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 1u8f_1_O DATA FIRST_RESID 3 DATA SEQUENCE KVKVGVNGFG RIGRLVTRAA FNSGKVDIVA INDPFIDLNY MVYMFQYDST DATA SEQUENCE HGKFHGTVKA ENGKLVINGN PITIFQERDP SKIKWGDAGA EYVVESTGVF DATA SEQUENCE TTMEKAGAHL QGGAKRVIIS APSADAPMFV MGVNHEKYDN SLKIISNASC DATA SEQUENCE TTNCLAPLAK VIHDNFGIVE GLMTTVHAIT ATQKTVDGPS GKLWRDGRGA DATA SEQUENCE LQNIIPASTG AAKAVGKVIP ELNGKLTGMA FRVPTANVSV VDLTCRLEKP DATA SEQUENCE AKYDDIKKVV KQASEGPLKG ILGYTEHQVV SSDFNSDTHS STFDAGAGIA DATA SEQUENCE LNDHFVKLIS WYDNEFGYSN RVVDLMAHMA SKE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.513 176.600 -0.145 0.000 0.988 3 K CA 0.000 56.225 56.287 -0.104 0.000 0.838 3 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 4 V N 4.094 123.888 119.914 -0.200 0.000 2.655 4 V HA 0.264 4.383 4.120 -0.001 0.000 0.300 4 V C -0.647 175.284 176.094 -0.271 0.000 1.044 4 V CA 0.050 62.161 62.300 -0.315 0.000 1.095 4 V CB 0.544 32.035 31.823 -0.553 0.000 0.952 4 V HN 0.264 nan 8.190 nan 0.000 0.485 5 K N 5.409 125.660 120.400 -0.250 0.000 2.234 5 K HA 0.568 4.888 4.320 -0.001 0.000 0.282 5 K C -0.932 175.565 176.600 -0.172 0.000 1.039 5 K CA -0.449 55.738 56.287 -0.167 0.000 0.928 5 K CB 1.663 34.103 32.500 -0.100 0.000 1.039 5 K HN 0.550 nan 8.250 nan 0.000 0.470 6 V N 1.456 121.295 119.914 -0.125 0.000 2.715 6 V HA 0.552 4.672 4.120 -0.001 0.000 0.310 6 V C 0.299 176.349 176.094 -0.073 0.000 1.054 6 V CA -0.940 61.297 62.300 -0.105 0.000 0.928 6 V CB 2.024 33.789 31.823 -0.096 0.000 1.007 6 V HN 0.940 nan 8.190 nan 0.000 0.437 7 G N 1.760 110.451 108.800 -0.182 0.000 2.452 7 G HA2 0.640 4.599 3.960 -0.001 0.000 0.324 7 G HA3 0.640 4.599 3.960 -0.001 0.000 0.324 7 G C -1.395 173.340 174.900 -0.275 0.000 1.214 7 G CA -0.529 44.456 45.100 -0.191 0.000 0.947 7 G HN 0.545 nan 8.290 nan 0.000 0.478 8 V N 1.935 121.882 119.914 0.055 0.000 2.409 8 V HA 0.318 4.437 4.120 -0.001 0.000 0.291 8 V C -0.479 175.804 176.094 0.316 0.000 1.020 8 V CA -1.102 61.264 62.300 0.110 0.000 0.848 8 V CB 1.579 33.520 31.823 0.196 0.000 0.990 8 V HN 0.712 nan 8.190 nan 0.000 0.430 9 N N 3.488 122.333 118.700 0.241 0.000 2.457 9 N HA 0.634 5.374 4.740 -0.001 0.000 0.250 9 N C -0.056 175.656 175.510 0.338 0.000 0.982 9 N CA 1.002 54.290 53.050 0.396 0.000 0.941 9 N CB 1.246 39.986 38.487 0.422 0.000 1.120 9 N HN 1.145 nan 8.380 nan 0.000 0.505 10 G N 2.700 111.710 108.800 0.350 0.000 3.434 10 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.686 10 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.686 10 G C -0.968 174.156 174.900 0.374 0.000 1.099 10 G CA -0.833 44.464 45.100 0.328 0.000 0.931 10 G HN 0.457 nan 8.290 nan 0.000 0.520 11 F N 3.953 123.996 119.950 0.156 0.000 2.883 11 F HA 0.561 5.087 4.527 -0.001 0.000 0.312 11 F C 1.119 176.985 175.800 0.109 0.000 1.246 11 F CA -0.161 57.914 58.000 0.125 0.000 1.238 11 F CB 0.122 39.182 39.000 0.099 0.000 1.195 11 F HN 0.718 nan 8.300 nan 0.000 0.526 12 G N 0.822 109.669 108.800 0.079 0.000 2.641 12 G HA2 0.174 4.134 3.960 -0.001 0.000 0.239 12 G HA3 0.174 4.134 3.960 -0.001 0.000 0.239 12 G C 1.021 175.884 174.900 -0.060 0.000 1.402 12 G CA -0.391 44.719 45.100 0.018 0.000 1.046 12 G HN 0.107 nan 8.290 nan 0.000 0.565 13 R N -0.762 119.733 120.500 -0.008 0.000 2.094 13 R HA -0.081 4.258 4.340 -0.001 0.000 0.239 13 R C 2.406 178.714 176.300 0.013 0.000 1.137 13 R CA 0.947 57.050 56.100 0.004 0.000 0.943 13 R CB -0.906 29.425 30.300 0.052 0.000 0.850 13 R HN 0.413 nan 8.270 nan 0.000 0.433 14 I N -0.184 120.417 120.570 0.050 0.000 2.286 14 I HA -0.083 4.087 4.170 -0.001 0.000 0.245 14 I C 2.421 178.577 176.117 0.065 0.000 1.104 14 I CA 1.415 62.767 61.300 0.086 0.000 1.397 14 I CB -1.805 36.277 38.000 0.138 0.000 1.072 14 I HN 0.204 nan 8.210 nan 0.000 0.417 15 G N 1.115 109.954 108.800 0.065 0.000 2.446 15 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 15 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 15 G C 1.884 176.798 174.900 0.024 0.000 1.168 15 G CA 0.362 45.527 45.100 0.108 0.000 0.771 15 G HN 0.317 nan 8.290 nan 0.000 0.551 16 R N -0.241 120.107 120.500 -0.254 0.000 2.075 16 R HA 0.138 4.478 4.340 -0.001 0.000 0.232 16 R C 2.590 178.864 176.300 -0.044 0.000 1.126 16 R CA 0.714 56.583 56.100 -0.385 0.000 0.963 16 R CB -0.440 29.485 30.300 -0.625 0.000 0.858 16 R HN 0.334 nan 8.270 nan 0.000 0.435 17 L N 0.342 121.526 121.223 -0.065 0.000 2.217 17 L HA -0.076 4.263 4.340 -0.001 0.000 0.211 17 L C 2.293 179.113 176.870 -0.083 0.000 1.107 17 L CA 0.502 55.286 54.840 -0.093 0.000 0.783 17 L CB -0.207 41.780 42.059 -0.120 0.000 0.919 17 L HN -0.001 nan 8.230 nan 0.000 0.442 18 V N -0.467 119.441 119.914 -0.010 0.000 2.427 18 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 18 V C 2.533 178.658 176.094 0.052 0.000 1.051 18 V CA 2.159 64.453 62.300 -0.011 0.000 1.048 18 V CB -0.471 31.364 31.823 0.019 0.000 0.666 18 V HN 0.455 nan 8.190 nan 0.000 0.456 19 T N -0.472 114.185 114.554 0.172 0.000 2.708 19 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 19 T C 2.091 177.065 174.700 0.455 0.000 1.037 19 T CA 1.378 63.668 62.100 0.316 0.000 1.146 19 T CB -0.218 68.934 68.868 0.473 0.000 0.865 19 T HN 0.372 nan 8.240 nan 0.000 0.435 20 R N 0.779 121.532 120.500 0.422 0.000 2.083 20 R HA -0.036 4.303 4.340 -0.001 0.000 0.237 20 R C 2.837 179.275 176.300 0.230 0.000 1.137 20 R CA 1.409 57.742 56.100 0.388 0.000 0.951 20 R CB -0.571 29.793 30.300 0.108 0.000 0.851 20 R HN 0.381 nan 8.270 nan 0.000 0.434 21 A N 1.132 123.952 122.820 0.000 0.000 1.908 21 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 21 A C 2.367 179.941 177.584 -0.018 0.000 1.181 21 A CA 1.815 53.795 52.037 -0.095 0.000 0.627 21 A CB -0.639 18.230 19.000 -0.219 0.000 0.818 21 A HN 0.436 nan 8.150 nan 0.000 0.445 22 A N -1.128 121.680 122.820 -0.021 0.000 1.883 22 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 22 A C 1.937 179.438 177.584 -0.138 0.000 1.186 22 A CA 1.657 53.615 52.037 -0.131 0.000 0.624 22 A CB -0.769 18.083 19.000 -0.246 0.000 0.822 22 A HN 0.475 nan 8.150 nan 0.000 0.444 23 F N 0.248 120.263 119.950 0.109 0.000 2.325 23 F HA -0.075 4.452 4.527 -0.001 0.000 0.299 23 F C 2.338 178.225 175.800 0.146 0.000 1.090 23 F CA 1.219 59.313 58.000 0.156 0.000 1.392 23 F CB -0.226 38.942 39.000 0.280 0.000 1.053 23 F HN 0.361 nan 8.300 nan 0.000 0.521 24 N N 0.081 118.950 118.700 0.281 0.000 2.250 24 N HA -0.140 4.600 4.740 -0.001 0.000 0.181 24 N C 1.885 177.453 175.510 0.098 0.000 1.017 24 N CA 1.583 54.741 53.050 0.179 0.000 0.866 24 N CB -0.034 38.540 38.487 0.145 0.000 0.985 24 N HN 0.323 nan 8.380 nan 0.000 0.429 25 S N -1.101 114.630 115.700 0.050 0.000 2.458 25 S HA 0.205 4.674 4.470 -0.001 0.000 0.223 25 S C 1.563 176.164 174.600 0.002 0.000 1.019 25 S CA 0.938 59.146 58.200 0.012 0.000 0.937 25 S CB -0.212 62.974 63.200 -0.024 0.000 0.788 25 S HN 0.462 nan 8.310 nan 0.000 0.511 26 G N 1.840 110.635 108.800 -0.009 0.000 2.168 26 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.263 26 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.263 26 G C 0.790 175.655 174.900 -0.060 0.000 0.977 26 G CA 0.731 45.813 45.100 -0.030 0.000 0.659 26 G HN 0.567 nan 8.290 nan 0.000 0.533 27 K N -0.583 119.777 120.400 -0.067 0.000 2.148 27 K HA 0.237 4.557 4.320 -0.001 0.000 0.204 27 K C 1.355 177.897 176.600 -0.096 0.000 1.050 27 K CA 1.585 57.829 56.287 -0.071 0.000 0.942 27 K CB 0.059 32.518 32.500 -0.067 0.000 0.724 27 K HN 0.966 nan 8.250 nan 0.000 0.446 28 V N -2.063 117.773 119.914 -0.130 0.000 3.130 28 V HA 0.427 4.546 4.120 -0.001 0.000 0.310 28 V C -1.688 174.273 176.094 -0.221 0.000 1.158 28 V CA -1.265 60.940 62.300 -0.157 0.000 1.029 28 V CB 2.422 34.160 31.823 -0.142 0.000 1.057 28 V HN -0.126 nan 8.190 nan 0.000 0.436 29 D N 2.806 123.076 120.400 -0.217 0.000 2.425 29 D HA 0.473 5.113 4.640 -0.001 0.000 0.240 29 D C -0.429 175.728 176.300 -0.239 0.000 1.080 29 D CA -0.175 53.669 54.000 -0.260 0.000 0.836 29 D CB 1.945 42.650 40.800 -0.158 0.000 1.125 29 D HN 0.455 nan 8.370 nan 0.000 0.525 30 I N 2.773 123.135 120.570 -0.346 0.000 2.452 30 I HA -0.038 4.132 4.170 -0.001 0.000 0.287 30 I C 1.605 177.698 176.117 -0.040 0.000 1.079 30 I CA 0.071 61.272 61.300 -0.165 0.000 1.387 30 I CB 0.942 38.866 38.000 -0.127 0.000 1.404 30 I HN 0.245 nan 8.210 nan 0.000 0.522 31 V N 3.169 123.088 119.914 0.008 0.000 3.548 31 V HA 0.696 4.815 4.120 -0.001 0.000 0.279 31 V C 0.442 176.582 176.094 0.076 0.000 1.446 31 V CA 0.233 62.557 62.300 0.040 0.000 1.023 31 V CB 0.474 32.317 31.823 0.034 0.000 0.820 31 V HN 0.733 nan 8.190 nan 0.000 0.438 32 A N 0.218 123.124 122.820 0.144 0.000 2.589 32 A HA 0.877 5.197 4.320 -0.001 0.000 0.296 32 A C -1.358 176.411 177.584 0.309 0.000 1.062 32 A CA -0.498 51.672 52.037 0.222 0.000 0.686 32 A CB 1.743 21.034 19.000 0.485 0.000 1.282 32 A HN 0.318 nan 8.150 nan 0.000 0.404 33 I N 1.258 121.937 120.570 0.182 0.000 2.619 33 I HA 0.389 4.558 4.170 -0.001 0.000 0.292 33 I C -0.741 175.472 176.117 0.160 0.000 1.100 33 I CA -0.620 60.785 61.300 0.175 0.000 1.043 33 I CB 2.647 40.571 38.000 -0.127 0.000 1.239 33 I HN 0.736 nan 8.210 nan 0.000 0.420 34 N N 3.923 122.788 118.700 0.275 0.000 2.296 34 N HA 0.471 5.211 4.740 -0.001 0.000 0.294 34 N C -1.832 173.784 175.510 0.178 0.000 1.033 34 N CA -0.329 52.832 53.050 0.185 0.000 0.839 34 N CB 1.725 40.282 38.487 0.116 0.000 1.395 34 N HN 0.534 nan 8.380 nan 0.000 0.479 35 D N 3.671 124.129 120.400 0.097 0.000 2.419 35 D HA 0.218 4.858 4.640 -0.001 0.000 0.219 35 D C -2.375 173.917 176.300 -0.014 0.000 1.349 35 D CA -1.197 52.864 54.000 0.102 0.000 0.964 35 D CB 2.144 43.056 40.800 0.186 0.000 1.463 35 D HN 0.293 nan 8.370 nan 0.000 0.573 36 P HA 0.056 nan 4.420 nan 0.000 0.226 36 P C 0.878 177.924 177.300 -0.423 0.000 1.153 36 P CA 0.685 63.542 63.100 -0.404 0.000 0.777 36 P CB 0.083 31.373 31.700 -0.683 0.000 0.794 37 F N -1.662 118.370 119.950 0.137 0.000 2.731 37 F HA 0.269 4.796 4.527 -0.001 0.000 0.298 37 F C 1.106 177.027 175.800 0.203 0.000 1.106 37 F CA -0.187 57.904 58.000 0.151 0.000 1.329 37 F CB -0.147 38.942 39.000 0.148 0.000 1.100 37 F HN -0.246 nan 8.300 nan 0.000 0.592 38 I N 1.918 122.677 120.570 0.316 0.000 2.382 38 I HA 0.198 4.367 4.170 -0.001 0.000 0.285 38 I C -0.639 175.605 176.117 0.212 0.000 1.007 38 I CA -1.063 60.428 61.300 0.318 0.000 1.142 38 I CB 0.810 38.943 38.000 0.221 0.000 1.289 38 I HN -0.053 nan 8.210 nan 0.000 0.453 39 D N 5.449 125.998 120.400 0.247 0.000 2.383 39 D HA 0.036 4.676 4.640 -0.001 0.000 0.248 39 D C 1.047 177.416 176.300 0.114 0.000 1.170 39 D CA -0.630 53.452 54.000 0.136 0.000 0.977 39 D CB 1.028 41.897 40.800 0.116 0.000 1.120 39 D HN 0.320 nan 8.370 nan 0.000 0.481 40 L N 0.885 122.130 121.223 0.037 0.000 1.997 40 L HA -0.258 4.081 4.340 -0.001 0.000 0.216 40 L C 1.561 178.470 176.870 0.065 0.000 1.074 40 L CA 2.039 56.880 54.840 0.001 0.000 0.763 40 L CB -1.222 40.817 42.059 -0.032 0.000 0.890 40 L HN 0.407 nan 8.230 nan 0.000 0.434 41 N N -1.548 117.212 118.700 0.100 0.000 2.223 41 N HA -0.238 4.502 4.740 -0.001 0.000 0.185 41 N C 1.857 177.527 175.510 0.267 0.000 1.016 41 N CA 1.413 54.547 53.050 0.140 0.000 0.863 41 N CB -0.522 38.026 38.487 0.102 0.000 0.983 41 N HN 0.484 nan 8.380 nan 0.000 0.429 42 Y N 1.357 121.732 120.300 0.124 0.000 2.314 42 Y HA 0.106 4.655 4.550 -0.001 0.000 0.293 42 Y C 2.176 178.249 175.900 0.288 0.000 1.129 42 Y CA 0.766 58.987 58.100 0.201 0.000 1.201 42 Y CB -0.315 38.247 38.460 0.170 0.000 0.999 42 Y HN -0.021 nan 8.280 nan 0.000 0.541 43 M N -1.604 118.145 119.600 0.249 0.000 2.159 43 M HA -0.208 4.271 4.480 -0.001 0.000 0.263 43 M C 2.047 178.516 176.300 0.281 0.000 1.063 43 M CA 1.396 56.820 55.300 0.206 0.000 1.110 43 M CB -0.485 32.054 32.600 -0.102 0.000 1.374 43 M HN 0.019 nan 8.290 nan 0.000 0.411 44 V N -0.377 119.663 119.914 0.210 0.000 2.255 44 V HA -0.320 3.799 4.120 -0.001 0.000 0.247 44 V C 2.139 178.406 176.094 0.288 0.000 1.051 44 V CA 2.233 64.653 62.300 0.199 0.000 1.018 44 V CB -0.943 30.976 31.823 0.159 0.000 0.641 44 V HN 0.460 nan 8.190 nan 0.000 0.445 45 Y N 0.086 120.536 120.300 0.250 0.000 2.145 45 Y HA -0.259 4.291 4.550 -0.001 0.000 0.286 45 Y C 2.504 178.574 175.900 0.282 0.000 1.145 45 Y CA 2.038 60.325 58.100 0.312 0.000 1.148 45 Y CB -0.206 38.485 38.460 0.384 0.000 0.981 45 Y HN 0.145 nan 8.280 nan 0.000 0.507 46 M N -1.345 118.363 119.600 0.180 0.000 2.213 46 M HA -0.165 4.315 4.480 -0.001 0.000 0.263 46 M C 1.963 178.255 176.300 -0.014 0.000 1.062 46 M CA 1.745 57.038 55.300 -0.013 0.000 1.105 46 M CB -0.433 32.151 32.600 -0.027 0.000 1.385 46 M HN 0.424 nan 8.290 nan 0.000 0.417 47 F N 0.757 120.698 119.950 -0.015 0.000 2.234 47 F HA -0.151 4.376 4.527 -0.001 0.000 0.296 47 F C 2.603 178.321 175.800 -0.137 0.000 1.089 47 F CA 1.390 59.343 58.000 -0.078 0.000 1.343 47 F CB -0.063 38.955 39.000 0.030 0.000 1.040 47 F HN 0.106 nan 8.300 nan 0.000 0.498 48 Q N -0.625 119.133 119.800 -0.069 0.000 2.079 48 Q HA -0.142 4.197 4.340 -0.001 0.000 0.200 48 Q C -0.515 175.215 176.000 -0.450 0.000 0.974 48 Q CA 1.194 56.846 55.803 -0.251 0.000 0.840 48 Q CB -0.115 28.442 28.738 -0.302 0.000 0.898 48 Q HN 0.393 nan 8.270 nan 0.000 0.430 49 Y N 0.571 120.751 120.300 -0.200 0.000 2.341 49 Y HA 0.408 4.958 4.550 -0.001 0.000 0.337 49 Y C -0.834 174.940 175.900 -0.210 0.000 1.014 49 Y CA -1.230 56.745 58.100 -0.209 0.000 1.111 49 Y CB 1.653 39.928 38.460 -0.308 0.000 1.194 49 Y HN -0.025 nan 8.280 nan 0.000 0.462 50 D N 1.144 121.561 120.400 0.027 0.000 2.736 50 D HA 0.180 4.819 4.640 -0.001 0.000 0.243 50 D C -0.022 176.276 176.300 -0.002 0.000 1.304 50 D CA -0.091 53.904 54.000 -0.009 0.000 0.934 50 D CB 1.930 42.726 40.800 -0.006 0.000 1.382 50 D HN 0.556 nan 8.370 nan 0.000 0.571 51 S N 1.529 117.220 115.700 -0.016 0.000 2.400 51 S HA -0.116 4.354 4.470 -0.001 0.000 0.232 51 S C 1.705 176.251 174.600 -0.091 0.000 1.025 51 S CA 1.351 59.532 58.200 -0.033 0.000 0.993 51 S CB 0.213 63.399 63.200 -0.023 0.000 0.808 51 S HN 0.573 nan 8.310 nan 0.000 0.478 52 T N 0.318 114.777 114.554 -0.158 0.000 2.939 52 T HA 0.056 4.406 4.350 -0.001 0.000 0.254 52 T C 1.110 175.496 174.700 -0.524 0.000 1.041 52 T CA 0.670 62.552 62.100 -0.363 0.000 1.142 52 T CB -0.130 68.436 68.868 -0.503 0.000 0.874 52 T HN 0.465 nan 8.240 nan 0.000 0.452 53 H N 0.467 119.511 119.070 -0.042 0.000 2.594 53 H HA 0.462 5.018 4.556 -0.001 0.000 0.279 53 H C 1.385 176.657 175.328 -0.093 0.000 1.042 53 H CA 0.385 56.384 56.048 -0.082 0.000 1.177 53 H CB 0.066 29.830 29.762 0.003 0.000 1.524 53 H HN 0.496 nan 8.280 nan 0.000 0.537 54 G N 1.751 110.549 108.800 -0.003 0.000 2.829 54 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.628 54 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.628 54 G C -0.300 174.601 174.900 0.002 0.000 1.412 54 G CA -0.376 44.725 45.100 0.002 0.000 0.864 54 G HN 0.375 nan 8.290 nan 0.000 0.544 55 K N -0.681 119.738 120.400 0.031 0.000 2.355 55 K HA 0.411 4.730 4.320 -0.001 0.000 0.270 55 K C 0.547 177.142 176.600 -0.007 0.000 1.003 55 K CA -0.507 55.777 56.287 -0.004 0.000 0.957 55 K CB 0.194 32.708 32.500 0.024 0.000 0.939 55 K HN 0.668 nan 8.250 nan 0.000 0.482 56 F N 4.005 123.837 119.950 -0.197 0.000 2.572 56 F HA 0.009 4.536 4.527 -0.001 0.000 0.370 56 F C -0.089 175.743 175.800 0.054 0.000 1.103 56 F CA 0.258 58.154 58.000 -0.172 0.000 1.286 56 F CB 0.322 39.180 39.000 -0.237 0.000 1.105 56 F HN 0.546 nan 8.300 nan 0.000 0.583 57 H N 5.284 123.771 119.070 -0.972 0.000 3.008 57 H HA 0.500 5.056 4.556 -0.001 0.000 0.268 57 H C 0.633 175.342 175.328 -1.033 0.000 1.323 57 H CA -0.074 55.533 56.048 -0.735 0.000 1.401 57 H CB -0.213 29.291 29.762 -0.431 0.000 1.556 57 H HN 0.925 nan 8.280 nan 0.000 0.502 58 G N 1.506 110.018 108.800 -0.481 0.000 2.320 58 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.274 58 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.274 58 G C -0.656 174.350 174.900 0.176 0.000 1.324 58 G CA -0.535 44.470 45.100 -0.159 0.000 0.957 58 G HN 0.448 nan 8.290 nan 0.000 0.481 59 T N -2.434 112.283 114.554 0.273 0.000 2.895 59 T HA 0.763 5.113 4.350 -0.001 0.000 0.283 59 T C -0.746 174.071 174.700 0.196 0.000 1.014 59 T CA -0.351 61.873 62.100 0.207 0.000 1.037 59 T CB 1.951 70.875 68.868 0.093 0.000 1.006 59 T HN 1.998 nan 8.240 nan 0.000 0.468 60 V N 3.253 123.235 119.914 0.112 0.000 2.655 60 V HA 0.766 4.886 4.120 -0.001 0.000 0.301 60 V C -1.363 174.734 176.094 0.005 0.000 1.082 60 V CA -0.649 61.645 62.300 -0.010 0.000 0.899 60 V CB 1.372 33.199 31.823 0.006 0.000 1.014 60 V HN 1.311 nan 8.190 nan 0.000 0.429 61 K N 5.264 125.644 120.400 -0.034 0.000 2.555 61 K HA 0.928 5.248 4.320 -0.001 0.000 0.279 61 K C -1.176 175.405 176.600 -0.032 0.000 0.986 61 K CA -0.632 55.651 56.287 -0.007 0.000 0.880 61 K CB 2.315 34.818 32.500 0.006 0.000 1.474 61 K HN 0.931 nan 8.250 nan 0.000 0.433 62 A N 1.170 123.983 122.820 -0.010 0.000 2.260 62 A HA 0.424 4.744 4.320 -0.001 0.000 0.314 62 A C -0.982 176.589 177.584 -0.022 0.000 1.257 62 A CA -0.368 51.655 52.037 -0.024 0.000 0.871 62 A CB 0.525 19.524 19.000 -0.003 0.000 1.166 62 A HN 0.757 nan 8.150 nan 0.000 0.522 63 E N 2.992 123.170 120.200 -0.036 0.000 2.274 63 E HA 0.285 4.635 4.350 -0.001 0.000 0.269 63 E C -0.724 175.854 176.600 -0.037 0.000 0.891 63 E CA -0.686 55.697 56.400 -0.029 0.000 0.784 63 E CB 0.532 30.217 29.700 -0.025 0.000 1.225 63 E HN 0.696 nan 8.360 nan 0.000 0.412 64 N N 3.143 121.825 118.700 -0.030 0.000 2.721 64 N HA -0.243 4.497 4.740 -0.001 0.000 0.249 64 N C 0.601 176.082 175.510 -0.049 0.000 1.072 64 N CA 1.507 54.537 53.050 -0.034 0.000 0.710 64 N CB -1.264 37.204 38.487 -0.032 0.000 0.993 64 N HN 1.002 nan 8.380 nan 0.000 0.547 65 G N -1.705 107.063 108.800 -0.053 0.000 2.179 65 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.260 65 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.260 65 G C -0.015 174.822 174.900 -0.105 0.000 0.977 65 G CA 0.881 45.938 45.100 -0.073 0.000 0.641 65 G HN 0.408 nan 8.290 nan 0.000 0.533 66 K N -0.464 119.877 120.400 -0.099 0.000 2.208 66 K HA 0.665 4.984 4.320 -0.001 0.000 0.247 66 K C -0.531 175.996 176.600 -0.122 0.000 0.953 66 K CA -1.177 55.036 56.287 -0.123 0.000 0.837 66 K CB 2.321 34.759 32.500 -0.102 0.000 1.131 66 K HN 0.222 nan 8.250 nan 0.000 0.431 67 L N 2.370 123.498 121.223 -0.158 0.000 2.261 67 L HA 0.222 4.562 4.340 -0.001 0.000 0.289 67 L C -1.046 175.718 176.870 -0.177 0.000 1.059 67 L CA -0.357 54.373 54.840 -0.184 0.000 0.816 67 L CB 0.905 42.803 42.059 -0.268 0.000 1.191 67 L HN 0.248 nan 8.230 nan 0.000 0.431 68 V N 7.347 127.169 119.914 -0.153 0.000 2.328 68 V HA 0.413 4.532 4.120 -0.001 0.000 0.278 68 V C 0.225 176.198 176.094 -0.201 0.000 1.021 68 V CA -0.367 61.851 62.300 -0.138 0.000 0.838 68 V CB 1.001 32.778 31.823 -0.076 0.000 0.999 68 V HN 0.580 nan 8.190 nan 0.000 0.447 69 I N 4.889 125.272 120.570 -0.312 0.000 2.355 69 I HA 0.433 4.602 4.170 -0.001 0.000 0.288 69 I C 0.361 176.291 176.117 -0.311 0.000 0.999 69 I CA -0.566 60.440 61.300 -0.490 0.000 1.163 69 I CB 1.332 38.630 38.000 -1.170 0.000 1.316 69 I HN 0.609 nan 8.210 nan 0.000 0.454 70 N N 5.194 123.850 118.700 -0.075 0.000 2.721 70 N HA -0.210 4.530 4.740 -0.001 0.000 0.249 70 N C 0.930 176.456 175.510 0.027 0.000 1.072 70 N CA 1.371 54.439 53.050 0.030 0.000 0.710 70 N CB -0.925 37.618 38.487 0.093 0.000 0.993 70 N HN 1.159 nan 8.380 nan 0.000 0.547 71 G N -1.359 107.441 108.800 -0.000 0.000 2.179 71 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.260 71 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.260 71 G C -0.118 174.796 174.900 0.023 0.000 0.977 71 G CA 0.246 45.354 45.100 0.013 0.000 0.641 71 G HN 0.500 nan 8.290 nan 0.000 0.533 72 N N 2.320 121.040 118.700 0.034 0.000 2.439 72 N HA 0.371 5.111 4.740 -0.001 0.000 0.249 72 N C -2.695 172.835 175.510 0.032 0.000 1.003 72 N CA -0.985 52.117 53.050 0.086 0.000 0.942 72 N CB 2.015 40.665 38.487 0.272 0.000 1.115 72 N HN 0.244 nan 8.380 nan 0.000 0.505 73 P HA 0.257 nan 4.420 nan 0.000 0.276 73 P C -0.403 176.883 177.300 -0.022 0.000 1.243 73 P CA -0.018 63.068 63.100 -0.025 0.000 0.768 73 P CB 1.027 32.711 31.700 -0.026 0.000 0.856 74 I N 2.591 123.123 120.570 -0.063 0.000 2.406 74 I HA 0.196 4.366 4.170 -0.001 0.000 0.290 74 I C 0.629 176.658 176.117 -0.146 0.000 0.999 74 I CA -0.563 60.693 61.300 -0.072 0.000 1.124 74 I CB 1.814 39.767 38.000 -0.078 0.000 1.289 74 I HN 0.149 nan 8.210 nan 0.000 0.441 75 T N 6.599 121.053 114.554 -0.168 0.000 2.870 75 T HA 0.332 4.682 4.350 -0.001 0.000 0.300 75 T C 0.084 174.489 174.700 -0.491 0.000 0.989 75 T CA -0.036 61.862 62.100 -0.336 0.000 1.139 75 T CB 0.369 69.017 68.868 -0.366 0.000 0.920 75 T HN 0.164 nan 8.240 nan 0.000 0.537 76 I N 4.092 124.334 120.570 -0.546 0.000 2.377 76 I HA 0.466 4.635 4.170 -0.001 0.000 0.293 76 I C -0.391 175.364 176.117 -0.603 0.000 0.987 76 I CA -0.861 60.155 61.300 -0.473 0.000 1.185 76 I CB 0.977 38.806 38.000 -0.285 0.000 1.341 76 I HN 0.494 nan 8.210 nan 0.000 0.455 77 F N 4.018 123.874 119.950 -0.156 0.000 2.556 77 F HA 0.497 5.024 4.527 -0.001 0.000 0.327 77 F C 0.666 176.380 175.800 -0.144 0.000 1.059 77 F CA -0.641 57.249 58.000 -0.184 0.000 0.953 77 F CB 1.388 40.202 39.000 -0.311 0.000 1.227 77 F HN 0.300 nan 8.300 nan 0.000 0.478 78 Q N 1.535 121.382 119.800 0.079 0.000 2.805 78 Q HA 0.202 4.542 4.340 -0.001 0.000 0.360 78 Q C -1.108 174.861 176.000 -0.051 0.000 0.832 78 Q CA -0.256 55.540 55.803 -0.012 0.000 1.020 78 Q CB 1.353 30.077 28.738 -0.024 0.000 1.444 78 Q HN 0.541 nan 8.270 nan 0.000 0.391 79 E N 0.663 120.826 120.200 -0.062 0.000 2.175 79 E HA 0.303 4.653 4.350 -0.001 0.000 0.278 79 E C 0.632 177.186 176.600 -0.077 0.000 0.969 79 E CA -0.382 55.961 56.400 -0.095 0.000 0.796 79 E CB 1.690 31.293 29.700 -0.161 0.000 1.104 79 E HN 0.207 nan 8.360 nan 0.000 0.395 80 R N 0.796 121.253 120.500 -0.071 0.000 2.161 80 R HA -0.032 4.307 4.340 -0.001 0.000 0.213 80 R C 0.170 176.505 176.300 0.058 0.000 1.055 80 R CA 0.520 56.613 56.100 -0.013 0.000 0.996 80 R CB 0.260 30.555 30.300 -0.009 0.000 0.901 80 R HN 0.323 nan 8.270 nan 0.000 0.456 81 D N 0.394 120.780 120.400 -0.024 0.000 2.373 81 D HA 0.133 4.773 4.640 -0.001 0.000 0.227 81 D C -1.920 174.270 176.300 -0.183 0.000 1.091 81 D CA -2.626 51.326 54.000 -0.080 0.000 0.840 81 D CB 1.703 42.462 40.800 -0.068 0.000 1.060 81 D HN -0.238 nan 8.370 nan 0.000 0.502 82 P HA -0.207 nan 4.420 nan 0.000 0.216 82 P C 1.204 178.333 177.300 -0.285 0.000 1.154 82 P CA 1.405 64.255 63.100 -0.417 0.000 0.865 82 P CB 0.066 31.191 31.700 -0.958 0.000 0.789 83 S N -1.643 113.901 115.700 -0.260 0.000 2.507 83 S HA -0.066 4.404 4.470 -0.001 0.000 0.235 83 S C 1.523 176.033 174.600 -0.151 0.000 0.988 83 S CA 0.853 58.953 58.200 -0.167 0.000 0.944 83 S CB -0.714 62.405 63.200 -0.134 0.000 0.762 83 S HN 0.072 nan 8.310 nan 0.000 0.526 84 K N 0.772 121.060 120.400 -0.187 0.000 2.374 84 K HA 0.386 4.706 4.320 -0.001 0.000 0.196 84 K C 0.228 176.623 176.600 -0.341 0.000 1.023 84 K CA -0.104 56.060 56.287 -0.205 0.000 1.103 84 K CB 0.002 32.405 32.500 -0.162 0.000 0.848 84 K HN 0.504 nan 8.250 nan 0.000 0.528 85 I N 2.212 122.503 120.570 -0.465 0.000 2.452 85 I HA 0.013 4.182 4.170 -0.001 0.000 0.287 85 I C 0.309 175.854 176.117 -0.955 0.000 1.079 85 I CA -0.280 60.454 61.300 -0.944 0.000 1.387 85 I CB 0.410 37.655 38.000 -1.259 0.000 1.404 85 I HN -0.354 nan 8.210 nan 0.000 0.522 86 K N 6.259 126.003 120.400 -1.094 0.000 2.737 86 K HA 0.076 4.396 4.320 -0.001 0.000 0.251 86 K C 0.266 176.632 176.600 -0.390 0.000 1.280 86 K CA 0.153 56.097 56.287 -0.570 0.000 1.219 86 K CB -0.375 31.937 32.500 -0.313 0.000 1.587 86 K HN 0.529 nan 8.250 nan 0.000 0.279 87 W N -0.159 121.018 121.300 -0.205 0.000 2.338 87 W HA -0.167 4.493 4.660 -0.001 0.000 0.304 87 W C 2.200 178.735 176.519 0.027 0.000 1.212 87 W CA 0.979 58.305 57.345 -0.032 0.000 1.264 87 W CB -0.257 29.194 29.460 -0.016 0.000 1.142 87 W HN 0.535 nan 8.180 nan 0.000 0.512 88 G N 0.305 109.247 108.800 0.236 0.000 2.440 88 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 88 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 88 G C 1.036 176.008 174.900 0.119 0.000 1.154 88 G CA 1.561 46.750 45.100 0.148 0.000 0.767 88 G HN 0.121 nan 8.290 nan 0.000 0.552 89 D N 0.924 121.386 120.400 0.104 0.000 2.182 89 D HA -0.017 4.623 4.640 -0.001 0.000 0.201 89 D C 2.589 178.967 176.300 0.130 0.000 0.986 89 D CA 1.205 55.264 54.000 0.097 0.000 0.847 89 D CB -0.282 40.571 40.800 0.088 0.000 0.942 89 D HN 0.348 nan 8.370 nan 0.000 0.467 90 A N -0.663 122.281 122.820 0.206 0.000 2.251 90 A HA 0.437 4.756 4.320 -0.001 0.000 0.209 90 A C 1.786 179.463 177.584 0.155 0.000 1.187 90 A CA 1.018 53.178 52.037 0.206 0.000 0.823 90 A CB -0.136 19.072 19.000 0.346 0.000 0.846 90 A HN 0.243 nan 8.150 nan 0.000 0.486 91 G N -1.807 107.075 108.800 0.137 0.000 2.159 91 G HA2 0.044 4.004 3.960 -0.001 0.000 0.256 91 G HA3 0.044 4.004 3.960 -0.001 0.000 0.256 91 G C 0.416 175.363 174.900 0.078 0.000 0.977 91 G CA 0.236 45.386 45.100 0.084 0.000 0.652 91 G HN 1.628 nan 8.290 nan 0.000 0.531 92 A N 0.134 123.048 122.820 0.156 0.000 2.410 92 A HA 0.639 4.958 4.320 -0.001 0.000 0.292 92 A C 1.106 178.703 177.584 0.023 0.000 1.232 92 A CA 0.954 53.050 52.037 0.099 0.000 0.893 92 A CB 0.118 19.257 19.000 0.231 0.000 1.131 92 A HN 0.562 nan 8.150 nan 0.000 0.530 93 E N 1.611 121.779 120.200 -0.054 0.000 2.060 93 E HA -0.026 4.324 4.350 -0.001 0.000 0.189 93 E C -0.500 176.157 176.600 0.094 0.000 0.974 93 E CA 0.825 57.198 56.400 -0.046 0.000 0.808 93 E CB 0.035 29.608 29.700 -0.212 0.000 0.768 93 E HN 0.761 nan 8.360 nan 0.000 0.453 94 Y N 0.243 120.446 120.300 -0.162 0.000 2.387 94 Y HA 0.432 4.982 4.550 -0.001 0.000 0.336 94 Y C -0.043 175.645 175.900 -0.354 0.000 1.067 94 Y CA -1.742 56.232 58.100 -0.211 0.000 1.114 94 Y CB 1.429 39.785 38.460 -0.173 0.000 1.208 94 Y HN -0.290 nan 8.280 nan 0.000 0.458 95 V N 3.598 123.340 119.914 -0.287 0.000 2.487 95 V HA 0.386 4.505 4.120 -0.001 0.000 0.298 95 V C -0.659 175.203 176.094 -0.386 0.000 1.028 95 V CA -1.012 60.927 62.300 -0.601 0.000 0.860 95 V CB 2.076 33.238 31.823 -1.102 0.000 0.991 95 V HN 0.480 nan 8.190 nan 0.000 0.427 96 V N 3.907 123.640 119.914 -0.301 0.000 2.368 96 V HA 0.315 4.435 4.120 -0.001 0.000 0.266 96 V C 0.190 176.228 176.094 -0.093 0.000 1.045 96 V CA -0.467 61.751 62.300 -0.136 0.000 0.899 96 V CB 1.367 33.157 31.823 -0.054 0.000 1.006 96 V HN 0.905 nan 8.190 nan 0.000 0.470 97 E N 4.241 124.429 120.200 -0.021 0.000 2.001 97 E HA 0.228 4.578 4.350 -0.001 0.000 0.279 97 E C 0.646 177.350 176.600 0.173 0.000 1.045 97 E CA -0.101 56.373 56.400 0.123 0.000 0.833 97 E CB 0.668 30.502 29.700 0.223 0.000 1.077 97 E HN 0.681 nan 8.360 nan 0.000 0.397 98 S N 1.306 117.121 115.700 0.191 0.000 2.741 98 S HA 0.025 4.495 4.470 -0.001 0.000 0.247 98 S C 1.110 175.817 174.600 0.179 0.000 1.050 98 S CA 0.099 58.404 58.200 0.176 0.000 1.025 98 S CB -0.117 63.181 63.200 0.162 0.000 0.897 98 S HN 0.435 nan 8.310 nan 0.000 0.508 99 T N -2.358 112.323 114.554 0.213 0.000 3.043 99 T HA 0.389 4.739 4.350 -0.001 0.000 0.263 99 T C 1.843 176.579 174.700 0.060 0.000 1.094 99 T CA 1.026 63.226 62.100 0.166 0.000 1.127 99 T CB -0.597 68.397 68.868 0.209 0.000 0.905 99 T HN 1.312 nan 8.240 nan 0.000 0.490 100 G N 0.731 109.562 108.800 0.052 0.000 2.179 100 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.260 100 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.260 100 G C 0.819 175.671 174.900 -0.080 0.000 0.977 100 G CA 0.618 45.719 45.100 0.002 0.000 0.641 100 G HN 1.515 nan 8.290 nan 0.000 0.533 101 V N -3.560 116.213 119.914 -0.235 0.000 3.380 101 V HA 0.726 4.846 4.120 -0.001 0.000 0.307 101 V C 0.461 176.205 176.094 -0.582 0.000 1.434 101 V CA 0.014 62.048 62.300 -0.443 0.000 1.075 101 V CB -0.380 31.078 31.823 -0.608 0.000 0.954 101 V HN 0.382 nan 8.190 nan 0.000 0.444 102 F N 1.461 121.466 119.950 0.092 0.000 2.566 102 F HA 0.430 4.956 4.527 -0.001 0.000 0.347 102 F C 1.403 177.254 175.800 0.084 0.000 1.515 102 F CA -0.175 57.874 58.000 0.082 0.000 1.103 102 F CB 0.537 39.596 39.000 0.098 0.000 1.385 102 F HN 0.112 nan 8.300 nan 0.000 0.560 103 T N -3.996 110.661 114.554 0.172 0.000 3.081 103 T HA 0.069 4.419 4.350 -0.001 0.000 0.250 103 T C 0.901 175.666 174.700 0.108 0.000 1.100 103 T CA 0.460 62.637 62.100 0.128 0.000 1.038 103 T CB -0.350 68.563 68.868 0.076 0.000 0.962 103 T HN 0.291 nan 8.240 nan 0.000 0.516 104 T N -0.526 114.095 114.554 0.112 0.000 2.918 104 T HA 0.467 4.817 4.350 -0.001 0.000 0.283 104 T C 1.478 176.230 174.700 0.086 0.000 1.001 104 T CA -0.994 61.156 62.100 0.083 0.000 1.041 104 T CB 1.109 70.019 68.868 0.071 0.000 1.028 104 T HN -0.141 nan 8.240 nan 0.000 0.511 105 M N 0.506 120.145 119.600 0.064 0.000 2.082 105 M HA -0.128 4.351 4.480 -0.001 0.000 0.258 105 M C 2.267 178.596 176.300 0.050 0.000 1.069 105 M CA 1.984 57.318 55.300 0.057 0.000 1.102 105 M CB -1.248 31.378 32.600 0.043 0.000 1.336 105 M HN 0.981 nan 8.290 nan 0.000 0.404 106 E N 0.535 120.761 120.200 0.045 0.000 2.051 106 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 106 E C 1.929 178.546 176.600 0.028 0.000 0.991 106 E CA 1.373 57.793 56.400 0.032 0.000 0.799 106 E CB 0.157 29.877 29.700 0.033 0.000 0.748 106 E HN 0.485 nan 8.360 nan 0.000 0.449 107 K N -0.071 120.369 120.400 0.066 0.000 2.062 107 K HA -0.016 4.303 4.320 -0.001 0.000 0.205 107 K C 2.160 178.760 176.600 0.001 0.000 1.051 107 K CA 0.928 57.264 56.287 0.082 0.000 0.941 107 K CB -0.060 32.595 32.500 0.259 0.000 0.719 107 K HN 0.104 nan 8.250 nan 0.000 0.440 108 A N 1.228 124.099 122.820 0.084 0.000 2.015 108 A HA -0.042 4.278 4.320 -0.001 0.000 0.219 108 A C 2.291 179.902 177.584 0.044 0.000 1.163 108 A CA 1.571 53.672 52.037 0.107 0.000 0.646 108 A CB -0.903 18.197 19.000 0.167 0.000 0.806 108 A HN 0.414 nan 8.150 nan 0.000 0.448 109 G N -0.673 108.136 108.800 0.014 0.000 2.559 109 G HA2 0.092 4.051 3.960 -0.001 0.000 0.216 109 G HA3 0.092 4.051 3.960 -0.001 0.000 0.216 109 G C 1.502 176.379 174.900 -0.039 0.000 1.126 109 G CA 1.025 46.131 45.100 0.009 0.000 0.778 109 G HN 0.723 nan 8.290 nan 0.000 0.543 110 A N 0.546 123.274 122.820 -0.152 0.000 2.024 110 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 110 A C 2.063 179.549 177.584 -0.163 0.000 1.164 110 A CA 1.482 53.389 52.037 -0.216 0.000 0.643 110 A CB -0.607 18.163 19.000 -0.383 0.000 0.806 110 A HN 0.467 nan 8.150 nan 0.000 0.451 111 H N -0.274 118.812 119.070 0.027 0.000 2.491 111 H HA 0.008 4.564 4.556 -0.001 0.000 0.290 111 H C 1.857 177.255 175.328 0.118 0.000 1.050 111 H CA 1.302 57.434 56.048 0.140 0.000 1.309 111 H CB -0.211 29.568 29.762 0.029 0.000 1.392 111 H HN 0.474 nan 8.280 nan 0.000 0.554 112 L N 0.397 121.703 121.223 0.139 0.000 2.217 112 L HA -0.144 4.196 4.340 -0.001 0.000 0.211 112 L C 2.276 179.193 176.870 0.079 0.000 1.107 112 L CA 0.789 55.685 54.840 0.095 0.000 0.783 112 L CB -0.299 41.794 42.059 0.056 0.000 0.919 112 L HN 0.222 nan 8.230 nan 0.000 0.442 113 Q N -0.047 119.784 119.800 0.052 0.000 2.291 113 Q HA -0.078 4.262 4.340 -0.001 0.000 0.205 113 Q C 2.033 178.053 176.000 0.032 0.000 0.970 113 Q CA 1.157 56.973 55.803 0.022 0.000 0.876 113 Q CB -0.178 28.550 28.738 -0.017 0.000 0.935 113 Q HN 0.565 nan 8.270 nan 0.000 0.455 114 G N -0.674 108.180 108.800 0.089 0.000 3.042 114 G HA2 0.281 4.241 3.960 -0.001 0.000 0.212 114 G HA3 0.281 4.241 3.960 -0.001 0.000 0.212 114 G C 0.838 175.816 174.900 0.130 0.000 1.166 114 G CA 0.333 45.478 45.100 0.075 0.000 0.767 114 G HN 0.448 nan 8.290 nan 0.000 0.546 115 G N -1.174 107.709 108.800 0.138 0.000 2.231 115 G HA2 0.143 4.102 3.960 -0.001 0.000 0.206 115 G HA3 0.143 4.102 3.960 -0.001 0.000 0.206 115 G C 0.641 175.622 174.900 0.135 0.000 0.996 115 G CA 0.116 45.290 45.100 0.123 0.000 0.645 115 G HN 1.250 nan 8.290 nan 0.000 0.498 116 A N 0.389 123.308 122.820 0.165 0.000 2.483 116 A HA 0.609 4.929 4.320 -0.001 0.000 0.238 116 A C 1.420 179.041 177.584 0.062 0.000 1.070 116 A CA 1.107 53.182 52.037 0.063 0.000 0.770 116 A CB 0.417 19.364 19.000 -0.089 0.000 1.008 116 A HN 0.189 nan 8.150 nan 0.000 0.497 117 K N 0.795 121.238 120.400 0.072 0.000 2.202 117 K HA 0.104 4.424 4.320 -0.001 0.000 0.201 117 K C 0.414 177.058 176.600 0.073 0.000 1.051 117 K CA 0.963 57.305 56.287 0.092 0.000 0.977 117 K CB 0.182 32.762 32.500 0.133 0.000 0.792 117 K HN 0.744 nan 8.250 nan 0.000 0.469 118 R N 0.150 120.682 120.500 0.052 0.000 2.740 118 R HA 0.489 4.829 4.340 -0.001 0.000 0.273 118 R C -1.210 175.008 176.300 -0.137 0.000 0.998 118 R CA -0.663 55.390 56.100 -0.078 0.000 0.900 118 R CB 2.515 32.648 30.300 -0.279 0.000 1.223 118 R HN -0.236 nan 8.270 nan 0.000 0.466 119 V N 2.855 122.697 119.914 -0.119 0.000 2.656 119 V HA 0.495 4.615 4.120 -0.001 0.000 0.307 119 V C -0.828 175.205 176.094 -0.102 0.000 1.051 119 V CA -0.814 61.419 62.300 -0.111 0.000 0.893 119 V CB 1.968 33.794 31.823 0.005 0.000 0.999 119 V HN 0.513 nan 8.190 nan 0.000 0.426 120 I N 5.239 125.739 120.570 -0.116 0.000 2.382 120 I HA 0.433 4.603 4.170 -0.001 0.000 0.285 120 I C -0.086 176.032 176.117 0.002 0.000 1.007 120 I CA -0.052 61.203 61.300 -0.075 0.000 1.142 120 I CB 1.376 39.297 38.000 -0.132 0.000 1.289 120 I HN 0.404 nan 8.210 nan 0.000 0.453 121 I N 5.064 125.671 120.570 0.061 0.000 2.379 121 I HA 0.097 4.267 4.170 -0.001 0.000 0.290 121 I C 0.845 177.047 176.117 0.141 0.000 1.063 121 I CA -0.056 61.309 61.300 0.109 0.000 1.351 121 I CB 0.798 38.871 38.000 0.121 0.000 1.410 121 I HN 0.671 nan 8.210 nan 0.000 0.505 122 S N 5.198 121.002 115.700 0.172 0.000 2.994 122 S HA 0.638 5.107 4.470 -0.001 0.000 0.247 122 S C 0.092 174.859 174.600 0.277 0.000 1.323 122 S CA -0.403 57.979 58.200 0.304 0.000 1.246 122 S CB -0.264 63.123 63.200 0.310 0.000 0.994 122 S HN 0.764 nan 8.310 nan 0.000 0.484 123 A N 0.727 123.667 122.820 0.201 0.000 2.544 123 A HA 0.736 5.056 4.320 -0.001 0.000 0.291 123 A C -3.372 174.264 177.584 0.087 0.000 1.055 123 A CA -1.503 50.588 52.037 0.089 0.000 0.651 123 A CB 0.057 19.085 19.000 0.047 0.000 1.296 123 A HN 0.295 nan 8.150 nan 0.000 0.431 124 P HA 0.336 nan 4.420 nan 0.000 0.269 124 P C -0.387 176.934 177.300 0.036 0.000 1.215 124 P CA 0.217 63.337 63.100 0.033 0.000 0.780 124 P CB 0.945 32.648 31.700 0.006 0.000 0.898 125 S N 0.925 116.642 115.700 0.029 0.000 2.526 125 S HA 0.579 5.048 4.470 -0.001 0.000 0.293 125 S C 0.931 175.539 174.600 0.014 0.000 1.092 125 S CA -0.271 57.948 58.200 0.032 0.000 0.980 125 S CB 1.009 64.237 63.200 0.046 0.000 1.048 125 S HN 0.347 nan 8.310 nan 0.000 0.483 126 A N 2.751 125.580 122.820 0.016 0.000 2.015 126 A HA 0.017 4.336 4.320 -0.001 0.000 0.219 126 A C 1.253 178.839 177.584 0.003 0.000 1.163 126 A CA 1.958 53.999 52.037 0.006 0.000 0.646 126 A CB -0.397 18.608 19.000 0.009 0.000 0.806 126 A HN 0.916 nan 8.150 nan 0.000 0.448 127 D N -2.155 118.252 120.400 0.012 0.000 2.399 127 D HA 0.325 4.965 4.640 -0.001 0.000 0.269 127 D C 0.643 176.949 176.300 0.011 0.000 1.105 127 D CA 0.443 54.448 54.000 0.008 0.000 0.844 127 D CB -0.778 40.031 40.800 0.014 0.000 1.372 127 D HN 0.291 nan 8.370 nan 0.000 0.517 128 A N 1.509 124.344 122.820 0.025 0.000 2.440 128 A HA 0.510 4.829 4.320 -0.001 0.000 0.251 128 A C -2.364 175.225 177.584 0.008 0.000 1.089 128 A CA -0.902 51.158 52.037 0.038 0.000 0.779 128 A CB -0.192 18.847 19.000 0.065 0.000 1.022 128 A HN -0.023 nan 8.150 nan 0.000 0.492 129 P HA 0.076 nan 4.420 nan 0.000 0.263 129 P C -0.422 176.738 177.300 -0.232 0.000 1.195 129 P CA 0.809 63.837 63.100 -0.120 0.000 0.762 129 P CB 0.292 31.994 31.700 0.004 0.000 0.799 130 M N 3.531 122.894 119.600 -0.394 0.000 2.363 130 M HA 0.466 4.946 4.480 -0.001 0.000 0.343 130 M C -0.496 175.432 176.300 -0.619 0.000 1.165 130 M CA -0.148 54.967 55.300 -0.309 0.000 1.046 130 M CB 0.853 33.368 32.600 -0.141 0.000 1.648 130 M HN 0.192 nan 8.290 nan 0.000 0.452 131 F N 0.777 120.749 119.950 0.037 0.000 2.576 131 F HA 0.688 5.215 4.527 -0.001 0.000 0.313 131 F C -0.461 175.350 175.800 0.018 0.000 1.078 131 F CA -0.928 57.091 58.000 0.033 0.000 0.921 131 F CB 1.951 40.971 39.000 0.033 0.000 1.232 131 F HN 0.133 nan 8.300 nan 0.000 0.459 132 V N 3.946 123.987 119.914 0.211 0.000 2.482 132 V HA 0.288 4.408 4.120 -0.001 0.000 0.295 132 V C -0.249 175.918 176.094 0.122 0.000 1.026 132 V CA -0.923 61.448 62.300 0.118 0.000 0.856 132 V CB 1.656 33.526 31.823 0.078 0.000 1.001 132 V HN 0.606 nan 8.190 nan 0.000 0.424 133 M N 3.307 122.919 119.600 0.020 0.000 2.260 133 M HA 0.224 4.703 4.480 -0.001 0.000 0.348 133 M C 1.474 177.800 176.300 0.044 0.000 1.342 133 M CA 1.490 56.733 55.300 -0.095 0.000 1.040 133 M CB -0.504 31.950 32.600 -0.242 0.000 1.810 133 M HN 1.115 nan 8.290 nan 0.000 0.453 134 G N 2.634 111.578 108.800 0.240 0.000 2.225 134 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.254 134 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.254 134 G C 0.522 175.511 174.900 0.148 0.000 0.988 134 G CA 0.321 45.534 45.100 0.188 0.000 0.625 134 G HN 0.541 nan 8.290 nan 0.000 0.527 135 V N 0.631 120.638 119.914 0.155 0.000 2.840 135 V HA 0.245 4.365 4.120 -0.001 0.000 0.234 135 V C 1.512 177.639 176.094 0.055 0.000 1.159 135 V CA 1.722 64.071 62.300 0.081 0.000 1.194 135 V CB 0.265 32.127 31.823 0.066 0.000 0.971 135 V HN 0.694 nan 8.190 nan 0.000 0.494 136 N N 0.193 118.953 118.700 0.099 0.000 2.301 136 N HA 0.011 4.751 4.740 -0.001 0.000 0.247 136 N C 1.024 176.651 175.510 0.196 0.000 1.347 136 N CA 0.458 53.565 53.050 0.096 0.000 0.844 136 N CB -0.726 37.823 38.487 0.104 0.000 1.332 136 N HN 0.712 nan 8.380 nan 0.000 0.494 137 H N -0.414 118.702 119.070 0.076 0.000 2.491 137 H HA 0.193 4.749 4.556 -0.001 0.000 0.290 137 H C 0.924 176.155 175.328 -0.160 0.000 1.050 137 H CA 1.135 57.138 56.048 -0.076 0.000 1.309 137 H CB 0.179 29.756 29.762 -0.307 0.000 1.392 137 H HN 0.049 nan 8.280 nan 0.000 0.554 138 E N 0.907 120.789 120.200 -0.530 0.000 2.418 138 E HA -0.066 4.284 4.350 -0.001 0.000 0.197 138 E C 1.290 177.898 176.600 0.012 0.000 1.026 138 E CA 0.324 56.578 56.400 -0.243 0.000 0.862 138 E CB 0.088 29.625 29.700 -0.271 0.000 0.799 138 E HN 0.509 nan 8.360 nan 0.000 0.518 139 K N 0.242 120.700 120.400 0.096 0.000 2.432 139 K HA -0.042 4.277 4.320 -0.001 0.000 0.196 139 K C 0.763 177.507 176.600 0.239 0.000 1.038 139 K CA -0.113 56.291 56.287 0.195 0.000 0.986 139 K CB -0.453 32.213 32.500 0.277 0.000 0.782 139 K HN 0.173 nan 8.250 nan 0.000 0.485 140 Y N 2.779 123.047 120.300 -0.053 0.000 2.480 140 Y HA 0.023 4.573 4.550 -0.001 0.000 0.338 140 Y C -0.137 175.719 175.900 -0.074 0.000 1.220 140 Y CA -0.648 57.270 58.100 -0.303 0.000 1.430 140 Y CB 0.473 38.550 38.460 -0.638 0.000 1.311 140 Y HN 0.176 nan 8.280 nan 0.000 0.575 141 D N 1.388 121.173 120.400 -1.025 0.000 2.596 141 D HA 0.228 4.868 4.640 -0.001 0.000 0.234 141 D C -0.431 175.310 176.300 -0.931 0.000 1.181 141 D CA -0.759 52.800 54.000 -0.734 0.000 0.856 141 D CB 0.772 41.392 40.800 -0.300 0.000 1.498 141 D HN 0.598 nan 8.370 nan 0.000 0.446 142 N N -0.490 117.923 118.700 -0.479 0.000 2.417 142 N HA -0.195 4.544 4.740 -0.001 0.000 0.187 142 N C 1.235 176.640 175.510 -0.175 0.000 1.027 142 N CA 1.094 53.989 53.050 -0.259 0.000 0.891 142 N CB -0.056 38.367 38.487 -0.108 0.000 0.956 142 N HN 0.535 nan 8.380 nan 0.000 0.442 143 S N 0.312 115.902 115.700 -0.183 0.000 2.522 143 S HA 0.034 4.504 4.470 -0.001 0.000 0.227 143 S C 0.663 175.224 174.600 -0.065 0.000 0.986 143 S CA 0.052 58.196 58.200 -0.093 0.000 0.929 143 S CB -0.170 62.987 63.200 -0.071 0.000 0.769 143 S HN 0.153 nan 8.310 nan 0.000 0.529 144 L N 1.958 123.116 121.223 -0.107 0.000 2.325 144 L HA 0.364 4.703 4.340 -0.001 0.000 0.284 144 L C 1.024 177.940 176.870 0.076 0.000 1.089 144 L CA -0.336 54.513 54.840 0.015 0.000 0.836 144 L CB 0.752 42.859 42.059 0.079 0.000 1.184 144 L HN 0.169 nan 8.230 nan 0.000 0.444 145 K N 3.744 124.179 120.400 0.058 0.000 2.352 145 K HA 0.340 4.660 4.320 -0.001 0.000 0.194 145 K C 0.110 176.731 176.600 0.036 0.000 1.038 145 K CA 0.537 56.849 56.287 0.042 0.000 1.023 145 K CB 0.699 33.219 32.500 0.033 0.000 0.840 145 K HN 0.483 nan 8.250 nan 0.000 0.519 146 I N 2.747 123.356 120.570 0.066 0.000 2.468 146 I HA 0.353 4.523 4.170 -0.001 0.000 0.284 146 I C -0.526 175.659 176.117 0.113 0.000 1.038 146 I CA -0.922 60.419 61.300 0.068 0.000 1.083 146 I CB 1.525 39.565 38.000 0.067 0.000 1.223 146 I HN -0.006 nan 8.210 nan 0.000 0.443 147 I N 1.866 122.506 120.570 0.116 0.000 3.145 147 I HA 0.769 4.938 4.170 -0.001 0.000 0.313 147 I C -0.782 175.426 176.117 0.152 0.000 1.122 147 I CA -0.634 60.787 61.300 0.202 0.000 0.987 147 I CB 2.419 40.626 38.000 0.345 0.000 1.236 147 I HN 0.444 nan 8.210 nan 0.000 0.453 148 S N 1.267 117.076 115.700 0.182 0.000 2.536 148 S HA 0.420 4.889 4.470 -0.001 0.000 0.298 148 S C -0.248 174.451 174.600 0.165 0.000 1.083 148 S CA -0.588 57.694 58.200 0.137 0.000 0.995 148 S CB 1.460 64.714 63.200 0.090 0.000 1.058 148 S HN 0.789 nan 8.310 nan 0.000 0.488 149 N N 2.456 121.248 118.700 0.152 0.000 2.251 149 N HA 0.466 5.205 4.740 -0.001 0.000 0.217 149 N C 0.503 176.150 175.510 0.229 0.000 1.124 149 N CA 0.723 53.853 53.050 0.133 0.000 0.843 149 N CB 0.018 38.490 38.487 -0.025 0.000 1.024 149 N HN 0.994 nan 8.380 nan 0.000 0.501 150 A N -0.601 122.336 122.820 0.194 0.000 5.953 150 A HA -0.183 4.137 4.320 -0.001 0.000 0.267 150 A C 0.278 177.991 177.584 0.214 0.000 2.116 150 A CA 0.742 52.877 52.037 0.163 0.000 0.711 150 A CB -2.092 16.980 19.000 0.120 0.000 1.100 150 A HN 0.828 nan 8.150 nan 0.000 0.364 151 S N -1.669 114.102 115.700 0.118 0.000 2.689 151 S HA 0.544 5.013 4.470 -0.001 0.000 0.306 151 S C 1.361 175.960 174.600 -0.002 0.000 1.104 151 S CA 0.264 58.430 58.200 -0.056 0.000 0.973 151 S CB 1.014 64.181 63.200 -0.056 0.000 1.121 151 S HN 2.411 nan 8.310 nan 0.000 0.523 152 C N 0.061 119.263 119.300 -0.163 0.000 2.413 152 C HA -0.026 4.433 4.460 -0.001 0.000 0.276 152 C C 2.514 177.546 174.990 0.068 0.000 1.236 152 C CA 1.405 60.502 59.018 0.132 0.000 1.735 152 C CB -2.303 25.582 27.740 0.242 0.000 2.031 152 C HN 0.901 nan 8.230 nan 0.000 0.474 153 T N 1.214 115.798 114.554 0.050 0.000 2.746 153 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 153 T C 1.858 176.443 174.700 -0.192 0.000 1.039 153 T CA 2.389 64.385 62.100 -0.174 0.000 1.142 153 T CB -0.704 68.192 68.868 0.047 0.000 0.866 153 T HN 0.706 nan 8.240 nan 0.000 0.444 154 T N 2.292 116.808 114.554 -0.063 0.000 2.821 154 T HA -0.058 4.291 4.350 -0.001 0.000 0.267 154 T C 1.956 176.637 174.700 -0.032 0.000 1.046 154 T CA 0.724 62.800 62.100 -0.040 0.000 1.139 154 T CB -0.289 68.580 68.868 0.002 0.000 0.871 154 T HN 0.375 nan 8.240 nan 0.000 0.454 155 N N 0.362 119.069 118.700 0.011 0.000 2.381 155 N HA -0.069 4.671 4.740 -0.001 0.000 0.182 155 N C 2.048 177.535 175.510 -0.038 0.000 1.025 155 N CA 0.641 53.714 53.050 0.039 0.000 0.888 155 N CB -0.203 38.378 38.487 0.156 0.000 0.965 155 N HN 0.396 nan 8.380 nan 0.000 0.438 156 C N 0.102 119.282 119.300 -0.199 0.000 2.522 156 C HA 0.114 4.573 4.460 -0.001 0.000 0.280 156 C C 2.609 177.504 174.990 -0.159 0.000 1.303 156 C CA 0.010 58.864 59.018 -0.273 0.000 1.709 156 C CB -1.012 26.240 27.740 -0.813 0.000 2.071 156 C HN 0.318 nan 8.230 nan 0.000 0.492 157 L N 2.248 123.372 121.223 -0.164 0.000 2.044 157 L HA 0.190 4.530 4.340 -0.001 0.000 0.205 157 L C 2.665 179.515 176.870 -0.033 0.000 1.075 157 L CA 2.500 57.291 54.840 -0.082 0.000 0.747 157 L CB -1.169 40.842 42.059 -0.079 0.000 0.903 157 L HN 0.374 nan 8.230 nan 0.000 0.435 158 A N 0.280 123.083 122.820 -0.029 0.000 1.873 158 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 158 A C 0.151 177.741 177.584 0.011 0.000 1.193 158 A CA 2.285 54.318 52.037 -0.006 0.000 0.629 158 A CB -2.165 16.836 19.000 0.002 0.000 0.826 158 A HN 0.448 nan 8.150 nan 0.000 0.447 159 P HA -0.131 nan 4.420 nan 0.000 0.215 159 P C 1.683 179.000 177.300 0.028 0.000 1.153 159 P CA 0.987 64.106 63.100 0.032 0.000 0.853 159 P CB -0.071 31.658 31.700 0.048 0.000 0.788 160 L N -0.201 121.040 121.223 0.031 0.000 2.027 160 L HA -0.042 4.297 4.340 -0.001 0.000 0.206 160 L C 2.231 179.120 176.870 0.032 0.000 1.074 160 L CA 2.067 56.929 54.840 0.038 0.000 0.745 160 L CB -1.610 40.493 42.059 0.073 0.000 0.898 160 L HN -0.125 nan 8.230 nan 0.000 0.433 161 A N -0.363 122.477 122.820 0.033 0.000 1.940 161 A HA -0.288 4.032 4.320 -0.001 0.000 0.219 161 A C 2.455 180.075 177.584 0.062 0.000 1.176 161 A CA 2.068 54.130 52.037 0.043 0.000 0.631 161 A CB -0.701 18.308 19.000 0.014 0.000 0.814 161 A HN 0.565 nan 8.150 nan 0.000 0.446 162 K N -0.214 120.211 120.400 0.042 0.000 2.026 162 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 162 K C 1.782 178.398 176.600 0.026 0.000 1.048 162 K CA 1.816 58.133 56.287 0.050 0.000 0.929 162 K CB -0.315 32.202 32.500 0.029 0.000 0.713 162 K HN 0.227 nan 8.250 nan 0.000 0.439 163 V N 1.876 121.784 119.914 -0.010 0.000 2.343 163 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 163 V C 2.426 178.467 176.094 -0.088 0.000 1.051 163 V CA 1.353 63.612 62.300 -0.068 0.000 1.036 163 V CB -0.396 31.375 31.823 -0.086 0.000 0.654 163 V HN 0.340 nan 8.190 nan 0.000 0.451 164 I N 0.065 120.636 120.570 0.002 0.000 2.202 164 I HA -0.218 3.952 4.170 -0.001 0.000 0.242 164 I C 2.453 178.622 176.117 0.085 0.000 1.091 164 I CA 2.119 63.473 61.300 0.091 0.000 1.368 164 I CB -1.495 36.597 38.000 0.153 0.000 1.058 164 I HN 0.427 nan 8.210 nan 0.000 0.410 165 H N 1.541 120.610 119.070 -0.002 0.000 2.353 165 H HA -0.156 4.399 4.556 -0.001 0.000 0.300 165 H C 1.746 177.037 175.328 -0.062 0.000 1.090 165 H CA 1.935 57.981 56.048 -0.004 0.000 1.327 165 H CB -0.068 29.694 29.762 -0.000 0.000 1.383 165 H HN 0.198 nan 8.280 nan 0.000 0.508 166 D N -0.349 119.957 120.400 -0.156 0.000 2.149 166 D HA -0.143 4.496 4.640 -0.001 0.000 0.198 166 D C 1.669 177.772 176.300 -0.330 0.000 0.990 166 D CA 1.050 54.907 54.000 -0.238 0.000 0.839 166 D CB -0.115 40.595 40.800 -0.151 0.000 0.948 166 D HN 0.487 nan 8.370 nan 0.000 0.460 167 N N -0.951 117.471 118.700 -0.463 0.000 2.387 167 N HA -0.002 4.738 4.740 -0.001 0.000 0.176 167 N C 0.977 175.981 175.510 -0.844 0.000 1.022 167 N CA 0.591 53.167 53.050 -0.790 0.000 0.883 167 N CB 0.214 37.934 38.487 -1.279 0.000 1.019 167 N HN 0.204 nan 8.380 nan 0.000 0.435 168 F N -0.255 119.644 119.950 -0.085 0.000 2.789 168 F HA 0.388 4.915 4.527 -0.001 0.000 0.320 168 F C 0.989 176.763 175.800 -0.044 0.000 1.079 168 F CA -0.223 57.740 58.000 -0.062 0.000 1.205 168 F CB 0.088 39.058 39.000 -0.051 0.000 1.046 168 F HN -0.140 nan 8.300 nan 0.000 0.586 169 G N 2.294 111.113 108.800 0.031 0.000 3.285 169 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.685 169 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.685 169 G C -0.685 174.372 174.900 0.262 0.000 0.938 169 G CA -0.839 44.283 45.100 0.036 0.000 0.778 169 G HN 0.216 nan 8.290 nan 0.000 0.515 170 I N 3.288 124.138 120.570 0.467 0.000 2.301 170 I HA 0.136 4.306 4.170 -0.001 0.000 0.292 170 I C 1.786 178.020 176.117 0.195 0.000 1.046 170 I CA -0.837 60.626 61.300 0.272 0.000 1.282 170 I CB 1.284 39.395 38.000 0.184 0.000 1.409 170 I HN 0.351 nan 8.210 nan 0.000 0.484 171 V N 5.589 125.600 119.914 0.162 0.000 2.323 171 V HA -0.115 4.004 4.120 -0.001 0.000 0.244 171 V C 0.717 176.861 176.094 0.084 0.000 1.041 171 V CA 1.466 63.837 62.300 0.118 0.000 1.025 171 V CB -0.730 31.159 31.823 0.110 0.000 0.656 171 V HN 0.941 nan 8.190 nan 0.000 0.451 172 E N -1.480 118.776 120.200 0.095 0.000 2.388 172 E HA 0.576 4.926 4.350 -0.001 0.000 0.281 172 E C -0.687 175.971 176.600 0.097 0.000 1.046 172 E CA -0.438 56.006 56.400 0.073 0.000 0.825 172 E CB 1.683 31.419 29.700 0.061 0.000 1.243 172 E HN 0.153 nan 8.360 nan 0.000 0.438 173 G N 1.080 109.923 108.800 0.071 0.000 2.718 173 G HA2 0.584 4.544 3.960 -0.001 0.000 0.295 173 G HA3 0.584 4.544 3.960 -0.001 0.000 0.295 173 G C -1.627 173.306 174.900 0.054 0.000 1.421 173 G CA -0.858 44.288 45.100 0.077 0.000 0.902 173 G HN 0.360 nan 8.290 nan 0.000 0.501 174 L N 1.828 123.085 121.223 0.057 0.000 2.385 174 L HA 0.648 4.988 4.340 -0.001 0.000 0.273 174 L C -0.069 176.814 176.870 0.022 0.000 0.990 174 L CA -0.718 54.145 54.840 0.038 0.000 0.821 174 L CB 2.294 44.385 42.059 0.054 0.000 1.279 174 L HN 0.522 nan 8.230 nan 0.000 0.412 175 M N 2.386 121.991 119.600 0.008 0.000 2.528 175 M HA 0.584 5.063 4.480 -0.001 0.000 0.321 175 M C -1.355 174.948 176.300 0.004 0.000 1.153 175 M CA -0.064 55.238 55.300 0.003 0.000 0.951 175 M CB 2.236 34.832 32.600 -0.007 0.000 1.705 175 M HN 0.506 nan 8.290 nan 0.000 0.451 176 T N 2.098 116.664 114.554 0.020 0.000 2.881 176 T HA 0.406 4.755 4.350 -0.001 0.000 0.290 176 T C -1.001 173.740 174.700 0.069 0.000 1.000 176 T CA -0.398 61.730 62.100 0.046 0.000 0.978 176 T CB 1.674 70.612 68.868 0.117 0.000 0.997 176 T HN 0.720 nan 8.240 nan 0.000 0.443 177 T N 2.459 117.071 114.554 0.097 0.000 2.792 177 T HA 0.531 4.880 4.350 -0.001 0.000 0.280 177 T C -0.586 174.233 174.700 0.199 0.000 0.990 177 T CA -0.489 61.706 62.100 0.157 0.000 0.960 177 T CB 0.531 69.548 68.868 0.249 0.000 0.939 177 T HN 0.320 nan 8.240 nan 0.000 0.439 178 V N 7.472 127.478 119.914 0.154 0.000 2.353 178 V HA 0.322 4.441 4.120 -0.001 0.000 0.264 178 V C 0.307 176.477 176.094 0.127 0.000 1.049 178 V CA -0.660 61.736 62.300 0.161 0.000 0.896 178 V CB 0.163 32.025 31.823 0.065 0.000 1.025 178 V HN 0.806 nan 8.190 nan 0.000 0.475 179 H N 3.525 122.640 119.070 0.075 0.000 2.472 179 H HA 0.684 5.239 4.556 -0.001 0.000 0.338 179 H C 0.123 175.463 175.328 0.021 0.000 1.133 179 H CA -0.197 55.867 56.048 0.026 0.000 1.216 179 H CB 2.122 31.914 29.762 0.050 0.000 1.497 179 H HN 0.687 nan 8.280 nan 0.000 0.500 180 A N 4.574 127.368 122.820 -0.043 0.000 2.406 180 A HA 0.258 4.577 4.320 -0.001 0.000 0.243 180 A C 0.823 178.536 177.584 0.215 0.000 1.082 180 A CA -0.427 51.639 52.037 0.049 0.000 0.786 180 A CB -0.225 18.737 19.000 -0.064 0.000 1.029 180 A HN 0.746 nan 8.150 nan 0.000 0.495 181 I N -0.715 119.928 120.570 0.121 0.000 2.882 181 I HA 0.555 4.724 4.170 -0.001 0.000 0.286 181 I C 0.380 176.562 176.117 0.108 0.000 1.139 181 I CA 0.126 61.491 61.300 0.108 0.000 1.379 181 I CB 0.745 38.784 38.000 0.065 0.000 1.410 181 I HN 0.734 nan 8.210 nan 0.000 0.594 182 T N 0.992 115.594 114.554 0.079 0.000 2.864 182 T HA 0.636 4.985 4.350 -0.001 0.000 0.289 182 T C 0.757 175.482 174.700 0.041 0.000 1.082 182 T CA -0.346 61.793 62.100 0.066 0.000 1.009 182 T CB 1.450 70.350 68.868 0.054 0.000 1.234 182 T HN 0.783 nan 8.240 nan 0.000 0.526 183 A N 0.588 123.430 122.820 0.037 0.000 2.076 183 A HA 0.008 4.328 4.320 -0.001 0.000 0.220 183 A C 2.304 179.899 177.584 0.019 0.000 1.160 183 A CA 2.198 54.253 52.037 0.029 0.000 0.653 183 A CB -1.675 17.344 19.000 0.032 0.000 0.801 183 A HN 1.171 nan 8.150 nan 0.000 0.455 184 T N -2.487 112.074 114.554 0.012 0.000 3.035 184 T HA 0.032 4.382 4.350 -0.001 0.000 0.268 184 T C 0.946 175.652 174.700 0.009 0.000 1.109 184 T CA 0.545 62.647 62.100 0.004 0.000 1.119 184 T CB -0.213 68.650 68.868 -0.008 0.000 0.900 184 T HN 0.602 nan 8.240 nan 0.000 0.503 185 Q N 0.677 120.486 119.800 0.015 0.000 2.316 185 Q HA 0.421 4.760 4.340 -0.001 0.000 0.215 185 Q C -0.325 175.687 176.000 0.019 0.000 1.020 185 Q CA -0.657 55.158 55.803 0.020 0.000 0.970 185 Q CB 0.668 29.422 28.738 0.027 0.000 1.187 185 Q HN 0.135 nan 8.270 nan 0.000 0.546 186 K N 0.561 120.972 120.400 0.019 0.000 2.203 186 K HA 0.209 4.529 4.320 -0.001 0.000 0.251 186 K C 0.791 177.400 176.600 0.016 0.000 0.944 186 K CA -0.225 56.071 56.287 0.015 0.000 0.829 186 K CB 1.653 34.159 32.500 0.010 0.000 1.125 186 K HN 0.778 nan 8.250 nan 0.000 0.430 187 T N -2.423 112.139 114.554 0.014 0.000 2.857 187 T HA -0.018 4.332 4.350 -0.001 0.000 0.266 187 T C 1.207 175.913 174.700 0.010 0.000 1.048 187 T CA 0.719 62.827 62.100 0.013 0.000 1.139 187 T CB -0.296 68.579 68.868 0.013 0.000 0.874 187 T HN 0.436 nan 8.240 nan 0.000 0.455 188 V N -2.071 117.846 119.914 0.006 0.000 3.130 188 V HA 0.566 4.686 4.120 -0.001 0.000 0.310 188 V C -1.639 174.454 176.094 -0.002 0.000 1.158 188 V CA -1.634 60.667 62.300 0.002 0.000 1.029 188 V CB 1.637 33.459 31.823 -0.002 0.000 1.057 188 V HN -0.071 nan 8.190 nan 0.000 0.436 189 D N 2.107 122.503 120.400 -0.007 0.000 2.661 189 D HA 0.453 5.093 4.640 -0.001 0.000 0.244 189 D C 0.419 176.705 176.300 -0.024 0.000 1.196 189 D CA 1.966 55.956 54.000 -0.015 0.000 0.881 189 D CB 0.496 41.282 40.800 -0.023 0.000 1.141 189 D HN 1.173 nan 8.370 nan 0.000 0.530 190 G N 1.948 110.733 108.800 -0.025 0.000 2.766 190 G HA2 0.582 4.542 3.960 -0.001 0.000 0.288 190 G HA3 0.582 4.542 3.960 -0.001 0.000 0.288 190 G C -2.906 171.971 174.900 -0.039 0.000 1.408 190 G CA -1.251 43.830 45.100 -0.030 0.000 0.852 190 G HN 0.145 nan 8.290 nan 0.000 0.487 191 P HA 0.341 nan 4.420 nan 0.000 0.267 191 P C -0.266 177.032 177.300 -0.003 0.000 1.205 191 P CA 0.183 63.259 63.100 -0.039 0.000 0.765 191 P CB 1.473 33.153 31.700 -0.033 0.000 0.828 192 S N 1.998 117.712 115.700 0.023 0.000 2.630 192 S HA 0.301 4.770 4.470 -0.001 0.000 0.173 192 S C 1.542 176.251 174.600 0.182 0.000 1.048 192 S CA 0.032 58.280 58.200 0.080 0.000 1.172 192 S CB -0.898 62.352 63.200 0.084 0.000 1.638 192 S HN 0.523 nan 8.310 nan 0.000 0.429 193 G N 2.577 111.472 108.800 0.158 0.000 2.597 193 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.222 193 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.222 193 G C 1.275 176.375 174.900 0.333 0.000 1.135 193 G CA 1.260 46.526 45.100 0.276 0.000 0.759 193 G HN 0.634 nan 8.290 nan 0.000 0.595 194 K N -0.791 119.711 120.400 0.170 0.000 2.305 194 K HA 0.283 4.602 4.320 -0.001 0.000 0.199 194 K C 0.291 176.908 176.600 0.029 0.000 1.047 194 K CA 0.255 56.583 56.287 0.069 0.000 0.976 194 K CB 0.272 32.792 32.500 0.033 0.000 0.765 194 K HN 0.244 nan 8.250 nan 0.000 0.474 195 L N 0.549 121.842 121.223 0.117 0.000 2.514 195 L HA 0.203 4.542 4.340 -0.001 0.000 0.257 195 L C -0.183 176.829 176.870 0.238 0.000 1.101 195 L CA -0.717 54.175 54.840 0.087 0.000 0.911 195 L CB 0.697 42.782 42.059 0.042 0.000 1.162 195 L HN 0.089 nan 8.230 nan 0.000 0.477 196 W N 1.316 122.610 121.300 -0.010 0.000 2.321 196 W HA -0.126 4.534 4.660 -0.001 0.000 0.306 196 W C 2.300 178.818 176.519 -0.002 0.000 1.217 196 W CA 0.918 58.260 57.345 -0.005 0.000 1.257 196 W CB -0.493 28.965 29.460 -0.003 0.000 1.145 196 W HN 0.474 nan 8.180 nan 0.000 0.509 197 R N -0.290 120.346 120.500 0.227 0.000 2.096 197 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 197 R C 1.398 177.754 176.300 0.094 0.000 1.127 197 R CA 1.464 57.644 56.100 0.134 0.000 0.968 197 R CB -0.763 29.592 30.300 0.092 0.000 0.861 197 R HN 0.097 nan 8.270 nan 0.000 0.440 198 D N 0.019 120.470 120.400 0.085 0.000 2.350 198 D HA -0.064 4.575 4.640 -0.001 0.000 0.216 198 D C 1.706 178.037 176.300 0.052 0.000 0.968 198 D CA 1.037 55.071 54.000 0.056 0.000 0.894 198 D CB -0.204 40.621 40.800 0.041 0.000 0.909 198 D HN 0.418 nan 8.370 nan 0.000 0.520 199 G N -0.060 108.777 108.800 0.062 0.000 2.777 199 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.211 199 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.211 199 G C 0.897 175.808 174.900 0.019 0.000 1.149 199 G CA -0.235 44.884 45.100 0.032 0.000 0.785 199 G HN 0.037 nan 8.290 nan 0.000 0.536 200 R N 0.900 121.419 120.500 0.031 0.000 2.594 200 R HA 0.228 4.568 4.340 -0.001 0.000 0.272 200 R C 0.873 177.187 176.300 0.023 0.000 1.074 200 R CA -0.439 55.675 56.100 0.023 0.000 1.105 200 R CB -0.090 30.232 30.300 0.037 0.000 1.008 200 R HN 0.088 nan 8.270 nan 0.000 0.472 201 G N 0.860 109.670 108.800 0.016 0.000 2.109 201 G HA2 0.072 4.031 3.960 -0.001 0.000 0.249 201 G HA3 0.072 4.031 3.960 -0.001 0.000 0.249 201 G C 1.002 175.917 174.900 0.025 0.000 1.126 201 G CA 0.372 45.482 45.100 0.017 0.000 0.923 201 G HN 0.700 nan 8.290 nan 0.000 0.439 202 A N 2.895 125.731 122.820 0.026 0.000 2.014 202 A HA 0.072 4.392 4.320 -0.001 0.000 0.218 202 A C 2.229 179.832 177.584 0.031 0.000 1.163 202 A CA 0.946 53.003 52.037 0.033 0.000 0.652 202 A CB -0.050 18.971 19.000 0.034 0.000 0.808 202 A HN 0.560 nan 8.150 nan 0.000 0.449 203 L N -0.919 120.318 121.223 0.023 0.000 2.341 203 L HA 0.001 4.341 4.340 -0.001 0.000 0.214 203 L C 2.376 179.256 176.870 0.017 0.000 1.115 203 L CA 1.338 56.190 54.840 0.019 0.000 0.820 203 L CB -0.369 41.698 42.059 0.014 0.000 0.944 203 L HN 0.394 nan 8.230 nan 0.000 0.452 204 Q N -0.895 118.915 119.800 0.018 0.000 2.376 204 Q HA 0.100 4.440 4.340 -0.001 0.000 0.206 204 Q C -0.057 175.955 176.000 0.020 0.000 0.921 204 Q CA 0.308 56.121 55.803 0.015 0.000 0.911 204 Q CB 0.313 29.058 28.738 0.013 0.000 1.032 204 Q HN 0.523 nan 8.270 nan 0.000 0.510 205 N N -0.324 118.393 118.700 0.029 0.000 2.328 205 N HA 0.439 5.178 4.740 -0.001 0.000 0.299 205 N C -1.294 174.247 175.510 0.050 0.000 1.179 205 N CA -0.570 52.503 53.050 0.037 0.000 0.793 205 N CB 2.099 40.614 38.487 0.046 0.000 1.366 205 N HN -0.071 nan 8.380 nan 0.000 0.493 206 I N 1.897 122.500 120.570 0.054 0.000 2.315 206 I HA 0.329 4.499 4.170 -0.001 0.000 0.291 206 I C -0.643 175.559 176.117 0.142 0.000 1.006 206 I CA -0.307 61.040 61.300 0.079 0.000 1.265 206 I CB 0.515 38.520 38.000 0.009 0.000 1.387 206 I HN 0.314 nan 8.210 nan 0.000 0.475 207 I N 9.064 129.742 120.570 0.179 0.000 2.382 207 I HA 0.327 4.497 4.170 -0.001 0.000 0.286 207 I C -2.246 173.975 176.117 0.174 0.000 1.002 207 I CA -2.063 59.333 61.300 0.160 0.000 1.135 207 I CB 1.807 39.865 38.000 0.097 0.000 1.288 207 I HN 0.270 nan 8.210 nan 0.000 0.448 208 P HA 0.317 nan 4.420 nan 0.000 0.275 208 P C -0.972 176.268 177.300 -0.100 0.000 1.227 208 P CA -0.133 62.913 63.100 -0.091 0.000 0.781 208 P CB 1.680 33.328 31.700 -0.087 0.000 0.906 209 A N 2.263 124.978 122.820 -0.175 0.000 2.549 209 A HA 0.580 4.899 4.320 -0.001 0.000 0.297 209 A C -0.255 177.244 177.584 -0.141 0.000 1.061 209 A CA -0.533 51.434 52.037 -0.117 0.000 0.690 209 A CB 1.089 20.040 19.000 -0.082 0.000 1.287 209 A HN 0.403 nan 8.150 nan 0.000 0.402 210 S N 0.138 115.774 115.700 -0.107 0.000 2.603 210 S HA 0.717 5.187 4.470 -0.001 0.000 0.268 210 S C 0.118 174.664 174.600 -0.090 0.000 1.317 210 S CA 0.085 58.226 58.200 -0.099 0.000 1.012 210 S CB 1.163 64.315 63.200 -0.081 0.000 0.926 210 S HN 1.165 nan 8.310 nan 0.000 0.539 211 T N -0.178 114.328 114.554 -0.079 0.000 3.291 211 T HA 0.493 4.842 4.350 -0.001 0.000 0.344 211 T C 0.391 175.059 174.700 -0.053 0.000 1.293 211 T CA -0.318 61.742 62.100 -0.067 0.000 1.108 211 T CB 0.821 69.651 68.868 -0.064 0.000 1.231 211 T HN 0.629 nan 8.240 nan 0.000 0.474 212 G N 1.734 110.506 108.800 -0.046 0.000 3.284 212 G HA2 0.435 4.395 3.960 -0.001 0.000 0.236 212 G HA3 0.435 4.395 3.960 -0.001 0.000 0.236 212 G C 1.449 176.328 174.900 -0.034 0.000 1.158 212 G CA 0.546 45.623 45.100 -0.039 0.000 0.774 212 G HN 1.009 nan 8.290 nan 0.000 0.545 213 A N 1.069 123.869 122.820 -0.033 0.000 1.940 213 A HA 0.177 4.496 4.320 -0.001 0.000 0.219 213 A C 2.712 180.276 177.584 -0.032 0.000 1.176 213 A CA 2.201 54.221 52.037 -0.029 0.000 0.631 213 A CB -0.484 18.501 19.000 -0.024 0.000 0.814 213 A HN 0.651 nan 8.150 nan 0.000 0.446 214 A N -0.338 122.462 122.820 -0.032 0.000 1.897 214 A HA -0.095 4.225 4.320 -0.001 0.000 0.215 214 A C 2.126 179.691 177.584 -0.032 0.000 1.181 214 A CA 1.805 53.824 52.037 -0.031 0.000 0.620 214 A CB -0.435 18.549 19.000 -0.026 0.000 0.821 214 A HN 0.547 nan 8.150 nan 0.000 0.443 215 K N -0.021 120.360 120.400 -0.032 0.000 2.097 215 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 215 K C 1.985 178.563 176.600 -0.037 0.000 1.049 215 K CA 1.250 57.517 56.287 -0.033 0.000 0.933 215 K CB -0.329 32.152 32.500 -0.032 0.000 0.717 215 K HN 0.341 nan 8.250 nan 0.000 0.442 216 A N 0.706 123.504 122.820 -0.035 0.000 2.070 216 A HA -0.080 4.240 4.320 -0.001 0.000 0.220 216 A C 2.103 179.663 177.584 -0.041 0.000 1.159 216 A CA 1.332 53.347 52.037 -0.037 0.000 0.656 216 A CB -0.440 18.542 19.000 -0.029 0.000 0.800 216 A HN 0.188 nan 8.150 nan 0.000 0.453 217 V N -0.130 119.761 119.914 -0.040 0.000 2.490 217 V HA -0.204 3.916 4.120 -0.001 0.000 0.250 217 V C 2.709 178.771 176.094 -0.053 0.000 1.061 217 V CA 1.821 64.096 62.300 -0.042 0.000 1.064 217 V CB -1.289 30.509 31.823 -0.042 0.000 0.670 217 V HN 0.622 nan 8.190 nan 0.000 0.461 218 G N -0.518 108.249 108.800 -0.056 0.000 2.498 218 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 218 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 218 G C 1.621 176.485 174.900 -0.060 0.000 1.119 218 G CA 0.479 45.542 45.100 -0.062 0.000 0.766 218 G HN 0.492 nan 8.290 nan 0.000 0.552 219 K N -0.067 120.296 120.400 -0.062 0.000 2.186 219 K HA 0.050 4.370 4.320 -0.001 0.000 0.202 219 K C 2.489 179.035 176.600 -0.090 0.000 1.052 219 K CA 1.162 57.404 56.287 -0.076 0.000 0.965 219 K CB 0.102 32.552 32.500 -0.084 0.000 0.746 219 K HN 0.375 nan 8.250 nan 0.000 0.457 220 V N -1.430 118.439 119.914 -0.074 0.000 3.354 220 V HA 0.220 4.339 4.120 -0.001 0.000 0.258 220 V C 0.892 176.965 176.094 -0.034 0.000 1.159 220 V CA 0.405 62.668 62.300 -0.062 0.000 1.125 220 V CB -0.154 31.648 31.823 -0.035 0.000 0.774 220 V HN 0.057 nan 8.190 nan 0.000 0.464 221 I N 1.014 121.559 120.570 -0.042 0.000 2.698 221 I HA 0.338 4.508 4.170 -0.001 0.000 0.276 221 I C -1.975 174.108 176.117 -0.057 0.000 1.166 221 I CA -1.659 59.618 61.300 -0.039 0.000 1.101 221 I CB 1.902 39.872 38.000 -0.050 0.000 1.305 221 I HN 0.009 nan 8.210 nan 0.000 0.526 222 P HA -0.226 nan 4.420 nan 0.000 0.218 222 P C 1.133 178.406 177.300 -0.044 0.000 1.152 222 P CA 1.569 64.645 63.100 -0.039 0.000 0.857 222 P CB 0.240 31.927 31.700 -0.022 0.000 0.787 223 E N -1.110 119.065 120.200 -0.043 0.000 2.338 223 E HA -0.081 4.269 4.350 -0.001 0.000 0.197 223 E C 1.329 177.839 176.600 -0.151 0.000 1.007 223 E CA 0.607 56.980 56.400 -0.046 0.000 0.849 223 E CB -0.333 29.408 29.700 0.068 0.000 0.774 223 E HN 0.340 nan 8.360 nan 0.000 0.506 224 L N 0.899 122.005 121.223 -0.196 0.000 2.667 224 L HA 0.102 4.442 4.340 -0.001 0.000 0.232 224 L C 0.832 177.639 176.870 -0.105 0.000 1.138 224 L CA -0.388 54.330 54.840 -0.203 0.000 0.921 224 L CB -0.143 41.773 42.059 -0.239 0.000 1.180 224 L HN 0.046 nan 8.230 nan 0.000 0.487 225 N N 1.437 120.091 118.700 -0.076 0.000 2.447 225 N HA -0.024 4.715 4.740 -0.001 0.000 0.263 225 N C 1.152 176.637 175.510 -0.041 0.000 1.226 225 N CA 1.399 54.417 53.050 -0.053 0.000 0.906 225 N CB 1.083 39.545 38.487 -0.042 0.000 1.060 225 N HN 0.357 nan 8.380 nan 0.000 0.468 226 G N 3.523 112.301 108.800 -0.035 0.000 2.179 226 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.260 226 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.260 226 G C 0.758 175.646 174.900 -0.021 0.000 0.977 226 G CA 0.511 45.596 45.100 -0.025 0.000 0.641 226 G HN 0.692 nan 8.290 nan 0.000 0.533 227 K N -0.588 119.794 120.400 -0.030 0.000 2.358 227 K HA 0.510 4.829 4.320 -0.001 0.000 0.197 227 K C 0.484 177.077 176.600 -0.012 0.000 1.025 227 K CA 0.239 56.514 56.287 -0.019 0.000 1.104 227 K CB 0.586 33.065 32.500 -0.034 0.000 0.855 227 K HN 0.399 nan 8.250 nan 0.000 0.531 228 L N -0.559 120.652 121.223 -0.019 0.000 2.434 228 L HA 0.463 4.802 4.340 -0.001 0.000 0.260 228 L C -0.426 176.435 176.870 -0.016 0.000 0.983 228 L CA -0.714 54.118 54.840 -0.013 0.000 0.820 228 L CB 2.461 44.507 42.059 -0.022 0.000 1.361 228 L HN -0.187 nan 8.230 nan 0.000 0.410 229 T N -0.023 114.524 114.554 -0.011 0.000 2.658 229 T HA 0.815 5.165 4.350 -0.001 0.000 0.305 229 T C -1.095 173.595 174.700 -0.016 0.000 1.551 229 T CA 0.241 62.330 62.100 -0.018 0.000 0.985 229 T CB 1.913 70.770 68.868 -0.019 0.000 1.731 229 T HN 1.088 nan 8.240 nan 0.000 0.486 230 G N 0.489 109.272 108.800 -0.027 0.000 2.335 230 G HA2 0.561 4.521 3.960 -0.001 0.000 0.291 230 G HA3 0.561 4.521 3.960 -0.001 0.000 0.291 230 G C -1.732 173.131 174.900 -0.061 0.000 1.261 230 G CA 0.059 45.139 45.100 -0.033 0.000 0.871 230 G HN 1.190 nan 8.290 nan 0.000 0.491 231 M N -1.542 118.007 119.600 -0.085 0.000 3.213 231 M HA 0.973 5.453 4.480 -0.001 0.000 0.278 231 M C -0.498 175.702 176.300 -0.167 0.000 1.332 231 M CA -0.739 54.474 55.300 -0.146 0.000 0.810 231 M CB 1.182 33.654 32.600 -0.212 0.000 1.676 231 M HN 2.086 nan 8.290 nan 0.000 0.463 232 A N -0.051 122.624 122.820 -0.242 0.000 2.479 232 A HA 0.935 5.255 4.320 -0.001 0.000 0.296 232 A C -1.967 175.412 177.584 -0.343 0.000 1.121 232 A CA -0.553 51.377 52.037 -0.178 0.000 0.743 232 A CB 1.290 20.252 19.000 -0.063 0.000 1.323 232 A HN 0.688 nan 8.150 nan 0.000 0.415 233 F N 1.252 121.229 119.950 0.044 0.000 2.499 233 F HA 0.486 5.012 4.527 -0.000 0.000 0.333 233 F C 0.425 176.261 175.800 0.060 0.000 1.138 233 F CA -0.528 57.495 58.000 0.039 0.000 0.945 233 F CB 1.805 40.823 39.000 0.030 0.000 1.181 233 F HN 0.400 nan 8.300 nan 0.000 0.435 234 R N 2.819 123.452 120.500 0.222 0.000 2.308 234 R HA 0.626 4.966 4.340 -0.001 0.000 0.305 234 R C -0.591 175.802 176.300 0.154 0.000 1.053 234 R CA -0.440 55.760 56.100 0.168 0.000 0.957 234 R CB 1.299 31.660 30.300 0.103 0.000 1.022 234 R HN 0.520 nan 8.270 nan 0.000 0.461 235 V N 0.447 120.438 119.914 0.128 0.000 3.001 235 V HA 0.563 4.682 4.120 -0.001 0.000 0.314 235 V C -2.415 173.717 176.094 0.064 0.000 1.099 235 V CA -2.758 59.593 62.300 0.084 0.000 0.989 235 V CB 2.340 34.202 31.823 0.066 0.000 1.040 235 V HN 0.460 nan 8.190 nan 0.000 0.434 236 P HA 0.187 nan 4.420 nan 0.000 0.235 236 P C -0.189 177.125 177.300 0.024 0.000 1.720 236 P CA 0.602 63.721 63.100 0.032 0.000 1.003 236 P CB -0.874 30.839 31.700 0.023 0.000 1.968 237 T N -3.729 110.841 114.554 0.027 0.000 2.900 237 T HA 0.633 4.983 4.350 -0.001 0.000 0.295 237 T C 0.952 175.657 174.700 0.008 0.000 1.044 237 T CA -0.774 61.334 62.100 0.012 0.000 0.995 237 T CB 2.155 71.031 68.868 0.013 0.000 1.072 237 T HN -0.072 nan 8.240 nan 0.000 0.473 238 A N 1.764 124.579 122.820 -0.009 0.000 2.067 238 A HA 0.348 4.667 4.320 -0.001 0.000 0.217 238 A C 0.849 178.421 177.584 -0.020 0.000 1.156 238 A CA 0.632 52.662 52.037 -0.012 0.000 0.683 238 A CB -0.682 18.301 19.000 -0.029 0.000 0.808 238 A HN 0.883 nan 8.150 nan 0.000 0.455 239 N N -3.009 115.668 118.700 -0.038 0.000 3.043 239 N HA 0.405 5.145 4.740 -0.001 0.000 0.243 239 N C -1.612 173.861 175.510 -0.061 0.000 1.347 239 N CA 0.446 53.468 53.050 -0.048 0.000 0.896 239 N CB 1.456 39.910 38.487 -0.055 0.000 1.501 239 N HN 0.423 nan 8.380 nan 0.000 0.504 240 V N 0.211 120.066 119.914 -0.099 0.000 3.288 240 V HA -0.080 4.040 4.120 -0.001 0.000 0.473 240 V C -0.728 175.237 176.094 -0.215 0.000 0.682 240 V CA 0.251 62.489 62.300 -0.104 0.000 2.015 240 V CB -1.409 30.432 31.823 0.030 0.000 2.472 240 V HN 0.790 nan 8.190 nan 0.000 0.499 241 S N 2.350 117.760 115.700 -0.483 0.000 2.704 241 S HA 0.933 5.403 4.470 -0.001 0.000 0.296 241 S C -0.558 173.835 174.600 -0.345 0.000 1.138 241 S CA -0.300 57.548 58.200 -0.586 0.000 0.875 241 S CB 2.574 65.044 63.200 -1.217 0.000 1.151 241 S HN 1.670 nan 8.310 nan 0.000 0.500 242 V N 1.258 121.076 119.914 -0.159 0.000 2.808 242 V HA 0.639 4.759 4.120 -0.001 0.000 0.308 242 V C -1.346 174.748 176.094 -0.001 0.000 1.099 242 V CA -0.482 61.699 62.300 -0.199 0.000 0.920 242 V CB 1.917 33.235 31.823 -0.843 0.000 1.014 242 V HN 0.680 nan 8.190 nan 0.000 0.425 243 V N 5.076 124.981 119.914 -0.015 0.000 2.481 243 V HA 0.506 4.625 4.120 -0.001 0.000 0.286 243 V C -0.528 175.498 176.094 -0.114 0.000 1.042 243 V CA -0.235 62.048 62.300 -0.028 0.000 0.928 243 V CB 1.791 33.572 31.823 -0.070 0.000 0.986 243 V HN 0.954 nan 8.190 nan 0.000 0.462 244 D N 4.722 125.083 120.400 -0.066 0.000 2.454 244 D HA 0.297 4.936 4.640 -0.001 0.000 0.247 244 D C -1.067 175.211 176.300 -0.036 0.000 1.129 244 D CA -0.414 53.543 54.000 -0.072 0.000 0.877 244 D CB 1.454 42.221 40.800 -0.055 0.000 1.082 244 D HN 0.313 nan 8.370 nan 0.000 0.537 245 L N 3.561 124.766 121.223 -0.030 0.000 2.265 245 L HA 0.511 4.851 4.340 -0.001 0.000 0.289 245 L C -0.607 176.248 176.870 -0.025 0.000 1.033 245 L CA -0.058 54.776 54.840 -0.009 0.000 0.814 245 L CB 1.552 43.620 42.059 0.015 0.000 1.203 245 L HN 0.218 nan 8.230 nan 0.000 0.423 246 T N 5.165 119.698 114.554 -0.035 0.000 2.770 246 T HA 0.531 4.881 4.350 -0.001 0.000 0.297 246 T C -0.413 174.277 174.700 -0.015 0.000 0.997 246 T CA -0.369 61.669 62.100 -0.104 0.000 0.949 246 T CB 0.056 68.855 68.868 -0.115 0.000 0.941 246 T HN 0.807 nan 8.240 nan 0.000 0.457 247 C N 2.910 122.204 119.300 -0.011 0.000 2.994 247 C HA 0.789 5.248 4.460 -0.001 0.000 0.304 247 C C -0.439 174.705 174.990 0.256 0.000 1.273 247 C CA -1.508 57.587 59.018 0.129 0.000 1.537 247 C CB 1.227 29.030 27.740 0.105 0.000 2.001 247 C HN 0.832 nan 8.230 nan 0.000 0.471 248 R N 1.205 121.886 120.500 0.302 0.000 2.346 248 R HA 0.759 5.099 4.340 -0.001 0.000 0.311 248 R C -0.990 175.449 176.300 0.232 0.000 0.983 248 R CA -0.395 55.900 56.100 0.324 0.000 0.880 248 R CB 1.177 31.610 30.300 0.223 0.000 1.100 248 R HN 0.683 nan 8.270 nan 0.000 0.453 249 L N 2.350 123.715 121.223 0.236 0.000 2.331 249 L HA 0.286 4.626 4.340 -0.001 0.000 0.275 249 L C 1.531 178.575 176.870 0.289 0.000 1.022 249 L CA -0.482 54.482 54.840 0.207 0.000 0.812 249 L CB 1.812 43.925 42.059 0.091 0.000 1.257 249 L HN 0.762 nan 8.230 nan 0.000 0.435 250 E N 1.001 121.345 120.200 0.240 0.000 2.170 250 E HA 0.011 4.361 4.350 -0.001 0.000 0.191 250 E C -0.172 176.600 176.600 0.286 0.000 0.981 250 E CA 0.504 57.047 56.400 0.237 0.000 0.830 250 E CB 0.246 30.034 29.700 0.148 0.000 0.775 250 E HN 0.478 nan 8.360 nan 0.000 0.470 251 K N 1.752 122.276 120.400 0.207 0.000 2.164 251 K HA 0.366 4.685 4.320 -0.001 0.000 0.258 251 K C -2.648 173.901 176.600 -0.085 0.000 0.951 251 K CA -2.700 53.681 56.287 0.157 0.000 0.844 251 K CB 1.558 34.158 32.500 0.168 0.000 1.099 251 K HN -0.142 nan 8.250 nan 0.000 0.435 252 P HA -0.052 nan 4.420 nan 0.000 0.264 252 P C -1.362 175.717 177.300 -0.369 0.000 1.183 252 P CA 0.142 62.975 63.100 -0.446 0.000 0.763 252 P CB 0.579 32.211 31.700 -0.113 0.000 0.807 253 A N 2.848 125.359 122.820 -0.514 0.000 2.599 253 A HA 0.317 4.636 4.320 -0.001 0.000 0.281 253 A C -0.446 176.892 177.584 -0.409 0.000 1.137 253 A CA -0.729 50.884 52.037 -0.707 0.000 0.767 253 A CB 0.623 18.713 19.000 -1.516 0.000 1.266 253 A HN 0.214 nan 8.150 nan 0.000 0.420 254 K N 1.229 121.492 120.400 -0.229 0.000 2.355 254 K HA 0.038 4.357 4.320 -0.001 0.000 0.270 254 K C 0.710 177.276 176.600 -0.057 0.000 1.003 254 K CA -0.137 56.102 56.287 -0.080 0.000 0.957 254 K CB 0.433 32.921 32.500 -0.021 0.000 0.939 254 K HN 0.722 nan 8.250 nan 0.000 0.482 255 Y N 2.246 122.507 120.300 -0.065 0.000 2.193 255 Y HA -0.286 4.264 4.550 -0.001 0.000 0.285 255 Y C 1.467 177.389 175.900 0.037 0.000 1.166 255 Y CA 1.997 60.092 58.100 -0.009 0.000 1.181 255 Y CB 0.166 38.642 38.460 0.027 0.000 0.976 255 Y HN 0.634 nan 8.280 nan 0.000 0.520 256 D N -0.221 120.242 120.400 0.105 0.000 2.218 256 D HA -0.169 4.471 4.640 -0.001 0.000 0.204 256 D C 1.542 177.841 176.300 -0.002 0.000 0.976 256 D CA 1.420 55.460 54.000 0.066 0.000 0.853 256 D CB -0.166 40.688 40.800 0.089 0.000 0.939 256 D HN 0.507 nan 8.370 nan 0.000 0.481 257 D N 0.560 120.946 120.400 -0.023 0.000 2.123 257 D HA -0.051 4.588 4.640 -0.001 0.000 0.200 257 D C 2.369 178.704 176.300 0.058 0.000 0.976 257 D CA 0.289 54.305 54.000 0.025 0.000 0.831 257 D CB -0.028 40.792 40.800 0.033 0.000 0.974 257 D HN 0.293 nan 8.370 nan 0.000 0.469 258 I N 1.076 121.592 120.570 -0.091 0.000 2.226 258 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 258 I C 2.317 178.303 176.117 -0.218 0.000 1.100 258 I CA 1.152 62.393 61.300 -0.098 0.000 1.374 258 I CB -0.129 37.692 38.000 -0.298 0.000 1.057 258 I HN -0.086 nan 8.210 nan 0.000 0.413 259 K N 0.807 121.082 120.400 -0.209 0.000 2.063 259 K HA -0.245 4.075 4.320 -0.001 0.000 0.208 259 K C 2.180 178.663 176.600 -0.195 0.000 1.048 259 K CA 1.488 57.737 56.287 -0.063 0.000 0.928 259 K CB -0.183 32.406 32.500 0.148 0.000 0.713 259 K HN 0.199 nan 8.250 nan 0.000 0.442 260 K N 1.204 121.524 120.400 -0.132 0.000 2.032 260 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 260 K C 2.067 178.551 176.600 -0.194 0.000 1.048 260 K CA 1.817 58.011 56.287 -0.154 0.000 0.927 260 K CB -0.083 32.377 32.500 -0.067 0.000 0.712 260 K HN 0.131 nan 8.250 nan 0.000 0.441 261 V N -1.366 118.461 119.914 -0.144 0.000 2.427 261 V HA -0.138 3.982 4.120 -0.001 0.000 0.248 261 V C 2.144 178.106 176.094 -0.220 0.000 1.051 261 V CA 1.463 63.663 62.300 -0.167 0.000 1.048 261 V CB -0.539 31.185 31.823 -0.165 0.000 0.666 261 V HN 0.095 nan 8.190 nan 0.000 0.456 262 V N 0.456 120.193 119.914 -0.296 0.000 2.358 262 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 262 V C 2.693 178.604 176.094 -0.305 0.000 1.047 262 V CA 2.502 64.608 62.300 -0.323 0.000 1.035 262 V CB -0.809 30.662 31.823 -0.586 0.000 0.658 262 V HN 0.629 nan 8.190 nan 0.000 0.452 263 K N -0.023 120.031 120.400 -0.576 0.000 2.057 263 K HA -0.266 4.054 4.320 -0.001 0.000 0.207 263 K C 2.307 178.722 176.600 -0.308 0.000 1.049 263 K CA 1.907 57.767 56.287 -0.712 0.000 0.931 263 K CB -0.148 31.698 32.500 -1.090 0.000 0.714 263 K HN 0.507 nan 8.250 nan 0.000 0.440 264 Q N -0.146 119.505 119.800 -0.249 0.000 2.084 264 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 264 Q C 1.843 177.781 176.000 -0.103 0.000 0.978 264 Q CA 1.620 57.334 55.803 -0.148 0.000 0.844 264 Q CB -0.156 28.503 28.738 -0.132 0.000 0.898 264 Q HN 0.446 nan 8.270 nan 0.000 0.426 265 A N 0.397 123.151 122.820 -0.110 0.000 1.930 265 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 265 A C 2.183 179.756 177.584 -0.019 0.000 1.175 265 A CA 1.738 53.738 52.037 -0.063 0.000 0.627 265 A CB -0.767 18.191 19.000 -0.070 0.000 0.815 265 A HN 0.593 nan 8.150 nan 0.000 0.443 266 S N -0.068 115.624 115.700 -0.013 0.000 2.423 266 S HA -0.135 4.334 4.470 -0.001 0.000 0.231 266 S C 1.422 176.056 174.600 0.058 0.000 1.014 266 S CA 1.390 59.624 58.200 0.057 0.000 0.965 266 S CB -0.367 62.895 63.200 0.103 0.000 0.785 266 S HN 0.684 nan 8.310 nan 0.000 0.495 267 E N 0.803 121.010 120.200 0.012 0.000 2.447 267 E HA 0.223 4.572 4.350 -0.001 0.000 0.195 267 E C 1.512 178.120 176.600 0.013 0.000 1.028 267 E CA 0.348 56.758 56.400 0.017 0.000 0.876 267 E CB 0.167 29.861 29.700 -0.008 0.000 0.885 267 E HN 0.671 nan 8.360 nan 0.000 0.500 268 G N 1.740 110.542 108.800 0.003 0.000 3.157 268 G HA2 0.026 3.985 3.960 -0.001 0.000 0.206 268 G HA3 0.026 3.985 3.960 -0.001 0.000 0.206 268 G C -1.318 173.590 174.900 0.014 0.000 1.903 268 G CA -0.226 44.876 45.100 0.002 0.000 0.771 268 G HN -0.028 nan 8.290 nan 0.000 0.750 269 P HA -0.005 nan 4.420 nan 0.000 0.219 269 P C 1.222 178.544 177.300 0.036 0.000 1.146 269 P CA 1.028 64.140 63.100 0.020 0.000 0.808 269 P CB 0.171 31.876 31.700 0.008 0.000 0.779 270 L N -1.101 120.144 121.223 0.037 0.000 2.741 270 L HA 0.224 4.564 4.340 -0.001 0.000 0.237 270 L C 1.207 178.125 176.870 0.080 0.000 1.178 270 L CA -0.505 54.369 54.840 0.056 0.000 0.973 270 L CB -0.215 41.877 42.059 0.055 0.000 1.255 270 L HN -0.102 nan 8.230 nan 0.000 0.498 271 K N 0.737 121.180 120.400 0.071 0.000 2.524 271 K HA 0.116 4.435 4.320 -0.001 0.000 0.279 271 K C 1.286 177.931 176.600 0.076 0.000 0.993 271 K CA 1.135 57.478 56.287 0.094 0.000 1.030 271 K CB 0.370 32.909 32.500 0.066 0.000 0.891 271 K HN 0.248 nan 8.250 nan 0.000 0.488 272 G N 3.478 112.338 108.800 0.100 0.000 2.253 272 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.251 272 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.251 272 G C 0.752 175.597 174.900 -0.092 0.000 0.998 272 G CA 0.516 45.553 45.100 -0.104 0.000 0.621 272 G HN 0.625 nan 8.290 nan 0.000 0.524 273 I N -0.764 119.864 120.570 0.097 0.000 3.132 273 I HA 0.377 4.546 4.170 -0.001 0.000 0.255 273 I C 0.772 177.043 176.117 0.257 0.000 1.118 273 I CA 0.132 61.506 61.300 0.123 0.000 1.463 273 I CB 0.195 38.233 38.000 0.064 0.000 1.356 273 I HN 0.160 nan 8.210 nan 0.000 0.463 274 L N 1.656 123.023 121.223 0.240 0.000 2.280 274 L HA 0.662 5.001 4.340 -0.001 0.000 0.287 274 L C 0.027 177.023 176.870 0.211 0.000 1.023 274 L CA -0.168 54.796 54.840 0.206 0.000 0.819 274 L CB 0.948 43.080 42.059 0.121 0.000 1.212 274 L HN 0.041 nan 8.230 nan 0.000 0.420 275 G N 3.342 112.188 108.800 0.078 0.000 2.521 275 G HA2 0.452 4.411 3.960 -0.001 0.000 0.323 275 G HA3 0.452 4.411 3.960 -0.001 0.000 0.323 275 G C -2.045 172.938 174.900 0.138 0.000 1.211 275 G CA -0.363 44.665 45.100 -0.120 0.000 0.979 275 G HN 0.621 nan 8.290 nan 0.000 0.490 276 Y N -0.570 119.740 120.300 0.015 0.000 2.433 276 Y HA 0.608 5.158 4.550 -0.001 0.000 0.337 276 Y C -0.513 175.437 175.900 0.083 0.000 1.026 276 Y CA -0.678 57.494 58.100 0.121 0.000 1.037 276 Y CB 2.439 40.955 38.460 0.092 0.000 1.245 276 Y HN 0.773 nan 8.280 nan 0.000 0.443 277 T N 4.112 118.369 114.554 -0.493 0.000 2.894 277 T HA 0.367 4.717 4.350 -0.001 0.000 0.309 277 T C -0.475 173.948 174.700 -0.461 0.000 1.208 277 T CA -0.420 61.446 62.100 -0.390 0.000 1.016 277 T CB 1.694 70.484 68.868 -0.131 0.000 1.192 277 T HN 0.865 nan 8.240 nan 0.000 0.491 278 E N 0.855 120.897 120.200 -0.264 0.000 2.601 278 E HA 0.131 4.481 4.350 -0.001 0.000 0.219 278 E C -0.338 176.332 176.600 0.116 0.000 0.964 278 E CA -0.350 56.014 56.400 -0.061 0.000 1.050 278 E CB 0.364 30.096 29.700 0.054 0.000 1.068 278 E HN 0.538 nan 8.360 nan 0.000 0.496 279 H N 1.259 120.313 119.070 -0.026 0.000 2.679 279 H HA 0.099 4.655 4.556 -0.001 0.000 0.369 279 H C 0.624 175.941 175.328 -0.019 0.000 1.178 279 H CA 0.074 56.107 56.048 -0.025 0.000 1.419 279 H CB 0.529 30.261 29.762 -0.050 0.000 1.458 279 H HN -0.064 nan 8.280 nan 0.000 0.605 280 Q N 2.201 122.049 119.800 0.079 0.000 3.184 280 Q HA 0.137 4.477 4.340 -0.001 0.000 0.288 280 Q C 0.049 176.051 176.000 0.005 0.000 1.412 280 Q CA -0.291 55.532 55.803 0.035 0.000 0.991 280 Q CB -0.892 27.844 28.738 -0.003 0.000 1.688 280 Q HN 0.410 nan 8.270 nan 0.000 0.554 281 V N -1.202 118.723 119.914 0.019 0.000 3.083 281 V HA 0.705 4.824 4.120 -0.001 0.000 0.306 281 V C 0.501 176.526 176.094 -0.114 0.000 1.077 281 V CA -0.780 61.460 62.300 -0.099 0.000 1.073 281 V CB 1.398 33.120 31.823 -0.168 0.000 1.081 281 V HN 0.196 nan 8.190 nan 0.000 0.474 282 V N -0.197 119.547 119.914 -0.284 0.000 3.141 282 V HA 0.632 4.751 4.120 -0.001 0.000 0.312 282 V C 1.349 177.087 176.094 -0.593 0.000 1.157 282 V CA 0.044 62.166 62.300 -0.296 0.000 1.041 282 V CB 0.843 32.591 31.823 -0.125 0.000 1.071 282 V HN 1.352 nan 8.190 nan 0.000 0.441 283 S N 1.102 116.475 115.700 -0.545 0.000 2.372 283 S HA -0.267 4.203 4.470 -0.001 0.000 0.227 283 S C 1.951 176.426 174.600 -0.208 0.000 1.044 283 S CA 2.361 60.320 58.200 -0.403 0.000 1.050 283 S CB -1.360 61.858 63.200 0.029 0.000 0.901 283 S HN 1.989 nan 8.310 nan 0.000 0.447 284 S N 2.019 117.608 115.700 -0.185 0.000 2.440 284 S HA -0.149 4.321 4.470 -0.001 0.000 0.238 284 S C 1.252 175.704 174.600 -0.248 0.000 1.010 284 S CA 1.211 59.311 58.200 -0.167 0.000 0.972 284 S CB -0.746 62.370 63.200 -0.139 0.000 0.774 284 S HN 0.525 nan 8.310 nan 0.000 0.501 285 D N 0.633 120.790 120.400 -0.405 0.000 2.350 285 D HA 0.043 4.682 4.640 -0.001 0.000 0.216 285 D C 0.339 176.144 176.300 -0.825 0.000 0.968 285 D CA 0.699 54.332 54.000 -0.613 0.000 0.894 285 D CB -0.252 40.084 40.800 -0.773 0.000 0.909 285 D HN 0.560 nan 8.370 nan 0.000 0.520 286 F N 0.408 120.217 119.950 -0.235 0.000 2.639 286 F HA 0.196 4.723 4.527 -0.001 0.000 0.302 286 F C 0.539 176.290 175.800 -0.081 0.000 1.097 286 F CA -0.681 57.240 58.000 -0.131 0.000 1.294 286 F CB -0.519 38.412 39.000 -0.114 0.000 1.027 286 F HN -0.311 nan 8.300 nan 0.000 0.550 287 N N 0.656 119.329 118.700 -0.045 0.000 2.411 287 N HA 0.011 4.751 4.740 -0.001 0.000 0.265 287 N C 0.663 176.101 175.510 -0.121 0.000 1.266 287 N CA 0.456 53.465 53.050 -0.069 0.000 0.889 287 N CB 0.242 38.652 38.487 -0.128 0.000 1.069 287 N HN 0.059 nan 8.380 nan 0.000 0.476 288 S N -0.001 115.608 115.700 -0.152 0.000 3.382 288 S HA -0.182 4.288 4.470 -0.001 0.000 0.293 288 S C -0.245 174.115 174.600 -0.400 0.000 1.262 288 S CA 0.641 58.411 58.200 -0.717 0.000 0.969 288 S CB -1.057 61.670 63.200 -0.787 0.000 1.136 288 S HN 0.768 nan 8.310 nan 0.000 0.635 289 D N 2.002 122.411 120.400 0.016 0.000 2.312 289 D HA 0.251 4.891 4.640 -0.001 0.000 0.252 289 D C 1.383 177.888 176.300 0.342 0.000 1.150 289 D CA 0.760 54.886 54.000 0.211 0.000 0.870 289 D CB 1.201 42.218 40.800 0.360 0.000 1.153 289 D HN 0.410 nan 8.370 nan 0.000 0.457 290 T N 0.557 115.302 114.554 0.317 0.000 3.148 290 T HA -0.012 4.338 4.350 -0.001 0.000 0.253 290 T C 1.016 175.795 174.700 0.131 0.000 1.134 290 T CA 0.131 62.387 62.100 0.259 0.000 1.051 290 T CB -0.189 68.769 68.868 0.151 0.000 0.959 290 T HN 0.384 nan 8.240 nan 0.000 0.525 291 H N 1.149 120.341 119.070 0.203 0.000 2.690 291 H HA 0.240 4.796 4.556 -0.001 0.000 0.365 291 H C 0.909 176.341 175.328 0.173 0.000 1.142 291 H CA 0.107 56.257 56.048 0.169 0.000 1.417 291 H CB 1.338 31.212 29.762 0.186 0.000 1.446 291 H HN 0.212 nan 8.280 nan 0.000 0.599 292 S N 0.667 116.517 115.700 0.251 0.000 2.446 292 S HA -0.019 4.451 4.470 -0.001 0.000 0.225 292 S C 0.717 175.426 174.600 0.182 0.000 1.016 292 S CA 0.290 58.605 58.200 0.192 0.000 0.943 292 S CB 0.342 63.610 63.200 0.114 0.000 0.786 292 S HN 0.569 nan 8.310 nan 0.000 0.508 293 S N 0.403 116.222 115.700 0.199 0.000 2.563 293 S HA 0.457 4.927 4.470 -0.001 0.000 0.279 293 S C -1.500 173.178 174.600 0.129 0.000 1.155 293 S CA -0.539 57.742 58.200 0.135 0.000 0.928 293 S CB 1.574 64.820 63.200 0.076 0.000 1.107 293 S HN 0.024 nan 8.310 nan 0.000 0.462 294 T N 4.666 119.261 114.554 0.068 0.000 2.892 294 T HA 0.357 4.707 4.350 -0.001 0.000 0.311 294 T C -0.739 174.028 174.700 0.112 0.000 1.033 294 T CA -0.275 61.852 62.100 0.045 0.000 0.991 294 T CB 0.198 69.039 68.868 -0.045 0.000 0.981 294 T HN 0.527 nan 8.240 nan 0.000 0.457 295 F N 3.914 123.880 119.950 0.025 0.000 2.578 295 F HA 0.192 4.719 4.527 -0.001 0.000 0.381 295 F C 0.569 176.361 175.800 -0.012 0.000 1.069 295 F CA -0.444 57.569 58.000 0.022 0.000 1.231 295 F CB 0.424 39.484 39.000 0.100 0.000 1.086 295 F HN 0.385 nan 8.300 nan 0.000 0.564 296 D N 5.898 125.983 120.400 -0.524 0.000 2.467 296 D HA 0.288 4.927 4.640 -0.001 0.000 0.220 296 D C 0.756 176.672 176.300 -0.640 0.000 1.103 296 D CA 0.209 54.017 54.000 -0.320 0.000 0.886 296 D CB 1.371 42.164 40.800 -0.012 0.000 1.025 296 D HN 0.724 nan 8.370 nan 0.000 0.514 297 A N 3.262 125.791 122.820 -0.484 0.000 1.883 297 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 297 A C 2.010 179.628 177.584 0.057 0.000 1.186 297 A CA 1.804 53.756 52.037 -0.142 0.000 0.624 297 A CB -0.777 18.266 19.000 0.073 0.000 0.822 297 A HN 0.583 nan 8.150 nan 0.000 0.444 298 G N -1.171 107.635 108.800 0.010 0.000 2.471 298 G HA2 0.127 4.087 3.960 -0.001 0.000 0.219 298 G HA3 0.127 4.087 3.960 -0.001 0.000 0.219 298 G C 1.511 176.395 174.900 -0.025 0.000 1.125 298 G CA 1.202 46.315 45.100 0.022 0.000 0.775 298 G HN 0.796 nan 8.290 nan 0.000 0.548 299 A N 0.443 123.235 122.820 -0.047 0.000 2.021 299 A HA 0.471 4.791 4.320 -0.001 0.000 0.216 299 A C 1.778 179.297 177.584 -0.109 0.000 1.163 299 A CA 1.020 53.020 52.037 -0.062 0.000 0.676 299 A CB -0.482 18.492 19.000 -0.042 0.000 0.818 299 A HN 0.517 nan 8.150 nan 0.000 0.453 300 G N -1.006 107.729 108.800 -0.108 0.000 2.651 300 G HA2 0.454 4.414 3.960 -0.001 0.000 0.260 300 G HA3 0.454 4.414 3.960 -0.001 0.000 0.260 300 G C -0.483 174.278 174.900 -0.233 0.000 1.216 300 G CA 0.012 45.070 45.100 -0.070 0.000 0.913 300 G HN 0.644 nan 8.290 nan 0.000 0.535 301 I N -0.917 119.526 120.570 -0.213 0.000 2.743 301 I HA 0.579 4.749 4.170 -0.001 0.000 0.292 301 I C -0.605 175.400 176.117 -0.186 0.000 1.343 301 I CA -0.884 60.229 61.300 -0.311 0.000 1.038 301 I CB 1.858 39.739 38.000 -0.199 0.000 1.311 301 I HN 0.753 nan 8.210 nan 0.000 0.426 302 A N 5.750 128.459 122.820 -0.185 0.000 2.324 302 A HA 0.576 4.896 4.320 -0.001 0.000 0.330 302 A C -0.153 177.414 177.584 -0.029 0.000 1.165 302 A CA -0.531 51.480 52.037 -0.044 0.000 0.813 302 A CB 1.579 20.616 19.000 0.062 0.000 1.197 302 A HN 0.842 nan 8.150 nan 0.000 0.484 303 L N 1.627 122.862 121.223 0.021 0.000 2.168 303 L HA 0.235 4.575 4.340 -0.001 0.000 0.203 303 L C 0.514 177.445 176.870 0.102 0.000 1.078 303 L CA 1.951 56.842 54.840 0.084 0.000 0.780 303 L CB -0.420 41.766 42.059 0.211 0.000 0.939 303 L HN 0.982 nan 8.230 nan 0.000 0.451 304 N N -4.183 114.596 118.700 0.132 0.000 3.277 304 N HA 0.154 4.893 4.740 -0.001 0.000 0.278 304 N C -0.240 175.330 175.510 0.101 0.000 1.544 304 N CA -0.265 52.856 53.050 0.119 0.000 0.869 304 N CB -0.230 38.346 38.487 0.148 0.000 1.584 304 N HN -0.242 nan 8.380 nan 0.000 0.564 305 D N -1.332 119.115 120.400 0.078 0.000 2.350 305 D HA -0.057 4.583 4.640 -0.001 0.000 0.216 305 D C 0.102 176.266 176.300 -0.226 0.000 0.968 305 D CA 1.453 55.411 54.000 -0.071 0.000 0.894 305 D CB -0.161 40.578 40.800 -0.102 0.000 0.909 305 D HN 0.555 nan 8.370 nan 0.000 0.520 306 H N -2.112 116.998 119.070 0.067 0.000 2.923 306 H HA 0.243 4.799 4.556 -0.001 0.000 0.268 306 H C -0.787 174.675 175.328 0.223 0.000 1.148 306 H CA -0.262 55.843 56.048 0.096 0.000 1.146 306 H CB 0.560 30.364 29.762 0.071 0.000 1.607 306 H HN -0.104 nan 8.280 nan 0.000 0.566 307 F N 2.302 122.305 119.950 0.088 0.000 2.671 307 F HA 0.467 4.993 4.527 -0.001 0.000 0.332 307 F C -0.998 174.835 175.800 0.056 0.000 1.189 307 F CA -1.520 56.523 58.000 0.070 0.000 0.988 307 F CB 0.890 39.929 39.000 0.066 0.000 1.258 307 F HN -0.118 nan 8.300 nan 0.000 0.471 308 V N 2.328 122.138 119.914 -0.173 0.000 3.078 308 V HA 0.664 4.784 4.120 -0.001 0.000 0.311 308 V C -1.487 174.482 176.094 -0.208 0.000 1.138 308 V CA -1.129 61.081 62.300 -0.150 0.000 1.007 308 V CB 2.088 33.937 31.823 0.043 0.000 1.045 308 V HN 0.721 nan 8.190 nan 0.000 0.432 309 K N 2.487 122.814 120.400 -0.123 0.000 2.394 309 K HA 0.723 5.043 4.320 -0.001 0.000 0.260 309 K C -1.620 174.993 176.600 0.022 0.000 0.967 309 K CA -0.684 55.543 56.287 -0.099 0.000 0.855 309 K CB 1.436 33.852 32.500 -0.140 0.000 1.101 309 K HN 0.844 nan 8.250 nan 0.000 0.433 310 L N 5.415 126.667 121.223 0.048 0.000 2.329 310 L HA 0.519 4.858 4.340 -0.001 0.000 0.279 310 L C -0.431 176.425 176.870 -0.022 0.000 1.014 310 L CA -1.217 53.694 54.840 0.117 0.000 0.814 310 L CB 1.504 43.726 42.059 0.271 0.000 1.257 310 L HN 0.495 nan 8.230 nan 0.000 0.424 311 I N 1.907 122.376 120.570 -0.168 0.000 2.404 311 I HA 0.434 4.603 4.170 -0.001 0.000 0.293 311 I C -0.029 175.883 176.117 -0.341 0.000 0.992 311 I CA -0.165 60.959 61.300 -0.293 0.000 1.149 311 I CB 1.622 39.403 38.000 -0.364 0.000 1.315 311 I HN 0.521 nan 8.210 nan 0.000 0.446 312 S N 5.673 121.183 115.700 -0.317 0.000 2.575 312 S HA 0.587 5.057 4.470 -0.001 0.000 0.278 312 S C -1.487 172.950 174.600 -0.272 0.000 1.139 312 S CA -0.517 57.557 58.200 -0.210 0.000 0.954 312 S CB 0.790 63.985 63.200 -0.008 0.000 1.054 312 S HN 0.403 nan 8.310 nan 0.000 0.483 313 W N 4.035 125.192 121.300 -0.239 0.000 2.375 313 W HA 0.624 5.283 4.660 -0.001 0.000 0.336 313 W C -0.336 176.120 176.519 -0.106 0.000 1.160 313 W CA -0.436 56.703 57.345 -0.343 0.000 1.266 313 W CB 0.689 29.454 29.460 -1.158 0.000 1.195 313 W HN 0.682 nan 8.180 nan 0.000 0.599 314 Y N -0.278 120.051 120.300 0.048 0.000 2.390 314 Y HA 0.231 4.780 4.550 -0.001 0.000 0.324 314 Y C -0.932 175.046 175.900 0.131 0.000 1.151 314 Y CA -1.562 56.588 58.100 0.082 0.000 1.053 314 Y CB 0.985 39.491 38.460 0.077 0.000 1.277 314 Y HN 0.328 nan 8.280 nan 0.000 0.432 315 D N 4.824 125.361 120.400 0.228 0.000 2.383 315 D HA -0.021 4.618 4.640 -0.001 0.000 0.245 315 D C 0.656 177.077 176.300 0.200 0.000 1.263 315 D CA 0.101 54.207 54.000 0.177 0.000 0.936 315 D CB 0.551 41.523 40.800 0.287 0.000 1.053 315 D HN 0.882 nan 8.370 nan 0.000 0.507 316 N N 3.215 121.922 118.700 0.010 0.000 2.430 316 N HA -0.198 4.542 4.740 -0.001 0.000 0.186 316 N C 0.713 176.356 175.510 0.220 0.000 1.032 316 N CA 0.955 54.083 53.050 0.131 0.000 0.893 316 N CB 0.136 38.574 38.487 -0.081 0.000 0.957 316 N HN 0.576 nan 8.380 nan 0.000 0.442 317 E N -0.318 120.027 120.200 0.241 0.000 2.110 317 E HA 0.080 4.429 4.350 -0.001 0.000 0.193 317 E C 1.345 178.095 176.600 0.250 0.000 0.950 317 E CA 0.168 56.727 56.400 0.265 0.000 0.840 317 E CB -0.178 29.733 29.700 0.353 0.000 0.809 317 E HN 0.169 nan 8.360 nan 0.000 0.465 318 F N 1.443 121.439 119.950 0.077 0.000 2.163 318 F HA -0.039 4.488 4.527 -0.001 0.000 0.297 318 F C 2.280 178.116 175.800 0.060 0.000 1.094 318 F CA 1.485 59.470 58.000 -0.025 0.000 1.290 318 F CB -0.222 38.737 39.000 -0.068 0.000 1.017 318 F HN 0.048 nan 8.300 nan 0.000 0.483 319 G N -1.289 107.701 108.800 0.316 0.000 2.433 319 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.216 319 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.216 319 G C 1.501 176.492 174.900 0.152 0.000 1.186 319 G CA 0.955 46.196 45.100 0.235 0.000 0.779 319 G HN 0.431 nan 8.290 nan 0.000 0.543 320 Y N 1.970 122.331 120.300 0.103 0.000 2.128 320 Y HA -0.155 4.394 4.550 -0.001 0.000 0.284 320 Y C 3.173 179.072 175.900 -0.002 0.000 1.154 320 Y CA 1.913 60.051 58.100 0.064 0.000 1.149 320 Y CB -0.234 38.287 38.460 0.102 0.000 0.976 320 Y HN 0.227 nan 8.280 nan 0.000 0.505 321 S N 0.381 116.108 115.700 0.045 0.000 2.383 321 S HA -0.204 4.266 4.470 -0.001 0.000 0.229 321 S C 1.774 176.252 174.600 -0.203 0.000 1.030 321 S CA 1.339 59.483 58.200 -0.093 0.000 1.002 321 S CB -0.389 62.726 63.200 -0.141 0.000 0.829 321 S HN 0.568 nan 8.310 nan 0.000 0.467 322 N N 0.688 119.260 118.700 -0.213 0.000 2.270 322 N HA 0.013 4.753 4.740 -0.001 0.000 0.181 322 N C 1.717 177.117 175.510 -0.183 0.000 1.016 322 N CA 0.587 53.519 53.050 -0.197 0.000 0.870 322 N CB -0.050 38.340 38.487 -0.162 0.000 0.979 322 N HN 0.211 nan 8.380 nan 0.000 0.431 323 R N 0.845 121.218 120.500 -0.212 0.000 2.115 323 R HA 0.020 4.359 4.340 -0.001 0.000 0.230 323 R C 2.205 178.332 176.300 -0.288 0.000 1.111 323 R CA 0.384 56.339 56.100 -0.242 0.000 0.976 323 R CB -0.986 29.159 30.300 -0.259 0.000 0.870 323 R HN 0.097 nan 8.270 nan 0.000 0.445 324 V N 0.582 120.283 119.914 -0.355 0.000 2.343 324 V HA -0.193 3.927 4.120 -0.001 0.000 0.247 324 V C 2.521 178.503 176.094 -0.187 0.000 1.051 324 V CA 1.513 63.642 62.300 -0.286 0.000 1.036 324 V CB -0.461 31.214 31.823 -0.247 0.000 0.654 324 V HN 0.011 nan 8.190 nan 0.000 0.451 325 V N 0.136 119.950 119.914 -0.167 0.000 2.358 325 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 325 V C 2.273 178.294 176.094 -0.122 0.000 1.047 325 V CA 2.104 64.327 62.300 -0.128 0.000 1.035 325 V CB -0.676 31.073 31.823 -0.123 0.000 0.658 325 V HN 0.553 nan 8.190 nan 0.000 0.452 326 D N -0.101 120.212 120.400 -0.144 0.000 2.144 326 D HA -0.148 4.491 4.640 -0.001 0.000 0.199 326 D C 1.943 178.155 176.300 -0.147 0.000 0.984 326 D CA 1.068 54.983 54.000 -0.142 0.000 0.834 326 D CB -0.271 40.426 40.800 -0.172 0.000 0.955 326 D HN 0.341 nan 8.370 nan 0.000 0.465 327 L N 0.341 121.456 121.223 -0.179 0.000 2.046 327 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 327 L C 2.180 178.948 176.870 -0.170 0.000 1.077 327 L CA 1.517 56.239 54.840 -0.196 0.000 0.747 327 L CB -0.481 41.450 42.059 -0.214 0.000 0.896 327 L HN -0.029 nan 8.230 nan 0.000 0.432 328 M N -1.149 118.374 119.600 -0.127 0.000 2.175 328 M HA -0.143 4.337 4.480 -0.001 0.000 0.264 328 M C 2.248 178.575 176.300 0.045 0.000 1.063 328 M CA 1.550 56.836 55.300 -0.024 0.000 1.119 328 M CB -0.574 32.065 32.600 0.065 0.000 1.377 328 M HN 0.438 nan 8.290 nan 0.000 0.415 329 A N -0.556 122.253 122.820 -0.017 0.000 1.933 329 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 329 A C 2.043 179.624 177.584 -0.006 0.000 1.175 329 A CA 1.610 53.635 52.037 -0.019 0.000 0.628 329 A CB -1.123 17.854 19.000 -0.039 0.000 0.814 329 A HN 0.563 nan 8.150 nan 0.000 0.444 330 H N -0.492 118.517 119.070 -0.101 0.000 2.363 330 H HA -0.010 4.546 4.556 -0.001 0.000 0.301 330 H C 1.977 177.259 175.328 -0.078 0.000 1.074 330 H CA 1.827 57.826 56.048 -0.081 0.000 1.354 330 H CB -0.160 29.538 29.762 -0.107 0.000 1.397 330 H HN 0.475 nan 8.280 nan 0.000 0.516 331 M N 0.296 119.786 119.600 -0.183 0.000 2.108 331 M HA -0.139 4.341 4.480 -0.001 0.000 0.261 331 M C 2.834 179.152 176.300 0.029 0.000 1.066 331 M CA 1.599 56.747 55.300 -0.254 0.000 1.107 331 M CB -0.229 32.089 32.600 -0.470 0.000 1.356 331 M HN 0.319 nan 8.290 nan 0.000 0.406 332 A N 0.295 123.173 122.820 0.096 0.000 1.933 332 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 332 A C 2.265 179.837 177.584 -0.021 0.000 1.175 332 A CA 2.113 54.183 52.037 0.055 0.000 0.628 332 A CB -0.962 18.019 19.000 -0.031 0.000 0.814 332 A HN 0.601 nan 8.150 nan 0.000 0.444 333 S N -0.895 114.758 115.700 -0.079 0.000 2.481 333 S HA -0.033 4.437 4.470 -0.001 0.000 0.231 333 S C 1.433 175.976 174.600 -0.095 0.000 0.996 333 S CA 1.050 59.193 58.200 -0.094 0.000 0.942 333 S CB -0.080 63.048 63.200 -0.121 0.000 0.768 333 S HN 0.446 nan 8.310 nan 0.000 0.520 334 K N 0.949 121.295 120.400 -0.090 0.000 2.393 334 K HA 0.296 4.616 4.320 -0.001 0.000 0.193 334 K C 0.504 177.113 176.600 0.014 0.000 1.026 334 K CA 0.111 56.376 56.287 -0.037 0.000 1.064 334 K CB -0.008 32.506 32.500 0.024 0.000 0.833 334 K HN 0.485 nan 8.250 nan 0.000 0.521 335 E N 0.000 120.219 120.200 0.032 0.000 2.725 335 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 335 E CA 0.000 56.423 56.400 0.038 0.000 0.976 335 E CB 0.000 29.725 29.700 0.041 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440