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 3lya_1_A DATA FIRST_RESID 192 DATA SEQUENCE ILLNPRDIDI NMVNKScNSW SSPYQLSYAI GVGDLVATSL NTFSTFMVHD DATA SEQUENCE KINYNIDEPS SSGKTLSIAF VNQRQYRAQQ cFMSIKLVDN ADGSTMLDKR DATA SEQUENCE YVITNGNQLA IQNDLLESLS KALNQPWPQR MQETLQKILP HRGALLTNFY DATA SEQUENCE QAHDYLLHGD DKSLNRASEL LGEIVQSSPE FTYARAEKAL VDIVRHSQHP DATA SEQUENCE LDEKQLAALN TEIDNIVTLP ELNNLSIIYQ IKAVSALVKG KTDESYQAIN DATA SEQUENCE TGIDLEMSWL NYVLLGKVYE MKGMNREAAD AYLTAFNLRP GANTLYWIEN DATA SEQUENCE GIFQTSVPYV VPYLDKFL 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 192 I HA 0.000 nan 4.170 nan 0.000 0.288 192 I C 0.000 176.133 176.117 0.027 0.000 1.063 192 I CA 0.000 61.317 61.300 0.028 0.000 1.566 192 I CB 0.000 38.020 38.000 0.033 0.000 1.214 193 L N 5.469 126.708 121.223 0.026 0.000 2.290 193 L HA 0.538 4.878 4.340 -0.001 0.000 0.284 193 L C -0.487 176.402 176.870 0.032 0.000 1.078 193 L CA 0.022 54.878 54.840 0.026 0.000 0.815 193 L CB 0.631 42.703 42.059 0.022 0.000 1.162 193 L HN 0.492 nan 8.230 nan 0.000 0.435 194 L N 4.661 125.905 121.223 0.034 0.000 2.416 194 L HA 0.180 4.519 4.340 -0.001 0.000 0.272 194 L C 0.173 177.072 176.870 0.047 0.000 1.161 194 L CA -0.086 54.779 54.840 0.043 0.000 0.845 194 L CB 0.313 42.398 42.059 0.043 0.000 1.119 194 L HN 0.654 nan 8.230 nan 0.000 0.464 195 N N 4.404 123.140 118.700 0.060 0.000 2.469 195 N HA 0.280 5.020 4.740 -0.001 0.000 0.253 195 N C -2.066 173.499 175.510 0.091 0.000 0.970 195 N CA -2.223 50.866 53.050 0.065 0.000 0.940 195 N CB 1.817 40.344 38.487 0.067 0.000 1.128 195 N HN 0.157 nan 8.380 nan 0.000 0.503 196 P HA 0.005 nan 4.420 nan 0.000 0.222 196 P C 0.420 177.857 177.300 0.228 0.000 1.147 196 P CA 0.945 64.122 63.100 0.129 0.000 0.790 196 P CB 0.321 32.078 31.700 0.095 0.000 0.780 197 R N -0.500 120.095 120.500 0.158 0.000 2.391 197 R HA 0.124 4.463 4.340 -0.001 0.000 0.249 197 R C 0.007 176.502 176.300 0.324 0.000 0.957 197 R CA 0.219 56.435 56.100 0.194 0.000 1.093 197 R CB -0.227 29.985 30.300 -0.147 0.000 1.156 197 R HN 0.172 nan 8.270 nan 0.000 0.526 198 D N 1.022 121.577 120.400 0.258 0.000 2.471 198 D HA 0.293 4.932 4.640 -0.001 0.000 0.245 198 D C -0.758 175.656 176.300 0.189 0.000 1.116 198 D CA -0.450 53.672 54.000 0.202 0.000 0.853 198 D CB 0.948 41.851 40.800 0.173 0.000 1.123 198 D HN -0.003 nan 8.370 nan 0.000 0.540 199 I N 2.457 123.118 120.570 0.152 0.000 2.406 199 I HA 0.246 4.415 4.170 -0.001 0.000 0.290 199 I C -0.303 175.881 176.117 0.111 0.000 0.999 199 I CA -0.925 60.426 61.300 0.085 0.000 1.124 199 I CB 1.860 39.848 38.000 -0.021 0.000 1.289 199 I HN 0.080 nan 8.210 nan 0.000 0.441 200 D N 6.967 127.431 120.400 0.107 0.000 2.225 200 D HA 0.466 5.105 4.640 -0.001 0.000 0.248 200 D C -0.196 176.138 176.300 0.056 0.000 1.096 200 D CA 0.002 54.063 54.000 0.102 0.000 0.863 200 D CB 1.823 42.675 40.800 0.086 0.000 1.156 200 D HN 0.288 nan 8.370 nan 0.000 0.450 201 I N 2.906 123.504 120.570 0.047 0.000 2.312 201 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 201 I C 0.081 176.218 176.117 0.033 0.000 1.008 201 I CA -0.721 60.595 61.300 0.027 0.000 1.226 201 I CB 0.722 38.726 38.000 0.007 0.000 1.371 201 I HN 0.033 nan 8.210 nan 0.000 0.468 202 N N 6.784 125.506 118.700 0.036 0.000 2.404 202 N HA 0.614 5.354 4.740 -0.001 0.000 0.297 202 N C -0.979 174.557 175.510 0.043 0.000 1.163 202 N CA -0.642 52.434 53.050 0.043 0.000 0.864 202 N CB 2.465 40.978 38.487 0.043 0.000 1.247 202 N HN 0.535 nan 8.380 nan 0.000 0.510 203 M N 1.214 120.844 119.600 0.050 0.000 2.321 203 M HA 0.496 4.975 4.480 -0.001 0.000 0.315 203 M C -1.437 174.902 176.300 0.066 0.000 1.052 203 M CA -0.648 54.696 55.300 0.073 0.000 0.936 203 M CB 1.482 34.133 32.600 0.085 0.000 1.639 203 M HN 0.150 nan 8.290 nan 0.000 0.433 204 V N 3.730 123.693 119.914 0.081 0.000 3.019 204 V HA 0.494 4.613 4.120 -0.001 0.000 0.317 204 V C -0.048 176.090 176.094 0.073 0.000 1.094 204 V CA -0.823 61.510 62.300 0.056 0.000 1.000 204 V CB 2.001 33.846 31.823 0.036 0.000 1.060 204 V HN 1.026 nan 8.190 nan 0.000 0.443 205 N N 1.049 119.768 118.700 0.033 0.000 2.716 205 N HA -0.201 4.538 4.740 -0.001 0.000 0.250 205 N C 0.945 176.451 175.510 -0.007 0.000 1.033 205 N CA 1.006 54.065 53.050 0.015 0.000 0.727 205 N CB -1.003 37.498 38.487 0.024 0.000 0.950 205 N HN 0.800 nan 8.380 nan 0.000 0.541 206 K N -0.523 119.863 120.400 -0.024 0.000 2.366 206 K HA -0.151 4.168 4.320 -0.001 0.000 0.202 206 K C 1.152 177.663 176.600 -0.148 0.000 1.045 206 K CA 1.634 57.866 56.287 -0.090 0.000 0.934 206 K CB -0.124 32.342 32.500 -0.056 0.000 0.746 206 K HN 0.556 nan 8.250 nan 0.000 0.470 207 S N -0.230 115.408 115.700 -0.102 0.000 2.506 207 S HA 0.102 4.571 4.470 -0.001 0.000 0.245 207 S C 1.098 175.631 174.600 -0.113 0.000 1.088 207 S CA -0.763 57.373 58.200 -0.108 0.000 1.099 207 S CB -0.558 62.597 63.200 -0.074 0.000 0.805 207 S HN 0.356 nan 8.310 nan 0.000 0.461 208 c N 2.392 120.922 118.600 -0.118 0.000 6.780 208 c HA -0.286 4.284 4.570 -0.001 0.000 0.253 208 c C 1.855 175.867 174.090 -0.129 0.000 1.148 208 c CA 1.985 58.265 56.329 -0.082 0.000 1.869 208 c CB -1.015 41.475 42.510 -0.032 0.000 1.318 208 c HN 0.841 nan 8.230 nan 0.000 0.243 209 N N -1.432 117.154 118.700 -0.190 0.000 2.765 209 N HA 0.201 4.941 4.740 -0.001 0.000 0.256 209 N C -0.929 174.236 175.510 -0.575 0.000 0.985 209 N CA 0.677 53.548 53.050 -0.298 0.000 0.980 209 N CB 0.251 38.585 38.487 -0.255 0.000 1.701 209 N HN 0.648 nan 8.380 nan 0.000 0.683 210 S N -0.065 115.194 115.700 -0.734 0.000 2.689 210 S HA 0.404 4.874 4.470 -0.001 0.000 0.274 210 S C -1.685 172.815 174.600 -0.167 0.000 1.176 210 S CA -0.618 56.680 58.200 -1.504 0.000 1.014 210 S CB 1.254 61.998 63.200 -4.093 0.000 1.071 210 S HN 0.253 nan 8.310 nan 0.000 0.478 211 W N 2.999 124.252 121.300 -0.078 0.000 2.162 211 W HA 0.378 5.037 4.660 -0.001 0.000 0.292 211 W C -0.230 176.217 176.519 -0.119 0.000 0.998 211 W CA -0.714 56.571 57.345 -0.099 0.000 1.570 211 W CB 1.072 30.459 29.460 -0.121 0.000 1.644 211 W HN 0.706 nan 8.180 nan 0.000 0.360 212 S N 0.986 116.693 115.700 0.012 0.000 2.619 212 S HA 0.773 5.242 4.470 -0.001 0.000 0.280 212 S C -0.430 174.097 174.600 -0.122 0.000 1.150 212 S CA -0.576 57.601 58.200 -0.040 0.000 0.978 212 S CB 1.945 65.075 63.200 -0.116 0.000 1.041 212 S HN 0.303 nan 8.310 nan 0.000 0.485 213 S N 2.527 118.190 115.700 -0.062 0.000 2.864 213 S HA -0.012 4.457 4.470 -0.001 0.000 0.856 213 S C -2.373 172.259 174.600 0.054 0.000 0.893 213 S CA -0.354 57.865 58.200 0.032 0.000 1.458 213 S CB -1.065 62.193 63.200 0.097 0.000 1.046 213 S HN 0.657 nan 8.310 nan 0.000 0.226 214 P HA -0.092 nan 4.420 nan 0.000 0.226 214 P C 1.335 178.723 177.300 0.146 0.000 1.153 214 P CA 1.018 64.168 63.100 0.082 0.000 0.777 214 P CB -0.119 31.618 31.700 0.062 0.000 0.794 215 Y N 3.123 123.456 120.300 0.055 0.000 1.997 215 Y HA -0.309 4.240 4.550 -0.001 0.000 0.265 215 Y C 2.136 178.108 175.900 0.119 0.000 1.193 215 Y CA 2.879 61.028 58.100 0.081 0.000 1.106 215 Y CB -0.693 37.821 38.460 0.089 0.000 0.940 215 Y HN 0.089 nan 8.280 nan 0.000 0.494 216 Q N -0.941 119.197 119.800 0.564 0.000 2.171 216 Q HA 0.139 4.479 4.340 -0.001 0.000 0.218 216 Q C 1.568 177.838 176.000 0.449 0.000 0.822 216 Q CA -0.052 56.045 55.803 0.490 0.000 0.987 216 Q CB 0.288 29.501 28.738 0.792 0.000 1.144 216 Q HN 0.496 nan 8.270 nan 0.000 0.494 217 L N 1.595 122.952 121.223 0.222 0.000 2.095 217 L HA -0.061 4.279 4.340 -0.001 0.000 0.204 217 L C 2.317 179.279 176.870 0.153 0.000 1.080 217 L CA 2.207 57.111 54.840 0.106 0.000 0.759 217 L CB -0.571 41.452 42.059 -0.059 0.000 0.914 217 L HN 0.472 nan 8.230 nan 0.000 0.439 218 S N -1.300 114.479 115.700 0.132 0.000 2.442 218 S HA -0.266 4.204 4.470 -0.001 0.000 0.236 218 S C 1.985 176.684 174.600 0.165 0.000 1.007 218 S CA 0.893 59.159 58.200 0.111 0.000 0.965 218 S CB -0.867 62.376 63.200 0.071 0.000 0.773 218 S HN 0.536 nan 8.310 nan 0.000 0.504 219 Y N 2.722 123.115 120.300 0.156 0.000 2.109 219 Y HA 0.065 4.614 4.550 -0.001 0.000 0.285 219 Y C 2.666 178.646 175.900 0.133 0.000 1.131 219 Y CA 1.100 59.335 58.100 0.225 0.000 1.121 219 Y CB -1.130 37.451 38.460 0.203 0.000 0.987 219 Y HN 0.298 nan 8.280 nan 0.000 0.495 220 A N 0.598 123.467 122.820 0.081 0.000 1.908 220 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 220 A C 2.338 179.863 177.584 -0.097 0.000 1.181 220 A CA 2.053 54.088 52.037 -0.002 0.000 0.627 220 A CB -1.243 17.962 19.000 0.342 0.000 0.818 220 A HN 0.612 nan 8.150 nan 0.000 0.445 221 I N -0.433 120.109 120.570 -0.047 0.000 2.179 221 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 221 I C 2.705 178.681 176.117 -0.235 0.000 1.088 221 I CA 1.245 62.494 61.300 -0.084 0.000 1.357 221 I CB -0.711 37.279 38.000 -0.018 0.000 1.051 221 I HN 0.412 nan 8.210 nan 0.000 0.409 222 G N 0.333 108.828 108.800 -0.508 0.000 2.422 222 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.218 222 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.218 222 G C 1.710 176.039 174.900 -0.951 0.000 1.146 222 G CA 0.743 45.121 45.100 -1.204 0.000 0.769 222 G HN 0.237 nan 8.290 nan 0.000 0.547 223 V N 1.478 120.997 119.914 -0.659 0.000 2.307 223 V HA -0.022 4.097 4.120 -0.001 0.000 0.245 223 V C 3.163 179.113 176.094 -0.241 0.000 1.045 223 V CA 1.929 64.001 62.300 -0.379 0.000 1.024 223 V CB -1.080 30.498 31.823 -0.409 0.000 0.651 223 V HN 0.419 nan 8.190 nan 0.000 0.449 224 G N 0.252 108.928 108.800 -0.206 0.000 2.553 224 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.218 224 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.218 224 G C 1.216 176.054 174.900 -0.103 0.000 1.195 224 G CA 1.344 46.374 45.100 -0.116 0.000 0.779 224 G HN 0.518 nan 8.290 nan 0.000 0.577 225 D N 0.146 120.474 120.400 -0.120 0.000 2.123 225 D HA -0.108 4.531 4.640 -0.001 0.000 0.196 225 D C 2.385 178.639 176.300 -0.076 0.000 0.992 225 D CA 0.843 54.812 54.000 -0.053 0.000 0.833 225 D CB -0.460 40.363 40.800 0.038 0.000 0.954 225 D HN 0.281 nan 8.370 nan 0.000 0.455 226 L N 0.600 121.732 121.223 -0.152 0.000 2.046 226 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 226 L C 2.210 179.026 176.870 -0.089 0.000 1.077 226 L CA 1.240 56.017 54.840 -0.105 0.000 0.747 226 L CB -0.386 41.615 42.059 -0.096 0.000 0.896 226 L HN -0.137 nan 8.230 nan 0.000 0.432 227 V N 0.255 120.112 119.914 -0.095 0.000 2.287 227 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 227 V C 2.829 178.893 176.094 -0.050 0.000 1.053 227 V CA 1.791 64.043 62.300 -0.080 0.000 1.027 227 V CB -1.358 30.435 31.823 -0.051 0.000 0.646 227 V HN 0.635 nan 8.190 nan 0.000 0.447 228 A N -0.653 122.146 122.820 -0.034 0.000 1.902 228 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 228 A C 2.369 179.950 177.584 -0.005 0.000 1.181 228 A CA 2.603 54.630 52.037 -0.015 0.000 0.623 228 A CB -0.810 18.185 19.000 -0.008 0.000 0.818 228 A HN 0.524 nan 8.150 nan 0.000 0.443 229 T N -0.529 114.024 114.554 -0.003 0.000 2.937 229 T HA -0.014 4.335 4.350 -0.001 0.000 0.260 229 T C 2.252 176.949 174.700 -0.006 0.000 1.051 229 T CA 1.166 63.265 62.100 -0.001 0.000 1.141 229 T CB -0.155 68.722 68.868 0.015 0.000 0.879 229 T HN 0.481 nan 8.240 nan 0.000 0.459 230 S N 1.958 117.666 115.700 0.013 0.000 2.353 230 S HA -0.039 4.430 4.470 -0.001 0.000 0.222 230 S C 2.017 176.695 174.600 0.131 0.000 1.035 230 S CA 1.071 59.330 58.200 0.099 0.000 1.025 230 S CB -0.573 62.546 63.200 -0.135 0.000 0.902 230 S HN 0.328 nan 8.310 nan 0.000 0.440 231 L N 1.732 122.997 121.223 0.070 0.000 1.994 231 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 231 L C 2.367 179.325 176.870 0.147 0.000 1.071 231 L CA 1.069 56.013 54.840 0.174 0.000 0.745 231 L CB -0.682 41.457 42.059 0.133 0.000 0.892 231 L HN 0.279 nan 8.230 nan 0.000 0.431 232 N N -0.690 118.042 118.700 0.053 0.000 2.149 232 N HA -0.150 4.589 4.740 -0.001 0.000 0.188 232 N C 1.758 177.234 175.510 -0.056 0.000 1.019 232 N CA 1.934 54.987 53.050 0.006 0.000 0.857 232 N CB -0.297 38.174 38.487 -0.027 0.000 0.997 232 N HN 0.357 nan 8.380 nan 0.000 0.426 233 T N -0.499 113.958 114.554 -0.161 0.000 2.894 233 T HA 0.081 4.431 4.350 -0.001 0.000 0.258 233 T C 1.019 175.435 174.700 -0.475 0.000 1.043 233 T CA 0.668 62.501 62.100 -0.446 0.000 1.141 233 T CB -0.055 68.288 68.868 -0.875 0.000 0.873 233 T HN 0.125 nan 8.240 nan 0.000 0.449 234 F N 1.674 121.660 119.950 0.059 0.000 2.653 234 F HA 0.440 4.966 4.527 -0.001 0.000 0.304 234 F C 1.119 177.011 175.800 0.153 0.000 1.092 234 F CA -0.755 57.300 58.000 0.092 0.000 1.279 234 F CB 0.246 39.298 39.000 0.086 0.000 1.044 234 F HN 0.083 nan 8.300 nan 0.000 0.564 235 S N -1.663 114.202 115.700 0.275 0.000 2.794 235 S HA 0.404 4.873 4.470 -0.001 0.000 0.299 235 S C 0.582 175.262 174.600 0.133 0.000 1.179 235 S CA 0.081 58.437 58.200 0.260 0.000 0.838 235 S CB 1.315 64.783 63.200 0.447 0.000 1.206 235 S HN 0.019 nan 8.310 nan 0.000 0.523 236 T N -1.232 113.340 114.554 0.030 0.000 3.122 236 T HA 0.378 4.727 4.350 -0.001 0.000 0.250 236 T C -0.085 174.542 174.700 -0.121 0.000 1.067 236 T CA -0.303 61.758 62.100 -0.066 0.000 0.966 236 T CB -0.874 67.918 68.868 -0.126 0.000 1.002 236 T HN 0.391 nan 8.240 nan 0.000 0.542 237 F N 2.224 122.199 119.950 0.041 0.000 2.563 237 F HA 0.438 4.964 4.527 -0.001 0.000 0.363 237 F C 0.615 176.406 175.800 -0.014 0.000 1.123 237 F CA -1.157 56.858 58.000 0.026 0.000 1.307 237 F CB 0.483 39.516 39.000 0.054 0.000 1.115 237 F HN 0.100 nan 8.300 nan 0.000 0.592 238 M N 4.483 124.172 119.600 0.147 0.000 2.129 238 M HA 0.497 4.977 4.480 -0.001 0.000 0.348 238 M C -1.566 174.692 176.300 -0.069 0.000 1.116 238 M CA -0.245 55.045 55.300 -0.017 0.000 1.022 238 M CB 0.753 33.297 32.600 -0.094 0.000 1.599 238 M HN 0.219 nan 8.290 nan 0.000 0.449 239 V N 5.740 125.580 119.914 -0.125 0.000 2.370 239 V HA 0.333 4.453 4.120 -0.001 0.000 0.283 239 V C -0.710 175.223 176.094 -0.268 0.000 1.023 239 V CA -0.634 61.588 62.300 -0.130 0.000 0.857 239 V CB 0.829 32.628 31.823 -0.040 0.000 0.985 239 V HN 0.799 nan 8.190 nan 0.000 0.443 240 H N 2.432 121.493 119.070 -0.015 0.000 2.690 240 H HA 0.297 4.852 4.556 -0.001 0.000 0.289 240 H C -0.309 174.981 175.328 -0.064 0.000 1.089 240 H CA -0.382 55.632 56.048 -0.057 0.000 1.299 240 H CB 0.587 30.314 29.762 -0.058 0.000 1.405 240 H HN 0.612 nan 8.280 nan 0.000 0.463 241 D N 2.991 123.392 120.400 0.001 0.000 2.393 241 D HA 0.045 4.684 4.640 -0.001 0.000 0.232 241 D C 0.041 176.295 176.300 -0.076 0.000 1.192 241 D CA -0.341 53.640 54.000 -0.032 0.000 0.882 241 D CB 0.531 41.305 40.800 -0.043 0.000 1.038 241 D HN 0.528 nan 8.370 nan 0.000 0.499 242 K N 3.750 124.135 120.400 -0.025 0.000 2.514 242 K HA 0.240 4.560 4.320 -0.001 0.000 0.207 242 K C 1.558 178.180 176.600 0.036 0.000 1.035 242 K CA -0.264 56.026 56.287 0.004 0.000 1.113 242 K CB 0.666 33.221 32.500 0.092 0.000 0.846 242 K HN 0.440 nan 8.250 nan 0.000 0.491 243 I N 1.564 122.127 120.570 -0.010 0.000 2.315 243 I HA -0.304 3.865 4.170 -0.001 0.000 0.251 243 I C 1.775 177.888 176.117 -0.007 0.000 1.125 243 I CA 1.337 62.634 61.300 -0.006 0.000 1.392 243 I CB -0.050 37.933 38.000 -0.028 0.000 1.065 243 I HN 0.351 nan 8.210 nan 0.000 0.424 244 N N -0.681 117.999 118.700 -0.034 0.000 2.275 244 N HA -0.049 4.690 4.740 -0.001 0.000 0.236 244 N C -0.587 174.961 175.510 0.063 0.000 1.154 244 N CA -0.211 52.818 53.050 -0.035 0.000 0.866 244 N CB 0.540 38.944 38.487 -0.139 0.000 1.093 244 N HN 0.097 nan 8.380 nan 0.000 0.515 245 Y N 1.266 121.514 120.300 -0.087 0.000 2.352 245 Y HA 0.281 4.830 4.550 -0.001 0.000 0.339 245 Y C 0.853 176.738 175.900 -0.026 0.000 0.992 245 Y CA -1.067 56.994 58.100 -0.066 0.000 1.100 245 Y CB 1.464 39.874 38.460 -0.083 0.000 1.192 245 Y HN 0.003 nan 8.280 nan 0.000 0.458 246 N N 3.855 122.379 118.700 -0.293 0.000 2.197 246 N HA 0.018 4.757 4.740 -0.001 0.000 0.184 246 N C -0.035 175.237 175.510 -0.398 0.000 1.030 246 N CA 0.931 53.819 53.050 -0.271 0.000 0.851 246 N CB -0.014 38.366 38.487 -0.179 0.000 1.003 246 N HN 0.619 nan 8.380 nan 0.000 0.430 247 I N 1.588 121.727 120.570 -0.719 0.000 2.618 247 I HA -0.016 4.153 4.170 -0.001 0.000 0.284 247 I C -0.599 175.304 176.117 -0.357 0.000 1.146 247 I CA 0.066 61.060 61.300 -0.510 0.000 1.425 247 I CB 0.393 38.108 38.000 -0.476 0.000 1.383 247 I HN 0.106 nan 8.210 nan 0.000 0.562 248 D N 6.155 126.466 120.400 -0.149 0.000 2.518 248 D HA 0.154 4.793 4.640 -0.001 0.000 0.230 248 D C 0.109 176.413 176.300 0.006 0.000 1.138 248 D CA -0.292 53.684 54.000 -0.040 0.000 0.964 248 D CB 0.334 41.117 40.800 -0.029 0.000 1.011 248 D HN 0.520 nan 8.370 nan 0.000 0.517 249 E N 0.587 120.828 120.200 0.068 0.000 2.322 249 E HA 0.558 4.907 4.350 -0.001 0.000 0.257 249 E C -2.114 174.540 176.600 0.089 0.000 1.155 249 E CA -1.740 54.718 56.400 0.097 0.000 0.936 249 E CB 0.235 30.055 29.700 0.200 0.000 1.130 249 E HN -0.010 nan 8.360 nan 0.000 0.465 250 P HA 0.054 nan 4.420 nan 0.000 0.276 250 P C -0.989 176.349 177.300 0.063 0.000 1.243 250 P CA -0.239 62.900 63.100 0.065 0.000 0.768 250 P CB 1.015 32.751 31.700 0.061 0.000 0.856 251 S N 0.349 116.074 115.700 0.042 0.000 2.595 251 S HA 0.381 4.850 4.470 -0.001 0.000 0.281 251 S C 0.561 175.177 174.600 0.026 0.000 1.117 251 S CA -0.335 57.875 58.200 0.016 0.000 0.873 251 S CB 1.441 64.632 63.200 -0.016 0.000 1.108 251 S HN 0.382 nan 8.310 nan 0.000 0.477 252 S N 1.028 116.743 115.700 0.025 0.000 2.710 252 S HA 0.213 4.682 4.470 -0.001 0.000 0.224 252 S C 0.207 174.846 174.600 0.064 0.000 0.948 252 S CA -0.430 57.796 58.200 0.044 0.000 0.949 252 S CB -0.702 62.525 63.200 0.046 0.000 0.778 252 S HN 0.581 nan 8.310 nan 0.000 0.498 253 S N 1.347 117.087 115.700 0.065 0.000 2.455 253 S HA 0.451 4.921 4.470 -0.001 0.000 0.278 253 S C 1.393 176.042 174.600 0.080 0.000 1.216 253 S CA -0.197 58.059 58.200 0.094 0.000 1.055 253 S CB 0.960 64.218 63.200 0.097 0.000 0.939 253 S HN 0.668 nan 8.310 nan 0.000 0.494 254 G N 3.515 112.371 108.800 0.092 0.000 2.623 254 G HA2 0.062 4.022 3.960 -0.001 0.000 0.214 254 G HA3 0.062 4.022 3.960 -0.001 0.000 0.214 254 G C 0.245 175.189 174.900 0.074 0.000 1.138 254 G CA 0.271 45.419 45.100 0.080 0.000 0.794 254 G HN 0.499 nan 8.290 nan 0.000 0.535 255 K N -0.060 120.386 120.400 0.077 0.000 2.375 255 K HA 0.556 4.875 4.320 -0.001 0.000 0.249 255 K C -1.373 175.252 176.600 0.043 0.000 0.942 255 K CA -0.461 55.856 56.287 0.050 0.000 0.806 255 K CB 2.344 34.864 32.500 0.032 0.000 1.227 255 K HN -0.079 nan 8.250 nan 0.000 0.430 256 T N 2.158 116.730 114.554 0.030 0.000 2.812 256 T HA 0.308 4.657 4.350 -0.001 0.000 0.282 256 T C -1.287 173.424 174.700 0.017 0.000 0.990 256 T CA -0.644 61.474 62.100 0.030 0.000 0.960 256 T CB 0.855 69.742 68.868 0.033 0.000 0.948 256 T HN 0.253 nan 8.240 nan 0.000 0.438 257 L N 3.647 124.879 121.223 0.014 0.000 2.262 257 L HA 0.586 4.926 4.340 -0.001 0.000 0.288 257 L C -0.278 176.604 176.870 0.020 0.000 1.035 257 L CA 0.121 54.968 54.840 0.012 0.000 0.820 257 L CB 0.794 42.855 42.059 0.003 0.000 1.204 257 L HN 0.529 nan 8.230 nan 0.000 0.424 258 S N 6.189 121.902 115.700 0.022 0.000 2.442 258 S HA 0.628 5.098 4.470 -0.001 0.000 0.297 258 S C -0.245 174.368 174.600 0.022 0.000 1.131 258 S CA -0.397 57.818 58.200 0.024 0.000 1.092 258 S CB 0.750 63.963 63.200 0.021 0.000 0.998 258 S HN 0.495 nan 8.310 nan 0.000 0.478 259 I N 2.875 123.462 120.570 0.028 0.000 2.330 259 I HA 0.643 4.813 4.170 -0.001 0.000 0.289 259 I C 0.057 176.194 176.117 0.034 0.000 1.001 259 I CA -0.516 60.795 61.300 0.018 0.000 1.193 259 I CB 1.223 39.243 38.000 0.033 0.000 1.345 259 I HN 0.609 nan 8.210 nan 0.000 0.461 260 A N 6.211 129.012 122.820 -0.032 0.000 2.393 260 A HA 0.787 5.106 4.320 -0.001 0.000 0.306 260 A C -1.203 176.300 177.584 -0.136 0.000 1.050 260 A CA -0.391 51.644 52.037 -0.004 0.000 0.724 260 A CB 0.904 19.888 19.000 -0.026 0.000 1.248 260 A HN 0.489 nan 8.150 nan 0.000 0.424 261 F N 1.483 121.364 119.950 -0.114 0.000 2.411 261 F HA 0.558 5.084 4.527 -0.001 0.000 0.350 261 F C 0.205 175.819 175.800 -0.310 0.000 1.114 261 F CA -0.100 57.795 58.000 -0.175 0.000 1.135 261 F CB 1.950 40.901 39.000 -0.083 0.000 1.120 261 F HN 0.261 nan 8.300 nan 0.000 0.495 262 V N 4.165 123.776 119.914 -0.505 0.000 2.623 262 V HA 0.262 4.382 4.120 -0.001 0.000 0.304 262 V C -0.616 175.169 176.094 -0.515 0.000 1.054 262 V CA -1.266 60.639 62.300 -0.658 0.000 0.882 262 V CB 2.033 33.211 31.823 -1.075 0.000 1.002 262 V HN 0.815 nan 8.190 nan 0.000 0.424 263 N N 3.106 121.752 118.700 -0.089 0.000 2.524 263 N HA 0.229 4.969 4.740 -0.001 0.000 0.283 263 N C 0.616 176.299 175.510 0.289 0.000 1.142 263 N CA -0.668 52.456 53.050 0.125 0.000 0.984 263 N CB 1.336 39.849 38.487 0.043 0.000 1.155 263 N HN 0.514 nan 8.380 nan 0.000 0.467 264 Q N 1.008 121.023 119.800 0.359 0.000 2.480 264 Q HA -0.286 4.054 4.340 -0.001 0.000 0.217 264 Q C 0.508 176.526 176.000 0.030 0.000 0.993 264 Q CA 1.580 57.510 55.803 0.212 0.000 0.908 264 Q CB -0.312 28.545 28.738 0.199 0.000 0.927 264 Q HN 0.900 nan 8.270 nan 0.000 0.471 265 R N -2.437 118.104 120.500 0.067 0.000 1.396 265 R HA -0.421 3.919 4.340 -0.001 0.000 0.053 265 R C 1.494 177.710 176.300 -0.139 0.000 0.951 265 R CA 2.072 58.169 56.100 -0.005 0.000 1.960 265 R CB -1.658 28.654 30.300 0.019 0.000 0.309 265 R HN 0.506 nan 8.270 nan 0.000 0.719 266 Q N -0.131 119.478 119.800 -0.318 0.000 2.490 266 Q HA -0.248 4.091 4.340 -0.001 0.000 0.218 266 Q C 0.720 176.433 176.000 -0.477 0.000 0.995 266 Q CA 2.371 57.896 55.803 -0.463 0.000 0.920 266 Q CB -0.052 28.295 28.738 -0.652 0.000 0.925 266 Q HN 0.683 nan 8.270 nan 0.000 0.469 267 Y N -2.867 117.455 120.300 0.037 0.000 2.430 267 Y HA 0.370 4.919 4.550 -0.001 0.000 0.254 267 Y C 1.217 177.122 175.900 0.008 0.000 1.088 267 Y CA -0.047 58.070 58.100 0.029 0.000 1.267 267 Y CB 0.641 39.128 38.460 0.045 0.000 1.204 267 Y HN -0.046 nan 8.280 nan 0.000 0.515 268 R N -0.706 119.853 120.500 0.097 0.000 3.205 268 R HA -0.099 4.240 4.340 -0.001 0.000 0.425 268 R C -0.247 176.067 176.300 0.023 0.000 0.465 268 R CA 0.693 56.820 56.100 0.045 0.000 1.455 268 R CB -1.608 28.713 30.300 0.036 0.000 1.999 268 R HN 0.202 nan 8.270 nan 0.000 0.317 269 A N 0.944 123.794 122.820 0.050 0.000 2.483 269 A HA 0.540 4.859 4.320 -0.001 0.000 0.298 269 A C -0.953 176.542 177.584 -0.147 0.000 1.052 269 A CA -0.721 51.265 52.037 -0.084 0.000 0.978 269 A CB 1.157 20.062 19.000 -0.159 0.000 1.506 269 A HN 0.037 nan 8.150 nan 0.000 0.388 270 Q N 0.327 120.059 119.800 -0.115 0.000 2.685 270 Q HA 0.347 4.686 4.340 -0.001 0.000 0.301 270 Q C -0.572 175.485 176.000 0.095 0.000 0.924 270 Q CA -0.873 54.885 55.803 -0.075 0.000 0.755 270 Q CB 1.041 29.957 28.738 0.297 0.000 1.470 270 Q HN 1.046 nan 8.270 nan 0.000 0.434 271 Q N 0.713 120.954 119.800 0.735 0.000 3.985 271 Q HA -0.151 4.188 4.340 -0.001 0.000 0.392 271 Q C -1.245 174.962 176.000 0.344 0.000 1.089 271 Q CA 0.683 56.858 55.803 0.620 0.000 1.233 271 Q CB -0.505 28.489 28.738 0.428 0.000 1.159 271 Q HN 0.569 nan 8.270 nan 0.000 0.517 272 c N 8.022 126.784 118.600 0.269 0.000 2.442 272 c HA 0.397 4.966 4.570 -0.001 0.000 0.362 272 c C 0.347 174.576 174.090 0.232 0.000 1.242 272 c CA -0.792 55.654 56.329 0.195 0.000 1.741 272 c CB -2.064 40.577 42.510 0.217 0.000 2.378 272 c HN 0.742 nan 8.230 nan 0.000 0.549 273 F N 2.464 122.496 119.950 0.137 0.000 2.450 273 F HA 0.451 4.977 4.527 -0.001 0.000 0.339 273 F C 0.188 175.967 175.800 -0.036 0.000 1.146 273 F CA -1.111 56.936 58.000 0.079 0.000 1.267 273 F CB 0.477 39.514 39.000 0.061 0.000 1.178 273 F HN 0.495 nan 8.300 nan 0.000 0.585 274 M N 4.163 123.773 119.600 0.017 0.000 2.063 274 M HA 0.234 4.713 4.480 -0.001 0.000 0.348 274 M C -0.585 175.704 176.300 -0.018 0.000 1.180 274 M CA -0.200 54.945 55.300 -0.258 0.000 1.059 274 M CB 0.583 33.084 32.600 -0.165 0.000 1.544 274 M HN 0.856 nan 8.290 nan 0.000 0.447 275 S N 6.325 121.932 115.700 -0.155 0.000 2.438 275 S HA 0.604 5.074 4.470 -0.001 0.000 0.293 275 S C -0.744 173.849 174.600 -0.013 0.000 1.141 275 S CA -0.664 57.533 58.200 -0.004 0.000 1.080 275 S CB 0.302 63.496 63.200 -0.011 0.000 0.978 275 S HN 0.743 nan 8.310 nan 0.000 0.479 276 I N 5.226 125.804 120.570 0.013 0.000 2.439 276 I HA 0.420 4.589 4.170 -0.001 0.000 0.285 276 I C -0.434 175.693 176.117 0.017 0.000 1.021 276 I CA -0.529 60.793 61.300 0.036 0.000 1.091 276 I CB 1.758 39.832 38.000 0.123 0.000 1.242 276 I HN 0.470 nan 8.210 nan 0.000 0.439 277 K N 6.002 126.413 120.400 0.017 0.000 2.345 277 K HA 0.557 4.877 4.320 -0.001 0.000 0.255 277 K C -1.304 175.305 176.600 0.014 0.000 0.934 277 K CA -0.942 55.352 56.287 0.012 0.000 0.801 277 K CB 3.017 35.524 32.500 0.011 0.000 1.137 277 K HN 0.282 nan 8.250 nan 0.000 0.424 278 L N 3.758 124.987 121.223 0.010 0.000 2.272 278 L HA 0.348 4.687 4.340 -0.001 0.000 0.289 278 L C -1.150 175.725 176.870 0.007 0.000 1.032 278 L CA -0.473 54.370 54.840 0.005 0.000 0.810 278 L CB 1.440 43.497 42.059 -0.003 0.000 1.205 278 L HN 0.340 nan 8.230 nan 0.000 0.422 279 V N 4.441 124.362 119.914 0.011 0.000 2.459 279 V HA 0.330 4.449 4.120 -0.001 0.000 0.295 279 V C -0.394 175.712 176.094 0.020 0.000 1.029 279 V CA -0.812 61.497 62.300 0.015 0.000 0.874 279 V CB 1.710 33.544 31.823 0.017 0.000 0.985 279 V HN 0.676 nan 8.190 nan 0.000 0.438 280 D N 3.796 124.209 120.400 0.022 0.000 2.352 280 D HA 0.108 4.747 4.640 -0.001 0.000 0.245 280 D C 0.770 177.088 176.300 0.030 0.000 1.224 280 D CA -0.085 53.934 54.000 0.031 0.000 0.879 280 D CB 0.759 41.577 40.800 0.030 0.000 1.057 280 D HN 0.477 nan 8.370 nan 0.000 0.491 281 N N 2.892 121.614 118.700 0.035 0.000 2.512 281 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 281 N C 1.440 176.968 175.510 0.031 0.000 1.073 281 N CA 0.289 53.358 53.050 0.032 0.000 0.911 281 N CB 0.198 38.707 38.487 0.036 0.000 0.964 281 N HN 0.483 nan 8.380 nan 0.000 0.447 282 A N 1.900 124.740 122.820 0.034 0.000 1.858 282 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 282 A C 1.778 179.376 177.584 0.024 0.000 1.190 282 A CA 2.054 54.108 52.037 0.030 0.000 0.617 282 A CB -0.335 18.684 19.000 0.032 0.000 0.827 282 A HN 0.404 nan 8.150 nan 0.000 0.443 283 D N -3.667 116.746 120.400 0.022 0.000 2.388 283 D HA 0.329 4.968 4.640 -0.001 0.000 0.208 283 D C 1.200 177.510 176.300 0.016 0.000 1.035 283 D CA 1.005 55.015 54.000 0.018 0.000 0.875 283 D CB -0.399 40.410 40.800 0.016 0.000 0.984 283 D HN 0.915 nan 8.370 nan 0.000 0.508 284 G N 0.292 109.103 108.800 0.018 0.000 2.132 284 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.234 284 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.234 284 G C 0.297 175.205 174.900 0.014 0.000 0.989 284 G CA 0.381 45.491 45.100 0.016 0.000 0.676 284 G HN 0.856 nan 8.290 nan 0.000 0.522 285 S N -0.585 115.124 115.700 0.014 0.000 2.632 285 S HA 0.719 5.188 4.470 -0.001 0.000 0.271 285 S C 0.205 174.812 174.600 0.011 0.000 1.260 285 S CA 0.473 58.680 58.200 0.011 0.000 1.010 285 S CB 1.862 65.069 63.200 0.011 0.000 0.965 285 S HN 0.536 nan 8.310 nan 0.000 0.534 286 T N 3.537 118.095 114.554 0.008 0.000 2.733 286 T HA 0.338 4.687 4.350 -0.001 0.000 0.294 286 T C 0.879 175.582 174.700 0.004 0.000 0.956 286 T CA -0.426 61.678 62.100 0.006 0.000 0.987 286 T CB 0.597 69.467 68.868 0.003 0.000 0.920 286 T HN 0.682 nan 8.240 nan 0.000 0.470 287 M N 3.223 122.826 119.600 0.005 0.000 2.509 287 M HA 0.392 4.872 4.480 -0.001 0.000 0.250 287 M C 0.141 176.441 176.300 0.000 0.000 1.132 287 M CA 0.448 55.750 55.300 0.003 0.000 1.080 287 M CB 0.460 33.062 32.600 0.004 0.000 1.408 287 M HN 0.338 nan 8.290 nan 0.000 0.484 288 L N -0.001 121.222 121.223 -0.000 0.000 2.611 288 L HA 0.452 4.792 4.340 -0.001 0.000 0.260 288 L C -2.209 174.657 176.870 -0.007 0.000 0.924 288 L CA -0.450 54.389 54.840 -0.001 0.000 0.901 288 L CB 2.147 44.211 42.059 0.008 0.000 1.369 288 L HN -0.189 nan 8.230 nan 0.000 0.415 289 D N 4.303 124.690 120.400 -0.022 0.000 2.479 289 D HA 0.373 5.012 4.640 -0.001 0.000 0.246 289 D C -1.492 174.758 176.300 -0.085 0.000 1.336 289 D CA -0.355 53.623 54.000 -0.037 0.000 0.967 289 D CB 1.454 42.238 40.800 -0.026 0.000 1.275 289 D HN 0.276 nan 8.370 nan 0.000 0.577 290 K N 2.574 122.892 120.400 -0.136 0.000 2.259 290 K HA 0.560 4.879 4.320 -0.001 0.000 0.252 290 K C -0.114 176.264 176.600 -0.370 0.000 0.936 290 K CA -0.704 55.378 56.287 -0.342 0.000 0.810 290 K CB 2.471 34.669 32.500 -0.504 0.000 1.143 290 K HN 0.361 nan 8.250 nan 0.000 0.427 291 R N 2.512 122.748 120.500 -0.442 0.000 2.476 291 R HA 0.379 4.718 4.340 -0.001 0.000 0.305 291 R C -1.004 175.157 176.300 -0.231 0.000 0.965 291 R CA -0.807 55.180 56.100 -0.189 0.000 0.867 291 R CB 1.157 31.363 30.300 -0.157 0.000 1.176 291 R HN 0.460 nan 8.270 nan 0.000 0.447 292 Y N 0.786 121.190 120.300 0.173 0.000 2.376 292 Y HA 0.360 4.910 4.550 -0.001 0.000 0.340 292 Y C 0.154 176.158 175.900 0.173 0.000 0.965 292 Y CA -0.980 57.198 58.100 0.130 0.000 1.078 292 Y CB 2.128 40.658 38.460 0.117 0.000 1.193 292 Y HN 0.187 nan 8.280 nan 0.000 0.452 293 V N 5.335 125.425 119.914 0.294 0.000 2.398 293 V HA 0.330 4.450 4.120 -0.001 0.000 0.286 293 V C 0.090 176.294 176.094 0.184 0.000 1.026 293 V CA -0.876 61.566 62.300 0.237 0.000 0.868 293 V CB 1.023 32.951 31.823 0.174 0.000 0.982 293 V HN 0.531 nan 8.190 nan 0.000 0.443 294 I N 4.260 124.935 120.570 0.175 0.000 2.696 294 I HA 0.384 4.553 4.170 -0.001 0.000 0.284 294 I C 0.755 176.930 176.117 0.097 0.000 1.129 294 I CA 0.663 62.024 61.300 0.102 0.000 1.410 294 I CB 0.828 38.916 38.000 0.147 0.000 1.399 294 I HN 0.662 nan 8.210 nan 0.000 0.579 295 T N 3.091 117.669 114.554 0.039 0.000 2.550 295 T HA 0.170 4.520 4.350 -0.001 0.000 0.256 295 T C 0.923 175.632 174.700 0.015 0.000 0.866 295 T CA -0.372 61.753 62.100 0.041 0.000 1.163 295 T CB 0.814 69.700 68.868 0.030 0.000 1.460 295 T HN 0.563 nan 8.240 nan 0.000 0.498 296 N N -0.072 118.632 118.700 0.006 0.000 2.368 296 N HA 0.167 4.907 4.740 -0.001 0.000 0.176 296 N C 0.838 176.329 175.510 -0.032 0.000 1.021 296 N CA 0.942 53.987 53.050 -0.008 0.000 0.888 296 N CB 0.152 38.640 38.487 0.000 0.000 0.995 296 N HN 0.697 nan 8.380 nan 0.000 0.437 297 G N -0.038 108.743 108.800 -0.030 0.000 5.077 297 G HA2 0.069 4.028 3.960 -0.001 0.000 0.230 297 G HA3 0.069 4.028 3.960 -0.001 0.000 0.230 297 G C -0.230 174.648 174.900 -0.036 0.000 0.924 297 G CA -0.321 44.756 45.100 -0.039 0.000 0.770 297 G HN 0.363 nan 8.290 nan 0.000 0.512 298 N N -0.980 117.691 118.700 -0.048 0.000 2.170 298 N HA 0.038 4.778 4.740 -0.001 0.000 0.222 298 N C 1.266 176.734 175.510 -0.070 0.000 1.218 298 N CA -0.194 52.833 53.050 -0.038 0.000 0.889 298 N CB 0.397 38.879 38.487 -0.008 0.000 1.083 298 N HN 0.211 nan 8.380 nan 0.000 0.520 299 Q N 0.781 120.508 119.800 -0.121 0.000 2.079 299 Q HA 0.164 4.503 4.340 -0.001 0.000 0.200 299 Q C 1.878 177.893 176.000 0.023 0.000 0.974 299 Q CA 1.339 57.040 55.803 -0.170 0.000 0.840 299 Q CB -0.123 28.456 28.738 -0.264 0.000 0.898 299 Q HN 0.325 nan 8.270 nan 0.000 0.430 300 L N -0.194 121.017 121.223 -0.020 0.000 2.056 300 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 300 L C 2.360 179.228 176.870 -0.002 0.000 1.078 300 L CA 0.965 55.796 54.840 -0.015 0.000 0.749 300 L CB -0.613 41.417 42.059 -0.048 0.000 0.901 300 L HN 0.262 nan 8.230 nan 0.000 0.433 301 A N 0.247 123.061 122.820 -0.010 0.000 1.908 301 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 301 A C 2.216 179.787 177.584 -0.023 0.000 1.181 301 A CA 1.695 53.731 52.037 -0.001 0.000 0.627 301 A CB -0.702 18.303 19.000 0.007 0.000 0.818 301 A HN 0.366 nan 8.150 nan 0.000 0.445 302 I N -0.633 119.892 120.570 -0.075 0.000 2.252 302 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 302 I C 2.876 178.848 176.117 -0.241 0.000 1.102 302 I CA 1.886 63.015 61.300 -0.285 0.000 1.385 302 I CB -0.347 37.462 38.000 -0.319 0.000 1.064 302 I HN 0.627 nan 8.210 nan 0.000 0.414 303 Q N 1.125 120.894 119.800 -0.053 0.000 2.046 303 Q HA -0.202 4.137 4.340 -0.001 0.000 0.200 303 Q C 1.907 177.903 176.000 -0.006 0.000 0.975 303 Q CA 1.624 57.411 55.803 -0.027 0.000 0.836 303 Q CB -0.012 28.748 28.738 0.037 0.000 0.896 303 Q HN 0.429 nan 8.270 nan 0.000 0.428 304 N N 1.093 119.798 118.700 0.010 0.000 2.120 304 N HA -0.181 4.559 4.740 -0.001 0.000 0.188 304 N C 1.305 176.861 175.510 0.076 0.000 1.024 304 N CA 1.712 54.785 53.050 0.039 0.000 0.852 304 N CB -0.557 37.953 38.487 0.037 0.000 1.003 304 N HN 0.434 nan 8.380 nan 0.000 0.424 305 D N 0.220 120.662 120.400 0.070 0.000 2.149 305 D HA -0.123 4.517 4.640 -0.001 0.000 0.198 305 D C 1.906 178.305 176.300 0.164 0.000 0.990 305 D CA 0.450 54.523 54.000 0.122 0.000 0.839 305 D CB -0.046 40.853 40.800 0.164 0.000 0.948 305 D HN 0.037 nan 8.370 nan 0.000 0.460 306 L N 0.020 121.322 121.223 0.132 0.000 2.046 306 L HA -0.028 4.311 4.340 -0.001 0.000 0.208 306 L C 2.005 178.982 176.870 0.178 0.000 1.077 306 L CA 1.456 56.399 54.840 0.171 0.000 0.747 306 L CB -0.483 41.636 42.059 0.101 0.000 0.896 306 L HN 0.197 nan 8.230 nan 0.000 0.432 307 L N -0.809 120.518 121.223 0.173 0.000 2.027 307 L HA -0.190 4.149 4.340 -0.001 0.000 0.206 307 L C 2.570 179.732 176.870 0.485 0.000 1.074 307 L CA 1.602 56.624 54.840 0.302 0.000 0.745 307 L CB -0.619 41.526 42.059 0.143 0.000 0.898 307 L HN 0.376 nan 8.230 nan 0.000 0.433 308 E N -0.072 120.311 120.200 0.305 0.000 2.085 308 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 308 E C 2.160 178.823 176.600 0.105 0.000 0.994 308 E CA 1.565 58.083 56.400 0.197 0.000 0.801 308 E CB 0.118 29.896 29.700 0.130 0.000 0.743 308 E HN 0.385 nan 8.360 nan 0.000 0.453 309 S N 0.373 116.147 115.700 0.123 0.000 2.428 309 S HA -0.045 4.425 4.470 -0.001 0.000 0.230 309 S C 1.871 176.506 174.600 0.059 0.000 1.014 309 S CA 0.455 58.703 58.200 0.080 0.000 0.957 309 S CB -0.026 63.236 63.200 0.103 0.000 0.784 309 S HN 0.246 nan 8.310 nan 0.000 0.499 310 L N 0.741 122.035 121.223 0.117 0.000 2.131 310 L HA -0.029 4.310 4.340 -0.001 0.000 0.206 310 L C 2.675 179.514 176.870 -0.053 0.000 1.087 310 L CA 0.842 55.740 54.840 0.096 0.000 0.767 310 L CB -0.482 41.718 42.059 0.236 0.000 0.917 310 L HN 0.310 nan 8.230 nan 0.000 0.441 311 S N 0.123 115.702 115.700 -0.202 0.000 2.368 311 S HA -0.277 4.193 4.470 -0.001 0.000 0.226 311 S C 2.015 176.417 174.600 -0.329 0.000 1.044 311 S CA 1.812 59.620 58.200 -0.654 0.000 1.062 311 S CB -0.031 62.666 63.200 -0.837 0.000 0.931 311 S HN 0.331 nan 8.310 nan 0.000 0.440 312 K N 0.748 121.041 120.400 -0.178 0.000 2.001 312 K HA 0.060 4.379 4.320 -0.001 0.000 0.208 312 K C 2.521 179.079 176.600 -0.070 0.000 1.048 312 K CA 1.180 57.404 56.287 -0.104 0.000 0.932 312 K CB -0.501 31.963 32.500 -0.059 0.000 0.715 312 K HN 0.424 nan 8.250 nan 0.000 0.437 313 A N 1.209 123.999 122.820 -0.049 0.000 1.978 313 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 313 A C 1.885 179.455 177.584 -0.023 0.000 1.170 313 A CA 1.341 53.362 52.037 -0.027 0.000 0.636 313 A CB -0.488 18.503 19.000 -0.015 0.000 0.810 313 A HN 0.201 nan 8.150 nan 0.000 0.448 314 L N -0.767 120.429 121.223 -0.045 0.000 2.628 314 L HA 0.096 4.436 4.340 -0.001 0.000 0.229 314 L C -0.112 176.797 176.870 0.065 0.000 1.137 314 L CA -0.286 54.560 54.840 0.010 0.000 0.909 314 L CB -0.361 41.640 42.059 -0.097 0.000 1.137 314 L HN 0.335 nan 8.230 nan 0.000 0.470 315 N N 1.912 120.602 118.700 -0.017 0.000 2.707 315 N HA -0.237 4.503 4.740 -0.001 0.000 0.253 315 N C 0.164 175.645 175.510 -0.048 0.000 0.998 315 N CA 0.780 53.807 53.050 -0.037 0.000 0.751 315 N CB -0.709 37.776 38.487 -0.003 0.000 0.920 315 N HN 0.368 nan 8.380 nan 0.000 0.539 316 Q N 0.109 119.819 119.800 -0.150 0.000 2.674 316 Q HA 0.393 4.733 4.340 -0.001 0.000 0.249 316 Q C -2.667 173.059 176.000 -0.457 0.000 1.011 316 Q CA -1.723 53.983 55.803 -0.162 0.000 0.734 316 Q CB 1.215 29.960 28.738 0.012 0.000 1.201 316 Q HN 0.066 nan 8.270 nan 0.000 0.498 317 P HA 0.007 nan 4.420 nan 0.000 0.268 317 P C -0.882 176.287 177.300 -0.218 0.000 1.208 317 P CA 0.180 63.084 63.100 -0.327 0.000 0.777 317 P CB 0.414 32.037 31.700 -0.129 0.000 0.875 318 W N 2.093 123.392 121.300 -0.002 0.000 2.390 318 W HA 0.364 5.024 4.660 0.000 0.000 0.312 318 W C -1.854 174.626 176.519 -0.065 0.000 1.123 318 W CA -2.269 55.054 57.345 -0.037 0.000 1.202 318 W CB 0.163 29.577 29.460 -0.075 0.000 1.251 318 W HN 0.294 nan 8.180 nan 0.000 0.511 319 P HA -0.037 nan 4.420 nan 0.000 0.272 319 P C 0.545 177.833 177.300 -0.020 0.000 1.230 319 P CA -0.180 62.956 63.100 0.060 0.000 0.788 319 P CB 0.799 32.545 31.700 0.078 0.000 0.949 320 Q N 0.860 120.656 119.800 -0.007 0.000 2.181 320 Q HA -0.228 4.112 4.340 -0.001 0.000 0.205 320 Q C 2.088 178.043 176.000 -0.075 0.000 0.980 320 Q CA 1.376 57.163 55.803 -0.026 0.000 0.862 320 Q CB -0.037 28.700 28.738 -0.002 0.000 0.905 320 Q HN 0.299 nan 8.270 nan 0.000 0.429 321 R N -0.151 120.300 120.500 -0.081 0.000 2.092 321 R HA -0.105 4.235 4.340 -0.001 0.000 0.231 321 R C 2.325 178.427 176.300 -0.330 0.000 1.119 321 R CA 1.311 57.367 56.100 -0.073 0.000 0.970 321 R CB -0.169 30.198 30.300 0.112 0.000 0.864 321 R HN 0.354 nan 8.270 nan 0.000 0.440 322 M N 0.724 119.829 119.600 -0.826 0.000 2.086 322 M HA -0.252 4.227 4.480 -0.001 0.000 0.261 322 M C 1.943 177.948 176.300 -0.492 0.000 1.067 322 M CA 1.829 56.414 55.300 -1.193 0.000 1.116 322 M CB -0.014 31.761 32.600 -1.376 0.000 1.348 322 M HN 0.197 nan 8.290 nan 0.000 0.407 323 Q N -0.199 119.433 119.800 -0.280 0.000 2.045 323 Q HA -0.286 4.053 4.340 -0.001 0.000 0.206 323 Q C 1.962 177.895 176.000 -0.111 0.000 0.991 323 Q CA 2.145 57.862 55.803 -0.143 0.000 0.851 323 Q CB -0.428 28.279 28.738 -0.053 0.000 0.911 323 Q HN 0.545 nan 8.270 nan 0.000 0.418 324 E N 0.519 120.663 120.200 -0.094 0.000 2.077 324 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 324 E C 1.892 178.463 176.600 -0.048 0.000 0.989 324 E CA 1.898 58.267 56.400 -0.051 0.000 0.800 324 E CB -0.247 29.438 29.700 -0.025 0.000 0.746 324 E HN 0.260 nan 8.360 nan 0.000 0.452 325 T N 1.478 115.990 114.554 -0.069 0.000 2.622 325 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 325 T C 1.813 176.466 174.700 -0.079 0.000 1.047 325 T CA 1.687 63.765 62.100 -0.037 0.000 1.159 325 T CB -0.406 68.491 68.868 0.049 0.000 0.863 325 T HN 0.148 nan 8.240 nan 0.000 0.422 326 L N 1.067 122.219 121.223 -0.118 0.000 2.043 326 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 326 L C 2.966 179.798 176.870 -0.064 0.000 1.075 326 L CA 1.382 56.153 54.840 -0.116 0.000 0.752 326 L CB -0.889 41.085 42.059 -0.142 0.000 0.891 326 L HN 0.315 nan 8.230 nan 0.000 0.432 327 Q N 0.478 120.274 119.800 -0.007 0.000 2.135 327 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 327 Q C 2.113 178.177 176.000 0.107 0.000 0.981 327 Q CA 1.561 57.423 55.803 0.098 0.000 0.856 327 Q CB -0.226 28.520 28.738 0.014 0.000 0.902 327 Q HN 0.553 nan 8.270 nan 0.000 0.425 328 K N -0.529 119.875 120.400 0.008 0.000 2.262 328 K HA 0.044 4.364 4.320 -0.001 0.000 0.200 328 K C 1.701 178.248 176.600 -0.088 0.000 1.049 328 K CA 0.267 56.562 56.287 0.013 0.000 0.979 328 K CB 0.245 32.756 32.500 0.018 0.000 0.773 328 K HN 0.014 nan 8.250 nan 0.000 0.474 329 I N 0.519 120.918 120.570 -0.285 0.000 3.783 329 I HA 0.052 4.221 4.170 -0.001 0.000 0.310 329 I C -0.048 175.777 176.117 -0.485 0.000 1.274 329 I CA 0.519 61.368 61.300 -0.750 0.000 1.294 329 I CB 0.462 38.117 38.000 -0.574 0.000 1.051 329 I HN -0.064 nan 8.210 nan 0.000 0.435 330 L N 1.940 122.965 121.223 -0.331 0.000 2.362 330 L HA 0.483 4.823 4.340 -0.001 0.000 0.271 330 L C -2.377 174.000 176.870 -0.822 0.000 1.002 330 L CA -1.923 52.622 54.840 -0.492 0.000 0.818 330 L CB 1.775 43.579 42.059 -0.424 0.000 1.298 330 L HN -0.180 nan 8.230 nan 0.000 0.420 331 P HA 0.154 nan 4.420 nan 0.000 0.274 331 P C -0.721 175.982 177.300 -0.996 0.000 1.237 331 P CA -0.194 62.113 63.100 -1.322 0.000 0.793 331 P CB 0.731 31.567 31.700 -1.441 0.000 0.977 332 H N -1.202 117.628 119.070 -0.400 0.000 2.528 332 H HA 0.233 4.789 4.556 -0.001 0.000 0.282 332 H C 0.303 175.516 175.328 -0.192 0.000 1.097 332 H CA -0.265 55.638 56.048 -0.242 0.000 1.121 332 H CB 0.141 29.795 29.762 -0.179 0.000 1.590 332 H HN 0.217 nan 8.280 nan 0.000 0.553 333 R N -0.501 119.889 120.500 -0.184 0.000 2.670 333 R HA 0.449 4.788 4.340 -0.001 0.000 0.289 333 R C 0.747 176.951 176.300 -0.159 0.000 0.965 333 R CA -0.499 55.522 56.100 -0.131 0.000 0.899 333 R CB 1.400 31.641 30.300 -0.098 0.000 1.173 333 R HN 0.150 nan 8.270 nan 0.000 0.456 334 G N 1.616 110.345 108.800 -0.118 0.000 2.513 334 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.219 334 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.219 334 G C 1.295 176.123 174.900 -0.120 0.000 1.160 334 G CA 1.246 46.274 45.100 -0.121 0.000 0.767 334 G HN 0.721 nan 8.290 nan 0.000 0.571 335 A N 0.538 123.301 122.820 -0.094 0.000 1.902 335 A HA 0.092 4.411 4.320 -0.001 0.000 0.217 335 A C 2.450 179.999 177.584 -0.059 0.000 1.181 335 A CA 1.381 53.377 52.037 -0.070 0.000 0.623 335 A CB -0.423 18.549 19.000 -0.045 0.000 0.818 335 A HN 0.369 nan 8.150 nan 0.000 0.443 336 L N -1.075 120.095 121.223 -0.088 0.000 2.191 336 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 336 L C 2.518 179.333 176.870 -0.092 0.000 1.103 336 L CA 0.901 55.691 54.840 -0.084 0.000 0.769 336 L CB -0.541 41.394 42.059 -0.206 0.000 0.908 336 L HN 0.438 nan 8.230 nan 0.000 0.438 337 L N -0.558 120.557 121.223 -0.180 0.000 2.044 337 L HA -0.136 4.203 4.340 -0.001 0.000 0.205 337 L C 2.482 179.268 176.870 -0.139 0.000 1.075 337 L CA 1.932 56.620 54.840 -0.255 0.000 0.747 337 L CB -0.660 41.221 42.059 -0.296 0.000 0.903 337 L HN 0.079 nan 8.230 nan 0.000 0.435 338 T N 0.243 114.768 114.554 -0.048 0.000 2.624 338 T HA -0.215 4.135 4.350 -0.001 0.000 0.268 338 T C 1.779 176.527 174.700 0.080 0.000 1.041 338 T CA 1.935 64.048 62.100 0.022 0.000 1.159 338 T CB -0.380 68.451 68.868 -0.060 0.000 0.863 338 T HN 0.413 nan 8.240 nan 0.000 0.434 339 N N 0.186 118.936 118.700 0.083 0.000 2.142 339 N HA -0.049 4.690 4.740 -0.001 0.000 0.186 339 N C 1.702 177.345 175.510 0.222 0.000 1.023 339 N CA 0.936 54.068 53.050 0.136 0.000 0.852 339 N CB -0.374 38.195 38.487 0.136 0.000 0.998 339 N HN 0.320 nan 8.380 nan 0.000 0.424 340 F N 1.245 121.251 119.950 0.092 0.000 2.146 340 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 340 F C 1.963 177.927 175.800 0.274 0.000 1.096 340 F CA 1.190 59.295 58.000 0.175 0.000 1.275 340 F CB -0.329 38.764 39.000 0.155 0.000 1.008 340 F HN -0.021 nan 8.300 nan 0.000 0.480 341 Y N 0.620 120.999 120.300 0.132 0.000 2.263 341 Y HA -0.169 4.381 4.550 -0.001 0.000 0.292 341 Y C 2.672 178.575 175.900 0.005 0.000 1.130 341 Y CA 1.170 59.293 58.100 0.039 0.000 1.179 341 Y CB -1.446 37.074 38.460 0.100 0.000 0.998 341 Y HN 0.260 nan 8.280 nan 0.000 0.532 342 Q N 0.092 119.967 119.800 0.125 0.000 2.077 342 Q HA -0.235 4.104 4.340 -0.001 0.000 0.206 342 Q C 2.386 178.192 176.000 -0.324 0.000 0.989 342 Q CA 2.008 57.732 55.803 -0.132 0.000 0.853 342 Q CB -0.201 28.479 28.738 -0.098 0.000 0.907 342 Q HN 0.415 nan 8.270 nan 0.000 0.418 343 A N 0.089 122.862 122.820 -0.079 0.000 1.883 343 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 343 A C 1.812 179.410 177.584 0.024 0.000 1.186 343 A CA 1.984 54.044 52.037 0.038 0.000 0.624 343 A CB -1.147 17.902 19.000 0.081 0.000 0.822 343 A HN 0.735 nan 8.150 nan 0.000 0.444 344 H N -0.328 118.656 119.070 -0.142 0.000 2.352 344 H HA -0.161 4.394 4.556 -0.001 0.000 0.299 344 H C 1.823 177.148 175.328 -0.005 0.000 1.097 344 H CA 2.036 58.028 56.048 -0.093 0.000 1.311 344 H CB -0.209 29.477 29.762 -0.127 0.000 1.377 344 H HN 0.428 nan 8.280 nan 0.000 0.504 345 D N -0.640 119.697 120.400 -0.106 0.000 2.117 345 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 345 D C 1.615 177.974 176.300 0.098 0.000 0.987 345 D CA 1.182 55.119 54.000 -0.105 0.000 0.829 345 D CB -0.329 40.418 40.800 -0.089 0.000 0.961 345 D HN 0.449 nan 8.370 nan 0.000 0.460 346 Y N 0.232 120.609 120.300 0.129 0.000 2.224 346 Y HA -0.059 4.491 4.550 -0.001 0.000 0.289 346 Y C 2.154 178.158 175.900 0.173 0.000 1.146 346 Y CA 0.386 58.569 58.100 0.140 0.000 1.182 346 Y CB -1.000 37.506 38.460 0.077 0.000 0.983 346 Y HN 0.036 nan 8.280 nan 0.000 0.524 347 L N 0.018 121.411 121.223 0.283 0.000 2.046 347 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 347 L C 2.008 179.148 176.870 0.450 0.000 1.077 347 L CA 1.553 56.590 54.840 0.329 0.000 0.747 347 L CB -1.021 41.173 42.059 0.225 0.000 0.896 347 L HN 0.209 nan 8.230 nan 0.000 0.432 348 L N -0.939 120.394 121.223 0.185 0.000 2.043 348 L HA -0.292 4.047 4.340 -0.001 0.000 0.212 348 L C 2.707 179.670 176.870 0.156 0.000 1.075 348 L CA 1.546 56.440 54.840 0.091 0.000 0.752 348 L CB -1.052 40.829 42.059 -0.297 0.000 0.891 348 L HN 0.455 nan 8.230 nan 0.000 0.432 349 H N -0.420 118.738 119.070 0.146 0.000 2.389 349 H HA -0.089 4.467 4.556 -0.001 0.000 0.299 349 H C 2.001 177.230 175.328 -0.164 0.000 1.081 349 H CA 1.240 57.280 56.048 -0.013 0.000 1.345 349 H CB -0.008 29.723 29.762 -0.051 0.000 1.393 349 H HN 0.528 nan 8.280 nan 0.000 0.520 350 G N 1.437 110.289 108.800 0.088 0.000 2.234 350 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.260 350 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.260 350 G C 0.113 174.819 174.900 -0.324 0.000 0.987 350 G CA 0.687 45.638 45.100 -0.249 0.000 0.625 350 G HN 0.622 nan 8.290 nan 0.000 0.532 351 D N 0.311 120.470 120.400 -0.401 0.000 2.357 351 D HA 0.459 5.099 4.640 -0.001 0.000 0.242 351 D C 1.001 177.246 176.300 -0.091 0.000 1.153 351 D CA -0.005 53.853 54.000 -0.237 0.000 0.918 351 D CB 0.605 41.214 40.800 -0.318 0.000 1.181 351 D HN 0.004 nan 8.370 nan 0.000 0.435 352 D N 0.284 120.662 120.400 -0.036 0.000 2.133 352 D HA -0.229 4.411 4.640 -0.001 0.000 0.192 352 D C 1.612 177.896 176.300 -0.027 0.000 1.001 352 D CA 1.499 55.490 54.000 -0.015 0.000 0.844 352 D CB -0.206 40.596 40.800 0.003 0.000 0.944 352 D HN 0.470 nan 8.370 nan 0.000 0.447 353 K N 0.694 121.063 120.400 -0.051 0.000 2.032 353 K HA -0.059 4.260 4.320 -0.001 0.000 0.209 353 K C 2.105 178.632 176.600 -0.122 0.000 1.048 353 K CA 1.405 57.646 56.287 -0.077 0.000 0.927 353 K CB -0.408 32.041 32.500 -0.083 0.000 0.712 353 K HN -0.062 nan 8.250 nan 0.000 0.441 354 S N 0.651 116.283 115.700 -0.113 0.000 2.359 354 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 354 S C 1.805 176.384 174.600 -0.035 0.000 1.035 354 S CA 1.573 59.717 58.200 -0.094 0.000 1.018 354 S CB -0.387 62.825 63.200 0.021 0.000 0.876 354 S HN 0.269 nan 8.310 nan 0.000 0.448 355 L N 1.634 122.863 121.223 0.010 0.000 2.083 355 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 355 L C 2.187 179.070 176.870 0.022 0.000 1.083 355 L CA 0.865 55.740 54.840 0.059 0.000 0.752 355 L CB -0.805 41.295 42.059 0.069 0.000 0.899 355 L HN 0.266 nan 8.230 nan 0.000 0.433 356 N N 0.455 119.142 118.700 -0.020 0.000 2.120 356 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 356 N C 1.920 177.386 175.510 -0.074 0.000 1.024 356 N CA 1.218 54.250 53.050 -0.030 0.000 0.852 356 N CB -0.261 38.205 38.487 -0.036 0.000 1.003 356 N HN 0.350 nan 8.380 nan 0.000 0.424 357 R N 0.781 121.170 120.500 -0.185 0.000 2.092 357 R HA 0.064 4.403 4.340 -0.001 0.000 0.231 357 R C 2.189 178.409 176.300 -0.132 0.000 1.119 357 R CA 1.064 56.974 56.100 -0.317 0.000 0.970 357 R CB -0.405 29.419 30.300 -0.794 0.000 0.864 357 R HN 0.194 nan 8.270 nan 0.000 0.440 358 A N 0.752 123.582 122.820 0.017 0.000 1.883 358 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 358 A C 2.289 179.960 177.584 0.145 0.000 1.186 358 A CA 2.020 54.203 52.037 0.243 0.000 0.624 358 A CB -0.684 18.462 19.000 0.244 0.000 0.822 358 A HN 0.303 nan 8.150 nan 0.000 0.444 359 S N -1.121 114.629 115.700 0.083 0.000 2.368 359 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 359 S C 2.117 176.750 174.600 0.055 0.000 1.030 359 S CA 1.556 59.795 58.200 0.064 0.000 0.999 359 S CB -0.335 62.892 63.200 0.045 0.000 0.844 359 S HN 0.602 nan 8.310 nan 0.000 0.459 360 E N 0.567 120.790 120.200 0.039 0.000 2.072 360 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 360 E C 2.131 178.775 176.600 0.074 0.000 0.985 360 E CA 0.875 57.297 56.400 0.038 0.000 0.801 360 E CB -0.411 29.295 29.700 0.010 0.000 0.750 360 E HN 0.450 nan 8.360 nan 0.000 0.452 361 L N 1.232 122.523 121.223 0.114 0.000 2.012 361 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 361 L C 2.462 179.423 176.870 0.152 0.000 1.073 361 L CA 1.528 56.465 54.840 0.161 0.000 0.748 361 L CB -0.894 41.321 42.059 0.260 0.000 0.891 361 L HN 0.159 nan 8.230 nan 0.000 0.431 362 L N -0.864 120.448 121.223 0.148 0.000 2.127 362 L HA -0.146 4.193 4.340 -0.001 0.000 0.211 362 L C 2.467 179.393 176.870 0.093 0.000 1.089 362 L CA 1.200 56.122 54.840 0.137 0.000 0.757 362 L CB -1.255 40.867 42.059 0.106 0.000 0.899 362 L HN 0.466 nan 8.230 nan 0.000 0.434 363 G N -0.743 108.100 108.800 0.072 0.000 2.402 363 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 363 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 363 G C 1.491 176.427 174.900 0.061 0.000 1.162 363 G CA 0.636 45.767 45.100 0.052 0.000 0.777 363 G HN 0.425 nan 8.290 nan 0.000 0.539 364 E N -0.099 120.146 120.200 0.074 0.000 2.150 364 E HA -0.042 4.307 4.350 -0.001 0.000 0.193 364 E C 2.435 179.089 176.600 0.090 0.000 0.985 364 E CA 0.315 56.759 56.400 0.074 0.000 0.814 364 E CB -0.127 29.618 29.700 0.074 0.000 0.752 364 E HN 0.526 nan 8.360 nan 0.000 0.466 365 I N 0.209 120.852 120.570 0.122 0.000 2.113 365 I HA -0.285 3.884 4.170 -0.001 0.000 0.238 365 I C 2.366 178.564 176.117 0.135 0.000 1.070 365 I CA 0.827 62.223 61.300 0.159 0.000 1.332 365 I CB -0.290 37.859 38.000 0.248 0.000 1.044 365 I HN 0.041 nan 8.210 nan 0.000 0.402 366 V N 0.492 120.466 119.914 0.099 0.000 2.252 366 V HA -0.382 3.737 4.120 -0.001 0.000 0.249 366 V C 2.506 178.635 176.094 0.059 0.000 1.056 366 V CA 2.326 64.665 62.300 0.064 0.000 1.022 366 V CB -0.836 31.001 31.823 0.024 0.000 0.641 366 V HN 0.536 nan 8.190 nan 0.000 0.445 367 Q N 0.162 119.992 119.800 0.051 0.000 2.112 367 Q HA -0.264 4.076 4.340 -0.001 0.000 0.206 367 Q C 2.413 178.440 176.000 0.046 0.000 0.987 367 Q CA 2.452 58.279 55.803 0.041 0.000 0.858 367 Q CB -0.204 28.556 28.738 0.036 0.000 0.905 367 Q HN 0.782 nan 8.270 nan 0.000 0.420 368 S N -1.247 114.487 115.700 0.057 0.000 2.406 368 S HA 0.008 4.477 4.470 -0.001 0.000 0.228 368 S C 0.694 175.328 174.600 0.056 0.000 1.020 368 S CA 0.705 58.937 58.200 0.052 0.000 0.965 368 S CB 0.292 63.526 63.200 0.056 0.000 0.798 368 S HN 0.191 nan 8.310 nan 0.000 0.488 369 S N 2.246 117.993 115.700 0.079 0.000 2.317 369 S HA 0.418 4.887 4.470 -0.001 0.000 0.144 369 S C -2.575 172.089 174.600 0.107 0.000 1.660 369 S CA -0.890 57.364 58.200 0.090 0.000 1.273 369 S CB 1.616 64.881 63.200 0.107 0.000 1.330 369 S HN 0.222 nan 8.310 nan 0.000 0.395 370 P HA -0.173 nan 4.420 nan 0.000 0.221 370 P C 1.575 178.919 177.300 0.073 0.000 1.145 370 P CA 0.995 64.131 63.100 0.059 0.000 0.795 370 P CB 0.143 31.866 31.700 0.038 0.000 0.775 371 E N -1.071 119.184 120.200 0.092 0.000 2.427 371 E HA -0.125 4.225 4.350 -0.001 0.000 0.196 371 E C 0.440 177.148 176.600 0.181 0.000 1.028 371 E CA 0.180 56.640 56.400 0.100 0.000 0.864 371 E CB -0.822 28.921 29.700 0.073 0.000 0.813 371 E HN 0.192 nan 8.360 nan 0.000 0.514 372 F N 4.032 123.986 119.950 0.008 0.000 2.678 372 F HA 0.197 4.724 4.527 -0.001 0.000 0.358 372 F C 0.684 176.500 175.800 0.027 0.000 1.256 372 F CA -0.457 57.543 58.000 0.001 0.000 1.278 372 F CB -0.420 38.560 39.000 -0.034 0.000 1.681 372 F HN -0.216 nan 8.300 nan 0.000 0.661 373 T N 2.357 116.970 114.554 0.098 0.000 2.759 373 T HA -0.288 4.061 4.350 -0.001 0.000 0.269 373 T C 1.643 176.267 174.700 -0.127 0.000 1.042 373 T CA 1.746 63.837 62.100 -0.015 0.000 1.140 373 T CB -0.604 68.293 68.868 0.048 0.000 0.864 373 T HN 0.623 nan 8.240 nan 0.000 0.455 374 Y N 2.178 122.305 120.300 -0.287 0.000 2.207 374 Y HA -0.101 4.448 4.550 -0.001 0.000 0.287 374 Y C 2.565 178.195 175.900 -0.449 0.000 1.156 374 Y CA 0.826 58.741 58.100 -0.307 0.000 1.182 374 Y CB -0.724 37.628 38.460 -0.181 0.000 0.979 374 Y HN 0.213 nan 8.280 nan 0.000 0.521 375 A N 0.378 122.642 122.820 -0.928 0.000 1.933 375 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 375 A C 2.260 179.668 177.584 -0.294 0.000 1.175 375 A CA 1.773 53.463 52.037 -0.579 0.000 0.628 375 A CB -0.556 18.044 19.000 -0.665 0.000 0.814 375 A HN 0.556 nan 8.150 nan 0.000 0.444 376 R N -0.318 120.024 120.500 -0.262 0.000 2.096 376 R HA -0.036 4.303 4.340 -0.001 0.000 0.235 376 R C 2.407 178.606 176.300 -0.168 0.000 1.127 376 R CA 1.180 57.190 56.100 -0.151 0.000 0.968 376 R CB -0.486 29.752 30.300 -0.104 0.000 0.861 376 R HN 0.489 nan 8.270 nan 0.000 0.440 377 A N 1.252 123.923 122.820 -0.248 0.000 1.930 377 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 377 A C 1.992 179.405 177.584 -0.284 0.000 1.175 377 A CA 1.142 53.018 52.037 -0.268 0.000 0.627 377 A CB -0.219 18.580 19.000 -0.335 0.000 0.815 377 A HN 0.193 nan 8.150 nan 0.000 0.443 378 E N -0.268 119.720 120.200 -0.355 0.000 2.072 378 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 378 E C 2.060 178.611 176.600 -0.081 0.000 0.985 378 E CA 1.178 57.449 56.400 -0.214 0.000 0.801 378 E CB -0.193 29.427 29.700 -0.133 0.000 0.750 378 E HN 0.650 nan 8.360 nan 0.000 0.452 379 K N 0.580 120.940 120.400 -0.065 0.000 2.032 379 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 379 K C 2.117 178.706 176.600 -0.019 0.000 1.048 379 K CA 1.356 57.632 56.287 -0.019 0.000 0.927 379 K CB -0.131 32.359 32.500 -0.018 0.000 0.712 379 K HN 0.039 nan 8.250 nan 0.000 0.441 380 A N 1.317 124.107 122.820 -0.049 0.000 1.908 380 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 380 A C 2.071 179.645 177.584 -0.017 0.000 1.181 380 A CA 1.624 53.638 52.037 -0.038 0.000 0.627 380 A CB -0.683 18.279 19.000 -0.062 0.000 0.818 380 A HN 0.413 nan 8.150 nan 0.000 0.445 381 L N -0.054 121.151 121.223 -0.031 0.000 2.017 381 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 381 L C 2.394 179.299 176.870 0.060 0.000 1.073 381 L CA 2.083 56.923 54.840 0.001 0.000 0.745 381 L CB -0.562 41.479 42.059 -0.031 0.000 0.894 381 L HN 0.154 nan 8.230 nan 0.000 0.432 382 V N 0.117 120.073 119.914 0.069 0.000 2.332 382 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 382 V C 2.306 178.463 176.094 0.105 0.000 1.055 382 V CA 1.964 64.334 62.300 0.116 0.000 1.038 382 V CB -0.941 30.948 31.823 0.109 0.000 0.651 382 V HN 0.470 nan 8.190 nan 0.000 0.450 383 D N 0.612 121.056 120.400 0.074 0.000 2.123 383 D HA -0.162 4.478 4.640 -0.001 0.000 0.196 383 D C 1.882 178.248 176.300 0.110 0.000 0.992 383 D CA 1.768 55.814 54.000 0.077 0.000 0.833 383 D CB -0.342 40.482 40.800 0.040 0.000 0.954 383 D HN 0.593 nan 8.370 nan 0.000 0.455 384 I N -0.567 120.061 120.570 0.097 0.000 2.546 384 I HA -0.121 4.049 4.170 -0.001 0.000 0.255 384 I C 2.332 178.547 176.117 0.164 0.000 1.163 384 I CA 0.432 61.813 61.300 0.134 0.000 1.457 384 I CB -0.637 37.422 38.000 0.098 0.000 1.092 384 I HN -0.174 nan 8.210 nan 0.000 0.434 385 V N 1.135 121.136 119.914 0.145 0.000 2.323 385 V HA -0.184 3.935 4.120 -0.001 0.000 0.244 385 V C 2.786 178.951 176.094 0.118 0.000 1.041 385 V CA 1.785 64.173 62.300 0.146 0.000 1.025 385 V CB -0.668 31.275 31.823 0.201 0.000 0.656 385 V HN 0.353 nan 8.190 nan 0.000 0.451 386 R N -0.624 119.955 120.500 0.131 0.000 2.083 386 R HA -0.196 4.144 4.340 -0.001 0.000 0.237 386 R C 2.421 178.842 176.300 0.201 0.000 1.137 386 R CA 1.769 57.954 56.100 0.141 0.000 0.951 386 R CB -0.668 29.716 30.300 0.141 0.000 0.851 386 R HN 0.621 nan 8.270 nan 0.000 0.434 387 H N 0.835 119.993 119.070 0.147 0.000 2.456 387 H HA -0.084 4.471 4.556 -0.001 0.000 0.296 387 H C 1.853 177.268 175.328 0.145 0.000 1.079 387 H CA 1.684 57.834 56.048 0.169 0.000 1.322 387 H CB 0.153 29.972 29.762 0.095 0.000 1.388 387 H HN 0.253 nan 8.280 nan 0.000 0.538 388 S N 0.355 116.028 115.700 -0.044 0.000 2.400 388 S HA -0.157 4.312 4.470 -0.001 0.000 0.232 388 S C 1.763 176.277 174.600 -0.143 0.000 1.025 388 S CA 1.058 59.214 58.200 -0.074 0.000 0.993 388 S CB -0.127 63.103 63.200 0.051 0.000 0.808 388 S HN 0.429 nan 8.310 nan 0.000 0.478 389 Q N 0.758 120.461 119.800 -0.163 0.000 2.435 389 Q HA 0.066 4.406 4.340 -0.001 0.000 0.207 389 Q C 0.173 175.848 176.000 -0.542 0.000 0.956 389 Q CA 0.751 56.370 55.803 -0.307 0.000 0.917 389 Q CB -0.369 28.166 28.738 -0.339 0.000 0.997 389 Q HN 0.822 nan 8.270 nan 0.000 0.497 390 H N 0.300 119.240 119.070 -0.218 0.000 2.412 390 H HA 0.183 4.739 4.556 -0.001 0.000 0.239 390 H C -1.559 173.611 175.328 -0.264 0.000 1.388 390 H CA -1.655 54.287 56.048 -0.177 0.000 1.148 390 H CB 0.794 30.507 29.762 -0.082 0.000 1.637 390 H HN 0.048 nan 8.280 nan 0.000 0.542 391 P HA -0.156 nan 4.420 nan 0.000 0.216 391 P C 1.394 178.704 177.300 0.016 0.000 1.150 391 P CA 0.694 63.725 63.100 -0.114 0.000 0.843 391 P CB 0.472 32.137 31.700 -0.058 0.000 0.787 392 L N -0.427 120.817 121.223 0.035 0.000 2.610 392 L HA 0.053 4.392 4.340 -0.001 0.000 0.232 392 L C 1.091 178.020 176.870 0.099 0.000 1.149 392 L CA 0.918 55.795 54.840 0.063 0.000 0.872 392 L CB -1.316 40.767 42.059 0.040 0.000 0.992 392 L HN -0.107 nan 8.230 nan 0.000 0.447 393 D N 0.140 120.631 120.400 0.152 0.000 2.608 393 D HA -0.038 4.602 4.640 -0.001 0.000 0.224 393 D C 1.193 177.609 176.300 0.192 0.000 1.123 393 D CA 0.133 54.234 54.000 0.168 0.000 1.030 393 D CB 0.376 41.282 40.800 0.177 0.000 1.093 393 D HN 0.149 nan 8.370 nan 0.000 0.497 394 E N 1.669 121.938 120.200 0.115 0.000 2.118 394 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 394 E C 1.619 178.229 176.600 0.017 0.000 0.992 394 E CA 0.690 57.129 56.400 0.066 0.000 0.804 394 E CB 0.036 29.763 29.700 0.045 0.000 0.741 394 E HN 0.546 nan 8.360 nan 0.000 0.458 395 K N 1.010 121.420 120.400 0.017 0.000 2.063 395 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 395 K C 2.212 178.791 176.600 -0.034 0.000 1.048 395 K CA 1.476 57.758 56.287 -0.007 0.000 0.928 395 K CB -0.045 32.454 32.500 -0.002 0.000 0.713 395 K HN 0.054 nan 8.250 nan 0.000 0.442 396 Q N 0.435 120.221 119.800 -0.024 0.000 2.124 396 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 396 Q C 2.193 178.033 176.000 -0.266 0.000 0.977 396 Q CA 1.113 56.868 55.803 -0.080 0.000 0.850 396 Q CB -0.027 28.729 28.738 0.029 0.000 0.901 396 Q HN 0.312 nan 8.270 nan 0.000 0.429 397 L N 0.352 121.374 121.223 -0.336 0.000 2.083 397 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 397 L C 2.109 178.865 176.870 -0.190 0.000 1.083 397 L CA 2.122 56.718 54.840 -0.406 0.000 0.752 397 L CB -0.618 41.331 42.059 -0.183 0.000 0.899 397 L HN 0.210 nan 8.230 nan 0.000 0.433 398 A N -0.644 122.110 122.820 -0.109 0.000 1.873 398 A HA -0.032 4.287 4.320 -0.001 0.000 0.215 398 A C 2.463 180.005 177.584 -0.070 0.000 1.186 398 A CA 1.570 53.566 52.037 -0.068 0.000 0.616 398 A CB -1.189 17.787 19.000 -0.040 0.000 0.823 398 A HN 0.542 nan 8.150 nan 0.000 0.442 399 A N -0.330 122.446 122.820 -0.074 0.000 1.892 399 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 399 A C 2.213 179.755 177.584 -0.070 0.000 1.188 399 A CA 1.716 53.716 52.037 -0.062 0.000 0.631 399 A CB -0.716 18.252 19.000 -0.054 0.000 0.822 399 A HN 0.474 nan 8.150 nan 0.000 0.447 400 L N -0.215 120.945 121.223 -0.105 0.000 2.046 400 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 400 L C 2.247 179.072 176.870 -0.075 0.000 1.077 400 L CA 1.465 56.246 54.840 -0.099 0.000 0.747 400 L CB -0.452 41.512 42.059 -0.157 0.000 0.896 400 L HN 0.376 nan 8.230 nan 0.000 0.432 401 N N -0.998 117.655 118.700 -0.078 0.000 2.205 401 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 401 N C 1.703 177.187 175.510 -0.043 0.000 1.015 401 N CA 1.806 54.825 53.050 -0.053 0.000 0.862 401 N CB -0.455 38.005 38.487 -0.045 0.000 0.986 401 N HN 0.368 nan 8.380 nan 0.000 0.429 402 T N 1.407 115.935 114.554 -0.043 0.000 2.732 402 T HA -0.135 4.214 4.350 -0.001 0.000 0.261 402 T C 1.796 176.475 174.700 -0.035 0.000 1.040 402 T CA 1.391 63.470 62.100 -0.035 0.000 1.145 402 T CB -0.262 68.587 68.868 -0.032 0.000 0.866 402 T HN 0.561 nan 8.240 nan 0.000 0.427 403 E N 1.198 121.375 120.200 -0.038 0.000 2.130 403 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 403 E C 2.095 178.670 176.600 -0.042 0.000 0.998 403 E CA 1.237 57.615 56.400 -0.037 0.000 0.806 403 E CB -0.608 29.070 29.700 -0.036 0.000 0.738 403 E HN 0.482 nan 8.360 nan 0.000 0.459 404 I N 1.739 122.283 120.570 -0.044 0.000 2.193 404 I HA -0.208 3.961 4.170 -0.001 0.000 0.240 404 I C 2.032 178.119 176.117 -0.050 0.000 1.084 404 I CA 1.300 62.571 61.300 -0.049 0.000 1.365 404 I CB -0.260 37.713 38.000 -0.044 0.000 1.064 404 I HN 0.037 nan 8.210 nan 0.000 0.410 405 D N 1.012 121.387 120.400 -0.042 0.000 2.158 405 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 405 D C 1.568 177.846 176.300 -0.037 0.000 0.995 405 D CA 1.248 55.225 54.000 -0.038 0.000 0.846 405 D CB -0.500 40.282 40.800 -0.030 0.000 0.941 405 D HN 0.291 nan 8.370 nan 0.000 0.456 406 N N -0.104 118.575 118.700 -0.034 0.000 2.521 406 N HA 0.038 4.777 4.740 -0.001 0.000 0.188 406 N C 1.511 176.999 175.510 -0.036 0.000 1.146 406 N CA 0.161 53.193 53.050 -0.031 0.000 0.893 406 N CB 0.335 38.806 38.487 -0.026 0.000 0.975 406 N HN 0.358 nan 8.380 nan 0.000 0.451 407 I N -0.903 119.639 120.570 -0.047 0.000 3.443 407 I HA -0.047 4.123 4.170 -0.001 0.000 0.277 407 I C 1.824 177.903 176.117 -0.065 0.000 1.169 407 I CA 0.178 61.444 61.300 -0.057 0.000 1.419 407 I CB 0.109 38.067 38.000 -0.071 0.000 1.331 407 I HN -0.091 nan 8.210 nan 0.000 0.458 408 V N -1.158 118.710 119.914 -0.077 0.000 2.759 408 V HA -0.158 3.962 4.120 -0.001 0.000 0.256 408 V C 2.370 178.413 176.094 -0.084 0.000 1.080 408 V CA 2.097 64.335 62.300 -0.104 0.000 1.101 408 V CB -1.764 29.982 31.823 -0.129 0.000 0.698 408 V HN 0.562 nan 8.190 nan 0.000 0.477 409 T N -0.865 113.656 114.554 -0.056 0.000 2.904 409 T HA 0.134 4.484 4.350 -0.001 0.000 0.267 409 T C 0.919 175.603 174.700 -0.026 0.000 1.059 409 T CA 0.297 62.375 62.100 -0.038 0.000 1.137 409 T CB -0.763 68.088 68.868 -0.027 0.000 0.879 409 T HN 0.459 nan 8.240 nan 0.000 0.467 410 L N 2.861 124.069 121.223 -0.026 0.000 2.543 410 L HA 0.101 4.440 4.340 -0.001 0.000 0.285 410 L C -0.803 176.066 176.870 -0.001 0.000 1.236 410 L CA -1.277 53.557 54.840 -0.011 0.000 0.871 410 L CB 0.210 42.264 42.059 -0.009 0.000 1.121 410 L HN 0.107 nan 8.230 nan 0.000 0.501 411 P HA -0.133 nan 4.420 nan 0.000 0.217 411 P C 0.892 178.207 177.300 0.025 0.000 1.154 411 P CA 0.940 64.048 63.100 0.015 0.000 0.841 411 P CB -0.021 31.687 31.700 0.013 0.000 0.790 412 E N 0.463 120.680 120.200 0.029 0.000 2.501 412 E HA -0.110 4.240 4.350 -0.001 0.000 0.203 412 E C 1.358 177.995 176.600 0.061 0.000 1.072 412 E CA 0.768 57.193 56.400 0.043 0.000 0.885 412 E CB -0.715 29.014 29.700 0.048 0.000 0.813 412 E HN 0.367 nan 8.360 nan 0.000 0.556 413 L N -0.136 121.118 121.223 0.052 0.000 3.086 413 L HA 0.219 4.559 4.340 -0.001 0.000 0.274 413 L C 0.112 177.016 176.870 0.057 0.000 1.184 413 L CA -0.538 54.342 54.840 0.067 0.000 1.002 413 L CB 0.097 42.179 42.059 0.039 0.000 1.383 413 L HN -0.099 nan 8.230 nan 0.000 0.582 414 N N 1.629 120.358 118.700 0.047 0.000 2.356 414 N HA -0.118 4.622 4.740 -0.001 0.000 0.252 414 N C 0.635 176.203 175.510 0.097 0.000 1.241 414 N CA 0.545 53.632 53.050 0.061 0.000 0.861 414 N CB 0.090 38.607 38.487 0.050 0.000 1.075 414 N HN 0.126 nan 8.380 nan 0.000 0.461 415 N N 0.273 119.063 118.700 0.149 0.000 2.878 415 N HA -0.177 4.562 4.740 -0.001 0.000 0.247 415 N C -1.389 174.224 175.510 0.172 0.000 1.021 415 N CA 0.610 53.758 53.050 0.163 0.000 0.873 415 N CB -0.988 37.562 38.487 0.104 0.000 1.128 415 N HN 0.414 nan 8.380 nan 0.000 0.571 416 L N -0.032 121.303 121.223 0.186 0.000 2.334 416 L HA 0.293 4.633 4.340 -0.001 0.000 0.277 416 L C 1.693 178.712 176.870 0.249 0.000 1.075 416 L CA -0.121 54.834 54.840 0.192 0.000 0.804 416 L CB 1.387 43.565 42.059 0.197 0.000 1.174 416 L HN 0.064 nan 8.230 nan 0.000 0.438 417 S N 2.314 118.136 115.700 0.203 0.000 2.380 417 S HA -0.234 4.235 4.470 -0.001 0.000 0.229 417 S C 1.786 176.485 174.600 0.165 0.000 1.043 417 S CA 1.828 60.141 58.200 0.189 0.000 1.038 417 S CB -0.249 62.995 63.200 0.074 0.000 0.872 417 S HN 0.609 nan 8.310 nan 0.000 0.456 418 I N 1.389 122.049 120.570 0.151 0.000 2.248 418 I HA -0.155 4.014 4.170 -0.001 0.000 0.248 418 I C 1.914 178.008 176.117 -0.038 0.000 1.107 418 I CA 1.483 62.812 61.300 0.048 0.000 1.373 418 I CB -0.321 37.675 38.000 -0.008 0.000 1.055 418 I HN 0.423 nan 8.210 nan 0.000 0.418 419 I N -0.938 119.590 120.570 -0.070 0.000 2.439 419 I HA -0.290 3.879 4.170 -0.001 0.000 0.251 419 I C 1.625 177.498 176.117 -0.406 0.000 1.139 419 I CA 1.143 62.289 61.300 -0.256 0.000 1.438 419 I CB -0.186 37.624 38.000 -0.316 0.000 1.085 419 I HN 0.232 nan 8.210 nan 0.000 0.427 420 Y N 0.145 120.422 120.300 -0.039 0.000 2.517 420 Y HA -0.047 4.503 4.550 -0.001 0.000 0.281 420 Y C 2.487 178.345 175.900 -0.071 0.000 1.125 420 Y CA 0.395 58.461 58.100 -0.057 0.000 1.283 420 Y CB -0.232 38.183 38.460 -0.074 0.000 1.042 420 Y HN 0.161 nan 8.280 nan 0.000 0.547 421 Q N 0.097 119.914 119.800 0.028 0.000 2.062 421 Q HA -0.096 4.244 4.340 -0.001 0.000 0.196 421 Q C 2.161 178.144 176.000 -0.029 0.000 0.967 421 Q CA 1.421 57.211 55.803 -0.023 0.000 0.832 421 Q CB -0.155 28.551 28.738 -0.054 0.000 0.899 421 Q HN 0.486 nan 8.270 nan 0.000 0.442 422 I N 1.217 121.757 120.570 -0.050 0.000 2.118 422 I HA -0.362 3.808 4.170 -0.001 0.000 0.241 422 I C 2.237 178.333 176.117 -0.035 0.000 1.070 422 I CA 1.482 62.754 61.300 -0.047 0.000 1.327 422 I CB -0.288 37.665 38.000 -0.078 0.000 1.034 422 I HN 0.157 nan 8.210 nan 0.000 0.405 423 K N 0.698 121.064 120.400 -0.057 0.000 2.057 423 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 423 K C 2.280 178.884 176.600 0.006 0.000 1.049 423 K CA 1.490 57.757 56.287 -0.033 0.000 0.931 423 K CB -0.299 32.170 32.500 -0.051 0.000 0.714 423 K HN 0.342 nan 8.250 nan 0.000 0.440 424 A N 1.198 124.026 122.820 0.013 0.000 1.902 424 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 424 A C 2.405 180.009 177.584 0.033 0.000 1.181 424 A CA 1.451 53.498 52.037 0.017 0.000 0.623 424 A CB -0.583 18.411 19.000 -0.010 0.000 0.818 424 A HN 0.071 nan 8.150 nan 0.000 0.443 425 V N -0.660 119.275 119.914 0.034 0.000 2.379 425 V HA -0.156 3.963 4.120 -0.001 0.000 0.245 425 V C 2.772 178.912 176.094 0.077 0.000 1.044 425 V CA 2.088 64.427 62.300 0.065 0.000 1.036 425 V CB -0.628 31.237 31.823 0.070 0.000 0.664 425 V HN 0.660 nan 8.190 nan 0.000 0.453 426 S N 0.282 116.015 115.700 0.055 0.000 2.370 426 S HA -0.208 4.261 4.470 -0.001 0.000 0.226 426 S C 2.119 176.753 174.600 0.057 0.000 1.033 426 S CA 1.804 60.037 58.200 0.055 0.000 1.011 426 S CB -0.318 62.897 63.200 0.024 0.000 0.852 426 S HN 0.603 nan 8.310 nan 0.000 0.457 427 A N 1.772 124.621 122.820 0.048 0.000 1.930 427 A HA 0.099 4.419 4.320 -0.001 0.000 0.217 427 A C 2.219 179.842 177.584 0.066 0.000 1.175 427 A CA 1.230 53.297 52.037 0.050 0.000 0.627 427 A CB -0.774 18.251 19.000 0.043 0.000 0.815 427 A HN 0.549 nan 8.150 nan 0.000 0.443 428 L N 0.285 121.557 121.223 0.082 0.000 1.955 428 L HA -0.149 4.190 4.340 -0.001 0.000 0.213 428 L C 2.493 179.432 176.870 0.114 0.000 1.072 428 L CA 2.248 57.154 54.840 0.111 0.000 0.755 428 L CB -1.009 41.135 42.059 0.142 0.000 0.888 428 L HN 0.268 nan 8.230 nan 0.000 0.432 429 V N 0.511 120.499 119.914 0.123 0.000 2.363 429 V HA -0.354 3.765 4.120 -0.001 0.000 0.254 429 V C 2.343 178.493 176.094 0.093 0.000 1.074 429 V CA 2.155 64.526 62.300 0.118 0.000 1.069 429 V CB -0.701 31.208 31.823 0.143 0.000 0.659 429 V HN 0.477 nan 8.190 nan 0.000 0.455 430 K N -0.464 119.984 120.400 0.080 0.000 2.444 430 K HA 0.274 4.594 4.320 -0.001 0.000 0.193 430 K C 1.431 178.058 176.600 0.045 0.000 1.024 430 K CA 0.624 56.947 56.287 0.060 0.000 1.077 430 K CB 0.197 32.727 32.500 0.051 0.000 0.833 430 K HN 0.578 nan 8.250 nan 0.000 0.517 431 G N 2.180 111.007 108.800 0.046 0.000 2.148 431 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.254 431 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.254 431 G C -0.128 174.790 174.900 0.031 0.000 0.981 431 G CA 0.082 45.201 45.100 0.031 0.000 0.670 431 G HN 0.299 nan 8.290 nan 0.000 0.528 432 K N 0.914 121.337 120.400 0.038 0.000 2.187 432 K HA 0.361 4.681 4.320 -0.001 0.000 0.242 432 K C 1.511 178.137 176.600 0.043 0.000 1.179 432 K CA 0.194 56.502 56.287 0.035 0.000 1.097 432 K CB 0.254 32.774 32.500 0.034 0.000 1.634 432 K HN 0.152 nan 8.250 nan 0.000 0.335 433 T N 1.274 115.851 114.554 0.038 0.000 2.881 433 T HA -0.121 4.229 4.350 -0.001 0.000 0.270 433 T C 1.059 175.790 174.700 0.053 0.000 1.068 433 T CA 1.352 63.478 62.100 0.043 0.000 1.131 433 T CB 0.034 68.915 68.868 0.023 0.000 0.871 433 T HN 0.423 nan 8.240 nan 0.000 0.479 434 D N 0.776 121.202 120.400 0.043 0.000 2.183 434 D HA 0.007 4.646 4.640 -0.001 0.000 0.205 434 D C 2.129 178.486 176.300 0.094 0.000 0.962 434 D CA 0.703 54.739 54.000 0.059 0.000 0.849 434 D CB -0.109 40.708 40.800 0.027 0.000 0.978 434 D HN 0.494 nan 8.370 nan 0.000 0.488 435 E N 0.682 120.922 120.200 0.066 0.000 2.153 435 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 435 E C 1.961 178.600 176.600 0.064 0.000 0.988 435 E CA 0.656 57.093 56.400 0.061 0.000 0.811 435 E CB 0.055 29.782 29.700 0.045 0.000 0.746 435 E HN -0.008 nan 8.360 nan 0.000 0.466 436 S N -0.204 115.538 115.700 0.069 0.000 2.357 436 S HA -0.169 4.300 4.470 -0.001 0.000 0.221 436 S C 1.840 176.465 174.600 0.043 0.000 1.031 436 S CA 0.795 59.028 58.200 0.056 0.000 0.982 436 S CB -0.264 62.975 63.200 0.064 0.000 0.853 436 S HN 0.379 nan 8.310 nan 0.000 0.458 437 Y N 2.010 122.265 120.300 -0.075 0.000 2.128 437 Y HA -0.174 4.376 4.550 -0.001 0.000 0.284 437 Y C 2.602 178.438 175.900 -0.106 0.000 1.154 437 Y CA 2.474 60.496 58.100 -0.130 0.000 1.149 437 Y CB -0.611 37.775 38.460 -0.124 0.000 0.976 437 Y HN 0.356 nan 8.280 nan 0.000 0.505 438 Q N -0.322 119.481 119.800 0.005 0.000 2.079 438 Q HA -0.167 4.173 4.340 -0.001 0.000 0.200 438 Q C 2.339 178.280 176.000 -0.098 0.000 0.974 438 Q CA 1.354 57.117 55.803 -0.067 0.000 0.840 438 Q CB -0.314 28.445 28.738 0.035 0.000 0.898 438 Q HN 0.583 nan 8.270 nan 0.000 0.430 439 A N 0.751 123.563 122.820 -0.014 0.000 1.877 439 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 439 A C 1.950 179.509 177.584 -0.042 0.000 1.186 439 A CA 1.387 53.466 52.037 0.071 0.000 0.620 439 A CB -0.639 18.427 19.000 0.111 0.000 0.822 439 A HN 0.496 nan 8.150 nan 0.000 0.443 440 I N 0.508 120.994 120.570 -0.139 0.000 2.315 440 I HA -0.170 3.999 4.170 -0.001 0.000 0.248 440 I C 1.775 177.696 176.117 -0.326 0.000 1.117 440 I CA 1.293 62.465 61.300 -0.213 0.000 1.404 440 I CB -0.479 37.380 38.000 -0.234 0.000 1.071 440 I HN 0.264 nan 8.210 nan 0.000 0.419 441 N N -0.240 118.208 118.700 -0.420 0.000 2.244 441 N HA -0.122 4.618 4.740 -0.001 0.000 0.183 441 N C 1.683 176.985 175.510 -0.347 0.000 1.016 441 N CA 1.801 54.595 53.050 -0.427 0.000 0.866 441 N CB -0.257 37.924 38.487 -0.510 0.000 0.980 441 N HN 0.390 nan 8.380 nan 0.000 0.430 442 T N -0.038 114.296 114.554 -0.366 0.000 2.821 442 T HA -0.050 4.299 4.350 -0.001 0.000 0.267 442 T C 1.910 176.320 174.700 -0.484 0.000 1.046 442 T CA 1.239 63.046 62.100 -0.490 0.000 1.139 442 T CB -0.459 67.939 68.868 -0.783 0.000 0.871 442 T HN 0.343 nan 8.240 nan 0.000 0.454 443 G N 1.319 109.919 108.800 -0.332 0.000 2.402 443 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.216 443 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.216 443 G C 1.524 176.303 174.900 -0.201 0.000 1.162 443 G CA 0.392 45.394 45.100 -0.164 0.000 0.777 443 G HN 0.464 nan 8.290 nan 0.000 0.539 444 I N 1.185 121.592 120.570 -0.272 0.000 2.127 444 I HA -0.184 3.985 4.170 -0.001 0.000 0.241 444 I C 2.331 178.324 176.117 -0.207 0.000 1.075 444 I CA 1.379 62.507 61.300 -0.286 0.000 1.334 444 I CB -0.248 37.500 38.000 -0.421 0.000 1.040 444 I HN 0.065 nan 8.210 nan 0.000 0.405 445 D N 0.736 121.011 120.400 -0.208 0.000 2.220 445 D HA -0.203 4.436 4.640 -0.001 0.000 0.198 445 D C 2.103 178.303 176.300 -0.167 0.000 1.001 445 D CA 1.528 55.426 54.000 -0.170 0.000 0.875 445 D CB -0.244 40.449 40.800 -0.179 0.000 0.921 445 D HN 0.379 nan 8.370 nan 0.000 0.454 446 L N -0.770 120.352 121.223 -0.168 0.000 2.513 446 L HA 0.194 4.534 4.340 -0.001 0.000 0.222 446 L C 0.838 177.613 176.870 -0.158 0.000 1.096 446 L CA 0.140 54.906 54.840 -0.124 0.000 0.857 446 L CB 0.411 42.438 42.059 -0.053 0.000 1.026 446 L HN -0.112 nan 8.230 nan 0.000 0.469 447 E N 0.910 121.011 120.200 -0.164 0.000 2.367 447 E HA 0.145 4.495 4.350 -0.001 0.000 0.292 447 E C -1.116 175.402 176.600 -0.136 0.000 0.900 447 E CA -0.219 56.086 56.400 -0.159 0.000 0.807 447 E CB 1.430 31.080 29.700 -0.083 0.000 1.337 447 E HN -0.028 nan 8.360 nan 0.000 0.394 448 M N 4.749 124.275 119.600 -0.124 0.000 2.725 448 M HA 0.192 4.672 4.480 -0.001 0.000 0.322 448 M C -0.977 175.339 176.300 0.027 0.000 1.393 448 M CA 0.018 55.314 55.300 -0.007 0.000 1.452 448 M CB -0.215 32.385 32.600 -0.001 0.000 1.242 448 M HN 0.467 nan 8.290 nan 0.000 0.487 449 S N 3.133 118.844 115.700 0.018 0.000 2.600 449 S HA 0.422 4.891 4.470 -0.001 0.000 0.300 449 S C 0.849 175.453 174.600 0.007 0.000 1.087 449 S CA -1.054 57.125 58.200 -0.036 0.000 0.965 449 S CB 0.821 63.898 63.200 -0.204 0.000 1.089 449 S HN 0.849 nan 8.310 nan 0.000 0.496 450 W N 1.553 122.869 121.300 0.027 0.000 2.338 450 W HA -0.147 4.513 4.660 -0.001 0.000 0.304 450 W C 1.200 177.729 176.519 0.018 0.000 1.212 450 W CA 0.971 58.333 57.345 0.029 0.000 1.264 450 W CB -1.132 28.299 29.460 -0.048 0.000 1.142 450 W HN 0.636 nan 8.180 nan 0.000 0.512 451 L N 2.773 123.128 121.223 -1.447 0.000 2.056 451 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 451 L C 2.254 178.762 176.870 -0.604 0.000 1.078 451 L CA 2.263 56.209 54.840 -1.490 0.000 0.749 451 L CB -1.212 39.701 42.059 -1.910 0.000 0.901 451 L HN -0.175 nan 8.230 nan 0.000 0.433 452 N N -1.139 117.293 118.700 -0.447 0.000 2.149 452 N HA -0.233 4.507 4.740 -0.001 0.000 0.188 452 N C 1.779 177.095 175.510 -0.323 0.000 1.019 452 N CA 1.721 54.570 53.050 -0.336 0.000 0.857 452 N CB -0.484 37.804 38.487 -0.331 0.000 0.997 452 N HN 0.461 nan 8.380 nan 0.000 0.426 453 Y N 0.627 120.857 120.300 -0.116 0.000 2.263 453 Y HA -0.048 4.502 4.550 -0.001 0.000 0.292 453 Y C 2.373 178.304 175.900 0.052 0.000 1.130 453 Y CA 0.491 58.580 58.100 -0.019 0.000 1.179 453 Y CB -0.437 38.047 38.460 0.040 0.000 0.998 453 Y HN -0.179 nan 8.280 nan 0.000 0.532 454 V N 0.262 120.323 119.914 0.244 0.000 2.282 454 V HA -0.346 3.773 4.120 -0.001 0.000 0.249 454 V C 2.244 178.457 176.094 0.199 0.000 1.057 454 V CA 1.936 64.445 62.300 0.348 0.000 1.032 454 V CB -0.843 31.183 31.823 0.339 0.000 0.645 454 V HN 0.390 nan 8.190 nan 0.000 0.447 455 L N -1.012 120.220 121.223 0.014 0.000 2.056 455 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 455 L C 2.453 179.285 176.870 -0.063 0.000 1.078 455 L CA 1.084 55.910 54.840 -0.023 0.000 0.749 455 L CB -0.613 41.392 42.059 -0.090 0.000 0.901 455 L HN 0.338 nan 8.230 nan 0.000 0.433 456 L N 0.538 121.672 121.223 -0.148 0.000 2.042 456 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 456 L C 2.386 179.166 176.870 -0.149 0.000 1.076 456 L CA 2.175 56.879 54.840 -0.227 0.000 0.749 456 L CB -1.179 40.700 42.059 -0.300 0.000 0.893 456 L HN 0.148 nan 8.230 nan 0.000 0.432 457 G N -0.601 108.125 108.800 -0.123 0.000 2.469 457 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.219 457 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.219 457 G C 1.636 176.440 174.900 -0.161 0.000 1.150 457 G CA 0.811 45.650 45.100 -0.435 0.000 0.763 457 G HN 0.328 nan 8.290 nan 0.000 0.561 458 K N 0.240 120.670 120.400 0.050 0.000 2.057 458 K HA 0.017 4.337 4.320 -0.001 0.000 0.206 458 K C 2.645 179.420 176.600 0.292 0.000 1.050 458 K CA 0.799 57.200 56.287 0.190 0.000 0.935 458 K CB -0.811 31.683 32.500 -0.011 0.000 0.715 458 K HN 0.296 nan 8.250 nan 0.000 0.439 459 V N 0.821 120.805 119.914 0.117 0.000 2.407 459 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 459 V C 2.162 178.312 176.094 0.094 0.000 1.055 459 V CA 1.539 63.888 62.300 0.082 0.000 1.049 459 V CB -0.681 31.127 31.823 -0.025 0.000 0.662 459 V HN 0.123 nan 8.190 nan 0.000 0.455 460 Y N 0.832 121.194 120.300 0.104 0.000 2.181 460 Y HA -0.175 4.375 4.550 -0.001 0.000 0.288 460 Y C 2.612 178.557 175.900 0.076 0.000 1.146 460 Y CA 1.207 59.342 58.100 0.059 0.000 1.164 460 Y CB -0.556 37.906 38.460 0.003 0.000 0.982 460 Y HN 0.354 nan 8.280 nan 0.000 0.515 461 E N -0.476 119.916 120.200 0.319 0.000 2.058 461 E HA -0.293 4.057 4.350 -0.001 0.000 0.194 461 E C 2.283 179.000 176.600 0.194 0.000 0.997 461 E CA 1.547 58.127 56.400 0.300 0.000 0.801 461 E CB -0.362 29.637 29.700 0.499 0.000 0.746 461 E HN 0.464 nan 8.360 nan 0.000 0.450 462 M N 0.992 120.706 119.600 0.190 0.000 2.108 462 M HA -0.196 4.284 4.480 -0.001 0.000 0.261 462 M C 1.757 178.087 176.300 0.051 0.000 1.066 462 M CA 1.603 56.935 55.300 0.053 0.000 1.107 462 M CB 0.065 32.709 32.600 0.074 0.000 1.356 462 M HN -0.157 nan 8.290 nan 0.000 0.406 463 K N -0.017 120.436 120.400 0.088 0.000 2.585 463 K HA -0.008 4.311 4.320 -0.001 0.000 0.194 463 K C 0.885 177.522 176.600 0.060 0.000 1.037 463 K CA 0.649 56.973 56.287 0.062 0.000 0.964 463 K CB -0.362 32.182 32.500 0.075 0.000 0.787 463 K HN 0.730 nan 8.250 nan 0.000 0.488 464 G N 1.458 110.303 108.800 0.074 0.000 2.147 464 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.244 464 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.244 464 G C 0.010 174.943 174.900 0.056 0.000 1.005 464 G CA 0.122 45.259 45.100 0.063 0.000 0.713 464 G HN 0.245 nan 8.290 nan 0.000 0.515 465 M N 0.687 120.329 119.600 0.070 0.000 2.325 465 M HA 0.338 4.817 4.480 -0.001 0.000 0.305 465 M C 0.899 177.181 176.300 -0.029 0.000 1.047 465 M CA -0.667 54.630 55.300 -0.005 0.000 0.981 465 M CB 0.833 33.408 32.600 -0.042 0.000 1.307 465 M HN 0.012 nan 8.290 nan 0.000 0.418 466 N N 0.945 119.639 118.700 -0.011 0.000 2.331 466 N HA -0.028 4.711 4.740 -0.001 0.000 0.180 466 N C 1.380 176.852 175.510 -0.063 0.000 1.019 466 N CA 1.115 54.161 53.050 -0.007 0.000 0.881 466 N CB 0.111 38.587 38.487 -0.017 0.000 0.972 466 N HN 0.482 nan 8.380 nan 0.000 0.435 467 R N 0.544 120.980 120.500 -0.107 0.000 2.075 467 R HA 0.041 4.381 4.340 -0.001 0.000 0.226 467 R C 1.785 177.984 176.300 -0.170 0.000 1.114 467 R CA 0.778 56.809 56.100 -0.115 0.000 0.972 467 R CB 0.008 30.244 30.300 -0.106 0.000 0.869 467 R HN 0.126 nan 8.270 nan 0.000 0.437 468 E N 0.547 120.566 120.200 -0.301 0.000 2.110 468 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 468 E C 1.853 178.209 176.600 -0.406 0.000 0.988 468 E CA 1.420 57.489 56.400 -0.550 0.000 0.804 468 E CB -0.122 28.839 29.700 -1.232 0.000 0.745 468 E HN 0.362 nan 8.360 nan 0.000 0.458 469 A N 0.972 123.653 122.820 -0.231 0.000 1.858 469 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 469 A C 2.400 179.850 177.584 -0.224 0.000 1.190 469 A CA 1.963 53.901 52.037 -0.165 0.000 0.617 469 A CB -1.031 17.942 19.000 -0.044 0.000 0.827 469 A HN 0.309 nan 8.150 nan 0.000 0.443 470 A N -0.223 122.592 122.820 -0.008 0.000 1.917 470 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 470 A C 1.821 179.456 177.584 0.085 0.000 1.182 470 A CA 2.373 54.486 52.037 0.126 0.000 0.633 470 A CB -0.920 18.118 19.000 0.063 0.000 0.819 470 A HN 0.569 nan 8.150 nan 0.000 0.448 471 D N -0.630 119.766 120.400 -0.007 0.000 2.092 471 D HA -0.065 4.574 4.640 -0.001 0.000 0.193 471 D C 2.185 178.517 176.300 0.053 0.000 0.994 471 D CA 1.802 55.797 54.000 -0.008 0.000 0.828 471 D CB -0.184 40.585 40.800 -0.051 0.000 0.963 471 D HN 0.392 nan 8.370 nan 0.000 0.450 472 A N -0.490 122.383 122.820 0.089 0.000 1.883 472 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 472 A C 2.031 179.762 177.584 0.246 0.000 1.186 472 A CA 1.423 53.594 52.037 0.223 0.000 0.624 472 A CB -1.246 17.869 19.000 0.192 0.000 0.822 472 A HN 0.356 nan 8.150 nan 0.000 0.444 473 Y N -0.888 119.534 120.300 0.204 0.000 2.165 473 Y HA -0.148 4.401 4.550 -0.001 0.000 0.286 473 Y C 2.227 178.230 175.900 0.170 0.000 1.155 473 Y CA 1.131 59.345 58.100 0.189 0.000 1.164 473 Y CB -0.930 37.621 38.460 0.152 0.000 0.978 473 Y HN 0.320 nan 8.280 nan 0.000 0.513 474 L N -0.614 120.772 121.223 0.271 0.000 2.217 474 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 474 L C 2.063 179.009 176.870 0.128 0.000 1.107 474 L CA 1.806 56.752 54.840 0.177 0.000 0.783 474 L CB -0.955 41.142 42.059 0.064 0.000 0.919 474 L HN 0.152 nan 8.230 nan 0.000 0.442 475 T N -0.119 114.460 114.554 0.041 0.000 2.674 475 T HA -0.177 4.172 4.350 -0.001 0.000 0.265 475 T C 1.966 176.635 174.700 -0.053 0.000 1.039 475 T CA 1.425 63.447 62.100 -0.131 0.000 1.150 475 T CB -0.668 67.907 68.868 -0.488 0.000 0.864 475 T HN 0.492 nan 8.240 nan 0.000 0.427 476 A N 1.072 123.973 122.820 0.135 0.000 1.927 476 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 476 A C 2.053 179.786 177.584 0.249 0.000 1.185 476 A CA 1.792 54.003 52.037 0.290 0.000 0.639 476 A CB -1.125 18.152 19.000 0.462 0.000 0.820 476 A HN 0.493 nan 8.150 nan 0.000 0.451 477 F N 0.851 120.862 119.950 0.101 0.000 2.234 477 F HA -0.107 4.419 4.527 -0.001 0.000 0.299 477 F C 2.213 177.986 175.800 -0.046 0.000 1.087 477 F CA 1.640 59.654 58.000 0.025 0.000 1.340 477 F CB -0.141 38.880 39.000 0.034 0.000 1.031 477 F HN 0.245 nan 8.300 nan 0.000 0.500 478 N N 0.521 119.277 118.700 0.093 0.000 2.142 478 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 478 N C 2.006 177.545 175.510 0.048 0.000 1.023 478 N CA 1.431 54.517 53.050 0.059 0.000 0.852 478 N CB -0.281 38.261 38.487 0.090 0.000 0.998 478 N HN 0.336 nan 8.380 nan 0.000 0.424 479 L N -0.101 121.111 121.223 -0.018 0.000 2.083 479 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 479 L C 1.257 178.096 176.870 -0.052 0.000 1.083 479 L CA 0.996 55.819 54.840 -0.029 0.000 0.752 479 L CB -0.024 42.059 42.059 0.040 0.000 0.899 479 L HN 0.021 nan 8.230 nan 0.000 0.433 480 R N -0.129 120.285 120.500 -0.145 0.000 2.928 480 R HA 0.233 4.573 4.340 -0.001 0.000 0.248 480 R C -2.673 173.300 176.300 -0.546 0.000 1.796 480 R CA -1.445 54.475 56.100 -0.300 0.000 1.477 480 R CB 1.222 31.299 30.300 -0.373 0.000 1.484 480 R HN -0.125 nan 8.270 nan 0.000 0.623 481 P HA 0.381 nan 4.420 nan 0.000 0.274 481 P C 0.001 176.784 177.300 -0.861 0.000 1.231 481 P CA 0.425 62.648 63.100 -1.461 0.000 0.790 481 P CB 1.647 32.210 31.700 -1.896 0.000 0.951 482 G N 0.152 108.592 108.800 -0.599 0.000 2.331 482 G HA2 0.152 4.111 3.960 -0.001 0.000 0.402 482 G HA3 0.152 4.111 3.960 -0.001 0.000 0.402 482 G C 0.593 175.569 174.900 0.127 0.000 1.275 482 G CA -0.065 45.079 45.100 0.072 0.000 1.003 482 G HN 0.413 nan 8.290 nan 0.000 0.500 483 A N -0.443 122.446 122.820 0.116 0.000 1.933 483 A HA -0.004 4.316 4.320 -0.001 0.000 0.218 483 A C 2.170 179.812 177.584 0.098 0.000 1.175 483 A CA 2.489 54.601 52.037 0.126 0.000 0.628 483 A CB -0.582 18.472 19.000 0.090 0.000 0.814 483 A HN 0.679 nan 8.150 nan 0.000 0.444 484 N N -0.131 118.545 118.700 -0.040 0.000 2.084 484 N HA -0.100 4.639 4.740 -0.001 0.000 0.190 484 N C 1.711 177.257 175.510 0.061 0.000 1.030 484 N CA 1.992 55.006 53.050 -0.060 0.000 0.849 484 N CB -0.983 37.307 38.487 -0.328 0.000 1.012 484 N HN 0.451 nan 8.380 nan 0.000 0.423 485 T N 1.843 116.312 114.554 -0.141 0.000 2.777 485 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 485 T C 1.974 176.842 174.700 0.280 0.000 1.040 485 T CA 0.345 62.430 62.100 -0.025 0.000 1.141 485 T CB -0.320 68.469 68.868 -0.132 0.000 0.868 485 T HN 0.031 nan 8.240 nan 0.000 0.444 486 L N 0.485 121.881 121.223 0.288 0.000 2.013 486 L HA -0.103 4.237 4.340 -0.001 0.000 0.212 486 L C 2.102 179.076 176.870 0.172 0.000 1.073 486 L CA 1.782 56.776 54.840 0.257 0.000 0.753 486 L CB -0.893 41.331 42.059 0.275 0.000 0.890 486 L HN 0.332 nan 8.230 nan 0.000 0.432 487 Y N -1.599 118.768 120.300 0.112 0.000 2.165 487 Y HA -0.319 4.230 4.550 -0.001 0.000 0.286 487 Y C 2.089 178.017 175.900 0.047 0.000 1.155 487 Y CA 2.079 60.205 58.100 0.043 0.000 1.164 487 Y CB -0.508 37.951 38.460 -0.001 0.000 0.978 487 Y HN 0.246 nan 8.280 nan 0.000 0.513 488 W N 0.052 121.454 121.300 0.169 0.000 2.402 488 W HA -0.132 4.528 4.660 -0.001 0.000 0.286 488 W C 2.213 178.719 176.519 -0.022 0.000 1.221 488 W CA 1.462 58.897 57.345 0.151 0.000 1.257 488 W CB -0.319 29.389 29.460 0.413 0.000 1.120 488 W HN 0.052 nan 8.180 nan 0.000 0.551 489 I N -0.045 120.615 120.570 0.150 0.000 2.202 489 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 489 I C 2.027 177.957 176.117 -0.312 0.000 1.091 489 I CA 1.539 62.711 61.300 -0.213 0.000 1.368 489 I CB -0.451 37.364 38.000 -0.307 0.000 1.058 489 I HN -0.033 nan 8.210 nan 0.000 0.410 490 E N 0.353 120.408 120.200 -0.242 0.000 2.208 490 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 490 E C 1.186 177.603 176.600 -0.304 0.000 0.988 490 E CA 0.833 57.081 56.400 -0.253 0.000 0.828 490 E CB 0.127 29.690 29.700 -0.228 0.000 0.763 490 E HN 0.500 nan 8.360 nan 0.000 0.478 491 N N -0.631 117.802 118.700 -0.445 0.000 2.129 491 N HA 0.038 4.778 4.740 -0.001 0.000 0.222 491 N C 0.320 175.610 175.510 -0.367 0.000 1.303 491 N CA 0.149 52.909 53.050 -0.484 0.000 0.897 491 N CB 1.152 39.099 38.487 -0.900 0.000 1.093 491 N HN -0.047 nan 8.380 nan 0.000 0.501 492 G N 1.216 109.835 108.800 -0.300 0.000 2.354 492 G HA2 0.424 4.383 3.960 -0.001 0.000 0.266 492 G HA3 0.424 4.383 3.960 -0.001 0.000 0.266 492 G C 1.112 175.912 174.900 -0.166 0.000 1.242 492 G CA -0.077 44.904 45.100 -0.198 0.000 0.923 492 G HN 0.191 nan 8.290 nan 0.000 0.476 493 I N 0.168 120.677 120.570 -0.102 0.000 4.497 493 I HA -0.332 3.837 4.170 -0.001 0.000 0.059 493 I C 0.654 176.795 176.117 0.041 0.000 0.607 493 I CA 2.235 63.521 61.300 -0.024 0.000 0.958 493 I CB -1.657 36.345 38.000 0.003 0.000 0.864 493 I HN 0.682 nan 8.210 nan 0.000 0.166 494 F N 0.146 120.111 119.950 0.025 0.000 2.650 494 F HA 0.701 5.228 4.527 -0.001 0.000 0.320 494 F C -0.112 175.680 175.800 -0.014 0.000 1.091 494 F CA -1.110 56.890 58.000 0.000 0.000 0.962 494 F CB 0.542 39.556 39.000 0.024 0.000 1.363 494 F HN 0.004 nan 8.300 nan 0.000 0.482 495 Q N 1.492 121.442 119.800 0.251 0.000 2.314 495 Q HA 0.363 4.703 4.340 -0.001 0.000 0.258 495 Q C -1.258 174.877 176.000 0.224 0.000 0.954 495 Q CA 0.308 56.178 55.803 0.111 0.000 0.890 495 Q CB 1.262 30.033 28.738 0.055 0.000 1.210 495 Q HN 0.894 nan 8.270 nan 0.000 0.410 496 T N 2.839 117.443 114.554 0.084 0.000 2.812 496 T HA 0.172 4.521 4.350 -0.001 0.000 0.282 496 T C -0.559 174.178 174.700 0.063 0.000 0.990 496 T CA -0.419 61.759 62.100 0.131 0.000 0.960 496 T CB 1.282 70.172 68.868 0.038 0.000 0.948 496 T HN 0.537 nan 8.240 nan 0.000 0.438 497 S N 3.112 118.883 115.700 0.120 0.000 2.414 497 S HA 0.160 4.630 4.470 -0.001 0.000 0.290 497 S C 1.478 176.141 174.600 0.105 0.000 1.160 497 S CA -0.677 57.583 58.200 0.100 0.000 1.069 497 S CB -0.052 63.232 63.200 0.140 0.000 1.012 497 S HN 0.508 nan 8.310 nan 0.000 0.510 498 V N 8.145 128.080 119.914 0.035 0.000 2.343 498 V HA -0.044 4.076 4.120 -0.001 0.000 0.247 498 V C -0.758 175.366 176.094 0.049 0.000 1.051 498 V CA 1.541 63.850 62.300 0.016 0.000 1.036 498 V CB -1.279 30.522 31.823 -0.037 0.000 0.654 498 V HN 0.655 nan 8.190 nan 0.000 0.451 499 P HA -0.208 nan 4.420 nan 0.000 0.217 499 P C 1.357 178.732 177.300 0.125 0.000 1.148 499 P CA 1.697 64.841 63.100 0.073 0.000 0.828 499 P CB -0.051 31.690 31.700 0.069 0.000 0.783 500 Y N -1.037 119.284 120.300 0.034 0.000 2.389 500 Y HA 0.020 4.569 4.550 -0.001 0.000 0.292 500 Y C 1.901 177.841 175.900 0.067 0.000 1.117 500 Y CA 0.908 59.035 58.100 0.045 0.000 1.195 500 Y CB -0.362 38.124 38.460 0.043 0.000 1.076 500 Y HN -0.316 nan 8.280 nan 0.000 0.548 501 V N -0.840 119.109 119.914 0.058 0.000 2.599 501 V HA -0.019 4.101 4.120 -0.001 0.000 0.245 501 V C 0.402 176.517 176.094 0.036 0.000 1.046 501 V CA 1.101 63.408 62.300 0.011 0.000 1.065 501 V CB 0.414 32.369 31.823 0.220 0.000 0.703 501 V HN 0.127 nan 8.190 nan 0.000 0.464 502 V N 1.179 121.137 119.914 0.072 0.000 2.562 502 V HA 0.257 4.377 4.120 -0.001 0.000 0.274 502 V C -1.638 174.497 176.094 0.068 0.000 1.075 502 V CA -0.792 61.565 62.300 0.096 0.000 1.204 502 V CB 0.526 32.423 31.823 0.123 0.000 1.478 502 V HN 0.332 nan 8.190 nan 0.000 0.622 503 P HA -0.221 nan 4.420 nan 0.000 0.218 503 P C 1.546 178.873 177.300 0.045 0.000 1.148 503 P CA 1.349 64.472 63.100 0.038 0.000 0.822 503 P CB 0.274 31.992 31.700 0.029 0.000 0.784 504 Y N 0.910 121.206 120.300 -0.005 0.000 2.151 504 Y HA -0.216 4.334 4.550 -0.001 0.000 0.284 504 Y C 2.213 178.123 175.900 0.015 0.000 1.166 504 Y CA 1.340 59.443 58.100 0.006 0.000 1.163 504 Y CB -1.000 37.454 38.460 -0.011 0.000 0.974 504 Y HN -0.204 nan 8.280 nan 0.000 0.511 505 L N 0.690 121.909 121.223 -0.007 0.000 2.093 505 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 505 L C 2.000 178.780 176.870 -0.149 0.000 1.085 505 L CA 2.231 56.990 54.840 -0.135 0.000 0.755 505 L CB -1.174 40.808 42.059 -0.128 0.000 0.904 505 L HN 0.341 nan 8.230 nan 0.000 0.435 506 D N -0.368 119.975 120.400 -0.095 0.000 2.103 506 D HA -0.247 4.393 4.640 -0.001 0.000 0.190 506 D C 2.115 178.352 176.300 -0.105 0.000 0.997 506 D CA 1.748 55.701 54.000 -0.077 0.000 0.833 506 D CB 0.051 40.828 40.800 -0.038 0.000 0.961 506 D HN 0.280 nan 8.370 nan 0.000 0.447 507 K N -0.983 119.339 120.400 -0.130 0.000 2.097 507 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 507 K C 2.172 178.657 176.600 -0.191 0.000 1.049 507 K CA 0.904 57.103 56.287 -0.147 0.000 0.933 507 K CB -0.371 32.053 32.500 -0.127 0.000 0.717 507 K HN 0.199 nan 8.250 nan 0.000 0.442 508 F N 2.101 121.771 119.950 -0.467 0.000 2.069 508 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 508 F C 0.957 176.649 175.800 -0.180 0.000 1.113 508 F CA 1.143 58.908 58.000 -0.391 0.000 1.214 508 F CB -0.159 38.526 39.000 -0.524 0.000 0.978 508 F HN -0.176 nan 8.300 nan 0.000 0.474 509 L N 0.000 121.114 121.223 -0.182 0.000 2.949 509 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 509 L CA 0.000 54.734 54.840 -0.177 0.000 0.813 509 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 509 L HN 0.000 nan 8.230 nan 0.000 0.502