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 2oq1_1_A DATA FIRST_RESID 5 DATA SEQUENCE DPAAHLPFFY GSISRAEAEE HLKLAGXADG LFLLRQCLRS LGGYVLSLVH DATA SEQUENCE DVRFHHFPIE RQLNGTYAIA GGKAHCGPAE LCEFYSRDPD GLPCNLRKPC DATA SEQUENCE NRPSGLEPQP GVFDCLRDAX VRDYVRQTWK LEGEALEQAI ISQAPQVEKL DATA SEQUENCE IATTAHERXP WYHSSLTREE AERKLYSGAQ TDGKFLLRPR KEQGTYALSL DATA SEQUENCE IYGKTVYHYL ISQDKAGKYC IPEGTKFDTL WQLVEYLKLK ADGLIYCLKE DATA SEQUENCE ACPN 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.280 176.300 -0.033 0.000 2.045 5 D CA 0.000 54.012 54.000 0.021 0.000 0.868 5 D CB 0.000 40.817 40.800 0.029 0.000 0.688 6 P HA -0.003 nan 4.420 nan 0.000 0.222 6 P C 0.692 177.858 177.300 -0.224 0.000 1.142 6 P CA 0.902 63.987 63.100 -0.026 0.000 0.788 6 P CB 0.383 32.090 31.700 0.012 0.000 0.767 7 A N -1.108 121.394 122.820 -0.529 0.000 2.390 7 A HA 0.476 4.796 4.320 -0.001 0.000 0.232 7 A C 2.034 178.970 177.584 -1.080 0.000 1.233 7 A CA 0.558 51.984 52.037 -1.019 0.000 0.907 7 A CB -0.635 17.477 19.000 -1.479 0.000 0.967 7 A HN 0.117 nan 8.150 nan 0.000 0.512 8 A N 0.814 123.266 122.820 -0.613 0.000 1.986 8 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 8 A C 1.909 179.426 177.584 -0.111 0.000 1.171 8 A CA 1.724 53.643 52.037 -0.196 0.000 0.640 8 A CB -0.949 18.050 19.000 -0.002 0.000 0.811 8 A HN 0.851 nan 8.150 nan 0.000 0.451 9 H N -1.779 117.186 119.070 -0.175 0.000 2.548 9 H HA 0.187 4.742 4.556 -0.001 0.000 0.268 9 H C 0.100 175.314 175.328 -0.190 0.000 0.975 9 H CA -0.096 55.867 56.048 -0.141 0.000 1.195 9 H CB -0.553 29.137 29.762 -0.121 0.000 1.397 9 H HN 0.204 nan 8.280 nan 0.000 0.572 10 L N 4.378 125.206 121.223 -0.658 0.000 2.410 10 L HA 0.068 4.407 4.340 -0.001 0.000 0.273 10 L C -0.953 175.624 176.870 -0.488 0.000 1.144 10 L CA -1.472 52.952 54.840 -0.692 0.000 0.863 10 L CB 0.948 42.344 42.059 -1.105 0.000 1.140 10 L HN 0.131 nan 8.230 nan 0.000 0.463 11 P HA -0.157 nan 4.420 nan 0.000 0.222 11 P C 0.902 178.084 177.300 -0.196 0.000 1.147 11 P CA 1.275 64.259 63.100 -0.194 0.000 0.790 11 P CB 0.036 31.707 31.700 -0.048 0.000 0.780 12 F N -3.072 116.805 119.950 -0.122 0.000 2.641 12 F HA 0.436 4.962 4.527 -0.002 0.000 0.302 12 F C 0.308 176.124 175.800 0.027 0.000 1.098 12 F CA -1.525 56.410 58.000 -0.108 0.000 1.318 12 F CB -0.943 37.943 39.000 -0.191 0.000 1.035 12 F HN -0.300 nan 8.300 nan 0.000 0.551 13 F N 1.108 120.844 119.950 -0.357 0.000 2.405 13 F HA 0.379 4.906 4.527 -0.000 0.000 0.355 13 F C -0.291 175.390 175.800 -0.198 0.000 1.121 13 F CA -1.457 56.436 58.000 -0.179 0.000 1.112 13 F CB 0.645 39.459 39.000 -0.309 0.000 1.126 13 F HN -0.001 nan 8.300 nan 0.000 0.481 14 Y N 4.432 124.353 120.300 -0.632 0.000 2.457 14 Y HA 0.367 4.916 4.550 -0.001 0.000 0.263 14 Y C 1.460 176.957 175.900 -0.671 0.000 1.164 14 Y CA 0.323 58.113 58.100 -0.515 0.000 1.274 14 Y CB -0.094 38.196 38.460 -0.283 0.000 1.097 14 Y HN 0.912 nan 8.280 nan 0.000 0.523 15 G N 0.052 108.058 108.800 -1.322 0.000 2.512 15 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.240 15 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.240 15 G C 0.012 174.780 174.900 -0.220 0.000 1.246 15 G CA -0.150 44.509 45.100 -0.734 0.000 0.919 15 G HN 0.175 nan 8.290 nan 0.000 0.577 16 S N 1.073 116.761 115.700 -0.019 0.000 3.919 16 S HA 0.515 4.984 4.470 -0.001 0.000 0.245 16 S C 0.667 175.295 174.600 0.047 0.000 1.344 16 S CA 0.222 58.459 58.200 0.061 0.000 0.896 16 S CB -1.678 61.590 63.200 0.113 0.000 1.557 16 S HN 1.050 nan 8.310 nan 0.000 0.468 17 I N 0.642 121.230 120.570 0.030 0.000 2.863 17 I HA 0.744 4.913 4.170 -0.001 0.000 0.311 17 I C 0.325 176.444 176.117 0.003 0.000 1.026 17 I CA -1.056 60.258 61.300 0.024 0.000 1.077 17 I CB 1.866 39.889 38.000 0.038 0.000 1.262 17 I HN 0.360 nan 8.210 nan 0.000 0.461 18 S N 2.217 117.895 115.700 -0.037 0.000 2.669 18 S HA 0.352 4.822 4.470 -0.001 0.000 0.270 18 S C 0.971 175.497 174.600 -0.124 0.000 1.225 18 S CA -0.558 57.593 58.200 -0.081 0.000 0.991 18 S CB 1.579 64.707 63.200 -0.120 0.000 0.987 18 S HN 0.903 nan 8.310 nan 0.000 0.552 19 R N 0.318 120.708 120.500 -0.184 0.000 2.081 19 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 19 R C 2.283 178.418 176.300 -0.274 0.000 1.131 19 R CA 1.510 57.434 56.100 -0.294 0.000 0.960 19 R CB -1.150 28.906 30.300 -0.406 0.000 0.856 19 R HN 0.824 nan 8.270 nan 0.000 0.436 20 A N 1.218 123.898 122.820 -0.233 0.000 1.883 20 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 20 A C 1.940 179.390 177.584 -0.224 0.000 1.186 20 A CA 1.831 53.736 52.037 -0.220 0.000 0.624 20 A CB -0.529 18.362 19.000 -0.182 0.000 0.822 20 A HN 0.565 nan 8.150 nan 0.000 0.444 21 E N -0.363 119.722 120.200 -0.191 0.000 2.110 21 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 21 E C 2.329 178.792 176.600 -0.228 0.000 0.988 21 E CA 0.873 57.147 56.400 -0.210 0.000 0.804 21 E CB -0.302 29.330 29.700 -0.113 0.000 0.745 21 E HN 0.629 nan 8.360 nan 0.000 0.458 22 A N 1.636 124.357 122.820 -0.165 0.000 1.877 22 A HA -0.245 4.074 4.320 -0.001 0.000 0.216 22 A C 1.929 179.385 177.584 -0.215 0.000 1.186 22 A CA 1.509 53.457 52.037 -0.149 0.000 0.620 22 A CB -0.421 18.526 19.000 -0.090 0.000 0.822 22 A HN 0.163 nan 8.150 nan 0.000 0.443 23 E N -0.736 119.251 120.200 -0.356 0.000 2.204 23 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 23 E C 2.000 178.411 176.600 -0.315 0.000 0.989 23 E CA 0.958 56.967 56.400 -0.653 0.000 0.824 23 E CB -0.093 29.012 29.700 -0.991 0.000 0.756 23 E HN 0.802 nan 8.360 nan 0.000 0.477 24 E N 0.399 120.438 120.200 -0.267 0.000 2.047 24 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 24 E C 1.706 178.200 176.600 -0.176 0.000 0.987 24 E CA 1.063 57.331 56.400 -0.220 0.000 0.799 24 E CB 0.026 29.539 29.700 -0.312 0.000 0.752 24 E HN 0.428 nan 8.360 nan 0.000 0.449 25 H N 0.088 119.084 119.070 -0.122 0.000 2.353 25 H HA -0.084 4.471 4.556 -0.001 0.000 0.300 25 H C 2.230 177.535 175.328 -0.038 0.000 1.090 25 H CA 1.485 57.469 56.048 -0.107 0.000 1.327 25 H CB 0.059 29.650 29.762 -0.285 0.000 1.383 25 H HN 0.144 nan 8.280 nan 0.000 0.508 26 L N 0.424 121.707 121.223 0.101 0.000 2.083 26 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 26 L C 2.200 179.186 176.870 0.194 0.000 1.083 26 L CA 1.244 56.187 54.840 0.171 0.000 0.752 26 L CB -0.235 42.002 42.059 0.297 0.000 0.899 26 L HN 0.241 nan 8.230 nan 0.000 0.433 27 K N 0.262 120.779 120.400 0.195 0.000 2.025 27 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 27 K C 2.027 178.681 176.600 0.089 0.000 1.049 27 K CA 1.133 57.517 56.287 0.160 0.000 0.933 27 K CB -0.206 32.383 32.500 0.148 0.000 0.714 27 K HN 0.207 nan 8.250 nan 0.000 0.438 28 L N 0.460 121.725 121.223 0.070 0.000 2.353 28 L HA -0.116 4.223 4.340 -0.001 0.000 0.220 28 L C 2.125 179.036 176.870 0.069 0.000 1.133 28 L CA 0.514 55.390 54.840 0.060 0.000 0.798 28 L CB -0.301 41.792 42.059 0.057 0.000 0.922 28 L HN 0.202 nan 8.230 nan 0.000 0.445 29 A N -0.502 122.366 122.820 0.081 0.000 2.218 29 A HA 0.465 4.784 4.320 -0.001 0.000 0.209 29 A C 1.127 178.744 177.584 0.054 0.000 1.168 29 A CA 0.679 52.758 52.037 0.071 0.000 0.804 29 A CB -0.113 18.934 19.000 0.078 0.000 0.834 29 A HN 0.437 nan 8.150 nan 0.000 0.482 33 D N 0.623 121.057 120.400 0.057 0.000 2.424 33 D HA 0.437 5.076 4.640 -0.001 0.000 0.244 33 D C 1.358 177.722 176.300 0.106 0.000 1.134 33 D CA 2.019 56.087 54.000 0.114 0.000 0.881 33 D CB 0.719 41.612 40.800 0.155 0.000 1.191 33 D HN 1.756 nan 8.370 nan 0.000 0.445 34 G N 1.143 110.013 108.800 0.115 0.000 2.199 34 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.254 34 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.254 34 G C 0.239 175.251 174.900 0.187 0.000 0.982 34 G CA -0.032 45.123 45.100 0.091 0.000 0.632 34 G HN 0.506 nan 8.290 nan 0.000 0.529 35 L N 1.941 123.263 121.223 0.166 0.000 2.462 35 L HA 0.659 4.999 4.340 -0.001 0.000 0.272 35 L C 0.241 177.258 176.870 0.246 0.000 1.166 35 L CA -0.249 54.685 54.840 0.157 0.000 0.880 35 L CB -0.097 42.023 42.059 0.102 0.000 1.142 35 L HN 0.533 nan 8.230 nan 0.000 0.473 36 F N 4.698 124.653 119.950 0.008 0.000 2.664 36 F HA 0.836 5.362 4.527 -0.002 0.000 0.317 36 F C -1.625 174.210 175.800 0.058 0.000 1.108 36 F CA -1.393 56.620 58.000 0.023 0.000 0.957 36 F CB 1.147 40.124 39.000 -0.038 0.000 1.365 36 F HN 0.469 nan 8.300 nan 0.000 0.475 37 L N 0.919 122.254 121.223 0.187 0.000 2.540 37 L HA 0.861 5.201 4.340 -0.001 0.000 0.256 37 L C -2.261 174.870 176.870 0.435 0.000 1.001 37 L CA -1.070 53.906 54.840 0.227 0.000 0.843 37 L CB 1.695 43.827 42.059 0.121 0.000 1.436 37 L HN 0.890 nan 8.230 nan 0.000 0.410 38 L N 1.739 123.283 121.223 0.536 0.000 2.346 38 L HA 0.882 5.222 4.340 -0.001 0.000 0.276 38 L C -0.514 176.599 176.870 0.405 0.000 1.006 38 L CA -0.105 55.039 54.840 0.506 0.000 0.817 38 L CB 1.450 43.842 42.059 0.554 0.000 1.272 38 L HN 0.967 nan 8.230 nan 0.000 0.421 39 R N 2.735 123.460 120.500 0.375 0.000 2.836 39 R HA 0.530 4.869 4.340 -0.001 0.000 0.269 39 R C -1.085 175.477 176.300 0.437 0.000 1.010 39 R CA -0.944 55.284 56.100 0.213 0.000 0.930 39 R CB 1.357 31.731 30.300 0.123 0.000 1.218 39 R HN 0.617 nan 8.270 nan 0.000 0.473 40 Q N 1.139 121.140 119.800 0.335 0.000 2.314 40 Q HA 0.142 4.482 4.340 -0.001 0.000 0.258 40 Q C -0.685 175.436 176.000 0.200 0.000 0.954 40 Q CA -0.561 55.447 55.803 0.343 0.000 0.890 40 Q CB 1.202 30.118 28.738 0.297 0.000 1.210 40 Q HN 0.648 nan 8.270 nan 0.000 0.410 41 C N 5.221 124.596 119.300 0.125 0.000 2.632 41 C HA 0.182 4.642 4.460 -0.001 0.000 0.415 41 C C 1.358 176.435 174.990 0.145 0.000 1.332 41 C CA -0.366 58.727 59.018 0.124 0.000 1.874 41 C CB -0.980 26.810 27.740 0.083 0.000 2.596 41 C HN 0.991 nan 8.230 nan 0.000 0.590 42 L N 4.615 125.941 121.223 0.173 0.000 2.592 42 L HA 0.192 4.531 4.340 -0.001 0.000 0.227 42 L C 2.256 179.263 176.870 0.229 0.000 1.127 42 L CA 0.527 55.507 54.840 0.233 0.000 0.884 42 L CB -0.444 41.795 42.059 0.300 0.000 1.065 42 L HN 0.746 nan 8.230 nan 0.000 0.457 43 R N -0.843 119.735 120.500 0.130 0.000 2.250 43 R HA 0.132 4.471 4.340 -0.001 0.000 0.194 43 R C 0.735 177.110 176.300 0.125 0.000 0.927 43 R CA 0.277 56.433 56.100 0.094 0.000 1.052 43 R CB 0.553 30.704 30.300 -0.249 0.000 1.055 43 R HN 0.234 nan 8.270 nan 0.000 0.537 44 S N -0.128 115.634 115.700 0.104 0.000 2.638 44 S HA 0.496 4.965 4.470 -0.001 0.000 0.302 44 S C -0.311 174.363 174.600 0.124 0.000 1.096 44 S CA -0.938 57.325 58.200 0.106 0.000 0.953 44 S CB 1.532 64.765 63.200 0.055 0.000 1.107 44 S HN 0.009 nan 8.310 nan 0.000 0.503 45 L N 1.877 123.167 121.223 0.111 0.000 2.281 45 L HA 0.524 4.863 4.340 -0.001 0.000 0.285 45 L C 1.378 178.261 176.870 0.022 0.000 1.074 45 L CA 0.337 55.225 54.840 0.080 0.000 0.817 45 L CB 0.411 42.511 42.059 0.067 0.000 1.168 45 L HN 1.256 nan 8.230 nan 0.000 0.434 46 G N 2.501 111.294 108.800 -0.012 0.000 2.155 46 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.257 46 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.257 46 G C 0.441 175.283 174.900 -0.097 0.000 0.983 46 G CA 0.066 45.140 45.100 -0.043 0.000 0.676 46 G HN 0.920 nan 8.290 nan 0.000 0.528 47 G N -1.530 107.195 108.800 -0.125 0.000 2.511 47 G HA2 0.721 4.681 3.960 -0.001 0.000 0.316 47 G HA3 0.721 4.681 3.960 -0.001 0.000 0.316 47 G C -0.695 173.991 174.900 -0.357 0.000 1.210 47 G CA -0.895 44.154 45.100 -0.085 0.000 0.969 47 G HN 0.310 nan 8.290 nan 0.000 0.492 48 Y N -2.302 118.142 120.300 0.241 0.000 2.669 48 Y HA 0.604 5.153 4.550 -0.000 0.000 0.335 48 Y C -0.218 175.817 175.900 0.225 0.000 1.116 48 Y CA -0.887 57.357 58.100 0.241 0.000 1.081 48 Y CB 2.379 40.972 38.460 0.222 0.000 1.297 48 Y HN 0.365 nan 8.280 nan 0.000 0.484 49 V N 2.420 122.590 119.914 0.426 0.000 2.577 49 V HA 0.345 4.464 4.120 -0.001 0.000 0.303 49 V C -0.934 175.378 176.094 0.363 0.000 1.042 49 V CA -0.894 61.607 62.300 0.335 0.000 0.872 49 V CB 2.041 34.019 31.823 0.259 0.000 0.998 49 V HN 0.577 nan 8.190 nan 0.000 0.423 50 L N 3.619 125.055 121.223 0.355 0.000 2.265 50 L HA 0.583 4.923 4.340 -0.001 0.000 0.288 50 L C 0.228 177.318 176.870 0.368 0.000 1.058 50 L CA 0.152 55.197 54.840 0.341 0.000 0.809 50 L CB 1.571 43.770 42.059 0.233 0.000 1.179 50 L HN 0.759 nan 8.230 nan 0.000 0.429 51 S N 6.062 121.965 115.700 0.338 0.000 2.474 51 S HA 0.665 5.135 4.470 -0.001 0.000 0.321 51 S C -0.698 174.045 174.600 0.239 0.000 1.080 51 S CA -0.735 57.612 58.200 0.245 0.000 1.106 51 S CB 0.663 64.038 63.200 0.292 0.000 0.984 51 S HN 0.489 nan 8.310 nan 0.000 0.464 52 L N 3.202 124.553 121.223 0.214 0.000 2.350 52 L HA 0.909 5.248 4.340 -0.001 0.000 0.260 52 L C -1.099 175.944 176.870 0.288 0.000 1.015 52 L CA -1.013 53.987 54.840 0.267 0.000 0.821 52 L CB 1.509 43.700 42.059 0.221 0.000 1.370 52 L HN 0.286 nan 8.230 nan 0.000 0.416 53 V N 1.033 121.097 119.914 0.250 0.000 2.547 53 V HA 0.638 4.757 4.120 -0.001 0.000 0.299 53 V C -1.070 175.161 176.094 0.228 0.000 1.040 53 V CA -0.179 62.230 62.300 0.181 0.000 0.913 53 V CB 1.187 33.060 31.823 0.083 0.000 0.992 53 V HN 0.987 nan 8.190 nan 0.000 0.449 54 H N 2.606 121.732 119.070 0.094 0.000 3.137 54 H HA 0.344 4.899 4.556 -0.001 0.000 0.336 54 H C -0.648 174.713 175.328 0.055 0.000 1.055 54 H CA -0.667 55.416 56.048 0.057 0.000 1.349 54 H CB 1.124 30.886 29.762 0.001 0.000 1.939 54 H HN 0.670 nan 8.280 nan 0.000 0.487 55 D N 4.144 124.282 120.400 -0.438 0.000 2.723 55 D HA -0.157 4.482 4.640 -0.001 0.000 0.236 55 D C 0.520 176.698 176.300 -0.204 0.000 1.138 55 D CA 1.270 55.061 54.000 -0.349 0.000 0.676 55 D CB -1.466 39.101 40.800 -0.388 0.000 1.069 55 D HN 0.633 nan 8.370 nan 0.000 0.430 56 V N -2.425 117.374 119.914 -0.191 0.000 3.525 56 V HA -0.394 3.725 4.120 -0.001 0.000 0.200 56 V C 0.890 176.773 176.094 -0.352 0.000 0.451 56 V CA 2.008 64.168 62.300 -0.235 0.000 1.037 56 V CB -1.750 29.971 31.823 -0.170 0.000 1.164 56 V HN 0.526 nan 8.190 nan 0.000 1.195 57 R N -1.369 118.932 120.500 -0.332 0.000 2.750 57 R HA 0.726 5.065 4.340 -0.001 0.000 0.281 57 R C -0.657 175.367 176.300 -0.459 0.000 0.972 57 R CA -0.739 55.115 56.100 -0.410 0.000 0.912 57 R CB 1.745 31.905 30.300 -0.232 0.000 1.187 57 R HN 0.224 nan 8.270 nan 0.000 0.464 58 F N 0.978 120.794 119.950 -0.224 0.000 2.385 58 F HA 0.320 4.847 4.527 -0.001 0.000 0.336 58 F C 0.337 175.776 175.800 -0.602 0.000 1.100 58 F CA -0.365 57.467 58.000 -0.280 0.000 1.116 58 F CB 1.074 39.973 39.000 -0.170 0.000 1.166 58 F HN 0.356 nan 8.300 nan 0.000 0.511 59 H N -0.022 118.963 119.070 -0.142 0.000 2.667 59 H HA 0.412 4.967 4.556 -0.001 0.000 0.353 59 H C -1.442 173.587 175.328 -0.498 0.000 1.072 59 H CA -0.891 55.004 56.048 -0.255 0.000 1.214 59 H CB 1.153 30.918 29.762 0.005 0.000 1.600 59 H HN 0.533 nan 8.280 nan 0.000 0.527 60 H N 2.716 121.669 119.070 -0.195 0.000 2.708 60 H HA 0.303 4.858 4.556 -0.001 0.000 0.320 60 H C -1.091 174.055 175.328 -0.304 0.000 0.991 60 H CA -0.498 55.485 56.048 -0.108 0.000 1.243 60 H CB 0.654 30.387 29.762 -0.049 0.000 1.446 60 H HN 0.439 nan 8.280 nan 0.000 0.502 61 F N 5.034 125.084 119.950 0.165 0.000 2.361 61 F HA 0.305 4.832 4.527 -0.000 0.000 0.364 61 F C -2.163 173.713 175.800 0.127 0.000 1.117 61 F CA -2.663 55.401 58.000 0.107 0.000 1.071 61 F CB 1.397 40.413 39.000 0.026 0.000 1.188 61 F HN 0.353 nan 8.300 nan 0.000 0.464 62 P HA 0.242 nan 4.420 nan 0.000 0.276 62 P C -0.513 176.926 177.300 0.232 0.000 1.230 62 P CA 0.049 63.269 63.100 0.200 0.000 0.776 62 P CB 1.506 33.271 31.700 0.108 0.000 0.888 63 I N 2.239 122.967 120.570 0.264 0.000 2.355 63 I HA 0.294 4.463 4.170 -0.001 0.000 0.288 63 I C 0.773 177.062 176.117 0.288 0.000 0.999 63 I CA -0.581 60.903 61.300 0.306 0.000 1.163 63 I CB 1.558 39.796 38.000 0.396 0.000 1.316 63 I HN 0.315 nan 8.210 nan 0.000 0.454 64 E N 6.576 126.911 120.200 0.226 0.000 2.204 64 E HA 0.321 4.670 4.350 -0.001 0.000 0.276 64 E C -0.494 176.173 176.600 0.112 0.000 0.974 64 E CA -0.916 55.573 56.400 0.148 0.000 0.815 64 E CB 1.444 31.192 29.700 0.080 0.000 1.119 64 E HN 0.430 nan 8.360 nan 0.000 0.393 65 R N 3.653 124.153 120.500 0.001 0.000 2.216 65 R HA 0.090 4.430 4.340 -0.001 0.000 0.332 65 R C -0.549 175.628 176.300 -0.205 0.000 1.056 65 R CA -0.405 55.513 56.100 -0.304 0.000 0.901 65 R CB 0.629 30.729 30.300 -0.332 0.000 1.039 65 R HN 0.532 nan 8.270 nan 0.000 0.456 66 Q N 2.374 122.046 119.800 -0.213 0.000 2.417 66 Q HA 0.020 4.359 4.340 -0.001 0.000 0.241 66 Q C 1.461 177.386 176.000 -0.124 0.000 1.008 66 Q CA 0.085 55.815 55.803 -0.122 0.000 0.901 66 Q CB 0.936 29.618 28.738 -0.093 0.000 1.259 66 Q HN 0.725 nan 8.270 nan 0.000 0.489 67 L N 0.072 121.249 121.223 -0.076 0.000 2.081 67 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 67 L C 1.236 178.068 176.870 -0.063 0.000 1.080 67 L CA 1.856 56.660 54.840 -0.061 0.000 0.754 67 L CB -0.658 41.378 42.059 -0.038 0.000 0.893 67 L HN 0.659 nan 8.230 nan 0.000 0.433 68 N N 0.705 119.366 118.700 -0.066 0.000 2.449 68 N HA 0.027 4.766 4.740 -0.001 0.000 0.191 68 N C 1.310 176.780 175.510 -0.068 0.000 1.161 68 N CA 0.840 53.856 53.050 -0.055 0.000 0.863 68 N CB 0.247 38.707 38.487 -0.045 0.000 0.980 68 N HN 0.604 nan 8.380 nan 0.000 0.458 69 G N -0.420 108.313 108.800 -0.113 0.000 2.176 69 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.253 69 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.253 69 G C 0.256 175.032 174.900 -0.206 0.000 0.979 69 G CA 0.668 45.683 45.100 -0.142 0.000 0.641 69 G HN 0.793 nan 8.290 nan 0.000 0.530 70 T N -1.862 112.584 114.554 -0.181 0.000 2.824 70 T HA 0.692 5.042 4.350 -0.001 0.000 0.277 70 T C -0.240 174.294 174.700 -0.276 0.000 0.975 70 T CA -0.461 61.581 62.100 -0.096 0.000 0.966 70 T CB 1.806 70.659 68.868 -0.026 0.000 1.054 70 T HN 0.426 nan 8.240 nan 0.000 0.533 71 Y N -0.715 119.647 120.300 0.104 0.000 2.477 71 Y HA 0.690 5.239 4.550 -0.002 0.000 0.347 71 Y C 0.182 176.186 175.900 0.172 0.000 0.981 71 Y CA -0.933 57.260 58.100 0.155 0.000 1.033 71 Y CB 2.311 40.898 38.460 0.212 0.000 1.245 71 Y HN 1.175 nan 8.280 nan 0.000 0.455 72 A N 2.545 125.548 122.820 0.305 0.000 2.604 72 A HA 0.730 5.049 4.320 -0.001 0.000 0.295 72 A C -1.549 176.178 177.584 0.238 0.000 1.067 72 A CA -0.698 51.494 52.037 0.259 0.000 0.683 72 A CB 1.038 20.112 19.000 0.125 0.000 1.281 72 A HN 0.693 nan 8.150 nan 0.000 0.407 73 I N 1.645 122.361 120.570 0.243 0.000 2.532 73 I HA 0.425 4.594 4.170 -0.001 0.000 0.292 73 I C 1.222 177.435 176.117 0.161 0.000 1.014 73 I CA -0.391 61.029 61.300 0.199 0.000 1.340 73 I CB 1.651 39.739 38.000 0.146 0.000 1.422 73 I HN 0.849 nan 8.210 nan 0.000 0.528 74 A N 4.602 127.509 122.820 0.145 0.000 2.563 74 A HA 0.329 4.649 4.320 -0.001 0.000 0.256 74 A C 1.217 178.863 177.584 0.103 0.000 1.056 74 A CA 0.736 52.837 52.037 0.108 0.000 0.775 74 A CB -0.944 18.113 19.000 0.094 0.000 0.973 74 A HN 1.284 nan 8.150 nan 0.000 0.516 75 G N 1.676 110.525 108.800 0.080 0.000 2.143 75 G HA2 0.064 4.023 3.960 -0.001 0.000 0.249 75 G HA3 0.064 4.023 3.960 -0.001 0.000 0.249 75 G C 0.736 175.686 174.900 0.084 0.000 0.981 75 G CA 0.480 45.622 45.100 0.071 0.000 0.665 75 G HN 1.950 nan 8.290 nan 0.000 0.528 76 G N -0.864 108.000 108.800 0.106 0.000 2.597 76 G HA2 0.631 4.590 3.960 -0.001 0.000 0.317 76 G HA3 0.631 4.590 3.960 -0.001 0.000 0.317 76 G C -0.266 174.665 174.900 0.051 0.000 1.230 76 G CA -0.655 44.529 45.100 0.141 0.000 0.996 76 G HN 0.346 nan 8.290 nan 0.000 0.490 77 K N -0.047 120.337 120.400 -0.026 0.000 2.350 77 K HA 0.478 4.797 4.320 -0.001 0.000 0.279 77 K C 0.602 176.939 176.600 -0.439 0.000 1.027 77 K CA -0.083 56.037 56.287 -0.278 0.000 0.969 77 K CB 0.873 33.076 32.500 -0.495 0.000 0.954 77 K HN 0.575 nan 8.250 nan 0.000 0.474 78 A N 3.415 126.009 122.820 -0.377 0.000 2.351 78 A HA 0.270 4.590 4.320 -0.001 0.000 0.257 78 A C -0.883 176.359 177.584 -0.571 0.000 1.087 78 A CA -0.070 51.796 52.037 -0.285 0.000 0.798 78 A CB 0.145 19.063 19.000 -0.136 0.000 1.033 78 A HN 0.833 nan 8.150 nan 0.000 0.488 79 H N -0.660 118.420 119.070 0.017 0.000 2.821 79 H HA 0.304 4.859 4.556 -0.002 0.000 0.373 79 H C 0.887 176.284 175.328 0.115 0.000 1.165 79 H CA -0.116 55.939 56.048 0.011 0.000 1.154 79 H CB 1.395 31.161 29.762 0.006 0.000 1.765 79 H HN 0.751 nan 8.280 nan 0.000 0.549 80 C N 0.161 119.581 119.300 0.199 0.000 2.491 80 C HA 0.529 4.988 4.460 -0.001 0.000 0.277 80 C C 1.110 176.263 174.990 0.272 0.000 1.455 80 C CA 0.310 59.441 59.018 0.187 0.000 1.758 80 C CB -1.406 26.397 27.740 0.105 0.000 1.745 80 C HN 0.862 nan 8.230 nan 0.000 0.558 81 G N -0.523 108.426 108.800 0.249 0.000 2.523 81 G HA2 0.512 4.472 3.960 -0.001 0.000 0.291 81 G HA3 0.512 4.472 3.960 -0.001 0.000 0.291 81 G C -2.469 172.333 174.900 -0.165 0.000 1.450 81 G CA -0.113 45.011 45.100 0.040 0.000 0.790 81 G HN -0.140 nan 8.290 nan 0.000 0.496 82 P HA -0.078 nan 4.420 nan 0.000 0.217 82 P C 1.895 179.083 177.300 -0.187 0.000 1.150 82 P CA 1.929 64.768 63.100 -0.436 0.000 0.832 82 P CB 0.211 31.391 31.700 -0.867 0.000 0.787 83 A N 0.426 123.155 122.820 -0.153 0.000 1.898 83 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 83 A C 2.175 179.778 177.584 0.031 0.000 1.181 83 A CA 1.712 53.744 52.037 -0.008 0.000 0.620 83 A CB -1.194 17.802 19.000 -0.007 0.000 0.819 83 A HN 0.115 nan 8.150 nan 0.000 0.442 84 E N -0.344 119.856 120.200 0.000 0.000 2.150 84 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 84 E C 1.890 178.420 176.600 -0.118 0.000 0.985 84 E CA 0.902 57.304 56.400 0.003 0.000 0.814 84 E CB -0.303 29.430 29.700 0.055 0.000 0.752 84 E HN 0.645 nan 8.360 nan 0.000 0.466 85 L N -0.162 120.945 121.223 -0.193 0.000 2.027 85 L HA -0.193 4.146 4.340 -0.001 0.000 0.206 85 L C 1.838 178.650 176.870 -0.096 0.000 1.074 85 L CA 1.363 55.948 54.840 -0.424 0.000 0.745 85 L CB -0.170 41.821 42.059 -0.114 0.000 0.898 85 L HN 0.232 nan 8.230 nan 0.000 0.433 86 C N 0.217 119.514 119.300 -0.005 0.000 2.440 86 C HA -0.106 4.353 4.460 -0.001 0.000 0.278 86 C C 2.522 177.466 174.990 -0.078 0.000 1.295 86 C CA 0.805 59.798 59.018 -0.040 0.000 1.738 86 C CB -0.911 26.878 27.740 0.082 0.000 1.987 86 C HN 0.583 nan 8.230 nan 0.000 0.492 87 E N 0.097 120.290 120.200 -0.011 0.000 2.077 87 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 87 E C 1.848 178.417 176.600 -0.052 0.000 0.989 87 E CA 1.327 57.721 56.400 -0.011 0.000 0.800 87 E CB -0.338 29.382 29.700 0.034 0.000 0.746 87 E HN 0.733 nan 8.360 nan 0.000 0.452 88 F N 0.730 120.541 119.950 -0.232 0.000 2.095 88 F HA -0.239 4.286 4.527 -0.003 0.000 0.298 88 F C 1.772 177.367 175.800 -0.341 0.000 1.104 88 F CA 1.513 59.328 58.000 -0.308 0.000 1.232 88 F CB -0.423 38.300 39.000 -0.462 0.000 0.987 88 F HN -0.011 nan 8.300 nan 0.000 0.475 89 Y N -0.153 119.955 120.300 -0.319 0.000 2.571 89 Y HA -0.113 4.437 4.550 0.000 0.000 0.294 89 Y C 2.544 178.190 175.900 -0.424 0.000 1.141 89 Y CA 0.850 58.686 58.100 -0.441 0.000 1.308 89 Y CB -0.439 37.825 38.460 -0.326 0.000 1.002 89 Y HN 0.053 nan 8.280 nan 0.000 0.551 90 S N -0.449 115.107 115.700 -0.240 0.000 2.387 90 S HA -0.109 4.360 4.470 -0.001 0.000 0.226 90 S C 1.900 176.378 174.600 -0.203 0.000 1.026 90 S CA 0.890 58.965 58.200 -0.209 0.000 0.972 90 S CB -0.031 63.082 63.200 -0.145 0.000 0.814 90 S HN 0.311 nan 8.310 nan 0.000 0.477 91 R N 1.282 121.625 120.500 -0.261 0.000 2.057 91 R HA 0.224 4.563 4.340 -0.001 0.000 0.224 91 R C 0.107 176.220 176.300 -0.312 0.000 1.136 91 R CA 0.915 56.864 56.100 -0.251 0.000 0.968 91 R CB -0.121 30.038 30.300 -0.236 0.000 0.863 91 R HN 0.183 nan 8.270 nan 0.000 0.433 92 D N -1.327 118.758 120.400 -0.526 0.000 2.593 92 D HA 0.256 4.895 4.640 -0.001 0.000 0.251 92 D C -2.133 173.926 176.300 -0.401 0.000 1.140 92 D CA -2.437 51.273 54.000 -0.484 0.000 0.855 92 D CB 1.862 42.300 40.800 -0.603 0.000 1.267 92 D HN -0.224 nan 8.370 nan 0.000 0.532 93 P HA -0.076 nan 4.420 nan 0.000 0.215 93 P C -0.240 177.090 177.300 0.050 0.000 1.153 93 P CA 0.771 63.813 63.100 -0.097 0.000 0.853 93 P CB 0.106 31.723 31.700 -0.138 0.000 0.788 94 D N -1.851 118.557 120.400 0.014 0.000 2.692 94 D HA -0.175 4.464 4.640 -0.001 0.000 0.233 94 D C 1.073 177.468 176.300 0.158 0.000 1.172 94 D CA 1.461 55.540 54.000 0.132 0.000 0.636 94 D CB -1.471 39.489 40.800 0.267 0.000 1.028 94 D HN 0.387 nan 8.370 nan 0.000 0.419 95 G N -1.722 107.099 108.800 0.035 0.000 2.278 95 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.210 95 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.210 95 G C 0.462 175.301 174.900 -0.102 0.000 1.000 95 G CA -0.038 45.061 45.100 -0.002 0.000 0.635 95 G HN 0.500 nan 8.290 nan 0.000 0.495 96 L N 1.934 123.020 121.223 -0.228 0.000 2.453 96 L HA 0.321 4.660 4.340 -0.001 0.000 0.261 96 L C -0.127 176.579 176.870 -0.273 0.000 1.179 96 L CA -1.361 53.246 54.840 -0.388 0.000 0.813 96 L CB 0.534 42.242 42.059 -0.586 0.000 1.110 96 L HN -0.019 nan 8.230 nan 0.000 0.466 97 P HA -0.069 nan 4.420 nan 0.000 0.225 97 P C -0.092 176.828 177.300 -0.633 0.000 1.148 97 P CA 0.617 63.479 63.100 -0.397 0.000 0.779 97 P CB -0.033 31.379 31.700 -0.481 0.000 0.780 98 C N -2.112 116.870 119.300 -0.530 0.000 3.275 98 C HA 0.446 4.906 4.460 -0.001 0.000 0.345 98 C C -0.570 174.240 174.990 -0.300 0.000 1.257 98 C CA -1.654 57.101 59.018 -0.438 0.000 1.203 98 C CB 0.782 28.182 27.740 -0.566 0.000 1.492 98 C HN 0.262 nan 8.230 nan 0.000 0.484 99 N N 1.222 119.790 118.700 -0.220 0.000 2.444 99 N HA 0.295 5.034 4.740 -0.001 0.000 0.255 99 N C -0.542 174.847 175.510 -0.203 0.000 1.255 99 N CA -0.256 52.672 53.050 -0.203 0.000 0.933 99 N CB 0.619 39.003 38.487 -0.172 0.000 1.143 99 N HN 0.896 nan 8.380 nan 0.000 0.453 100 L N 1.217 122.277 121.223 -0.272 0.000 2.456 100 L HA 0.180 4.519 4.340 -0.001 0.000 0.277 100 L C 0.510 177.308 176.870 -0.120 0.000 1.124 100 L CA 0.031 54.660 54.840 -0.352 0.000 0.880 100 L CB -0.126 41.399 42.059 -0.889 0.000 1.192 100 L HN 0.367 nan 8.230 nan 0.000 0.463 101 R N 4.598 125.122 120.500 0.040 0.000 2.388 101 R HA 0.394 4.733 4.340 -0.001 0.000 0.314 101 R C -0.914 175.474 176.300 0.147 0.000 0.959 101 R CA -1.036 55.109 56.100 0.075 0.000 0.851 101 R CB 1.610 31.929 30.300 0.033 0.000 1.168 101 R HN 0.412 nan 8.270 nan 0.000 0.472 102 K N 2.519 123.000 120.400 0.135 0.000 6.399 102 K HA -0.085 4.234 4.320 -0.001 0.000 0.786 102 K C -2.679 173.869 176.600 -0.087 0.000 1.948 102 K CA -0.235 56.082 56.287 0.049 0.000 1.668 102 K CB 0.075 32.593 32.500 0.029 0.000 2.091 102 K HN 0.386 nan 8.250 nan 0.000 0.304 103 P HA 0.057 nan 4.420 nan 0.000 0.275 103 P C 0.012 177.068 177.300 -0.406 0.000 1.227 103 P CA -0.489 62.041 63.100 -0.950 0.000 0.781 103 P CB 1.246 32.418 31.700 -0.880 0.000 0.906 104 C N 5.680 124.763 119.300 -0.362 0.000 2.262 104 C HA 0.167 4.627 4.460 -0.001 0.000 0.413 104 C C 0.422 175.467 174.990 0.092 0.000 1.019 104 C CA -0.725 58.260 59.018 -0.055 0.000 1.320 104 C CB -2.695 25.045 27.740 -0.000 0.000 1.657 104 C HN 0.427 nan 8.230 nan 0.000 0.510 105 N N 3.505 122.230 118.700 0.042 0.000 2.454 105 N HA 0.086 4.825 4.740 -0.001 0.000 0.254 105 N C 0.181 175.681 175.510 -0.017 0.000 1.228 105 N CA 0.327 53.395 53.050 0.030 0.000 0.900 105 N CB 0.640 39.138 38.487 0.018 0.000 1.089 105 N HN 0.643 nan 8.380 nan 0.000 0.449 106 R N 1.878 122.249 120.500 -0.216 0.000 2.538 106 R HA 0.064 4.403 4.340 -0.001 0.000 0.282 106 R C -1.876 174.356 176.300 -0.114 0.000 1.009 106 R CA -0.799 55.108 56.100 -0.321 0.000 1.063 106 R CB -0.104 29.887 30.300 -0.514 0.000 0.945 106 R HN 0.349 nan 8.270 nan 0.000 0.414 107 P HA -0.019 nan 4.420 nan 0.000 0.269 107 P C -0.676 176.614 177.300 -0.017 0.000 1.215 107 P CA 0.131 63.233 63.100 0.004 0.000 0.780 107 P CB 0.640 32.371 31.700 0.052 0.000 0.898 108 S N 1.517 117.213 115.700 -0.006 0.000 2.563 108 S HA 0.297 4.766 4.470 -0.001 0.000 0.294 108 S C 1.502 176.098 174.600 -0.005 0.000 1.279 108 S CA 1.016 59.210 58.200 -0.009 0.000 1.069 108 S CB -0.562 62.638 63.200 -0.001 0.000 0.828 108 S HN 0.929 nan 8.310 nan 0.000 0.497 109 G N 1.364 110.156 108.800 -0.013 0.000 2.175 109 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.244 109 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.244 109 G C -0.295 174.600 174.900 -0.009 0.000 0.982 109 G CA 0.034 45.130 45.100 -0.006 0.000 0.641 109 G HN 0.663 nan 8.290 nan 0.000 0.527 110 L N 1.537 122.743 121.223 -0.027 0.000 2.287 110 L HA 0.821 5.161 4.340 -0.001 0.000 0.287 110 L C -0.313 176.505 176.870 -0.087 0.000 1.022 110 L CA -1.074 53.742 54.840 -0.040 0.000 0.814 110 L CB 1.165 43.200 42.059 -0.039 0.000 1.217 110 L HN 0.115 nan 8.230 nan 0.000 0.420 111 E N 5.505 125.667 120.200 -0.064 0.000 2.249 111 E HA 0.547 4.896 4.350 -0.001 0.000 0.263 111 E C -2.560 173.988 176.600 -0.088 0.000 0.950 111 E CA -2.171 54.187 56.400 -0.071 0.000 0.827 111 E CB 0.709 30.394 29.700 -0.025 0.000 1.220 111 E HN 0.430 nan 8.360 nan 0.000 0.411 112 P HA 0.028 nan 4.420 nan 0.000 0.268 112 P C -0.392 176.889 177.300 -0.032 0.000 1.204 112 P CA -0.181 62.854 63.100 -0.109 0.000 0.768 112 P CB 0.571 32.269 31.700 -0.003 0.000 0.842 113 Q N 5.424 125.200 119.800 -0.040 0.000 2.286 113 Q HA 0.187 4.526 4.340 -0.001 0.000 0.267 113 Q C -2.055 173.971 176.000 0.045 0.000 1.028 113 Q CA -1.778 54.034 55.803 0.015 0.000 0.901 113 Q CB -0.055 28.700 28.738 0.028 0.000 1.183 113 Q HN 0.338 nan 8.270 nan 0.000 0.392 114 P HA 0.126 nan 4.420 nan 0.000 0.271 114 P C -0.353 177.005 177.300 0.098 0.000 1.216 114 P CA -0.202 62.948 63.100 0.085 0.000 0.776 114 P CB 0.863 32.605 31.700 0.070 0.000 0.881 115 G N 1.777 110.647 108.800 0.116 0.000 2.390 115 G HA2 0.270 4.229 3.960 -0.001 0.000 0.270 115 G HA3 0.270 4.229 3.960 -0.001 0.000 0.270 115 G C 1.167 176.156 174.900 0.149 0.000 1.211 115 G CA -0.632 44.554 45.100 0.144 0.000 0.842 115 G HN 0.274 nan 8.290 nan 0.000 0.519 116 V N 2.974 123.013 119.914 0.209 0.000 2.343 116 V HA -0.165 3.954 4.120 -0.001 0.000 0.247 116 V C 2.304 178.509 176.094 0.184 0.000 1.051 116 V CA 1.413 63.859 62.300 0.242 0.000 1.036 116 V CB -0.779 31.272 31.823 0.379 0.000 0.654 116 V HN 0.687 nan 8.190 nan 0.000 0.451 117 F N 1.711 121.597 119.950 -0.105 0.000 2.102 117 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 117 F C 2.169 177.780 175.800 -0.315 0.000 1.105 117 F CA 1.799 59.469 58.000 -0.550 0.000 1.239 117 F CB -0.756 37.962 39.000 -0.470 0.000 0.991 117 F HN 0.250 nan 8.300 nan 0.000 0.474 118 D N -0.826 119.515 120.400 -0.098 0.000 2.123 118 D HA -0.214 4.425 4.640 -0.001 0.000 0.196 118 D C 2.581 178.803 176.300 -0.130 0.000 0.992 118 D CA 1.441 55.343 54.000 -0.164 0.000 0.833 118 D CB -1.047 39.729 40.800 -0.040 0.000 0.954 118 D HN 0.373 nan 8.370 nan 0.000 0.455 119 C N 0.256 119.528 119.300 -0.046 0.000 2.429 119 C HA -0.056 4.403 4.460 -0.001 0.000 0.277 119 C C 2.668 177.631 174.990 -0.045 0.000 1.262 119 C CA 0.409 59.415 59.018 -0.019 0.000 1.733 119 C CB -1.155 26.607 27.740 0.036 0.000 2.010 119 C HN 0.294 nan 8.230 nan 0.000 0.483 120 L N -0.078 121.103 121.223 -0.069 0.000 2.131 120 L HA -0.028 4.311 4.340 -0.001 0.000 0.206 120 L C 2.933 179.708 176.870 -0.158 0.000 1.087 120 L CA 1.169 55.963 54.840 -0.078 0.000 0.767 120 L CB -0.817 41.208 42.059 -0.057 0.000 0.917 120 L HN 0.309 nan 8.230 nan 0.000 0.441 121 R N 0.227 120.550 120.500 -0.295 0.000 2.152 121 R HA -0.195 4.145 4.340 -0.001 0.000 0.232 121 R C 1.772 177.957 176.300 -0.192 0.000 1.117 121 R CA 1.673 57.574 56.100 -0.332 0.000 0.981 121 R CB -0.368 29.608 30.300 -0.541 0.000 0.870 121 R HN 0.379 nan 8.270 nan 0.000 0.451 122 D N 0.790 121.104 120.400 -0.143 0.000 2.092 122 D HA -0.099 4.541 4.640 -0.001 0.000 0.193 122 D C 0.672 176.940 176.300 -0.053 0.000 0.994 122 D CA 1.322 55.271 54.000 -0.084 0.000 0.828 122 D CB -0.032 40.733 40.800 -0.058 0.000 0.963 122 D HN 0.227 nan 8.370 nan 0.000 0.450 126 R N 0.934 121.461 120.500 0.046 0.000 2.080 126 R HA -0.209 4.131 4.340 -0.001 0.000 0.236 126 R C 1.814 178.159 176.300 0.075 0.000 1.137 126 R CA 2.325 58.455 56.100 0.050 0.000 0.943 126 R CB -0.363 29.951 30.300 0.022 0.000 0.846 126 R HN 0.643 nan 8.270 nan 0.000 0.431 127 D N -0.128 120.314 120.400 0.070 0.000 2.117 127 D HA -0.210 4.430 4.640 -0.001 0.000 0.197 127 D C 1.769 178.126 176.300 0.096 0.000 0.987 127 D CA 0.999 55.038 54.000 0.066 0.000 0.829 127 D CB -0.076 40.754 40.800 0.049 0.000 0.961 127 D HN 0.226 nan 8.370 nan 0.000 0.460 128 Y N 0.191 120.503 120.300 0.021 0.000 2.145 128 Y HA -0.176 4.373 4.550 -0.001 0.000 0.286 128 Y C 2.128 178.084 175.900 0.093 0.000 1.145 128 Y CA 1.439 59.561 58.100 0.037 0.000 1.148 128 Y CB -0.325 38.153 38.460 0.030 0.000 0.981 128 Y HN -0.091 nan 8.280 nan 0.000 0.507 129 V N 0.972 121.053 119.914 0.278 0.000 2.343 129 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 129 V C 2.517 178.739 176.094 0.215 0.000 1.051 129 V CA 2.241 64.725 62.300 0.307 0.000 1.036 129 V CB -0.729 31.223 31.823 0.215 0.000 0.654 129 V HN 0.363 nan 8.190 nan 0.000 0.451 130 R N -0.231 120.334 120.500 0.109 0.000 2.073 130 R HA -0.174 4.165 4.340 -0.001 0.000 0.234 130 R C 2.408 178.722 176.300 0.023 0.000 1.134 130 R CA 1.522 57.663 56.100 0.069 0.000 0.952 130 R CB -0.130 30.195 30.300 0.041 0.000 0.850 130 R HN 0.481 nan 8.270 nan 0.000 0.433 131 Q N -0.448 119.331 119.800 -0.036 0.000 2.119 131 Q HA -0.075 4.264 4.340 -0.001 0.000 0.201 131 Q C 2.000 177.899 176.000 -0.169 0.000 0.972 131 Q CA 1.921 57.665 55.803 -0.099 0.000 0.847 131 Q CB -0.291 28.370 28.738 -0.129 0.000 0.903 131 Q HN 0.372 nan 8.270 nan 0.000 0.433 132 T N -0.541 113.860 114.554 -0.255 0.000 2.809 132 T HA -0.089 4.260 4.350 -0.001 0.000 0.260 132 T C 1.126 175.581 174.700 -0.409 0.000 1.039 132 T CA 0.975 62.825 62.100 -0.416 0.000 1.141 132 T CB -0.237 68.250 68.868 -0.635 0.000 0.869 132 T HN 0.381 nan 8.240 nan 0.000 0.437 133 W N 0.935 122.178 121.300 -0.096 0.000 3.211 133 W HA 0.406 5.066 4.660 -0.000 0.000 0.292 133 W C 0.482 176.976 176.519 -0.043 0.000 1.268 133 W CA -0.688 56.625 57.345 -0.053 0.000 1.702 133 W CB 0.002 29.444 29.460 -0.030 0.000 1.092 133 W HN -0.007 nan 8.180 nan 0.000 0.643 134 K N 0.086 120.550 120.400 0.108 0.000 3.071 134 K HA -0.199 4.121 4.320 -0.001 0.000 0.265 134 K C -0.415 176.233 176.600 0.080 0.000 1.060 134 K CA 0.601 56.923 56.287 0.060 0.000 0.767 134 K CB -2.113 30.401 32.500 0.024 0.000 1.241 134 K HN 0.210 nan 8.250 nan 0.000 0.486 135 L N -0.589 120.698 121.223 0.106 0.000 2.358 135 L HA 0.668 5.007 4.340 -0.001 0.000 0.268 135 L C 0.387 177.282 176.870 0.042 0.000 1.032 135 L CA -0.900 53.984 54.840 0.072 0.000 0.805 135 L CB 1.630 43.731 42.059 0.070 0.000 1.253 135 L HN 0.130 nan 8.230 nan 0.000 0.452 136 E N -0.864 119.350 120.200 0.024 0.000 2.437 136 E HA 0.594 4.944 4.350 -0.001 0.000 0.280 136 E C -0.226 176.378 176.600 0.005 0.000 1.044 136 E CA 0.393 56.801 56.400 0.015 0.000 0.826 136 E CB 1.664 31.372 29.700 0.013 0.000 1.358 136 E HN 0.731 nan 8.360 nan 0.000 0.459 137 G N 1.636 110.438 108.800 0.003 0.000 2.574 137 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.282 137 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.282 137 G C 0.763 175.658 174.900 -0.008 0.000 1.257 137 G CA 0.429 45.528 45.100 -0.002 0.000 0.956 137 G HN 0.538 nan 8.290 nan 0.000 0.560 138 E N 0.283 120.477 120.200 -0.010 0.000 2.209 138 E HA -0.097 4.252 4.350 -0.001 0.000 0.196 138 E C 2.958 179.544 176.600 -0.024 0.000 0.993 138 E CA 1.844 58.234 56.400 -0.017 0.000 0.819 138 E CB -0.670 29.020 29.700 -0.016 0.000 0.745 138 E HN 0.811 nan 8.360 nan 0.000 0.477 139 A N 1.054 123.862 122.820 -0.021 0.000 1.877 139 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 139 A C 2.242 179.801 177.584 -0.043 0.000 1.186 139 A CA 1.337 53.356 52.037 -0.031 0.000 0.620 139 A CB -0.637 18.355 19.000 -0.015 0.000 0.822 139 A HN 0.276 nan 8.150 nan 0.000 0.443 140 L N -0.234 120.975 121.223 -0.024 0.000 2.017 140 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 140 L C 2.147 178.995 176.870 -0.037 0.000 1.073 140 L CA 2.669 57.496 54.840 -0.022 0.000 0.745 140 L CB -0.762 41.298 42.059 0.002 0.000 0.894 140 L HN 0.385 nan 8.230 nan 0.000 0.432 141 E N -0.630 119.551 120.200 -0.031 0.000 2.085 141 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 141 E C 2.208 178.778 176.600 -0.050 0.000 0.994 141 E CA 1.305 57.685 56.400 -0.033 0.000 0.801 141 E CB -0.170 29.515 29.700 -0.025 0.000 0.743 141 E HN 0.528 nan 8.360 nan 0.000 0.453 142 Q N -0.425 119.338 119.800 -0.061 0.000 2.046 142 Q HA -0.021 4.318 4.340 -0.001 0.000 0.200 142 Q C 2.225 178.157 176.000 -0.113 0.000 0.975 142 Q CA 1.497 57.254 55.803 -0.077 0.000 0.836 142 Q CB -0.759 27.933 28.738 -0.077 0.000 0.896 142 Q HN 0.324 nan 8.270 nan 0.000 0.428 143 A N 1.855 124.585 122.820 -0.149 0.000 1.908 143 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 143 A C 2.145 179.622 177.584 -0.179 0.000 1.181 143 A CA 1.683 53.575 52.037 -0.242 0.000 0.627 143 A CB -0.955 17.849 19.000 -0.326 0.000 0.818 143 A HN 0.523 nan 8.150 nan 0.000 0.445 144 I N -2.822 117.688 120.570 -0.100 0.000 2.286 144 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 144 I C 2.098 178.180 176.117 -0.058 0.000 1.115 144 I CA 1.624 62.892 61.300 -0.054 0.000 1.392 144 I CB -0.462 37.523 38.000 -0.024 0.000 1.065 144 I HN 0.134 nan 8.210 nan 0.000 0.418 145 I N 1.954 122.485 120.570 -0.065 0.000 2.226 145 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 145 I C 2.669 178.748 176.117 -0.064 0.000 1.100 145 I CA 1.596 62.863 61.300 -0.056 0.000 1.374 145 I CB -0.512 37.457 38.000 -0.052 0.000 1.057 145 I HN 0.234 nan 8.210 nan 0.000 0.413 146 S N -0.438 115.208 115.700 -0.091 0.000 2.406 146 S HA -0.097 4.373 4.470 -0.001 0.000 0.228 146 S C 1.833 176.383 174.600 -0.085 0.000 1.020 146 S CA 0.751 58.892 58.200 -0.098 0.000 0.965 146 S CB -0.093 63.021 63.200 -0.144 0.000 0.798 146 S HN 0.435 nan 8.310 nan 0.000 0.488 147 Q N 0.798 120.545 119.800 -0.087 0.000 2.259 147 Q HA 0.315 4.654 4.340 -0.001 0.000 0.201 147 Q C 2.503 178.497 176.000 -0.010 0.000 0.938 147 Q CA 0.848 56.634 55.803 -0.029 0.000 0.872 147 Q CB -0.779 27.963 28.738 0.006 0.000 0.971 147 Q HN 0.474 nan 8.270 nan 0.000 0.494 148 A N 2.892 125.697 122.820 -0.026 0.000 1.923 148 A HA -0.225 4.095 4.320 -0.001 0.000 0.222 148 A C -0.277 177.279 177.584 -0.047 0.000 1.258 148 A CA 2.442 54.456 52.037 -0.038 0.000 0.670 148 A CB -1.841 17.133 19.000 -0.043 0.000 0.834 148 A HN 0.326 nan 8.150 nan 0.000 0.470 149 P HA -0.166 nan 4.420 nan 0.000 0.219 149 P C 1.181 178.462 177.300 -0.031 0.000 1.150 149 P CA 1.589 64.669 63.100 -0.034 0.000 0.814 149 P CB -0.200 31.486 31.700 -0.024 0.000 0.787 150 Q N 0.091 119.879 119.800 -0.020 0.000 2.137 150 Q HA -0.027 4.312 4.340 -0.001 0.000 0.198 150 Q C 2.095 178.079 176.000 -0.027 0.000 0.960 150 Q CA 1.482 57.281 55.803 -0.007 0.000 0.847 150 Q CB -0.376 28.376 28.738 0.025 0.000 0.915 150 Q HN 0.244 nan 8.270 nan 0.000 0.448 151 V N -2.420 117.461 119.914 -0.055 0.000 3.647 151 V HA 0.061 4.181 4.120 -0.001 0.000 0.279 151 V C 1.604 177.597 176.094 -0.168 0.000 1.314 151 V CA 0.495 62.707 62.300 -0.147 0.000 1.125 151 V CB 0.090 31.769 31.823 -0.239 0.000 0.907 151 V HN 0.050 nan 8.190 nan 0.000 0.434 152 E N 2.222 122.353 120.200 -0.115 0.000 2.048 152 E HA -0.293 4.056 4.350 -0.001 0.000 0.202 152 E C 2.061 178.593 176.600 -0.113 0.000 1.021 152 E CA 2.416 58.744 56.400 -0.121 0.000 0.825 152 E CB -0.274 29.371 29.700 -0.091 0.000 0.756 152 E HN 0.642 nan 8.360 nan 0.000 0.454 153 K N 0.344 120.702 120.400 -0.070 0.000 2.032 153 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 153 K C 2.128 178.710 176.600 -0.031 0.000 1.048 153 K CA 1.466 57.736 56.287 -0.029 0.000 0.927 153 K CB -0.744 31.752 32.500 -0.007 0.000 0.712 153 K HN 0.263 nan 8.250 nan 0.000 0.441 154 L N 0.404 121.584 121.223 -0.073 0.000 1.990 154 L HA -0.209 4.130 4.340 -0.001 0.000 0.213 154 L C 2.139 178.942 176.870 -0.111 0.000 1.072 154 L CA 1.987 56.772 54.840 -0.092 0.000 0.755 154 L CB -0.566 41.391 42.059 -0.170 0.000 0.889 154 L HN 0.265 nan 8.230 nan 0.000 0.432 155 I N 0.533 120.997 120.570 -0.178 0.000 2.226 155 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 155 I C 2.836 178.893 176.117 -0.100 0.000 1.100 155 I CA 1.447 62.648 61.300 -0.165 0.000 1.374 155 I CB -0.849 37.027 38.000 -0.207 0.000 1.057 155 I HN 0.270 nan 8.210 nan 0.000 0.413 156 A N 0.014 122.780 122.820 -0.090 0.000 1.898 156 A HA -0.219 4.101 4.320 -0.001 0.000 0.216 156 A C 2.442 180.154 177.584 0.213 0.000 1.181 156 A CA 2.379 54.427 52.037 0.018 0.000 0.620 156 A CB -1.415 17.570 19.000 -0.025 0.000 0.819 156 A HN 0.505 nan 8.150 nan 0.000 0.442 157 T N -4.542 110.107 114.554 0.158 0.000 3.007 157 T HA -0.051 4.298 4.350 -0.001 0.000 0.270 157 T C 1.456 176.288 174.700 0.219 0.000 1.107 157 T CA 1.905 64.140 62.100 0.224 0.000 1.118 157 T CB -0.350 68.650 68.868 0.219 0.000 0.889 157 T HN 0.299 nan 8.240 nan 0.000 0.506 158 T N -0.025 114.572 114.554 0.071 0.000 3.054 158 T HA 0.579 4.928 4.350 -0.001 0.000 0.255 158 T C 1.993 176.529 174.700 -0.274 0.000 1.035 158 T CA 0.381 62.400 62.100 -0.135 0.000 0.941 158 T CB -0.544 68.268 68.868 -0.094 0.000 1.026 158 T HN 0.465 nan 8.240 nan 0.000 0.533 159 A N 1.780 124.575 122.820 -0.041 0.000 1.978 159 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 159 A C 1.997 179.582 177.584 0.003 0.000 1.170 159 A CA 1.972 54.014 52.037 0.008 0.000 0.636 159 A CB -0.892 18.195 19.000 0.146 0.000 0.810 159 A HN 0.878 nan 8.150 nan 0.000 0.448 160 H N -0.691 118.393 119.070 0.024 0.000 2.421 160 H HA -0.067 4.489 4.556 -0.001 0.000 0.298 160 H C 1.290 176.331 175.328 -0.479 0.000 1.087 160 H CA 1.383 57.319 56.048 -0.187 0.000 1.330 160 H CB -0.585 29.076 29.762 -0.167 0.000 1.388 160 H HN 0.642 nan 8.280 nan 0.000 0.526 161 E N 1.021 120.689 120.200 -0.887 0.000 2.401 161 E HA -0.017 4.332 4.350 -0.001 0.000 0.199 161 E C 0.640 177.113 176.600 -0.212 0.000 1.023 161 E CA 0.206 56.286 56.400 -0.534 0.000 0.859 161 E CB 0.224 29.649 29.700 -0.460 0.000 0.780 161 E HN 0.547 nan 8.360 nan 0.000 0.523 165 W N 0.038 121.295 121.300 -0.072 0.000 2.825 165 W HA 0.207 4.867 4.660 -0.001 0.000 0.243 165 W C -0.212 176.379 176.519 0.119 0.000 1.293 165 W CA 0.011 57.288 57.345 -0.114 0.000 1.403 165 W CB -0.755 28.489 29.460 -0.359 0.000 1.134 165 W HN 0.054 nan 8.180 nan 0.000 0.666 166 Y N 2.915 123.224 120.300 0.015 0.000 2.320 166 Y HA 0.308 4.858 4.550 -0.001 0.000 0.334 166 Y C -0.228 175.697 175.900 0.042 0.000 1.055 166 Y CA -0.900 57.292 58.100 0.154 0.000 1.143 166 Y CB 0.337 38.785 38.460 -0.020 0.000 1.193 166 Y HN -0.056 nan 8.280 nan 0.000 0.477 167 H N 4.806 123.559 119.070 -0.528 0.000 2.685 167 H HA 0.180 4.736 4.556 -0.001 0.000 0.307 167 H C 0.650 175.609 175.328 -0.615 0.000 1.017 167 H CA -0.307 55.503 56.048 -0.397 0.000 1.237 167 H CB 1.684 31.338 29.762 -0.180 0.000 1.409 167 H HN 0.792 nan 8.280 nan 0.000 0.488 168 S N 2.071 117.562 115.700 -0.349 0.000 2.402 168 S HA -0.102 4.367 4.470 -0.001 0.000 0.233 168 S C 0.676 175.247 174.600 -0.048 0.000 1.030 168 S CA 0.956 59.067 58.200 -0.150 0.000 1.003 168 S CB 0.136 63.356 63.200 0.034 0.000 0.813 168 S HN 0.428 nan 8.310 nan 0.000 0.477 169 S N 0.705 116.390 115.700 -0.025 0.000 2.721 169 S HA 0.579 5.048 4.470 -0.001 0.000 0.264 169 S C -0.955 173.654 174.600 0.015 0.000 1.161 169 S CA -0.528 57.675 58.200 0.006 0.000 1.113 169 S CB 1.014 64.225 63.200 0.018 0.000 1.079 169 S HN 0.198 nan 8.310 nan 0.000 0.479 170 L N 2.948 124.173 121.223 0.004 0.000 2.493 170 L HA 0.528 4.867 4.340 -0.001 0.000 0.265 170 L C 0.331 177.197 176.870 -0.008 0.000 0.954 170 L CA -0.567 54.270 54.840 -0.005 0.000 0.844 170 L CB 2.599 44.633 42.059 -0.042 0.000 1.302 170 L HN 0.673 nan 8.230 nan 0.000 0.405 171 T N -1.546 113.003 114.554 -0.008 0.000 2.824 171 T HA 0.276 4.625 4.350 -0.001 0.000 0.277 171 T C 1.041 175.728 174.700 -0.022 0.000 0.975 171 T CA -0.548 61.543 62.100 -0.015 0.000 0.966 171 T CB 1.661 70.521 68.868 -0.014 0.000 1.054 171 T HN 0.699 nan 8.240 nan 0.000 0.533 172 R N 0.197 120.666 120.500 -0.052 0.000 2.091 172 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 172 R C 2.304 178.588 176.300 -0.028 0.000 1.136 172 R CA 1.966 58.008 56.100 -0.097 0.000 0.959 172 R CB -0.373 29.794 30.300 -0.222 0.000 0.856 172 R HN 0.928 nan 8.270 nan 0.000 0.437 173 E N 0.392 120.581 120.200 -0.018 0.000 2.051 173 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 173 E C 1.635 178.254 176.600 0.031 0.000 0.991 173 E CA 1.648 58.058 56.400 0.016 0.000 0.799 173 E CB 0.040 29.745 29.700 0.008 0.000 0.748 173 E HN 0.491 nan 8.360 nan 0.000 0.449 174 E N 0.166 120.374 120.200 0.013 0.000 2.110 174 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 174 E C 2.007 178.604 176.600 -0.005 0.000 0.988 174 E CA 0.821 57.227 56.400 0.010 0.000 0.804 174 E CB -0.119 29.583 29.700 0.003 0.000 0.745 174 E HN 0.344 nan 8.360 nan 0.000 0.458 175 A N 1.626 124.439 122.820 -0.011 0.000 1.877 175 A HA -0.245 4.074 4.320 -0.001 0.000 0.216 175 A C 1.968 179.539 177.584 -0.021 0.000 1.186 175 A CA 1.460 53.474 52.037 -0.038 0.000 0.620 175 A CB -0.376 18.638 19.000 0.023 0.000 0.822 175 A HN 0.151 nan 8.150 nan 0.000 0.443 176 E N -0.940 119.285 120.200 0.041 0.000 2.106 176 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 176 E C 2.282 178.931 176.600 0.081 0.000 0.984 176 E CA 1.122 57.527 56.400 0.008 0.000 0.806 176 E CB -0.161 29.627 29.700 0.146 0.000 0.750 176 E HN 0.607 nan 8.360 nan 0.000 0.458 177 R N 1.497 122.061 120.500 0.106 0.000 2.096 177 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 177 R C 2.018 178.367 176.300 0.080 0.000 1.127 177 R CA 1.495 57.665 56.100 0.117 0.000 0.968 177 R CB 0.136 30.479 30.300 0.072 0.000 0.861 177 R HN -0.010 nan 8.270 nan 0.000 0.440 178 K N 0.089 120.503 120.400 0.023 0.000 2.062 178 K HA -0.077 4.243 4.320 -0.001 0.000 0.205 178 K C 2.130 178.725 176.600 -0.007 0.000 1.051 178 K CA 1.294 57.584 56.287 0.004 0.000 0.941 178 K CB -0.105 32.372 32.500 -0.038 0.000 0.719 178 K HN 0.209 nan 8.250 nan 0.000 0.440 179 L N -0.186 120.998 121.223 -0.065 0.000 2.093 179 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 179 L C 2.295 179.127 176.870 -0.063 0.000 1.085 179 L CA 1.219 55.993 54.840 -0.110 0.000 0.755 179 L CB -0.434 41.489 42.059 -0.226 0.000 0.904 179 L HN 0.143 nan 8.230 nan 0.000 0.435 180 Y N -0.103 120.202 120.300 0.008 0.000 2.314 180 Y HA -0.027 4.523 4.550 -0.001 0.000 0.293 180 Y C 1.701 177.604 175.900 0.004 0.000 1.129 180 Y CA 0.006 58.109 58.100 0.005 0.000 1.201 180 Y CB -0.267 38.194 38.460 0.002 0.000 0.999 180 Y HN -0.010 nan 8.280 nan 0.000 0.541 181 S N 0.939 116.737 115.700 0.163 0.000 3.036 181 S HA 0.536 5.005 4.470 -0.001 0.000 0.301 181 S C 0.565 175.205 174.600 0.067 0.000 1.205 181 S CA 0.204 58.461 58.200 0.095 0.000 0.999 181 S CB -0.211 63.033 63.200 0.073 0.000 1.337 181 S HN 0.562 nan 8.310 nan 0.000 0.515 182 G N 1.414 110.252 108.800 0.064 0.000 2.399 182 G HA2 0.445 4.404 3.960 -0.001 0.000 0.256 182 G HA3 0.445 4.404 3.960 -0.001 0.000 0.256 182 G C 0.297 175.224 174.900 0.046 0.000 1.236 182 G CA -0.124 45.004 45.100 0.047 0.000 0.914 182 G HN 0.437 nan 8.290 nan 0.000 0.482 183 A N -1.081 121.762 122.820 0.040 0.000 2.066 183 A HA 0.316 4.635 4.320 -0.001 0.000 0.218 183 A C 1.383 178.991 177.584 0.040 0.000 1.157 183 A CA 2.028 54.087 52.037 0.036 0.000 0.670 183 A CB -0.709 18.311 19.000 0.033 0.000 0.804 183 A HN 1.180 nan 8.150 nan 0.000 0.453 184 Q N -0.026 119.803 119.800 0.049 0.000 2.481 184 Q HA -0.165 4.174 4.340 -0.001 0.000 0.272 184 Q C -0.024 175.999 176.000 0.038 0.000 1.157 184 Q CA 0.627 56.462 55.803 0.052 0.000 0.935 184 Q CB -2.532 26.251 28.738 0.075 0.000 1.338 184 Q HN 0.868 nan 8.270 nan 0.000 0.494 185 T N -1.872 112.709 114.554 0.044 0.000 2.919 185 T HA 0.189 4.538 4.350 -0.001 0.000 0.302 185 T C 0.289 175.030 174.700 0.067 0.000 1.031 185 T CA -0.809 61.319 62.100 0.046 0.000 1.127 185 T CB 1.037 69.941 68.868 0.059 0.000 0.952 185 T HN 0.004 nan 8.240 nan 0.000 0.540 186 D N 1.672 122.099 120.400 0.045 0.000 2.488 186 D HA 0.324 4.963 4.640 -0.001 0.000 0.238 186 D C 1.560 178.013 176.300 0.254 0.000 1.138 186 D CA 1.708 55.744 54.000 0.060 0.000 0.873 186 D CB 0.435 41.122 40.800 -0.188 0.000 1.183 186 D HN 1.061 nan 8.370 nan 0.000 0.458 187 G N 1.775 110.775 108.800 0.334 0.000 2.176 187 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.253 187 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.253 187 G C 0.550 175.612 174.900 0.269 0.000 0.979 187 G CA 0.508 45.807 45.100 0.331 0.000 0.641 187 G HN 0.556 nan 8.290 nan 0.000 0.530 188 K N 1.046 121.579 120.400 0.222 0.000 2.447 188 K HA 0.537 4.857 4.320 -0.001 0.000 0.281 188 K C 0.254 176.997 176.600 0.238 0.000 1.031 188 K CA -0.068 56.336 56.287 0.194 0.000 1.019 188 K CB -0.399 32.157 32.500 0.094 0.000 0.918 188 K HN 0.748 nan 8.250 nan 0.000 0.476 189 F N 3.055 123.004 119.950 -0.000 0.000 2.726 189 F HA 0.777 5.303 4.527 -0.001 0.000 0.324 189 F C -1.781 174.037 175.800 0.031 0.000 1.140 189 F CA -1.569 56.420 58.000 -0.019 0.000 0.964 189 F CB 0.999 39.952 39.000 -0.079 0.000 1.399 189 F HN 0.262 nan 8.300 nan 0.000 0.491 190 L N 0.865 122.064 121.223 -0.041 0.000 2.710 190 L HA 0.708 5.047 4.340 -0.001 0.000 0.260 190 L C -2.417 174.572 176.870 0.197 0.000 0.993 190 L CA -0.913 53.908 54.840 -0.031 0.000 0.877 190 L CB 1.751 43.713 42.059 -0.163 0.000 1.461 190 L HN 0.909 nan 8.230 nan 0.000 0.413 191 L N 2.337 123.764 121.223 0.340 0.000 2.346 191 L HA 0.806 5.145 4.340 -0.001 0.000 0.276 191 L C -0.880 176.171 176.870 0.301 0.000 1.006 191 L CA -0.259 54.810 54.840 0.382 0.000 0.817 191 L CB 1.732 44.130 42.059 0.566 0.000 1.272 191 L HN 1.064 nan 8.230 nan 0.000 0.421 192 R N 4.367 125.021 120.500 0.256 0.000 2.698 192 R HA 0.717 5.057 4.340 -0.001 0.000 0.275 192 R C -3.022 173.451 176.300 0.287 0.000 1.001 192 R CA -1.703 54.479 56.100 0.137 0.000 0.896 192 R CB 2.030 32.363 30.300 0.055 0.000 1.218 192 R HN 0.322 nan 8.270 nan 0.000 0.462 193 P HA 0.256 nan 4.420 nan 0.000 0.276 193 P C -0.901 176.411 177.300 0.020 0.000 1.244 193 P CA -0.537 62.668 63.100 0.176 0.000 0.801 193 P CB 1.261 33.085 31.700 0.208 0.000 1.006 194 R N 0.596 121.039 120.500 -0.095 0.000 2.797 194 R HA 0.284 4.624 4.340 -0.001 0.000 0.251 194 R C 1.620 177.883 176.300 -0.062 0.000 1.107 194 R CA -0.876 55.192 56.100 -0.053 0.000 1.084 194 R CB 0.858 31.134 30.300 -0.041 0.000 1.205 194 R HN 0.468 nan 8.270 nan 0.000 0.515 195 K N 1.211 121.590 120.400 -0.035 0.000 2.032 195 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 195 K C -0.352 176.230 176.600 -0.031 0.000 1.048 195 K CA 1.617 57.888 56.287 -0.025 0.000 0.927 195 K CB 0.039 32.530 32.500 -0.015 0.000 0.712 195 K HN 0.424 nan 8.250 nan 0.000 0.441 196 E N 2.049 122.228 120.200 -0.036 0.000 2.257 196 E HA 0.001 4.350 4.350 -0.001 0.000 0.278 196 E C -0.682 175.883 176.600 -0.058 0.000 1.049 196 E CA -0.177 56.205 56.400 -0.031 0.000 0.876 196 E CB 1.164 30.854 29.700 -0.018 0.000 1.035 196 E HN 0.105 nan 8.360 nan 0.000 0.419 197 Q N 1.818 121.594 119.800 -0.039 0.000 2.315 197 Q HA 0.234 4.574 4.340 -0.001 0.000 0.289 197 Q C 0.969 176.949 176.000 -0.034 0.000 1.044 197 Q CA 1.543 57.319 55.803 -0.045 0.000 0.920 197 Q CB 0.480 29.222 28.738 0.007 0.000 1.214 197 Q HN 0.721 nan 8.270 nan 0.000 0.392 198 G N 2.211 110.981 108.800 -0.050 0.000 2.195 198 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.224 198 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.224 198 G C -0.035 174.906 174.900 0.069 0.000 0.990 198 G CA 0.253 45.395 45.100 0.071 0.000 0.639 198 G HN 1.163 nan 8.290 nan 0.000 0.514 199 T N -1.585 112.879 114.554 -0.149 0.000 2.863 199 T HA 0.801 5.151 4.350 -0.001 0.000 0.285 199 T C -0.650 173.858 174.700 -0.321 0.000 1.009 199 T CA -0.780 61.284 62.100 -0.060 0.000 0.989 199 T CB 2.595 71.458 68.868 -0.007 0.000 1.004 199 T HN 0.514 nan 8.240 nan 0.000 0.455 200 Y N 0.181 120.567 120.300 0.143 0.000 2.669 200 Y HA 0.795 5.344 4.550 -0.001 0.000 0.335 200 Y C -0.045 175.936 175.900 0.135 0.000 1.116 200 Y CA -1.371 56.818 58.100 0.147 0.000 1.081 200 Y CB 1.977 40.528 38.460 0.152 0.000 1.297 200 Y HN 1.102 nan 8.280 nan 0.000 0.484 201 A N 1.112 124.121 122.820 0.315 0.000 2.422 201 A HA 0.698 5.017 4.320 -0.001 0.000 0.302 201 A C -2.045 175.689 177.584 0.251 0.000 1.041 201 A CA -0.648 51.538 52.037 0.249 0.000 0.708 201 A CB 1.292 20.409 19.000 0.195 0.000 1.257 201 A HN 0.745 nan 8.150 nan 0.000 0.414 202 L N 2.165 123.536 121.223 0.248 0.000 2.265 202 L HA 0.540 4.879 4.340 -0.001 0.000 0.289 202 L C -0.499 176.519 176.870 0.247 0.000 1.033 202 L CA -0.191 54.779 54.840 0.216 0.000 0.814 202 L CB 1.489 43.632 42.059 0.139 0.000 1.203 202 L HN 0.725 nan 8.230 nan 0.000 0.423 203 S N 6.404 122.215 115.700 0.184 0.000 2.498 203 S HA 0.662 5.132 4.470 -0.001 0.000 0.317 203 S C -0.745 173.893 174.600 0.064 0.000 1.090 203 S CA -0.650 57.579 58.200 0.049 0.000 1.089 203 S CB 1.481 64.698 63.200 0.030 0.000 0.997 203 S HN 0.467 nan 8.310 nan 0.000 0.470 204 L N 1.340 122.598 121.223 0.059 0.000 2.376 204 L HA 0.735 5.075 4.340 -0.001 0.000 0.258 204 L C -0.931 176.002 176.870 0.106 0.000 1.013 204 L CA -0.946 53.967 54.840 0.122 0.000 0.822 204 L CB 1.223 43.383 42.059 0.168 0.000 1.388 204 L HN 0.707 nan 8.230 nan 0.000 0.413 205 I N 2.246 122.877 120.570 0.102 0.000 2.377 205 I HA 0.585 4.754 4.170 -0.001 0.000 0.293 205 I C -1.838 174.406 176.117 0.211 0.000 0.987 205 I CA -0.572 60.787 61.300 0.099 0.000 1.185 205 I CB 1.726 39.704 38.000 -0.036 0.000 1.341 205 I HN 0.723 nan 8.210 nan 0.000 0.455 206 Y N 6.499 126.871 120.300 0.120 0.000 2.362 206 Y HA 0.506 5.055 4.550 -0.001 0.000 0.326 206 Y C 0.300 176.249 175.900 0.081 0.000 1.083 206 Y CA -0.608 57.496 58.100 0.007 0.000 1.073 206 Y CB 1.736 40.119 38.460 -0.128 0.000 1.211 206 Y HN 0.783 nan 8.280 nan 0.000 0.433 207 G N 5.636 114.088 108.800 -0.580 0.000 2.314 207 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.292 207 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.292 207 G C 0.408 175.223 174.900 -0.142 0.000 1.059 207 G CA 0.597 45.420 45.100 -0.462 0.000 0.982 207 G HN 0.910 nan 8.290 nan 0.000 0.505 208 K N -2.046 118.329 120.400 -0.042 0.000 3.088 208 K HA -0.200 4.120 4.320 -0.001 0.000 0.273 208 K C 0.316 177.036 176.600 0.201 0.000 1.111 208 K CA 1.620 57.960 56.287 0.089 0.000 0.803 208 K CB -1.785 30.741 32.500 0.044 0.000 1.226 208 K HN 0.696 nan 8.250 nan 0.000 0.485 209 T N 0.083 114.723 114.554 0.142 0.000 2.886 209 T HA 0.428 4.777 4.350 -0.001 0.000 0.292 209 T C -0.252 174.452 174.700 0.006 0.000 1.012 209 T CA -0.697 61.465 62.100 0.103 0.000 0.982 209 T CB 2.539 71.404 68.868 -0.006 0.000 1.018 209 T HN -0.059 nan 8.240 nan 0.000 0.451 210 V N 3.520 123.328 119.914 -0.176 0.000 2.439 210 V HA 0.426 4.545 4.120 -0.001 0.000 0.282 210 V C -1.001 174.863 176.094 -0.382 0.000 1.039 210 V CA -0.659 61.470 62.300 -0.284 0.000 0.913 210 V CB 0.327 31.858 31.823 -0.487 0.000 0.983 210 V HN 0.796 nan 8.190 nan 0.000 0.460 211 Y N 3.345 123.470 120.300 -0.293 0.000 2.409 211 Y HA 0.585 5.135 4.550 -0.001 0.000 0.339 211 Y C 0.437 176.046 175.900 -0.485 0.000 1.033 211 Y CA -0.707 57.218 58.100 -0.292 0.000 1.094 211 Y CB 1.583 39.976 38.460 -0.111 0.000 1.210 211 Y HN 0.570 nan 8.280 nan 0.000 0.456 212 H N 2.878 121.873 119.070 -0.126 0.000 2.609 212 H HA 0.302 4.857 4.556 -0.001 0.000 0.344 212 H C -1.607 173.589 175.328 -0.221 0.000 1.040 212 H CA -0.910 55.097 56.048 -0.068 0.000 1.216 212 H CB 1.588 31.323 29.762 -0.045 0.000 1.529 212 H HN 0.661 nan 8.280 nan 0.000 0.519 213 Y N 1.663 122.070 120.300 0.178 0.000 2.393 213 Y HA 0.150 4.700 4.550 -0.001 0.000 0.341 213 Y C 0.212 176.187 175.900 0.125 0.000 0.988 213 Y CA -0.806 57.370 58.100 0.126 0.000 1.078 213 Y CB 2.041 40.546 38.460 0.075 0.000 1.203 213 Y HN 0.385 nan 8.280 nan 0.000 0.453 214 L N 5.443 126.815 121.223 0.249 0.000 2.349 214 L HA 0.495 4.835 4.340 -0.001 0.000 0.275 214 L C -0.958 176.037 176.870 0.209 0.000 1.115 214 L CA -0.053 54.904 54.840 0.195 0.000 0.820 214 L CB 0.423 42.564 42.059 0.137 0.000 1.135 214 L HN 0.686 nan 8.230 nan 0.000 0.445 215 I N 4.603 125.310 120.570 0.228 0.000 2.436 215 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 215 I C -0.251 176.047 176.117 0.302 0.000 1.010 215 I CA -0.251 61.200 61.300 0.252 0.000 1.098 215 I CB 2.055 40.205 38.000 0.250 0.000 1.266 215 I HN 0.661 nan 8.210 nan 0.000 0.434 216 S N 4.806 120.659 115.700 0.256 0.000 2.570 216 S HA 0.618 5.087 4.470 -0.001 0.000 0.286 216 S C -0.998 173.708 174.600 0.177 0.000 1.099 216 S CA -0.933 57.399 58.200 0.220 0.000 0.913 216 S CB 2.001 65.278 63.200 0.129 0.000 1.085 216 S HN 0.625 nan 8.310 nan 0.000 0.480 217 Q N 0.734 120.587 119.800 0.088 0.000 2.293 217 Q HA 0.540 4.879 4.340 -0.001 0.000 0.261 217 Q C -0.953 175.005 176.000 -0.070 0.000 0.960 217 Q CA -0.756 54.979 55.803 -0.114 0.000 0.882 217 Q CB 0.843 29.309 28.738 -0.454 0.000 1.275 217 Q HN 0.709 nan 8.270 nan 0.000 0.445 218 D N 2.513 122.870 120.400 -0.070 0.000 2.414 218 D HA -0.040 4.599 4.640 -0.001 0.000 0.259 218 D C 1.006 177.276 176.300 -0.050 0.000 1.269 218 D CA -0.552 53.424 54.000 -0.040 0.000 1.028 218 D CB 0.653 41.438 40.800 -0.026 0.000 1.093 218 D HN 0.635 nan 8.370 nan 0.000 0.545 219 K N -0.323 120.060 120.400 -0.029 0.000 2.211 219 K HA -0.147 4.172 4.320 -0.001 0.000 0.204 219 K C 1.566 178.147 176.600 -0.031 0.000 1.047 219 K CA 1.544 57.816 56.287 -0.024 0.000 0.935 219 K CB -1.020 31.472 32.500 -0.013 0.000 0.728 219 K HN 0.432 nan 8.250 nan 0.000 0.452 220 A N 0.815 123.613 122.820 -0.036 0.000 2.206 220 A HA 0.287 4.607 4.320 -0.001 0.000 0.211 220 A C 1.685 179.238 177.584 -0.053 0.000 1.158 220 A CA 1.026 53.042 52.037 -0.035 0.000 0.761 220 A CB -0.576 18.407 19.000 -0.028 0.000 0.801 220 A HN 0.636 nan 8.150 nan 0.000 0.473 221 G N -0.929 107.816 108.800 -0.091 0.000 2.176 221 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.253 221 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.253 221 G C 0.251 174.993 174.900 -0.265 0.000 0.979 221 G CA 0.470 45.479 45.100 -0.152 0.000 0.641 221 G HN 0.575 nan 8.290 nan 0.000 0.530 222 K N -0.128 120.170 120.400 -0.170 0.000 2.237 222 K HA 0.538 4.858 4.320 -0.001 0.000 0.270 222 K C -0.336 176.167 176.600 -0.162 0.000 1.015 222 K CA -0.360 55.862 56.287 -0.108 0.000 0.949 222 K CB 0.551 33.035 32.500 -0.026 0.000 0.976 222 K HN 0.247 nan 8.250 nan 0.000 0.472 223 Y N 0.556 120.919 120.300 0.105 0.000 2.387 223 Y HA 0.439 4.989 4.550 -0.001 0.000 0.330 223 Y C 0.353 176.355 175.900 0.170 0.000 1.133 223 Y CA -0.627 57.548 58.100 0.125 0.000 1.152 223 Y CB 1.351 39.866 38.460 0.091 0.000 1.215 223 Y HN 0.686 nan 8.280 nan 0.000 0.466 224 C N 0.935 120.417 119.300 0.304 0.000 3.275 224 C HA 0.623 5.083 4.460 -0.001 0.000 0.345 224 C C -1.129 173.971 174.990 0.182 0.000 1.257 224 C CA -1.454 57.705 59.018 0.236 0.000 1.203 224 C CB -0.090 27.723 27.740 0.123 0.000 1.492 224 C HN 0.815 nan 8.230 nan 0.000 0.484 225 I N 2.376 123.038 120.570 0.153 0.000 2.428 225 I HA 0.354 4.523 4.170 -0.001 0.000 0.289 225 I C -1.940 174.245 176.117 0.113 0.000 1.019 225 I CA -1.562 59.820 61.300 0.136 0.000 1.351 225 I CB 1.102 39.163 38.000 0.100 0.000 1.412 225 I HN 0.481 nan 8.210 nan 0.000 0.513 226 P HA -0.097 nan 4.420 nan 0.000 0.257 226 P C -0.266 177.076 177.300 0.069 0.000 1.162 226 P CA 0.732 63.882 63.100 0.085 0.000 0.762 226 P CB 0.135 31.887 31.700 0.086 0.000 0.753 227 E N -0.367 119.861 120.200 0.047 0.000 3.413 227 E HA -0.179 4.170 4.350 -0.001 0.000 0.300 227 E C 0.773 177.385 176.600 0.021 0.000 0.891 227 E CA 0.655 57.073 56.400 0.030 0.000 1.050 227 E CB -1.725 27.996 29.700 0.035 0.000 1.534 227 E HN 0.662 nan 8.360 nan 0.000 0.436 228 G N -0.218 108.597 108.800 0.025 0.000 2.887 228 G HA2 0.553 4.512 3.960 -0.001 0.000 0.277 228 G HA3 0.553 4.512 3.960 -0.001 0.000 0.277 228 G C -0.092 174.782 174.900 -0.042 0.000 1.346 228 G CA -0.212 44.895 45.100 0.012 0.000 1.058 228 G HN -0.010 nan 8.290 nan 0.000 0.535 229 T N 0.853 115.353 114.554 -0.090 0.000 2.932 229 T HA 0.246 4.595 4.350 -0.001 0.000 0.312 229 T C 0.172 174.578 174.700 -0.489 0.000 1.071 229 T CA 0.363 62.261 62.100 -0.336 0.000 1.128 229 T CB 0.554 69.115 68.868 -0.511 0.000 0.984 229 T HN 0.301 nan 8.240 nan 0.000 0.549 230 K N 1.458 121.506 120.400 -0.587 0.000 2.138 230 K HA 0.594 4.914 4.320 -0.001 0.000 0.263 230 K C -1.037 175.126 176.600 -0.728 0.000 0.965 230 K CA -0.469 55.563 56.287 -0.425 0.000 0.868 230 K CB 1.083 33.473 32.500 -0.183 0.000 1.083 230 K HN 0.412 nan 8.250 nan 0.000 0.443 231 F N 0.173 120.120 119.950 -0.004 0.000 2.577 231 F HA 0.198 4.724 4.527 -0.001 0.000 0.318 231 F C 0.905 176.790 175.800 0.141 0.000 1.065 231 F CA -0.894 57.115 58.000 0.016 0.000 0.929 231 F CB 1.512 40.495 39.000 -0.028 0.000 1.237 231 F HN 0.478 nan 8.300 nan 0.000 0.468 232 D N -0.196 120.394 120.400 0.316 0.000 2.234 232 D HA 0.020 4.660 4.640 -0.001 0.000 0.205 232 D C 0.754 177.309 176.300 0.424 0.000 0.962 232 D CA 1.301 55.477 54.000 0.292 0.000 0.855 232 D CB 0.202 41.130 40.800 0.214 0.000 0.951 232 D HN 0.600 nan 8.370 nan 0.000 0.500 233 T N -3.594 111.172 114.554 0.354 0.000 2.883 233 T HA 0.424 4.773 4.350 -0.001 0.000 0.296 233 T C 1.022 175.604 174.700 -0.197 0.000 1.117 233 T CA -0.768 61.433 62.100 0.169 0.000 1.006 233 T CB 1.062 70.082 68.868 0.253 0.000 1.191 233 T HN -0.164 nan 8.240 nan 0.000 0.508 234 L N -0.624 120.268 121.223 -0.552 0.000 2.156 234 L HA 0.131 4.470 4.340 -0.001 0.000 0.208 234 L C 2.228 178.937 176.870 -0.269 0.000 1.095 234 L CA 0.949 55.399 54.840 -0.651 0.000 0.770 234 L CB -0.315 41.136 42.059 -1.014 0.000 0.914 234 L HN 0.789 nan 8.230 nan 0.000 0.439 235 W N 1.061 122.234 121.300 -0.211 0.000 2.358 235 W HA -0.235 4.424 4.660 -0.001 0.000 0.303 235 W C 2.605 178.881 176.519 -0.406 0.000 1.208 235 W CA 1.503 58.760 57.345 -0.146 0.000 1.274 235 W CB 0.036 29.320 29.460 -0.295 0.000 1.138 235 W HN 0.110 nan 8.180 nan 0.000 0.515 236 Q N 0.101 119.844 119.800 -0.095 0.000 2.119 236 Q HA -0.220 4.120 4.340 -0.001 0.000 0.201 236 Q C 2.287 177.992 176.000 -0.492 0.000 0.972 236 Q CA 1.729 57.460 55.803 -0.119 0.000 0.847 236 Q CB -0.568 28.219 28.738 0.083 0.000 0.903 236 Q HN 0.468 nan 8.270 nan 0.000 0.433 237 L N 0.097 120.780 121.223 -0.899 0.000 1.989 237 L HA -0.207 4.132 4.340 -0.001 0.000 0.211 237 L C 2.157 178.435 176.870 -0.987 0.000 1.071 237 L CA 1.193 55.031 54.840 -1.671 0.000 0.749 237 L CB -0.271 41.068 42.059 -1.200 0.000 0.890 237 L HN 0.031 nan 8.230 nan 0.000 0.431 238 V N -0.118 119.294 119.914 -0.838 0.000 2.287 238 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 238 V C 2.555 178.160 176.094 -0.816 0.000 1.053 238 V CA 2.036 63.785 62.300 -0.918 0.000 1.027 238 V CB -0.626 30.401 31.823 -1.328 0.000 0.646 238 V HN 0.467 nan 8.190 nan 0.000 0.447 239 E N -0.927 118.814 120.200 -0.764 0.000 2.150 239 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 239 E C 1.927 178.324 176.600 -0.339 0.000 0.985 239 E CA 1.197 57.237 56.400 -0.599 0.000 0.814 239 E CB -0.381 28.893 29.700 -0.711 0.000 0.752 239 E HN 0.733 nan 8.360 nan 0.000 0.466 240 Y N 0.255 120.312 120.300 -0.405 0.000 2.163 240 Y HA -0.063 4.486 4.550 -0.001 0.000 0.288 240 Y C 1.625 177.352 175.900 -0.288 0.000 1.136 240 Y CA 1.353 59.315 58.100 -0.229 0.000 1.147 240 Y CB -0.010 38.434 38.460 -0.028 0.000 0.987 240 Y HN -0.012 nan 8.280 nan 0.000 0.509 241 L N 0.206 121.263 121.223 -0.277 0.000 2.549 241 L HA -0.144 4.195 4.340 -0.001 0.000 0.229 241 L C 1.978 178.549 176.870 -0.498 0.000 1.158 241 L CA 0.986 55.593 54.840 -0.388 0.000 0.842 241 L CB -0.391 41.403 42.059 -0.441 0.000 0.952 241 L HN 0.197 nan 8.230 nan 0.000 0.452 242 K N 0.014 120.116 120.400 -0.496 0.000 2.243 242 K HA 0.032 4.351 4.320 -0.001 0.000 0.201 242 K C 1.961 178.333 176.600 -0.380 0.000 1.051 242 K CA 0.696 56.708 56.287 -0.458 0.000 0.970 242 K CB 0.204 32.462 32.500 -0.402 0.000 0.755 242 K HN 0.297 nan 8.250 nan 0.000 0.465 243 L N 0.987 121.977 121.223 -0.389 0.000 2.162 243 L HA -0.021 4.319 4.340 -0.001 0.000 0.205 243 L C 0.645 177.277 176.870 -0.396 0.000 1.086 243 L CA 0.678 55.299 54.840 -0.365 0.000 0.778 243 L CB -0.075 41.757 42.059 -0.379 0.000 0.928 243 L HN 0.066 nan 8.230 nan 0.000 0.446 244 K N -1.401 118.719 120.400 -0.468 0.000 2.523 244 K HA 0.572 4.891 4.320 -0.001 0.000 0.257 244 K C 0.157 176.537 176.600 -0.367 0.000 0.932 244 K CA -0.153 55.890 56.287 -0.406 0.000 0.812 244 K CB 2.060 34.311 32.500 -0.416 0.000 1.326 244 K HN -0.169 nan 8.250 nan 0.000 0.433 245 A N 1.650 124.274 122.820 -0.328 0.000 1.908 245 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 245 A C 0.878 178.323 177.584 -0.232 0.000 1.181 245 A CA 2.014 53.865 52.037 -0.310 0.000 0.627 245 A CB -1.038 17.791 19.000 -0.286 0.000 0.818 245 A HN 1.112 nan 8.150 nan 0.000 0.445 246 D N -3.338 116.963 120.400 -0.164 0.000 2.701 246 D HA -0.102 4.537 4.640 -0.001 0.000 0.235 246 D C 0.885 177.138 176.300 -0.078 0.000 1.155 246 D CA 2.071 56.031 54.000 -0.066 0.000 0.649 246 D CB -1.392 39.453 40.800 0.073 0.000 1.050 246 D HN 1.432 nan 8.370 nan 0.000 0.425 247 G N -2.035 106.700 108.800 -0.110 0.000 2.307 247 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.210 247 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.210 247 G C 0.487 175.300 174.900 -0.146 0.000 1.005 247 G CA -0.032 45.012 45.100 -0.094 0.000 0.634 247 G HN 0.515 nan 8.290 nan 0.000 0.496 248 L N 0.876 121.935 121.223 -0.273 0.000 2.464 248 L HA 0.391 4.731 4.340 -0.001 0.000 0.264 248 L C 2.116 178.834 176.870 -0.254 0.000 1.199 248 L CA -0.306 54.299 54.840 -0.392 0.000 0.818 248 L CB 0.357 42.095 42.059 -0.536 0.000 1.102 248 L HN 0.140 nan 8.230 nan 0.000 0.473 249 I N 0.933 121.363 120.570 -0.233 0.000 2.454 249 I HA -0.156 4.013 4.170 -0.001 0.000 0.254 249 I C -0.028 175.789 176.117 -0.499 0.000 1.156 249 I CA 1.380 62.452 61.300 -0.381 0.000 1.433 249 I CB -0.123 37.469 38.000 -0.681 0.000 1.082 249 I HN 0.456 nan 8.210 nan 0.000 0.432 250 Y N -1.040 118.901 120.300 -0.598 0.000 2.620 250 Y HA 0.332 4.881 4.550 -0.001 0.000 0.331 250 Y C -0.356 175.310 175.900 -0.390 0.000 1.173 250 Y CA -1.642 56.133 58.100 -0.542 0.000 1.076 250 Y CB 0.694 38.737 38.460 -0.694 0.000 1.336 250 Y HN 0.053 nan 8.280 nan 0.000 0.459 251 C N 2.899 121.758 119.300 -0.736 0.000 2.520 251 C HA 0.669 5.128 4.460 -0.001 0.000 0.376 251 C C -0.182 174.499 174.990 -0.515 0.000 1.268 251 C CA -1.101 57.564 59.018 -0.587 0.000 2.414 251 C CB -0.155 27.248 27.740 -0.561 0.000 2.521 251 C HN 0.650 nan 8.230 nan 0.000 0.618 252 L N 3.289 124.181 121.223 -0.552 0.000 2.499 252 L HA 0.239 4.579 4.340 -0.001 0.000 0.273 252 L C 1.033 177.669 176.870 -0.389 0.000 1.195 252 L CA 1.098 55.544 54.840 -0.657 0.000 0.882 252 L CB -0.428 40.823 42.059 -1.346 0.000 1.133 252 L HN 0.812 nan 8.230 nan 0.000 0.483 253 K N 2.114 122.466 120.400 -0.081 0.000 3.959 253 K HA 0.305 4.625 4.320 -0.001 0.000 0.251 253 K C -0.250 176.482 176.600 0.220 0.000 1.293 253 K CA -0.232 56.083 56.287 0.047 0.000 1.563 253 K CB -0.081 32.476 32.500 0.095 0.000 2.393 253 K HN 0.459 nan 8.250 nan 0.000 0.488 254 E N 1.296 121.633 120.200 0.229 0.000 2.289 254 E HA 0.373 4.722 4.350 -0.001 0.000 0.278 254 E C -0.774 175.900 176.600 0.124 0.000 1.032 254 E CA -0.395 56.110 56.400 0.176 0.000 0.854 254 E CB 1.281 31.046 29.700 0.108 0.000 1.046 254 E HN 0.346 nan 8.360 nan 0.000 0.409 255 A N 2.574 125.390 122.820 -0.007 0.000 2.363 255 A HA 0.153 4.473 4.320 -0.001 0.000 0.270 255 A C -0.272 177.220 177.584 -0.153 0.000 1.121 255 A CA -0.564 51.274 52.037 -0.332 0.000 0.800 255 A CB 0.599 19.560 19.000 -0.065 0.000 1.052 255 A HN 0.792 nan 8.150 nan 0.000 0.493 256 C N 5.727 124.917 119.300 -0.183 0.000 2.256 256 C HA 0.529 4.988 4.460 -0.001 0.000 0.333 256 C C -2.050 173.013 174.990 0.122 0.000 1.183 256 C CA -2.048 56.963 59.018 -0.013 0.000 1.692 256 C CB -0.827 26.893 27.740 -0.033 0.000 2.274 256 C HN 0.729 nan 8.230 nan 0.000 0.509 257 P HA 0.015 nan 4.420 nan 0.000 0.272 257 P C 0.161 177.431 177.300 -0.050 0.000 1.243 257 P CA 0.201 63.300 63.100 -0.002 0.000 0.803 257 P CB 0.410 32.106 31.700 -0.006 0.000 0.974 258 N N 0.000 118.569 118.700 -0.219 0.000 1.763 258 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 258 N CA 0.000 52.865 53.050 -0.308 0.000 0.885 258 N CB 0.000 38.394 38.487 -0.155 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667