.016 0.000 0.801 322 E CB -1.363 28.346 29.700 0.015 0.000 0.743 322 E HN 0.888 nan 8.360 nan 0.000 0.453 323 E N 1.573 121.783 120.200 0.017 0.000 2.051 323 E HA -0.232 4.118 4.350 0.000 0.000 0.192 323 E C 2.197 178.808 176.600 0.019 0.000 0.991 323 E CA 1.522 57.933 56.400 0.018 0.000 0.799 323 E CB -0.591 29.119 29.700 0.017 0.000 0.748 323 E HN 0.630 nan 8.360 nan 0.000 0.449 324 K N -0.569 119.842 120.400 0.018 0.000 2.020 324 K HA -0.107 4.213 4.320 0.000 0.000 0.212 324 K C 2.373 178.986 176.600 0.021 0.000 1.050 324 K CA 1.517 57.815 56.287 0.018 0.000 0.929 324 K CB -0.463 32.047 32.500 0.016 0.000 0.714 324 K HN 0.327 nan 8.250 nan 0.000 0.443 325 L N 1.869 123.105 121.223 0.021 0.000 2.083 325 L HA -0.213 4.127 4.340 0.000 0.000 0.209 325 L C 2.629 179.515 176.870 0.026 0.000 1.083 325 L CA 2.439 57.293 54.840 0.023 0.000 0.752 325 L CB -0.601 41.471 42.059 0.021 0.000 0.899 325 L HN 0.145 nan 8.230 nan 0.000 0.433 326 K N 0.415 120.830 120.400 0.025 0.000 2.097 326 K HA -0.119 4.201 4.320 0.000 0.000 0.206 326 K C 1.885 178.505 176.600 0.032 0.000 1.049 326 K CA 1.998 58.301 56.287 0.028 0.000 0.933 326 K CB -1.420 31.095 32.500 0.025 0.000 0.717 326 K HN 0.783 nan 8.250 nan 0.000 0.442 327 I N -2.591 117.998 120.570 0.031 0.000 2.584 327 I HA 0.060 4.230 4.170 0.000 0.000 0.255 327 I C 2.438 178.579 176.117 0.040 0.000 1.145 327 I CA 1.452 62.772 61.300 0.035 0.000 1.462 327 I CB 0.056 38.073 38.000 0.029 0.000 1.102 327 I HN 0.196 nan 8.210 nan 0.000 0.433 328 K N 1.518 121.940 120.400 0.037 0.000 2.148 328 K HA -0.155 4.165 4.320 0.000 0.000 0.204 328 K C 1.909 178.539 176.600 0.051 0.000 1.050 328 K CA 1.530 57.842 56.287 0.042 0.000 0.942 328 K CB 0.003 32.525 32.500 0.036 0.000 0.724 328 K HN 0.494 nan 8.250 nan 0.000 0.446 329 E N 0.460 120.687 120.200 0.046 0.000 2.028 329 E HA -0.225 4.125 4.350 0.000 0.000 0.191 329 E C 1.957 178.593 176.600 0.060 0.000 0.988 329 E CA 1.244 57.673 56.400 0.049 0.000 0.799 329 E CB -0.022 29.703 29.700 0.040 0.000 0.755 329 E HN 0.339 nan 8.360 nan 0.000 0.447 330 E N 0.831 121.066 120.200 0.058 0.000 2.114 330 E HA -0.233 4.117 4.350 0.000 0.000 0.199 330 E C 1.832 178.486 176.600 0.090 0.000 1.008 330 E CA 1.475 57.916 56.400 0.069 0.000 0.810 330 E CB 0.107 29.842 29.700 0.059 0.000 0.739 330 E HN 0.116 nan 8.360 nan 0.000 0.456 331 N N -0.241 118.511 118.700 0.086 0.000 2.080 331 N HA -0.166 4.574 4.740 0.000 0.000 0.189 331 N C 1.986 177.577 175.510 0.135 0.000 1.036 331 N CA 1.815 54.930 53.050 0.109 0.000 0.846 331 N CB -0.836 37.702 38.487 0.084 0.000 1.015 331 N HN 0.420 nan 8.380 nan 0.000 0.423 332 E N 1.318 121.583 120.200 0.108 0.000 2.097 332 E HA -0.244 4.106 4.350 0.000 0.000 0.196 332 E C 2.179 178.847 176.600 0.114 0.000 1.000 332 E CA 2.446 58.912 56.400 0.111 0.000 0.804 332 E CB -1.202 28.548 29.700 0.083 0.000 0.740 332 E HN 0.634 nan 8.360 nan 0.000 0.454 333 K N 0.003 120.461 120.400 0.098 0.000 2.057 333 K HA 0.224 4.544 4.320 0.000 0.000 0.206 333 K C 2.357 179.024 176.600 0.112 0.000 1.050 333 K CA 1.405 57.744 56.287 0.086 0.000 0.935 333 K CB -0.953 31.591 32.500 0.074 0.000 0.715 333 K HN 0.346 nan 8.250 nan 0.000 0.439 334 L N 0.397 121.716 121.223 0.160 0.000 2.042 334 L HA -0.078 4.262 4.340 0.000 0.000 0.210 334 L C 2.471 179.456 176.870 0.190 0.000 1.076 334 L CA 1.999 56.986 54.840 0.244 0.000 0.749 334 L CB -0.426 41.795 42.059 0.270 0.000 0.893 334 L HN 0.492 nan 8.230 nan 0.000 0.432 335 L N -0.481 120.845 121.223 0.173 0.000 2.093 335 L HA -0.190 4.150 4.340 0.000 0.000 0.208 335 L C 2.466 179.371 176.870 0.058 0.000 1.085 335 L CA 1.960 56.840 54.840 0.066 0.000 0.755 335 L CB -0.852 41.329 42.059 0.203 0.000 0.904 335 L HN 0.346 nan 8.230 nan 0.000 0.435 336 K N -0.554 119.926 120.400 0.135 0.000 2.148 336 K HA -0.225 4.096 4.320 0.000 0.000 0.204 336 K C 2.101 178.727 176.600 0.043 0.000 1.050 336 K CA 1.713 58.085 56.287 0.141 0.000 0.942 336 K CB -0.083 32.450 32.500 0.055 0.000 0.724 336 K HN 0.593 nan 8.250 nan 0.000 0.446 337 E N -1.254 118.907 120.200 -0.066 0.000 2.190 337 E HA -0.087 4.264 4.350 0.000 0.000 0.191 337 E C 0.682 176.887 176.600 -0.658 0.000 0.978 337 E CA 0.657 56.864 56.400 -0.322 0.000 0.839 337 E CB 0.294 29.803 29.700 -0.318 0.000 0.787 337 E HN 0.366 nan 8.360 nan 0.000 0.473 338 Y N -2.107 118.043 120.300 -0.249 0.000 2.432 338 Y HA 0.305 4.856 4.550 0.000 0.000 0.252 338 Y C 1.835 177.191 175.900 -0.907 0.000 1.097 338 Y CA 0.223 58.052 58.100 -0.451 0.000 1.250 338 Y CB 0.896 39.130 38.460 -0.377 0.000 1.245 338 Y HN 0.047 nan 8.280 nan 0.000 0.522 339 G N -0.503 107.681 108.800 -1.026 0.000 2.848 339 G HA2 0.073 4.033 3.960 0.000 0.000 0.208 339 G HA3 0.073 4.033 3.960 0.000 0.000 0.208 339 G C -0.144 174.189 174.900 -0.945 0.000 1.152 339 G CA 0.412 44.839 45.100 -1.123 0.000 0.789 339 G HN 0.094 nan 8.290 nan 0.000 0.531 340 F N -0.752 119.074 119.950 -0.207 0.000 2.593 340 F HA 0.635 5.162 4.527 0.001 0.000 0.320 340 F C 0.395 176.159 175.800 -0.060 0.000 1.060 340 F CA -1.240 56.702 58.000 -0.097 0.000 0.940 340 F CB 1.776 40.727 39.000 -0.082 0.000 1.268 340 F HN 0.117 nan 8.300 nan 0.000 0.475 341 C N 0.274 119.682 119.300 0.181 0.000 3.291 341 C HA 0.860 5.320 4.460 0.000 0.000 0.316 341 C C -1.409 173.654 174.990 0.121 0.000 1.391 341 C CA -0.950 58.134 59.018 0.110 0.000 1.394 341 C CB 1.149 28.906 27.740 0.028 0.000 1.744 341 C HN 0.662 nan 8.230 nan 0.000 0.461 342 I N 2.221 122.846 120.570 0.092 0.000 2.382 342 I HA 0.546 4.716 4.170 0.000 0.000 0.285 342 I C -0.068 176.112 176.117 0.105 0.000 1.007 342 I CA -0.422 60.972 61.300 0.156 0.000 1.142 342 I CB 1.401 39.574 38.000 0.289 0.000 1.289 342 I HN 0.854 nan 8.210 nan 0.000 0.453 343 M N 5.581 125.246 119.600 0.109 0.000 2.167 343 M HA 0.357 4.837 4.480 0.000 0.000 0.333 343 M C -0.234 176.189 176.300 0.205 0.000 1.030 343 M CA 0.114 55.444 55.300 0.050 0.000 0.963 343 M CB 0.431 33.033 32.600 0.003 0.000 1.589 343 M HN 0.681 nan 8.290 nan 0.000 0.431 344 D N 2.014 122.598 120.400 0.306 0.000 3.685 344 D HA -0.287 4.353 4.640 0.000 0.000 0.152 344 D C -0.108 176.291 176.300 0.165 0.000 0.966 344 D CA 1.739 55.916 54.000 0.295 0.000 1.085 344 D CB -0.390 40.554 40.800 0.239 0.000 0.521 344 D HN 0.814 nan 8.370 nan 0.000 0.543 345 N N 1.397 120.137 118.700 0.066 0.000 2.276 345 N HA 0.018 4.758 4.740 0.000 0.000 0.212 345 N C -0.253 175.033 175.510 -0.374 0.000 1.127 345 N CA 0.449 53.398 53.050 -0.169 0.000 0.834 345 N CB 0.136 38.477 38.487 -0.244 0.000 1.014 345 N HN 0.393 nan 8.380 nan 0.000 0.491 346 H N -0.008 119.093 119.070 0.051 0.000 2.930 346 H HA 0.182 4.738 4.556 0.000 0.000 0.371 346 H C -0.558 174.810 175.328 0.066 0.000 1.169 346 H CA -0.659 55.415 56.048 0.043 0.000 1.157 346 H CB 2.510 32.297 29.762 0.042 0.000 1.789 346 H HN -0.095 nan 8.280 nan 0.000 0.547 347 K N 2.795 123.303 120.400 0.180 0.000 2.349 347 K HA 0.098 4.418 4.320 0.000 0.000 0.289 347 K C -0.430 176.291 176.600 0.201 0.000 1.064 347 K CA -0.125 56.248 56.287 0.144 0.000 0.947 347 K CB 0.611 33.136 32.500 0.041 0.000 1.007 347 K HN 0.521 nan 8.250 nan 0.000 0.478 348 E N 2.950 123.282 120.200 0.219 0.000 2.259 348 E HA 0.253 4.603 4.350 0.000 0.000 0.257 348 E C -0.711 176.038 176.600 0.248 0.000 0.998 348 E CA -0.979 55.540 56.400 0.198 0.000 0.866 348 E CB 1.687 31.450 29.700 0.106 0.000 1.220 348 E HN 0.489 nan 8.360 nan 0.000 0.415 349 R N 0.787 121.340 120.500 0.088 0.000 2.460 349 R HA 0.414 4.754 4.340 0.000 0.000 0.303 349 R C -0.804 175.400 176.300 -0.160 0.000 0.968 349 R CA -0.330 55.659 56.100 -0.185 0.000 0.889 349 R CB 0.500 30.700 30.300 -0.166 0.000 1.123 349 R HN 0.424 nan 8.270 nan 0.000 0.455 350 I N 4.524 124.955 120.570 -0.231 0.000 2.428 350 I HA 0.270 4.440 4.170 0.000 0.000 0.289 350 I C 0.962 177.087 176.117 0.014 0.000 1.019 350 I CA -0.180 61.077 61.300 -0.071 0.000 1.351 350 I CB 1.880 39.861 38.000 -0.033 0.000 1.412 350 I HN 0.937 nan 8.210 nan 0.000 0.513 351 A N 5.718 128.551 122.820 0.021 0.000 1.832 351 A HA -0.049 4.271 4.320 0.000 0.000 0.214 351 A C 0.988 178.584 177.584 0.020 0.000 1.242 351 A CA 0.865 52.911 52.037 0.015 0.000 0.603 351 A CB -0.294 18.704 19.000 -0.002 0.000 0.902 351 A HN 0.806 nan 8.150 nan 0.000 0.455 352 N N 0.964 119.675 118.700 0.018 0.000 3.229 352 N HA 0.209 4.950 4.740 0.000 0.000 0.275 352 N C 0.132 175.647 175.510 0.008 0.000 1.225 352 N CA -0.259 52.772 53.050 -0.032 0.000 1.119 352 N CB 0.018 38.506 38.487 0.002 0.000 1.392 352 N HN 0.516 nan 8.380 nan 0.000 0.520 353 F N -0.209 119.710 119.950 -0.053 0.000 2.456 353 F HA 0.324 4.851 4.527 0.000 0.000 0.298 353 F C 0.359 176.089 175.800 -0.116 0.000 1.104 353 F CA -0.275 57.687 58.000 -0.064 0.000 1.435 353 F CB -0.053 38.927 39.000 -0.034 0.000 1.078 353 F HN -0.122 nan 8.300 nan 0.000 0.546 354 K N 2.210 122.365 120.400 -0.408 0.000 2.297 354 K HA 0.236 4.556 4.320 0.000 0.000 0.286 354 K C 0.015 176.461 176.600 -0.257 0.000 1.053 354 K CA -0.577 55.520 56.287 -0.317 0.000 0.940 354 K CB 0.984 33.243 32.500 -0.401 0.000 1.019 354 K HN 0.067 nan 8.250 nan 0.000 0.475 355 I N 3.403 123.779 120.570 -0.323 0.000 2.648 355 I HA -0.063 4.107 4.170 0.000 0.000 0.284 355 I C 0.738 176.709 176.117 -0.245 0.000 1.153 355 I CA 0.364 61.428 61.300 -0.393 0.000 1.426 355 I CB 0.415 38.072 38.000 -0.570 0.000 1.381 355 I HN 0.614 nan 8.210 nan 0.000 0.571 356 E N 7.290 127.389 120.200 -0.167 0.000 2.606 356 E HA 0.010 4.360 4.350 0.000 0.000 0.248 356 E C -2.089 174.445 176.600 -0.111 0.000 1.005 356 E CA -1.182 55.176 56.400 -0.071 0.000 0.946 356 E CB -0.027 29.727 29.700 0.089 0.000 0.928 356 E HN 0.314 nan 8.360 nan 0.000 0.494 357 P HA 0.041 nan 4.420 nan 0.000 0.269 357 P C -2.388 174.811 177.300 -0.167 0.000 1.215 357 P CA -0.996 62.029 63.100 -0.126 0.000 0.780 357 P CB 0.030 31.644 31.700 -0.143 0.000 0.898 358 P HA 0.268 nan 4.420 nan 0.000 0.275 358 P C -0.085 176.806 177.300 -0.682 0.000 1.227 358 P CA 0.339 63.317 63.100 -0.203 0.000 0.781 358 P CB 1.057 32.771 31.700 0.023 0.000 0.906 359 G N 1.467 109.852 108.800 -0.691 0.000 2.588 359 G HA2 0.476 4.436 3.960 0.000 0.000 0.281 359 G HA3 0.476 4.436 3.960 0.000 0.000 0.281 359 G C -1.787 172.866 174.900 -0.412 0.000 1.223 359 G CA -0.725 43.750 45.100 -1.042 0.000 0.871 359 G HN 0.430 nan 8.290 nan 0.000 0.492 360 L N 0.742 121.809 121.223 -0.260 0.000 2.341 360 L HA 0.481 4.821 4.340 0.000 0.000 0.278 360 L C -0.588 176.234 176.870 -0.081 0.000 1.005 360 L CA -0.740 54.064 54.840 -0.060 0.000 0.818 360 L CB 2.114 44.187 42.059 0.022 0.000 1.259 360 L HN 0.519 nan 8.230 nan 0.000 0.418 361 F N 3.770 123.632 119.950 -0.147 0.000 2.571 361 F HA 0.053 4.582 4.527 0.003 0.000 0.390 361 F C 0.558 176.241 175.800 -0.195 0.000 1.043 361 F CA 0.042 57.945 58.000 -0.160 0.000 1.164 361 F CB 0.201 39.107 39.000 -0.158 0.000 1.049 361 F HN 0.383 nan 8.300 nan 0.000 0.552 362 R N 5.335 125.407 120.500 -0.714 0.000 2.755 362 R HA 0.303 4.643 4.340 0.000 0.000 0.268 362 R C 0.387 176.417 176.300 -0.450 0.000 1.295 362 R CA -0.420 55.353 56.100 -0.545 0.000 1.379 362 R CB 0.573 30.620 30.300 -0.422 0.000 1.170 362 R HN 0.818 nan 8.270 nan 0.000 0.584 363 G N 1.992 110.639 108.800 -0.255 0.000 2.432 363 G HA2 0.135 4.095 3.960 0.000 0.000 0.257 363 G HA3 0.135 4.095 3.960 0.000 0.000 0.257 363 G C 0.079 175.206 174.900 0.377 0.000 1.238 363 G CA -0.681 44.494 45.100 0.125 0.000 0.838 363 G HN 0.376 nan 8.290 nan 0.000 0.547 364 R N 0.976 121.680 120.500 0.342 0.000 2.582 364 R HA 0.495 4.835 4.340 0.000 0.000 0.271 364 R C 1.042 177.478 176.300 0.228 0.000 1.078 364 R CA 0.549 56.785 56.100 0.227 0.000 1.127 364 R CB 0.303 30.689 30.300 0.143 0.000 1.038 364 R HN 1.150 nan 8.270 nan 0.000 0.500 365 G N 1.567 110.455 108.800 0.146 0.000 2.641 365 G HA2 -0.351 3.609 3.960 0.000 0.000 0.254 365 G HA3 -0.351 3.609 3.960 0.000 0.000 0.254 365 G C -0.218 174.781 174.900 0.165 0.000 1.315 365 G CA -0.036 45.136 45.100 0.119 0.000 0.907 365 G HN 0.791 nan 8.290 nan 0.000 0.572 366 N N 0.697 119.476 118.700 0.132 0.000 2.671 366 N HA 0.114 4.855 4.740 0.000 0.000 0.274 366 N C 0.039 175.664 175.510 0.191 0.000 1.188 366 N CA 0.043 53.186 53.050 0.155 0.000 1.065 366 N CB -0.316 38.237 38.487 0.110 0.000 1.415 366 N HN 0.634 nan 8.380 nan 0.000 0.511 367 H N 3.407 122.591 119.070 0.190 0.000 2.604 367 H HA 0.189 4.745 4.556 -0.001 0.000 0.306 367 H C -1.278 174.162 175.328 0.187 0.000 1.075 367 H CA -1.971 54.202 56.048 0.209 0.000 1.357 367 H CB 1.467 31.415 29.762 0.310 0.000 1.426 367 H HN 0.446 nan 8.280 nan 0.000 0.470 368 P HA -0.188 nan 4.420 nan 0.000 0.218 368 P C 0.090 177.506 177.300 0.193 0.000 1.149 368 P CA 1.382 64.632 63.100 0.250 0.000 0.817 368 P CB 0.267 32.063 31.700 0.160 0.000 0.785 369 K N -0.097 120.406 120.400 0.172 0.000 2.437 369 K HA 0.243 4.563 4.320 0.000 0.000 0.205 369 K C 1.130 177.612 176.600 -0.197 0.000 1.026 369 K CA -0.295 55.909 56.287 -0.138 0.000 1.153 369 K CB -0.574 31.715 32.500 -0.351 0.000 0.863 369 K HN 0.220 nan 8.250 nan 0.000 0.502 370 M N -0.186 119.460 119.600 0.078 0.000 2.251 370 M HA 0.238 4.719 4.480 0.000 0.000 0.343 370 M C 0.729 177.134 176.300 0.176 0.000 1.245 370 M CA 1.469 56.964 55.300 0.325 0.000 1.061 370 M CB 0.443 33.323 32.600 0.467 0.000 1.723 370 M HN 0.343 nan 8.290 nan 0.000 0.449 371 G N 2.594 111.439 108.800 0.075 0.000 2.232 371 G HA2 -0.190 3.771 3.960 0.000 0.000 0.226 371 G HA3 -0.190 3.771 3.960 0.000 0.000 0.226 371 G C 0.172 174.971 174.900 -0.168 0.000 0.996 371 G CA 0.095 44.941 45.100 -0.423 0.000 0.626 371 G HN 0.742 nan 8.290 nan 0.000 0.509 372 M N 0.608 120.172 119.600 -0.060 0.000 2.219 372 M HA 0.453 4.933 4.480 0.000 0.000 0.307 372 M C 0.623 176.932 176.300 0.015 0.000 1.116 372 M CA -0.232 55.035 55.300 -0.055 0.000 1.181 372 M CB 0.510 33.038 32.600 -0.120 0.000 1.410 372 M HN 0.230 nan 8.290 nan 0.000 0.454 373 L N 1.916 123.147 121.223 0.014 0.000 2.349 373 L HA 0.246 4.586 4.340 0.000 0.000 0.275 373 L C -0.470 176.431 176.870 0.052 0.000 1.115 373 L CA 0.343 55.222 54.840 0.064 0.000 0.820 373 L CB 0.515 42.619 42.059 0.075 0.000 1.135 373 L HN 0.454 nan 8.230 nan 0.000 0.445 374 K N 5.169 125.595 120.400 0.043 0.000 2.253 374 K HA 0.299 4.619 4.320 0.000 0.000 0.277 374 K C -0.227 176.395 176.600 0.036 0.000 1.053 374 K CA -0.574 55.738 56.287 0.042 0.000 0.892 374 K CB 0.787 33.292 32.500 0.009 0.000 1.102 374 K HN 0.636 nan 8.250 nan 0.000 0.469 375 R N 2.407 122.937 120.500 0.050 0.000 2.822 375 R HA 0.121 4.461 4.340 0.000 0.000 0.277 375 R C -0.233 176.088 176.300 0.035 0.000 1.102 375 R CA -0.372 55.759 56.100 0.051 0.000 1.207 375 R CB 0.537 30.863 30.300 0.043 0.000 1.139 375 R HN 0.478 nan 8.270 nan 0.000 0.557 376 R N 1.844 122.365 120.500 0.034 0.000 2.216 376 R HA 0.159 4.500 4.340 0.000 0.000 0.332 376 R C -0.192 176.098 176.300 -0.017 0.000 1.056 376 R CA -0.627 55.480 56.100 0.012 0.000 0.901 376 R CB 0.511 30.831 30.300 0.034 0.000 1.039 376 R HN 0.485 nan 8.270 nan 0.000 0.456 377 I N 5.437 125.966 120.570 -0.069 0.000 2.588 377 I HA 0.057 4.227 4.170 0.000 0.000 0.283 377 I C 0.572 176.660 176.117 -0.048 0.000 1.119 377 I CA 0.375 61.599 61.300 -0.128 0.000 1.419 377 I CB 0.644 38.377 38.000 -0.446 0.000 1.394 377 I HN 0.643 nan 8.210 nan 0.000 0.562 378 M N 7.737 127.313 119.600 -0.041 0.000 2.724 378 M HA 0.365 4.845 4.480 0.000 0.000 0.310 378 M C -1.673 174.605 176.300 -0.037 0.000 1.217 378 M CA -2.222 53.003 55.300 -0.124 0.000 0.894 378 M CB 1.023 33.550 32.600 -0.121 0.000 1.719 378 M HN 0.076 nan 8.290 nan 0.000 0.479 379 P HA -0.150 nan 4.420 nan 0.000 0.216 379 P C 0.410 177.832 177.300 0.202 0.000 1.150 379 P CA 1.460 64.556 63.100 -0.006 0.000 0.843 379 P CB 0.268 31.678 31.700 -0.484 0.000 0.787 380 E N -1.091 119.152 120.200 0.071 0.000 2.516 380 E HA -0.087 4.263 4.350 0.000 0.000 0.199 380 E C 1.006 177.694 176.600 0.145 0.000 1.069 380 E CA 0.742 57.215 56.400 0.122 0.000 0.876 380 E CB -0.710 29.038 29.700 0.080 0.000 0.843 380 E HN 0.336 nan 8.360 nan 0.000 0.530 381 D N -0.624 119.870 120.400 0.156 0.000 2.417 381 D HA 0.060 4.700 4.640 0.000 0.000 0.207 381 D C 0.135 176.578 176.300 0.238 0.000 1.075 381 D CA 0.011 54.110 54.000 0.166 0.000 0.851 381 D CB 0.810 41.679 40.800 0.115 0.000 0.976 381 D HN 0.112 nan 8.370 nan 0.000 0.505 382 I N 2.491 123.230 120.570 0.282 0.000 2.342 382 I HA 0.230 4.400 4.170 0.000 0.000 0.291 382 I C 0.533 176.808 176.117 0.263 0.000 1.010 382 I CA -0.289 61.194 61.300 0.306 0.000 1.308 382 I CB 1.169 39.412 38.000 0.406 0.000 1.400 382 I HN -0.264 nan 8.210 nan 0.000 0.488 383 I N 6.436 127.137 120.570 0.218 0.000 2.359 383 I HA 0.350 4.520 4.170 0.000 0.000 0.294 383 I C 0.033 176.247 176.117 0.161 0.000 0.987 383 I CA -0.667 60.750 61.300 0.196 0.000 1.225 383 I CB 1.966 40.119 38.000 0.255 0.000 1.366 383 I HN 0.252 nan 8.210 nan 0.000 0.466 384 I N 5.149 125.710 120.570 -0.015 0.000 2.377 384 I HA 0.258 4.428 4.170 0.000 0.000 0.293 384 I C -0.274 175.832 176.117 -0.018 0.000 0.987 384 I CA -0.399 60.831 61.300 -0.116 0.000 1.185 384 I CB 1.456 39.108 38.000 -0.579 0.000 1.341 384 I HN 0.560 nan 8.210 nan 0.000 0.455 385 N N 5.896 124.641 118.700 0.074 0.000 2.372 385 N HA 0.685 5.426 4.740 0.000 0.000 0.285 385 N C -0.952 174.525 175.510 -0.054 0.000 1.008 385 N CA -0.246 52.742 53.050 -0.104 0.000 0.880 385 N CB 1.325 39.516 38.487 -0.493 0.000 1.239 385 N HN 0.821 nan 8.380 nan 0.000 0.484 386 C N 0.754 120.004 119.300 -0.084 0.000 3.259 386 C HA 0.722 5.183 4.460 0.000 0.000 0.344 386 C C -0.433 174.636 174.990 0.131 0.000 1.401 386 C CA -1.082 57.825 59.018 -0.185 0.000 1.219 386 C CB 0.417 27.995 27.740 -0.270 0.000 1.521 386 C HN 0.726 nan 8.230 nan 0.000 0.455 387 S N 0.598 116.211 115.700 -0.145 0.000 2.580 387 S HA 0.300 4.770 4.470 0.000 0.000 0.274 387 S C 0.642 175.183 174.600 -0.098 0.000 1.329 387 S CA -0.418 57.830 58.200 0.079 0.000 1.036 387 S CB 0.669 63.867 63.200 -0.002 0.000 0.919 387 S HN 0.870 nan 8.310 nan 0.000 0.515 388 K N 0.807 121.024 120.400 -0.306 0.000 2.362 388 K HA -0.151 4.169 4.320 0.000 0.000 0.202 388 K C 0.367 176.835 176.600 -0.220 0.000 1.045 388 K CA 1.664 57.593 56.287 -0.595 0.000 0.936 388 K CB -0.362 31.909 32.500 -0.382 0.000 0.747 388 K HN 0.835 nan 8.250 nan 0.000 0.467 389 D N -0.837 119.529 120.400 -0.057 0.000 2.368 389 D HA 0.121 4.761 4.640 0.000 0.000 0.218 389 D C -0.003 176.367 176.300 0.117 0.000 1.112 389 D CA -0.309 53.727 54.000 0.060 0.000 0.834 389 D CB 0.280 41.173 40.800 0.155 0.000 0.953 389 D HN 0.029 nan 8.370 nan 0.000 0.505 390 A N 0.438 123.251 122.820 -0.012 0.000 2.295 390 A HA 0.424 4.744 4.320 0.000 0.000 0.318 390 A C 0.121 177.699 177.584 -0.010 0.000 1.134 390 A CA -0.857 51.147 52.037 -0.055 0.000 0.827 390 A CB 0.806 19.592 19.000 -0.357 0.000 1.136 390 A HN 0.077 nan 8.150 nan 0.000 0.493 391 K N 2.059 122.466 120.400 0.011 0.000 2.363 391 K HA 0.296 4.616 4.320 0.000 0.000 0.289 391 K C -0.711 175.878 176.600 -0.018 0.000 1.063 391 K CA -0.194 56.106 56.287 0.020 0.000 0.967 391 K CB -0.024 32.497 32.500 0.035 0.000 0.987 391 K HN 0.443 nan 8.250 nan 0.000 0.473 392 V N 8.311 128.240 119.914 0.025 0.000 2.485 392 V HA 0.048 4.168 4.120 0.000 0.000 0.287 392 V C -1.569 174.594 176.094 0.115 0.000 1.022 392 V CA -1.269 61.056 62.300 0.041 0.000 1.067 392 V CB 0.198 32.095 31.823 0.124 0.000 0.967 392 V HN 0.847 nan 8.190 nan 0.000 0.479 393 P HA 0.046 nan 4.420 nan 0.000 0.264 393 P C -0.180 177.445 177.300 0.541 0.000 1.183 393 P CA 0.029 63.296 63.100 0.278 0.000 0.763 393 P CB 0.503 32.357 31.700 0.257 0.000 0.807 394 S N 3.998 119.913 115.700 0.358 0.000 2.489 394 S HA 0.385 4.855 4.470 0.000 0.000 0.277 394 S C -1.886 172.736 174.600 0.037 0.000 1.230 394 S CA -1.349 56.968 58.200 0.195 0.000 1.053 394 S CB 0.028 63.285 63.200 0.095 0.000 0.955 394 S HN 0.368 nan 8.310 nan 0.000 0.488 395 P HA 0.241 nan 4.420 nan 0.000 0.271 395 P C -2.635 174.426 177.300 -0.399 0.000 1.238 395 P CA -1.182 61.288 63.100 -1.051 0.000 0.794 395 P CB -1.014 29.858 31.700 -1.379 0.000 0.959 396 P HA 0.145 nan 4.420 nan 0.000 0.268 396 P C -2.293 174.961 177.300 -0.076 0.000 1.208 396 P CA -0.727 62.287 63.100 -0.143 0.000 0.777 396 P CB -1.240 30.331 31.700 -0.216 0.000 0.875 397 P HA 0.045 nan 4.420 nan 0.000 0.258 397 P C 0.747 177.990 177.300 -0.094 0.000 1.187 397 P CA 1.557 64.625 63.100 -0.055 0.000 0.767 397 P CB -0.274 31.408 31.700 -0.030 0.000 0.770 398 G N 1.333 110.041 108.800 -0.152 0.000 2.130 398 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 398 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 398 G C -0.149 174.465 174.900 -0.476 0.000 0.999 398 G CA -0.369 44.568 45.100 -0.271 0.000 0.686 398 G HN 0.644 nan 8.290 nan 0.000 0.515 399 H N -0.946 117.995 119.070 -0.214 0.000 2.941 399 H HA 0.797 5.353 4.556 -0.000 0.000 0.344 399 H C -0.083 175.057 175.328 -0.312 0.000 1.235 399 H CA -0.726 55.163 56.048 -0.266 0.000 1.149 399 H CB 1.650 31.197 29.762 -0.360 0.000 1.885 399 H HN 0.162 nan 8.280 nan 0.000 0.558 400 K N 0.388 120.714 120.400 -0.122 0.000 2.482 400 K HA 0.246 4.566 4.320 0.000 0.000 0.257 400 K C -1.259 175.268 176.600 -0.121 0.000 0.969 400 K CA -0.773 55.403 56.287 -0.184 0.000 0.842 400 K CB 2.274 34.743 32.500 -0.051 0.000 1.359 400 K HN 0.380 nan 8.250 nan 0.000 0.441 401 W N 1.349 122.691 121.300 0.070 0.000 2.213 401 W HA 0.276 4.936 4.660 -0.001 0.000 0.356 401 W C 1.574 178.140 176.519 0.080 0.000 1.273 401 W CA -0.397 56.999 57.345 0.086 0.000 1.391 401 W CB 0.609 30.130 29.460 0.102 0.000 1.187 401 W HN 0.638 nan 8.180 nan 0.000 0.649 402 K N 0.165 120.794 120.400 0.381 0.000 2.167 402 K HA -0.065 4.255 4.320 0.000 0.000 0.203 402 K C -0.006 176.717 176.600 0.206 0.000 1.052 402 K CA 1.297 57.725 56.287 0.235 0.000 0.956 402 K CB 0.262 32.884 32.500 0.202 0.000 0.735 402 K HN 0.524 nan 8.250 nan 0.000 0.451 403 E N -0.576 119.761 120.200 0.230 0.000 2.472 403 E HA 0.090 4.440 4.350 0.000 0.000 0.290 403 E C -1.854 174.811 176.600 0.107 0.000 1.059 403 E CA -0.732 55.764 56.400 0.159 0.000 0.861 403 E CB 1.371 31.148 29.700 0.128 0.000 1.213 403 E HN -0.082 nan 8.360 nan 0.000 0.425 404 V N 3.828 123.772 119.914 0.051 0.000 2.334 404 V HA 0.559 4.679 4.120 0.000 0.000 0.281 404 V C 0.078 176.030 176.094 -0.237 0.000 1.016 404 V CA -0.618 61.629 62.300 -0.088 0.000 0.832 404 V CB 0.475 32.277 31.823 -0.035 0.000 0.999 404 V HN 0.667 nan 8.190 nan 0.000 0.439 405 R N 2.900 123.232 120.500 -0.280 0.000 2.832 405 R HA 0.672 5.012 4.340 0.000 0.000 0.271 405 R C -1.085 174.932 176.300 -0.472 0.000 0.996 405 R CA -0.748 55.157 56.100 -0.325 0.000 0.977 405 R CB 1.729 31.997 30.300 -0.052 0.000 1.168 405 R HN 0.690 nan 8.270 nan 0.000 0.482 406 H N 1.217 120.315 119.070 0.046 0.000 2.887 406 H HA 0.291 4.848 4.556 0.001 0.000 0.300 406 H C -1.290 174.065 175.328 0.045 0.000 1.038 406 H CA -0.739 55.364 56.048 0.092 0.000 1.352 406 H CB 1.444 31.261 29.762 0.091 0.000 1.473 406 H HN 0.602 nan 8.280 nan 0.000 0.503 407 D N 2.726 123.191 120.400 0.109 0.000 2.542 407 D HA 0.023 4.663 4.640 0.000 0.000 0.252 407 D C 0.557 176.702 176.300 -0.259 0.000 1.222 407 D CA -0.515 53.435 54.000 -0.083 0.000 0.895 407 D CB 0.926 41.650 40.800 -0.126 0.000 1.207 407 D HN 0.525 nan 8.370 nan 0.000 0.558 408 N N 2.832 121.115 118.700 -0.694 0.000 2.270 408 N HA -0.040 4.700 4.740 0.000 0.000 0.198 408 N C 0.535 175.495 175.510 -0.916 0.000 1.117 408 N CA -0.104 51.987 53.050 -1.599 0.000 0.845 408 N CB 0.345 37.652 38.487 -1.966 0.000 0.980 408 N HN 0.186 nan 8.380 nan 0.000 0.486 409 K N 0.381 120.498 120.400 -0.471 0.000 2.361 409 K HA 0.118 4.438 4.320 0.000 0.000 0.196 409 K C 0.991 177.473 176.600 -0.197 0.000 1.039 409 K CA 0.192 56.308 56.287 -0.285 0.000 1.001 409 K CB 0.192 32.589 32.500 -0.170 0.000 0.795 409 K HN 0.304 nan 8.250 nan 0.000 0.495 410 V N -0.934 118.860 119.914 -0.200 0.000 2.850 410 V HA 0.389 4.509 4.120 0.000 0.000 0.315 410 V C 1.152 177.222 176.094 -0.041 0.000 1.064 410 V CA -0.554 61.665 62.300 -0.135 0.000 0.979 410 V CB 1.533 33.194 31.823 -0.270 0.000 1.039 410 V HN 0.163 nan 8.190 nan 0.000 0.452 411 T N -1.436 113.127 114.554 0.016 0.000 3.060 411 T HA 0.145 4.495 4.350 0.000 0.000 0.249 411 T C 0.495 175.240 174.700 0.076 0.000 1.079 411 T CA -0.067 62.090 62.100 0.095 0.000 1.013 411 T CB -0.152 68.762 68.868 0.076 0.000 0.975 411 T HN 0.913 nan 8.240 nan 0.000 0.518 412 W N 1.354 122.641 121.300 -0.021 0.000 2.313 412 W HA 0.543 5.204 4.660 0.001 0.000 0.328 412 W C -0.252 176.250 176.519 -0.028 0.000 1.197 412 W CA -1.338 55.979 57.345 -0.047 0.000 1.235 412 W CB 0.652 30.060 29.460 -0.087 0.000 1.158 412 W HN -0.034 nan 8.180 nan 0.000 0.578 413 L N 2.067 123.399 121.223 0.180 0.000 2.463 413 L HA 0.223 4.563 4.340 0.000 0.000 0.219 413 L C 0.205 177.173 176.870 0.163 0.000 1.088 413 L CA 0.171 54.942 54.840 -0.114 0.000 0.849 413 L CB -0.361 41.275 42.059 -0.704 0.000 1.012 413 L HN 0.195 nan 8.230 nan 0.000 0.468 414 V N -0.968 119.225 119.914 0.464 0.000 3.087 414 V HA 0.671 4.791 4.120 0.000 0.000 0.306 414 V C -0.782 175.527 176.094 0.358 0.000 1.187 414 V CA -0.461 62.087 62.300 0.414 0.000 0.999 414 V CB 2.291 34.221 31.823 0.178 0.000 1.049 414 V HN 0.259 nan 8.190 nan 0.000 0.431 415 S N 1.601 117.437 115.700 0.227 0.000 2.587 415 S HA 0.882 5.352 4.470 0.000 0.000 0.269 415 S C -1.853 172.872 174.600 0.208 0.000 1.154 415 S CA -0.620 57.523 58.200 -0.094 0.000 0.824 415 S CB 1.959 64.659 63.200 -0.833 0.000 1.118 415 S HN 1.813 nan 8.310 nan 0.000 0.462 416 W N -0.039 121.092 121.300 -0.281 0.000 2.989 416 W HA 0.694 5.353 4.660 -0.001 0.000 0.344 416 W C -1.155 175.234 176.519 -0.216 0.000 1.233 416 W CA -0.444 56.802 57.345 -0.166 0.000 1.187 416 W CB 0.437 29.853 29.460 -0.074 0.000 1.443 416 W HN 0.960 nan 8.180 nan 0.000 0.573 417 T N -0.305 114.230 114.554 -0.031 0.000 2.795 417 T HA 0.322 4.672 4.350 0.000 0.000 0.282 417 T C -0.447 174.239 174.700 -0.023 0.000 0.980 417 T CA -0.595 61.411 62.100 -0.157 0.000 1.012 417 T CB 1.873 70.690 68.868 -0.085 0.000 0.936 417 T HN 0.687 nan 8.240 nan 0.000 0.457 418 E N 3.357 123.474 120.200 -0.138 0.000 2.259 418 E HA 0.030 4.380 4.350 0.000 0.000 0.281 418 E C 0.675 177.276 176.600 0.002 0.000 1.037 418 E CA -0.570 55.821 56.400 -0.015 0.000 0.854 418 E CB 0.621 30.276 29.700 -0.074 0.000 1.051 418 E HN 0.803 nan 8.360 nan 0.000 0.409 419 N N 5.450 124.175 118.700 0.042 0.000 2.512 419 N HA -0.125 4.616 4.740 0.000 0.000 0.183 419 N C 1.452 176.945 175.510 -0.029 0.000 1.073 419 N CA 0.732 53.789 53.050 0.012 0.000 0.911 419 N CB -0.137 38.367 38.487 0.027 0.000 0.964 419 N HN 0.534 nan 8.380 nan 0.000 0.447 420 I N -0.437 120.109 120.570 -0.041 0.000 3.081 420 I HA 0.022 4.192 4.170 0.000 0.000 0.274 420 I C 1.220 177.235 176.117 -0.169 0.000 1.178 420 I CA 0.537 61.751 61.300 -0.144 0.000 1.460 420 I CB 0.103 37.958 38.000 -0.241 0.000 1.137 420 I HN 0.012 nan 8.210 nan 0.000 0.443 421 Q N 0.324 120.070 119.800 -0.090 0.000 2.118 421 Q HA 0.234 4.574 4.340 0.000 0.000 0.219 421 Q C 1.010 176.983 176.000 -0.045 0.000 0.794 421 Q CA 0.386 56.155 55.803 -0.056 0.000 1.035 421 Q CB 1.458 30.198 28.738 0.004 0.000 1.177 421 Q HN 0.477 nan 8.270 nan 0.000 0.478 422 G N 2.681 111.450 108.800 -0.052 0.000 2.296 422 G HA2 -0.322 3.638 3.960 0.000 0.000 0.282 422 G HA3 -0.322 3.638 3.960 0.000 0.000 0.282 422 G C 0.321 175.171 174.900 -0.084 0.000 1.014 422 G CA 0.922 45.988 45.100 -0.056 0.000 0.812 422 G HN 0.454 nan 8.290 nan 0.000 0.508 423 S N -1.191 114.443 115.700 -0.109 0.000 2.687 423 S HA 0.774 5.244 4.470 0.000 0.000 0.283 423 S C 0.290 174.706 174.600 -0.306 0.000 1.170 423 S CA -1.091 57.011 58.200 -0.162 0.000 1.008 423 S CB 2.061 65.186 63.200 -0.125 0.000 1.026 423 S HN 0.432 nan 8.310 nan 0.000 0.541 424 I N 1.635 121.956 120.570 -0.415 0.000 2.342 424 I HA 0.322 4.493 4.170 0.000 0.000 0.291 424 I C 0.088 175.565 176.117 -1.067 0.000 1.010 424 I CA -0.567 60.286 61.300 -0.744 0.000 1.308 424 I CB 0.871 38.384 38.000 -0.812 0.000 1.400 424 I HN 0.396 nan 8.210 nan 0.000 0.488 425 K N 6.817 126.407 120.400 -1.351 0.000 2.235 425 K HA 0.487 4.807 4.320 0.000 0.000 0.266 425 K C -1.160 174.511 176.600 -1.548 0.000 0.980 425 K CA -0.578 54.832 56.287 -1.462 0.000 0.849 425 K CB 1.676 32.987 32.500 -1.981 0.000 1.098 425 K HN 0.322 nan 8.250 nan 0.000 0.445 426 Y N 1.046 120.941 120.300 -0.676 0.000 2.549 426 Y HA 0.527 5.077 4.550 0.001 0.000 0.339 426 Y C 0.513 176.344 175.900 -0.115 0.000 1.053 426 Y CA -1.095 56.755 58.100 -0.416 0.000 1.105 426 Y CB 1.517 39.736 38.460 -0.402 0.000 1.258 426 Y HN 0.288 nan 8.280 nan 0.000 0.478 427 I N 3.543 124.251 120.570 0.230 0.000 2.328 427 I HA 0.344 4.514 4.170 0.000 0.000 0.287 427 I C -0.488 175.714 176.117 0.143 0.000 1.012 427 I CA -0.113 61.294 61.300 0.178 0.000 1.195 427 I CB 0.599 38.694 38.000 0.159 0.000 1.350 427 I HN 0.548 nan 8.210 nan 0.000 0.464 428 M N 5.703 125.363 119.600 0.099 0.000 2.849 428 M HA 0.563 5.044 4.480 0.000 0.000 0.299 428 M C -0.517 175.798 176.300 0.025 0.000 1.223 428 M CA -0.953 54.389 55.300 0.069 0.000 0.856 428 M CB 1.799 34.436 32.600 0.062 0.000 1.680 428 M HN 0.282 nan 8.290 nan 0.000 0.506 429 L N 0.701 121.930 121.223 0.010 0.000 2.399 429 L HA 0.311 4.651 4.340 0.000 0.000 0.266 429 L C 0.088 176.952 176.870 -0.008 0.000 1.114 429 L CA -0.647 54.189 54.840 -0.007 0.000 0.804 429 L CB 0.297 42.353 42.059 -0.006 0.000 1.146 429 L HN 0.656 nan 8.230 nan 0.000 0.451 430 N N 1.553 120.241 118.700 -0.021 0.000 2.344 430 N HA -0.003 4.737 4.740 0.000 0.000 0.236 430 N C -1.817 173.680 175.510 -0.023 0.000 1.279 430 N CA -0.635 52.398 53.050 -0.027 0.000 0.882 430 N CB 0.760 39.223 38.487 -0.039 0.000 1.110 430 N HN 0.306 nan 8.380 nan 0.000 0.436 431 P HA -0.138 nan 4.420 nan 0.000 0.218 431 P C 0.728 178.017 177.300 -0.018 0.000 1.148 431 P CA 1.213 64.288 63.100 -0.042 0.000 0.822 431 P CB 0.040 31.682 31.700 -0.097 0.000 0.784 432 S N -2.123 113.564 115.700 -0.021 0.000 2.500 432 S HA -0.038 4.432 4.470 0.000 0.000 0.239 432 S C 1.121 175.744 174.600 0.039 0.000 0.989 432 S CA 0.349 58.558 58.200 0.015 0.000 0.951 432 S CB -1.166 62.039 63.200 0.008 0.000 0.759 432 S HN -0.013 nan 8.310 nan 0.000 0.523 433 S N 2.284 118.000 115.700 0.026 0.000 2.568 433 S HA 0.169 4.639 4.470 0.000 0.000 0.282 433 S C 1.506 176.121 174.600 0.025 0.000 1.338 433 S CA -0.647 57.570 58.200 0.028 0.000 1.045 433 S CB 0.814 64.027 63.200 0.022 0.000 0.873 433 S HN 0.468 nan 8.310 nan 0.000 0.516 434 R N 2.255 122.764 120.500 0.015 0.000 2.103 434 R HA -0.123 4.217 4.340 0.000 0.000 0.242 434 R C 1.975 178.278 176.300 0.004 0.000 1.142 434 R CA 1.827 57.926 56.100 -0.001 0.000 0.960 434 R CB -0.797 29.495 30.300 -0.014 0.000 0.858 434 R HN 0.796 nan 8.270 nan 0.000 0.439 435 I N 0.789 121.374 120.570 0.024 0.000 2.226 435 I HA -0.267 3.903 4.170 0.000 0.000 0.245 435 I C 2.059 178.183 176.117 0.012 0.000 1.100 435 I CA 1.425 62.743 61.300 0.031 0.000 1.374 435 I CB -0.044 37.989 38.000 0.055 0.000 1.057 435 I HN 0.093 nan 8.210 nan 0.000 0.413 436 K N 0.589 120.994 120.400 0.008 0.000 1.975 436 K HA -0.011 4.309 4.320 0.000 0.000 0.210 436 K C 2.066 178.655 176.600 -0.018 0.000 1.041 436 K CA 1.455 57.741 56.287 -0.002 0.000 0.942 436 K CB -1.331 31.171 32.500 0.003 0.000 0.729 436 K HN 0.423 nan 8.250 nan 0.000 0.439 437 G N 1.735 110.531 108.800 -0.006 0.000 2.517 437 G HA2 -0.345 3.615 3.960 0.000 0.000 0.222 437 G HA3 -0.345 3.615 3.960 0.000 0.000 0.222 437 G C 1.551 176.306 174.900 -0.242 0.000 1.109 437 G CA 1.625 46.684 45.100 -0.069 0.000 0.746 437 G HN 0.518 nan 8.290 nan 0.000 0.576 438 E N 0.387 120.520 120.200 -0.112 0.000 2.028 438 E HA -0.106 4.244 4.350 0.000 0.000 0.191 438 E C 2.318 178.929 176.600 0.019 0.000 0.988 438 E CA 1.437 57.811 56.400 -0.044 0.000 0.799 438 E CB -0.288 29.412 29.700 -0.000 0.000 0.755 438 E HN 0.406 nan 8.360 nan 0.000 0.447 439 K N -0.161 120.224 120.400 -0.024 0.000 2.209 439 K HA -0.187 4.133 4.320 0.000 0.000 0.204 439 K C 1.455 177.982 176.600 -0.122 0.000 1.048 439 K CA 1.558 57.814 56.287 -0.051 0.000 0.940 439 K CB -0.070 32.403 32.500 -0.045 0.000 0.729 439 K HN 0.148 nan 8.250 nan 0.000 0.451 440 D N -0.511 119.808 120.400 -0.136 0.000 2.162 440 D HA -0.146 4.494 4.640 0.000 0.000 0.203 440 D C 1.493 177.647 176.300 -0.243 0.000 0.967 440 D CA 0.740 54.651 54.000 -0.148 0.000 0.840 440 D CB -0.089 40.726 40.800 0.026 0.000 0.972 440 D HN 0.361 nan 8.370 nan 0.000 0.482 441 W N 1.403 122.303 121.300 -0.667 0.000 2.381 441 W HA -0.098 4.562 4.660 0.000 0.000 0.301 441 W C 2.112 178.466 176.519 -0.276 0.000 1.205 441 W CA 1.421 58.292 57.345 -0.790 0.000 1.285 441 W CB -0.525 28.417 29.460 -0.863 0.000 1.133 441 W HN -0.022 nan 8.180 nan 0.000 0.521 442 Q N 0.804 120.316 119.800 -0.480 0.000 2.167 442 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 442 Q C 2.358 178.100 176.000 -0.430 0.000 0.970 442 Q CA 1.733 57.162 55.803 -0.623 0.000 0.855 442 Q CB -0.339 28.201 28.738 -0.330 0.000 0.911 442 Q HN 0.389 nan 8.270 nan 0.000 0.438 443 K N -0.468 119.712 120.400 -0.367 0.000 2.063 443 K HA -0.206 4.115 4.320 0.000 0.000 0.208 443 K C 1.546 177.918 176.600 -0.381 0.000 1.048 443 K CA 1.586 57.638 56.287 -0.392 0.000 0.928 443 K CB -0.103 32.084 32.500 -0.521 0.000 0.713 443 K HN 0.245 nan 8.250 nan 0.000 0.442 444 Y N 1.225 121.516 120.300 -0.015 0.000 2.337 444 Y HA -0.039 4.511 4.550 0.001 0.000 0.293 444 Y C 2.319 178.234 175.900 0.026 0.000 1.123 444 Y CA 0.587 58.773 58.100 0.143 0.000 1.201 444 Y CB -0.164 38.484 38.460 0.313 0.000 1.011 444 Y HN 0.085 nan 8.280 nan 0.000 0.545 445 E N -0.037 120.093 120.200 -0.117 0.000 2.023 445 E HA -0.174 4.176 4.350 0.000 0.000 0.196 445 E C 2.171 178.656 176.600 -0.192 0.000 1.003 445 E CA 2.029 58.281 56.400 -0.246 0.000 0.809 445 E CB -0.945 28.414 29.700 -0.570 0.000 0.755 445 E HN 0.381 nan 8.360 nan 0.000 0.449 446 T N 1.688 116.123 114.554 -0.199 0.000 2.737 446 T HA -0.186 4.164 4.350 0.000 0.000 0.269 446 T C 1.917 176.543 174.700 -0.123 0.000 1.040 446 T CA 1.705 63.707 62.100 -0.163 0.000 1.142 446 T CB -0.311 68.467 68.868 -0.151 0.000 0.861 446 T HN 0.316 nan 8.240 nan 0.000 0.456 447 A N 2.024 124.831 122.820 -0.022 0.000 1.858 447 A HA -0.145 4.175 4.320 0.000 0.000 0.216 447 A C 2.391 179.961 177.584 -0.024 0.000 1.190 447 A CA 1.598 53.703 52.037 0.114 0.000 0.617 447 A CB -0.578 18.693 19.000 0.452 0.000 0.827 447 A HN 0.461 nan 8.150 nan 0.000 0.443 448 R N -0.704 119.679 120.500 -0.195 0.000 2.127 448 R HA -0.107 4.233 4.340 0.000 0.000 0.238 448 R C 2.424 178.546 176.300 -0.298 0.000 1.134 448 R CA 1.524 57.337 56.100 -0.478 0.000 0.975 448 R CB -0.308 29.663 30.300 -0.548 0.000 0.865 448 R HN 0.492 nan 8.270 nan 0.000 0.447 449 R N 0.378 120.741 120.500 -0.228 0.000 2.075 449 R HA -0.104 4.236 4.340 0.000 0.000 0.232 449 R C 2.316 178.472 176.300 -0.240 0.000 1.126 449 R CA 1.119 57.097 56.100 -0.204 0.000 0.963 449 R CB -0.431 29.766 30.300 -0.172 0.000 0.858 449 R HN 0.143 nan 8.270 nan 0.000 0.435 450 L N 1.752 122.803 121.223 -0.288 0.000 2.083 450 L HA -0.144 4.196 4.340 0.000 0.000 0.209 450 L C 2.167 178.728 176.870 -0.515 0.000 1.083 450 L CA 1.831 56.434 54.840 -0.396 0.000 0.752 450 L CB -0.460 41.296 42.059 -0.506 0.000 0.899 450 L HN -0.021 nan 8.230 nan 0.000 0.433 451 K N -0.139 119.931 120.400 -0.551 0.000 2.113 451 K HA -0.249 4.071 4.320 0.000 0.000 0.208 451 K C 2.042 178.460 176.600 -0.304 0.000 1.047 451 K CA 1.881 57.830 56.287 -0.564 0.000 0.928 451 K CB -0.083 32.280 32.500 -0.228 0.000 0.716 451 K HN 0.436 nan 8.250 nan 0.000 0.446 452 K N -0.129 120.126 120.400 -0.241 0.000 2.103 452 K HA -0.091 4.229 4.320 0.000 0.000 0.204 452 K C 1.985 178.500 176.600 -0.142 0.000 1.052 452 K CA 1.398 57.590 56.287 -0.159 0.000 0.945 452 K CB 0.042 32.458 32.500 -0.139 0.000 0.722 452 K HN 0.451 nan 8.250 nan 0.000 0.443 453 C N -1.482 117.714 119.300 -0.173 0.000 2.884 453 C HA 0.322 4.783 4.460 0.000 0.000 0.287 453 C C 2.031 176.946 174.990 -0.125 0.000 1.310 453 C CA -0.931 58.006 59.018 -0.134 0.000 1.725 453 C CB -0.935 26.729 27.740 -0.127 0.000 2.060 453 C HN 0.071 nan 8.230 nan 0.000 0.618 454 V N 2.208 122.025 119.914 -0.161 0.000 2.295 454 V HA -0.198 3.922 4.120 0.000 0.000 0.246 454 V C 2.434 178.521 176.094 -0.012 0.000 1.049 454 V CA 2.588 64.837 62.300 -0.086 0.000 1.024 454 V CB -0.423 31.322 31.823 -0.129 0.000 0.648 454 V HN 0.534 nan 8.190 nan 0.000 0.447 455 D N -0.332 120.054 120.400 -0.023 0.000 2.133 455 D HA -0.293 4.347 4.640 0.000 0.000 0.192 455 D C 2.052 178.309 176.300 -0.072 0.000 1.001 455 D CA 2.209 56.192 54.000 -0.029 0.000 0.844 455 D CB -0.094 40.691 40.800 -0.025 0.000 0.944 455 D HN 0.535 nan 8.370 nan 0.000 0.447 456 K N 1.123 121.480 120.400 -0.070 0.000 1.987 456 K HA -0.184 4.136 4.320 0.000 0.000 0.216 456 K C 2.345 178.886 176.600 -0.099 0.000 1.051 456 K CA 1.309 57.547 56.287 -0.081 0.000 0.942 456 K CB -0.464 31.996 32.500 -0.067 0.000 0.722 456 K HN 0.066 nan 8.250 nan 0.000 0.444 457 I N 0.919 121.457 120.570 -0.052 0.000 2.145 457 I HA -0.370 3.800 4.170 0.000 0.000 0.244 457 I C 2.690 178.708 176.117 -0.164 0.000 1.075 457 I CA 1.713 63.017 61.300 0.007 0.000 1.332 457 I CB -0.371 37.719 38.000 0.150 0.000 1.033 457 I HN 0.269 nan 8.210 nan 0.000 0.410 458 R N 0.721 121.072 120.500 -0.247 0.000 2.082 458 R HA -0.176 4.164 4.340 0.000 0.000 0.234 458 R C 1.803 177.570 176.300 -0.888 0.000 1.136 458 R CA 1.976 57.641 56.100 -0.725 0.000 0.935 458 R CB -0.661 29.492 30.300 -0.245 0.000 0.842 458 R HN 0.363 nan 8.270 nan 0.000 0.430 459 N N 0.600 119.029 118.700 -0.452 0.000 2.609 459 N HA -0.088 4.652 4.740 0.000 0.000 0.190 459 N C 1.363 176.664 175.510 -0.350 0.000 1.157 459 N CA 0.658 53.480 53.050 -0.380 0.000 0.918 459 N CB 0.086 38.442 38.487 -0.219 0.000 0.978 459 N HN 0.303 nan 8.380 nan 0.000 0.448 460 Q N -0.598 118.996 119.800 -0.343 0.000 2.159 460 Q HA 0.003 4.343 4.340 0.000 0.000 0.194 460 Q C 1.651 177.551 176.000 -0.166 0.000 0.968 460 Q CA 0.713 56.408 55.803 -0.180 0.000 0.837 460 Q CB -0.323 28.384 28.738 -0.052 0.000 0.920 460 Q HN 0.632 nan 8.270 nan 0.000 0.485 461 Y N -0.055 120.169 120.300 -0.127 0.000 2.403 461 Y HA -0.039 4.511 4.550 0.001 0.000 0.291 461 Y C 2.208 177.726 175.900 -0.637 0.000 1.143 461 Y CA 1.432 59.432 58.100 -0.167 0.000 1.257 461 Y CB -1.413 37.048 38.460 0.001 0.000 0.984 461 Y HN -0.005 nan 8.280 nan 0.000 0.550 462 R N 1.220 121.207 120.500 -0.855 0.000 2.148 462 R HA 0.075 4.415 4.340 0.000 0.000 0.223 462 R C 1.997 177.746 176.300 -0.919 0.000 1.088 462 R CA 1.649 56.784 56.100 -1.609 0.000 0.985 462 R CB -1.808 27.728 30.300 -1.273 0.000 0.880 462 R HN 0.702 nan 8.270 nan 0.000 0.451 463 E N 0.870 120.783 120.200 -0.479 0.000 2.385 463 E HA -0.009 4.341 4.350 0.000 0.000 0.194 463 E C 1.536 178.062 176.600 -0.124 0.000 1.013 463 E CA 0.680 56.938 56.400 -0.238 0.000 0.866 463 E CB -0.201 29.400 29.700 -0.166 0.000 0.832 463 E HN 0.622 nan 8.360 nan 0.000 0.500 464 D N -0.766 119.559 120.400 -0.126 0.000 2.277 464 D HA -0.052 4.588 4.640 0.000 0.000 0.208 464 D C 1.231 177.629 176.300 0.163 0.000 0.962 464 D CA 0.319 54.328 54.000 0.016 0.000 0.865 464 D CB -0.190 40.636 40.800 0.044 0.000 0.939 464 D HN 0.594 nan 8.370 nan 0.000 0.510 465 W N 1.143 122.462 121.300 0.031 0.000 2.387 465 W HA -0.038 4.622 4.660 0.000 0.000 0.272 465 W C 2.169 178.696 176.519 0.014 0.000 1.224 465 W CA 1.189 58.545 57.345 0.018 0.000 1.210 465 W CB -0.922 28.523 29.460 -0.024 0.000 1.125 465 W HN 0.077 nan 8.180 nan 0.000 0.572 466 K N 0.018 120.542 120.400 0.206 0.000 2.387 466 K HA 0.231 4.552 4.320 0.000 0.000 0.198 466 K C 0.838 177.487 176.600 0.081 0.000 1.022 466 K CA 0.427 56.786 56.287 0.119 0.000 1.128 466 K CB -0.344 32.199 32.500 0.072 0.000 0.853 466 K HN -0.028 nan 8.250 nan 0.000 0.523 467 S N 0.315 116.068 115.700 0.087 0.000 2.560 467 S HA 0.333 4.803 4.470 0.000 0.000 0.276 467 S C 1.728 176.359 174.600 0.052 0.000 1.350 467 S CA 0.709 58.942 58.200 0.056 0.000 1.024 467 S CB 0.861 64.091 63.200 0.051 0.000 0.864 467 S HN 0.706 nan 8.310 nan 0.000 0.536 468 K N 1.783 122.202 120.400 0.031 0.000 2.444 468 K HA 0.273 4.593 4.320 0.000 0.000 0.193 468 K C 0.576 177.190 176.600 0.024 0.000 1.024 468 K CA 0.658 56.962 56.287 0.027 0.000 1.077 468 K CB -0.181 32.329 32.500 0.016 0.000 0.833 468 K HN 0.749 nan 8.250 nan 0.000 0.517 469 E N -0.070 120.142 120.200 0.021 0.000 2.185 469 E HA 0.301 4.651 4.350 0.000 0.000 0.261 469 E C 0.596 177.200 176.600 0.007 0.000 0.879 469 E CA -0.392 56.012 56.400 0.006 0.000 0.756 469 E CB 1.268 30.961 29.700 -0.012 0.000 1.152 469 E HN 0.239 nan 8.360 nan 0.000 0.416 470 M N 3.674 123.276 119.600 0.003 0.000 2.195 470 M HA -0.225 4.256 4.480 0.000 0.000 0.260 470 M C 2.061 178.285 176.300 -0.127 0.000 1.066 470 M CA 2.260 57.545 55.300 -0.025 0.000 1.089 470 M CB -0.125 32.454 32.600 -0.035 0.000 1.377 470 M HN 0.480 nan 8.290 nan 0.000 0.411 471 K N -0.647 119.690 120.400 -0.104 0.000 2.211 471 K HA -0.052 4.268 4.320 0.000 0.000 0.203 471 K C 1.563 178.088 176.600 -0.125 0.000 1.050 471 K CA 1.694 57.905 56.287 -0.126 0.000 0.945 471 K CB -1.348 31.098 32.500 -0.090 0.000 0.732 471 K HN 0.399 nan 8.250 nan 0.000 0.451 472 V N 1.152 121.016 119.914 -0.084 0.000 2.302 472 V HA -0.171 3.949 4.120 0.000 0.000 0.243 472 V C 2.576 178.662 176.094 -0.014 0.000 1.036 472 V CA 1.563 63.816 62.300 -0.077 0.000 1.020 472 V CB -0.393 31.395 31.823 -0.058 0.000 0.657 472 V HN 0.552 nan 8.190 nan 0.000 0.453 473 R N -0.220 120.321 120.500 0.067 0.000 2.103 473 R HA -0.247 4.093 4.340 0.000 0.000 0.242 473 R C 2.349 178.787 176.300 0.230 0.000 1.142 473 R CA 1.840 58.082 56.100 0.238 0.000 0.960 473 R CB -0.401 30.117 30.300 0.363 0.000 0.858 473 R HN 0.601 nan 8.270 nan 0.000 0.439 474 Q N 0.108 119.855 119.800 -0.089 0.000 2.050 474 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 474 Q C 2.261 178.070 176.000 -0.318 0.000 0.980 474 Q CA 1.547 57.182 55.803 -0.280 0.000 0.840 474 Q CB -0.178 28.303 28.738 -0.428 0.000 0.898 474 Q HN 0.284 nan 8.270 nan 0.000 0.424 475 R N 0.569 120.928 120.500 -0.235 0.000 2.103 475 R HA -0.226 4.115 4.340 0.000 0.000 0.234 475 R C 2.177 178.370 176.300 -0.179 0.000 1.132 475 R CA 1.760 57.725 56.100 -0.226 0.000 0.925 475 R CB -0.512 29.686 30.300 -0.171 0.000 0.842 475 R HN 0.246 nan 8.270 nan 0.000 0.430 476 A N 0.293 123.100 122.820 -0.022 0.000 1.978 476 A HA -0.111 4.210 4.320 0.000 0.000 0.220 476 A C 2.321 179.934 177.584 0.049 0.000 1.170 476 A CA 1.804 53.907 52.037 0.109 0.000 0.636 476 A CB -0.459 18.742 19.000 0.335 0.000 0.810 476 A HN 0.300 nan 8.150 nan 0.000 0.448 477 V N -0.474 119.412 119.914 -0.047 0.000 2.453 477 V HA -0.161 3.959 4.120 0.000 0.000 0.247 477 V C 3.001 178.703 176.094 -0.653 0.000 1.048 477 V CA 1.617 63.730 62.300 -0.311 0.000 1.049 477 V CB -1.172 30.541 31.823 -0.185 0.000 0.672 477 V HN 0.613 nan 8.190 nan 0.000 0.457 478 A N 0.267 122.628 122.820 -0.766 0.000 1.865 478 A HA -0.210 4.110 4.320 0.000 0.000 0.217 478 A C 2.146 179.450 177.584 -0.467 0.000 1.191 478 A CA 2.084 53.633 52.037 -0.813 0.000 0.623 478 A CB -0.677 17.799 19.000 -0.874 0.000 0.826 478 A HN 0.436 nan 8.150 nan 0.000 0.444 479 L N -1.448 119.515 121.223 -0.433 0.000 2.265 479 L HA -0.134 4.206 4.340 0.000 0.000 0.215 479 L C 2.136 178.684 176.870 -0.537 0.000 1.117 479 L CA 1.919 56.477 54.840 -0.470 0.000 0.782 479 L CB -1.039 40.765 42.059 -0.425 0.000 0.914 479 L HN 0.551 nan 8.230 nan 0.000 0.441 480 Y N -0.621 119.289 120.300 -0.649 0.000 2.163 480 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 480 Y C 2.145 178.022 175.900 -0.040 0.000 1.136 480 Y CA 1.594 59.442 58.100 -0.420 0.000 1.147 480 Y CB -0.632 37.689 38.460 -0.232 0.000 0.987 480 Y HN 0.185 nan 8.280 nan 0.000 0.509 481 F N 0.084 119.894 119.950 -0.233 0.000 2.134 481 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 481 F C 2.473 178.103 175.800 -0.284 0.000 1.097 481 F CA 0.905 58.730 58.000 -0.290 0.000 1.264 481 F CB -1.415 37.516 39.000 -0.115 0.000 1.001 481 F HN 0.070 nan 8.300 nan 0.000 0.479 482 I N -0.363 120.158 120.570 -0.082 0.000 2.361 482 I HA -0.263 3.907 4.170 0.000 0.000 0.251 482 I C 2.276 178.293 176.117 -0.167 0.000 1.133 482 I CA 1.455 62.657 61.300 -0.164 0.000 1.413 482 I CB -0.303 37.542 38.000 -0.259 0.000 1.073 482 I HN 0.060 nan 8.210 nan 0.000 0.424 483 D N 1.185 121.461 120.400 -0.206 0.000 2.107 483 D HA -0.130 4.510 4.640 0.000 0.000 0.204 483 D C 2.361 178.695 176.300 0.057 0.000 0.978 483 D CA 2.189 56.186 54.000 -0.004 0.000 0.852 483 D CB -0.025 40.845 40.800 0.116 0.000 1.008 483 D HN 0.116 nan 8.370 nan 0.000 0.458 484 K N 0.905 121.293 120.400 -0.020 0.000 1.978 484 K HA -0.064 4.256 4.320 0.000 0.000 0.214 484 K C 2.519 179.078 176.600 -0.069 0.000 1.049 484 K CA 1.811 58.067 56.287 -0.052 0.000 0.939 484 K CB -1.457 30.895 32.500 -0.248 0.000 0.721 484 K HN 0.323 nan 8.250 nan 0.000 0.441 485 L N -1.264 119.878 121.223 -0.134 0.000 2.418 485 L HA 0.245 4.585 4.340 0.000 0.000 0.218 485 L C 1.824 178.612 176.870 -0.137 0.000 1.125 485 L CA 0.580 55.322 54.840 -0.163 0.000 0.835 485 L CB -0.055 41.797 42.059 -0.346 0.000 0.953 485 L HN 0.661 nan 8.230 nan 0.000 0.454 486 A N -0.294 122.463 122.820 -0.105 0.000 3.028 486 A HA -0.194 4.126 4.320 0.000 0.000 0.248 486 A C 0.584 178.087 177.584 -0.135 0.000 1.316 486 A CA 0.249 52.236 52.037 -0.084 0.000 1.003 486 A CB -2.323 16.629 19.000 -0.079 0.000 1.148 486 A HN 0.271 nan 8.150 nan 0.000 0.828 487 L N -0.309 120.796 121.223 -0.197 0.000 2.516 487 L HA 0.079 4.419 4.340 0.000 0.000 0.288 487 L C 1.417 178.215 176.870 -0.120 0.000 1.246 487 L CA 0.486 55.192 54.840 -0.223 0.000 0.844 487 L CB 0.085 42.008 42.059 -0.227 0.000 1.106 487 L HN 0.508 nan 8.230 nan 0.000 0.509 488 R N 1.007 121.450 120.500 -0.096 0.000 2.543 488 R HA 0.310 4.650 4.340 0.000 0.000 0.268 488 R C 1.131 177.407 176.300 -0.039 0.000 1.067 488 R CA -0.048 56.027 56.100 -0.042 0.000 1.142 488 R CB 0.701 30.988 30.300 -0.022 0.000 1.110 488 R HN 0.792 nan 8.270 nan 0.000 0.549 489 A N 1.378 124.192 122.820 -0.010 0.000 1.896 489 A HA -0.147 4.173 4.320 0.000 0.000 0.220 489 A C 1.232 178.799 177.584 -0.028 0.000 1.206 489 A CA 2.051 54.078 52.037 -0.015 0.000 0.647 489 A CB -1.131 17.874 19.000 0.009 0.000 0.828 489 A HN 1.033 nan 8.150 nan 0.000 0.455 490 G N -0.855 107.930 108.800 -0.025 0.000 2.600 490 G HA2 -0.161 3.799 3.960 0.000 0.000 0.251 490 G HA3 -0.161 3.799 3.960 0.000 0.000 0.251 490 G C -0.468 174.423 174.900 -0.014 0.000 1.142 490 G CA -0.032 45.047 45.100 -0.036 0.000 0.994 490 G HN 0.580 nan 8.290 nan 0.000 0.511 491 N N 0.450 119.147 118.700 -0.004 0.000 2.518 491 N HA 0.194 4.934 4.740 0.000 0.000 0.266 491 N C 0.554 176.065 175.510 0.003 0.000 1.196 491 N CA -0.011 53.040 53.050 0.003 0.000 0.947 491 N CB 1.076 39.569 38.487 0.010 0.000 1.098 491 N HN 0.723 nan 8.380 nan 0.000 0.450 492 E N 1.929 122.132 120.200 0.005 0.000 2.415 492 E HA -0.029 4.321 4.350 0.000 0.000 0.263 492 E C -0.476 176.128 176.600 0.007 0.000 0.995 492 E CA 0.073 56.477 56.400 0.007 0.000 0.915 492 E CB 0.522 30.226 29.700 0.007 0.000 0.951 492 E HN 0.211 nan 8.360 nan 0.000 0.449 493 K N 3.548 123.952 120.400 0.007 0.000 2.095 493 K HA 0.138 4.458 4.320 0.000 0.000 0.252 493 K C -0.274 176.330 176.600 0.007 0.000 0.977 493 K CA -0.614 55.677 56.287 0.007 0.000 0.900 493 K CB 1.298 33.801 32.500 0.005 0.000 1.060 493 K HN 0.596 nan 8.250 nan 0.000 0.449 494 E N 1.748 121.952 120.200 0.006 0.000 2.299 494 E HA 0.028 4.378 4.350 0.000 0.000 0.272 494 E C -0.420 176.183 176.600 0.005 0.000 1.043 494 E CA -0.058 56.345 56.400 0.005 0.000 0.895 494 E CB 0.466 30.169 29.700 0.005 0.000 1.011 494 E HN 0.579 nan 8.360 nan 0.000 0.432 495 E N 3.154 123.358 120.200 0.006 0.000 2.606 495 E HA 0.152 4.502 4.350 0.000 0.000 0.248 495 E C 1.048 177.654 176.600 0.009 0.000 1.005 495 E CA 0.426 56.831 56.400 0.008 0.000 0.946 495 E CB -0.284 29.422 29.700 0.009 0.000 0.928 495 E HN 0.920 nan 8.360 nan 0.000 0.494 496 G N 2.075 110.881 108.800 0.011 0.000 2.241 496 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 496 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 496 G C 1.084 175.998 174.900 0.023 0.000 0.998 496 G CA 0.521 45.632 45.100 0.018 0.000 0.621 496 G HN 0.574 nan 8.290 nan 0.000 0.519 497 E N 0.666 120.875 120.200 0.016 0.000 2.216 497 E HA 0.104 4.454 4.350 0.000 0.000 0.192 497 E C 1.586 178.228 176.600 0.070 0.000 0.988 497 E CA 1.668 58.090 56.400 0.038 0.000 0.834 497 E CB 0.037 29.752 29.700 0.025 0.000 0.772 497 E HN 0.841 nan 8.360 nan 0.000 0.479 498 T N -2.319 112.190 114.554 -0.075 0.000 2.716 498 T HA 0.706 5.057 4.350 0.000 0.000 0.286 498 T C -0.273 174.225 174.700 -0.338 0.000 1.052 498 T CA -0.708 61.145 62.100 -0.412 0.000 1.024 498 T CB 1.615 70.337 68.868 -0.244 0.000 1.349 498 T HN 0.024 nan 8.240 nan 0.000 0.525 499 A N 0.774 123.347 122.820 -0.412 0.000 2.425 499 A HA 0.467 4.787 4.320 0.000 0.000 0.249 499 A C 0.155 177.708 177.584 -0.051 0.000 1.084 499 A CA -0.283 51.675 52.037 -0.131 0.000 0.781 499 A CB -0.429 18.538 19.000 -0.056 0.000 1.019 499 A HN 0.839 nan 8.150 nan 0.000 0.490 500 D N 1.724 122.127 120.400 0.005 0.000 2.382 500 D HA 0.356 4.996 4.640 0.000 0.000 0.259 500 D C 0.317 176.649 176.300 0.052 0.000 1.224 500 D CA 1.030 55.050 54.000 0.034 0.000 0.894 500 D CB 0.264 41.101 40.800 0.062 0.000 1.127 500 D HN 0.641 nan 8.370 nan 0.000 0.487 501 T N 0.295 114.873 114.554 0.041 0.000 2.883 501 T HA 0.663 5.014 4.350 0.000 0.000 0.301 501 T C -0.169 174.535 174.700 0.007 0.000 1.158 501 T CA -0.800 61.330 62.100 0.050 0.000 1.007 501 T CB 1.304 70.201 68.868 0.050 0.000 1.186 501 T HN 0.373 nan 8.240 nan 0.000 0.499 502 V N -1.679 118.202 119.914 -0.055 0.000 3.130 502 V HA 1.066 5.186 4.120 0.000 0.000 0.310 502 V C -0.049 175.858 176.094 -0.313 0.000 1.158 502 V CA -0.362 61.816 62.300 -0.203 0.000 1.029 502 V CB 1.494 33.104 31.823 -0.356 0.000 1.057 502 V HN 1.468 nan 8.190 nan 0.000 0.436 503 G N -1.241 107.380 108.800 -0.298 0.000 3.015 503 G HA2 0.456 4.416 3.960 0.000 0.000 0.281 503 G HA3 0.456 4.416 3.960 0.000 0.000 0.281 503 G C 0.595 175.344 174.900 -0.251 0.000 1.386 503 G CA 0.072 45.011 45.100 -0.268 0.000 0.959 503 G HN 1.302 nan 8.290 nan 0.000 0.522 504 C N -0.758 118.459 119.300 -0.138 0.000 2.349 504 C HA -0.200 4.260 4.460 0.000 0.000 0.274 504 C C 2.983 178.068 174.990 0.157 0.000 1.178 504 C CA 1.883 60.916 59.018 0.025 0.000 1.769 504 C CB -1.078 26.666 27.740 0.008 0.000 2.047 504 C HN 0.635 nan 8.230 nan 0.000 0.448 505 C N 1.207 120.544 119.300 0.062 0.000 2.432 505 C HA -0.003 4.457 4.460 0.000 0.000 0.282 505 C C 2.516 177.593 174.990 0.145 0.000 1.388 505 C CA 1.454 60.540 59.018 0.112 0.000 1.777 505 C CB -1.410 26.338 27.740 0.013 0.000 1.882 505 C HN 0.879 nan 8.230 nan 0.000 0.520 506 S N -0.383 115.348 115.700 0.050 0.000 2.582 506 S HA 0.342 4.812 4.470 0.000 0.000 0.234 506 S C 0.063 174.671 174.600 0.013 0.000 0.961 506 S CA -0.213 58.000 58.200 0.021 0.000 0.953 506 S CB -0.522 62.668 63.200 -0.017 0.000 0.800 506 S HN 0.514 nan 8.310 nan 0.000 0.471 507 L N 3.010 124.244 121.223 0.018 0.000 2.500 507 L HA 0.237 4.577 4.340 0.000 0.000 0.272 507 L C 0.850 177.794 176.870 0.122 0.000 1.149 507 L CA -0.060 54.817 54.840 0.061 0.000 0.897 507 L CB 0.264 42.325 42.059 0.004 0.000 1.178 507 L HN 0.154 nan 8.230 nan 0.000 0.473 508 R N 1.742 122.418 120.500 0.293 0.000 2.490 508 R HA 0.078 4.418 4.340 0.000 0.000 0.278 508 R C 1.391 177.571 176.300 -0.200 0.000 1.069 508 R CA -0.257 55.775 56.100 -0.114 0.000 1.080 508 R CB 1.293 31.402 30.300 -0.317 0.000 1.030 508 R HN 0.639 nan 8.270 nan 0.000 0.491 509 V N 0.914 120.720 119.914 -0.179 0.000 2.453 509 V HA -0.287 3.833 4.120 0.000 0.000 0.252 509 V C 1.676 177.670 176.094 -0.166 0.000 1.068 509 V CA 2.271 64.475 62.300 -0.160 0.000 1.070 509 V CB -0.769 30.973 31.823 -0.135 0.000 0.664 509 V HN 0.980 nan 8.190 nan 0.000 0.461 510 E N -0.502 119.552 120.200 -0.243 0.000 2.510 510 E HA -0.263 4.088 4.350 0.000 0.000 0.202 510 E C 1.660 178.183 176.600 -0.128 0.000 1.072 510 E CA 1.743 58.019 56.400 -0.206 0.000 0.883 510 E CB -0.760 28.797 29.700 -0.239 0.000 0.818 510 E HN 0.881 nan 8.360 nan 0.000 0.548 511 H N 0.644 119.725 119.070 0.019 0.000 2.525 511 H HA 0.222 4.778 4.556 -0.000 0.000 0.275 511 H C 0.975 176.350 175.328 0.078 0.000 0.984 511 H CA 0.324 56.434 56.048 0.104 0.000 1.264 511 H CB 0.292 30.110 29.762 0.093 0.000 1.432 511 H HN 0.276 nan 8.280 nan 0.000 0.549 512 I N -1.764 118.832 120.570 0.044 0.000 2.797 512 I HA 0.484 4.654 4.170 0.000 0.000 0.307 512 I C -0.740 175.292 176.117 -0.141 0.000 1.033 512 I CA -1.372 59.845 61.300 -0.139 0.000 1.071 512 I CB 2.159 40.000 38.000 -0.265 0.000 1.255 512 I HN -0.152 nan 8.210 nan 0.000 0.445 513 N N 3.510 122.099 118.700 -0.185 0.000 2.287 513 N HA 0.585 5.325 4.740 0.000 0.000 0.289 513 N C -1.917 173.417 175.510 -0.293 0.000 1.066 513 N CA -0.566 52.363 53.050 -0.201 0.000 0.841 513 N CB 2.165 40.607 38.487 -0.075 0.000 1.599 513 N HN 0.763 nan 8.380 nan 0.000 0.476 514 L N 2.815 123.804 121.223 -0.390 0.000 2.313 514 L HA 0.457 4.797 4.340 0.000 0.000 0.283 514 L C -0.805 175.921 176.870 -0.238 0.000 1.013 514 L CA -0.775 53.909 54.840 -0.260 0.000 0.816 514 L CB 1.276 43.051 42.059 -0.473 0.000 1.236 514 L HN 0.625 nan 8.230 nan 0.000 0.419 515 H N 3.087 122.354 119.070 0.327 0.000 2.708 515 H HA 0.239 4.795 4.556 0.000 0.000 0.320 515 H C -1.978 173.423 175.328 0.122 0.000 0.991 515 H CA -1.654 54.513 56.048 0.198 0.000 1.243 515 H CB 1.495 31.300 29.762 0.073 0.000 1.446 515 H HN 0.299 nan 8.280 nan 0.000 0.502 516 P HA -0.203 nan 4.420 nan 0.000 0.217 516 P C -0.188 176.883 177.300 -0.382 0.000 1.148 516 P CA 1.400 64.364 63.100 -0.226 0.000 0.834 516 P CB 0.540 32.211 31.700 -0.049 0.000 0.783 517 E N -1.400 118.713 120.200 -0.144 0.000 2.347 517 E HA 0.498 4.849 4.350 0.000 0.000 0.285 517 E C -2.107 174.462 176.600 -0.053 0.000 0.925 517 E CA -0.812 55.497 56.400 -0.152 0.000 0.779 517 E CB 1.058 30.669 29.700 -0.148 0.000 1.233 517 E HN -0.246 nan 8.360 nan 0.000 0.414 518 L N 3.665 124.845 121.223 -0.073 0.000 2.513 518 L HA 0.410 4.751 4.340 0.000 0.000 0.261 518 L C -1.224 175.597 176.870 -0.081 0.000 0.945 518 L CA -0.066 54.719 54.840 -0.093 0.000 0.848 518 L CB 1.877 43.840 42.059 -0.159 0.000 1.334 518 L HN 0.679 nan 8.230 nan 0.000 0.407 519 D N 4.197 124.550 120.400 -0.077 0.000 2.739 519 D HA -0.133 4.508 4.640 0.000 0.000 0.230 519 D C 1.155 177.430 176.300 -0.043 0.000 1.167 519 D CA 2.013 55.980 54.000 -0.054 0.000 0.640 519 D CB -0.952 39.819 40.800 -0.049 0.000 1.045 519 D HN 1.293 nan 8.370 nan 0.000 0.421 520 G N -1.353 107.418 108.800 -0.048 0.000 2.956 520 G HA2 -0.345 3.615 3.960 0.000 0.000 0.210 520 G HA3 -0.345 3.615 3.960 0.000 0.000 0.210 520 G C 0.331 175.199 174.900 -0.053 0.000 1.316 520 G CA 0.201 45.275 45.100 -0.043 0.000 0.819 520 G HN 0.466 nan 8.290 nan 0.000 0.544 521 Q N 1.404 121.176 119.800 -0.045 0.000 2.454 521 Q HA 0.608 4.948 4.340 0.000 0.000 0.247 521 Q C 0.236 176.176 176.000 -0.100 0.000 1.028 521 Q CA 0.585 56.360 55.803 -0.047 0.000 0.910 521 Q CB 0.823 29.554 28.738 -0.012 0.000 1.276 521 Q HN 0.635 nan 8.270 nan 0.000 0.489 522 E N 0.242 120.360 120.200 -0.138 0.000 2.207 522 E HA 0.275 4.625 4.350 0.000 0.000 0.270 522 E C -1.302 175.097 176.600 -0.334 0.000 0.927 522 E CA -0.810 55.383 56.400 -0.345 0.000 0.799 522 E CB 0.577 30.012 29.700 -0.441 0.000 1.172 522 E HN 0.509 nan 8.360 nan 0.000 0.404 523 Y N 0.038 120.082 120.300 -0.427 0.000 3.091 523 Y HA -0.179 4.371 4.550 0.000 0.000 0.189 523 Y C -0.930 174.873 175.900 -0.160 0.000 1.520 523 Y CA -0.004 57.629 58.100 -0.777 0.000 1.121 523 Y CB -1.954 36.184 38.460 -0.537 0.000 1.411 523 Y HN 0.195 nan 8.280 nan 0.000 0.459 524 V N 1.253 121.228 119.914 0.101 0.000 2.439 524 V HA 0.543 4.664 4.120 0.000 0.000 0.282 524 V C 0.334 176.640 176.094 0.354 0.000 1.039 524 V CA -0.961 61.477 62.300 0.230 0.000 0.913 524 V CB 1.902 33.804 31.823 0.133 0.000 0.983 524 V HN 0.100 nan 8.190 nan 0.000 0.460 525 V N 4.717 124.748 119.914 0.194 0.000 2.357 525 V HA 0.356 4.476 4.120 0.000 0.000 0.284 525 V C 0.085 176.039 176.094 -0.234 0.000 1.018 525 V CA -0.577 61.681 62.300 -0.069 0.000 0.841 525 V CB 1.458 33.149 31.823 -0.221 0.000 0.991 525 V HN 0.949 nan 8.190 nan 0.000 0.437 526 E N 4.338 124.420 120.200 -0.196 0.000 2.200 526 E HA 0.487 4.837 4.350 0.000 0.000 0.283 526 E C -1.541 174.863 176.600 -0.326 0.000 1.015 526 E CA -0.483 55.812 56.400 -0.176 0.000 0.819 526 E CB 0.823 30.560 29.700 0.061 0.000 1.081 526 E HN 0.512 nan 8.360 nan 0.000 0.397 527 F N 2.940 122.797 119.950 -0.154 0.000 2.458 527 F HA 0.338 4.865 4.527 -0.000 0.000 0.336 527 F C 0.147 175.930 175.800 -0.028 0.000 1.114 527 F CA -0.727 57.291 58.000 0.029 0.000 0.987 527 F CB 1.605 40.713 39.000 0.181 0.000 1.130 527 F HN 0.307 nan 8.300 nan 0.000 0.458 528 D N 4.572 125.185 120.400 0.354 0.000 2.319 528 D HA 0.312 4.952 4.640 0.000 0.000 0.237 528 D C -1.519 174.992 176.300 0.352 0.000 1.353 528 D CA -0.022 54.150 54.000 0.286 0.000 0.992 528 D CB 1.091 42.097 40.800 0.342 0.000 1.368 528 D HN 0.311 nan 8.370 nan 0.000 0.564 529 F N 0.813 120.877 119.950 0.191 0.000 2.741 529 F HA 0.563 5.091 4.527 0.001 0.000 0.311 529 F C -2.090 173.737 175.800 0.045 0.000 1.149 529 F CA -1.188 56.831 58.000 0.033 0.000 0.930 529 F CB 0.840 39.656 39.000 -0.307 0.000 1.312 529 F HN -0.034 nan 8.300 nan 0.000 0.450 530 L N 1.842 123.213 121.223 0.246 0.000 2.325 530 L HA 0.824 5.164 4.340 0.000 0.000 0.279 530 L C 0.609 177.647 176.870 0.280 0.000 1.054 530 L CA -0.455 54.475 54.840 0.150 0.000 0.804 530 L CB 1.360 43.486 42.059 0.112 0.000 1.200 530 L HN 1.035 nan 8.230 nan 0.000 0.436 531 G N 0.892 109.795 108.800 0.170 0.000 2.971 531 G HA2 0.290 4.251 3.960 0.000 0.000 0.235 531 G HA3 0.290 4.251 3.960 0.000 0.000 0.235 531 G C -0.906 174.048 174.900 0.089 0.000 1.351 531 G CA -0.743 44.465 45.100 0.180 0.000 1.039 531 G HN 0.537 nan 8.290 nan 0.000 0.563 532 K N 0.270 120.708 120.400 0.063 0.000 2.530 532 K HA 0.003 4.323 4.320 0.000 0.000 0.280 532 K C -0.284 176.345 176.600 0.048 0.000 1.004 532 K CA 1.005 57.322 56.287 0.049 0.000 1.071 532 K CB 0.062 32.588 32.500 0.043 0.000 0.876 532 K HN 0.471 nan 8.250 nan 0.000 0.487 533 D N 2.210 122.644 120.400 0.055 0.000 3.077 533 D HA -0.180 4.461 4.640 0.000 0.000 0.212 533 D C -0.401 175.931 176.300 0.054 0.000 1.125 533 D CA 1.414 55.450 54.000 0.060 0.000 0.970 533 D CB -1.370 39.464 40.800 0.055 0.000 1.110 533 D HN 0.723 nan 8.370 nan 0.000 0.419 534 S N -1.804 113.927 115.700 0.053 0.000 3.382 534 S HA -0.230 4.241 4.470 0.000 0.000 0.293 534 S C 0.543 175.163 174.600 0.034 0.000 1.262 534 S CA 0.630 58.861 58.200 0.051 0.000 0.969 534 S CB -0.914 62.318 63.200 0.054 0.000 1.136 534 S HN 0.508 nan 8.310 nan 0.000 0.635 535 I N 2.334 122.918 120.570 0.024 0.000 2.533 535 I HA 0.119 4.289 4.170 0.000 0.000 0.284 535 I C 1.233 177.341 176.117 -0.015 0.000 1.109 535 I CA 0.367 61.666 61.300 -0.001 0.000 1.412 535 I CB 0.186 38.179 38.000 -0.012 0.000 1.396 535 I HN 0.310 nan 8.210 nan 0.000 0.543 536 R N 5.677 126.155 120.500 -0.037 0.000 2.679 536 R HA 0.009 4.349 4.340 0.000 0.000 0.268 536 R C -1.431 174.782 176.300 -0.145 0.000 1.044 536 R CA 0.029 56.085 56.100 -0.072 0.000 1.105 536 R CB 0.461 30.725 30.300 -0.059 0.000 0.989 536 R HN 0.527 nan 8.270 nan 0.000 0.447 537 Y N 4.618 124.680 120.300 -0.396 0.000 2.402 537 Y HA 0.237 4.787 4.550 0.000 0.000 0.325 537 Y C -1.834 173.835 175.900 -0.386 0.000 1.009 537 Y CA -0.812 56.953 58.100 -0.557 0.000 1.278 537 Y CB 0.769 38.532 38.460 -1.162 0.000 1.105 537 Y HN 0.591 nan 8.280 nan 0.000 0.476 538 Y N 5.968 125.895 120.300 -0.621 0.000 2.341 538 Y HA 0.657 5.206 4.550 -0.000 0.000 0.338 538 Y C -1.355 174.316 175.900 -0.382 0.000 0.965 538 Y CA -0.718 57.186 58.100 -0.327 0.000 1.108 538 Y CB 1.152 39.494 38.460 -0.197 0.000 1.180 538 Y HN 0.705 nan 8.280 nan 0.000 0.458 539 N N 3.626 121.774 118.700 -0.921 0.000 2.647 539 N HA 0.280 5.020 4.740 0.000 0.000 0.259 539 N C -2.203 173.124 175.510 -0.305 0.000 1.098 539 N CA -0.829 51.900 53.050 -0.534 0.000 0.984 539 N CB 1.601 39.896 38.487 -0.320 0.000 1.683 539 N HN 0.584 nan 8.380 nan 0.000 0.501 540 K N 1.595 121.869 120.400 -0.210 0.000 2.316 540 K HA 0.532 4.853 4.320 0.000 0.000 0.267 540 K C -1.062 175.560 176.600 0.036 0.000 1.025 540 K CA -0.704 55.541 56.287 -0.070 0.000 0.896 540 K CB 1.640 34.094 32.500 -0.075 0.000 1.124 540 K HN 0.190 nan 8.250 nan 0.000 0.451 541 V N 5.228 125.216 119.914 0.124 0.000 2.350 541 V HA 0.250 4.370 4.120 0.000 0.000 0.285 541 V C -2.382 173.816 176.094 0.173 0.000 1.014 541 V CA -2.453 59.940 62.300 0.155 0.000 0.831 541 V CB 1.261 33.227 31.823 0.239 0.000 1.000 541 V HN 0.599 nan 8.190 nan 0.000 0.433 542 P HA 0.206 nan 4.420 nan 0.000 0.271 542 P C -0.390 177.051 177.300 0.235 0.000 1.226 542 P CA 0.229 63.423 63.100 0.158 0.000 0.765 542 P CB 0.896 32.663 31.700 0.113 0.000 0.835 543 V N 0.669 120.762 119.914 0.298 0.000 3.103 543 V HA 0.524 4.644 4.120 0.000 0.000 0.318 543 V C 0.185 176.439 176.094 0.268 0.000 1.114 543 V CA -1.098 61.429 62.300 0.379 0.000 1.020 543 V CB 1.513 33.621 31.823 0.476 0.000 1.085 543 V HN 0.248 nan 8.190 nan 0.000 0.446 544 E N 0.881 121.211 120.200 0.217 0.000 2.459 544 E HA -0.008 4.342 4.350 0.000 0.000 0.264 544 E C 0.661 177.187 176.600 -0.124 0.000 1.055 544 E CA 0.322 56.749 56.400 0.046 0.000 0.957 544 E CB 0.809 30.477 29.700 -0.053 0.000 0.952 544 E HN 0.773 nan 8.360 nan 0.000 0.448 545 K N 2.551 122.815 120.400 -0.225 0.000 2.026 545 K HA -0.226 4.094 4.320 0.000 0.000 0.208 545 K C 2.320 178.734 176.600 -0.310 0.000 1.048 545 K CA 1.885 57.850 56.287 -0.537 0.000 0.929 545 K CB 0.016 32.240 32.500 -0.459 0.000 0.713 545 K HN 0.441 nan 8.250 nan 0.000 0.439 546 R N 0.481 120.883 120.500 -0.164 0.000 2.120 546 R HA -0.078 4.262 4.340 0.000 0.000 0.234 546 R C 2.224 178.313 176.300 -0.351 0.000 1.123 546 R CA 1.850 57.872 56.100 -0.129 0.000 0.975 546 R CB -1.470 28.924 30.300 0.156 0.000 0.866 546 R HN 0.126 nan 8.270 nan 0.000 0.446 547 V N -0.344 119.205 119.914 -0.609 0.000 2.323 547 V HA -0.099 4.021 4.120 0.000 0.000 0.244 547 V C 2.237 178.151 176.094 -0.301 0.000 1.041 547 V CA 1.649 63.531 62.300 -0.696 0.000 1.025 547 V CB -0.752 30.612 31.823 -0.765 0.000 0.656 547 V HN 0.552 nan 8.190 nan 0.000 0.451 548 F N 1.474 121.263 119.950 -0.268 0.000 2.091 548 F HA -0.251 4.276 4.527 0.001 0.000 0.299 548 F C 2.385 178.066 175.800 -0.198 0.000 1.103 548 F CA 2.027 59.940 58.000 -0.145 0.000 1.228 548 F CB -0.228 38.731 39.000 -0.069 0.000 0.984 548 F HN 0.033 nan 8.300 nan 0.000 0.477 549 K N -0.278 120.093 120.400 -0.049 0.000 2.283 549 K HA -0.125 4.195 4.320 0.000 0.000 0.202 549 K C 1.657 178.090 176.600 -0.278 0.000 1.048 549 K CA 1.062 57.274 56.287 -0.124 0.000 0.948 549 K CB -0.280 32.184 32.500 -0.060 0.000 0.742 549 K HN 0.381 nan 8.250 nan 0.000 0.458 550 N N 0.610 119.055 118.700 -0.425 0.000 2.415 550 N HA 0.016 4.756 4.740 0.000 0.000 0.176 550 N C 1.676 176.473 175.510 -1.190 0.000 1.042 550 N CA 0.532 53.163 53.050 -0.699 0.000 0.902 550 N CB 0.223 38.300 38.487 -0.683 0.000 0.986 550 N HN 0.135 nan 8.380 nan 0.000 0.447 551 L N 1.420 122.164 121.223 -0.799 0.000 2.072 551 L HA -0.142 4.198 4.340 0.000 0.000 0.205 551 L C 2.374 178.966 176.870 -0.463 0.000 1.079 551 L CA 1.027 55.482 54.840 -0.642 0.000 0.752 551 L CB -0.362 41.448 42.059 -0.414 0.000 0.906 551 L HN 0.096 nan 8.230 nan 0.000 0.436 552 Q N -0.168 119.368 119.800 -0.440 0.000 2.061 552 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 552 Q C 2.239 178.131 176.000 -0.180 0.000 0.984 552 Q CA 1.607 57.231 55.803 -0.298 0.000 0.846 552 Q CB -0.458 28.125 28.738 -0.258 0.000 0.902 552 Q HN 0.343 nan 8.270 nan 0.000 0.421 553 L N 0.217 121.332 121.223 -0.180 0.000 2.046 553 L HA -0.146 4.194 4.340 0.000 0.000 0.208 553 L C 1.916 178.868 176.870 0.136 0.000 1.077 553 L CA 1.703 56.527 54.840 -0.028 0.000 0.747 553 L CB -0.436 41.622 42.059 -0.002 0.000 0.896 553 L HN 0.082 nan 8.230 nan 0.000 0.432 554 F N -0.679 119.216 119.950 -0.091 0.000 2.293 554 F HA -0.074 4.453 4.527 0.001 0.000 0.300 554 F C 2.295 178.016 175.800 -0.131 0.000 1.086 554 F CA 0.858 58.800 58.000 -0.097 0.000 1.375 554 F CB -1.190 37.737 39.000 -0.121 0.000 1.045 554 F HN 0.191 nan 8.300 nan 0.000 0.516 555 M N -0.127 119.481 119.600 0.013 0.000 2.509 555 M HA 0.018 4.498 4.480 0.000 0.000 0.250 555 M C 0.587 176.855 176.300 -0.053 0.000 1.132 555 M CA 0.204 55.469 55.300 -0.059 0.000 1.080 555 M CB -0.331 32.194 32.600 -0.126 0.000 1.408 555 M HN 0.044 nan 8.290 nan 0.000 0.484 556 E N 1.286 121.466 120.200 -0.033 0.000 2.373 556 E HA 0.055 4.406 4.350 0.000 0.000 0.267 556 E C -0.444 176.143 176.600 -0.022 0.000 1.032 556 E CA -0.456 55.926 56.400 -0.031 0.000 0.889 556 E CB 0.219 29.906 29.700 -0.022 0.000 0.984 556 E HN 0.197 nan 8.360 nan 0.000 0.425 557 N N 1.721 120.406 118.700 -0.026 0.000 2.756 557 N HA -0.169 4.572 4.740 0.000 0.000 0.248 557 N C -1.356 174.138 175.510 -0.027 0.000 1.062 557 N CA 1.029 54.065 53.050 -0.022 0.000 0.696 557 N CB -1.099 37.379 38.487 -0.015 0.000 0.946 557 N HN 0.628 nan 8.380 nan 0.000 0.548 558 K N -0.009 120.370 120.400 -0.036 0.000 2.502 558 K HA 0.316 4.636 4.320 0.000 0.000 0.257 558 K C -0.252 176.319 176.600 -0.049 0.000 0.938 558 K CA -0.781 55.481 56.287 -0.042 0.000 0.819 558 K CB 1.782 34.252 32.500 -0.050 0.000 1.333 558 K HN -0.093 nan 8.250 nan 0.000 0.434 559 Q N 1.064 120.836 119.800 -0.048 0.000 2.317 559 Q HA 0.170 4.510 4.340 0.000 0.000 0.229 559 Q C -1.875 174.083 176.000 -0.069 0.000 0.984 559 Q CA -1.978 53.794 55.803 -0.050 0.000 0.911 559 Q CB 0.368 29.081 28.738 -0.042 0.000 1.217 559 Q HN 0.288 nan 8.270 nan 0.000 0.501 560 P HA -0.171 nan 4.420 nan 0.000 0.216 560 P C 0.279 177.502 177.300 -0.129 0.000 1.153 560 P CA 1.429 64.469 63.100 -0.100 0.000 0.858 560 P CB 0.363 32.014 31.700 -0.082 0.000 0.789 561 E N -0.901 119.241 120.200 -0.097 0.000 2.478 561 E HA -0.049 4.301 4.350 0.000 0.000 0.198 561 E C 0.228 176.778 176.600 -0.082 0.000 1.046 561 E CA 0.601 56.945 56.400 -0.093 0.000 0.870 561 E CB -0.793 28.874 29.700 -0.055 0.000 0.818 561 E HN 0.362 nan 8.360 nan 0.000 0.527 562 D N 1.564 121.916 120.400 -0.080 0.000 2.345 562 D HA 0.054 4.694 4.640 0.000 0.000 0.247 562 D C -0.329 175.923 176.300 -0.080 0.000 1.108 562 D CA -0.158 53.802 54.000 -0.067 0.000 0.894 562 D CB 0.675 41.441 40.800 -0.058 0.000 1.203 562 D HN -0.073 nan 8.370 nan 0.000 0.430 563 D N 1.234 121.598 120.400 -0.060 0.000 2.424 563 D HA -0.026 4.614 4.640 0.000 0.000 0.244 563 D C 1.243 177.480 176.300 -0.105 0.000 1.134 563 D CA -0.442 53.523 54.000 -0.059 0.000 0.881 563 D CB 1.148 41.937 40.800 -0.019 0.000 1.191 563 D HN 0.147 nan 8.370 nan 0.000 0.445 564 L N 2.379 123.491 121.223 -0.184 0.000 2.027 564 L HA -0.017 4.323 4.340 0.000 0.000 0.206 564 L C 0.544 177.178 176.870 -0.394 0.000 1.074 564 L CA 1.681 56.311 54.840 -0.350 0.000 0.745 564 L CB -0.219 41.495 42.059 -0.575 0.000 0.898 564 L HN 0.264 nan 8.230 nan 0.000 0.433 565 F N 1.625 121.557 119.950 -0.029 0.000 2.461 565 F HA 0.279 4.806 4.527 -0.000 0.000 0.321 565 F C 0.383 176.106 175.800 -0.128 0.000 1.203 565 F CA -1.906 56.013 58.000 -0.136 0.000 1.238 565 F CB -0.854 38.083 39.000 -0.105 0.000 1.528 565 F HN 0.145 nan 8.300 nan 0.000 0.554 566 D N 0.382 120.777 120.400 -0.008 0.000 2.377 566 D HA 0.174 4.814 4.640 0.000 0.000 0.245 566 D C 0.772 177.043 176.300 -0.049 0.000 1.196 566 D CA -0.300 53.686 54.000 -0.024 0.000 0.962 566 D CB 0.739 41.513 40.800 -0.043 0.000 1.127 566 D HN 0.153 nan 8.370 nan 0.000 0.471 567 R N -1.844 118.627 120.500 -0.047 0.000 3.994 567 R HA -0.137 4.203 4.340 0.000 0.000 0.403 567 R C -0.585 175.673 176.300 -0.069 0.000 1.126 567 R CA 0.439 56.501 56.100 -0.063 0.000 1.143 567 R CB -2.232 28.013 30.300 -0.091 0.000 1.695 567 R HN 0.695 nan 8.270 nan 0.000 0.555 568 L N 1.482 122.676 121.223 -0.048 0.000 2.455 568 L HA 0.561 4.901 4.340 0.000 0.000 0.264 568 L C -1.129 175.722 176.870 -0.031 0.000 0.968 568 L CA -0.507 54.298 54.840 -0.058 0.000 0.827 568 L CB 2.162 44.171 42.059 -0.083 0.000 1.317 568 L HN 0.271 nan 8.230 nan 0.000 0.407 569 N N 0.774 119.450 118.700 -0.039 0.000 2.494 569 N HA 0.316 5.056 4.740 0.000 0.000 0.270 569 N C 0.374 175.869 175.510 -0.026 0.000 1.285 569 N CA 0.055 53.091 53.050 -0.022 0.000 0.812 569 N CB 0.920 39.400 38.487 -0.011 0.000 1.557 569 N HN 0.553 nan 8.380 nan 0.000 0.487 570 T N -1.564 112.980 114.554 -0.015 0.000 2.649 570 T HA -0.174 4.176 4.350 0.000 0.000 0.268 570 T C 1.792 176.492 174.700 0.000 0.000 1.036 570 T CA 2.022 64.116 62.100 -0.009 0.000 1.157 570 T CB -1.194 67.674 68.868 0.000 0.000 0.861 570 T HN 0.732 nan 8.240 nan 0.000 0.445 571 G N 1.527 110.328 108.800 0.002 0.000 2.459 571 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 571 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 571 G C 1.550 176.457 174.900 0.012 0.000 1.183 571 G CA 0.862 45.967 45.100 0.008 0.000 0.776 571 G HN 0.551 nan 8.290 nan 0.000 0.552 572 I N 0.130 120.700 120.570 0.001 0.000 2.091 572 I HA -0.222 3.948 4.170 0.000 0.000 0.239 572 I C 2.644 178.778 176.117 0.028 0.000 1.061 572 I CA 1.100 62.401 61.300 0.002 0.000 1.317 572 I CB -0.432 37.551 38.000 -0.029 0.000 1.031 572 I HN 0.192 nan 8.210 nan 0.000 0.401 573 L N 1.258 122.486 121.223 0.008 0.000 1.991 573 L HA -0.322 4.018 4.340 0.000 0.000 0.221 573 L C 2.227 179.142 176.870 0.076 0.000 1.079 573 L CA 2.140 56.996 54.840 0.028 0.000 0.778 573 L CB -0.904 41.140 42.059 -0.025 0.000 0.893 573 L HN 0.280 nan 8.230 nan 0.000 0.437 574 N N -0.574 118.158 118.700 0.053 0.000 2.309 574 N HA -0.192 4.548 4.740 0.000 0.000 0.182 574 N C 1.817 177.362 175.510 0.058 0.000 1.018 574 N CA 1.086 54.172 53.050 0.060 0.000 0.876 574 N CB -0.191 38.323 38.487 0.045 0.000 0.972 574 N HN 0.312 nan 8.380 nan 0.000 0.434 575 K N 0.962 121.399 120.400 0.061 0.000 2.026 575 K HA -0.140 4.180 4.320 0.000 0.000 0.208 575 K C 2.027 178.683 176.600 0.094 0.000 1.048 575 K CA 1.355 57.678 56.287 0.060 0.000 0.929 575 K CB -0.600 31.932 32.500 0.052 0.000 0.713 575 K HN 0.354 nan 8.250 nan 0.000 0.439 576 H N -0.106 118.971 119.070 0.011 0.000 2.353 576 H HA -0.070 4.486 4.556 0.000 0.000 0.300 576 H C 1.936 177.287 175.328 0.038 0.000 1.090 576 H CA 1.783 57.843 56.048 0.019 0.000 1.327 576 H CB 0.069 29.840 29.762 0.014 0.000 1.383 576 H HN 0.146 nan 8.280 nan 0.000 0.508 577 L N 0.648 121.851 121.223 -0.034 0.000 1.989 577 L HA -0.243 4.097 4.340 0.000 0.000 0.211 577 L C 2.752 179.584 176.870 -0.063 0.000 1.071 577 L CA 1.535 56.344 54.840 -0.051 0.000 0.749 577 L CB -0.546 41.568 42.059 0.093 0.000 0.890 577 L HN 0.371 nan 8.230 nan 0.000 0.431 578 Q N -0.403 119.383 119.800 -0.024 0.000 2.364 578 Q HA -0.201 4.139 4.340 0.000 0.000 0.209 578 Q C 1.468 177.441 176.000 -0.046 0.000 0.977 578 Q CA 1.033 56.818 55.803 -0.031 0.000 0.885 578 Q CB -0.100 28.630 28.738 -0.013 0.000 0.941 578 Q HN 0.493 nan 8.270 nan 0.000 0.464 579 D N 0.303 120.667 120.400 -0.060 0.000 2.162 579 D HA -0.047 4.593 4.640 0.000 0.000 0.203 579 D C 1.767 178.012 176.300 -0.091 0.000 0.967 579 D CA 0.758 54.724 54.000 -0.057 0.000 0.840 579 D CB 0.085 40.870 40.800 -0.025 0.000 0.972 579 D HN 0.191 nan 8.370 nan 0.000 0.482 580 L N -0.899 120.232 121.223 -0.153 0.000 2.131 580 L HA 0.125 4.465 4.340 0.000 0.000 0.206 580 L C 1.034 177.846 176.870 -0.096 0.000 1.087 580 L CA 0.569 55.326 54.840 -0.138 0.000 0.767 580 L CB 0.007 41.958 42.059 -0.181 0.000 0.917 580 L HN 0.072 nan 8.230 nan 0.000 0.441 581 M N -0.152 119.394 119.600 -0.091 0.000 2.322 581 M HA 0.309 4.789 4.480 0.000 0.000 0.285 581 M C -0.545 175.709 176.300 -0.076 0.000 1.119 581 M CA -0.316 54.931 55.300 -0.088 0.000 0.953 581 M CB 1.756 34.289 32.600 -0.112 0.000 1.701 581 M HN -0.027 nan 8.290 nan 0.000 0.479 582 E N 2.087 122.244 120.200 -0.071 0.000 2.608 582 E HA 0.344 4.694 4.350 0.000 0.000 0.259 582 E C 0.979 177.540 176.600 -0.066 0.000 0.951 582 E CA 0.643 57.006 56.400 -0.061 0.000 0.945 582 E CB -0.434 29.230 29.700 -0.059 0.000 0.916 582 E HN 1.605 nan 8.360 nan 0.000 0.477 583 G N 1.170 109.940 108.800 -0.051 0.000 2.379 583 G HA2 -0.062 3.898 3.960 0.000 0.000 0.297 583 G HA3 -0.062 3.898 3.960 0.000 0.000 0.297 583 G C 0.306 175.176 174.900 -0.051 0.000 1.004 583 G CA 0.632 45.703 45.100 -0.048 0.000 0.921 583 G HN 1.532 nan 8.290 nan 0.000 0.511 584 L N 2.072 123.267 121.223 -0.046 0.000 2.260 584 L HA 0.740 5.080 4.340 0.000 0.000 0.289 584 L C 0.689 177.574 176.870 0.026 0.000 1.057 584 L CA 0.073 54.886 54.840 -0.045 0.000 0.811 584 L CB 0.781 42.798 42.059 -0.070 0.000 1.184 584 L HN 0.399 nan 8.230 nan 0.000 0.429 585 T N 1.518 116.106 114.554 0.056 0.000 2.926 585 T HA 0.711 5.061 4.350 0.000 0.000 0.289 585 T C 1.155 175.993 174.700 0.229 0.000 1.054 585 T CA -0.309 61.859 62.100 0.113 0.000 1.015 585 T CB 1.377 70.286 68.868 0.068 0.000 1.167 585 T HN 0.621 nan 8.240 nan 0.000 0.526 586 A N 0.998 123.941 122.820 0.206 0.000 1.903 586 A HA -0.176 4.144 4.320 0.000 0.000 0.219 586 A C 2.237 179.991 177.584 0.284 0.000 1.191 586 A CA 2.395 54.569 52.037 0.228 0.000 0.638 586 A CB -1.077 17.975 19.000 0.087 0.000 0.823 586 A HN 0.992 nan 8.150 nan 0.000 0.451 587 K N -0.140 120.381 120.400 0.202 0.000 2.063 587 K HA -0.133 4.187 4.320 0.000 0.000 0.208 587 K C 1.759 178.514 176.600 0.258 0.000 1.048 587 K CA 1.799 58.214 56.287 0.213 0.000 0.928 587 K CB -0.426 32.173 32.500 0.164 0.000 0.713 587 K HN 0.259 nan 8.250 nan 0.000 0.442 588 V N 1.231 121.268 119.914 0.204 0.000 2.317 588 V HA -0.272 3.848 4.120 0.000 0.000 0.251 588 V C 2.129 178.349 176.094 0.210 0.000 1.065 588 V CA 2.043 64.427 62.300 0.139 0.000 1.049 588 V CB -0.800 31.016 31.823 -0.012 0.000 0.651 588 V HN 0.246 nan 8.190 nan 0.000 0.450 589 F N 0.495 120.563 119.950 0.196 0.000 2.120 589 F HA -0.213 4.314 4.527 0.000 0.000 0.300 589 F C 2.650 178.592 175.800 0.237 0.000 1.095 589 F CA 1.992 60.145 58.000 0.255 0.000 1.249 589 F CB -0.461 38.649 39.000 0.184 0.000 0.995 589 F HN 0.024 nan 8.300 nan 0.000 0.480 590 R N -0.726 119.989 120.500 0.358 0.000 2.081 590 R HA -0.120 4.220 4.340 0.000 0.000 0.235 590 R C 2.125 178.599 176.300 0.290 0.000 1.131 590 R CA 1.851 58.085 56.100 0.222 0.000 0.960 590 R CB -1.088 29.284 30.300 0.121 0.000 0.856 590 R HN 0.228 nan 8.270 nan 0.000 0.436 591 T N 0.763 115.563 114.554 0.410 0.000 2.674 591 T HA -0.208 4.142 4.350 0.000 0.000 0.265 591 T C 1.499 176.403 174.700 0.339 0.000 1.039 591 T CA 1.602 63.967 62.100 0.442 0.000 1.150 591 T CB -0.462 68.617 68.868 0.351 0.000 0.864 591 T HN 0.318 nan 8.240 nan 0.000 0.427 592 Y N 2.580 123.025 120.300 0.242 0.000 2.097 592 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 592 Y C 2.153 178.139 175.900 0.145 0.000 1.152 592 Y CA 1.570 59.820 58.100 0.249 0.000 1.136 592 Y CB -1.021 37.548 38.460 0.181 0.000 0.975 592 Y HN 0.135 nan 8.280 nan 0.000 0.498 593 N N 0.216 118.745 118.700 -0.285 0.000 2.069 593 N HA -0.194 4.546 4.740 0.000 0.000 0.191 593 N C 2.025 177.405 175.510 -0.216 0.000 1.031 593 N CA 1.997 54.826 53.050 -0.369 0.000 0.852 593 N CB -0.645 37.774 38.487 -0.114 0.000 1.018 593 N HN 0.565 nan 8.380 nan 0.000 0.423 594 A N 0.010 122.782 122.820 -0.080 0.000 1.841 594 A HA -0.160 4.160 4.320 0.000 0.000 0.216 594 A C 2.334 179.825 177.584 -0.155 0.000 1.199 594 A CA 2.109 54.110 52.037 -0.061 0.000 0.621 594 A CB -1.142 17.905 19.000 0.080 0.000 0.835 594 A HN 0.291 nan 8.150 nan 0.000 0.445 595 S N -0.354 115.220 115.700 -0.211 0.000 2.359 595 S HA -0.218 4.252 4.470 0.000 0.000 0.222 595 S C 1.853 176.121 174.600 -0.554 0.000 1.038 595 S CA 1.670 59.576 58.200 -0.491 0.000 1.051 595 S CB -0.568 62.083 63.200 -0.914 0.000 0.944 595 S HN 0.503 nan 8.310 nan 0.000 0.433 596 I N 1.882 122.142 120.570 -0.517 0.000 2.423 596 I HA -0.158 4.012 4.170 0.000 0.000 0.254 596 I C 2.062 178.082 176.117 -0.162 0.000 1.151 596 I CA 1.410 62.571 61.300 -0.231 0.000 1.421 596 I CB -0.963 37.029 38.000 -0.013 0.000 1.079 596 I HN 0.210 nan 8.210 nan 0.000 0.431 597 T N 0.275 114.714 114.554 -0.193 0.000 2.812 597 T HA -0.112 4.238 4.350 0.000 0.000 0.264 597 T C 1.796 176.412 174.700 -0.141 0.000 1.042 597 T CA 1.412 63.429 62.100 -0.139 0.000 1.140 597 T CB -0.310 68.478 68.868 -0.132 0.000 0.870 597 T HN 0.308 nan 8.240 nan 0.000 0.445 598 L N 1.232 122.342 121.223 -0.188 0.000 2.046 598 L HA -0.062 4.278 4.340 0.000 0.000 0.208 598 L C 2.535 179.307 176.870 -0.163 0.000 1.077 598 L CA 1.821 56.529 54.840 -0.221 0.000 0.747 598 L CB -0.676 41.215 42.059 -0.280 0.000 0.896 598 L HN 0.239 nan 8.230 nan 0.000 0.432 599 Q N -1.014 118.713 119.800 -0.122 0.000 1.975 599 Q HA -0.325 4.015 4.340 0.000 0.000 0.205 599 Q C 2.311 178.314 176.000 0.006 0.000 0.990 599 Q CA 2.372 58.157 55.803 -0.031 0.000 0.845 599 Q CB -0.271 28.468 28.738 0.002 0.000 0.913 599 Q HN 0.587 nan 8.270 nan 0.000 0.420 600 Q N -0.271 119.526 119.800 -0.006 0.000 2.030 600 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 600 Q C 2.132 178.140 176.000 0.013 0.000 0.986 600 Q CA 2.055 57.867 55.803 0.016 0.000 0.843 600 Q CB -0.237 28.504 28.738 0.006 0.000 0.904 600 Q HN 0.389 nan 8.270 nan 0.000 0.420 601 Q N -0.136 119.648 119.800 -0.027 0.000 2.112 601 Q HA -0.155 4.186 4.340 0.000 0.000 0.206 601 Q C 2.275 178.269 176.000 -0.011 0.000 0.987 601 Q CA 1.547 57.329 55.803 -0.035 0.000 0.858 601 Q CB -0.401 28.286 28.738 -0.085 0.000 0.905 601 Q HN 0.457 nan 8.270 nan 0.000 0.420 602 L N 0.378 121.591 121.223 -0.017 0.000 2.005 602 L HA -0.169 4.171 4.340 0.000 0.000 0.207 602 L C 2.388 179.385 176.870 0.212 0.000 1.072 602 L CA 1.136 56.016 54.840 0.066 0.000 0.744 602 L CB -0.357 41.698 42.059 -0.007 0.000 0.895 602 L HN 0.149 nan 8.230 nan 0.000 0.433 603 K N -0.437 120.077 120.400 0.189 0.000 2.362 603 K HA -0.261 4.059 4.320 0.000 0.000 0.202 603 K C 1.891 178.585 176.600 0.156 0.000 1.045 603 K CA 1.511 57.919 56.287 0.203 0.000 0.936 603 K CB -0.013 32.568 32.500 0.134 0.000 0.747 603 K HN 0.410 nan 8.250 nan 0.000 0.467 604 E N 0.282 120.548 120.200 0.108 0.000 2.244 604 E HA -0.023 4.327 4.350 0.000 0.000 0.196 604 E C 1.731 178.368 176.600 0.063 0.000 0.939 604 E CA 0.094 56.538 56.400 0.073 0.000 0.884 604 E CB 0.278 30.004 29.700 0.043 0.000 0.850 604 E HN 0.176 nan 8.360 nan 0.000 0.481 605 L N 1.075 122.336 121.223 0.064 0.000 2.307 605 L HA 0.121 4.461 4.340 0.000 0.000 0.211 605 L C 0.770 177.670 176.870 0.050 0.000 1.099 605 L CA 0.343 55.209 54.840 0.044 0.000 0.816 605 L CB 0.147 42.221 42.059 0.026 0.000 0.952 605 L HN -0.056 nan 8.230 nan 0.000 0.455 606 T N 2.300 116.920 114.554 0.110 0.000 2.754 606 T HA 0.300 4.650 4.350 0.000 0.000 0.282 606 T C 0.440 175.056 174.700 -0.139 0.000 0.923 606 T CA -0.294 61.822 62.100 0.026 0.000 1.164 606 T CB 0.627 69.610 68.868 0.191 0.000 0.873 606 T HN 0.237 nan 8.240 nan 0.000 0.537 607 A N 6.529 129.225 122.820 -0.207 0.000 2.444 607 A HA 0.404 4.724 4.320 0.000 0.000 0.273 607 A C -0.916 176.411 177.584 -0.428 0.000 1.136 607 A CA -1.431 50.478 52.037 -0.214 0.000 0.799 607 A CB 0.136 19.045 19.000 -0.152 0.000 1.081 607 A HN 0.466 nan 8.150 nan 0.000 0.509 608 P HA -0.138 nan 4.420 nan 0.000 0.216 608 P C 0.924 178.042 177.300 -0.304 0.000 1.154 608 P CA 2.183 65.084 63.100 -0.333 0.000 0.865 608 P CB 0.135 31.876 31.700 0.068 0.000 0.789 609 D N -2.451 117.841 120.400 -0.179 0.000 2.427 609 D HA 0.386 5.026 4.640 0.000 0.000 0.224 609 D C 0.792 177.009 176.300 -0.139 0.000 1.157 609 D CA 0.339 54.268 54.000 -0.118 0.000 0.828 609 D CB -0.670 40.098 40.800 -0.053 0.000 0.974 609 D HN 0.319 nan 8.370 nan 0.000 0.498 610 E N -1.127 118.942 120.200 -0.218 0.000 2.869 610 E HA 0.635 4.985 4.350 0.000 0.000 0.258 610 E C 0.352 176.863 176.600 -0.149 0.000 1.354 610 E CA 0.187 56.486 56.400 -0.169 0.000 1.065 610 E CB -0.215 29.373 29.700 -0.186 0.000 1.215 610 E HN 0.952 nan 8.360 nan 0.000 0.659 611 N N -0.533 118.102 118.700 -0.108 0.000 2.443 611 N HA 0.481 5.221 4.740 0.000 0.000 0.293 611 N C 1.094 176.556 175.510 -0.080 0.000 1.159 611 N CA -0.054 52.948 53.050 -0.080 0.000 0.904 611 N CB 0.690 39.148 38.487 -0.049 0.000 1.214 611 N HN 0.500 nan 8.380 nan 0.000 0.513 612 I N 0.079 120.612 120.570 -0.063 0.000 2.113 612 I HA -0.195 3.975 4.170 0.000 0.000 0.242 612 I C -0.607 175.505 176.117 -0.009 0.000 1.057 612 I CA 1.890 63.163 61.300 -0.045 0.000 1.314 612 I CB -2.202 35.781 38.000 -0.028 0.000 1.022 612 I HN 0.532 nan 8.210 nan 0.000 0.408 613 P HA -0.162 nan 4.420 nan 0.000 0.213 613 P C 1.782 179.093 177.300 0.017 0.000 1.170 613 P CA 2.451 65.555 63.100 0.007 0.000 0.902 613 P CB -0.076 31.623 31.700 -0.002 0.000 0.789 614 A N -0.353 122.465 122.820 -0.003 0.000 1.902 614 A HA -0.228 4.092 4.320 0.000 0.000 0.217 614 A C 2.134 179.731 177.584 0.023 0.000 1.181 614 A CA 1.804 53.839 52.037 -0.003 0.000 0.623 614 A CB -1.174 17.808 19.000 -0.031 0.000 0.818 614 A HN 0.112 nan 8.150 nan 0.000 0.443 615 K N -0.535 119.868 120.400 0.005 0.000 2.152 615 K HA -0.089 4.231 4.320 0.000 0.000 0.206 615 K C 1.753 178.547 176.600 0.324 0.000 1.048 615 K CA 1.420 57.754 56.287 0.079 0.000 0.933 615 K CB -0.360 32.065 32.500 -0.125 0.000 0.721 615 K HN 0.574 nan 8.250 nan 0.000 0.447 616 I N 0.699 121.403 120.570 0.222 0.000 2.252 616 I HA -0.275 3.896 4.170 0.000 0.000 0.245 616 I C 2.278 178.485 176.117 0.151 0.000 1.102 616 I CA 0.624 62.046 61.300 0.203 0.000 1.385 616 I CB -0.197 37.859 38.000 0.093 0.000 1.064 616 I HN 0.132 nan 8.210 nan 0.000 0.414 617 L N 0.492 121.775 121.223 0.100 0.000 2.079 617 L HA -0.199 4.141 4.340 0.000 0.000 0.210 617 L C 2.549 179.462 176.870 0.072 0.000 1.081 617 L CA 1.880 56.760 54.840 0.066 0.000 0.752 617 L CB -0.638 41.442 42.059 0.036 0.000 0.896 617 L HN 0.081 nan 8.230 nan 0.000 0.433 618 S N -1.514 114.248 115.700 0.104 0.000 2.382 618 S HA -0.244 4.226 4.470 0.000 0.000 0.228 618 S C 1.839 176.478 174.600 0.065 0.000 1.027 618 S CA 1.516 59.774 58.200 0.097 0.000 0.991 618 S CB -0.698 62.591 63.200 0.149 0.000 0.823 618 S HN 0.659 nan 8.310 nan 0.000 0.469 619 Y N 2.927 123.162 120.300 -0.109 0.000 2.181 619 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 619 Y C 2.063 177.813 175.900 -0.250 0.000 1.146 619 Y CA 1.557 59.414 58.100 -0.405 0.000 1.164 619 Y CB -0.441 37.627 38.460 -0.653 0.000 0.982 619 Y HN 0.152 nan 8.280 nan 0.000 0.515 620 N N 0.269 119.011 118.700 0.069 0.000 2.058 620 N HA -0.162 4.578 4.740 0.000 0.000 0.191 620 N C 1.864 177.324 175.510 -0.083 0.000 1.037 620 N CA 1.742 54.794 53.050 0.003 0.000 0.848 620 N CB -0.385 38.132 38.487 0.050 0.000 1.021 620 N HN 0.342 nan 8.380 nan 0.000 0.422 621 R N 0.516 120.983 120.500 -0.055 0.000 2.096 621 R HA -0.109 4.231 4.340 0.000 0.000 0.240 621 R C 2.121 178.355 176.300 -0.111 0.000 1.139 621 R CA 1.535 57.598 56.100 -0.063 0.000 0.952 621 R CB -0.592 29.687 30.300 -0.034 0.000 0.854 621 R HN 0.234 nan 8.270 nan 0.000 0.436 622 A N 1.149 123.868 122.820 -0.168 0.000 1.940 622 A HA -0.237 4.083 4.320 0.000 0.000 0.219 622 A C 1.929 179.353 177.584 -0.268 0.000 1.176 622 A CA 1.737 53.640 52.037 -0.222 0.000 0.631 622 A CB -0.837 17.975 19.000 -0.312 0.000 0.814 622 A HN 0.484 nan 8.150 nan 0.000 0.446 623 N N -0.995 117.501 118.700 -0.341 0.000 2.084 623 N HA -0.194 4.546 4.740 0.000 0.000 0.190 623 N C 2.058 177.473 175.510 -0.159 0.000 1.030 623 N CA 1.180 54.049 53.050 -0.301 0.000 0.849 623 N CB -0.091 38.220 38.487 -0.293 0.000 1.012 623 N HN 0.491 nan 8.380 nan 0.000 0.423 624 R N 0.575 121.006 120.500 -0.115 0.000 2.094 624 R HA -0.126 4.214 4.340 0.000 0.000 0.239 624 R C 2.330 178.590 176.300 -0.065 0.000 1.137 624 R CA 1.452 57.511 56.100 -0.069 0.000 0.943 624 R CB -0.509 29.760 30.300 -0.052 0.000 0.850 624 R HN 0.234 nan 8.270 nan 0.000 0.433 625 A N 0.544 123.318 122.820 -0.077 0.000 2.093 625 A HA -0.166 4.154 4.320 0.000 0.000 0.222 625 A C 2.224 179.766 177.584 -0.069 0.000 1.162 625 A CA 1.780 53.776 52.037 -0.069 0.000 0.655 625 A CB -0.387 18.567 19.000 -0.076 0.000 0.805 625 A HN 0.179 nan 8.150 nan 0.000 0.461 626 V N -1.447 118.418 119.914 -0.082 0.000 2.575 626 V HA 0.039 4.159 4.120 0.000 0.000 0.242 626 V C 2.778 178.859 176.094 -0.021 0.000 1.045 626 V CA 1.246 63.504 62.300 -0.069 0.000 1.065 626 V CB -0.804 30.958 31.823 -0.102 0.000 0.717 626 V HN 0.533 nan 8.190 nan 0.000 0.467 627 A N -0.406 122.407 122.820 -0.012 0.000 2.119 627 A HA -0.028 4.292 4.320 0.000 0.000 0.217 627 A C 2.133 179.764 177.584 0.079 0.000 1.153 627 A CA 1.225 53.300 52.037 0.064 0.000 0.692 627 A CB -0.408 18.604 19.000 0.020 0.000 0.799 627 A HN 0.501 nan 8.150 nan 0.000 0.458 628 I N -0.118 120.457 120.570 0.008 0.000 2.277 628 I HA -0.180 3.990 4.170 0.000 0.000 0.243 628 I C 2.194 178.291 176.117 -0.032 0.000 1.094 628 I CA 1.323 62.613 61.300 -0.017 0.000 1.393 628 I CB -0.010 37.970 38.000 -0.034 0.000 1.078 628 I HN 0.425 nan 8.210 nan 0.000 0.417 629 L N -0.193 121.009 121.223 -0.036 0.000 2.093 629 L HA -0.097 4.243 4.340 0.000 0.000 0.208 629 L C 2.390 179.224 176.870 -0.061 0.000 1.085 629 L CA 1.364 56.178 54.840 -0.045 0.000 0.755 629 L CB -2.017 40.012 42.059 -0.050 0.000 0.904 629 L HN 0.161 nan 8.230 nan 0.000 0.435 630 C N 0.905 120.162 119.300 -0.072 0.000 2.485 630 C HA 0.043 4.503 4.460 0.000 0.000 0.283 630 C C 1.614 176.447 174.990 -0.262 0.000 1.478 630 C CA 0.692 59.607 59.018 -0.171 0.000 1.741 630 C CB -2.664 25.021 27.740 -0.093 0.000 1.675 630 C HN 0.916 nan 8.230 nan 0.000 0.573 631 N N -0.274 118.348 118.700 -0.131 0.000 2.741 631 N HA -0.206 4.534 4.740 0.000 0.000 0.251 631 N C -0.679 174.721 175.510 -0.183 0.000 1.112 631 N CA -0.001 52.974 53.050 -0.125 0.000 0.750 631 N CB -1.241 37.221 38.487 -0.041 0.000 1.119 631 N HN 0.712 nan 8.380 nan 0.000 0.561 632 H N 0.718 119.761 119.070 -0.045 0.000 2.975 632 H HA 0.410 4.967 4.556 0.000 0.000 0.303 632 H C 0.811 176.126 175.328 -0.021 0.000 1.023 632 H CA 1.649 57.683 56.048 -0.022 0.000 1.473 632 H CB 0.950 30.707 29.762 -0.008 0.000 1.498 632 H HN 0.552 nan 8.280 nan 0.000 0.549 642 K N 1.387 121.780 120.400 -0.012 0.000 2.878 642 K HA 0.672 4.992 4.320 0.000 0.000 0.242 642 K C 1.993 178.588 176.600 -0.008 0.000 0.985 642 K CA 1.447 57.728 56.287 -0.010 0.000 1.168 642 K CB -1.561 30.933 32.500 -0.010 0.000 0.993 642 K HN 1.145 nan 8.250 nan 0.000 0.476 643 S N -0.031 115.665 115.700 -0.007 0.000 2.406 643 S HA 0.114 4.584 4.470 0.000 0.000 0.228 643 S C 2.518 177.115 174.600 -0.005 0.000 1.020 643 S CA 1.982 60.179 58.200 -0.005 0.000 0.965 643 S CB -0.538 62.660 63.200 -0.005 0.000 0.798 643 S HN 0.935 nan 8.310 nan 0.000 0.488 644 M N 0.464 120.060 119.600 -0.006 0.000 2.279 644 M HA 0.271 4.752 4.480 0.000 0.000 0.264 644 M C 2.882 179.179 176.300 -0.005 0.000 1.062 644 M CA 2.567 57.864 55.300 -0.005 0.000 1.099 644 M CB -2.277 30.319 32.600 -0.007 0.000 1.394 644 M HN 0.832 nan 8.290 nan 0.000 0.426 645 M N 1.091 120.687 119.600 -0.006 0.000 2.117 645 M HA -0.037 4.443 4.480 0.000 0.000 0.262 645 M C 2.181 178.479 176.300 -0.004 0.000 1.065 645 M CA 3.116 58.413 55.300 -0.005 0.000 1.114 645 M CB -2.948 29.649 32.600 -0.006 0.000 1.361 645 M HN 0.998 nan 8.290 nan 0.000 0.408 646 N N 0.596 119.294 118.700 -0.004 0.000 2.106 646 N HA 0.042 4.782 4.740 0.000 0.000 0.188 646 N C 2.037 177.546 175.510 -0.002 0.000 1.029 646 N CA 1.657 54.706 53.050 -0.002 0.000 0.848 646 N CB -0.584 37.902 38.487 -0.002 0.000 1.007 646 N HN 0.739 nan 8.380 nan 0.000 0.423 647 L N -0.124 121.098 121.223 -0.002 0.000 1.932 647 L HA -0.244 4.096 4.340 0.000 0.000 0.217 647 L C 2.877 179.745 176.870 -0.002 0.000 1.077 647 L CA 1.480 56.319 54.840 -0.002 0.000 0.765 647 L CB -0.663 41.395 42.059 -0.002 0.000 0.888 647 L HN 0.430 nan 8.230 nan 0.000 0.433 648 Q N -0.229 119.570 119.800 -0.003 0.000 2.197 648 Q HA -0.262 4.078 4.340 0.000 0.000 0.211 648 Q C 2.134 178.132 176.000 -0.003 0.000 0.993 648 Q CA 2.541 58.342 55.803 -0.003 0.000 0.883 648 Q CB -0.902 27.834 28.738 -0.004 0.000 0.916 648 Q HN 0.761 nan 8.270 nan 0.000 0.418 649 T N -1.580 112.972 114.554 -0.003 0.000 2.737 649 T HA -0.098 4.252 4.350 0.000 0.000 0.265 649 T C 1.764 176.463 174.700 -0.002 0.000 1.038 649 T CA 1.121 63.219 62.100 -0.003 0.000 1.144 649 T CB -0.107 68.760 68.868 -0.002 0.000 0.866 649 T HN 0.233 nan 8.240 nan 0.000 0.434 650 K N 0.926 121.325 120.400 -0.002 0.000 2.063 650 K HA 0.038 4.358 4.320 0.000 0.000 0.208 650 K C 2.337 178.936 176.600 -0.002 0.000 1.048 650 K CA 1.564 57.850 56.287 -0.001 0.000 0.928 650 K CB -0.506 31.994 32.500 -0.001 0.000 0.713 650 K HN 0.396 nan 8.250 nan 0.000 0.442 651 I N 1.720 122.289 120.570 -0.002 0.000 2.127 651 I HA -0.316 3.854 4.170 0.000 0.000 0.241 651 I C 1.737 177.852 176.117 -0.003 0.000 1.075 651 I CA 1.333 62.632 61.300 -0.002 0.000 1.334 651 I CB -0.469 37.530 38.000 -0.003 0.000 1.040 651 I HN 0.185 nan 8.210 nan 0.000 0.405 652 D N 1.180 121.578 120.400 -0.003 0.000 2.158 652 D HA -0.193 4.447 4.640 0.000 0.000 0.197 652 D C 2.202 178.500 176.300 -0.002 0.000 0.995 652 D CA 1.610 55.608 54.000 -0.003 0.000 0.846 652 D CB -0.251 40.547 40.800 -0.003 0.000 0.941 652 D HN 0.400 nan 8.370 nan 0.000 0.456 653 A N 1.530 124.349 122.820 -0.002 0.000 1.851 653 A HA -0.226 4.094 4.320 0.000 0.000 0.216 653 A C 2.119 179.702 177.584 -0.002 0.000 1.195 653 A CA 1.644 53.680 52.037 -0.002 0.000 0.622 653 A CB -0.311 18.689 19.000 -0.001 0.000 0.831 653 A HN -0.009 nan 8.150 nan 0.000 0.444 654 K N -0.028 120.371 120.400 -0.002 0.000 2.032 654 K HA -0.125 4.196 4.320 0.000 0.000 0.209 654 K C 1.931 178.529 176.600 -0.002 0.000 1.048 654 K CA 1.809 58.095 56.287 -0.002 0.000 0.927 654 K CB -0.578 31.921 32.500 -0.002 0.000 0.712 654 K HN 0.552 nan 8.250 nan 0.000 0.441 655 K N 0.703 121.101 120.400 -0.003 0.000 2.074 655 K HA -0.169 4.151 4.320 0.000 0.000 0.209 655 K C 1.894 178.492 176.600 -0.003 0.000 1.048 655 K CA 1.512 57.797 56.287 -0.003 0.000 0.926 655 K CB 0.107 32.605 32.500 -0.003 0.000 0.713 655 K HN 0.097 nan 8.250 nan 0.000 0.444 656 E N 0.383 120.581 120.200 -0.002 0.000 2.076 656 E HA -0.131 4.219 4.350 0.000 0.000 0.190 656 E C 2.055 178.654 176.600 -0.002 0.000 0.979 656 E CA 0.951 57.349 56.400 -0.002 0.000 0.807 656 E CB -0.099 29.599 29.700 -0.002 0.000 0.761 656 E HN 0.395 nan 8.360 nan 0.000 0.454 657 Q N 0.445 120.244 119.800 -0.002 0.000 2.030 657 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 657 Q C 2.297 178.296 176.000 -0.002 0.000 0.986 657 Q CA 1.208 57.010 55.803 -0.002 0.000 0.843 657 Q CB -0.330 28.407 28.738 -0.001 0.000 0.904 657 Q HN 0.133 nan 8.270 nan 0.000 0.420 658 L N 0.940 122.161 121.223 -0.002 0.000 2.043 658 L HA -0.211 4.129 4.340 0.000 0.000 0.212 658 L C 2.153 179.021 176.870 -0.003 0.000 1.075 658 L CA 2.280 57.118 54.840 -0.003 0.000 0.752 658 L CB -1.011 41.046 42.059 -0.003 0.000 0.891 658 L HN 0.165 nan 8.230 nan 0.000 0.432 659 A N -0.329 122.490 122.820 -0.003 0.000 1.851 659 A HA -0.235 4.085 4.320 0.000 0.000 0.216 659 A C 2.253 179.836 177.584 -0.002 0.000 1.195 659 A CA 2.619 54.654 52.037 -0.003 0.000 0.622 659 A CB -1.715 17.283 19.000 -0.003 0.000 0.831 659 A HN 0.583 nan 8.150 nan 0.000 0.444 660 D N -0.531 119.868 120.400 -0.002 0.000 2.149 660 D HA 0.098 4.738 4.640 0.000 0.000 0.198 660 D C 2.164 178.463 176.300 -0.002 0.000 0.990 660 D CA 2.369 56.368 54.000 -0.002 0.000 0.839 660 D CB -0.682 40.117 40.800 -0.001 0.000 0.948 660 D HN 0.763 nan 8.370 nan 0.000 0.460 661 A N 0.278 123.097 122.820 -0.002 0.000 1.898 661 A HA -0.100 4.220 4.320 0.000 0.000 0.216 661 A C 2.278 179.861 177.584 -0.002 0.000 1.181 661 A CA 1.525 53.561 52.037 -0.002 0.000 0.620 661 A CB -0.296 18.703 19.000 -0.002 0.000 0.819 661 A HN 0.346 nan 8.150 nan 0.000 0.442 662 R N -0.239 120.259 120.500 -0.002 0.000 2.127 662 R HA -0.111 4.229 4.340 0.000 0.000 0.238 662 R C 2.190 178.488 176.300 -0.002 0.000 1.134 662 R CA 1.469 57.567 56.100 -0.002 0.000 0.975 662 R CB -0.433 29.865 30.300 -0.003 0.000 0.865 662 R HN 0.578 nan 8.270 nan 0.000 0.447 663 R N 0.401 120.900 120.500 -0.002 0.000 2.115 663 R HA -0.097 4.243 4.340 0.000 0.000 0.230 663 R C 1.632 177.931 176.300 -0.002 0.000 1.111 663 R CA 1.314 57.413 56.100 -0.002 0.000 0.976 663 R CB -0.141 30.158 30.300 -0.002 0.000 0.870 663 R HN 0.210 nan 8.270 nan 0.000 0.445 664 D N 0.951 121.350 120.400 -0.001 0.000 2.084 664 D HA -0.155 4.485 4.640 0.000 0.000 0.196 664 D C 1.827 178.126 176.300 -0.001 0.000 0.985 664 D CA 0.867 54.867 54.000 -0.001 0.000 0.826 664 D CB -0.314 40.486 40.800 -0.001 0.000 0.978 664 D HN 0.044 nan 8.370 nan 0.000 0.456 665 L N 1.166 122.388 121.223 -0.002 0.000 2.083 665 L HA -0.168 4.172 4.340 0.000 0.000 0.209 665 L C 2.064 178.933 176.870 -0.002 0.000 1.083 665 L CA 1.691 56.530 54.840 -0.002 0.000 0.752 665 L CB -0.541 41.517 42.059 -0.002 0.000 0.899 665 L HN -0.144 nan 8.230 nan 0.000 0.433 666 K N -0.184 120.215 120.400 -0.002 0.000 2.015 666 K HA -0.228 4.092 4.320 0.000 0.000 0.216 666 K C 2.199 178.798 176.600 -0.001 0.000 1.052 666 K CA 2.436 58.722 56.287 -0.002 0.000 0.937 666 K CB -0.661 31.838 32.500 -0.002 0.000 0.719 666 K HN 0.583 nan 8.250 nan 0.000 0.446 667 S N -0.014 115.685 115.700 -0.001 0.000 2.368 667 S HA -0.046 4.424 4.470 0.000 0.000 0.224 667 S C 2.246 176.845 174.600 -0.001 0.000 1.029 667 S CA 0.857 59.056 58.200 -0.001 0.000 0.988 667 S CB -0.787 62.413 63.200 -0.001 0.000 0.838 667 S HN 0.439 nan 8.310 nan 0.000 0.462 668 A N 2.902 125.721 122.820 -0.001 0.000 1.873 668 A HA -0.179 4.141 4.320 0.000 0.000 0.218 668 A C 2.248 179.832 177.584 -0.001 0.000 1.193 668 A CA 1.965 54.001 52.037 -0.001 0.000 0.629 668 A CB -0.799 18.201 19.000 -0.001 0.000 0.826 668 A HN 0.629 nan 8.150 nan 0.000 0.447 669 K N -0.404 119.995 120.400 -0.001 0.000 2.280 669 K HA 0.021 4.341 4.320 0.000 0.000 0.202 669 K C 2.130 178.729 176.600 -0.001 0.000 1.047 669 K CA 0.886 57.172 56.287 -0.001 0.000 0.942 669 K CB -0.265 32.234 32.500 -0.001 0.000 0.739 669 K HN 0.479 nan 8.250 nan 0.000 0.457 670 A N 1.855 124.674 122.820 -0.001 0.000 1.929 670 A HA -0.147 4.173 4.320 0.000 0.000 0.216 670 A C 1.506 179.090 177.584 -0.001 0.000 1.176 670 A CA 1.436 53.472 52.037 -0.001 0.000 0.628 670 A CB -0.128 18.871 19.000 -0.001 0.000 0.816 670 A HN 0.167 nan 8.150 nan 0.000 0.444 671 D N 0.465 120.864 120.400 -0.001 0.000 2.149 671 D HA -0.002 4.638 4.640 0.000 0.000 0.201 671 D C 2.158 178.458 176.300 -0.001 0.000 0.972 671 D CA 1.289 55.289 54.000 -0.001 0.000 0.835 671 D CB -0.467 40.333 40.800 -0.001 0.000 0.966 671 D HN 0.415 nan 8.370 nan 0.000 0.476 672 A N 1.628 124.448 122.820 -0.001 0.000 1.940 672 A HA -0.203 4.118 4.320 0.000 0.000 0.219 672 A C 2.114 179.698 177.584 -0.001 0.000 1.176 672 A CA 1.224 53.260 52.037 -0.001 0.000 0.631 672 A CB -0.291 18.709 19.000 -0.001 0.000 0.814 672 A HN -0.022 nan 8.150 nan 0.000 0.446 673 K N -0.656 119.743 120.400 -0.001 0.000 2.032 673 K HA -0.160 4.160 4.320 0.000 0.000 0.209 673 K C 2.132 178.731 176.600 -0.001 0.000 1.048 673 K CA 1.768 58.054 56.287 -0.001 0.000 0.927 673 K CB -0.992 31.507 32.500 -0.001 0.000 0.712 673 K HN 0.478 nan 8.250 nan 0.000 0.441 674 V N 0.627 120.540 119.914 -0.001 0.000 2.591 674 V HA -0.018 4.102 4.120 0.000 0.000 0.249 674 V C 1.430 177.523 176.094 -0.001 0.000 1.053 674 V CA 1.362 63.662 62.300 -0.001 0.000 1.068 674 V CB -0.272 31.551 31.823 -0.001 0.000 0.689 674 V HN 0.107 nan 8.190 nan 0.000 0.462 675 M N 0.682 120.281 119.600 -0.001 0.000 2.325 675 M HA 0.307 4.787 4.480 0.000 0.000 0.305 675 M C 0.028 176.328 176.300 -0.001 0.000 1.047 675 M CA -0.237 55.062 55.300 -0.001 0.000 0.981 675 M CB 0.671 33.271 32.600 -0.000 0.000 1.307 675 M HN 0.356 nan 8.290 nan 0.000 0.418 676 K N 0.573 120.973 120.400 -0.001 0.000 2.611 676 K HA -0.084 4.236 4.320 0.000 0.000 0.193 676 K C 1.092 177.692 176.600 -0.001 0.000 1.026 676 K CA 0.277 56.564 56.287 -0.001 0.000 1.063 676 K CB -0.173 32.326 32.500 -0.001 0.000 0.839 676 K HN 0.584 nan 8.250 nan 0.000 0.505 677 D N 1.331 121.731 120.400 -0.001 0.000 2.144 677 D HA -0.259 4.381 4.640 0.000 0.000 0.247 677 D C 1.251 177.550 176.300 -0.000 0.000 1.166 677 D CA 2.004 56.004 54.000 -0.000 0.000 1.014 677 D CB -0.090 40.710 40.800 -0.000 0.000 1.532 677 D HN 0.162 nan 8.370 nan 0.000 0.551 678 A N -1.330 121.490 122.820 -0.001 0.000 1.920 678 A HA -0.009 4.311 4.320 0.000 0.000 0.204 678 A C 1.816 179.400 177.584 -0.001 0.000 1.850 678 A CA 0.429 52.466 52.037 -0.001 0.000 1.593 678 A CB -0.265 18.734 19.000 -0.000 0.000 1.470 678 A HN 0.096 nan 8.150 nan 0.000 0.377 679 K N 0.975 121.374 120.400 -0.000 0.000 2.089 679 K HA -0.147 4.173 4.320 0.000 0.000 0.210 679 K C 1.901 178.501 176.600 -0.000 0.000 1.048 679 K CA 2.201 58.488 56.287 -0.000 0.000 0.926 679 K CB -0.872 31.628 32.500 -0.000 0.000 0.714 679 K HN 0.610 nan 8.250 nan 0.000 0.448 680 T N 1.506 116.060 114.554 -0.001 0.000 2.668 680 T HA -0.097 4.254 4.350 0.000 0.000 0.262 680 T C 1.895 176.595 174.700 -0.001 0.000 1.045 680 T CA 1.327 63.427 62.100 -0.001 0.000 1.152 680 T CB -0.098 68.769 68.868 -0.001 0.000 0.864 680 T HN 0.276 nan 8.240 nan 0.000 0.419 681 K N 0.910 121.310 120.400 -0.001 0.000 2.160 681 K HA -0.098 4.222 4.320 0.000 0.000 0.206 681 K C 2.395 178.995 176.600 -0.001 0.000 1.047 681 K CA 1.082 57.368 56.287 -0.001 0.000 0.930 681 K CB -0.058 32.442 32.500 -0.001 0.000 0.720 681 K HN 0.209 nan 8.250 nan 0.000 0.450 682 K N 0.544 120.943 120.400 -0.001 0.000 2.167 682 K HA -0.043 4.277 4.320 0.000 0.000 0.203 682 K C 1.961 178.560 176.600 -0.001 0.000 1.052 682 K CA 0.683 56.969 56.287 -0.001 0.000 0.956 682 K CB 0.165 32.664 32.500 -0.001 0.000 0.735 682 K HN -0.031 nan 8.250 nan 0.000 0.451 683 V N 0.996 120.910 119.914 -0.001 0.000 2.407 683 V HA -0.198 3.922 4.120 0.000 0.000 0.248 683 V C 2.257 178.351 176.094 -0.001 0.000 1.055 683 V CA 1.300 63.599 62.300 -0.001 0.000 1.049 683 V CB -0.250 31.573 31.823 -0.001 0.000 0.662 683 V HN 0.037 nan 8.190 nan 0.000 0.455 684 V N 0.071 119.985 119.914 -0.001 0.000 2.358 684 V HA -0.235 3.885 4.120 0.000 0.000 0.246 684 V C 2.533 178.626 176.094 -0.001 0.000 1.047 684 V CA 2.090 64.390 62.300 -0.001 0.000 1.035 684 V CB -0.581 31.241 31.823 -0.001 0.000 0.658 684 V HN 0.673 nan 8.190 nan 0.000 0.452 685 E N 1.211 121.410 120.200 -0.001 0.000 2.058 685 E HA -0.279 4.071 4.350 0.000 0.000 0.194 685 E C 2.367 178.966 176.600 -0.001 0.000 0.997 685 E CA 2.190 58.589 56.400 -0.001 0.000 0.801 685 E CB -0.128 29.572 29.700 -0.001 0.000 0.746 685 E HN 0.713 nan 8.360 nan 0.000 0.450 686 S N -0.021 115.678 115.700 -0.001 0.000 2.406 686 S HA -0.022 4.449 4.470 0.000 0.000 0.228 686 S C 1.876 176.475 174.600 -0.001 0.000 1.020 686 S CA 0.457 58.656 58.200 -0.001 0.000 0.965 686 S CB -0.024 63.175 63.200 -0.001 0.000 0.798 686 S HN 0.074 nan 8.310 nan 0.000 0.488 687 K N 1.483 121.882 120.400 -0.001 0.000 2.211 687 K HA 0.138 4.458 4.320 0.000 0.000 0.203 687 K C 2.045 178.643 176.600 -0.002 0.000 1.050 687 K CA 0.799 57.085 56.287 -0.001 0.000 0.945 687 K CB -0.253 32.246 32.500 -0.001 0.000 0.732 687 K HN 0.464 nan 8.250 nan 0.000 0.451 688 K N 0.919 121.317 120.400 -0.002 0.000 2.062 688 K HA -0.059 4.262 4.320 0.000 0.000 0.205 688 K C 2.024 178.623 176.600 -0.003 0.000 1.051 688 K CA 0.988 57.274 56.287 -0.002 0.000 0.941 688 K CB 0.091 32.589 32.500 -0.002 0.000 0.719 688 K HN 0.039 nan 8.250 nan 0.000 0.440 689 K N 0.339 120.737 120.400 -0.002 0.000 2.063 689 K HA -0.133 4.188 4.320 0.000 0.000 0.208 689 K C 2.114 178.712 176.600 -0.002 0.000 1.048 689 K CA 1.292 57.578 56.287 -0.002 0.000 0.928 689 K CB -0.124 32.375 32.500 -0.002 0.000 0.713 689 K HN 0.106 nan 8.250 nan 0.000 0.442 690 A N 0.965 123.784 122.820 -0.002 0.000 1.908 690 A HA -0.141 4.179 4.320 0.000 0.000 0.218 690 A C 2.354 179.936 177.584 -0.002 0.000 1.181 690 A CA 1.515 53.551 52.037 -0.002 0.000 0.627 690 A CB -0.673 18.326 19.000 -0.002 0.000 0.818 690 A HN 0.080 nan 8.150 nan 0.000 0.445 691 V N 0.065 119.978 119.914 -0.003 0.000 2.295 691 V HA -0.322 3.798 4.120 0.000 0.000 0.246 691 V C 2.685 178.776 176.094 -0.004 0.000 1.049 691 V CA 2.223 64.521 62.300 -0.003 0.000 1.024 691 V CB -0.925 30.896 31.823 -0.003 0.000 0.648 691 V HN 0.620 nan 8.190 nan 0.000 0.447 692 Q N -0.123 119.675 119.800 -0.004 0.000 2.096 692 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 692 Q C 2.621 178.619 176.000 -0.005 0.000 0.982 692 Q CA 2.537 58.337 55.803 -0.005 0.000 0.850 692 Q CB -0.405 28.330 28.738 -0.005 0.000 0.901 692 Q HN 0.757 nan 8.270 nan 0.000 0.422 693 R N 1.126 121.624 120.500 -0.004 0.000 2.081 693 R HA -0.103 4.237 4.340 0.000 0.000 0.235 693 R C 2.136 178.435 176.300 -0.003 0.000 1.131 693 R CA 1.547 57.645 56.100 -0.003 0.000 0.960 693 R CB -1.543 28.756 30.300 -0.002 0.000 0.856 693 R HN 0.251 nan 8.270 nan 0.000 0.436 694 L N 0.254 121.475 121.223 -0.003 0.000 2.005 694 L HA -0.163 4.178 4.340 0.000 0.000 0.207 694 L C 2.804 179.671 176.870 -0.004 0.000 1.072 694 L CA 1.901 56.739 54.840 -0.003 0.000 0.744 694 L CB -0.510 41.547 42.059 -0.003 0.000 0.895 694 L HN 0.491 nan 8.230 nan 0.000 0.433 695 E N 0.094 120.291 120.200 -0.005 0.000 2.097 695 E HA -0.284 4.066 4.350 0.000 0.000 0.196 695 E C 2.257 178.853 176.600 -0.006 0.000 1.000 695 E CA 1.564 57.960 56.400 -0.006 0.000 0.804 695 E CB -0.249 29.447 29.700 -0.007 0.000 0.740 695 E HN 0.645 nan 8.360 nan 0.000 0.454 696 E N 1.796 121.992 120.200 -0.006 0.000 2.000 696 E HA -0.313 4.037 4.350 0.000 0.000 0.199 696 E C 1.823 178.420 176.600 -0.005 0.000 1.011 696 E CA 1.824 58.220 56.400 -0.006 0.000 0.836 696 E CB -1.122 28.575 29.700 -0.005 0.000 0.778 696 E HN 0.378 nan 8.360 nan 0.000 0.462 697 Q N -0.407 119.391 119.800 -0.003 0.000 2.103 697 Q HA -0.218 4.122 4.340 0.000 0.000 0.213 697 Q C 2.401 178.400 176.000 -0.002 0.000 1.008 697 Q CA 2.056 57.858 55.803 -0.002 0.000 0.879 697 Q CB -0.488 28.250 28.738 -0.001 0.000 0.946 697 Q HN 0.523 nan 8.270 nan 0.000 0.413 698 L N 0.064 121.285 121.223 -0.003 0.000 1.956 698 L HA -0.244 4.096 4.340 0.000 0.000 0.216 698 L C 2.339 179.206 176.870 -0.004 0.000 1.073 698 L CA 2.185 57.023 54.840 -0.004 0.000 0.762 698 L CB -0.682 41.375 42.059 -0.004 0.000 0.889 698 L HN 0.324 nan 8.230 nan 0.000 0.433 699 M N -0.134 119.463 119.600 -0.006 0.000 2.103 699 M HA -0.295 4.185 4.480 0.000 0.000 0.255 699 M C 2.117 178.414 176.300 -0.005 0.000 1.074 699 M CA 2.003 57.299 55.300 -0.007 0.000 1.090 699 M CB -0.587 32.008 32.600 -0.010 0.000 1.325 699 M HN 0.289 nan 8.290 nan 0.000 0.403 700 K N -0.438 119.960 120.400 -0.003 0.000 1.991 700 K HA -0.175 4.145 4.320 0.000 0.000 0.212 700 K C 2.030 178.630 176.600 0.001 0.000 1.049 700 K CA 1.913 58.200 56.287 -0.000 0.000 0.932 700 K CB -0.681 31.819 32.500 0.001 0.000 0.717 700 K HN 0.387 nan 8.250 nan 0.000 0.441 701 L N 1.529 122.751 121.223 -0.000 0.000 1.971 701 L HA -0.267 4.074 4.340 0.000 0.000 0.215 701 L C 2.522 179.392 176.870 -0.000 0.000 1.072 701 L CA 1.518 56.358 54.840 0.000 0.000 0.758 701 L CB -0.663 41.396 42.059 -0.001 0.000 0.889 701 L HN 0.305 nan 8.230 nan 0.000 0.433 702 E N -0.353 119.846 120.200 -0.002 0.000 2.130 702 E HA -0.218 4.132 4.350 0.000 0.000 0.196 702 E C 2.237 178.836 176.600 -0.002 0.000 0.998 702 E CA 1.517 57.916 56.400 -0.003 0.000 0.806 702 E CB -0.316 29.381 29.700 -0.004 0.000 0.738 702 E HN 0.377 nan 8.360 nan 0.000 0.459 703 V N 1.716 121.630 119.914 -0.000 0.000 2.270 703 V HA -0.279 3.841 4.120 0.000 0.000 0.245 703 V C 2.448 178.545 176.094 0.005 0.000 1.043 703 V CA 1.848 64.149 62.300 0.002 0.000 1.014 703 V CB -0.623 31.203 31.823 0.004 0.000 0.645 703 V HN 0.240 nan 8.190 nan 0.000 0.447 704 Q N -0.206 119.598 119.800 0.005 0.000 2.133 704 Q HA -0.301 4.040 4.340 0.000 0.000 0.208 704 Q C 2.382 178.384 176.000 0.004 0.000 0.991 704 Q CA 2.083 57.890 55.803 0.006 0.000 0.867 704 Q CB -0.506 28.235 28.738 0.005 0.000 0.911 704 Q HN 0.696 nan 8.270 nan 0.000 0.417 705 A N 0.661 123.481 122.820 0.001 0.000 1.834 705 A HA -0.257 4.063 4.320 0.000 0.000 0.216 705 A C 2.264 179.847 177.584 -0.001 0.000 1.203 705 A CA 2.239 54.276 52.037 -0.001 0.000 0.621 705 A CB -1.449 17.550 19.000 -0.002 0.000 0.841 705 A HN 0.455 nan 8.150 nan 0.000 0.446 706 T N -1.027 113.526 114.554 -0.002 0.000 2.822 706 T HA -0.214 4.136 4.350 0.000 0.000 0.270 706 T C 1.544 176.243 174.700 -0.001 0.000 1.064 706 T CA 2.240 64.338 62.100 -0.003 0.000 1.131 706 T CB -0.584 68.282 68.868 -0.003 0.000 0.858 706 T HN 0.571 nan 8.240 nan 0.000 0.483 707 D N 0.253 120.654 120.400 0.002 0.000 2.083 707 D HA -0.039 4.601 4.640 0.000 0.000 0.199 707 D C 2.488 178.789 176.300 0.002 0.000 0.980 707 D CA 1.189 55.192 54.000 0.005 0.000 0.851 707 D CB -0.145 40.661 40.800 0.011 0.000 0.997 707 D HN 0.343 nan 8.370 nan 0.000 0.449 708 R N 0.317 120.818 120.500 0.002 0.000 2.159 708 R HA -0.248 4.092 4.340 0.000 0.000 0.249 708 R C 2.411 178.708 176.300 -0.004 0.000 1.136 708 R CA 1.940 58.040 56.100 0.000 0.000 0.951 708 R CB -0.574 29.726 30.300 -0.000 0.000 0.876 708 R HN 0.467 nan 8.270 nan 0.000 0.440 709 E N 0.585 120.782 120.200 -0.005 0.000 2.012 709 E HA -0.221 4.129 4.350 0.000 0.000 0.197 709 E C 2.022 178.616 176.600 -0.010 0.000 1.007 709 E CA 1.533 57.928 56.400 -0.008 0.000 0.816 709 E CB -0.146 29.549 29.700 -0.009 0.000 0.762 709 E HN 0.438 nan 8.360 nan 0.000 0.451 710 E N 0.328 120.522 120.200 -0.009 0.000 2.233 710 E HA -0.200 4.150 4.350 0.000 0.000 0.199 710 E C 0.850 177.443 176.600 -0.012 0.000 1.004 710 E CA 0.797 57.190 56.400 -0.012 0.000 0.819 710 E CB -0.219 29.474 29.700 -0.011 0.000 0.738 710 E HN 0.099 nan 8.360 nan 0.000 0.478 711 N N -0.515 118.180 118.700 -0.008 0.000 2.671 711 N HA 0.057 4.798 4.740 0.000 0.000 0.303 711 N C 0.821 176.327 175.510 -0.006 0.000 1.351 711 N CA 0.115 53.161 53.050 -0.007 0.000 0.991 711 N CB 0.284 38.770 38.487 -0.001 0.000 1.307 711 N HN 0.097 nan 8.380 nan 0.000 0.512 712 K N -0.022 120.372 120.400 -0.011 0.000 1.967 712 K HA -0.073 4.248 4.320 0.000 0.000 0.212 712 K C 1.689 178.282 176.600 -0.012 0.000 1.044 712 K CA 1.381 57.660 56.287 -0.012 0.000 0.942 712 K CB -0.679 31.811 32.500 -0.016 0.000 0.726 712 K HN 0.355 nan 8.250 nan 0.000 0.440 713 Q N -0.206 119.585 119.800 -0.015 0.000 2.360 713 Q HA 0.244 4.584 4.340 0.000 0.000 0.202 713 Q C -0.223 175.774 176.000 -0.005 0.000 0.915 713 Q CA -0.270 55.524 55.803 -0.014 0.000 0.943 713 Q CB 0.466 29.189 28.738 -0.024 0.000 1.064 713 Q HN 0.487 nan 8.270 nan 0.000 0.511 714 I N 1.051 121.620 120.570 -0.002 0.000 2.496 714 I HA 0.226 4.396 4.170 0.000 0.000 0.285 714 I C 0.125 176.254 176.117 0.021 0.000 1.080 714 I CA -0.489 60.816 61.300 0.008 0.000 1.404 714 I CB 0.606 38.605 38.000 -0.003 0.000 1.403 714 I HN -0.078 nan 8.210 nan 0.000 0.539 715 A N 7.479 130.327 122.820 0.046 0.000 2.394 715 A HA 0.592 4.912 4.320 0.000 0.000 0.333 715 A C 0.635 178.221 177.584 0.004 0.000 1.397 715 A CA -0.467 51.599 52.037 0.048 0.000 0.884 715 A CB 0.325 19.386 19.000 0.103 0.000 1.147 715 A HN 0.794 nan 8.150 nan 0.000 0.505 716 L N 2.297 123.514 121.223 -0.010 0.000 2.463 716 L HA 0.126 4.466 4.340 0.000 0.000 0.219 716 L C 2.539 179.395 176.870 -0.024 0.000 1.088 716 L CA 0.879 55.701 54.840 -0.030 0.000 0.849 716 L CB -0.192 41.864 42.059 -0.004 0.000 1.012 716 L HN 0.759 nan 8.230 nan 0.000 0.468 717 G N 0.959 109.757 108.800 -0.002 0.000 2.469 717 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 717 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 717 G C 1.692 176.594 174.900 0.004 0.000 1.136 717 G CA 1.743 46.855 45.100 0.020 0.000 0.759 717 G HN 0.445 nan 8.290 nan 0.000 0.562 718 T N -0.479 114.032 114.554 -0.071 0.000 2.894 718 T HA -0.071 4.280 4.350 0.000 0.000 0.258 718 T C 2.672 177.335 174.700 -0.061 0.000 1.043 718 T CA 1.648 63.700 62.100 -0.080 0.000 1.141 718 T CB -0.568 68.223 68.868 -0.129 0.000 0.873 718 T HN 0.411 nan 8.240 nan 0.000 0.449 719 S N 2.250 117.813 115.700 -0.228 0.000 2.368 719 S HA -0.130 4.340 4.470 0.000 0.000 0.225 719 S C 2.079 176.746 174.600 0.112 0.000 1.030 719 S CA 1.274 59.486 58.200 0.020 0.000 0.999 719 S CB -0.573 62.588 63.200 -0.064 0.000 0.844 719 S HN 0.592 nan 8.310 nan 0.000 0.459 720 K N 0.157 120.594 120.400 0.061 0.000 2.211 720 K HA 0.062 4.382 4.320 0.000 0.000 0.203 720 K C 1.787 178.499 176.600 0.185 0.000 1.050 720 K CA 0.857 57.215 56.287 0.119 0.000 0.945 720 K CB -0.136 32.460 32.500 0.160 0.000 0.732 720 K HN 0.307 nan 8.250 nan 0.000 0.451 721 L N 0.406 121.730 121.223 0.168 0.000 2.416 721 L HA 0.112 4.452 4.340 0.000 0.000 0.216 721 L C 0.427 177.418 176.870 0.203 0.000 1.098 721 L CA 1.278 56.248 54.840 0.217 0.000 0.840 721 L CB 0.192 42.307 42.059 0.092 0.000 0.981 721 L HN 0.193 nan 8.230 nan 0.000 0.462 722 N N -3.119 115.626 118.700 0.074 0.000 2.218 722 N HA 0.118 4.858 4.740 0.000 0.000 0.224 722 N C 0.529 175.739 175.510 -0.500 0.000 1.248 722 N CA 0.151 53.064 53.050 -0.229 0.000 0.875 722 N CB 0.332 38.524 38.487 -0.491 0.000 1.165 722 N HN 0.027 nan 8.380 nan 0.000 0.485 723 F N 0.605 120.693 119.950 0.229 0.000 2.682 723 F HA 0.449 4.976 4.527 -0.000 0.000 0.308 723 F C -0.232 175.695 175.800 0.211 0.000 1.093 723 F CA -0.183 57.963 58.000 0.243 0.000 1.244 723 F CB 0.650 39.744 39.000 0.157 0.000 1.052 723 F HN -0.188 nan 8.300 nan 0.000 0.573 724 L N 0.553 121.889 121.223 0.188 0.000 2.349 724 L HA 0.320 4.661 4.340 0.000 0.000 0.278 724 L C -0.438 176.136 176.870 -0.494 0.000 0.996 724 L CA -0.927 53.851 54.840 -0.103 0.000 0.825 724 L CB 1.356 43.353 42.059 -0.104 0.000 1.243 724 L HN -0.162 nan 8.230 nan 0.000 0.412 725 D N 6.178 126.103 120.400 -0.791 0.000 2.426 725 D HA 0.004 4.644 4.640 0.000 0.000 0.261 725 D C -1.352 174.609 176.300 -0.565 0.000 1.245 725 D CA -1.250 52.140 54.000 -1.016 0.000 0.917 725 D CB 1.433 42.013 40.800 -0.367 0.000 1.123 725 D HN 0.287 nan 8.370 nan 0.000 0.508 726 P HA -0.202 nan 4.420 nan 0.000 0.216 726 P C 1.190 178.248 177.300 -0.404 0.000 1.150 726 P CA 1.061 63.762 63.100 -0.665 0.000 0.843 726 P CB 0.268 31.338 31.700 -1.048 0.000 0.787 727 R N -0.322 119.904 120.500 -0.457 0.000 2.117 727 R HA -0.124 4.216 4.340 0.000 0.000 0.243 727 R C 2.624 178.867 176.300 -0.095 0.000 1.143 727 R CA 1.405 57.223 56.100 -0.469 0.000 0.968 727 R CB -1.010 28.644 30.300 -1.077 0.000 0.863 727 R HN 0.276 nan 8.270 nan 0.000 0.444 728 I N 0.246 120.873 120.570 0.094 0.000 2.163 728 I HA -0.279 3.891 4.170 0.000 0.000 0.243 728 I C 2.130 178.330 176.117 0.138 0.000 1.085 728 I CA 1.523 62.959 61.300 0.228 0.000 1.347 728 I CB -0.583 37.476 38.000 0.098 0.000 1.044 728 I HN 0.199 nan 8.210 nan 0.000 0.408 729 T N 0.647 115.219 114.554 0.030 0.000 2.674 729 T HA -0.135 4.216 4.350 0.000 0.000 0.265 729 T C 2.057 176.804 174.700 0.078 0.000 1.039 729 T CA 1.446 63.583 62.100 0.060 0.000 1.150 729 T CB -0.447 68.379 68.868 -0.069 0.000 0.864 729 T HN 0.086 nan 8.240 nan 0.000 0.427 730 V N 2.083 121.982 119.914 -0.026 0.000 2.252 730 V HA -0.256 3.864 4.120 0.000 0.000 0.249 730 V C 2.952 179.087 176.094 0.068 0.000 1.056 730 V CA 1.916 64.205 62.300 -0.019 0.000 1.022 730 V CB -1.393 30.377 31.823 -0.089 0.000 0.641 730 V HN 0.570 nan 8.190 nan 0.000 0.445 731 A N -1.218 121.666 122.820 0.108 0.000 1.948 731 A HA -0.319 4.001 4.320 0.000 0.000 0.220 731 A C 1.930 179.623 177.584 0.181 0.000 1.177 731 A CA 2.378 54.507 52.037 0.153 0.000 0.636 731 A CB -0.911 18.248 19.000 0.265 0.000 0.815 731 A HN 0.769 nan 8.150 nan 0.000 0.449 732 W N -0.162 121.159 121.300 0.036 0.000 2.381 732 W HA -0.196 4.464 4.660 0.001 0.000 0.321 732 W C 2.517 179.068 176.519 0.054 0.000 1.196 732 W CA 1.936 59.327 57.345 0.077 0.000 1.304 732 W CB -0.834 28.737 29.460 0.184 0.000 1.166 732 W HN 0.333 nan 8.180 nan 0.000 0.473 733 C N 1.268 120.840 119.300 0.454 0.000 2.385 733 C HA -0.286 4.175 4.460 0.000 0.000 0.275 733 C C 2.649 177.620 174.990 -0.032 0.000 1.199 733 C CA 1.880 60.997 59.018 0.166 0.000 1.782 733 C CB -1.291 26.520 27.740 0.118 0.000 2.068 733 C HN 0.383 nan 8.230 nan 0.000 0.471 734 K N 0.712 121.095 120.400 -0.028 0.000 1.984 734 K HA -0.120 4.200 4.320 0.000 0.000 0.209 734 K C 2.578 179.080 176.600 -0.164 0.000 1.046 734 K CA 2.005 58.247 56.287 -0.075 0.000 0.934 734 K CB -0.383 32.088 32.500 -0.049 0.000 0.717 734 K HN 0.523 nan 8.250 nan 0.000 0.438 735 K N 0.900 121.142 120.400 -0.264 0.000 2.032 735 K HA -0.181 4.140 4.320 0.000 0.000 0.209 735 K C 1.608 177.818 176.600 -0.649 0.000 1.048 735 K CA 1.888 57.870 56.287 -0.509 0.000 0.927 735 K CB -1.465 30.613 32.500 -0.704 0.000 0.712 735 K HN 0.427 nan 8.250 nan 0.000 0.441 736 W N -0.084 120.987 121.300 -0.381 0.000 3.345 736 W HA 0.321 4.981 4.660 0.000 0.000 0.282 736 W C 1.239 177.551 176.519 -0.345 0.000 1.302 736 W CA 0.009 57.072 57.345 -0.469 0.000 1.724 736 W CB 0.152 29.062 29.460 -0.918 0.000 1.104 736 W HN 0.584 nan 8.180 nan 0.000 0.694 737 G N 1.530 110.293 108.800 -0.061 0.000 2.338 737 G HA2 -0.249 3.711 3.960 0.000 0.000 0.296 737 G HA3 -0.249 3.711 3.960 0.000 0.000 0.296 737 G C -0.539 174.330 174.900 -0.052 0.000 1.040 737 G CA 0.081 45.154 45.100 -0.044 0.000 1.004 737 G HN 0.073 nan 8.290 nan 0.000 0.509 738 V N 1.808 121.674 119.914 -0.080 0.000 2.417 738 V HA 0.517 4.637 4.120 0.000 0.000 0.291 738 V C -1.396 174.686 176.094 -0.020 0.000 1.024 738 V CA -1.796 60.471 62.300 -0.055 0.000 0.861 738 V CB 2.065 33.844 31.823 -0.073 0.000 0.985 738 V HN 0.306 nan 8.190 nan 0.000 0.436 739 P HA 0.235 nan 4.420 nan 0.000 0.271 739 P C 0.989 178.269 177.300 -0.034 0.000 1.220 739 P CA 0.036 63.125 63.100 -0.018 0.000 0.768 739 P CB 1.233 32.926 31.700 -0.011 0.000 0.848 740 I N 2.189 122.734 120.570 -0.042 0.000 2.335 740 I HA -0.291 3.880 4.170 0.000 0.000 0.251 740 I C 2.710 178.791 176.117 -0.060 0.000 1.129 740 I CA 2.101 63.345 61.300 -0.093 0.000 1.402 740 I CB -1.119 36.857 38.000 -0.039 0.000 1.069 740 I HN 0.379 nan 8.210 nan 0.000 0.424 741 E N 1.536 121.733 120.200 -0.005 0.000 2.331 741 E HA -0.243 4.107 4.350 0.000 0.000 0.199 741 E C 2.239 178.844 176.600 0.007 0.000 1.008 741 E CA 1.784 58.197 56.400 0.021 0.000 0.843 741 E CB -0.941 28.773 29.700 0.023 0.000 0.761 741 E HN 0.684 nan 8.360 nan 0.000 0.507 742 K N -0.348 120.037 120.400 -0.025 0.000 2.404 742 K HA 0.574 4.895 4.320 0.000 0.000 0.194 742 K C 1.759 178.320 176.600 -0.067 0.000 1.023 742 K CA 0.702 56.973 56.287 -0.026 0.000 1.094 742 K CB -0.065 32.425 32.500 -0.017 0.000 0.841 742 K HN 0.514 nan 8.250 nan 0.000 0.523 743 I N -1.159 119.331 120.570 -0.133 0.000 4.456 743 I HA 0.302 4.473 4.170 0.000 0.000 0.329 743 I C -0.669 175.415 176.117 -0.054 0.000 1.313 743 I CA -0.235 60.908 61.300 -0.261 0.000 1.205 743 I CB 0.946 38.548 38.000 -0.663 0.000 1.179 743 I HN 0.180 nan 8.210 nan 0.000 0.419 744 Y N 1.214 121.506 120.300 -0.014 0.000 2.570 744 Y HA 0.379 4.929 4.550 0.000 0.000 0.345 744 Y C -0.207 175.716 175.900 0.038 0.000 1.014 744 Y CA -2.364 55.761 58.100 0.042 0.000 1.063 744 Y CB 0.967 39.475 38.460 0.080 0.000 1.272 744 Y HN 0.044 nan 8.280 nan 0.000 0.477 745 N N 0.048 118.868 118.700 0.199 0.000 2.489 745 N HA 0.274 5.014 4.740 0.000 0.000 0.284 745 N C 0.262 175.811 175.510 0.065 0.000 1.158 745 N CA -0.732 52.378 53.050 0.100 0.000 0.965 745 N CB 1.126 39.651 38.487 0.063 0.000 1.195 745 N HN 0.435 nan 8.380 nan 0.000 0.506 746 K N -0.373 120.056 120.400 0.047 0.000 2.117 746 K HA -0.268 4.052 4.320 0.000 0.000 0.215 746 K C 1.433 178.033 176.600 0.000 0.000 1.053 746 K CA 2.539 58.844 56.287 0.031 0.000 0.935 746 K CB -0.770 31.746 32.500 0.026 0.000 0.719 746 K HN 0.625 nan 8.250 nan 0.000 0.460 747 T N 1.389 115.930 114.554 -0.021 0.000 2.622 747 T HA -0.200 4.150 4.350 0.000 0.000 0.266 747 T C 1.939 176.545 174.700 -0.158 0.000 1.047 747 T CA 1.750 63.808 62.100 -0.070 0.000 1.159 747 T CB -0.249 68.583 68.868 -0.059 0.000 0.863 747 T HN 0.357 nan 8.240 nan 0.000 0.422 748 Q N 0.472 120.166 119.800 -0.176 0.000 2.084 748 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 748 Q C 2.642 178.446 176.000 -0.326 0.000 0.978 748 Q CA 1.123 56.699 55.803 -0.378 0.000 0.844 748 Q CB -0.218 28.279 28.738 -0.403 0.000 0.898 748 Q HN 0.483 nan 8.270 nan 0.000 0.426 749 R N 1.008 121.472 120.500 -0.059 0.000 2.073 749 R HA -0.148 4.192 4.340 0.000 0.000 0.234 749 R C 2.113 178.408 176.300 -0.008 0.000 1.134 749 R CA 1.445 57.593 56.100 0.080 0.000 0.952 749 R CB -0.320 30.052 30.300 0.121 0.000 0.850 749 R HN 0.396 nan 8.270 nan 0.000 0.433 750 E N 0.934 121.104 120.200 -0.050 0.000 2.058 750 E HA -0.223 4.127 4.350 0.000 0.000 0.194 750 E C 2.068 178.614 176.600 -0.091 0.000 0.997 750 E CA 1.250 57.624 56.400 -0.044 0.000 0.801 750 E CB -0.061 29.618 29.700 -0.034 0.000 0.746 750 E HN 0.257 nan 8.360 nan 0.000 0.450 751 K N 0.400 120.651 120.400 -0.248 0.000 2.026 751 K HA -0.132 4.188 4.320 0.000 0.000 0.208 751 K C 1.049 177.494 176.600 -0.259 0.000 1.048 751 K CA 1.186 57.264 56.287 -0.348 0.000 0.929 751 K CB -0.049 32.006 32.500 -0.742 0.000 0.713 751 K HN 0.030 nan 8.250 nan 0.000 0.439 752 F N 0.866 120.781 119.950 -0.059 0.000 2.663 752 F HA 0.289 4.817 4.527 0.000 0.000 0.299 752 F C 1.662 177.285 175.800 -0.296 0.000 1.143 752 F CA -0.163 57.691 58.000 -0.243 0.000 1.387 752 F CB -0.444 38.378 39.000 -0.296 0.000 1.019 752 F HN 0.085 nan 8.300 nan 0.000 0.523 753 A N 1.924 124.758 122.820 0.025 0.000 1.917 753 A HA -0.214 4.107 4.320 0.000 0.000 0.219 753 A C 2.197 179.794 177.584 0.021 0.000 1.182 753 A CA 1.975 54.034 52.037 0.036 0.000 0.633 753 A CB -1.232 17.810 19.000 0.071 0.000 0.819 753 A HN 0.684 nan 8.150 nan 0.000 0.448 754 W N -0.532 120.822 121.300 0.090 0.000 2.311 754 W HA -0.188 4.472 4.660 0.000 0.000 0.326 754 W C 2.171 178.732 176.519 0.070 0.000 1.239 754 W CA 1.635 59.017 57.345 0.061 0.000 1.258 754 W CB -1.665 27.837 29.460 0.070 0.000 1.165 754 W HN 0.407 nan 8.180 nan 0.000 0.466 755 A N 1.748 123.986 122.820 -0.970 0.000 1.892 755 A HA -0.197 4.123 4.320 0.000 0.000 0.218 755 A C 2.268 179.626 177.584 -0.377 0.000 1.188 755 A CA 2.841 54.320 52.037 -0.930 0.000 0.631 755 A CB -1.196 16.943 19.000 -1.434 0.000 0.822 755 A HN 0.414 nan 8.150 nan 0.000 0.447 756 I N -0.370 120.043 120.570 -0.261 0.000 2.118 756 I HA -0.315 3.855 4.170 0.000 0.000 0.241 756 I C 2.378 178.456 176.117 -0.064 0.000 1.070 756 I CA 2.149 63.386 61.300 -0.104 0.000 1.327 756 I CB -0.523 37.462 38.000 -0.025 0.000 1.034 756 I HN 0.448 nan 8.210 nan 0.000 0.405 757 D N 1.272 121.649 120.400 -0.038 0.000 2.117 757 D HA -0.205 4.435 4.640 0.000 0.000 0.197 757 D C 1.744 178.042 176.300 -0.004 0.000 0.987 757 D CA 1.265 55.261 54.000 -0.007 0.000 0.829 757 D CB -0.050 40.760 40.800 0.017 0.000 0.961 757 D HN 0.415 nan 8.370 nan 0.000 0.460 758 M N -1.055 118.544 119.600 -0.002 0.000 2.738 758 M HA 0.536 5.016 4.480 0.000 0.000 0.295 758 M C -0.455 175.843 176.300 -0.004 0.000 1.266 758 M CA -0.469 54.842 55.300 0.018 0.000 0.985 758 M CB 1.312 33.950 32.600 0.065 0.000 1.365 758 M HN -0.109 nan 8.290 nan 0.000 0.492 759 A N 0.499 123.293 122.820 -0.044 0.000 2.273 759 A HA 0.670 4.990 4.320 0.000 0.000 0.315 759 A C -0.280 177.309 177.584 0.009 0.000 1.256 759 A CA -0.076 51.925 52.037 -0.059 0.000 0.851 759 A CB -0.185 18.728 19.000 -0.146 0.000 1.172 759 A HN 0.656 nan 8.150 nan 0.000 0.508 760 D N 1.223 121.665 120.400 0.069 0.000 2.372 760 D HA 0.244 4.884 4.640 0.000 0.000 0.243 760 D C 0.873 177.220 176.300 0.079 0.000 1.121 760 D CA 0.276 54.320 54.000 0.074 0.000 0.898 760 D CB 0.398 41.257 40.800 0.098 0.000 1.202 760 D HN 0.803 nan 8.370 nan 0.000 0.428 761 E N -0.178 120.038 120.200 0.027 0.000 2.160 761 E HA -0.176 4.174 4.350 0.000 0.000 0.195 761 E C 1.478 178.088 176.600 0.017 0.000 0.991 761 E CA 1.505 57.900 56.400 -0.007 0.000 0.810 761 E CB -0.068 29.593 29.700 -0.066 0.000 0.742 761 E HN 0.701 nan 8.360 nan 0.000 0.466 762 D N 0.011 120.434 120.400 0.039 0.000 2.538 762 D HA 0.006 4.646 4.640 0.000 0.000 0.234 762 D C -0.189 176.172 176.300 0.101 0.000 1.191 762 D CA -0.386 53.639 54.000 0.042 0.000 0.828 762 D CB -0.547 40.261 40.800 0.013 0.000 0.981 762 D HN 0.228 nan 8.370 nan 0.000 0.490 763 Y N 0.671 120.994 120.300 0.038 0.000 2.425 763 Y HA 0.398 4.948 4.550 0.000 0.000 0.331 763 Y C 0.347 176.300 175.900 0.089 0.000 1.157 763 Y CA -0.030 58.112 58.100 0.069 0.000 1.372 763 Y CB 0.528 39.038 38.460 0.083 0.000 1.253 763 Y HN 0.230 nan 8.280 nan 0.000 0.536 764 E N 7.360 127.195 120.200 -0.609 0.000 2.241 764 E HA 0.402 4.752 4.350 0.000 0.000 0.263 764 E C -1.448 174.691 176.600 -0.768 0.000 0.882 764 E CA -0.793 55.320 56.400 -0.477 0.000 0.769 764 E CB 0.867 30.456 29.700 -0.186 0.000 1.185 764 E HN 0.693 nan 8.360 nan 0.000 0.415 765 F N 0.000 119.516 119.950 -0.724 0.000 2.286 765 F HA 0.000 4.527 4.527 0.000 0.000 0.279 765 F CA 0.000 57.768 58.000 -0.387 0.000 1.383 765 F CB 0.000 38.961 39.000 -0.065 0.000 1.145 765 F HN 0.000 nan 8.300 nan 0.000 0.574