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 3d12_1_A DATA FIRST_RESID 176 DATA SEQUENCE EGVSNLVGLP NNIcLQKTSN QILKPKLISY TLPVVGQSGT cITDPLLAMD DATA SEQUENCE EGYFAYSHLE RIGScSRGVS KQRIIGVGEV LDRGDEVPSL FMTNVWTPPN DATA SEQUENCE PNTVYHcSAV YNNEFYYVLc AVSTVGDPIL NSTYWSGSLM MTRLAVKPKS DATA SEQUENCE NGGGYNQHQL ALRSIEKGRY DKVMPYGPSG IKQGDTLYFP AVGFLVRTEF DATA SEQUENCE KYNDSNcPIT KcQYSKPENc RLSMGIRPNS HYILRSGLLK YNLSDGENPK DATA SEQUENCE VVFIEISDQR LSIGSPSKIY DSLGQPVFYQ ASFSWDTMIK FGDVLTVNPL DATA SEQUENCE VVNWRNNTVI SRPGQSQcPR FNTcPEIcWE GVYNDAFLID RINWISAGVF DATA SEQUENCE LDSNQTAENP VFTVFKDNEI LYRAQLASED TNAQKTITNc FLLKNKIWcI DATA SEQUENCE SLVEIYDTGD NVIRPKLFAV KIPEQcTA 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 176 E HA 0.000 nan 4.350 nan 0.000 0.291 176 E C 0.000 176.535 176.600 -0.108 0.000 1.382 176 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 176 E CB 0.000 29.622 29.700 -0.130 0.000 0.812 177 G N 1.298 110.033 108.800 -0.108 0.000 3.627 177 G HA2 0.363 4.323 3.960 0.000 0.000 0.295 177 G HA3 0.363 4.323 3.960 0.000 0.000 0.295 177 G C -0.727 174.114 174.900 -0.099 0.000 2.784 177 G CA -0.320 44.719 45.100 -0.101 0.000 0.644 177 G HN 0.160 nan 8.290 nan 0.000 0.341 178 V N 1.890 121.707 119.914 -0.162 0.000 2.407 178 V HA 0.762 4.882 4.120 0.000 0.000 0.278 178 V C 0.644 176.658 176.094 -0.133 0.000 1.037 178 V CA -0.305 61.889 62.300 -0.177 0.000 0.900 178 V CB 1.216 32.795 31.823 -0.407 0.000 0.983 178 V HN 0.876 nan 8.190 nan 0.000 0.459 179 S N 3.991 119.680 115.700 -0.018 0.000 2.638 179 S HA 0.568 5.038 4.470 0.000 0.000 0.302 179 S C -0.268 174.397 174.600 0.109 0.000 1.096 179 S CA -0.969 57.245 58.200 0.024 0.000 0.953 179 S CB 1.525 64.751 63.200 0.043 0.000 1.107 179 S HN 0.587 nan 8.310 nan 0.000 0.503 180 N N 0.601 119.374 118.700 0.122 0.000 2.305 180 N HA 0.120 4.860 4.740 0.000 0.000 0.232 180 N C -0.481 175.147 175.510 0.197 0.000 1.274 180 N CA -0.289 52.874 53.050 0.187 0.000 0.870 180 N CB -0.281 38.316 38.487 0.184 0.000 1.105 180 N HN 0.663 nan 8.380 nan 0.000 0.436 181 L N 2.223 123.586 121.223 0.233 0.000 2.385 181 L HA 0.332 4.672 4.340 0.000 0.000 0.281 181 L C -0.639 176.324 176.870 0.156 0.000 1.106 181 L CA -0.161 54.797 54.840 0.197 0.000 0.856 181 L CB -0.326 41.873 42.059 0.232 0.000 1.186 181 L HN 0.328 nan 8.230 nan 0.000 0.453 182 V N 2.770 122.752 119.914 0.114 0.000 3.178 182 V HA 0.992 5.112 4.120 0.000 0.000 0.302 182 V C 0.522 176.654 176.094 0.063 0.000 1.262 182 V CA -0.340 62.011 62.300 0.085 0.000 1.030 182 V CB 0.661 32.536 31.823 0.086 0.000 1.074 182 V HN 1.152 nan 8.190 nan 0.000 0.438 183 G N 1.405 110.234 108.800 0.047 0.000 2.583 183 G HA2 -0.214 3.747 3.960 0.000 0.000 0.292 183 G HA3 -0.214 3.747 3.960 0.000 0.000 0.292 183 G C -0.375 174.544 174.900 0.032 0.000 1.203 183 G CA 0.447 45.569 45.100 0.037 0.000 0.987 183 G HN 1.442 nan 8.290 nan 0.000 0.554 184 L N 2.301 123.543 121.223 0.032 0.000 2.337 184 L HA 0.426 4.766 4.340 0.000 0.000 0.269 184 L C -1.906 174.984 176.870 0.033 0.000 1.018 184 L CA -1.663 53.194 54.840 0.028 0.000 0.876 184 L CB 1.630 43.703 42.059 0.023 0.000 1.236 184 L HN 0.373 nan 8.230 nan 0.000 0.436 185 P HA 0.240 nan 4.420 nan 0.000 0.293 185 P C -0.461 176.858 177.300 0.032 0.000 1.304 185 P CA -0.796 62.328 63.100 0.041 0.000 0.767 185 P CB 0.496 32.223 31.700 0.046 0.000 1.247 186 N N 0.582 119.302 118.700 0.033 0.000 2.292 186 N HA -0.023 4.717 4.740 0.000 0.000 0.242 186 N C 0.173 175.692 175.510 0.015 0.000 1.243 186 N CA 0.523 53.587 53.050 0.023 0.000 0.851 186 N CB -0.424 38.077 38.487 0.023 0.000 1.093 186 N HN 0.296 nan 8.380 nan 0.000 0.450 187 N N 1.080 119.787 118.700 0.012 0.000 2.479 187 N HA 0.157 4.897 4.740 0.000 0.000 0.257 187 N C 0.074 175.587 175.510 0.006 0.000 1.232 187 N CA 0.123 53.180 53.050 0.011 0.000 0.920 187 N CB 0.613 39.106 38.487 0.011 0.000 1.105 187 N HN 0.498 nan 8.380 nan 0.000 0.444 188 I N -2.370 118.212 120.570 0.019 0.000 2.797 188 I HA 0.387 4.557 4.170 0.000 0.000 0.307 188 I C 0.185 176.333 176.117 0.052 0.000 1.033 188 I CA -1.160 60.159 61.300 0.031 0.000 1.071 188 I CB 1.712 39.749 38.000 0.060 0.000 1.255 188 I HN 0.341 nan 8.210 nan 0.000 0.445 189 c N 4.971 123.601 118.600 0.051 0.000 2.638 189 c HA 0.233 4.803 4.570 0.000 0.000 0.410 189 c C 1.355 175.560 174.090 0.192 0.000 1.404 189 c CA -0.073 56.282 56.329 0.042 0.000 1.651 189 c CB -1.336 41.060 42.510 -0.189 0.000 2.495 189 c HN 0.788 nan 8.230 nan 0.000 0.606 190 L N 4.650 125.950 121.223 0.127 0.000 2.667 190 L HA 0.187 4.527 4.340 0.000 0.000 0.232 190 L C 0.909 177.865 176.870 0.143 0.000 1.138 190 L CA 0.136 55.056 54.840 0.134 0.000 0.921 190 L CB -0.609 41.499 42.059 0.082 0.000 1.180 190 L HN 0.668 nan 8.230 nan 0.000 0.487 191 Q N 1.395 121.288 119.800 0.155 0.000 2.230 191 Q HA 0.238 4.578 4.340 0.000 0.000 0.248 191 Q C -0.363 175.765 176.000 0.214 0.000 0.915 191 Q CA -0.196 55.688 55.803 0.135 0.000 0.900 191 Q CB 2.167 30.949 28.738 0.073 0.000 1.229 191 Q HN 0.014 nan 8.270 nan 0.000 0.439 192 K N 0.598 121.096 120.400 0.163 0.000 2.322 192 K HA 0.323 4.643 4.320 0.000 0.000 0.283 192 K C -0.489 176.199 176.600 0.146 0.000 1.042 192 K CA 0.085 56.479 56.287 0.178 0.000 0.958 192 K CB 0.649 33.222 32.500 0.122 0.000 0.984 192 K HN 0.602 nan 8.250 nan 0.000 0.473 193 T N 1.033 115.691 114.554 0.174 0.000 2.792 193 T HA 0.311 4.661 4.350 0.000 0.000 0.303 193 T C -0.197 174.567 174.700 0.106 0.000 1.310 193 T CA -0.641 61.519 62.100 0.100 0.000 1.007 193 T CB 1.350 70.239 68.868 0.034 0.000 1.335 193 T HN 0.536 nan 8.240 nan 0.000 0.504 194 S N 1.013 116.750 115.700 0.062 0.000 2.540 194 S HA 0.259 4.729 4.470 0.000 0.000 0.222 194 S C 0.430 175.053 174.600 0.039 0.000 1.008 194 S CA -0.525 57.709 58.200 0.058 0.000 0.939 194 S CB -0.104 63.120 63.200 0.042 0.000 0.865 194 S HN 0.709 nan 8.310 nan 0.000 0.499 195 N N 3.179 121.887 118.700 0.014 0.000 2.492 195 N HA 0.083 4.823 4.740 0.000 0.000 0.262 195 N C 0.000 175.503 175.510 -0.013 0.000 1.202 195 N CA 0.115 53.158 53.050 -0.012 0.000 0.926 195 N CB 0.165 38.627 38.487 -0.042 0.000 1.078 195 N HN 0.138 nan 8.380 nan 0.000 0.454 196 Q N 2.085 121.880 119.800 -0.009 0.000 3.151 196 Q HA 0.053 4.394 4.340 0.000 0.000 0.277 196 Q C 1.218 177.198 176.000 -0.035 0.000 1.343 196 Q CA -0.013 55.787 55.803 -0.005 0.000 0.925 196 Q CB -0.490 28.248 28.738 0.000 0.000 1.771 196 Q HN 0.662 nan 8.270 nan 0.000 0.514 197 I N -3.138 117.391 120.570 -0.069 0.000 3.059 197 I HA 0.044 4.214 4.170 0.000 0.000 0.270 197 I C 0.385 176.441 176.117 -0.101 0.000 1.238 197 I CA 0.245 61.470 61.300 -0.126 0.000 1.478 197 I CB 0.173 38.020 38.000 -0.255 0.000 1.097 197 I HN 0.083 nan 8.210 nan 0.000 0.455 198 L N 3.022 124.228 121.223 -0.027 0.000 2.265 198 L HA 0.362 4.702 4.340 0.000 0.000 0.288 198 L C -0.220 176.619 176.870 -0.052 0.000 1.058 198 L CA -0.035 54.796 54.840 -0.015 0.000 0.809 198 L CB 1.011 43.143 42.059 0.121 0.000 1.179 198 L HN 0.125 nan 8.230 nan 0.000 0.429 199 K N 4.486 124.824 120.400 -0.103 0.000 2.624 199 K HA 0.371 4.691 4.320 0.000 0.000 0.200 199 K C -2.492 174.059 176.600 -0.082 0.000 1.036 199 K CA -1.703 54.540 56.287 -0.073 0.000 1.029 199 K CB 0.848 33.315 32.500 -0.054 0.000 1.317 199 K HN 0.234 nan 8.250 nan 0.000 0.555 200 P HA -0.015 nan 4.420 nan 0.000 0.267 200 P C -0.863 176.471 177.300 0.057 0.000 1.200 200 P CA -0.086 62.982 63.100 -0.053 0.000 0.772 200 P CB 0.590 32.276 31.700 -0.022 0.000 0.855 201 K N 1.671 122.130 120.400 0.099 0.000 2.371 201 K HA 0.516 4.836 4.320 0.000 0.000 0.251 201 K C -0.927 175.678 176.600 0.008 0.000 0.934 201 K CA -1.135 55.197 56.287 0.075 0.000 0.798 201 K CB 1.785 34.352 32.500 0.110 0.000 1.204 201 K HN 0.190 nan 8.250 nan 0.000 0.427 202 L N 3.796 124.965 121.223 -0.091 0.000 2.349 202 L HA 0.286 4.626 4.340 0.000 0.000 0.275 202 L C 0.569 177.361 176.870 -0.129 0.000 1.115 202 L CA 0.202 54.889 54.840 -0.255 0.000 0.820 202 L CB 0.576 42.470 42.059 -0.276 0.000 1.135 202 L HN 0.833 nan 8.230 nan 0.000 0.445 203 I N -0.892 119.610 120.570 -0.113 0.000 4.453 203 I HA 0.151 4.321 4.170 0.000 0.000 0.342 203 I C 0.887 177.046 176.117 0.069 0.000 1.341 203 I CA 0.064 61.419 61.300 0.092 0.000 1.217 203 I CB 0.508 38.490 38.000 -0.031 0.000 1.545 203 I HN 0.511 nan 8.210 nan 0.000 0.557 204 S N 2.384 118.067 115.700 -0.030 0.000 2.380 204 S HA -0.289 4.181 4.470 0.000 0.000 0.229 204 S C 1.874 176.438 174.600 -0.059 0.000 1.043 204 S CA 2.431 60.572 58.200 -0.098 0.000 1.038 204 S CB -0.895 62.233 63.200 -0.120 0.000 0.872 204 S HN 0.819 nan 8.310 nan 0.000 0.456 205 Y N 3.342 123.519 120.300 -0.206 0.000 2.193 205 Y HA -0.175 4.375 4.550 0.000 0.000 0.285 205 Y C 2.461 178.240 175.900 -0.202 0.000 1.166 205 Y CA 1.093 59.092 58.100 -0.169 0.000 1.181 205 Y CB -2.353 36.032 38.460 -0.125 0.000 0.976 205 Y HN 0.372 nan 8.280 nan 0.000 0.520 206 T N -1.529 112.346 114.554 -1.132 0.000 2.897 206 T HA -0.152 4.198 4.350 0.000 0.000 0.271 206 T C 0.712 174.998 174.700 -0.690 0.000 1.084 206 T CA 1.015 62.470 62.100 -1.075 0.000 1.123 206 T CB -0.560 67.505 68.868 -1.339 0.000 0.865 206 T HN 0.256 nan 8.240 nan 0.000 0.496 207 L N 3.969 124.875 121.223 -0.527 0.000 2.371 207 L HA 0.455 4.796 4.340 0.000 0.000 0.262 207 L C -2.542 174.159 176.870 -0.283 0.000 1.054 207 L CA -2.742 51.847 54.840 -0.420 0.000 0.924 207 L CB 0.945 42.678 42.059 -0.543 0.000 1.295 207 L HN -0.095 nan 8.230 nan 0.000 0.441 208 P HA 0.146 nan 4.420 nan 0.000 0.265 208 P C -1.062 176.194 177.300 -0.073 0.000 1.193 208 P CA 0.140 63.179 63.100 -0.101 0.000 0.765 208 P CB 1.102 32.764 31.700 -0.065 0.000 0.823 209 V N 1.045 120.941 119.914 -0.030 0.000 2.888 209 V HA 0.662 4.782 4.120 0.000 0.000 0.309 209 V C -0.119 175.983 176.094 0.013 0.000 1.114 209 V CA -0.861 61.450 62.300 0.018 0.000 0.940 209 V CB 1.791 33.639 31.823 0.042 0.000 1.021 209 V HN 0.326 nan 8.190 nan 0.000 0.426 210 V N 0.741 120.669 119.914 0.024 0.000 3.184 210 V HA 1.089 5.210 4.120 0.000 0.000 0.308 210 V C 0.598 176.687 176.094 -0.008 0.000 1.243 210 V CA -0.265 62.038 62.300 0.006 0.000 1.058 210 V CB 1.601 33.428 31.823 0.008 0.000 1.183 210 V HN 1.899 nan 8.190 nan 0.000 0.471 211 G N 0.304 109.095 108.800 -0.016 0.000 2.350 211 G HA2 0.282 4.242 3.960 0.000 0.000 0.274 211 G HA3 0.282 4.242 3.960 0.000 0.000 0.274 211 G C -1.296 173.586 174.900 -0.029 0.000 1.621 211 G CA -0.930 44.152 45.100 -0.030 0.000 0.935 211 G HN 0.609 nan 8.290 nan 0.000 0.694 212 Q N 0.613 120.396 119.800 -0.028 0.000 2.584 212 Q HA 0.561 4.901 4.340 0.000 0.000 0.235 212 Q C 1.256 177.237 176.000 -0.032 0.000 1.079 212 Q CA 0.092 55.880 55.803 -0.026 0.000 0.977 212 Q CB 0.236 28.960 28.738 -0.023 0.000 1.293 212 Q HN 0.628 nan 8.270 nan 0.000 0.553 213 S N -0.081 115.602 115.700 -0.027 0.000 2.566 213 S HA 0.315 4.785 4.470 0.000 0.000 0.280 213 S C 1.162 175.739 174.600 -0.038 0.000 1.343 213 S CA 0.640 58.822 58.200 -0.030 0.000 1.036 213 S CB -0.100 63.087 63.200 -0.021 0.000 0.866 213 S HN 0.903 nan 8.310 nan 0.000 0.526 214 G N 1.665 110.437 108.800 -0.047 0.000 2.175 214 G HA2 -0.256 3.704 3.960 0.000 0.000 0.265 214 G HA3 -0.256 3.704 3.960 0.000 0.000 0.265 214 G C 0.243 175.102 174.900 -0.068 0.000 0.979 214 G CA 0.599 45.666 45.100 -0.055 0.000 0.663 214 G HN 0.749 nan 8.290 nan 0.000 0.533 215 T N 0.023 114.533 114.554 -0.073 0.000 2.889 215 T HA 0.485 4.835 4.350 0.000 0.000 0.291 215 T C -0.043 174.587 174.700 -0.117 0.000 0.995 215 T CA 0.449 62.498 62.100 -0.085 0.000 1.092 215 T CB 1.517 70.341 68.868 -0.074 0.000 0.954 215 T HN 0.752 nan 8.240 nan 0.000 0.506 216 c N 6.012 124.534 118.600 -0.130 0.000 2.397 216 c HA 0.677 5.247 4.570 0.000 0.000 0.325 216 c C -0.633 173.354 174.090 -0.171 0.000 1.201 216 c CA -0.922 55.312 56.329 -0.158 0.000 1.377 216 c CB -1.014 41.404 42.510 -0.154 0.000 2.038 216 c HN 0.872 nan 8.230 nan 0.000 0.457 217 I N 6.785 127.237 120.570 -0.196 0.000 2.312 217 I HA 0.473 4.643 4.170 0.000 0.000 0.290 217 I C 0.755 176.763 176.117 -0.182 0.000 1.008 217 I CA 0.571 61.706 61.300 -0.275 0.000 1.226 217 I CB 1.623 39.395 38.000 -0.381 0.000 1.371 217 I HN 0.864 nan 8.210 nan 0.000 0.468 218 T N 0.147 114.608 114.554 -0.155 0.000 2.626 218 T HA 0.385 4.735 4.350 0.000 0.000 0.279 218 T C -0.264 174.396 174.700 -0.067 0.000 0.983 218 T CA -0.791 61.258 62.100 -0.085 0.000 1.059 218 T CB 0.986 69.812 68.868 -0.069 0.000 1.396 218 T HN 0.425 nan 8.240 nan 0.000 0.519 219 D N 2.243 122.607 120.400 -0.059 0.000 2.802 219 D HA -0.084 4.556 4.640 0.000 0.000 0.229 219 D C -2.696 173.549 176.300 -0.092 0.000 1.203 219 D CA 0.067 54.022 54.000 -0.075 0.000 0.712 219 D CB -0.718 40.027 40.800 -0.092 0.000 0.973 219 D HN 0.383 nan 8.370 nan 0.000 0.407 220 P HA 0.353 nan 4.420 nan 0.000 0.292 220 P C -0.441 176.762 177.300 -0.163 0.000 1.287 220 P CA -0.659 62.365 63.100 -0.126 0.000 0.800 220 P CB 1.190 32.870 31.700 -0.033 0.000 0.945 221 L N 4.237 125.306 121.223 -0.256 0.000 2.346 221 L HA 0.739 5.079 4.340 0.000 0.000 0.276 221 L C -1.501 175.302 176.870 -0.112 0.000 1.006 221 L CA -1.138 53.601 54.840 -0.168 0.000 0.817 221 L CB 1.653 43.624 42.059 -0.146 0.000 1.272 221 L HN 0.208 nan 8.230 nan 0.000 0.421 222 L N 5.073 126.298 121.223 0.003 0.000 2.541 222 L HA 0.801 5.141 4.340 0.000 0.000 0.266 222 L C -1.135 175.807 176.870 0.119 0.000 0.966 222 L CA 0.038 54.936 54.840 0.097 0.000 0.871 222 L CB 1.632 43.762 42.059 0.119 0.000 1.232 222 L HN 0.692 nan 8.230 nan 0.000 0.408 223 A N 5.879 128.778 122.820 0.130 0.000 2.350 223 A HA 0.969 5.289 4.320 0.000 0.000 0.324 223 A C -0.930 176.834 177.584 0.300 0.000 1.118 223 A CA -0.571 51.582 52.037 0.194 0.000 0.783 223 A CB 1.442 20.523 19.000 0.136 0.000 1.236 223 A HN 0.686 nan 8.150 nan 0.000 0.457 224 M N 1.455 121.277 119.600 0.370 0.000 2.386 224 M HA 0.481 4.961 4.480 0.000 0.000 0.293 224 M C -1.866 174.652 176.300 0.363 0.000 1.120 224 M CA -0.446 55.071 55.300 0.361 0.000 0.909 224 M CB 2.695 35.436 32.600 0.235 0.000 1.661 224 M HN 0.758 nan 8.290 nan 0.000 0.452 225 D N 1.506 122.075 120.400 0.281 0.000 2.795 225 D HA 0.192 4.832 4.640 0.000 0.000 0.206 225 D C -1.053 175.277 176.300 0.050 0.000 1.278 225 D CA 0.139 54.261 54.000 0.204 0.000 0.839 225 D CB 1.296 42.254 40.800 0.263 0.000 1.700 225 D HN 0.754 nan 8.370 nan 0.000 0.549 226 E N 1.685 121.934 120.200 0.082 0.000 2.328 226 E HA -0.189 4.161 4.350 0.000 0.000 0.233 226 E C 0.703 177.194 176.600 -0.181 0.000 1.219 226 E CA 0.901 57.321 56.400 0.032 0.000 0.717 226 E CB -1.285 28.523 29.700 0.180 0.000 1.210 226 E HN 0.923 nan 8.360 nan 0.000 0.381 227 G N -1.276 107.371 108.800 -0.255 0.000 2.160 227 G HA2 -0.330 3.630 3.960 0.000 0.000 0.244 227 G HA3 -0.330 3.630 3.960 0.000 0.000 0.244 227 G C -0.334 174.160 174.900 -0.676 0.000 1.022 227 G CA 0.662 45.485 45.100 -0.463 0.000 0.741 227 G HN 0.344 nan 8.290 nan 0.000 0.508 228 Y N -1.155 119.041 120.300 -0.174 0.000 2.634 228 Y HA 0.782 5.332 4.550 0.000 0.000 0.340 228 Y C 0.109 176.108 175.900 0.165 0.000 1.058 228 Y CA -1.431 56.596 58.100 -0.121 0.000 1.081 228 Y CB 1.574 39.799 38.460 -0.391 0.000 1.295 228 Y HN 0.501 nan 8.280 nan 0.000 0.487 229 F N -0.351 119.797 119.950 0.330 0.000 2.591 229 F HA 0.955 5.482 4.527 0.000 0.000 0.309 229 F C -1.341 174.419 175.800 -0.067 0.000 1.098 229 F CA -1.620 56.486 58.000 0.177 0.000 0.937 229 F CB 0.886 39.916 39.000 0.050 0.000 1.250 229 F HN 0.549 nan 8.300 nan 0.000 0.447 230 A N 3.054 125.712 122.820 -0.270 0.000 2.325 230 A HA 0.777 5.097 4.320 0.000 0.000 0.333 230 A C -2.141 175.551 177.584 0.180 0.000 1.155 230 A CA -0.722 51.075 52.037 -0.399 0.000 0.814 230 A CB 0.952 19.378 19.000 -0.956 0.000 1.206 230 A HN 1.125 nan 8.150 nan 0.000 0.482 231 Y N 0.833 121.169 120.300 0.061 0.000 2.544 231 Y HA 0.623 5.173 4.550 0.000 0.000 0.342 231 Y C -0.382 175.518 175.900 0.001 0.000 1.062 231 Y CA -0.240 57.910 58.100 0.083 0.000 1.023 231 Y CB 1.954 40.518 38.460 0.174 0.000 1.308 231 Y HN 0.857 nan 8.280 nan 0.000 0.457 232 S N 3.011 118.190 115.700 -0.868 0.000 2.579 232 S HA 0.808 5.278 4.470 0.000 0.000 0.272 232 S C -2.059 172.048 174.600 -0.821 0.000 1.141 232 S CA -0.395 57.410 58.200 -0.658 0.000 0.843 232 S CB 1.157 64.191 63.200 -0.278 0.000 1.122 232 S HN 1.125 nan 8.310 nan 0.000 0.468 233 H N 0.391 119.217 119.070 -0.406 0.000 2.950 233 H HA 0.695 5.251 4.556 0.000 0.000 0.307 233 H C -2.124 173.114 175.328 -0.150 0.000 1.403 233 H CA -0.888 55.004 56.048 -0.259 0.000 1.145 233 H CB 0.268 29.931 29.762 -0.165 0.000 1.844 233 H HN 0.621 nan 8.280 nan 0.000 0.515 234 L N 0.664 121.978 121.223 0.151 0.000 2.349 234 L HA 0.489 4.829 4.340 0.000 0.000 0.278 234 L C -0.525 176.292 176.870 -0.087 0.000 0.996 234 L CA -0.335 54.529 54.840 0.039 0.000 0.825 234 L CB 1.824 43.842 42.059 -0.067 0.000 1.243 234 L HN 0.848 nan 8.230 nan 0.000 0.412 235 E N 5.105 125.260 120.200 -0.074 0.000 2.089 235 E HA 0.340 4.690 4.350 0.000 0.000 0.284 235 E C -0.829 175.713 176.600 -0.096 0.000 1.023 235 E CA -0.502 55.814 56.400 -0.141 0.000 0.819 235 E CB 0.602 30.247 29.700 -0.091 0.000 1.076 235 E HN 0.588 nan 8.360 nan 0.000 0.396 236 R N 3.786 124.224 120.500 -0.103 0.000 2.474 236 R HA 0.448 4.788 4.340 0.000 0.000 0.295 236 R C -0.313 175.942 176.300 -0.075 0.000 0.980 236 R CA -0.729 55.324 56.100 -0.078 0.000 0.934 236 R CB 1.337 31.594 30.300 -0.072 0.000 1.101 236 R HN 0.492 nan 8.270 nan 0.000 0.469 237 I N 2.438 122.973 120.570 -0.058 0.000 2.306 237 I HA 0.411 4.581 4.170 0.000 0.000 0.288 237 I C 0.883 176.971 176.117 -0.047 0.000 1.036 237 I CA 0.225 61.493 61.300 -0.053 0.000 1.221 237 I CB 1.180 39.155 38.000 -0.042 0.000 1.385 237 I HN 0.956 nan 8.210 nan 0.000 0.472 238 G N 4.475 113.242 108.800 -0.054 0.000 2.178 238 G HA2 -0.106 3.854 3.960 0.000 0.000 0.147 238 G HA3 -0.106 3.854 3.960 0.000 0.000 0.147 238 G C -0.426 174.439 174.900 -0.059 0.000 1.245 238 G CA -0.150 44.922 45.100 -0.047 0.000 1.275 238 G HN 0.689 nan 8.290 nan 0.000 0.491 239 S N -0.486 115.186 115.700 -0.047 0.000 2.632 239 S HA 0.469 4.939 4.470 0.000 0.000 0.271 239 S C 1.317 175.881 174.600 -0.059 0.000 1.260 239 S CA 0.434 58.604 58.200 -0.051 0.000 1.010 239 S CB 1.330 64.513 63.200 -0.029 0.000 0.965 239 S HN 1.251 nan 8.310 nan 0.000 0.534 240 c N 1.745 120.303 118.600 -0.070 0.000 2.432 240 c HA 0.008 4.578 4.570 0.000 0.000 0.282 240 c C 2.801 176.869 174.090 -0.037 0.000 1.388 240 c CA 0.851 57.140 56.329 -0.067 0.000 1.777 240 c CB -1.780 40.686 42.510 -0.073 0.000 1.882 240 c HN 0.961 nan 8.230 nan 0.000 0.520 241 S N 0.572 116.258 115.700 -0.023 0.000 2.371 241 S HA 0.024 4.494 4.470 0.000 0.000 0.219 241 S C 1.636 176.238 174.600 0.003 0.000 1.040 241 S CA 0.567 58.764 58.200 -0.005 0.000 0.958 241 S CB -0.132 63.067 63.200 -0.001 0.000 0.860 241 S HN 0.628 nan 8.310 nan 0.000 0.487 242 R N 1.108 121.607 120.500 -0.003 0.000 2.549 242 R HA 0.268 4.609 4.340 0.000 0.000 0.344 242 R C 0.732 177.028 176.300 -0.006 0.000 0.979 242 R CA -0.090 56.012 56.100 0.004 0.000 1.140 242 R CB 0.668 30.973 30.300 0.009 0.000 1.377 242 R HN 0.345 nan 8.270 nan 0.000 0.541 243 G N 1.102 109.891 108.800 -0.020 0.000 2.554 243 G HA2 0.141 4.101 3.960 0.000 0.000 0.238 243 G HA3 0.141 4.101 3.960 0.000 0.000 0.238 243 G C 0.301 175.186 174.900 -0.025 0.000 1.259 243 G CA -0.366 44.717 45.100 -0.028 0.000 0.843 243 G HN -0.059 nan 8.290 nan 0.000 0.582 244 V N 1.363 121.262 119.914 -0.026 0.000 2.540 244 V HA 0.010 4.130 4.120 0.000 0.000 0.297 244 V C 0.967 177.039 176.094 -0.036 0.000 1.024 244 V CA 0.101 62.386 62.300 -0.025 0.000 1.105 244 V CB 0.942 32.752 31.823 -0.023 0.000 0.938 244 V HN 0.699 nan 8.190 nan 0.000 0.482 245 S N 5.109 120.786 115.700 -0.038 0.000 2.466 245 S HA 0.044 4.514 4.470 0.000 0.000 0.286 245 S C 1.123 175.690 174.600 -0.054 0.000 1.221 245 S CA -0.163 58.004 58.200 -0.056 0.000 1.091 245 S CB 0.339 63.495 63.200 -0.072 0.000 0.956 245 S HN 0.832 nan 8.310 nan 0.000 0.501 246 K N 3.045 123.413 120.400 -0.054 0.000 2.044 246 K HA -0.008 4.312 4.320 0.000 0.000 0.204 246 K C 0.650 177.219 176.600 -0.052 0.000 1.045 246 K CA 0.789 57.047 56.287 -0.047 0.000 0.951 246 K CB 0.148 32.622 32.500 -0.042 0.000 0.738 246 K HN 0.814 nan 8.250 nan 0.000 0.443 247 Q N -0.631 119.139 119.800 -0.049 0.000 2.578 247 Q HA 0.330 4.670 4.340 0.000 0.000 0.284 247 Q C -1.649 174.323 176.000 -0.046 0.000 0.960 247 Q CA -1.174 54.592 55.803 -0.061 0.000 0.809 247 Q CB 1.431 30.137 28.738 -0.052 0.000 1.462 247 Q HN -0.025 nan 8.270 nan 0.000 0.392 248 R N 1.441 121.873 120.500 -0.113 0.000 2.460 248 R HA 0.628 4.968 4.340 0.000 0.000 0.303 248 R C -1.237 174.956 176.300 -0.178 0.000 0.968 248 R CA -0.402 55.620 56.100 -0.130 0.000 0.889 248 R CB 1.219 31.395 30.300 -0.208 0.000 1.123 248 R HN 0.693 nan 8.270 nan 0.000 0.455 249 I N 6.337 126.793 120.570 -0.190 0.000 2.436 249 I HA 0.384 4.554 4.170 0.000 0.000 0.289 249 I C -0.511 175.497 176.117 -0.181 0.000 1.010 249 I CA -0.783 60.367 61.300 -0.249 0.000 1.098 249 I CB 1.579 39.319 38.000 -0.433 0.000 1.266 249 I HN 0.629 nan 8.210 nan 0.000 0.434 250 I N 5.309 125.838 120.570 -0.067 0.000 2.418 250 I HA 0.695 4.865 4.170 0.000 0.000 0.287 250 I C 0.312 176.496 176.117 0.110 0.000 1.008 250 I CA -0.433 60.894 61.300 0.045 0.000 1.104 250 I CB 2.103 40.204 38.000 0.169 0.000 1.264 250 I HN 0.622 nan 8.210 nan 0.000 0.438 251 G N 4.979 113.859 108.800 0.134 0.000 2.659 251 G HA2 0.746 4.706 3.960 0.000 0.000 0.296 251 G HA3 0.746 4.706 3.960 0.000 0.000 0.296 251 G C -1.084 173.845 174.900 0.049 0.000 1.369 251 G CA -0.623 44.554 45.100 0.129 0.000 0.937 251 G HN 0.543 nan 8.290 nan 0.000 0.485 252 V N -1.178 118.677 119.914 -0.098 0.000 3.141 252 V HA 1.093 5.213 4.120 0.000 0.000 0.312 252 V C 0.377 176.115 176.094 -0.592 0.000 1.157 252 V CA -0.000 62.070 62.300 -0.383 0.000 1.041 252 V CB 1.422 33.161 31.823 -0.141 0.000 1.071 252 V HN 2.015 nan 8.190 nan 0.000 0.441 253 G N 1.119 109.320 108.800 -0.999 0.000 2.364 253 G HA2 0.583 4.543 3.960 0.000 0.000 0.286 253 G HA3 0.583 4.543 3.960 0.000 0.000 0.286 253 G C -1.579 173.085 174.900 -0.393 0.000 1.241 253 G CA -0.068 44.654 45.100 -0.629 0.000 0.887 253 G HN 1.292 nan 8.290 nan 0.000 0.484 254 E N -1.042 119.191 120.200 0.055 0.000 2.343 254 E HA 0.628 4.978 4.350 0.000 0.000 0.270 254 E C -1.342 175.409 176.600 0.252 0.000 0.895 254 E CA -1.009 55.454 56.400 0.104 0.000 0.767 254 E CB 2.741 32.397 29.700 -0.074 0.000 1.248 254 E HN 0.335 nan 8.360 nan 0.000 0.440 255 V N 2.748 122.684 119.914 0.036 0.000 2.385 255 V HA 0.311 4.431 4.120 0.000 0.000 0.269 255 V C -0.218 175.795 176.094 -0.136 0.000 1.043 255 V CA -0.399 61.852 62.300 -0.081 0.000 0.906 255 V CB 0.017 31.650 31.823 -0.316 0.000 0.995 255 V HN 0.502 nan 8.190 nan 0.000 0.467 256 L N 3.193 124.415 121.223 -0.003 0.000 2.370 256 L HA 0.537 4.878 4.340 0.000 0.000 0.266 256 L C 0.021 176.853 176.870 -0.065 0.000 1.002 256 L CA -0.787 54.025 54.840 -0.048 0.000 0.818 256 L CB 2.086 44.109 42.059 -0.058 0.000 1.325 256 L HN 0.455 nan 8.230 nan 0.000 0.418 257 D N 2.385 122.713 120.400 -0.120 0.000 2.359 257 D HA -0.033 4.607 4.640 0.000 0.000 0.273 257 D C 1.156 177.405 176.300 -0.085 0.000 1.362 257 D CA -0.086 53.842 54.000 -0.121 0.000 1.010 257 D CB 0.709 41.443 40.800 -0.110 0.000 1.090 257 D HN 0.502 nan 8.370 nan 0.000 0.521 258 R N 2.907 123.387 120.500 -0.034 0.000 2.395 258 R HA 0.046 4.386 4.340 0.000 0.000 0.202 258 R C 1.337 177.624 176.300 -0.022 0.000 1.088 258 R CA 0.639 56.755 56.100 0.027 0.000 1.090 258 R CB -0.314 30.066 30.300 0.133 0.000 0.876 258 R HN 0.471 nan 8.270 nan 0.000 0.477 259 G N 0.868 109.638 108.800 -0.051 0.000 2.358 259 G HA2 -0.376 3.584 3.960 0.000 0.000 0.224 259 G HA3 -0.376 3.584 3.960 0.000 0.000 0.224 259 G C 0.697 175.583 174.900 -0.024 0.000 1.073 259 G CA 0.290 45.365 45.100 -0.041 0.000 0.635 259 G HN 0.444 nan 8.290 nan 0.000 0.509 260 D N 1.015 121.406 120.400 -0.016 0.000 2.309 260 D HA 0.072 4.712 4.640 0.000 0.000 0.212 260 D C 1.192 177.487 176.300 -0.008 0.000 0.968 260 D CA 1.572 55.570 54.000 -0.004 0.000 0.882 260 D CB -0.183 40.620 40.800 0.006 0.000 0.918 260 D HN 0.762 nan 8.370 nan 0.000 0.503 261 E N -1.649 118.525 120.200 -0.043 0.000 2.833 261 E HA -0.145 4.205 4.350 0.000 0.000 0.289 261 E C -1.474 175.036 176.600 -0.150 0.000 0.980 261 E CA 0.021 56.391 56.400 -0.049 0.000 0.897 261 E CB -1.221 28.497 29.700 0.030 0.000 1.440 261 E HN 0.052 nan 8.360 nan 0.000 0.410 262 V N 1.486 121.240 119.914 -0.267 0.000 2.577 262 V HA 0.481 4.601 4.120 0.000 0.000 0.303 262 V C -2.135 173.661 176.094 -0.497 0.000 1.042 262 V CA -1.307 60.650 62.300 -0.571 0.000 0.872 262 V CB 1.965 33.632 31.823 -0.260 0.000 0.998 262 V HN 0.083 nan 8.190 nan 0.000 0.423 263 P HA 0.212 nan 4.420 nan 0.000 0.268 263 P C -0.507 176.670 177.300 -0.205 0.000 1.205 263 P CA 0.259 63.156 63.100 -0.338 0.000 0.771 263 P CB 1.285 32.907 31.700 -0.129 0.000 0.858 264 S N 1.891 117.504 115.700 -0.145 0.000 2.537 264 S HA 0.447 4.917 4.470 0.000 0.000 0.270 264 S C -0.973 173.388 174.600 -0.398 0.000 1.142 264 S CA -0.735 57.312 58.200 -0.255 0.000 0.870 264 S CB 0.728 63.806 63.200 -0.203 0.000 1.112 264 S HN 0.229 nan 8.310 nan 0.000 0.466 265 L N 3.818 124.624 121.223 -0.696 0.000 2.265 265 L HA 0.513 4.853 4.340 0.000 0.000 0.288 265 L C -1.350 175.038 176.870 -0.803 0.000 1.058 265 L CA -0.136 54.308 54.840 -0.660 0.000 0.809 265 L CB 0.270 41.755 42.059 -0.957 0.000 1.179 265 L HN 0.601 nan 8.230 nan 0.000 0.429 266 F N 3.108 123.144 119.950 0.143 0.000 2.445 266 F HA 0.399 4.926 4.527 0.000 0.000 0.348 266 F C 0.442 176.382 175.800 0.232 0.000 1.125 266 F CA -0.664 57.399 58.000 0.104 0.000 0.983 266 F CB 1.551 40.549 39.000 -0.004 0.000 1.198 266 F HN 0.328 nan 8.300 nan 0.000 0.436 267 M N 2.465 122.241 119.600 0.294 0.000 2.219 267 M HA 0.132 4.612 4.480 0.000 0.000 0.353 267 M C 1.082 177.439 176.300 0.095 0.000 1.304 267 M CA 0.467 55.884 55.300 0.195 0.000 1.115 267 M CB 1.176 33.855 32.600 0.132 0.000 1.664 267 M HN 0.840 nan 8.290 nan 0.000 0.459 268 T N -1.123 113.443 114.554 0.020 0.000 2.958 268 T HA 0.199 4.549 4.350 0.000 0.000 0.256 268 T C 0.269 174.980 174.700 0.019 0.000 0.983 268 T CA -0.228 61.885 62.100 0.022 0.000 0.924 268 T CB 0.325 69.201 68.868 0.013 0.000 1.136 268 T HN 0.558 nan 8.240 nan 0.000 0.506 269 N N 1.238 119.943 118.700 0.009 0.000 2.616 269 N HA 0.382 5.123 4.740 0.000 0.000 0.281 269 N C -1.562 173.983 175.510 0.058 0.000 1.145 269 N CA -0.408 52.663 53.050 0.034 0.000 0.919 269 N CB 2.211 40.711 38.487 0.022 0.000 1.509 269 N HN 0.306 nan 8.380 nan 0.000 0.537 270 V N 0.834 120.799 119.914 0.085 0.000 2.540 270 V HA 0.770 4.890 4.120 0.000 0.000 0.302 270 V C -0.796 175.405 176.094 0.178 0.000 1.035 270 V CA -0.852 61.512 62.300 0.106 0.000 0.873 270 V CB 1.586 33.443 31.823 0.058 0.000 0.992 270 V HN 0.607 nan 8.190 nan 0.000 0.428 271 W N 4.563 125.861 121.300 -0.003 0.000 2.587 271 W HA 0.772 5.433 4.660 0.000 0.000 0.324 271 W C -0.094 176.416 176.519 -0.014 0.000 1.040 271 W CA -0.260 57.081 57.345 -0.006 0.000 1.222 271 W CB 1.938 31.393 29.460 -0.008 0.000 1.381 271 W HN 0.950 nan 8.180 nan 0.000 0.483 272 T N 4.871 118.973 114.554 -0.753 0.000 2.786 272 T HA 0.590 4.940 4.350 0.000 0.000 0.283 272 T C -2.564 171.322 174.700 -1.356 0.000 0.992 272 T CA -2.309 59.278 62.100 -0.854 0.000 0.954 272 T CB 1.540 70.174 68.868 -0.390 0.000 0.934 272 T HN 0.207 nan 8.240 nan 0.000 0.440 273 P HA 0.158 nan 4.420 nan 0.000 0.268 273 P C -1.447 175.608 177.300 -0.407 0.000 1.208 273 P CA -1.279 61.201 63.100 -1.033 0.000 0.777 273 P CB 0.291 31.610 31.700 -0.636 0.000 0.875 274 P HA -0.142 nan 4.420 nan 0.000 0.214 274 P C 0.141 177.399 177.300 -0.071 0.000 1.162 274 P CA 1.649 64.715 63.100 -0.056 0.000 0.879 274 P CB 0.115 31.836 31.700 0.035 0.000 0.786 275 N N -0.299 118.368 118.700 -0.056 0.000 2.444 275 N HA 0.205 4.945 4.740 0.000 0.000 0.262 275 N C -2.030 173.418 175.510 -0.103 0.000 0.974 275 N CA -2.493 50.523 53.050 -0.057 0.000 0.933 275 N CB 1.190 39.668 38.487 -0.014 0.000 1.137 275 N HN -0.194 nan 8.380 nan 0.000 0.498 276 P HA -0.022 nan 4.420 nan 0.000 0.220 276 P C 0.490 177.675 177.300 -0.191 0.000 1.148 276 P CA 0.944 63.950 63.100 -0.156 0.000 0.803 276 P CB 0.410 32.037 31.700 -0.122 0.000 0.782 277 N N -1.254 117.369 118.700 -0.130 0.000 2.409 277 N HA -0.057 4.683 4.740 0.000 0.000 0.179 277 N C 1.516 176.950 175.510 -0.127 0.000 1.032 277 N CA 1.680 54.663 53.050 -0.113 0.000 0.898 277 N CB -0.711 37.771 38.487 -0.008 0.000 0.971 277 N HN 0.316 nan 8.380 nan 0.000 0.441 278 T N -2.462 112.038 114.554 -0.091 0.000 3.057 278 T HA 0.162 4.512 4.350 0.000 0.000 0.254 278 T C 0.811 175.509 174.700 -0.003 0.000 1.094 278 T CA -0.085 62.042 62.100 0.045 0.000 1.088 278 T CB -0.085 68.836 68.868 0.088 0.000 0.934 278 T HN -0.220 nan 8.240 nan 0.000 0.497 279 V N 2.083 121.863 119.914 -0.222 0.000 2.432 279 V HA 0.531 4.651 4.120 0.000 0.000 0.275 279 V C -1.030 174.813 176.094 -0.419 0.000 1.043 279 V CA -0.889 61.313 62.300 -0.162 0.000 0.925 279 V CB 0.097 31.859 31.823 -0.102 0.000 0.985 279 V HN 0.403 nan 8.190 nan 0.000 0.466 280 Y N 1.850 122.156 120.300 0.011 0.000 2.553 280 Y HA 0.508 5.058 4.550 0.000 0.000 0.347 280 Y C 0.593 176.522 175.900 0.048 0.000 1.019 280 Y CA -1.016 57.065 58.100 -0.033 0.000 1.032 280 Y CB 1.401 39.866 38.460 0.009 0.000 1.284 280 Y HN 0.702 nan 8.280 nan 0.000 0.466 281 H N -0.584 118.598 119.070 0.187 0.000 2.677 281 H HA -0.199 4.357 4.556 0.000 0.000 0.321 281 H C -0.411 174.984 175.328 0.112 0.000 1.171 281 H CA 0.404 56.549 56.048 0.161 0.000 1.139 281 H CB -1.484 28.402 29.762 0.205 0.000 1.515 281 H HN 0.564 nan 8.280 nan 0.000 0.423 282 c N 0.698 119.372 118.600 0.124 0.000 2.689 282 c HA 0.407 4.977 4.570 0.000 0.000 0.409 282 c C 1.367 175.529 174.090 0.119 0.000 1.293 282 c CA 0.076 56.462 56.329 0.095 0.000 2.136 282 c CB 1.329 43.868 42.510 0.048 0.000 2.719 282 c HN 0.672 nan 8.230 nan 0.000 0.644 283 S N 0.509 116.296 115.700 0.145 0.000 2.540 283 S HA 0.783 5.253 4.470 0.000 0.000 0.275 283 S C -0.893 173.959 174.600 0.420 0.000 1.123 283 S CA -0.287 58.076 58.200 0.271 0.000 0.907 283 S CB 1.306 64.729 63.200 0.373 0.000 1.081 283 S HN 1.134 nan 8.310 nan 0.000 0.476 284 A N 2.494 125.568 122.820 0.423 0.000 2.371 284 A HA 0.852 5.172 4.320 0.000 0.000 0.311 284 A C -0.713 177.168 177.584 0.496 0.000 1.068 284 A CA -0.694 51.630 52.037 0.479 0.000 0.744 284 A CB 1.543 20.655 19.000 0.187 0.000 1.239 284 A HN 1.459 nan 8.150 nan 0.000 0.435 285 V N 2.465 122.661 119.914 0.470 0.000 2.789 285 V HA 0.763 4.883 4.120 0.000 0.000 0.311 285 V C -1.574 174.708 176.094 0.313 0.000 1.073 285 V CA -0.740 61.742 62.300 0.303 0.000 0.921 285 V CB 1.670 33.395 31.823 -0.164 0.000 1.009 285 V HN 1.131 nan 8.190 nan 0.000 0.426 286 Y N 5.578 125.788 120.300 -0.149 0.000 2.330 286 Y HA 0.571 5.121 4.550 0.000 0.000 0.336 286 Y C 0.450 176.257 175.900 -0.156 0.000 1.036 286 Y CA 0.222 57.978 58.100 -0.573 0.000 1.125 286 Y CB 2.072 39.761 38.460 -1.286 0.000 1.194 286 Y HN 0.908 nan 8.280 nan 0.000 0.469 287 N N 2.463 120.651 118.700 -0.854 0.000 2.984 287 N HA 0.133 4.874 4.740 0.000 0.000 0.235 287 N C -1.119 173.876 175.510 -0.857 0.000 1.025 287 N CA 0.348 53.008 53.050 -0.649 0.000 1.173 287 N CB 0.467 38.859 38.487 -0.159 0.000 1.615 287 N HN 0.609 nan 8.380 nan 0.000 0.560 288 N N 1.122 119.521 118.700 -0.502 0.000 2.690 288 N HA 0.167 4.907 4.740 0.000 0.000 0.255 288 N C -1.281 174.122 175.510 -0.178 0.000 1.195 288 N CA 0.090 52.998 53.050 -0.237 0.000 0.790 288 N CB 0.546 39.029 38.487 -0.007 0.000 1.216 288 N HN 0.172 nan 8.380 nan 0.000 0.528 289 E N 0.250 120.346 120.200 -0.173 0.000 3.065 289 E HA -0.247 4.103 4.350 0.000 0.000 0.277 289 E C -0.860 175.393 176.600 -0.577 0.000 1.008 289 E CA 1.124 57.347 56.400 -0.294 0.000 0.864 289 E CB -1.651 27.863 29.700 -0.310 0.000 1.439 289 E HN 0.382 nan 8.360 nan 0.000 0.445 290 F N -0.195 119.638 119.950 -0.195 0.000 2.573 290 F HA 0.390 4.917 4.527 0.000 0.000 0.316 290 F C -0.037 175.644 175.800 -0.199 0.000 1.148 290 F CA -0.925 56.895 58.000 -0.299 0.000 0.940 290 F CB 1.154 39.874 39.000 -0.467 0.000 1.214 290 F HN -0.162 nan 8.300 nan 0.000 0.448 291 Y N 2.856 123.223 120.300 0.112 0.000 2.313 291 Y HA 0.383 4.933 4.550 0.000 0.000 0.332 291 Y C -0.786 175.083 175.900 -0.052 0.000 1.071 291 Y CA -0.451 57.735 58.100 0.144 0.000 1.169 291 Y CB 0.862 39.405 38.460 0.139 0.000 1.192 291 Y HN 0.444 nan 8.280 nan 0.000 0.487 292 Y N 3.019 123.545 120.300 0.377 0.000 2.328 292 Y HA 0.469 5.020 4.550 0.000 0.000 0.337 292 Y C -0.549 175.587 175.900 0.393 0.000 1.008 292 Y CA -0.862 57.403 58.100 0.276 0.000 1.129 292 Y CB 1.280 39.870 38.460 0.217 0.000 1.185 292 Y HN 0.178 nan 8.280 nan 0.000 0.476 293 V N 5.883 125.996 119.914 0.332 0.000 2.326 293 V HA 0.209 4.329 4.120 0.000 0.000 0.281 293 V C -0.640 175.479 176.094 0.041 0.000 1.015 293 V CA -0.754 61.688 62.300 0.237 0.000 0.823 293 V CB 1.169 33.084 31.823 0.154 0.000 1.009 293 V HN 0.490 nan 8.190 nan 0.000 0.436 294 L N 5.900 127.014 121.223 -0.180 0.000 2.319 294 L HA 0.591 4.932 4.340 0.000 0.000 0.280 294 L C -0.209 176.574 176.870 -0.145 0.000 1.099 294 L CA 0.736 55.322 54.840 -0.424 0.000 0.828 294 L CB 0.653 42.005 42.059 -1.178 0.000 1.150 294 L HN 0.766 nan 8.230 nan 0.000 0.442 295 c N 3.205 121.776 118.600 -0.049 0.000 3.080 295 c HA 0.879 5.449 4.570 0.000 0.000 0.307 295 c C 0.038 174.203 174.090 0.125 0.000 1.311 295 c CA -0.914 55.454 56.329 0.065 0.000 1.533 295 c CB 1.652 44.217 42.510 0.093 0.000 1.970 295 c HN 0.985 nan 8.230 nan 0.000 0.467 296 A N 1.146 124.080 122.820 0.191 0.000 2.301 296 A HA 0.739 5.059 4.320 0.000 0.000 0.312 296 A C -0.794 176.975 177.584 0.309 0.000 1.182 296 A CA -0.206 51.994 52.037 0.271 0.000 0.826 296 A CB 0.449 19.508 19.000 0.098 0.000 1.134 296 A HN 0.760 nan 8.150 nan 0.000 0.501 297 V N 1.986 122.136 119.914 0.394 0.000 2.398 297 V HA 0.684 4.804 4.120 0.000 0.000 0.286 297 V C 0.230 176.617 176.094 0.489 0.000 1.026 297 V CA -0.221 62.289 62.300 0.351 0.000 0.868 297 V CB 1.173 33.138 31.823 0.237 0.000 0.982 297 V HN 0.945 nan 8.190 nan 0.000 0.443 298 S N 2.627 118.580 115.700 0.421 0.000 2.614 298 S HA 0.426 4.896 4.470 0.000 0.000 0.275 298 S C 0.340 175.132 174.600 0.320 0.000 1.161 298 S CA 0.116 58.553 58.200 0.394 0.000 0.969 298 S CB 1.891 65.158 63.200 0.111 0.000 1.059 298 S HN 0.978 nan 8.310 nan 0.000 0.482 299 T N 1.185 115.885 114.554 0.243 0.000 3.223 299 T HA 0.247 4.597 4.350 0.000 0.000 0.259 299 T C 0.903 175.684 174.700 0.136 0.000 1.015 299 T CA 0.406 62.609 62.100 0.172 0.000 0.908 299 T CB -0.244 68.701 68.868 0.128 0.000 1.054 299 T HN 1.177 nan 8.240 nan 0.000 0.567 300 V N -2.830 117.162 119.914 0.131 0.000 3.199 300 V HA 0.737 4.857 4.120 0.000 0.000 0.331 300 V C 0.752 176.842 176.094 -0.006 0.000 1.446 300 V CA -0.006 62.336 62.300 0.071 0.000 1.120 300 V CB -0.570 31.332 31.823 0.132 0.000 1.051 300 V HN 0.818 nan 8.190 nan 0.000 0.495 301 G N 0.991 109.780 108.800 -0.018 0.000 2.725 301 G HA2 -0.211 3.750 3.960 0.000 0.000 0.220 301 G HA3 -0.211 3.750 3.960 0.000 0.000 0.220 301 G C -0.501 174.038 174.900 -0.602 0.000 1.357 301 G CA 0.017 45.042 45.100 -0.126 0.000 0.866 301 G HN 0.791 nan 8.290 nan 0.000 0.548 302 D N 1.005 121.076 120.400 -0.549 0.000 2.479 302 D HA 0.225 4.865 4.640 0.000 0.000 0.257 302 D C -0.362 175.706 176.300 -0.387 0.000 1.230 302 D CA -1.011 52.644 54.000 -0.575 0.000 0.912 302 D CB 0.877 41.635 40.800 -0.070 0.000 1.130 302 D HN 0.047 nan 8.370 nan 0.000 0.515 303 P HA -0.176 nan 4.420 nan 0.000 0.217 303 P C 1.664 178.825 177.300 -0.231 0.000 1.148 303 P CA 0.586 63.333 63.100 -0.588 0.000 0.828 303 P CB 0.247 31.159 31.700 -1.314 0.000 0.783 304 I N -1.315 119.197 120.570 -0.096 0.000 2.208 304 I HA -0.187 3.983 4.170 0.000 0.000 0.245 304 I C 2.096 178.252 176.117 0.066 0.000 1.097 304 I CA 1.647 62.988 61.300 0.068 0.000 1.363 304 I CB -1.449 36.645 38.000 0.157 0.000 1.051 304 I HN 0.024 nan 8.210 nan 0.000 0.413 305 L N -0.139 121.119 121.223 0.058 0.000 2.591 305 L HA 0.021 4.361 4.340 0.000 0.000 0.228 305 L C 0.806 177.706 176.870 0.050 0.000 1.133 305 L CA 0.443 55.321 54.840 0.063 0.000 0.880 305 L CB -0.298 41.816 42.059 0.092 0.000 1.033 305 L HN 0.254 nan 8.230 nan 0.000 0.450 306 N N -1.161 117.565 118.700 0.044 0.000 2.595 306 N HA 0.049 4.789 4.740 0.000 0.000 0.291 306 N C 0.933 176.539 175.510 0.161 0.000 1.706 306 N CA 0.095 53.207 53.050 0.103 0.000 0.867 306 N CB 0.379 38.900 38.487 0.056 0.000 1.414 306 N HN -0.113 nan 8.380 nan 0.000 0.492 307 S N -1.000 114.793 115.700 0.155 0.000 2.368 307 S HA -0.235 4.235 4.470 0.000 0.000 0.226 307 S C 1.955 176.710 174.600 0.259 0.000 1.044 307 S CA 2.437 60.731 58.200 0.157 0.000 1.062 307 S CB -0.781 62.663 63.200 0.407 0.000 0.931 307 S HN 0.663 nan 8.310 nan 0.000 0.440 308 T N -1.711 113.004 114.554 0.269 0.000 3.072 308 T HA 0.007 4.357 4.350 0.000 0.000 0.266 308 T C 1.257 175.889 174.700 -0.113 0.000 1.127 308 T CA 0.738 62.894 62.100 0.094 0.000 1.107 308 T CB -0.468 68.329 68.868 -0.119 0.000 0.910 308 T HN 0.495 nan 8.240 nan 0.000 0.513 309 Y N -1.111 119.240 120.300 0.085 0.000 2.458 309 Y HA 0.391 4.941 4.550 0.000 0.000 0.254 309 Y C 0.781 176.743 175.900 0.103 0.000 1.120 309 Y CA -1.877 56.261 58.100 0.064 0.000 1.282 309 Y CB 0.145 38.633 38.460 0.047 0.000 1.109 309 Y HN 0.300 nan 8.280 nan 0.000 0.526 310 W N 1.968 123.275 121.300 0.011 0.000 2.216 310 W HA 0.155 4.815 4.660 0.000 0.000 0.326 310 W C 1.700 178.168 176.519 -0.085 0.000 1.319 310 W CA -0.208 57.095 57.345 -0.070 0.000 1.213 310 W CB 1.100 30.444 29.460 -0.194 0.000 1.171 310 W HN 0.047 nan 8.180 nan 0.000 0.557 311 S N 3.329 118.731 115.700 -0.497 0.000 2.481 311 S HA 0.084 4.554 4.470 0.000 0.000 0.231 311 S C 1.615 175.634 174.600 -0.968 0.000 0.996 311 S CA 0.716 58.584 58.200 -0.552 0.000 0.942 311 S CB -0.518 62.506 63.200 -0.294 0.000 0.768 311 S HN 1.726 nan 8.310 nan 0.000 0.520 312 G N 1.338 108.822 108.800 -2.194 0.000 2.162 312 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 312 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 312 G C 0.135 174.336 174.900 -1.165 0.000 0.976 312 G CA 0.331 44.100 45.100 -2.217 0.000 0.655 312 G HN 1.509 nan 8.290 nan 0.000 0.533 313 S N 0.097 115.355 115.700 -0.736 0.000 2.505 313 S HA 0.731 5.201 4.470 0.000 0.000 0.276 313 S C 0.475 175.156 174.600 0.136 0.000 1.274 313 S CA -0.594 57.508 58.200 -0.165 0.000 1.053 313 S CB 1.525 64.685 63.200 -0.067 0.000 0.919 313 S HN 0.597 nan 8.310 nan 0.000 0.490 314 L N 3.040 124.316 121.223 0.090 0.000 2.335 314 L HA 0.729 5.070 4.340 0.000 0.000 0.268 314 L C 0.107 177.017 176.870 0.067 0.000 1.016 314 L CA -1.005 53.911 54.840 0.126 0.000 0.805 314 L CB 1.662 43.769 42.059 0.079 0.000 1.311 314 L HN 0.752 nan 8.230 nan 0.000 0.456 315 M N 1.991 121.612 119.600 0.035 0.000 2.325 315 M HA 0.404 4.884 4.480 0.000 0.000 0.285 315 M C -2.026 174.239 176.300 -0.058 0.000 1.119 315 M CA -0.407 54.893 55.300 0.000 0.000 0.959 315 M CB 2.443 35.069 32.600 0.044 0.000 1.737 315 M HN 0.678 nan 8.290 nan 0.000 0.486 316 M N 2.887 122.429 119.600 -0.096 0.000 2.537 316 M HA 0.666 5.146 4.480 0.000 0.000 0.324 316 M C -1.329 174.894 176.300 -0.128 0.000 1.187 316 M CA 0.156 55.383 55.300 -0.122 0.000 0.993 316 M CB 2.346 34.849 32.600 -0.161 0.000 1.666 316 M HN 0.732 nan 8.290 nan 0.000 0.461 317 T N 3.456 117.950 114.554 -0.099 0.000 2.881 317 T HA 0.433 4.784 4.350 0.000 0.000 0.290 317 T C -1.164 173.447 174.700 -0.148 0.000 1.000 317 T CA -0.686 61.301 62.100 -0.188 0.000 0.978 317 T CB 1.323 70.069 68.868 -0.203 0.000 0.997 317 T HN 0.661 nan 8.240 nan 0.000 0.443 318 R N 3.864 124.212 120.500 -0.254 0.000 2.275 318 R HA 0.536 4.876 4.340 0.000 0.000 0.326 318 R C -1.143 175.001 176.300 -0.260 0.000 0.973 318 R CA -0.567 55.272 56.100 -0.435 0.000 0.854 318 R CB 0.328 30.217 30.300 -0.685 0.000 1.156 318 R HN 0.570 nan 8.270 nan 0.000 0.487 319 L N 3.638 124.800 121.223 -0.102 0.000 2.296 319 L HA 0.520 4.860 4.340 0.000 0.000 0.286 319 L C 0.260 177.205 176.870 0.126 0.000 1.023 319 L CA -0.956 53.899 54.840 0.026 0.000 0.812 319 L CB 1.835 43.919 42.059 0.042 0.000 1.223 319 L HN 0.652 nan 8.230 nan 0.000 0.421 320 A N 2.604 125.447 122.820 0.038 0.000 2.409 320 A HA 0.327 4.647 4.320 0.000 0.000 0.267 320 A C 1.101 178.572 177.584 -0.189 0.000 1.127 320 A CA -0.424 51.426 52.037 -0.311 0.000 0.795 320 A CB 0.748 19.419 19.000 -0.548 0.000 1.061 320 A HN 0.739 nan 8.150 nan 0.000 0.502 321 V N 0.387 120.140 119.914 -0.269 0.000 2.759 321 V HA 0.038 4.158 4.120 0.000 0.000 0.256 321 V C 0.657 176.699 176.094 -0.087 0.000 1.080 321 V CA 1.586 63.760 62.300 -0.211 0.000 1.101 321 V CB -0.968 30.507 31.823 -0.580 0.000 0.698 321 V HN 0.674 nan 8.190 nan 0.000 0.477 322 K N 1.319 121.669 120.400 -0.083 0.000 2.687 322 K HA 0.457 4.777 4.320 0.000 0.000 0.197 322 K C -2.858 173.786 176.600 0.074 0.000 1.049 322 K CA -1.709 54.588 56.287 0.015 0.000 1.030 322 K CB 1.508 34.030 32.500 0.036 0.000 1.261 322 K HN 0.226 nan 8.250 nan 0.000 0.565 323 P HA -0.121 nan 4.420 nan 0.000 0.261 323 P C -0.408 176.960 177.300 0.112 0.000 1.183 323 P CA 0.081 63.257 63.100 0.126 0.000 0.761 323 P CB 0.483 32.230 31.700 0.078 0.000 0.785 324 K N 2.380 122.872 120.400 0.153 0.000 2.336 324 K HA 0.139 4.459 4.320 0.000 0.000 0.262 324 K C 0.133 176.742 176.600 0.014 0.000 0.992 324 K CA -0.161 56.116 56.287 -0.017 0.000 0.927 324 K CB 0.274 32.669 32.500 -0.175 0.000 0.956 324 K HN 0.268 nan 8.250 nan 0.000 0.495 325 S N 3.043 118.731 115.700 -0.019 0.000 2.411 325 S HA 0.133 4.603 4.470 0.000 0.000 0.294 325 S C -0.293 174.306 174.600 -0.002 0.000 1.115 325 S CA -0.091 58.108 58.200 -0.003 0.000 1.071 325 S CB -0.622 62.572 63.200 -0.011 0.000 0.967 325 S HN 0.901 nan 8.310 nan 0.000 0.488 326 N N 2.575 121.285 118.700 0.016 0.000 2.776 326 N HA -0.139 4.601 4.740 0.000 0.000 0.249 326 N C 0.091 175.614 175.510 0.021 0.000 1.111 326 N CA 0.497 53.559 53.050 0.019 0.000 0.711 326 N CB -0.965 37.527 38.487 0.009 0.000 1.065 326 N HN 0.682 nan 8.380 nan 0.000 0.556 327 G N -0.453 108.370 108.800 0.038 0.000 3.963 327 G HA2 0.486 4.446 3.960 0.000 0.000 0.315 327 G HA3 0.486 4.446 3.960 0.000 0.000 0.315 327 G C 1.174 176.142 174.900 0.114 0.000 1.254 327 G CA 0.162 45.296 45.100 0.057 0.000 1.395 327 G HN 0.296 nan 8.290 nan 0.000 0.538 328 G N 1.985 110.834 108.800 0.082 0.000 2.802 328 G HA2 -0.267 3.693 3.960 0.000 0.000 0.222 328 G HA3 -0.267 3.693 3.960 0.000 0.000 0.222 328 G C 1.795 176.756 174.900 0.102 0.000 1.248 328 G CA 1.426 46.576 45.100 0.082 0.000 0.787 328 G HN 0.818 nan 8.290 nan 0.000 0.643 329 G N -1.118 107.739 108.800 0.095 0.000 2.484 329 G HA2 -0.055 3.905 3.960 0.000 0.000 0.218 329 G HA3 -0.055 3.905 3.960 0.000 0.000 0.218 329 G C 1.544 176.503 174.900 0.097 0.000 1.130 329 G CA 1.047 46.192 45.100 0.075 0.000 0.784 329 G HN 0.485 nan 8.290 nan 0.000 0.543 330 Y N 2.221 122.554 120.300 0.054 0.000 2.070 330 Y HA -0.175 4.375 4.550 0.000 0.000 0.279 330 Y C 2.697 178.727 175.900 0.216 0.000 1.134 330 Y CA 1.997 60.191 58.100 0.157 0.000 1.113 330 Y CB -0.283 38.237 38.460 0.100 0.000 0.981 330 Y HN 0.131 nan 8.280 nan 0.000 0.487 331 N N 0.333 119.182 118.700 0.249 0.000 2.021 331 N HA -0.202 4.538 4.740 0.000 0.000 0.198 331 N C -0.211 175.334 175.510 0.057 0.000 1.041 331 N CA 1.903 55.034 53.050 0.135 0.000 0.862 331 N CB -0.428 38.140 38.487 0.136 0.000 1.048 331 N HN 0.533 nan 8.380 nan 0.000 0.427 332 Q N -0.499 119.319 119.800 0.029 0.000 2.294 332 Q HA 0.304 4.644 4.340 0.000 0.000 0.264 332 Q C -1.176 174.776 176.000 -0.080 0.000 0.992 332 Q CA -0.248 55.511 55.803 -0.074 0.000 0.747 332 Q CB 2.530 31.197 28.738 -0.118 0.000 1.262 332 Q HN 0.347 nan 8.270 nan 0.000 0.452 333 H N 1.750 120.664 119.070 -0.259 0.000 2.797 333 H HA 0.454 5.010 4.556 0.000 0.000 0.372 333 H C -1.282 173.878 175.328 -0.281 0.000 1.168 333 H CA -0.591 55.309 56.048 -0.246 0.000 1.163 333 H CB 2.012 31.644 29.762 -0.217 0.000 1.778 333 H HN 0.600 nan 8.280 nan 0.000 0.551 334 Q N 3.181 122.460 119.800 -0.868 0.000 2.263 334 Q HA 0.189 4.529 4.340 0.000 0.000 0.262 334 Q C -1.271 174.424 176.000 -0.508 0.000 0.984 334 Q CA -0.829 54.636 55.803 -0.564 0.000 0.813 334 Q CB 3.143 31.597 28.738 -0.474 0.000 1.299 334 Q HN 0.366 nan 8.270 nan 0.000 0.428 335 L N 1.159 122.229 121.223 -0.255 0.000 2.421 335 L HA 0.490 4.830 4.340 0.000 0.000 0.263 335 L C 0.784 177.604 176.870 -0.082 0.000 1.122 335 L CA 0.544 55.316 54.840 -0.114 0.000 0.804 335 L CB 1.222 43.294 42.059 0.022 0.000 1.150 335 L HN 0.838 nan 8.230 nan 0.000 0.457 336 A N 3.347 126.142 122.820 -0.041 0.000 2.081 336 A HA 0.256 4.576 4.320 0.000 0.000 0.214 336 A C 0.530 178.115 177.584 0.002 0.000 1.158 336 A CA 0.086 52.111 52.037 -0.020 0.000 0.724 336 A CB -0.327 18.666 19.000 -0.012 0.000 0.826 336 A HN 0.646 nan 8.150 nan 0.000 0.463 337 L N -0.892 120.345 121.223 0.024 0.000 2.719 337 L HA -0.171 4.169 4.340 0.000 0.000 0.708 337 L C 1.083 177.975 176.870 0.037 0.000 1.102 337 L CA 0.075 54.946 54.840 0.051 0.000 1.378 337 L CB -1.378 40.702 42.059 0.035 0.000 2.051 337 L HN 0.616 nan 8.230 nan 0.000 0.945 338 R N 1.374 121.898 120.500 0.041 0.000 2.155 338 R HA -0.025 4.315 4.340 0.000 0.000 0.215 338 R C 1.094 177.405 176.300 0.019 0.000 1.123 338 R CA 1.891 58.004 56.100 0.022 0.000 0.882 338 R CB -0.034 30.277 30.300 0.019 0.000 0.789 338 R HN 0.718 nan 8.270 nan 0.000 0.452 339 S N 0.542 116.257 115.700 0.025 0.000 2.525 339 S HA 0.431 4.901 4.470 0.000 0.000 0.278 339 S C -0.154 174.470 174.600 0.040 0.000 1.234 339 S CA -0.731 57.482 58.200 0.022 0.000 1.058 339 S CB 0.835 64.044 63.200 0.015 0.000 0.983 339 S HN 0.211 nan 8.310 nan 0.000 0.495 340 I N 2.447 123.038 120.570 0.035 0.000 2.439 340 I HA 0.318 4.489 4.170 0.000 0.000 0.285 340 I C 0.015 176.170 176.117 0.064 0.000 1.021 340 I CA -0.348 60.985 61.300 0.056 0.000 1.091 340 I CB 1.857 39.877 38.000 0.034 0.000 1.242 340 I HN 0.691 nan 8.210 nan 0.000 0.439 341 E N 6.724 126.979 120.200 0.091 0.000 1.996 341 E HA 0.119 4.469 4.350 0.000 0.000 0.280 341 E C 0.263 176.960 176.600 0.161 0.000 1.092 341 E CA -0.136 56.328 56.400 0.106 0.000 0.862 341 E CB 0.732 30.490 29.700 0.096 0.000 1.066 341 E HN 0.552 nan 8.360 nan 0.000 0.396 342 K N 2.344 122.838 120.400 0.157 0.000 2.374 342 K HA 0.247 4.567 4.320 0.000 0.000 0.202 342 K C 1.096 177.881 176.600 0.310 0.000 1.040 342 K CA 0.065 56.481 56.287 0.215 0.000 1.085 342 K CB 0.723 33.295 32.500 0.120 0.000 0.873 342 K HN 0.519 nan 8.250 nan 0.000 0.539 343 G N 2.863 111.802 108.800 0.233 0.000 2.622 343 G HA2 -0.420 3.540 3.960 0.000 0.000 0.307 343 G HA3 -0.420 3.540 3.960 0.000 0.000 0.307 343 G C 0.696 175.712 174.900 0.194 0.000 1.226 343 G CA 0.680 45.914 45.100 0.224 0.000 0.997 343 G HN 0.338 nan 8.290 nan 0.000 0.551 344 R N -0.550 120.061 120.500 0.185 0.000 2.237 344 R HA 0.093 4.433 4.340 0.000 0.000 0.219 344 R C 0.730 177.011 176.300 -0.032 0.000 1.080 344 R CA 0.619 56.740 56.100 0.034 0.000 0.995 344 R CB -0.220 30.041 30.300 -0.064 0.000 0.875 344 R HN 0.474 nan 8.270 nan 0.000 0.462 345 Y N 0.165 120.529 120.300 0.107 0.000 2.397 345 Y HA -0.103 4.447 4.550 0.000 0.000 0.335 345 Y C 1.527 177.442 175.900 0.024 0.000 1.213 345 Y CA -0.045 58.089 58.100 0.057 0.000 1.391 345 Y CB 0.567 39.020 38.460 -0.012 0.000 1.293 345 Y HN -0.068 nan 8.280 nan 0.000 0.557 346 D N 1.399 121.881 120.400 0.138 0.000 2.144 346 D HA -0.030 4.610 4.640 0.000 0.000 0.207 346 D C -0.178 176.103 176.300 -0.032 0.000 0.970 346 D CA 1.263 55.308 54.000 0.076 0.000 0.853 346 D CB 0.398 41.314 40.800 0.194 0.000 1.007 346 D HN 0.534 nan 8.370 nan 0.000 0.469 347 K N -0.577 119.765 120.400 -0.097 0.000 2.400 347 K HA 0.597 4.917 4.320 0.000 0.000 0.246 347 K C -1.305 175.326 176.600 0.053 0.000 0.995 347 K CA -0.798 55.401 56.287 -0.147 0.000 0.840 347 K CB 3.582 35.835 32.500 -0.411 0.000 1.293 347 K HN -0.229 nan 8.250 nan 0.000 0.445 348 V N 2.958 122.897 119.914 0.042 0.000 2.851 348 V HA 0.638 4.758 4.120 0.000 0.000 0.307 348 V C -1.637 174.563 176.094 0.176 0.000 1.129 348 V CA -0.520 61.760 62.300 -0.032 0.000 0.932 348 V CB 1.878 33.554 31.823 -0.245 0.000 1.024 348 V HN 0.883 nan 8.190 nan 0.000 0.426 349 M N 6.825 126.511 119.600 0.144 0.000 2.578 349 M HA 0.777 5.257 4.480 0.000 0.000 0.276 349 M C -3.116 173.254 176.300 0.117 0.000 1.245 349 M CA -1.692 53.727 55.300 0.200 0.000 0.871 349 M CB 2.837 35.578 32.600 0.235 0.000 1.722 349 M HN 0.341 nan 8.290 nan 0.000 0.473 350 P HA 0.083 nan 4.420 nan 0.000 0.271 350 P C -1.775 175.709 177.300 0.306 0.000 1.216 350 P CA 0.438 63.657 63.100 0.199 0.000 0.776 350 P CB 0.176 31.942 31.700 0.109 0.000 0.881 351 Y N 2.213 122.598 120.300 0.142 0.000 2.517 351 Y HA 0.511 5.061 4.550 0.000 0.000 0.346 351 Y C 0.005 175.997 175.900 0.153 0.000 1.113 351 Y CA -0.136 58.034 58.100 0.117 0.000 1.295 351 Y CB 0.843 39.326 38.460 0.039 0.000 1.094 351 Y HN 0.809 nan 8.280 nan 0.000 0.608 352 G N 3.387 112.251 108.800 0.108 0.000 2.352 352 G HA2 0.142 4.102 3.960 0.000 0.000 0.305 352 G HA3 0.142 4.102 3.960 0.000 0.000 0.305 352 G C -2.835 172.102 174.900 0.062 0.000 1.537 352 G CA -0.845 44.272 45.100 0.028 0.000 0.959 352 G HN 0.029 nan 8.290 nan 0.000 0.668 353 P HA 0.089 nan 4.420 nan 0.000 0.216 353 P C 0.851 178.244 177.300 0.155 0.000 1.153 353 P CA 1.764 64.876 63.100 0.019 0.000 0.844 353 P CB 0.184 31.860 31.700 -0.039 0.000 0.787 354 S N -3.146 112.686 115.700 0.219 0.000 2.552 354 S HA 0.709 5.179 4.470 0.000 0.000 0.272 354 S C -0.376 174.399 174.600 0.291 0.000 1.150 354 S CA -0.364 58.004 58.200 0.281 0.000 0.849 354 S CB 1.586 64.954 63.200 0.280 0.000 1.113 354 S HN 0.243 nan 8.310 nan 0.000 0.458 355 G N 0.600 109.558 108.800 0.264 0.000 3.243 355 G HA2 0.837 4.797 3.960 0.000 0.000 0.248 355 G HA3 0.837 4.797 3.960 0.000 0.000 0.248 355 G C -0.605 174.413 174.900 0.197 0.000 1.267 355 G CA -0.620 44.611 45.100 0.217 0.000 0.906 355 G HN 1.475 nan 8.290 nan 0.000 0.592 356 I N -2.572 118.095 120.570 0.161 0.000 3.206 356 I HA 0.859 5.029 4.170 0.000 0.000 0.313 356 I C -1.275 174.916 176.117 0.123 0.000 1.103 356 I CA -1.393 60.006 61.300 0.165 0.000 0.985 356 I CB 2.619 40.722 38.000 0.172 0.000 1.240 356 I HN 0.561 nan 8.210 nan 0.000 0.464 357 K N 1.530 121.998 120.400 0.113 0.000 2.318 357 K HA 0.652 4.972 4.320 0.000 0.000 0.249 357 K C -1.111 175.565 176.600 0.128 0.000 0.942 357 K CA -0.765 55.563 56.287 0.068 0.000 0.808 357 K CB 2.043 34.530 32.500 -0.021 0.000 1.189 357 K HN 0.578 nan 8.250 nan 0.000 0.428 358 Q N 1.400 121.291 119.800 0.152 0.000 2.347 358 Q HA 0.409 4.749 4.340 0.000 0.000 0.265 358 Q C 0.401 176.442 176.000 0.068 0.000 1.024 358 Q CA 0.626 56.511 55.803 0.136 0.000 0.731 358 Q CB 1.354 30.230 28.738 0.230 0.000 1.245 358 Q HN 0.925 nan 8.270 nan 0.000 0.472 359 G N 3.696 112.517 108.800 0.036 0.000 2.620 359 G HA2 -0.342 3.618 3.960 0.000 0.000 0.315 359 G HA3 -0.342 3.618 3.960 0.000 0.000 0.315 359 G C 0.207 175.092 174.900 -0.025 0.000 1.179 359 G CA 0.536 45.641 45.100 0.007 0.000 0.971 359 G HN 0.657 nan 8.290 nan 0.000 0.544 360 D N 1.283 121.657 120.400 -0.045 0.000 2.501 360 D HA 0.320 4.960 4.640 0.000 0.000 0.224 360 D C 0.315 176.538 176.300 -0.129 0.000 1.202 360 D CA 0.575 54.524 54.000 -0.084 0.000 0.829 360 D CB 0.498 41.255 40.800 -0.071 0.000 1.023 360 D HN 0.324 nan 8.370 nan 0.000 0.499 361 T N 1.309 115.789 114.554 -0.124 0.000 2.767 361 T HA 0.447 4.797 4.350 0.000 0.000 0.284 361 T C 0.510 175.013 174.700 -0.329 0.000 0.973 361 T CA -0.436 61.527 62.100 -0.229 0.000 0.996 361 T CB 1.610 70.349 68.868 -0.215 0.000 0.927 361 T HN -0.079 nan 8.240 nan 0.000 0.456 362 L N 3.375 124.372 121.223 -0.377 0.000 2.325 362 L HA 0.512 4.852 4.340 0.000 0.000 0.279 362 L C -0.955 175.568 176.870 -0.579 0.000 1.054 362 L CA -1.002 53.597 54.840 -0.401 0.000 0.804 362 L CB 0.834 42.682 42.059 -0.351 0.000 1.200 362 L HN 0.688 nan 8.230 nan 0.000 0.436 363 Y N 2.014 122.209 120.300 -0.175 0.000 2.426 363 Y HA 0.407 4.957 4.550 0.000 0.000 0.325 363 Y C -0.373 175.492 175.900 -0.058 0.000 0.989 363 Y CA -0.513 57.571 58.100 -0.028 0.000 1.284 363 Y CB 0.952 39.434 38.460 0.036 0.000 1.104 363 Y HN 0.298 nan 8.280 nan 0.000 0.481 364 F N 4.395 124.511 119.950 0.276 0.000 2.375 364 F HA 0.454 4.981 4.527 0.000 0.000 0.333 364 F C -2.053 173.933 175.800 0.311 0.000 1.104 364 F CA -2.812 55.346 58.000 0.263 0.000 1.149 364 F CB 0.611 39.734 39.000 0.204 0.000 1.190 364 F HN 0.272 nan 8.300 nan 0.000 0.533 365 P HA 0.315 nan 4.420 nan 0.000 0.271 365 P C -1.074 176.492 177.300 0.443 0.000 1.216 365 P CA -0.026 63.345 63.100 0.451 0.000 0.771 365 P CB 0.907 32.805 31.700 0.330 0.000 0.864 366 A N 2.721 125.816 122.820 0.458 0.000 2.593 366 A HA 0.739 5.059 4.320 0.000 0.000 0.290 366 A C -1.415 176.389 177.584 0.366 0.000 1.126 366 A CA -0.726 51.551 52.037 0.400 0.000 0.695 366 A CB 1.646 20.896 19.000 0.416 0.000 1.290 366 A HN 0.408 nan 8.150 nan 0.000 0.414 367 V N -0.213 119.757 119.914 0.093 0.000 2.823 367 V HA 0.813 4.933 4.120 0.000 0.000 0.312 367 V C 0.262 175.975 176.094 -0.635 0.000 1.072 367 V CA 0.279 62.478 62.300 -0.168 0.000 0.937 367 V CB 2.042 33.639 31.823 -0.377 0.000 1.013 367 V HN 1.609 nan 8.190 nan 0.000 0.430 368 G N 4.218 112.528 108.800 -0.817 0.000 2.372 368 G HA2 0.587 4.547 3.960 0.000 0.000 0.323 368 G HA3 0.587 4.547 3.960 0.000 0.000 0.323 368 G C -1.061 173.578 174.900 -0.435 0.000 1.152 368 G CA -0.442 44.026 45.100 -1.053 0.000 0.906 368 G HN 0.548 nan 8.290 nan 0.000 0.460 369 F N 2.084 121.893 119.950 -0.236 0.000 2.404 369 F HA 0.320 4.848 4.527 0.000 0.000 0.359 369 F C 0.277 176.025 175.800 -0.087 0.000 1.134 369 F CA -0.658 57.152 58.000 -0.317 0.000 1.160 369 F CB 1.405 39.925 39.000 -0.799 0.000 1.186 369 F HN 0.195 nan 8.300 nan 0.000 0.526 370 L N 4.609 125.958 121.223 0.210 0.000 2.307 370 L HA 0.524 4.864 4.340 0.000 0.000 0.284 370 L C -0.391 176.637 176.870 0.263 0.000 1.023 370 L CA -0.654 54.258 54.840 0.121 0.000 0.810 370 L CB 1.430 43.443 42.059 -0.077 0.000 1.231 370 L HN 0.275 nan 8.230 nan 0.000 0.423 371 V N 6.409 126.442 119.914 0.199 0.000 2.584 371 V HA -0.058 4.062 4.120 0.000 0.000 0.303 371 V C 1.784 177.833 176.094 -0.074 0.000 1.035 371 V CA 0.626 62.871 62.300 -0.092 0.000 1.172 371 V CB 0.381 32.137 31.823 -0.112 0.000 0.896 371 V HN 0.917 nan 8.190 nan 0.000 0.486 372 R N 3.615 124.015 120.500 -0.167 0.000 2.105 372 R HA -0.158 4.182 4.340 0.000 0.000 0.239 372 R C 2.137 178.473 176.300 0.060 0.000 1.135 372 R CA 2.116 58.194 56.100 -0.036 0.000 0.967 372 R CB -0.287 29.973 30.300 -0.066 0.000 0.861 372 R HN 0.949 nan 8.270 nan 0.000 0.442 373 T N -2.677 111.888 114.554 0.017 0.000 3.072 373 T HA 0.005 4.355 4.350 0.000 0.000 0.266 373 T C 1.135 175.869 174.700 0.056 0.000 1.127 373 T CA 1.058 63.185 62.100 0.045 0.000 1.107 373 T CB 0.053 68.939 68.868 0.030 0.000 0.910 373 T HN 0.421 nan 8.240 nan 0.000 0.513 374 E N -0.404 119.833 120.200 0.062 0.000 2.489 374 E HA 0.276 4.626 4.350 0.000 0.000 0.204 374 E C -0.142 176.521 176.600 0.103 0.000 1.006 374 E CA -0.643 55.789 56.400 0.054 0.000 0.936 374 E CB 0.191 29.903 29.700 0.021 0.000 1.002 374 E HN 0.477 nan 8.360 nan 0.000 0.488 375 F N 3.636 123.578 119.950 -0.014 0.000 2.595 375 F HA -0.026 4.501 4.527 0.000 0.000 0.359 375 F C 0.269 176.103 175.800 0.055 0.000 1.147 375 F CA -0.485 57.526 58.000 0.018 0.000 1.341 375 F CB 0.606 39.625 39.000 0.032 0.000 1.104 375 F HN -0.255 nan 8.300 nan 0.000 0.603 376 K N 6.727 126.737 120.400 -0.650 0.000 2.521 376 K HA 0.302 4.622 4.320 0.000 0.000 0.248 376 K C -2.179 174.029 176.600 -0.654 0.000 0.978 376 K CA -0.523 55.486 56.287 -0.463 0.000 0.947 376 K CB 1.067 33.436 32.500 -0.218 0.000 1.165 376 K HN 0.762 nan 8.250 nan 0.000 0.445 377 Y N 1.889 121.830 120.300 -0.598 0.000 2.362 377 Y HA 0.259 4.809 4.550 0.000 0.000 0.326 377 Y C -1.065 174.734 175.900 -0.170 0.000 1.083 377 Y CA -0.825 57.021 58.100 -0.424 0.000 1.073 377 Y CB 1.867 40.058 38.460 -0.448 0.000 1.211 377 Y HN 0.644 nan 8.280 nan 0.000 0.433 378 N N 4.798 123.237 118.700 -0.435 0.000 2.415 378 N HA 0.020 4.760 4.740 0.000 0.000 0.250 378 N C 0.516 175.907 175.510 -0.198 0.000 1.127 378 N CA 0.501 53.401 53.050 -0.251 0.000 0.945 378 N CB 0.625 38.966 38.487 -0.243 0.000 1.196 378 N HN 0.830 nan 8.380 nan 0.000 0.499 379 D N 0.970 121.419 120.400 0.082 0.000 2.239 379 D HA -0.182 4.458 4.640 0.000 0.000 0.202 379 D C 1.347 177.717 176.300 0.116 0.000 0.993 379 D CA 1.290 55.422 54.000 0.220 0.000 0.874 379 D CB 0.088 40.978 40.800 0.150 0.000 0.922 379 D HN 0.653 nan 8.370 nan 0.000 0.464 380 S N -0.447 115.260 115.700 0.012 0.000 2.603 380 S HA -0.019 4.451 4.470 0.000 0.000 0.229 380 S C 1.364 175.952 174.600 -0.020 0.000 0.972 380 S CA 0.132 58.329 58.200 -0.005 0.000 0.935 380 S CB -0.002 63.184 63.200 -0.023 0.000 0.769 380 S HN 0.093 nan 8.310 nan 0.000 0.536 381 N N 0.813 119.479 118.700 -0.057 0.000 2.422 381 N HA 0.111 4.851 4.740 0.000 0.000 0.181 381 N C 0.166 175.733 175.510 0.094 0.000 1.080 381 N CA -0.029 52.988 53.050 -0.055 0.000 0.893 381 N CB -0.413 37.917 38.487 -0.260 0.000 0.973 381 N HN 0.443 nan 8.380 nan 0.000 0.456 382 c N 3.722 122.423 118.600 0.169 0.000 2.657 382 c HA 0.181 4.751 4.570 0.000 0.000 0.404 382 c C -2.097 171.999 174.090 0.010 0.000 1.369 382 c CA -1.351 55.053 56.329 0.124 0.000 1.665 382 c CB -0.380 42.178 42.510 0.079 0.000 2.453 382 c HN 0.220 nan 8.230 nan 0.000 0.599 383 P HA 0.197 nan 4.420 nan 0.000 0.268 383 P C 0.170 177.423 177.300 -0.078 0.000 1.541 383 P CA 0.187 63.276 63.100 -0.018 0.000 1.093 383 P CB 0.158 31.882 31.700 0.039 0.000 1.551 384 I N 1.388 121.921 120.570 -0.063 0.000 3.941 384 I HA -0.069 4.101 4.170 0.000 0.000 0.321 384 I C 1.981 178.070 176.117 -0.047 0.000 1.284 384 I CA 0.766 62.022 61.300 -0.074 0.000 1.226 384 I CB -1.007 36.953 38.000 -0.067 0.000 1.045 384 I HN 0.198 nan 8.210 nan 0.000 0.420 385 T N -0.833 113.702 114.554 -0.030 0.000 2.718 385 T HA -0.276 4.074 4.350 0.000 0.000 0.266 385 T C 1.678 176.364 174.700 -0.023 0.000 1.033 385 T CA 1.471 63.558 62.100 -0.022 0.000 1.151 385 T CB -0.221 68.640 68.868 -0.011 0.000 0.853 385 T HN 0.081 nan 8.240 nan 0.000 0.466 386 K N 0.115 120.504 120.400 -0.018 0.000 2.455 386 K HA 0.323 4.643 4.320 0.000 0.000 0.206 386 K C -0.617 175.973 176.600 -0.017 0.000 1.027 386 K CA -0.163 56.114 56.287 -0.015 0.000 1.113 386 K CB 0.267 32.765 32.500 -0.002 0.000 0.850 386 K HN 0.391 nan 8.250 nan 0.000 0.503 387 c N 3.091 121.674 118.600 -0.028 0.000 2.317 387 c HA 0.237 4.807 4.570 0.000 0.000 0.306 387 c C 0.331 174.395 174.090 -0.044 0.000 1.087 387 c CA -1.154 55.163 56.329 -0.020 0.000 1.529 387 c CB -0.367 42.125 42.510 -0.029 0.000 1.880 387 c HN 0.434 nan 8.230 nan 0.000 0.417 388 Q N 1.562 121.312 119.800 -0.083 0.000 2.337 388 Q HA 0.306 4.646 4.340 0.000 0.000 0.270 388 Q C -0.226 175.670 176.000 -0.173 0.000 1.002 388 Q CA 0.415 56.079 55.803 -0.232 0.000 0.888 388 Q CB 0.388 28.884 28.738 -0.402 0.000 1.222 388 Q HN 0.815 nan 8.270 nan 0.000 0.400 389 Y N -0.708 119.577 120.300 -0.025 0.000 4.839 389 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 389 Y C -0.195 175.681 175.900 -0.040 0.000 0.883 389 Y CA 0.472 58.557 58.100 -0.025 0.000 1.671 389 Y CB -1.325 37.125 38.460 -0.017 0.000 1.041 389 Y HN 0.653 nan 8.280 nan 0.000 0.450 390 S N 1.806 117.537 115.700 0.053 0.000 2.480 390 S HA 0.519 4.989 4.470 0.000 0.000 0.286 390 S C -0.036 174.543 174.600 -0.035 0.000 1.180 390 S CA -0.891 57.297 58.200 -0.021 0.000 1.075 390 S CB 1.355 64.505 63.200 -0.083 0.000 0.996 390 S HN 0.113 nan 8.310 nan 0.000 0.487 391 K N 3.220 123.596 120.400 -0.040 0.000 2.203 391 K HA 0.357 4.677 4.320 0.000 0.000 0.251 391 K C -1.851 174.724 176.600 -0.042 0.000 0.944 391 K CA -2.368 53.902 56.287 -0.029 0.000 0.829 391 K CB 1.146 33.642 32.500 -0.007 0.000 1.125 391 K HN 0.231 nan 8.250 nan 0.000 0.430 392 P HA -0.228 nan 4.420 nan 0.000 0.219 392 P C 0.308 177.628 177.300 0.035 0.000 1.146 392 P CA 1.434 64.538 63.100 0.007 0.000 0.808 392 P CB 0.181 31.894 31.700 0.022 0.000 0.779 393 E N -0.785 119.428 120.200 0.021 0.000 2.427 393 E HA -0.103 4.247 4.350 0.000 0.000 0.196 393 E C 1.596 178.195 176.600 -0.002 0.000 1.028 393 E CA 0.250 56.668 56.400 0.030 0.000 0.864 393 E CB -0.811 28.906 29.700 0.029 0.000 0.813 393 E HN 0.120 nan 8.360 nan 0.000 0.514 394 N N 1.296 119.970 118.700 -0.043 0.000 2.061 394 N HA -0.166 4.574 4.740 0.000 0.000 0.193 394 N C 1.641 177.109 175.510 -0.071 0.000 1.030 394 N CA 1.658 54.659 53.050 -0.082 0.000 0.856 394 N CB -0.817 37.561 38.487 -0.180 0.000 1.023 394 N HN 0.336 nan 8.380 nan 0.000 0.424 395 c N 0.557 119.101 118.600 -0.095 0.000 2.432 395 c HA -0.034 4.536 4.570 0.000 0.000 0.277 395 c C 2.678 176.690 174.090 -0.130 0.000 1.249 395 c CA 0.291 56.617 56.329 -0.005 0.000 1.725 395 c CB -1.043 41.489 42.510 0.037 0.000 2.028 395 c HN 0.498 nan 8.230 nan 0.000 0.477 396 R N 0.770 121.110 120.500 -0.266 0.000 2.120 396 R HA -0.068 4.272 4.340 0.000 0.000 0.234 396 R C 1.881 178.155 176.300 -0.044 0.000 1.123 396 R CA 1.359 57.350 56.100 -0.183 0.000 0.975 396 R CB -0.239 30.040 30.300 -0.035 0.000 0.866 396 R HN 0.529 nan 8.270 nan 0.000 0.446 397 L N -0.224 120.989 121.223 -0.017 0.000 2.341 397 L HA 0.035 4.375 4.340 0.000 0.000 0.214 397 L C 1.869 178.746 176.870 0.011 0.000 1.115 397 L CA 0.555 55.396 54.840 0.002 0.000 0.820 397 L CB 0.088 42.158 42.059 0.017 0.000 0.944 397 L HN 0.092 nan 8.230 nan 0.000 0.452 398 S N -0.624 115.106 115.700 0.050 0.000 2.593 398 S HA 0.118 4.588 4.470 0.000 0.000 0.217 398 S C 1.732 176.366 174.600 0.057 0.000 0.966 398 S CA 0.311 58.585 58.200 0.123 0.000 0.914 398 S CB 0.074 63.460 63.200 0.310 0.000 0.776 398 S HN 0.249 nan 8.310 nan 0.000 0.523 399 M N 1.038 120.602 119.600 -0.060 0.000 2.595 399 M HA 0.191 4.671 4.480 0.000 0.000 0.248 399 M C 1.074 177.257 176.300 -0.196 0.000 1.119 399 M CA 0.219 55.417 55.300 -0.169 0.000 1.079 399 M CB -0.800 31.555 32.600 -0.408 0.000 1.472 399 M HN 0.213 nan 8.290 nan 0.000 0.501 400 G N -0.089 108.614 108.800 -0.163 0.000 2.537 400 G HA2 0.529 4.489 3.960 0.000 0.000 0.308 400 G HA3 0.529 4.489 3.960 0.000 0.000 0.308 400 G C 0.834 175.557 174.900 -0.294 0.000 1.237 400 G CA -0.719 44.257 45.100 -0.206 0.000 0.968 400 G HN 0.340 nan 8.290 nan 0.000 0.481 401 I N -2.117 118.134 120.570 -0.532 0.000 2.530 401 I HA 0.096 4.266 4.170 0.000 0.000 0.257 401 I C 0.727 176.635 176.117 -0.348 0.000 1.179 401 I CA 0.660 61.382 61.300 -0.963 0.000 1.440 401 I CB -0.247 36.852 38.000 -1.501 0.000 1.087 401 I HN 0.214 nan 8.210 nan 0.000 0.440 402 R N -0.115 120.274 120.500 -0.186 0.000 2.836 402 R HA 0.439 4.779 4.340 0.000 0.000 0.269 402 R C -2.214 174.066 176.300 -0.034 0.000 1.010 402 R CA -1.699 54.371 56.100 -0.050 0.000 0.930 402 R CB 0.447 30.730 30.300 -0.029 0.000 1.218 402 R HN -0.291 nan 8.270 nan 0.000 0.473 403 P HA -0.054 nan 4.420 nan 0.000 0.226 403 P C -0.208 177.092 177.300 -0.001 0.000 1.153 403 P CA 1.001 64.104 63.100 0.004 0.000 0.777 403 P CB 0.245 31.956 31.700 0.020 0.000 0.794 404 N N -1.143 117.555 118.700 -0.002 0.000 2.275 404 N HA 0.055 4.795 4.740 0.000 0.000 0.236 404 N C -0.082 175.427 175.510 -0.001 0.000 1.154 404 N CA 0.094 53.146 53.050 0.003 0.000 0.866 404 N CB 0.197 38.690 38.487 0.010 0.000 1.093 404 N HN 0.127 nan 8.380 nan 0.000 0.515 405 S N -0.032 115.655 115.700 -0.021 0.000 2.563 405 S HA -0.050 4.420 4.470 0.000 0.000 0.284 405 S C 1.191 175.790 174.600 -0.002 0.000 1.331 405 S CA -0.292 57.898 58.200 -0.017 0.000 1.047 405 S CB 1.146 64.309 63.200 -0.061 0.000 0.859 405 S HN 0.361 nan 8.310 nan 0.000 0.514 406 H N 2.140 121.139 119.070 -0.118 0.000 2.428 406 H HA 0.038 4.594 4.556 0.000 0.000 0.296 406 H C -0.391 174.747 175.328 -0.316 0.000 1.062 406 H CA 0.856 56.752 56.048 -0.254 0.000 1.350 406 H CB 0.075 29.601 29.762 -0.395 0.000 1.403 406 H HN 0.753 nan 8.280 nan 0.000 0.533 407 Y N -0.083 120.143 120.300 -0.123 0.000 2.567 407 Y HA 0.276 4.826 4.550 0.000 0.000 0.333 407 Y C 0.186 175.997 175.900 -0.148 0.000 1.106 407 Y CA -1.484 56.525 58.100 -0.151 0.000 1.157 407 Y CB 1.295 39.783 38.460 0.047 0.000 1.277 407 Y HN -0.005 nan 8.280 nan 0.000 0.490 408 I N -0.644 119.936 120.570 0.017 0.000 2.863 408 I HA 0.561 4.731 4.170 0.000 0.000 0.311 408 I C -1.476 174.540 176.117 -0.168 0.000 1.026 408 I CA -1.219 59.981 61.300 -0.166 0.000 1.077 408 I CB 1.277 39.023 38.000 -0.424 0.000 1.262 408 I HN 0.340 nan 8.210 nan 0.000 0.461 409 L N 3.187 124.270 121.223 -0.234 0.000 2.287 409 L HA 0.640 4.980 4.340 0.000 0.000 0.287 409 L C -0.282 176.513 176.870 -0.124 0.000 1.022 409 L CA -0.617 54.057 54.840 -0.277 0.000 0.814 409 L CB 1.229 43.103 42.059 -0.309 0.000 1.217 409 L HN 0.608 nan 8.230 nan 0.000 0.420 410 R N 2.167 122.646 120.500 -0.036 0.000 2.310 410 R HA 0.382 4.722 4.340 0.000 0.000 0.324 410 R C -0.439 175.941 176.300 0.133 0.000 0.955 410 R CA -0.133 56.042 56.100 0.126 0.000 0.830 410 R CB 1.477 31.998 30.300 0.369 0.000 1.154 410 R HN 0.568 nan 8.270 nan 0.000 0.458 411 S N 1.604 117.410 115.700 0.176 0.000 2.584 411 S HA 0.703 5.173 4.470 0.000 0.000 0.270 411 S C 0.157 174.927 174.600 0.283 0.000 1.346 411 S CA 0.714 59.074 58.200 0.267 0.000 1.018 411 S CB 1.060 64.448 63.200 0.314 0.000 0.899 411 S HN 0.831 nan 8.310 nan 0.000 0.542 412 G N 0.703 109.705 108.800 0.337 0.000 2.512 412 G HA2 0.435 4.395 3.960 0.000 0.000 0.186 412 G HA3 0.435 4.395 3.960 0.000 0.000 0.186 412 G C -2.024 173.009 174.900 0.222 0.000 1.189 412 G CA -0.722 44.421 45.100 0.072 0.000 0.994 412 G HN 0.624 nan 8.290 nan 0.000 0.506 413 L N 0.026 121.290 121.223 0.069 0.000 2.354 413 L HA 0.673 5.013 4.340 0.000 0.000 0.264 413 L C -0.824 176.245 176.870 0.331 0.000 1.008 413 L CA -0.791 54.214 54.840 0.274 0.000 0.819 413 L CB 2.471 44.688 42.059 0.263 0.000 1.339 413 L HN 0.331 nan 8.230 nan 0.000 0.420 414 L N 2.576 124.062 121.223 0.438 0.000 2.280 414 L HA 0.423 4.764 4.340 0.000 0.000 0.287 414 L C -0.088 177.006 176.870 0.373 0.000 1.023 414 L CA -0.286 54.801 54.840 0.411 0.000 0.819 414 L CB 1.369 43.661 42.059 0.390 0.000 1.212 414 L HN 0.477 nan 8.230 nan 0.000 0.420 415 K N 3.110 123.656 120.400 0.243 0.000 2.174 415 K HA 0.248 4.568 4.320 0.000 0.000 0.275 415 K C -1.609 175.049 176.600 0.095 0.000 1.015 415 K CA -0.406 55.889 56.287 0.013 0.000 0.933 415 K CB 0.952 33.474 32.500 0.037 0.000 1.025 415 K HN 0.447 nan 8.250 nan 0.000 0.463 416 Y N 4.103 124.288 120.300 -0.192 0.000 2.359 416 Y HA 0.197 4.747 4.550 0.000 0.000 0.336 416 Y C -1.024 174.765 175.900 -0.184 0.000 1.098 416 Y CA -1.029 57.013 58.100 -0.096 0.000 1.272 416 Y CB 0.714 39.205 38.460 0.052 0.000 1.112 416 Y HN 0.593 nan 8.280 nan 0.000 0.481 417 N N 5.397 123.867 118.700 -0.383 0.000 2.430 417 N HA 0.170 4.910 4.740 0.000 0.000 0.265 417 N C 0.672 175.934 175.510 -0.414 0.000 1.100 417 N CA 0.297 53.153 53.050 -0.323 0.000 0.961 417 N CB 1.087 39.443 38.487 -0.220 0.000 1.075 417 N HN 0.937 nan 8.380 nan 0.000 0.478 418 L N 1.830 122.888 121.223 -0.275 0.000 2.156 418 L HA -0.093 4.247 4.340 0.000 0.000 0.208 418 L C 1.895 178.671 176.870 -0.156 0.000 1.095 418 L CA 0.827 55.538 54.840 -0.214 0.000 0.770 418 L CB -0.270 41.696 42.059 -0.155 0.000 0.914 418 L HN 0.578 nan 8.230 nan 0.000 0.439 419 S N -2.198 113.422 115.700 -0.133 0.000 2.660 419 S HA -0.089 4.381 4.470 0.000 0.000 0.223 419 S C 0.670 175.212 174.600 -0.096 0.000 0.963 419 S CA 0.115 58.261 58.200 -0.091 0.000 0.932 419 S CB -0.409 62.750 63.200 -0.068 0.000 0.775 419 S HN 0.300 nan 8.310 nan 0.000 0.531 420 D N 1.360 121.677 120.400 -0.138 0.000 3.133 420 D HA 0.501 5.141 4.640 0.000 0.000 0.288 420 D C 0.801 177.033 176.300 -0.114 0.000 1.346 420 D CA 0.791 54.714 54.000 -0.128 0.000 0.934 420 D CB -0.194 40.507 40.800 -0.166 0.000 1.042 420 D HN 0.504 nan 8.370 nan 0.000 0.506 421 G N 1.524 110.277 108.800 -0.078 0.000 2.698 421 G HA2 -0.244 3.716 3.960 0.000 0.000 0.225 421 G HA3 -0.244 3.716 3.960 0.000 0.000 0.225 421 G C 0.443 175.313 174.900 -0.049 0.000 1.345 421 G CA -0.160 44.906 45.100 -0.056 0.000 0.871 421 G HN 0.308 nan 8.290 nan 0.000 0.540 422 E N 0.298 120.484 120.200 -0.023 0.000 2.474 422 E HA 0.192 4.542 4.350 0.000 0.000 0.195 422 E C 0.799 177.410 176.600 0.019 0.000 1.039 422 E CA 0.780 57.180 56.400 0.001 0.000 0.881 422 E CB 0.121 29.827 29.700 0.011 0.000 0.970 422 E HN 0.624 nan 8.360 nan 0.000 0.486 423 N N 0.090 118.786 118.700 -0.007 0.000 2.723 423 N HA 0.274 5.014 4.740 0.000 0.000 0.290 423 N C -2.877 172.607 175.510 -0.045 0.000 1.882 423 N CA -1.669 51.384 53.050 0.004 0.000 0.851 423 N CB 0.523 39.015 38.487 0.008 0.000 1.234 423 N HN -0.163 nan 8.380 nan 0.000 0.491 424 P HA 0.064 nan 4.420 nan 0.000 0.271 424 P C -0.355 176.812 177.300 -0.222 0.000 1.233 424 P CA -0.214 62.701 63.100 -0.308 0.000 0.789 424 P CB 0.790 32.040 31.700 -0.751 0.000 0.951 425 K N 1.338 121.606 120.400 -0.221 0.000 2.263 425 K HA 0.311 4.631 4.320 0.000 0.000 0.272 425 K C -0.837 175.763 176.600 -0.001 0.000 1.033 425 K CA -0.738 55.510 56.287 -0.066 0.000 0.884 425 K CB 0.536 33.005 32.500 -0.053 0.000 1.107 425 K HN 0.230 nan 8.250 nan 0.000 0.460 426 V N 2.418 122.417 119.914 0.142 0.000 2.508 426 V HA 0.297 4.417 4.120 0.000 0.000 0.281 426 V C -0.081 176.109 176.094 0.159 0.000 1.041 426 V CA -0.759 61.674 62.300 0.221 0.000 1.016 426 V CB 0.923 32.886 31.823 0.234 0.000 0.984 426 V HN 0.347 nan 8.190 nan 0.000 0.478 427 V N 5.393 125.407 119.914 0.168 0.000 2.531 427 V HA 0.426 4.546 4.120 0.000 0.000 0.301 427 V C -0.479 175.747 176.094 0.221 0.000 1.034 427 V CA -0.464 61.933 62.300 0.162 0.000 0.865 427 V CB 1.541 33.426 31.823 0.103 0.000 0.995 427 V HN 0.787 nan 8.190 nan 0.000 0.424 428 F N 6.077 126.075 119.950 0.080 0.000 2.420 428 F HA 0.639 5.166 4.527 0.000 0.000 0.352 428 F C -0.100 175.728 175.800 0.047 0.000 1.108 428 F CA -0.785 57.247 58.000 0.053 0.000 1.162 428 F CB 0.616 39.606 39.000 -0.017 0.000 1.118 428 F HN 0.366 nan 8.300 nan 0.000 0.510 429 I N 6.766 126.914 120.570 -0.703 0.000 2.330 429 I HA 0.220 4.390 4.170 0.000 0.000 0.289 429 I C -0.295 175.141 176.117 -1.134 0.000 1.001 429 I CA -0.757 60.153 61.300 -0.651 0.000 1.193 429 I CB 1.296 39.140 38.000 -0.259 0.000 1.345 429 I HN 0.612 nan 8.210 nan 0.000 0.461 430 E N 6.720 126.386 120.200 -0.890 0.000 2.374 430 E HA 0.408 4.758 4.350 0.000 0.000 0.260 430 E C -0.503 175.962 176.600 -0.226 0.000 1.101 430 E CA -0.671 55.423 56.400 -0.510 0.000 0.907 430 E CB 2.138 31.833 29.700 -0.009 0.000 1.014 430 E HN 0.525 nan 8.360 nan 0.000 0.427 431 I N 1.668 122.182 120.570 -0.094 0.000 2.581 431 I HA 0.029 4.199 4.170 0.000 0.000 0.288 431 I C 0.503 176.627 176.117 0.011 0.000 1.047 431 I CA -0.210 61.036 61.300 -0.090 0.000 1.374 431 I CB 1.353 39.319 38.000 -0.057 0.000 1.423 431 I HN 0.743 nan 8.210 nan 0.000 0.549 432 S N 3.799 119.488 115.700 -0.019 0.000 2.550 432 S HA -0.118 4.352 4.470 0.000 0.000 0.285 432 S C 0.860 175.541 174.600 0.134 0.000 1.326 432 S CA 0.343 58.567 58.200 0.040 0.000 1.037 432 S CB 0.418 63.616 63.200 -0.003 0.000 0.838 432 S HN 0.757 nan 8.310 nan 0.000 0.519 433 D N 1.884 122.367 120.400 0.139 0.000 2.349 433 D HA -0.003 4.637 4.640 0.000 0.000 0.224 433 D C 0.257 176.672 176.300 0.191 0.000 1.029 433 D CA 0.272 54.383 54.000 0.185 0.000 0.879 433 D CB -0.197 40.703 40.800 0.166 0.000 0.906 433 D HN 0.498 nan 8.370 nan 0.000 0.528 434 Q N 1.135 121.052 119.800 0.196 0.000 2.361 434 Q HA 0.006 4.346 4.340 0.000 0.000 0.276 434 Q C 0.261 176.435 176.000 0.291 0.000 1.022 434 Q CA -0.055 55.886 55.803 0.230 0.000 0.898 434 Q CB 0.731 29.611 28.738 0.237 0.000 1.246 434 Q HN 0.335 nan 8.270 nan 0.000 0.410 435 R N 1.197 121.790 120.500 0.154 0.000 2.955 435 R HA -0.237 4.103 4.340 0.000 0.000 0.239 435 R C -0.840 175.389 176.300 -0.117 0.000 0.848 435 R CA -0.100 55.961 56.100 -0.065 0.000 0.586 435 R CB -1.152 28.913 30.300 -0.393 0.000 1.098 435 R HN 0.443 nan 8.270 nan 0.000 0.499 436 L N 1.583 122.848 121.223 0.070 0.000 2.367 436 L HA 0.333 4.673 4.340 0.000 0.000 0.275 436 L C -0.383 176.482 176.870 -0.010 0.000 1.129 436 L CA 0.712 55.612 54.840 0.099 0.000 0.839 436 L CB 1.742 43.956 42.059 0.259 0.000 1.133 436 L HN 0.342 nan 8.230 nan 0.000 0.453 437 S N 4.332 119.982 115.700 -0.084 0.000 2.667 437 S HA 0.509 4.979 4.470 0.000 0.000 0.292 437 S C -0.522 174.048 174.600 -0.050 0.000 1.126 437 S CA -0.741 57.361 58.200 -0.164 0.000 0.881 437 S CB 1.505 64.507 63.200 -0.330 0.000 1.132 437 S HN 0.736 nan 8.310 nan 0.000 0.492 438 I N 2.538 123.092 120.570 -0.025 0.000 2.741 438 I HA 0.170 4.340 4.170 0.000 0.000 0.288 438 I C 0.996 177.155 176.117 0.070 0.000 1.192 438 I CA 0.085 61.406 61.300 0.034 0.000 1.426 438 I CB -0.144 37.929 38.000 0.121 0.000 1.367 438 I HN 0.799 nan 8.210 nan 0.000 0.563 439 G N 6.045 114.876 108.800 0.052 0.000 2.115 439 G HA2 0.159 4.119 3.960 0.000 0.000 0.244 439 G HA3 0.159 4.119 3.960 0.000 0.000 0.244 439 G C -0.243 174.797 174.900 0.233 0.000 1.105 439 G CA 0.368 45.531 45.100 0.105 0.000 0.893 439 G HN 0.871 nan 8.290 nan 0.000 0.443 440 S N 2.601 118.416 115.700 0.192 0.000 2.607 440 S HA 0.702 5.172 4.470 0.000 0.000 0.273 440 S C -3.212 171.187 174.600 -0.335 0.000 1.148 440 S CA -1.729 56.432 58.200 -0.065 0.000 0.833 440 S CB 2.382 65.254 63.200 -0.548 0.000 1.130 440 S HN 0.322 nan 8.310 nan 0.000 0.470 441 P HA 0.207 nan 4.420 nan 0.000 0.258 441 P C -0.648 176.624 177.300 -0.047 0.000 1.172 441 P CA 0.724 63.462 63.100 -0.602 0.000 0.762 441 P CB 0.225 31.633 31.700 -0.485 0.000 0.764 442 S N 2.628 118.373 115.700 0.075 0.000 2.740 442 S HA 0.685 5.156 4.470 0.000 0.000 0.300 442 S C -0.670 174.023 174.600 0.156 0.000 1.147 442 S CA -0.774 57.494 58.200 0.113 0.000 0.871 442 S CB 2.027 65.209 63.200 -0.030 0.000 1.173 442 S HN 0.326 nan 8.310 nan 0.000 0.510 443 K N 1.260 121.644 120.400 -0.026 0.000 2.565 443 K HA 0.500 4.820 4.320 0.000 0.000 0.251 443 K C -1.981 174.588 176.600 -0.051 0.000 0.956 443 K CA -0.354 56.009 56.287 0.126 0.000 0.809 443 K CB 1.514 34.231 32.500 0.361 0.000 1.267 443 K HN 0.689 nan 8.250 nan 0.000 0.438 444 I N 5.381 126.015 120.570 0.107 0.000 2.412 444 I HA 0.511 4.681 4.170 0.000 0.000 0.296 444 I C -1.578 174.692 176.117 0.255 0.000 0.987 444 I CA -0.758 60.637 61.300 0.158 0.000 1.180 444 I CB 0.865 39.041 38.000 0.293 0.000 1.340 444 I HN 0.722 nan 8.210 nan 0.000 0.455 445 Y N 4.251 124.606 120.300 0.093 0.000 2.552 445 Y HA 0.500 5.050 4.550 0.000 0.000 0.337 445 Y C -1.577 174.336 175.900 0.023 0.000 1.094 445 Y CA -1.438 56.713 58.100 0.085 0.000 1.028 445 Y CB 0.693 39.203 38.460 0.083 0.000 1.321 445 Y HN 0.347 nan 8.280 nan 0.000 0.456 446 D N 2.349 122.896 120.400 0.246 0.000 2.317 446 D HA 0.299 4.939 4.640 0.000 0.000 0.252 446 D C -0.866 175.577 176.300 0.238 0.000 1.174 446 D CA 0.319 54.412 54.000 0.156 0.000 0.866 446 D CB 1.794 42.701 40.800 0.178 0.000 1.127 446 D HN 0.528 nan 8.370 nan 0.000 0.467 447 S N 2.568 118.315 115.700 0.078 0.000 2.594 447 S HA 0.335 4.805 4.470 0.000 0.000 0.296 447 S C 0.377 174.997 174.600 0.034 0.000 1.124 447 S CA -0.657 57.611 58.200 0.112 0.000 1.011 447 S CB 0.269 63.462 63.200 -0.012 0.000 1.016 447 S HN 0.515 nan 8.310 nan 0.000 0.485 448 L N 3.842 125.115 121.223 0.083 0.000 3.737 448 L HA -0.256 4.085 4.340 0.000 0.000 0.418 448 L C 1.156 178.040 176.870 0.023 0.000 1.216 448 L CA 0.544 55.407 54.840 0.039 0.000 0.915 448 L CB -1.933 40.118 42.059 -0.013 0.000 1.834 448 L HN 1.205 nan 8.230 nan 0.000 0.943 449 G N -0.432 108.394 108.800 0.044 0.000 2.143 449 G HA2 -0.307 3.653 3.960 0.000 0.000 0.248 449 G HA3 -0.307 3.653 3.960 0.000 0.000 0.248 449 G C -0.055 174.850 174.900 0.008 0.000 0.991 449 G CA 0.706 45.827 45.100 0.034 0.000 0.689 449 G HN 0.692 nan 8.290 nan 0.000 0.522 450 Q N -0.359 119.433 119.800 -0.015 0.000 2.309 450 Q HA 0.598 4.939 4.340 0.000 0.000 0.273 450 Q C -2.962 172.987 176.000 -0.085 0.000 1.040 450 Q CA -2.101 53.676 55.803 -0.044 0.000 0.834 450 Q CB 2.673 31.383 28.738 -0.047 0.000 1.345 450 Q HN 0.102 nan 8.270 nan 0.000 0.414 451 P HA 0.115 nan 4.420 nan 0.000 0.271 451 P C -1.262 175.899 177.300 -0.232 0.000 1.216 451 P CA -0.179 62.835 63.100 -0.144 0.000 0.776 451 P CB 0.863 32.498 31.700 -0.108 0.000 0.881 452 V N 3.751 123.406 119.914 -0.432 0.000 2.709 452 V HA 0.434 4.554 4.120 0.000 0.000 0.308 452 V C -0.668 175.211 176.094 -0.360 0.000 1.062 452 V CA -0.520 61.479 62.300 -0.502 0.000 0.901 452 V CB 1.732 33.017 31.823 -0.897 0.000 1.003 452 V HN 0.391 nan 8.190 nan 0.000 0.425 453 F N 4.580 124.403 119.950 -0.212 0.000 2.443 453 F HA 0.693 5.220 4.527 0.000 0.000 0.335 453 F C -0.869 175.115 175.800 0.307 0.000 1.104 453 F CA -0.650 57.351 58.000 0.001 0.000 1.013 453 F CB 1.455 40.392 39.000 -0.105 0.000 1.136 453 F HN 0.553 nan 8.300 nan 0.000 0.470 454 Y N 5.367 125.572 120.300 -0.158 0.000 2.391 454 Y HA 0.430 4.980 4.550 0.000 0.000 0.341 454 Y C -1.302 174.558 175.900 -0.067 0.000 0.965 454 Y CA -0.679 57.516 58.100 0.157 0.000 1.067 454 Y CB 1.319 39.896 38.460 0.196 0.000 1.199 454 Y HN 0.654 nan 8.280 nan 0.000 0.450 455 Q N 5.103 124.650 119.800 -0.421 0.000 2.331 455 Q HA 0.743 5.083 4.340 0.000 0.000 0.267 455 Q C -1.043 174.401 176.000 -0.927 0.000 1.006 455 Q CA -0.997 54.552 55.803 -0.423 0.000 0.818 455 Q CB 1.712 30.494 28.738 0.074 0.000 1.276 455 Q HN 0.974 nan 8.270 nan 0.000 0.450 456 A N 2.670 125.065 122.820 -0.709 0.000 2.483 456 A HA 0.245 4.565 4.320 0.000 0.000 0.238 456 A C -0.276 177.046 177.584 -0.438 0.000 1.070 456 A CA -0.006 51.687 52.037 -0.574 0.000 0.770 456 A CB 0.440 19.126 19.000 -0.523 0.000 1.008 456 A HN 0.704 nan 8.150 nan 0.000 0.497 457 S N 1.748 117.328 115.700 -0.199 0.000 2.543 457 S HA 0.399 4.869 4.470 0.000 0.000 0.299 457 S C -0.551 174.170 174.600 0.202 0.000 1.125 457 S CA -0.187 57.945 58.200 -0.113 0.000 1.098 457 S CB -0.312 62.774 63.200 -0.190 0.000 1.063 457 S HN 0.512 nan 8.310 nan 0.000 0.493 458 F N 2.239 122.113 119.950 -0.127 0.000 2.639 458 F HA 0.269 4.796 4.527 0.000 0.000 0.300 458 F C 1.537 177.322 175.800 -0.024 0.000 1.109 458 F CA -0.758 57.185 58.000 -0.094 0.000 1.335 458 F CB -0.714 38.276 39.000 -0.017 0.000 1.014 458 F HN 0.542 nan 8.300 nan 0.000 0.537 459 S N -1.445 114.302 115.700 0.078 0.000 4.294 459 S HA 0.152 4.622 4.470 0.000 0.000 0.254 459 S C 0.940 175.524 174.600 -0.027 0.000 1.087 459 S CA -0.305 57.928 58.200 0.055 0.000 1.452 459 S CB 0.046 63.319 63.200 0.121 0.000 1.502 459 S HN 0.292 nan 8.310 nan 0.000 0.698 460 W N 1.526 122.850 121.300 0.039 0.000 2.800 460 W HA 0.286 4.946 4.660 0.000 0.000 0.249 460 W C -0.145 176.374 176.519 -0.001 0.000 1.294 460 W CA 0.844 58.201 57.345 0.019 0.000 1.402 460 W CB -0.630 28.846 29.460 0.026 0.000 1.126 460 W HN 0.455 nan 8.180 nan 0.000 0.652 461 D N 2.696 122.630 120.400 -0.777 0.000 2.494 461 D HA 0.035 4.675 4.640 0.000 0.000 0.217 461 D C 1.312 177.408 176.300 -0.340 0.000 1.153 461 D CA 0.411 54.011 54.000 -0.667 0.000 0.954 461 D CB 0.711 40.857 40.800 -1.090 0.000 1.034 461 D HN 0.053 nan 8.370 nan 0.000 0.518 462 T N 0.024 114.482 114.554 -0.161 0.000 3.060 462 T HA 0.122 4.472 4.350 0.000 0.000 0.249 462 T C 1.046 175.641 174.700 -0.176 0.000 1.079 462 T CA -0.370 61.641 62.100 -0.149 0.000 1.013 462 T CB -0.022 68.789 68.868 -0.095 0.000 0.975 462 T HN 0.074 nan 8.240 nan 0.000 0.518 463 M N 1.609 121.124 119.600 -0.142 0.000 2.241 463 M HA 0.410 4.890 4.480 0.000 0.000 0.335 463 M C 0.456 176.646 176.300 -0.183 0.000 1.122 463 M CA -2.289 52.928 55.300 -0.139 0.000 1.164 463 M CB 0.285 32.852 32.600 -0.055 0.000 1.459 463 M HN 0.222 nan 8.290 nan 0.000 0.461 464 I N 2.745 123.201 120.570 -0.191 0.000 2.752 464 I HA -0.095 4.075 4.170 0.000 0.000 0.289 464 I C 0.098 176.193 176.117 -0.037 0.000 1.197 464 I CA 0.551 61.746 61.300 -0.175 0.000 1.432 464 I CB 0.128 37.969 38.000 -0.266 0.000 1.359 464 I HN 0.507 nan 8.210 nan 0.000 0.571 465 K N 9.563 129.898 120.400 -0.108 0.000 2.354 465 K HA 0.400 4.720 4.320 0.000 0.000 0.257 465 K C -1.003 175.888 176.600 0.486 0.000 1.062 465 K CA -0.277 55.984 56.287 -0.045 0.000 0.971 465 K CB 0.782 32.953 32.500 -0.548 0.000 1.305 465 K HN 0.543 nan 8.250 nan 0.000 0.449 466 F N -1.424 118.843 119.950 0.529 0.000 2.779 466 F HA 0.790 5.317 4.527 0.000 0.000 0.316 466 F C -0.438 175.614 175.800 0.420 0.000 1.164 466 F CA -0.965 57.394 58.000 0.599 0.000 0.924 466 F CB 1.549 40.898 39.000 0.582 0.000 1.348 466 F HN 0.501 nan 8.300 nan 0.000 0.467 467 G N 0.557 109.320 108.800 -0.061 0.000 2.327 467 G HA2 0.241 4.201 3.960 0.000 0.000 0.291 467 G HA3 0.241 4.201 3.960 0.000 0.000 0.291 467 G C -2.440 172.395 174.900 -0.109 0.000 1.290 467 G CA -0.996 43.922 45.100 -0.304 0.000 0.857 467 G HN 0.705 nan 8.290 nan 0.000 0.520 468 D N 0.283 120.644 120.400 -0.065 0.000 2.425 468 D HA 0.337 4.977 4.640 0.000 0.000 0.247 468 D C 0.677 176.873 176.300 -0.174 0.000 1.147 468 D CA 0.191 54.167 54.000 -0.041 0.000 0.879 468 D CB 1.713 42.530 40.800 0.028 0.000 1.179 468 D HN 0.219 nan 8.370 nan 0.000 0.456 469 V N 4.946 124.762 119.914 -0.163 0.000 2.415 469 V HA -0.069 4.051 4.120 0.000 0.000 0.267 469 V C 1.526 177.517 176.094 -0.173 0.000 1.042 469 V CA -0.337 61.842 62.300 -0.201 0.000 1.000 469 V CB 0.893 32.612 31.823 -0.173 0.000 1.015 469 V HN 0.420 nan 8.190 nan 0.000 0.478 470 L N 4.209 125.317 121.223 -0.192 0.000 2.027 470 L HA 0.051 4.391 4.340 0.000 0.000 0.206 470 L C 1.241 178.031 176.870 -0.134 0.000 1.074 470 L CA 1.831 56.583 54.840 -0.146 0.000 0.745 470 L CB -0.509 41.462 42.059 -0.146 0.000 0.898 470 L HN 0.831 nan 8.230 nan 0.000 0.433 471 T N -3.768 110.690 114.554 -0.160 0.000 2.821 471 T HA 0.483 4.833 4.350 0.000 0.000 0.306 471 T C 0.354 174.940 174.700 -0.190 0.000 1.313 471 T CA -0.332 61.678 62.100 -0.150 0.000 1.012 471 T CB 1.103 69.902 68.868 -0.115 0.000 1.298 471 T HN -0.281 nan 8.240 nan 0.000 0.502 472 V N 1.997 121.794 119.914 -0.195 0.000 2.735 472 V HA 0.209 4.329 4.120 0.000 0.000 0.234 472 V C 2.331 178.306 176.094 -0.198 0.000 1.121 472 V CA 0.406 62.547 62.300 -0.264 0.000 1.160 472 V CB -0.252 31.329 31.823 -0.404 0.000 0.908 472 V HN 0.832 nan 8.190 nan 0.000 0.495 473 N N 0.362 118.987 118.700 -0.125 0.000 2.457 473 N HA 0.011 4.751 4.740 0.000 0.000 0.180 473 N C -1.997 173.476 175.510 -0.061 0.000 1.050 473 N CA 0.455 53.474 53.050 -0.051 0.000 0.906 473 N CB -0.259 38.233 38.487 0.008 0.000 0.968 473 N HN 0.412 nan 8.380 nan 0.000 0.445 474 P HA 0.212 nan 4.420 nan 0.000 0.295 474 P C -0.869 176.350 177.300 -0.136 0.000 1.404 474 P CA -0.591 62.454 63.100 -0.092 0.000 0.939 474 P CB 1.116 32.775 31.700 -0.068 0.000 1.033 475 L N 5.522 126.642 121.223 -0.172 0.000 2.369 475 L HA 0.426 4.766 4.340 0.000 0.000 0.279 475 L C -0.464 176.261 176.870 -0.242 0.000 1.108 475 L CA -0.169 54.527 54.840 -0.240 0.000 0.852 475 L CB 0.267 42.147 42.059 -0.299 0.000 1.169 475 L HN 0.224 nan 8.230 nan 0.000 0.452 476 V N 6.778 126.535 119.914 -0.262 0.000 2.567 476 V HA 0.585 4.705 4.120 0.000 0.000 0.298 476 V C -1.190 174.682 176.094 -0.371 0.000 1.047 476 V CA -0.445 61.696 62.300 -0.264 0.000 0.880 476 V CB 2.056 33.777 31.823 -0.170 0.000 1.009 476 V HN 0.457 nan 8.190 nan 0.000 0.429 477 V N 5.641 125.212 119.914 -0.573 0.000 2.394 477 V HA 0.444 4.565 4.120 0.000 0.000 0.282 477 V C 0.489 176.071 176.094 -0.853 0.000 1.031 477 V CA -0.535 61.272 62.300 -0.821 0.000 0.881 477 V CB 1.572 32.581 31.823 -1.357 0.000 0.982 477 V HN 0.939 nan 8.190 nan 0.000 0.451 478 N N 4.837 123.219 118.700 -0.530 0.000 3.050 478 N HA 0.108 4.848 4.740 0.000 0.000 0.289 478 N C -0.360 174.962 175.510 -0.313 0.000 1.209 478 N CA -0.443 52.400 53.050 -0.346 0.000 1.154 478 N CB -0.116 38.229 38.487 -0.236 0.000 1.444 478 N HN 0.605 nan 8.380 nan 0.000 0.529 479 W N 2.526 123.760 121.300 -0.109 0.000 2.343 479 W HA 0.046 4.706 4.660 0.000 0.000 0.337 479 W C 0.966 177.371 176.519 -0.191 0.000 1.320 479 W CA -0.730 56.553 57.345 -0.104 0.000 1.290 479 W CB 0.365 29.808 29.460 -0.029 0.000 1.206 479 W HN -0.004 nan 8.180 nan 0.000 0.565 480 R N 2.884 123.362 120.500 -0.038 0.000 2.570 480 R HA -0.021 4.319 4.340 0.000 0.000 0.277 480 R C 0.087 176.399 176.300 0.020 0.000 1.039 480 R CA -0.246 55.741 56.100 -0.188 0.000 1.065 480 R CB -0.053 30.092 30.300 -0.257 0.000 0.964 480 R HN 0.409 nan 8.270 nan 0.000 0.428 481 N N 2.546 121.232 118.700 -0.023 0.000 3.254 481 N HA -0.048 4.692 4.740 0.000 0.000 0.308 481 N C -0.205 175.334 175.510 0.049 0.000 1.281 481 N CA 0.169 53.233 53.050 0.023 0.000 1.212 481 N CB -0.135 38.356 38.487 0.007 0.000 1.478 481 N HN 0.363 nan 8.380 nan 0.000 0.548 482 N N 0.562 119.319 118.700 0.095 0.000 2.472 482 N HA 0.072 4.812 4.740 0.000 0.000 0.277 482 N C 0.489 176.043 175.510 0.074 0.000 1.081 482 N CA 0.163 53.291 53.050 0.131 0.000 0.973 482 N CB 0.914 39.550 38.487 0.248 0.000 1.105 482 N HN 0.230 nan 8.380 nan 0.000 0.470 483 T N -0.320 114.274 114.554 0.066 0.000 3.145 483 T HA 0.138 4.488 4.350 0.000 0.000 0.281 483 T C 1.092 175.820 174.700 0.047 0.000 1.003 483 T CA 0.093 62.222 62.100 0.049 0.000 0.901 483 T CB -0.553 68.339 68.868 0.041 0.000 1.112 483 T HN 0.268 nan 8.240 nan 0.000 0.535 484 V N -2.178 117.748 119.914 0.020 0.000 3.497 484 V HA 0.569 4.689 4.120 0.000 0.000 0.272 484 V C 0.002 176.029 176.094 -0.112 0.000 1.474 484 V CA -0.479 61.823 62.300 0.004 0.000 1.025 484 V CB 0.098 31.922 31.823 0.002 0.000 0.820 484 V HN 0.302 nan 8.190 nan 0.000 0.437 485 I N 1.609 122.000 120.570 -0.298 0.000 2.412 485 I HA 0.784 4.954 4.170 0.000 0.000 0.296 485 I C 0.071 175.898 176.117 -0.483 0.000 0.987 485 I CA 0.267 61.203 61.300 -0.608 0.000 1.180 485 I CB 1.215 38.513 38.000 -1.170 0.000 1.340 485 I HN 0.345 nan 8.210 nan 0.000 0.455 486 S N 5.722 121.069 115.700 -0.589 0.000 2.880 486 S HA 0.796 5.266 4.470 0.000 0.000 0.308 486 S C -1.208 173.099 174.600 -0.488 0.000 1.195 486 S CA -0.624 57.261 58.200 -0.525 0.000 0.866 486 S CB 2.155 64.943 63.200 -0.687 0.000 1.254 486 S HN 0.769 nan 8.310 nan 0.000 0.571 487 R N 0.407 120.682 120.500 -0.375 0.000 2.740 487 R HA 0.528 4.868 4.340 0.000 0.000 0.273 487 R C -3.535 172.632 176.300 -0.223 0.000 0.998 487 R CA -2.030 53.920 56.100 -0.251 0.000 0.900 487 R CB 0.344 30.564 30.300 -0.132 0.000 1.223 487 R HN 0.383 nan 8.270 nan 0.000 0.466 488 P HA 0.138 nan 4.420 nan 0.000 0.261 488 P C -0.118 177.107 177.300 -0.125 0.000 1.203 488 P CA 0.447 63.466 63.100 -0.136 0.000 0.767 488 P CB 0.602 32.244 31.700 -0.097 0.000 0.785 489 G N 2.960 111.691 108.800 -0.115 0.000 2.782 489 G HA2 0.390 4.350 3.960 0.000 0.000 0.201 489 G HA3 0.390 4.350 3.960 0.000 0.000 0.201 489 G C -0.447 174.400 174.900 -0.088 0.000 1.374 489 G CA -0.233 44.803 45.100 -0.108 0.000 1.039 489 G HN 0.419 nan 8.290 nan 0.000 0.576 490 Q N -1.975 117.782 119.800 -0.071 0.000 3.321 490 Q HA 0.309 4.650 4.340 0.000 0.000 0.257 490 Q C 2.257 178.242 176.000 -0.024 0.000 1.041 490 Q CA -0.045 55.728 55.803 -0.049 0.000 0.789 490 Q CB 1.145 29.850 28.738 -0.055 0.000 2.366 490 Q HN 0.545 nan 8.270 nan 0.000 0.416 491 S N 0.308 115.999 115.700 -0.015 0.000 2.365 491 S HA -0.270 4.200 4.470 0.000 0.000 0.221 491 S C 1.716 176.319 174.600 0.005 0.000 1.037 491 S CA 1.328 59.524 58.200 -0.006 0.000 1.060 491 S CB -0.437 62.759 63.200 -0.007 0.000 0.974 491 S HN 0.388 nan 8.310 nan 0.000 0.427 492 Q N 0.610 120.419 119.800 0.015 0.000 2.061 492 Q HA 0.023 4.363 4.340 0.000 0.000 0.204 492 Q C 0.874 176.906 176.000 0.053 0.000 0.984 492 Q CA 1.104 56.926 55.803 0.033 0.000 0.846 492 Q CB -0.701 28.068 28.738 0.051 0.000 0.902 492 Q HN 0.680 nan 8.270 nan 0.000 0.421 493 c N 1.860 120.490 118.600 0.050 0.000 3.273 493 c HA 0.402 4.972 4.570 0.000 0.000 0.227 493 c C -2.172 171.929 174.090 0.017 0.000 1.409 493 c CA -1.574 54.794 56.329 0.066 0.000 1.516 493 c CB 0.128 42.699 42.510 0.102 0.000 1.853 493 c HN 0.269 nan 8.230 nan 0.000 0.472 494 P HA 0.169 nan 4.420 nan 0.000 0.286 494 P C -0.051 177.225 177.300 -0.039 0.000 1.293 494 P CA -0.481 62.610 63.100 -0.015 0.000 0.770 494 P CB 0.530 32.237 31.700 0.012 0.000 1.206 495 R N 0.069 120.510 120.500 -0.099 0.000 2.522 495 R HA 0.063 4.403 4.340 0.000 0.000 0.284 495 R C -0.298 175.918 176.300 -0.140 0.000 1.032 495 R CA 0.407 56.343 56.100 -0.273 0.000 1.049 495 R CB -0.828 29.210 30.300 -0.437 0.000 0.956 495 R HN 0.460 nan 8.270 nan 0.000 0.422 496 F N -0.686 119.236 119.950 -0.048 0.000 2.277 496 F HA -0.306 4.221 4.527 0.000 0.000 0.483 496 F C 0.588 176.386 175.800 -0.003 0.000 0.532 496 F CA 0.760 58.738 58.000 -0.037 0.000 1.650 496 F CB -1.751 37.228 39.000 -0.034 0.000 2.348 496 F HN 0.667 nan 8.300 nan 0.000 0.257 497 N N 1.452 120.247 118.700 0.158 0.000 2.356 497 N HA 0.054 4.794 4.740 0.000 0.000 0.252 497 N C 1.167 176.777 175.510 0.167 0.000 1.241 497 N CA 1.704 54.842 53.050 0.147 0.000 0.861 497 N CB 1.029 39.592 38.487 0.127 0.000 1.075 497 N HN 0.517 nan 8.380 nan 0.000 0.461 498 T N -0.412 114.255 114.554 0.188 0.000 2.975 498 T HA 0.182 4.532 4.350 0.000 0.000 0.261 498 T C 0.664 175.552 174.700 0.312 0.000 0.984 498 T CA -0.220 62.020 62.100 0.233 0.000 0.911 498 T CB -0.382 68.581 68.868 0.158 0.000 1.127 498 T HN 0.385 nan 8.240 nan 0.000 0.514 499 c N 3.972 122.693 118.600 0.202 0.000 2.435 499 c HA 0.531 5.101 4.570 0.000 0.000 0.375 499 c C -2.339 171.694 174.090 -0.095 0.000 1.281 499 c CA -1.458 54.899 56.329 0.047 0.000 1.963 499 c CB 0.639 43.167 42.510 0.030 0.000 2.490 499 c HN 0.366 nan 8.230 nan 0.000 0.557 500 P HA 0.105 nan 4.420 nan 0.000 0.261 500 P C -0.132 176.853 177.300 -0.526 0.000 1.203 500 P CA 0.838 63.155 63.100 -1.305 0.000 0.767 500 P CB 0.412 31.360 31.700 -1.252 0.000 0.785 501 E N 2.770 122.804 120.200 -0.276 0.000 2.428 501 E HA 0.465 4.815 4.350 0.000 0.000 0.259 501 E C -0.023 176.606 176.600 0.049 0.000 0.930 501 E CA -0.952 55.428 56.400 -0.033 0.000 0.823 501 E CB 1.480 31.231 29.700 0.085 0.000 1.403 501 E HN 0.283 nan 8.360 nan 0.000 0.415 502 I N 1.818 122.433 120.570 0.075 0.000 2.347 502 I HA 0.240 4.410 4.170 0.000 0.000 0.283 502 I C -0.196 176.006 176.117 0.142 0.000 1.058 502 I CA -0.440 60.924 61.300 0.107 0.000 1.202 502 I CB 0.077 38.115 38.000 0.063 0.000 1.386 502 I HN 0.446 nan 8.210 nan 0.000 0.475 503 c N 3.255 121.979 118.600 0.207 0.000 3.285 503 c HA 0.680 5.250 4.570 0.000 0.000 0.325 503 c C -1.660 172.611 174.090 0.302 0.000 1.304 503 c CA -0.908 55.547 56.329 0.211 0.000 1.319 503 c CB 1.417 44.024 42.510 0.162 0.000 1.640 503 c HN 0.861 nan 8.230 nan 0.000 0.477 504 W N 2.976 124.303 121.300 0.044 0.000 2.728 504 W HA 0.666 5.327 4.660 0.000 0.000 0.324 504 W C -0.913 175.580 176.519 -0.042 0.000 1.012 504 W CA -0.119 57.246 57.345 0.033 0.000 1.279 504 W CB 0.807 30.296 29.460 0.048 0.000 1.289 504 W HN 1.101 nan 8.180 nan 0.000 0.418 505 E N 4.789 124.762 120.200 -0.379 0.000 2.393 505 E HA 0.639 4.989 4.350 0.000 0.000 0.282 505 E C -0.364 175.947 176.600 -0.481 0.000 1.096 505 E CA -0.632 55.459 56.400 -0.515 0.000 0.866 505 E CB 1.084 30.639 29.700 -0.242 0.000 1.232 505 E HN 0.822 nan 8.360 nan 0.000 0.431 506 G N -0.180 108.270 108.800 -0.583 0.000 2.350 506 G HA2 0.435 4.395 3.960 0.000 0.000 0.282 506 G HA3 0.435 4.395 3.960 0.000 0.000 0.282 506 G C -1.233 173.437 174.900 -0.383 0.000 1.314 506 G CA -0.187 44.694 45.100 -0.366 0.000 0.915 506 G HN 1.423 nan 8.290 nan 0.000 0.499 507 V N -2.890 117.010 119.914 -0.023 0.000 3.114 507 V HA 0.806 4.927 4.120 0.000 0.000 0.308 507 V C -0.764 175.572 176.094 0.404 0.000 1.168 507 V CA -1.227 61.158 62.300 0.142 0.000 1.015 507 V CB 1.738 33.597 31.823 0.059 0.000 1.050 507 V HN 1.659 nan 8.190 nan 0.000 0.433 508 Y N 3.299 123.786 120.300 0.313 0.000 2.452 508 Y HA 0.583 5.133 4.550 0.000 0.000 0.348 508 Y C 0.093 176.096 175.900 0.172 0.000 0.985 508 Y CA 0.114 58.366 58.100 0.253 0.000 1.214 508 Y CB 0.664 39.230 38.460 0.176 0.000 1.136 508 Y HN 0.810 nan 8.280 nan 0.000 0.523 509 N N 5.597 124.271 118.700 -0.043 0.000 2.791 509 N HA 0.081 4.821 4.740 0.000 0.000 0.265 509 N C -1.310 174.051 175.510 -0.249 0.000 1.580 509 N CA -0.563 52.481 53.050 -0.010 0.000 0.809 509 N CB 0.223 38.835 38.487 0.209 0.000 1.178 509 N HN 0.766 nan 8.380 nan 0.000 0.499 510 D N 0.327 120.248 120.400 -0.799 0.000 2.363 510 D HA 0.442 5.082 4.640 0.000 0.000 0.240 510 D C -0.101 175.899 176.300 -0.500 0.000 1.236 510 D CA -0.449 52.740 54.000 -1.352 0.000 0.927 510 D CB 0.877 40.908 40.800 -1.281 0.000 1.150 510 D HN 0.233 nan 8.370 nan 0.000 0.458 511 A N -0.173 122.408 122.820 -0.398 0.000 2.454 511 A HA 0.630 4.950 4.320 0.000 0.000 0.302 511 A C -1.670 175.987 177.584 0.122 0.000 1.079 511 A CA -0.900 51.132 52.037 -0.009 0.000 0.731 511 A CB 1.130 20.250 19.000 0.199 0.000 1.299 511 A HN 0.511 nan 8.150 nan 0.000 0.413 512 F N 1.328 121.270 119.950 -0.014 0.000 2.493 512 F HA 0.548 5.075 4.527 0.000 0.000 0.329 512 F C -0.380 175.450 175.800 0.049 0.000 1.126 512 F CA -0.885 57.076 58.000 -0.065 0.000 0.937 512 F CB 1.668 40.528 39.000 -0.233 0.000 1.146 512 F HN 0.550 nan 8.300 nan 0.000 0.442 513 L N 7.436 128.667 121.223 0.013 0.000 2.455 513 L HA 0.234 4.574 4.340 0.000 0.000 0.272 513 L C 0.455 177.335 176.870 0.017 0.000 1.174 513 L CA 0.646 55.377 54.840 -0.181 0.000 0.869 513 L CB 0.425 42.138 42.059 -0.576 0.000 1.130 513 L HN 0.711 nan 8.230 nan 0.000 0.474 514 I N -0.635 119.897 120.570 -0.064 0.000 4.456 514 I HA 0.461 4.631 4.170 0.000 0.000 0.329 514 I C -0.379 175.703 176.117 -0.057 0.000 1.313 514 I CA -0.044 61.263 61.300 0.012 0.000 1.205 514 I CB 0.694 38.702 38.000 0.012 0.000 1.179 514 I HN 0.483 nan 8.210 nan 0.000 0.419 515 D N 1.826 122.137 120.400 -0.148 0.000 2.478 515 D HA 0.222 4.862 4.640 0.000 0.000 0.240 515 D C 0.447 176.610 176.300 -0.229 0.000 1.364 515 D CA -0.390 53.533 54.000 -0.128 0.000 0.987 515 D CB 1.957 42.721 40.800 -0.059 0.000 1.328 515 D HN 0.114 nan 8.370 nan 0.000 0.584 516 R N 3.321 123.678 120.500 -0.238 0.000 2.153 516 R HA 0.108 4.448 4.340 0.000 0.000 0.218 516 R C 1.586 177.847 176.300 -0.064 0.000 1.072 516 R CA 0.701 56.615 56.100 -0.309 0.000 0.990 516 R CB 0.130 30.289 30.300 -0.235 0.000 0.889 516 R HN 0.500 nan 8.270 nan 0.000 0.452 517 I N 0.991 121.549 120.570 -0.019 0.000 2.286 517 I HA -0.242 3.928 4.170 0.000 0.000 0.248 517 I C 0.955 177.117 176.117 0.076 0.000 1.115 517 I CA 1.419 62.742 61.300 0.038 0.000 1.392 517 I CB -0.164 37.851 38.000 0.025 0.000 1.065 517 I HN 0.216 nan 8.210 nan 0.000 0.418 518 N N -1.302 117.436 118.700 0.063 0.000 2.254 518 N HA 0.012 4.752 4.740 0.000 0.000 0.190 518 N C -0.540 175.084 175.510 0.189 0.000 1.107 518 N CA -0.135 52.976 53.050 0.101 0.000 0.869 518 N CB 0.072 38.599 38.487 0.067 0.000 0.983 518 N HN 0.214 nan 8.380 nan 0.000 0.487 519 W N 1.344 122.632 121.300 -0.020 0.000 6.691 519 W HA -0.217 4.443 4.660 0.000 0.000 0.427 519 W C -0.988 175.499 176.519 -0.053 0.000 1.730 519 W CA 0.028 57.349 57.345 -0.040 0.000 1.093 519 W CB -1.150 28.283 29.460 -0.045 0.000 2.949 519 W HN -0.017 nan 8.180 nan 0.000 1.461 520 I N 2.265 122.824 120.570 -0.018 0.000 2.377 520 I HA 0.414 4.584 4.170 0.000 0.000 0.293 520 I C 0.677 176.653 176.117 -0.235 0.000 0.987 520 I CA -0.412 60.830 61.300 -0.097 0.000 1.185 520 I CB 1.422 39.378 38.000 -0.073 0.000 1.341 520 I HN -0.099 nan 8.210 nan 0.000 0.455 521 S N 3.806 119.233 115.700 -0.455 0.000 2.667 521 S HA 0.904 5.374 4.470 0.000 0.000 0.292 521 S C -0.849 173.401 174.600 -0.582 0.000 1.126 521 S CA -0.809 57.114 58.200 -0.461 0.000 0.881 521 S CB 2.180 65.227 63.200 -0.255 0.000 1.132 521 S HN 0.708 nan 8.310 nan 0.000 0.492 522 A N 0.201 122.886 122.820 -0.225 0.000 2.449 522 A HA 0.976 5.296 4.320 0.000 0.000 0.302 522 A C -0.190 177.255 177.584 -0.233 0.000 1.048 522 A CA -0.464 51.434 52.037 -0.230 0.000 0.708 522 A CB 1.607 20.468 19.000 -0.231 0.000 1.274 522 A HN 1.287 nan 8.150 nan 0.000 0.410 523 G N -0.676 107.767 108.800 -0.595 0.000 2.623 523 G HA2 0.562 4.522 3.960 0.000 0.000 0.290 523 G HA3 0.562 4.522 3.960 0.000 0.000 0.290 523 G C -1.791 172.212 174.900 -1.495 0.000 1.437 523 G CA -0.428 44.113 45.100 -0.931 0.000 0.798 523 G HN 1.068 nan 8.290 nan 0.000 0.488 524 V N 0.781 120.020 119.914 -1.125 0.000 2.370 524 V HA 0.648 4.768 4.120 0.000 0.000 0.279 524 V C -0.959 174.670 176.094 -0.775 0.000 1.029 524 V CA -0.382 61.441 62.300 -0.795 0.000 0.870 524 V CB 0.467 32.104 31.823 -0.309 0.000 0.984 524 V HN 0.466 nan 8.190 nan 0.000 0.451 525 F N 4.133 123.987 119.950 -0.160 0.000 2.532 525 F HA 0.600 5.127 4.527 0.000 0.000 0.321 525 F C 0.007 175.731 175.800 -0.128 0.000 1.089 525 F CA -1.343 56.559 58.000 -0.162 0.000 0.926 525 F CB 1.538 40.405 39.000 -0.222 0.000 1.168 525 F HN 0.186 nan 8.300 nan 0.000 0.459 526 L N 2.633 123.903 121.223 0.078 0.000 2.315 526 L HA 0.234 4.574 4.340 0.000 0.000 0.283 526 L C 0.033 176.890 176.870 -0.021 0.000 1.089 526 L CA -0.264 54.578 54.840 0.004 0.000 0.833 526 L CB 0.260 42.311 42.059 -0.013 0.000 1.170 526 L HN 0.500 nan 8.230 nan 0.000 0.442 527 D N 3.022 123.412 120.400 -0.016 0.000 2.558 527 D HA 0.230 4.870 4.640 0.000 0.000 0.221 527 D C -0.497 175.791 176.300 -0.020 0.000 1.143 527 D CA 0.364 54.355 54.000 -0.015 0.000 1.010 527 D CB 0.426 41.229 40.800 0.005 0.000 1.068 527 D HN 0.460 nan 8.370 nan 0.000 0.511 528 S N 2.423 118.097 115.700 -0.044 0.000 2.578 528 S HA 0.191 4.661 4.470 0.000 0.000 0.285 528 S C 0.485 175.047 174.600 -0.064 0.000 1.126 528 S CA -0.755 57.423 58.200 -0.037 0.000 0.878 528 S CB 0.713 63.891 63.200 -0.037 0.000 1.091 528 S HN 0.171 nan 8.310 nan 0.000 0.450 529 N N 2.452 121.132 118.700 -0.033 0.000 2.135 529 N HA 0.055 4.795 4.740 0.000 0.000 0.186 529 N C 0.915 176.390 175.510 -0.058 0.000 1.027 529 N CA 1.296 54.321 53.050 -0.041 0.000 0.849 529 N CB -0.092 38.406 38.487 0.018 0.000 1.002 529 N HN 0.741 nan 8.380 nan 0.000 0.425 530 Q N -1.221 118.553 119.800 -0.043 0.000 2.103 530 Q HA 0.218 4.558 4.340 0.000 0.000 0.219 530 Q C -0.470 175.500 176.000 -0.050 0.000 0.784 530 Q CA -0.026 55.748 55.803 -0.047 0.000 1.014 530 Q CB 1.715 30.434 28.738 -0.032 0.000 1.183 530 Q HN -0.011 nan 8.270 nan 0.000 0.469 531 T N -0.172 114.353 114.554 -0.048 0.000 2.893 531 T HA 0.591 4.941 4.350 0.000 0.000 0.293 531 T C -1.287 173.385 174.700 -0.046 0.000 1.027 531 T CA -0.506 61.568 62.100 -0.045 0.000 0.988 531 T CB 1.470 70.317 68.868 -0.036 0.000 1.043 531 T HN 0.115 nan 8.240 nan 0.000 0.461 532 A N 4.639 127.434 122.820 -0.042 0.000 2.797 532 A HA 0.595 4.915 4.320 0.000 0.000 0.296 532 A C 0.131 177.693 177.584 -0.038 0.000 1.580 532 A CA -0.038 51.979 52.037 -0.033 0.000 1.277 532 A CB -0.763 18.226 19.000 -0.018 0.000 1.101 532 A HN 0.836 nan 8.150 nan 0.000 0.562 533 E N 0.840 121.014 120.200 -0.042 0.000 2.422 533 E HA 0.425 4.775 4.350 0.000 0.000 0.280 533 E C -0.579 175.995 176.600 -0.043 0.000 1.091 533 E CA -1.285 55.083 56.400 -0.053 0.000 0.849 533 E CB 0.333 29.993 29.700 -0.067 0.000 1.353 533 E HN 0.157 nan 8.360 nan 0.000 0.449 534 N N 0.387 119.059 118.700 -0.047 0.000 2.688 534 N HA -0.080 4.660 4.740 0.000 0.000 0.261 534 N C -2.737 172.751 175.510 -0.038 0.000 1.116 534 N CA 0.306 53.333 53.050 -0.038 0.000 0.689 534 N CB -0.577 37.894 38.487 -0.027 0.000 0.882 534 N HN 0.381 nan 8.380 nan 0.000 0.554 535 P HA 0.185 nan 4.420 nan 0.000 0.280 535 P C -0.608 176.634 177.300 -0.096 0.000 1.300 535 P CA -0.161 62.890 63.100 -0.083 0.000 0.785 535 P CB 0.817 32.447 31.700 -0.117 0.000 0.874 536 V N 5.669 125.540 119.914 -0.071 0.000 2.409 536 V HA 0.296 4.416 4.120 0.000 0.000 0.291 536 V C -0.009 176.037 176.094 -0.079 0.000 1.020 536 V CA -0.797 61.477 62.300 -0.044 0.000 0.848 536 V CB 1.017 32.842 31.823 0.003 0.000 0.990 536 V HN 0.387 nan 8.190 nan 0.000 0.430 537 F N 4.671 124.505 119.950 -0.192 0.000 2.504 537 F HA 0.487 5.014 4.527 0.000 0.000 0.369 537 F C 0.595 176.330 175.800 -0.108 0.000 1.082 537 F CA 0.722 58.598 58.000 -0.207 0.000 1.216 537 F CB 0.842 39.733 39.000 -0.182 0.000 1.108 537 F HN 0.597 nan 8.300 nan 0.000 0.554 538 T N 5.227 119.450 114.554 -0.551 0.000 2.912 538 T HA 0.664 5.014 4.350 0.000 0.000 0.299 538 T C -1.639 172.978 174.700 -0.138 0.000 1.052 538 T CA -0.704 61.290 62.100 -0.177 0.000 0.996 538 T CB 1.202 70.100 68.868 0.051 0.000 1.070 538 T HN 0.368 nan 8.240 nan 0.000 0.465 539 V N 5.660 125.529 119.914 -0.076 0.000 2.555 539 V HA 0.889 5.009 4.120 0.000 0.000 0.302 539 V C -0.624 175.469 176.094 -0.002 0.000 1.038 539 V CA -0.688 61.508 62.300 -0.174 0.000 0.887 539 V CB 0.895 32.363 31.823 -0.591 0.000 0.991 539 V HN 0.942 nan 8.190 nan 0.000 0.434 540 F N 2.249 122.134 119.950 -0.108 0.000 2.693 540 F HA 0.777 5.304 4.527 0.000 0.000 0.309 540 F C -0.761 175.092 175.800 0.087 0.000 1.129 540 F CA -1.223 56.773 58.000 -0.007 0.000 0.948 540 F CB 1.476 40.504 39.000 0.047 0.000 1.315 540 F HN 0.284 nan 8.300 nan 0.000 0.447 541 K N 0.176 120.725 120.400 0.249 0.000 2.303 541 K HA 0.308 4.628 4.320 0.000 0.000 0.233 541 K C -0.381 176.428 176.600 0.349 0.000 1.046 541 K CA -0.827 55.601 56.287 0.236 0.000 0.895 541 K CB 1.129 33.727 32.500 0.163 0.000 1.220 541 K HN 0.555 nan 8.250 nan 0.000 0.470 542 D N 0.973 121.531 120.400 0.264 0.000 2.158 542 D HA -0.141 4.499 4.640 0.000 0.000 0.197 542 D C 0.545 176.948 176.300 0.172 0.000 0.995 542 D CA 1.599 55.731 54.000 0.221 0.000 0.846 542 D CB 0.036 40.898 40.800 0.104 0.000 0.941 542 D HN 0.374 nan 8.370 nan 0.000 0.456 543 N N 0.006 118.790 118.700 0.139 0.000 2.241 543 N HA 0.139 4.879 4.740 0.000 0.000 0.238 543 N C -0.627 174.939 175.510 0.093 0.000 1.244 543 N CA -0.029 53.079 53.050 0.096 0.000 0.880 543 N CB 1.662 40.189 38.487 0.066 0.000 1.179 543 N HN 0.197 nan 8.380 nan 0.000 0.513 544 E N 0.411 120.688 120.200 0.129 0.000 2.321 544 E HA 0.403 4.753 4.350 0.000 0.000 0.278 544 E C -0.831 175.863 176.600 0.156 0.000 0.902 544 E CA -0.499 55.971 56.400 0.117 0.000 0.758 544 E CB 2.497 32.261 29.700 0.107 0.000 1.213 544 E HN -0.008 nan 8.360 nan 0.000 0.426 545 I N 4.850 125.491 120.570 0.119 0.000 2.342 545 I HA 0.095 4.265 4.170 0.000 0.000 0.291 545 I C 1.259 177.434 176.117 0.097 0.000 1.010 545 I CA -0.095 61.282 61.300 0.128 0.000 1.308 545 I CB 0.780 38.831 38.000 0.085 0.000 1.400 545 I HN 0.563 nan 8.210 nan 0.000 0.488 546 L N 7.052 128.296 121.223 0.034 0.000 2.049 546 L HA 0.000 4.340 4.340 0.000 0.000 0.203 546 L C -0.071 176.908 176.870 0.182 0.000 1.074 546 L CA 1.056 55.916 54.840 0.035 0.000 0.749 546 L CB -0.186 41.767 42.059 -0.176 0.000 0.907 546 L HN 0.625 nan 8.230 nan 0.000 0.439 547 Y N -1.918 118.445 120.300 0.105 0.000 2.702 547 Y HA 0.597 5.147 4.550 0.000 0.000 0.336 547 Y C -0.611 175.353 175.900 0.107 0.000 1.203 547 Y CA -1.911 56.242 58.100 0.088 0.000 1.072 547 Y CB 0.813 39.312 38.460 0.065 0.000 1.327 547 Y HN 0.013 nan 8.280 nan 0.000 0.456 548 R N 1.590 122.249 120.500 0.265 0.000 2.747 548 R HA 0.987 5.327 4.340 0.000 0.000 0.272 548 R C -2.119 174.290 176.300 0.182 0.000 1.032 548 R CA -1.006 55.210 56.100 0.194 0.000 0.896 548 R CB 1.773 32.142 30.300 0.115 0.000 1.253 548 R HN 1.525 nan 8.270 nan 0.000 0.461 549 A N 1.327 124.244 122.820 0.162 0.000 2.456 549 A HA 0.302 4.622 4.320 0.000 0.000 0.288 549 A C -1.171 176.448 177.584 0.059 0.000 1.042 549 A CA -0.664 51.434 52.037 0.101 0.000 0.738 549 A CB 1.974 21.023 19.000 0.082 0.000 1.266 549 A HN 0.652 nan 8.150 nan 0.000 0.407 550 Q N 2.025 121.841 119.800 0.027 0.000 2.255 550 Q HA 0.173 4.513 4.340 0.000 0.000 0.280 550 Q C 0.643 176.621 176.000 -0.036 0.000 1.068 550 Q CA -0.014 55.786 55.803 -0.006 0.000 0.911 550 Q CB 0.561 29.298 28.738 -0.001 0.000 1.157 550 Q HN 0.787 nan 8.270 nan 0.000 0.380 551 L N 1.604 122.764 121.223 -0.105 0.000 2.291 551 L HA -0.024 4.316 4.340 0.000 0.000 0.214 551 L C 0.902 177.744 176.870 -0.046 0.000 1.120 551 L CA 0.668 55.399 54.840 -0.182 0.000 0.799 551 L CB -0.294 41.423 42.059 -0.570 0.000 0.925 551 L HN 0.655 nan 8.230 nan 0.000 0.446 552 A N -1.497 121.303 122.820 -0.034 0.000 4.431 552 A HA 0.581 4.901 4.320 0.000 0.000 0.247 552 A C -0.517 177.062 177.584 -0.007 0.000 0.974 552 A CA -0.360 51.679 52.037 0.004 0.000 0.633 552 A CB 0.397 19.408 19.000 0.018 0.000 1.698 552 A HN -0.091 nan 8.150 nan 0.000 0.843 553 S N -0.133 115.561 115.700 -0.010 0.000 2.632 553 S HA 0.344 4.814 4.470 0.000 0.000 0.271 553 S C 0.772 175.357 174.600 -0.025 0.000 1.260 553 S CA -0.153 58.038 58.200 -0.016 0.000 1.010 553 S CB 1.197 64.386 63.200 -0.018 0.000 0.965 553 S HN 0.569 nan 8.310 nan 0.000 0.534 554 E N 1.551 121.738 120.200 -0.021 0.000 2.097 554 E HA -0.169 4.181 4.350 0.000 0.000 0.196 554 E C 0.671 177.251 176.600 -0.033 0.000 1.000 554 E CA 1.521 57.907 56.400 -0.022 0.000 0.804 554 E CB -0.062 29.629 29.700 -0.014 0.000 0.740 554 E HN 0.658 nan 8.360 nan 0.000 0.454 555 D N -0.606 119.770 120.400 -0.041 0.000 2.738 555 D HA 0.039 4.679 4.640 0.000 0.000 0.246 555 D C -0.595 175.653 176.300 -0.088 0.000 1.270 555 D CA -0.229 53.737 54.000 -0.057 0.000 0.833 555 D CB -0.224 40.545 40.800 -0.050 0.000 1.040 555 D HN -0.230 nan 8.370 nan 0.000 0.487 556 T N 1.189 115.692 114.554 -0.086 0.000 2.817 556 T HA 0.196 4.546 4.350 0.000 0.000 0.293 556 T C 0.307 174.917 174.700 -0.150 0.000 0.964 556 T CA -0.682 61.345 62.100 -0.121 0.000 1.085 556 T CB 0.659 69.484 68.868 -0.072 0.000 0.921 556 T HN 0.105 nan 8.240 nan 0.000 0.502 557 N N 2.244 120.780 118.700 -0.274 0.000 2.497 557 N HA 0.505 5.245 4.740 0.000 0.000 0.268 557 N C -0.428 175.024 175.510 -0.097 0.000 1.171 557 N CA -0.189 52.709 53.050 -0.254 0.000 0.948 557 N CB 1.034 39.181 38.487 -0.566 0.000 1.069 557 N HN 0.778 nan 8.380 nan 0.000 0.460 558 A N 1.088 123.894 122.820 -0.023 0.000 2.594 558 A HA 0.511 4.831 4.320 0.000 0.000 0.295 558 A C -0.159 177.450 177.584 0.041 0.000 1.071 558 A CA -0.511 51.545 52.037 0.031 0.000 0.685 558 A CB 1.996 20.999 19.000 0.006 0.000 1.285 558 A HN 0.649 nan 8.150 nan 0.000 0.405 559 Q N 0.055 119.895 119.800 0.066 0.000 2.078 559 Q HA 0.347 4.687 4.340 0.000 0.000 0.183 559 Q C -0.023 176.032 176.000 0.091 0.000 0.636 559 Q CA -0.359 55.483 55.803 0.065 0.000 0.587 559 Q CB 0.496 29.273 28.738 0.065 0.000 2.225 559 Q HN 0.693 nan 8.270 nan 0.000 0.274 560 K N 1.437 121.902 120.400 0.109 0.000 2.350 560 K HA 0.151 4.471 4.320 0.000 0.000 0.279 560 K C -1.288 175.403 176.600 0.152 0.000 1.027 560 K CA 0.366 56.752 56.287 0.164 0.000 0.969 560 K CB 0.859 33.435 32.500 0.127 0.000 0.954 560 K HN 0.432 nan 8.250 nan 0.000 0.474 561 T N 2.367 117.042 114.554 0.201 0.000 2.879 561 T HA 0.525 4.875 4.350 0.000 0.000 0.290 561 T C -0.301 174.513 174.700 0.190 0.000 0.993 561 T CA -0.914 61.264 62.100 0.130 0.000 0.975 561 T CB 0.348 69.222 68.868 0.011 0.000 0.981 561 T HN 0.460 nan 8.240 nan 0.000 0.439 562 I N 2.851 123.513 120.570 0.153 0.000 2.382 562 I HA 0.403 4.573 4.170 0.000 0.000 0.286 562 I C -0.220 175.949 176.117 0.086 0.000 1.002 562 I CA -0.832 60.564 61.300 0.160 0.000 1.135 562 I CB 1.957 40.040 38.000 0.138 0.000 1.288 562 I HN 0.606 nan 8.210 nan 0.000 0.448 563 T N 5.354 119.930 114.554 0.037 0.000 2.779 563 T HA 0.416 4.766 4.350 0.000 0.000 0.280 563 T C -0.316 174.364 174.700 -0.033 0.000 0.987 563 T CA -0.768 61.339 62.100 0.011 0.000 0.966 563 T CB 0.941 69.786 68.868 -0.038 0.000 0.933 563 T HN 0.484 nan 8.240 nan 0.000 0.442 564 N N 1.614 120.232 118.700 -0.137 0.000 2.284 564 N HA 0.500 5.240 4.740 0.000 0.000 0.300 564 N C -1.105 173.991 175.510 -0.690 0.000 1.047 564 N CA -0.481 52.286 53.050 -0.471 0.000 0.821 564 N CB 1.946 40.381 38.487 -0.088 0.000 1.337 564 N HN 0.476 nan 8.380 nan 0.000 0.482 565 c N 1.623 119.298 118.600 -1.542 0.000 2.529 565 c HA 0.842 5.412 4.570 0.000 0.000 0.329 565 c C -0.300 173.542 174.090 -0.413 0.000 1.194 565 c CA -0.558 55.219 56.329 -0.921 0.000 1.779 565 c CB -0.003 42.088 42.510 -0.699 0.000 2.322 565 c HN 0.872 nan 8.230 nan 0.000 0.500 566 F N -0.771 119.117 119.950 -0.104 0.000 3.306 566 F HA 0.798 5.325 4.527 0.000 0.000 0.326 566 F C -1.977 173.873 175.800 0.084 0.000 1.169 566 F CA -1.505 56.501 58.000 0.010 0.000 0.883 566 F CB 0.406 39.406 39.000 -0.000 0.000 1.505 566 F HN 0.276 nan 8.300 nan 0.000 0.504 567 L N 1.995 123.519 121.223 0.501 0.000 2.365 567 L HA 0.690 5.030 4.340 0.000 0.000 0.273 567 L C -1.603 175.501 176.870 0.390 0.000 1.000 567 L CA -1.056 53.993 54.840 0.349 0.000 0.819 567 L CB 1.974 44.155 42.059 0.204 0.000 1.284 567 L HN 0.621 nan 8.230 nan 0.000 0.418 568 L N 4.225 125.658 121.223 0.350 0.000 2.427 568 L HA 0.397 4.737 4.340 0.000 0.000 0.264 568 L C -0.405 176.574 176.870 0.181 0.000 0.989 568 L CA -0.481 54.486 54.840 0.212 0.000 0.865 568 L CB 0.659 42.782 42.059 0.106 0.000 1.209 568 L HN 0.539 nan 8.230 nan 0.000 0.430 569 K N 4.341 124.809 120.400 0.113 0.000 3.372 569 K HA -0.243 4.077 4.320 0.000 0.000 0.272 569 K C 0.469 177.133 176.600 0.106 0.000 1.037 569 K CA 0.882 57.225 56.287 0.093 0.000 0.777 569 K CB -1.184 31.368 32.500 0.086 0.000 1.347 569 K HN 0.925 nan 8.250 nan 0.000 0.460 570 N N 0.401 119.163 118.700 0.103 0.000 2.686 570 N HA -0.226 4.514 4.740 0.000 0.000 0.249 570 N C -1.217 174.352 175.510 0.098 0.000 1.082 570 N CA 1.543 54.648 53.050 0.093 0.000 0.725 570 N CB -0.164 38.362 38.487 0.066 0.000 1.009 570 N HN 0.444 nan 8.380 nan 0.000 0.545 571 K N 0.683 121.169 120.400 0.143 0.000 2.397 571 K HA 0.433 4.753 4.320 0.000 0.000 0.253 571 K C 0.071 176.759 176.600 0.147 0.000 0.932 571 K CA -0.664 55.698 56.287 0.125 0.000 0.795 571 K CB 1.605 34.199 32.500 0.156 0.000 1.159 571 K HN 0.094 nan 8.250 nan 0.000 0.424 572 I N 2.350 122.927 120.570 0.012 0.000 2.587 572 I HA 0.038 4.208 4.170 0.000 0.000 0.284 572 I C -0.547 175.432 176.117 -0.230 0.000 1.134 572 I CA 0.200 61.462 61.300 -0.064 0.000 1.410 572 I CB 0.132 38.083 38.000 -0.081 0.000 1.392 572 I HN 0.365 nan 8.210 nan 0.000 0.545 573 W N 5.539 126.565 121.300 -0.457 0.000 2.736 573 W HA 0.513 5.173 4.660 0.000 0.000 0.335 573 W C -0.779 175.189 176.519 -0.919 0.000 1.059 573 W CA -0.218 56.755 57.345 -0.620 0.000 1.226 573 W CB 1.774 30.879 29.460 -0.591 0.000 1.416 573 W HN 0.346 nan 8.180 nan 0.000 0.505 574 c N 4.020 122.442 118.600 -0.298 0.000 2.456 574 c HA 0.659 5.229 4.570 0.000 0.000 0.325 574 c C -0.110 173.964 174.090 -0.027 0.000 1.217 574 c CA -0.735 55.460 56.329 -0.224 0.000 1.687 574 c CB 0.290 42.825 42.510 0.041 0.000 2.270 574 c HN 0.394 nan 8.230 nan 0.000 0.499 575 I N 2.855 123.452 120.570 0.045 0.000 2.411 575 I HA 0.263 4.433 4.170 0.000 0.000 0.284 575 I C -0.207 175.985 176.117 0.125 0.000 1.012 575 I CA 0.275 61.658 61.300 0.139 0.000 1.119 575 I CB 1.448 39.571 38.000 0.204 0.000 1.261 575 I HN 0.581 nan 8.210 nan 0.000 0.448 576 S N 6.845 122.651 115.700 0.177 0.000 2.462 576 S HA 0.465 4.935 4.470 0.000 0.000 0.294 576 S C -0.343 174.387 174.600 0.216 0.000 1.144 576 S CA -0.513 57.798 58.200 0.186 0.000 1.088 576 S CB 1.662 64.992 63.200 0.217 0.000 1.009 576 S HN 0.472 nan 8.310 nan 0.000 0.484 577 L N 5.291 126.611 121.223 0.161 0.000 2.261 577 L HA 0.547 4.887 4.340 0.000 0.000 0.289 577 L C -1.311 175.666 176.870 0.177 0.000 1.059 577 L CA -0.358 54.583 54.840 0.169 0.000 0.816 577 L CB 0.351 42.492 42.059 0.136 0.000 1.191 577 L HN 0.365 nan 8.230 nan 0.000 0.431 578 V N 5.045 125.105 119.914 0.243 0.000 2.409 578 V HA 0.287 4.407 4.120 0.000 0.000 0.291 578 V C 0.006 176.214 176.094 0.190 0.000 1.020 578 V CA -0.801 61.615 62.300 0.194 0.000 0.848 578 V CB 1.582 33.502 31.823 0.163 0.000 0.990 578 V HN 0.688 nan 8.190 nan 0.000 0.430 579 E N 4.584 124.866 120.200 0.136 0.000 2.366 579 E HA 0.457 4.807 4.350 0.000 0.000 0.266 579 E C -0.669 176.023 176.600 0.153 0.000 1.015 579 E CA 0.241 56.719 56.400 0.129 0.000 0.906 579 E CB 1.337 31.098 29.700 0.101 0.000 0.979 579 E HN 0.533 nan 8.360 nan 0.000 0.443 580 I N 3.802 124.488 120.570 0.193 0.000 2.752 580 I HA 0.277 4.447 4.170 0.000 0.000 0.290 580 I C -1.840 174.453 176.117 0.293 0.000 1.507 580 I CA -0.616 60.808 61.300 0.208 0.000 1.038 580 I CB 1.295 39.412 38.000 0.194 0.000 1.390 580 I HN 0.642 nan 8.210 nan 0.000 0.435 581 Y N 4.102 124.424 120.300 0.038 0.000 2.677 581 Y HA 0.717 5.267 4.550 0.000 0.000 0.334 581 Y C -2.308 173.604 175.900 0.019 0.000 1.196 581 Y CA -1.065 57.051 58.100 0.026 0.000 1.059 581 Y CB 1.036 39.503 38.460 0.012 0.000 1.315 581 Y HN 0.513 nan 8.280 nan 0.000 0.455 582 D N -0.175 120.165 120.400 -0.099 0.000 2.619 582 D HA 0.392 5.032 4.640 0.000 0.000 0.241 582 D C -0.839 175.424 176.300 -0.062 0.000 1.087 582 D CA -0.851 53.016 54.000 -0.221 0.000 0.851 582 D CB 1.829 42.566 40.800 -0.105 0.000 1.474 582 D HN 0.762 nan 8.370 nan 0.000 0.478 583 T N -0.557 113.927 114.554 -0.117 0.000 2.800 583 T HA 0.337 4.687 4.350 0.000 0.000 0.283 583 T C 1.269 176.010 174.700 0.069 0.000 0.999 583 T CA 0.279 62.403 62.100 0.040 0.000 1.176 583 T CB 0.388 69.255 68.868 -0.001 0.000 0.973 583 T HN 1.082 nan 8.240 nan 0.000 0.519 584 G N 3.390 112.257 108.800 0.111 0.000 3.031 584 G HA2 -0.165 3.795 3.960 0.000 0.000 0.198 584 G HA3 -0.165 3.795 3.960 0.000 0.000 0.198 584 G C -0.184 174.760 174.900 0.073 0.000 1.242 584 G CA -0.136 45.006 45.100 0.070 0.000 0.878 584 G HN 1.097 nan 8.290 nan 0.000 0.493 585 D N 1.823 122.283 120.400 0.100 0.000 2.400 585 D HA 0.343 4.983 4.640 0.000 0.000 0.238 585 D C 0.997 177.322 176.300 0.042 0.000 1.157 585 D CA 0.442 54.486 54.000 0.073 0.000 0.889 585 D CB 0.411 41.261 40.800 0.082 0.000 1.199 585 D HN 0.334 nan 8.370 nan 0.000 0.436 586 N N 0.221 118.927 118.700 0.011 0.000 2.220 586 N HA -0.016 4.724 4.740 0.000 0.000 0.182 586 N C 0.176 175.661 175.510 -0.043 0.000 1.023 586 N CA 0.364 53.406 53.050 -0.014 0.000 0.856 586 N CB 0.109 38.589 38.487 -0.012 0.000 0.997 586 N HN 0.345 nan 8.380 nan 0.000 0.429 587 V N 2.142 122.030 119.914 -0.042 0.000 2.370 587 V HA 0.384 4.504 4.120 0.000 0.000 0.283 587 V C -0.892 175.149 176.094 -0.088 0.000 1.023 587 V CA -0.809 61.450 62.300 -0.069 0.000 0.857 587 V CB 0.566 32.357 31.823 -0.053 0.000 0.985 587 V HN 0.110 nan 8.190 nan 0.000 0.443 588 I N 8.953 129.426 120.570 -0.162 0.000 2.322 588 I HA 0.501 4.671 4.170 0.000 0.000 0.292 588 I C 0.392 176.429 176.117 -0.133 0.000 1.060 588 I CA -0.130 61.040 61.300 -0.216 0.000 1.309 588 I CB 0.415 38.130 38.000 -0.474 0.000 1.415 588 I HN 0.699 nan 8.210 nan 0.000 0.492 589 R N 6.171 126.639 120.500 -0.053 0.000 2.774 589 R HA 0.707 5.047 4.340 0.000 0.000 0.272 589 R C -3.211 173.110 176.300 0.035 0.000 1.000 589 R CA -2.002 54.079 56.100 -0.031 0.000 0.906 589 R CB 1.434 31.715 30.300 -0.033 0.000 1.227 589 R HN 0.094 nan 8.270 nan 0.000 0.468 590 P HA 0.210 nan 4.420 nan 0.000 0.274 590 P C -1.187 176.166 177.300 0.089 0.000 1.237 590 P CA -0.460 62.703 63.100 0.105 0.000 0.793 590 P CB 0.636 32.415 31.700 0.130 0.000 0.977 591 K N 1.020 121.487 120.400 0.112 0.000 2.395 591 K HA 0.568 4.888 4.320 0.000 0.000 0.247 591 K C -1.119 175.463 176.600 -0.031 0.000 0.973 591 K CA -0.999 55.280 56.287 -0.014 0.000 0.828 591 K CB 1.354 33.798 32.500 -0.092 0.000 1.272 591 K HN 0.176 nan 8.250 nan 0.000 0.439 592 L N 2.217 123.304 121.223 -0.226 0.000 2.295 592 L HA 0.492 4.832 4.340 0.000 0.000 0.285 592 L C -0.925 175.719 176.870 -0.377 0.000 1.035 592 L CA -0.245 54.498 54.840 -0.162 0.000 0.806 592 L CB 0.250 42.207 42.059 -0.170 0.000 1.214 592 L HN 0.508 nan 8.230 nan 0.000 0.426 593 F N 2.021 121.966 119.950 -0.009 0.000 2.493 593 F HA 0.689 5.216 4.527 0.000 0.000 0.329 593 F C 0.372 176.159 175.800 -0.021 0.000 1.126 593 F CA -0.812 57.173 58.000 -0.025 0.000 0.937 593 F CB 1.822 40.792 39.000 -0.050 0.000 1.146 593 F HN 0.503 nan 8.300 nan 0.000 0.442 594 A N 3.085 125.998 122.820 0.155 0.000 2.276 594 A HA 0.801 5.121 4.320 0.000 0.000 0.316 594 A C -1.087 176.587 177.584 0.150 0.000 1.229 594 A CA -0.586 51.593 52.037 0.237 0.000 0.851 594 A CB 0.776 19.966 19.000 0.318 0.000 1.165 594 A HN 0.561 nan 8.150 nan 0.000 0.513 595 V N 3.411 123.292 119.914 -0.055 0.000 2.482 595 V HA 0.299 4.419 4.120 0.000 0.000 0.295 595 V C 0.090 175.790 176.094 -0.657 0.000 1.026 595 V CA -0.771 61.263 62.300 -0.443 0.000 0.856 595 V CB 1.481 32.710 31.823 -0.991 0.000 1.001 595 V HN 0.971 nan 8.190 nan 0.000 0.424 596 K N 4.784 124.475 120.400 -1.181 0.000 2.322 596 K HA 0.399 4.719 4.320 0.000 0.000 0.283 596 K C -0.509 175.684 176.600 -0.678 0.000 1.042 596 K CA -0.592 54.774 56.287 -1.534 0.000 0.958 596 K CB 0.656 32.081 32.500 -1.792 0.000 0.984 596 K HN 0.475 nan 8.250 nan 0.000 0.473 597 I N 6.967 127.246 120.570 -0.485 0.000 2.337 597 I HA 0.184 4.355 4.170 0.000 0.000 0.291 597 I C -2.057 173.962 176.117 -0.164 0.000 1.046 597 I CA -3.043 58.146 61.300 -0.185 0.000 1.324 597 I CB 0.407 38.363 38.000 -0.074 0.000 1.409 597 I HN 0.509 nan 8.210 nan 0.000 0.494 598 P HA 0.042 nan 4.420 nan 0.000 0.263 598 P C 0.811 178.049 177.300 -0.104 0.000 1.195 598 P CA 0.150 63.161 63.100 -0.147 0.000 0.762 598 P CB 0.923 32.493 31.700 -0.217 0.000 0.799 599 E N 2.455 122.603 120.200 -0.086 0.000 2.076 599 E HA -0.121 4.229 4.350 0.000 0.000 0.190 599 E C 0.360 176.922 176.600 -0.064 0.000 0.979 599 E CA 0.605 56.973 56.400 -0.054 0.000 0.807 599 E CB 0.242 29.920 29.700 -0.036 0.000 0.761 599 E HN 0.408 nan 8.360 nan 0.000 0.454 600 Q N -0.044 119.707 119.800 -0.082 0.000 2.235 600 Q HA 0.147 4.487 4.340 0.000 0.000 0.250 600 Q C -0.249 175.672 176.000 -0.131 0.000 0.909 600 Q CA -0.199 55.554 55.803 -0.083 0.000 0.910 600 Q CB 1.752 30.451 28.738 -0.065 0.000 1.223 600 Q HN 0.290 nan 8.270 nan 0.000 0.432 601 c N 2.022 120.553 118.600 -0.115 0.000 2.524 601 c HA 0.124 4.694 4.570 0.000 0.000 0.301 601 c C 1.672 175.695 174.090 -0.113 0.000 1.296 601 c CA 0.068 56.309 56.329 -0.146 0.000 1.683 601 c CB -0.827 41.627 42.510 -0.093 0.000 1.764 601 c HN 0.773 nan 8.230 nan 0.000 0.597 602 T N -0.022 114.475 114.554 -0.095 0.000 2.435 602 T HA 0.567 4.918 4.350 0.000 0.000 0.177 602 T C 0.956 175.621 174.700 -0.058 0.000 0.716 602 T CA 0.823 62.885 62.100 -0.063 0.000 1.523 602 T CB -0.145 68.696 68.868 -0.045 0.000 2.878 602 T HN 0.320 nan 8.240 nan 0.000 0.405 603 A N 0.000 122.791 122.820 -0.048 0.000 2.254 603 A HA 0.000 4.320 4.320 0.000 0.000 0.244 603 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 603 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 603 A HN 0.000 nan 8.150 nan 0.000 0.486