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 2gsz_1_E DATA FIRST_RESID 12 DATA SEQUENCE ELKILEIIKE AIELGASDIH LTAGAPPAVR IDGYIKFLKD FPRLTPEDTQ DATA SEQUENCE KLAYSVXSEK HRQKLEENGQ VDFSFGVRGV GRFRANVFYQ RGSVAAALRS DATA SEQUENCE LPAEIPEFKK LGLPDKVLEL CHRKXGLILV TGPTGSGKST TIASXIDYIN DATA SEQUENCE QTKSYHIITI EDPIEYVFKH KKSIVNQREV GEDTKSFADA LRAALREDPD DATA SEQUENCE VIFVGEXRDL ETVETALRAA ETGHLVFGTL HTNTAIDTIH RIVDIFPLNQ DATA SEQUENCE QEQVRIVLSF ILQGIISQRL LPKIGGGRVL AYELLIPNTA IRNLIRENKL DATA SEQUENCE QQVYSLXQXX XXXXXXQTXN QTLYKLYKQG LITLEDAXEA SPDPKELER 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.325 176.600 -0.458 0.000 1.382 12 E CA 0.000 56.038 56.400 -0.604 0.000 0.976 12 E CB 0.000 29.288 29.700 -0.687 0.000 0.812 13 L N 1.902 122.960 121.223 -0.274 0.000 2.556 13 L HA 0.483 4.821 4.340 -0.003 0.000 0.245 13 L C -0.943 175.876 176.870 -0.086 0.000 1.174 13 L CA -0.070 54.663 54.840 -0.177 0.000 1.117 13 L CB 0.131 42.096 42.059 -0.157 0.000 1.409 13 L HN 0.203 nan 8.230 nan 0.000 0.411 14 K N 1.594 121.962 120.400 -0.054 0.000 2.323 14 K HA 0.260 4.578 4.320 -0.003 0.000 0.259 14 K C 0.972 177.574 176.600 0.004 0.000 0.947 14 K CA -0.446 55.835 56.287 -0.010 0.000 0.819 14 K CB 2.730 35.239 32.500 0.015 0.000 1.109 14 K HN 0.233 nan 8.250 nan 0.000 0.429 15 I N 3.036 123.614 120.570 0.013 0.000 2.151 15 I HA -0.317 3.851 4.170 -0.003 0.000 0.243 15 I C 1.654 177.799 176.117 0.046 0.000 1.080 15 I CA 1.512 62.825 61.300 0.022 0.000 1.339 15 I CB -0.000 38.023 38.000 0.039 0.000 1.039 15 I HN 0.583 nan 8.210 nan 0.000 0.409 16 L N 0.816 122.082 121.223 0.071 0.000 2.151 16 L HA -0.299 4.039 4.340 -0.003 0.000 0.215 16 L C 2.294 179.202 176.870 0.063 0.000 1.084 16 L CA 2.177 57.066 54.840 0.083 0.000 0.764 16 L CB -0.739 41.369 42.059 0.081 0.000 0.891 16 L HN 0.438 nan 8.230 nan 0.000 0.435 17 E N -1.552 118.677 120.200 0.050 0.000 2.452 17 E HA 0.029 4.377 4.350 -0.003 0.000 0.197 17 E C 2.077 178.703 176.600 0.042 0.000 1.022 17 E CA 0.110 56.543 56.400 0.054 0.000 0.890 17 E CB 0.153 29.893 29.700 0.066 0.000 0.918 17 E HN 0.584 nan 8.360 nan 0.000 0.496 18 I N 0.208 120.789 120.570 0.019 0.000 2.852 18 I HA -0.104 4.064 4.170 -0.003 0.000 0.264 18 I C 2.023 178.129 176.117 -0.019 0.000 1.179 18 I CA 0.468 61.769 61.300 0.001 0.000 1.480 18 I CB 0.097 38.086 38.000 -0.018 0.000 1.111 18 I HN 0.089 nan 8.210 nan 0.000 0.441 19 I N 0.914 121.469 120.570 -0.025 0.000 2.394 19 I HA -0.240 3.928 4.170 -0.003 0.000 0.251 19 I C 2.581 178.706 176.117 0.014 0.000 1.136 19 I CA 1.222 62.490 61.300 -0.054 0.000 1.425 19 I CB -0.155 37.818 38.000 -0.044 0.000 1.079 19 I HN 0.151 nan 8.210 nan 0.000 0.425 20 K N 0.853 121.276 120.400 0.038 0.000 1.991 20 K HA -0.228 4.090 4.320 -0.003 0.000 0.212 20 K C 1.850 178.475 176.600 0.043 0.000 1.049 20 K CA 1.664 57.981 56.287 0.050 0.000 0.932 20 K CB -0.058 32.474 32.500 0.054 0.000 0.717 20 K HN 0.272 nan 8.250 nan 0.000 0.441 21 E N -0.686 119.538 120.200 0.040 0.000 2.478 21 E HA -0.092 4.256 4.350 -0.003 0.000 0.198 21 E C 1.436 178.052 176.600 0.028 0.000 1.046 21 E CA 0.331 56.755 56.400 0.040 0.000 0.870 21 E CB 0.217 29.948 29.700 0.052 0.000 0.818 21 E HN 0.360 nan 8.360 nan 0.000 0.527 22 A N 0.732 123.560 122.820 0.012 0.000 1.903 22 A HA -0.089 4.229 4.320 -0.003 0.000 0.213 22 A C 1.996 179.593 177.584 0.022 0.000 1.185 22 A CA 0.726 52.761 52.037 -0.004 0.000 0.628 22 A CB -0.186 18.777 19.000 -0.061 0.000 0.830 22 A HN 0.201 nan 8.150 nan 0.000 0.446 23 I N -0.696 119.902 120.570 0.046 0.000 3.030 23 I HA 0.044 4.213 4.170 -0.003 0.000 0.270 23 I C 1.970 178.116 176.117 0.048 0.000 1.211 23 I CA 1.181 62.520 61.300 0.064 0.000 1.479 23 I CB -0.504 37.556 38.000 0.100 0.000 1.105 23 I HN 0.473 nan 8.210 nan 0.000 0.447 24 E N 2.350 122.575 120.200 0.042 0.000 2.038 24 E HA -0.225 4.124 4.350 -0.003 0.000 0.195 24 E C 2.049 178.670 176.600 0.034 0.000 1.000 24 E CA 1.695 58.117 56.400 0.036 0.000 0.803 24 E CB -0.242 29.479 29.700 0.036 0.000 0.750 24 E HN 0.582 nan 8.360 nan 0.000 0.448 25 L N 0.108 121.352 121.223 0.035 0.000 2.551 25 L HA 0.064 4.402 4.340 -0.003 0.000 0.228 25 L C 1.034 177.926 176.870 0.036 0.000 1.153 25 L CA 0.497 55.357 54.840 0.035 0.000 0.851 25 L CB -0.200 41.880 42.059 0.035 0.000 0.959 25 L HN 0.478 nan 8.230 nan 0.000 0.451 26 G N 0.667 109.489 108.800 0.037 0.000 2.546 26 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.285 26 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.285 26 G C -0.009 174.916 174.900 0.042 0.000 1.105 26 G CA -0.048 45.077 45.100 0.040 0.000 1.189 26 G HN 0.469 nan 8.290 nan 0.000 0.534 27 A N 0.334 123.180 122.820 0.043 0.000 2.303 27 A HA 0.903 5.221 4.320 -0.003 0.000 0.317 27 A C 1.423 179.036 177.584 0.048 0.000 1.149 27 A CA 0.716 52.775 52.037 0.037 0.000 0.822 27 A CB 1.068 20.078 19.000 0.017 0.000 1.131 27 A HN 1.800 nan 8.150 nan 0.000 0.493 28 S N 0.741 116.467 115.700 0.043 0.000 2.421 28 S HA 0.145 4.613 4.470 -0.003 0.000 0.224 28 S C 0.087 174.710 174.600 0.039 0.000 1.035 28 S CA 1.008 59.238 58.200 0.050 0.000 0.953 28 S CB -0.194 63.035 63.200 0.047 0.000 0.810 28 S HN 0.694 nan 8.310 nan 0.000 0.497 29 D N 0.091 120.505 120.400 0.023 0.000 2.753 29 D HA 0.609 5.247 4.640 -0.003 0.000 0.224 29 D C -1.205 175.073 176.300 -0.037 0.000 1.213 29 D CA -0.596 53.397 54.000 -0.011 0.000 0.833 29 D CB 2.218 43.062 40.800 0.073 0.000 1.607 29 D HN 0.414 nan 8.370 nan 0.000 0.463 30 I N -1.388 119.095 120.570 -0.146 0.000 2.562 30 I HA 0.615 4.783 4.170 -0.003 0.000 0.301 30 I C -1.144 174.847 176.117 -0.210 0.000 1.003 30 I CA -0.082 61.144 61.300 -0.123 0.000 1.127 30 I CB 1.705 39.606 38.000 -0.164 0.000 1.304 30 I HN 0.278 nan 8.210 nan 0.000 0.446 31 H N 6.178 125.203 119.070 -0.075 0.000 2.782 31 H HA 0.551 5.105 4.556 -0.003 0.000 0.347 31 H C -1.308 173.985 175.328 -0.058 0.000 1.038 31 H CA -0.507 55.507 56.048 -0.056 0.000 1.255 31 H CB 2.005 31.735 29.762 -0.054 0.000 1.623 31 H HN 0.536 nan 8.280 nan 0.000 0.525 32 L N 1.703 122.938 121.223 0.020 0.000 2.334 32 L HA 0.636 4.974 4.340 -0.003 0.000 0.272 32 L C 0.541 177.401 176.870 -0.017 0.000 1.020 32 L CA -0.593 54.241 54.840 -0.010 0.000 0.812 32 L CB 2.169 44.190 42.059 -0.064 0.000 1.264 32 L HN 0.465 nan 8.230 nan 0.000 0.439 33 T N -0.813 113.736 114.554 -0.008 0.000 2.769 33 T HA 0.522 4.871 4.350 -0.003 0.000 0.306 33 T C 0.431 175.121 174.700 -0.016 0.000 1.400 33 T CA 0.377 62.464 62.100 -0.022 0.000 1.007 33 T CB 1.818 70.703 68.868 0.029 0.000 1.392 33 T HN 0.667 nan 8.240 nan 0.000 0.500 34 A N 1.138 123.942 122.820 -0.026 0.000 1.841 34 A HA 0.245 4.563 4.320 -0.003 0.000 0.214 34 A C 2.173 179.756 177.584 -0.002 0.000 1.195 34 A CA 2.069 54.093 52.037 -0.021 0.000 0.611 34 A CB -1.355 17.631 19.000 -0.023 0.000 0.835 34 A HN 1.047 nan 8.150 nan 0.000 0.443 35 G N -1.382 107.425 108.800 0.012 0.000 2.776 35 G HA2 0.392 4.351 3.960 -0.003 0.000 0.209 35 G HA3 0.392 4.351 3.960 -0.003 0.000 0.209 35 G C 0.479 175.384 174.900 0.008 0.000 1.145 35 G CA 1.109 46.215 45.100 0.010 0.000 0.791 35 G HN 0.918 nan 8.290 nan 0.000 0.530 36 A N -0.351 122.490 122.820 0.035 0.000 2.475 36 A HA 0.916 5.234 4.320 -0.003 0.000 0.281 36 A C -2.875 174.748 177.584 0.065 0.000 1.263 36 A CA -1.487 50.574 52.037 0.040 0.000 0.776 36 A CB 1.277 20.364 19.000 0.146 0.000 1.347 36 A HN 0.014 nan 8.150 nan 0.000 0.443 37 P HA 0.464 nan 4.420 nan 0.000 0.284 37 P C -2.791 174.639 177.300 0.217 0.000 1.258 37 P CA -1.839 61.336 63.100 0.125 0.000 0.824 37 P CB -0.245 31.518 31.700 0.105 0.000 1.038 38 P HA 0.031 nan 4.420 nan 0.000 0.263 38 P C -0.527 176.825 177.300 0.088 0.000 1.168 38 P CA 1.108 64.254 63.100 0.077 0.000 0.759 38 P CB -0.026 31.694 31.700 0.033 0.000 0.782 39 A N 2.945 125.779 122.820 0.022 0.000 2.356 39 A HA 0.733 5.051 4.320 -0.003 0.000 0.323 39 A C -1.010 176.546 177.584 -0.046 0.000 1.119 39 A CA -0.569 51.407 52.037 -0.102 0.000 0.790 39 A CB 1.428 20.259 19.000 -0.283 0.000 1.273 39 A HN 0.344 nan 8.150 nan 0.000 0.452 40 V N 1.366 121.233 119.914 -0.077 0.000 2.760 40 V HA 0.465 4.584 4.120 -0.003 0.000 0.309 40 V C -0.052 176.026 176.094 -0.027 0.000 1.077 40 V CA -0.688 61.600 62.300 -0.020 0.000 0.910 40 V CB 1.941 33.758 31.823 -0.010 0.000 1.008 40 V HN 0.969 nan 8.190 nan 0.000 0.424 41 R N 3.775 124.288 120.500 0.022 0.000 2.265 41 R HA 0.649 4.987 4.340 -0.003 0.000 0.314 41 R C -1.388 174.927 176.300 0.026 0.000 1.053 41 R CA -0.315 55.792 56.100 0.013 0.000 0.931 41 R CB 0.595 30.914 30.300 0.032 0.000 1.024 41 R HN 0.633 nan 8.270 nan 0.000 0.457 42 I N 4.754 125.347 120.570 0.039 0.000 2.410 42 I HA 0.228 4.396 4.170 -0.003 0.000 0.286 42 I C 0.047 176.207 176.117 0.073 0.000 1.009 42 I CA -0.287 61.046 61.300 0.055 0.000 1.111 42 I CB 1.943 39.980 38.000 0.062 0.000 1.262 42 I HN 0.734 nan 8.210 nan 0.000 0.443 43 D N 4.382 124.806 120.400 0.040 0.000 2.202 43 D HA -0.171 4.467 4.640 -0.003 0.000 0.165 43 D C 1.148 177.385 176.300 -0.105 0.000 1.170 43 D CA 2.108 56.117 54.000 0.016 0.000 1.110 43 D CB -0.917 39.951 40.800 0.112 0.000 1.160 43 D HN 1.127 nan 8.370 nan 0.000 0.496 44 G N -1.133 107.585 108.800 -0.136 0.000 2.183 44 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.168 44 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.168 44 G C -0.236 174.409 174.900 -0.424 0.000 1.008 44 G CA 0.055 44.993 45.100 -0.270 0.000 0.677 44 G HN 0.340 nan 8.290 nan 0.000 0.498 45 Y N -0.338 119.953 120.300 -0.015 0.000 2.468 45 Y HA 0.785 5.333 4.550 -0.003 0.000 0.342 45 Y C 0.522 176.383 175.900 -0.065 0.000 1.021 45 Y CA -1.353 56.727 58.100 -0.033 0.000 1.079 45 Y CB 1.448 39.898 38.460 -0.018 0.000 1.226 45 Y HN 0.059 nan 8.280 nan 0.000 0.460 46 I N 2.772 123.372 120.570 0.049 0.000 2.377 46 I HA 0.411 4.579 4.170 -0.003 0.000 0.293 46 I C -0.788 175.227 176.117 -0.170 0.000 0.987 46 I CA -0.664 60.568 61.300 -0.113 0.000 1.185 46 I CB 1.386 39.244 38.000 -0.237 0.000 1.341 46 I HN 0.427 nan 8.210 nan 0.000 0.455 47 K N 5.497 125.788 120.400 -0.181 0.000 2.378 47 K HA 0.554 4.872 4.320 -0.003 0.000 0.252 47 K C -1.297 175.195 176.600 -0.178 0.000 0.931 47 K CA -0.380 55.834 56.287 -0.120 0.000 0.794 47 K CB 1.300 33.817 32.500 0.028 0.000 1.181 47 K HN 0.179 nan 8.250 nan 0.000 0.425 48 F N 3.772 123.738 119.950 0.025 0.000 2.444 48 F HA 0.204 4.729 4.527 -0.003 0.000 0.360 48 F C 0.705 176.521 175.800 0.027 0.000 1.106 48 F CA -1.163 56.851 58.000 0.024 0.000 1.170 48 F CB -0.047 38.963 39.000 0.017 0.000 1.113 48 F HN 0.297 nan 8.300 nan 0.000 0.521 49 L N 2.581 123.909 121.223 0.175 0.000 2.437 49 L HA 0.276 4.615 4.340 -0.003 0.000 0.243 49 L C 1.396 178.347 176.870 0.136 0.000 1.346 49 L CA -0.346 54.573 54.840 0.132 0.000 1.233 49 L CB -0.568 41.545 42.059 0.089 0.000 1.436 49 L HN 0.629 nan 8.230 nan 0.000 0.416 50 K N -1.112 119.376 120.400 0.146 0.000 2.520 50 K HA -0.245 4.073 4.320 -0.003 0.000 0.198 50 K C 0.530 177.200 176.600 0.118 0.000 1.045 50 K CA 1.536 57.888 56.287 0.107 0.000 0.934 50 K CB -0.466 32.073 32.500 0.064 0.000 0.766 50 K HN 0.524 nan 8.250 nan 0.000 0.483 51 D N 0.336 120.810 120.400 0.123 0.000 2.370 51 D HA -0.226 4.412 4.640 -0.003 0.000 0.190 51 D C 1.320 177.750 176.300 0.217 0.000 1.019 51 D CA 2.308 56.387 54.000 0.131 0.000 0.869 51 D CB -0.106 40.763 40.800 0.114 0.000 0.944 51 D HN 0.477 nan 8.370 nan 0.000 0.456 52 F N -1.364 118.601 119.950 0.024 0.000 2.102 52 F HA 0.224 4.749 4.527 -0.003 0.000 0.254 52 F C -1.889 173.923 175.800 0.019 0.000 0.975 52 F CA -1.045 56.966 58.000 0.018 0.000 1.176 52 F CB 0.229 39.239 39.000 0.016 0.000 1.358 52 F HN -0.246 nan 8.300 nan 0.000 0.728 53 P HA -0.049 nan 4.420 nan 0.000 0.259 53 P C -0.728 176.538 177.300 -0.057 0.000 1.163 53 P CA 0.638 63.649 63.100 -0.148 0.000 0.760 53 P CB 0.383 32.048 31.700 -0.059 0.000 0.762 54 R N 2.331 122.774 120.500 -0.096 0.000 2.546 54 R HA 0.269 4.607 4.340 -0.003 0.000 0.266 54 R C -0.006 176.279 176.300 -0.026 0.000 1.086 54 R CA -1.079 54.998 56.100 -0.038 0.000 1.160 54 R CB 0.236 30.511 30.300 -0.042 0.000 1.138 54 R HN 0.305 nan 8.270 nan 0.000 0.567 55 L N 2.549 123.761 121.223 -0.019 0.000 2.894 55 L HA -0.094 4.244 4.340 -0.003 0.000 0.286 55 L C 0.192 177.049 176.870 -0.021 0.000 1.077 55 L CA 1.114 55.942 54.840 -0.019 0.000 1.070 55 L CB -0.946 41.094 42.059 -0.032 0.000 1.470 55 L HN 0.568 nan 8.230 nan 0.000 0.452 56 T N 5.121 119.667 114.554 -0.014 0.000 2.934 56 T HA 0.130 4.478 4.350 -0.003 0.000 0.306 56 T C -1.699 172.982 174.700 -0.031 0.000 1.042 56 T CA -1.046 61.037 62.100 -0.030 0.000 1.145 56 T CB 0.209 69.061 68.868 -0.027 0.000 0.982 56 T HN 0.378 nan 8.240 nan 0.000 0.544 57 P HA 0.062 nan 4.420 nan 0.000 0.306 57 P C 0.957 178.235 177.300 -0.036 0.000 1.301 57 P CA -0.366 62.713 63.100 -0.035 0.000 0.744 57 P CB 0.530 32.207 31.700 -0.039 0.000 1.400 58 E N -0.240 119.940 120.200 -0.033 0.000 2.409 58 E HA -0.167 4.182 4.350 -0.003 0.000 0.198 58 E C -0.339 176.230 176.600 -0.051 0.000 1.024 58 E CA 0.871 57.249 56.400 -0.036 0.000 0.861 58 E CB -0.505 29.180 29.700 -0.024 0.000 0.788 58 E HN 0.262 nan 8.360 nan 0.000 0.521 59 D N 0.191 120.559 120.400 -0.053 0.000 2.889 59 D HA -0.000 4.638 4.640 -0.003 0.000 0.243 59 D C 0.914 177.178 176.300 -0.060 0.000 1.270 59 D CA 0.167 54.130 54.000 -0.062 0.000 0.838 59 D CB 0.651 41.414 40.800 -0.062 0.000 1.040 59 D HN 0.144 nan 8.370 nan 0.000 0.480 60 T N -2.868 111.648 114.554 -0.064 0.000 3.007 60 T HA -0.197 4.151 4.350 -0.003 0.000 0.270 60 T C 1.812 176.480 174.700 -0.054 0.000 1.107 60 T CA 0.490 62.550 62.100 -0.068 0.000 1.118 60 T CB 0.106 68.919 68.868 -0.092 0.000 0.889 60 T HN 0.071 nan 8.240 nan 0.000 0.506 61 Q N 1.784 121.552 119.800 -0.054 0.000 1.998 61 Q HA -0.202 4.136 4.340 -0.003 0.000 0.209 61 Q C 2.326 178.347 176.000 0.035 0.000 1.002 61 Q CA 1.918 57.711 55.803 -0.016 0.000 0.858 61 Q CB -0.256 28.424 28.738 -0.097 0.000 0.932 61 Q HN 0.598 nan 8.270 nan 0.000 0.416 62 K N 0.120 120.493 120.400 -0.045 0.000 2.063 62 K HA -0.156 4.162 4.320 -0.003 0.000 0.208 62 K C 2.376 178.995 176.600 0.032 0.000 1.048 62 K CA 1.182 57.454 56.287 -0.025 0.000 0.928 62 K CB -0.282 32.186 32.500 -0.053 0.000 0.713 62 K HN 0.200 nan 8.250 nan 0.000 0.442 63 L N 0.466 121.692 121.223 0.004 0.000 2.017 63 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 63 L C 2.618 179.486 176.870 -0.004 0.000 1.073 63 L CA 1.503 56.339 54.840 -0.007 0.000 0.745 63 L CB -0.515 41.524 42.059 -0.034 0.000 0.894 63 L HN 0.189 nan 8.230 nan 0.000 0.432 64 A N -1.420 121.399 122.820 -0.002 0.000 1.898 64 A HA -0.192 4.127 4.320 -0.003 0.000 0.214 64 A C 2.111 179.681 177.584 -0.023 0.000 1.183 64 A CA 0.916 52.927 52.037 -0.043 0.000 0.622 64 A CB -0.919 18.038 19.000 -0.072 0.000 0.824 64 A HN 0.355 nan 8.150 nan 0.000 0.444 65 Y N 1.690 121.944 120.300 -0.077 0.000 2.283 65 Y HA -0.277 4.271 4.550 -0.003 0.000 0.285 65 Y C 2.950 178.824 175.900 -0.042 0.000 1.176 65 Y CA 1.868 59.933 58.100 -0.059 0.000 1.229 65 Y CB -0.063 38.367 38.460 -0.050 0.000 0.975 65 Y HN 0.506 nan 8.280 nan 0.000 0.537 66 S N -1.784 113.975 115.700 0.098 0.000 2.522 66 S HA 0.037 4.505 4.470 -0.003 0.000 0.227 66 S C 0.729 175.345 174.600 0.026 0.000 0.986 66 S CA 0.161 58.397 58.200 0.061 0.000 0.929 66 S CB -0.657 62.575 63.200 0.052 0.000 0.769 66 S HN 0.004 nan 8.310 nan 0.000 0.529 70 E N 1.528 121.657 120.200 -0.118 0.000 2.097 70 E HA -0.116 4.232 4.350 -0.003 0.000 0.196 70 E C 1.466 177.962 176.600 -0.173 0.000 1.000 70 E CA 1.282 57.614 56.400 -0.113 0.000 0.804 70 E CB -0.110 29.549 29.700 -0.069 0.000 0.740 70 E HN 0.477 nan 8.360 nan 0.000 0.454 71 K N -0.408 119.830 120.400 -0.270 0.000 2.211 71 K HA -0.157 4.161 4.320 -0.003 0.000 0.204 71 K C 1.869 178.224 176.600 -0.409 0.000 1.047 71 K CA 1.126 57.200 56.287 -0.356 0.000 0.935 71 K CB -0.205 32.015 32.500 -0.466 0.000 0.728 71 K HN 0.435 nan 8.250 nan 0.000 0.452 72 H N -0.659 118.262 119.070 -0.248 0.000 2.476 72 H HA 0.139 4.693 4.556 -0.003 0.000 0.292 72 H C 1.820 176.964 175.328 -0.305 0.000 1.019 72 H CA 0.273 56.112 56.048 -0.349 0.000 1.330 72 H CB 0.346 29.703 29.762 -0.675 0.000 1.451 72 H HN 0.042 nan 8.280 nan 0.000 0.535 73 R N 0.910 121.281 120.500 -0.215 0.000 2.276 73 R HA -0.059 4.279 4.340 -0.003 0.000 0.203 73 R C 1.919 178.156 176.300 -0.104 0.000 1.017 73 R CA 0.514 56.449 56.100 -0.276 0.000 1.010 73 R CB 0.114 30.147 30.300 -0.445 0.000 0.900 73 R HN 0.405 nan 8.270 nan 0.000 0.469 74 Q N 1.631 121.382 119.800 -0.081 0.000 1.994 74 Q HA -0.087 4.251 4.340 -0.003 0.000 0.198 74 Q C 1.711 177.697 176.000 -0.023 0.000 0.976 74 Q CA 1.204 56.985 55.803 -0.038 0.000 0.828 74 Q CB 0.160 28.868 28.738 -0.050 0.000 0.894 74 Q HN 0.090 nan 8.270 nan 0.000 0.432 75 K N 0.759 121.137 120.400 -0.037 0.000 2.360 75 K HA -0.125 4.193 4.320 -0.003 0.000 0.201 75 K C 2.017 178.630 176.600 0.023 0.000 1.046 75 K CA 0.389 56.673 56.287 -0.006 0.000 0.945 75 K CB -0.114 32.388 32.500 0.003 0.000 0.750 75 K HN 0.182 nan 8.250 nan 0.000 0.464 76 L N 1.146 122.382 121.223 0.022 0.000 2.478 76 L HA -0.072 4.266 4.340 -0.003 0.000 0.223 76 L C 1.707 178.668 176.870 0.153 0.000 1.140 76 L CA 1.315 56.213 54.840 0.096 0.000 0.842 76 L CB 0.081 42.177 42.059 0.060 0.000 0.953 76 L HN 0.010 nan 8.230 nan 0.000 0.452 77 E N -0.580 119.668 120.200 0.080 0.000 2.127 77 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 77 E C 1.861 178.458 176.600 -0.006 0.000 0.964 77 E CA 0.572 56.993 56.400 0.035 0.000 0.832 77 E CB -0.012 29.709 29.700 0.036 0.000 0.790 77 E HN 0.570 nan 8.360 nan 0.000 0.465 78 E N 0.949 121.153 120.200 0.006 0.000 2.017 78 E HA -0.114 4.234 4.350 -0.003 0.000 0.193 78 E C 0.425 177.026 176.600 0.002 0.000 0.997 78 E CA 0.969 57.368 56.400 -0.001 0.000 0.804 78 E CB 0.128 29.829 29.700 0.002 0.000 0.757 78 E HN 0.115 nan 8.360 nan 0.000 0.448 79 N N -1.583 117.130 118.700 0.020 0.000 2.566 79 N HA 0.180 4.918 4.740 -0.003 0.000 0.299 79 N C 0.553 176.097 175.510 0.057 0.000 1.277 79 N CA 0.136 53.204 53.050 0.031 0.000 0.965 79 N CB 0.302 38.812 38.487 0.040 0.000 1.142 79 N HN 0.078 nan 8.380 nan 0.000 0.596 80 G N -1.509 107.342 108.800 0.086 0.000 3.189 80 G HA2 0.093 4.051 3.960 -0.003 0.000 0.225 80 G HA3 0.093 4.051 3.960 -0.003 0.000 0.225 80 G C -0.210 174.848 174.900 0.263 0.000 1.159 80 G CA 0.097 45.303 45.100 0.177 0.000 0.763 80 G HN 0.471 nan 8.290 nan 0.000 0.549 81 Q N -0.381 119.529 119.800 0.184 0.000 2.633 81 Q HA 0.530 4.869 4.340 -0.003 0.000 0.289 81 Q C -1.661 174.411 176.000 0.119 0.000 0.940 81 Q CA -0.811 55.102 55.803 0.184 0.000 0.785 81 Q CB 1.490 30.318 28.738 0.151 0.000 1.467 81 Q HN 0.363 nan 8.270 nan 0.000 0.401 82 V N -1.860 118.125 119.914 0.120 0.000 3.049 82 V HA 0.717 4.835 4.120 -0.003 0.000 0.309 82 V C -1.250 174.940 176.094 0.160 0.000 1.148 82 V CA -0.777 61.575 62.300 0.087 0.000 0.990 82 V CB 2.349 34.157 31.823 -0.026 0.000 1.039 82 V HN 0.818 nan 8.190 nan 0.000 0.430 83 D N 2.262 122.762 120.400 0.167 0.000 2.473 83 D HA 0.679 5.317 4.640 -0.003 0.000 0.253 83 D C -0.950 175.486 176.300 0.226 0.000 1.233 83 D CA 0.133 54.240 54.000 0.179 0.000 0.908 83 D CB 2.016 42.872 40.800 0.093 0.000 1.170 83 D HN 0.674 nan 8.370 nan 0.000 0.558 84 F N -0.723 119.151 119.950 -0.127 0.000 2.950 84 F HA 0.749 5.274 4.527 -0.003 0.000 0.327 84 F C -1.142 174.649 175.800 -0.016 0.000 1.197 84 F CA -0.995 56.917 58.000 -0.145 0.000 0.954 84 F CB 1.350 40.034 39.000 -0.526 0.000 1.442 84 F HN 0.047 nan 8.300 nan 0.000 0.509 85 S N 0.835 116.499 115.700 -0.060 0.000 2.603 85 S HA 0.699 5.167 4.470 -0.003 0.000 0.274 85 S C -1.286 173.437 174.600 0.205 0.000 1.168 85 S CA -0.706 57.484 58.200 -0.017 0.000 0.963 85 S CB 1.056 64.249 63.200 -0.011 0.000 1.078 85 S HN 1.097 nan 8.310 nan 0.000 0.477 86 F N -0.368 119.518 119.950 -0.107 0.000 2.593 86 F HA 1.007 5.532 4.527 -0.003 0.000 0.320 86 F C -0.032 175.763 175.800 -0.008 0.000 1.060 86 F CA -1.106 56.901 58.000 0.011 0.000 0.940 86 F CB 1.366 40.409 39.000 0.072 0.000 1.268 86 F HN 0.805 nan 8.300 nan 0.000 0.475 87 G N 1.125 109.807 108.800 -0.197 0.000 2.530 87 G HA2 0.548 4.506 3.960 -0.003 0.000 0.316 87 G HA3 0.548 4.506 3.960 -0.003 0.000 0.316 87 G C -1.803 172.970 174.900 -0.212 0.000 1.298 87 G CA -0.926 43.980 45.100 -0.324 0.000 0.948 87 G HN 0.654 nan 8.290 nan 0.000 0.486 88 V N 3.208 122.968 119.914 -0.257 0.000 2.368 88 V HA 0.213 4.331 4.120 -0.003 0.000 0.266 88 V C 1.644 177.682 176.094 -0.093 0.000 1.045 88 V CA -0.475 61.777 62.300 -0.080 0.000 0.899 88 V CB 0.990 32.821 31.823 0.014 0.000 1.006 88 V HN 0.941 nan 8.190 nan 0.000 0.470 89 R N 3.903 124.375 120.500 -0.048 0.000 2.152 89 R HA -0.091 4.247 4.340 -0.003 0.000 0.232 89 R C 2.168 178.445 176.300 -0.037 0.000 1.117 89 R CA 1.616 57.687 56.100 -0.047 0.000 0.981 89 R CB -0.387 29.900 30.300 -0.022 0.000 0.870 89 R HN 0.897 nan 8.270 nan 0.000 0.451 90 G N -0.193 108.598 108.800 -0.015 0.000 2.505 90 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.220 90 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.220 90 G C 1.098 175.989 174.900 -0.016 0.000 1.145 90 G CA 1.292 46.389 45.100 -0.004 0.000 0.761 90 G HN 0.328 nan 8.290 nan 0.000 0.571 91 V N -1.301 118.590 119.914 -0.037 0.000 4.233 91 V HA 0.742 4.860 4.120 -0.003 0.000 0.183 91 V C 1.289 177.289 176.094 -0.158 0.000 1.097 91 V CA 1.403 63.667 62.300 -0.060 0.000 1.385 91 V CB 0.708 32.536 31.823 0.007 0.000 1.805 91 V HN 0.547 nan 8.190 nan 0.000 0.496 92 G N 0.036 108.647 108.800 -0.315 0.000 3.183 92 G HA2 0.613 4.571 3.960 -0.003 0.000 0.247 92 G HA3 0.613 4.571 3.960 -0.003 0.000 0.247 92 G C -1.281 173.214 174.900 -0.675 0.000 1.211 92 G CA -1.000 43.820 45.100 -0.466 0.000 0.835 92 G HN 0.499 nan 8.290 nan 0.000 0.604 93 R N -1.016 119.024 120.500 -0.766 0.000 2.778 93 R HA 0.677 5.016 4.340 -0.003 0.000 0.277 93 R C -1.420 174.281 176.300 -0.999 0.000 0.977 93 R CA -0.447 55.199 56.100 -0.756 0.000 0.950 93 R CB 1.967 32.021 30.300 -0.410 0.000 1.165 93 R HN 0.361 nan 8.270 nan 0.000 0.474 94 F N -0.168 119.484 119.950 -0.496 0.000 2.631 94 F HA 0.542 5.067 4.527 -0.003 0.000 0.328 94 F C 0.378 176.073 175.800 -0.175 0.000 1.067 94 F CA -1.144 56.650 58.000 -0.343 0.000 0.969 94 F CB 1.736 40.509 39.000 -0.378 0.000 1.332 94 F HN 0.001 nan 8.300 nan 0.000 0.490 95 R N 1.510 122.103 120.500 0.154 0.000 2.388 95 R HA 0.699 5.037 4.340 -0.003 0.000 0.314 95 R C -0.937 175.333 176.300 -0.050 0.000 0.959 95 R CA -0.370 55.729 56.100 -0.001 0.000 0.851 95 R CB 1.329 31.618 30.300 -0.018 0.000 1.168 95 R HN 0.825 nan 8.270 nan 0.000 0.472 96 A N 2.906 125.565 122.820 -0.270 0.000 2.239 96 A HA 0.520 4.838 4.320 -0.003 0.000 0.303 96 A C -0.046 177.441 177.584 -0.162 0.000 1.114 96 A CA -0.439 51.389 52.037 -0.349 0.000 0.871 96 A CB 0.702 19.167 19.000 -0.892 0.000 1.201 96 A HN 0.677 nan 8.150 nan 0.000 0.506 97 N N -0.070 118.621 118.700 -0.016 0.000 3.304 97 N HA 0.132 4.870 4.740 -0.003 0.000 0.187 97 N C -1.675 173.985 175.510 0.250 0.000 1.482 97 N CA -0.150 52.982 53.050 0.137 0.000 0.785 97 N CB 0.607 39.159 38.487 0.109 0.000 1.619 97 N HN 0.290 nan 8.380 nan 0.000 0.624 98 V N 3.214 123.254 119.914 0.211 0.000 2.614 98 V HA 0.566 4.684 4.120 -0.003 0.000 0.291 98 V C 0.021 176.241 176.094 0.210 0.000 1.049 98 V CA 0.064 62.414 62.300 0.084 0.000 1.038 98 V CB -0.025 31.794 31.823 -0.006 0.000 0.980 98 V HN 0.391 nan 8.190 nan 0.000 0.481 99 F N 2.573 122.505 119.950 -0.030 0.000 2.635 99 F HA 0.617 5.142 4.527 -0.003 0.000 0.314 99 F C -1.101 174.693 175.800 -0.009 0.000 1.119 99 F CA -1.748 56.261 58.000 0.015 0.000 1.000 99 F CB 0.561 39.591 39.000 0.051 0.000 1.278 99 F HN 0.334 nan 8.300 nan 0.000 0.446 100 Y N 2.879 123.280 120.300 0.169 0.000 2.702 100 Y HA 0.157 4.705 4.550 -0.003 0.000 0.336 100 Y C 1.231 177.241 175.900 0.184 0.000 1.235 100 Y CA 0.840 59.001 58.100 0.101 0.000 1.492 100 Y CB 0.553 39.067 38.460 0.090 0.000 1.308 100 Y HN 0.801 nan 8.280 nan 0.000 0.589 101 Q N 2.164 122.099 119.800 0.226 0.000 1.989 101 Q HA 0.293 4.631 4.340 -0.003 0.000 0.166 101 Q C -0.326 175.768 176.000 0.157 0.000 0.536 101 Q CA -0.095 55.821 55.803 0.188 0.000 0.651 101 Q CB 0.695 29.460 28.738 0.045 0.000 1.468 101 Q HN 0.691 nan 8.270 nan 0.000 0.350 102 R N 0.192 120.756 120.500 0.106 0.000 2.575 102 R HA 0.330 4.668 4.340 -0.003 0.000 0.281 102 R C 0.202 176.562 176.300 0.100 0.000 1.272 102 R CA 0.571 56.728 56.100 0.095 0.000 1.417 102 R CB 0.300 30.640 30.300 0.067 0.000 1.121 102 R HN 0.827 nan 8.270 nan 0.000 0.583 103 G N 0.917 109.802 108.800 0.142 0.000 2.216 103 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.269 103 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.269 103 G C 0.174 175.197 174.900 0.206 0.000 0.981 103 G CA 1.109 46.309 45.100 0.166 0.000 0.658 103 G HN 0.580 nan 8.290 nan 0.000 0.539 104 S N -1.334 114.446 115.700 0.133 0.000 2.664 104 S HA 0.789 5.257 4.470 -0.003 0.000 0.304 104 S C 0.178 174.683 174.600 -0.159 0.000 1.099 104 S CA -0.073 58.131 58.200 0.007 0.000 1.003 104 S CB 2.499 65.690 63.200 -0.015 0.000 1.092 104 S HN 0.857 nan 8.310 nan 0.000 0.525 105 V N 1.499 121.256 119.914 -0.261 0.000 2.904 105 V HA 0.859 4.977 4.120 -0.003 0.000 0.305 105 V C 0.583 176.472 176.094 -0.343 0.000 1.067 105 V CA 0.115 62.175 62.300 -0.400 0.000 1.044 105 V CB 0.893 32.512 31.823 -0.340 0.000 1.050 105 V HN 1.300 nan 8.190 nan 0.000 0.475 106 A N 1.913 124.443 122.820 -0.483 0.000 2.599 106 A HA 0.926 5.244 4.320 -0.003 0.000 0.294 106 A C -0.760 176.458 177.584 -0.609 0.000 1.055 106 A CA 0.060 51.784 52.037 -0.522 0.000 0.683 106 A CB 1.521 20.145 19.000 -0.628 0.000 1.278 106 A HN 1.663 nan 8.150 nan 0.000 0.412 107 A N -0.095 122.519 122.820 -0.343 0.000 2.524 107 A HA 1.087 5.405 4.320 -0.003 0.000 0.286 107 A C -0.445 177.075 177.584 -0.106 0.000 1.203 107 A CA -0.242 51.682 52.037 -0.189 0.000 0.736 107 A CB 1.391 20.305 19.000 -0.144 0.000 1.322 107 A HN 2.668 nan 8.150 nan 0.000 0.424 108 A N 0.527 123.283 122.820 -0.106 0.000 2.550 108 A HA 0.592 4.910 4.320 -0.003 0.000 0.282 108 A C -1.333 176.104 177.584 -0.244 0.000 1.071 108 A CA -0.237 51.614 52.037 -0.311 0.000 0.838 108 A CB 0.120 18.984 19.000 -0.226 0.000 1.361 108 A HN 0.792 nan 8.150 nan 0.000 0.408 109 L N 2.382 123.438 121.223 -0.278 0.000 2.307 109 L HA 0.647 4.985 4.340 -0.003 0.000 0.284 109 L C 0.603 177.365 176.870 -0.179 0.000 1.023 109 L CA -0.571 54.155 54.840 -0.190 0.000 0.810 109 L CB 1.623 43.555 42.059 -0.211 0.000 1.231 109 L HN 0.719 nan 8.230 nan 0.000 0.423 110 R N 0.707 121.179 120.500 -0.046 0.000 2.782 110 R HA 0.449 4.787 4.340 -0.003 0.000 0.258 110 R C -0.342 176.122 176.300 0.274 0.000 1.055 110 R CA -0.696 55.429 56.100 0.042 0.000 1.065 110 R CB 1.883 32.202 30.300 0.032 0.000 1.172 110 R HN 0.473 nan 8.270 nan 0.000 0.510 111 S N 1.940 117.813 115.700 0.288 0.000 2.497 111 S HA 0.171 4.639 4.470 -0.003 0.000 0.176 111 S C -0.947 173.654 174.600 0.002 0.000 1.445 111 S CA -0.596 57.894 58.200 0.484 0.000 1.092 111 S CB -0.169 63.321 63.200 0.482 0.000 1.216 111 S HN 0.299 nan 8.310 nan 0.000 0.486 112 L N 6.181 127.321 121.223 -0.137 0.000 2.312 112 L HA 0.583 4.921 4.340 -0.003 0.000 0.287 112 L C -2.686 173.996 176.870 -0.314 0.000 1.091 112 L CA -1.881 52.825 54.840 -0.223 0.000 0.846 112 L CB 0.172 42.127 42.059 -0.173 0.000 1.219 112 L HN 0.222 nan 8.230 nan 0.000 0.439 113 P HA 0.488 nan 4.420 nan 0.000 0.281 113 P C -1.363 175.822 177.300 -0.191 0.000 1.249 113 P CA -0.504 62.474 63.100 -0.204 0.000 0.810 113 P CB 1.269 32.946 31.700 -0.038 0.000 1.008 114 A N 1.176 123.931 122.820 -0.109 0.000 2.355 114 A HA 0.627 4.945 4.320 -0.003 0.000 0.324 114 A C -0.224 177.353 177.584 -0.013 0.000 1.117 114 A CA -0.634 51.367 52.037 -0.060 0.000 0.785 114 A CB 0.695 19.644 19.000 -0.085 0.000 1.254 114 A HN 0.672 nan 8.150 nan 0.000 0.453 115 E N 1.721 121.921 120.200 0.000 0.000 5.234 115 E HA -0.151 4.197 4.350 -0.003 0.000 0.170 115 E C -1.038 175.567 176.600 0.008 0.000 1.556 115 E CA 0.188 56.580 56.400 -0.013 0.000 1.185 115 E CB -1.182 28.502 29.700 -0.026 0.000 1.023 115 E HN 0.643 nan 8.360 nan 0.000 0.337 116 I N 5.048 125.588 120.570 -0.050 0.000 3.076 116 I HA -0.117 4.051 4.170 -0.003 0.000 0.321 116 I C -1.330 174.691 176.117 -0.159 0.000 1.216 116 I CA 0.023 61.172 61.300 -0.252 0.000 1.460 116 I CB -0.180 37.627 38.000 -0.321 0.000 1.313 116 I HN 0.327 nan 8.210 nan 0.000 0.546 117 P HA 0.207 nan 4.420 nan 0.000 0.286 117 P C -0.623 176.630 177.300 -0.079 0.000 1.261 117 P CA -0.663 62.374 63.100 -0.104 0.000 0.821 117 P CB 0.779 32.419 31.700 -0.100 0.000 1.013 118 E N 1.166 121.342 120.200 -0.039 0.000 2.452 118 E HA -0.056 4.292 4.350 -0.003 0.000 0.261 118 E C 0.527 177.134 176.600 0.011 0.000 0.987 118 E CA -0.098 56.309 56.400 0.011 0.000 0.926 118 E CB 0.137 29.844 29.700 0.011 0.000 0.934 118 E HN 0.416 nan 8.360 nan 0.000 0.452 119 F N 5.094 124.998 119.950 -0.076 0.000 2.192 119 F HA -0.272 4.253 4.527 -0.003 0.000 0.301 119 F C 2.068 177.804 175.800 -0.107 0.000 1.079 119 F CA 2.046 59.977 58.000 -0.115 0.000 1.303 119 F CB 0.101 38.998 39.000 -0.171 0.000 1.024 119 F HN 0.496 nan 8.300 nan 0.000 0.494 120 K N 0.296 120.596 120.400 -0.168 0.000 2.057 120 K HA -0.191 4.127 4.320 -0.003 0.000 0.206 120 K C 1.916 178.359 176.600 -0.262 0.000 1.050 120 K CA 1.664 57.817 56.287 -0.223 0.000 0.935 120 K CB -0.630 31.832 32.500 -0.063 0.000 0.715 120 K HN 0.182 nan 8.250 nan 0.000 0.439 121 K N 0.319 120.604 120.400 -0.191 0.000 2.442 121 K HA -0.091 4.227 4.320 -0.003 0.000 0.199 121 K C 1.716 178.198 176.600 -0.196 0.000 1.044 121 K CA 0.571 56.764 56.287 -0.156 0.000 0.941 121 K CB -0.091 32.345 32.500 -0.106 0.000 0.759 121 K HN 0.073 nan 8.250 nan 0.000 0.472 122 L N -0.535 120.492 121.223 -0.327 0.000 2.044 122 L HA -0.031 4.308 4.340 -0.003 0.000 0.205 122 L C 1.370 178.081 176.870 -0.265 0.000 1.075 122 L CA 2.016 56.657 54.840 -0.332 0.000 0.747 122 L CB -0.352 41.391 42.059 -0.526 0.000 0.903 122 L HN 0.417 nan 8.230 nan 0.000 0.435 123 G N -1.364 107.247 108.800 -0.315 0.000 2.145 123 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.176 123 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.176 123 G C -0.272 174.527 174.900 -0.167 0.000 1.013 123 G CA -0.398 44.606 45.100 -0.160 0.000 0.689 123 G HN 0.043 nan 8.290 nan 0.000 0.506 124 L N 0.517 121.517 121.223 -0.372 0.000 2.330 124 L HA 0.662 5.000 4.340 -0.003 0.000 0.271 124 L C -1.302 175.469 176.870 -0.166 0.000 1.013 124 L CA -2.151 52.449 54.840 -0.400 0.000 0.816 124 L CB 0.686 42.531 42.059 -0.357 0.000 1.287 124 L HN -0.024 nan 8.230 nan 0.000 0.435 125 P HA 0.162 nan 4.420 nan 0.000 0.274 125 P C -0.373 176.986 177.300 0.098 0.000 1.264 125 P CA -0.184 62.932 63.100 0.028 0.000 0.795 125 P CB 0.886 32.609 31.700 0.038 0.000 1.064 126 D N -1.165 119.269 120.400 0.056 0.000 2.360 126 D HA 0.011 4.650 4.640 -0.003 0.000 0.210 126 D C 1.225 177.488 176.300 -0.062 0.000 1.047 126 D CA 0.511 54.513 54.000 0.005 0.000 0.854 126 D CB -0.179 40.620 40.800 -0.001 0.000 0.936 126 D HN 0.389 nan 8.370 nan 0.000 0.514 127 K N 0.466 120.847 120.400 -0.031 0.000 2.283 127 K HA -0.022 4.296 4.320 -0.003 0.000 0.202 127 K C 1.820 178.376 176.600 -0.074 0.000 1.048 127 K CA 0.413 56.677 56.287 -0.039 0.000 0.948 127 K CB 0.211 32.704 32.500 -0.012 0.000 0.742 127 K HN -0.006 nan 8.250 nan 0.000 0.458 128 V N 1.623 121.485 119.914 -0.087 0.000 2.231 128 V HA -0.219 3.899 4.120 -0.003 0.000 0.240 128 V C 2.129 178.042 176.094 -0.302 0.000 1.039 128 V CA 1.415 63.636 62.300 -0.133 0.000 0.998 128 V CB -0.501 31.296 31.823 -0.043 0.000 0.639 128 V HN 0.301 nan 8.190 nan 0.000 0.451 129 L N 0.110 120.996 121.223 -0.561 0.000 2.211 129 L HA -0.296 4.042 4.340 -0.003 0.000 0.216 129 L C 2.625 179.154 176.870 -0.567 0.000 1.092 129 L CA 2.044 56.353 54.840 -0.885 0.000 0.767 129 L CB -0.421 40.971 42.059 -1.111 0.000 0.894 129 L HN 0.575 nan 8.230 nan 0.000 0.437 130 E N 0.060 120.074 120.200 -0.309 0.000 2.150 130 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 130 E C 2.346 178.884 176.600 -0.103 0.000 0.985 130 E CA 0.564 56.876 56.400 -0.146 0.000 0.814 130 E CB 0.017 29.697 29.700 -0.034 0.000 0.752 130 E HN 0.511 nan 8.360 nan 0.000 0.466 131 L N 0.253 121.399 121.223 -0.128 0.000 2.081 131 L HA -0.278 4.060 4.340 -0.003 0.000 0.212 131 L C 2.444 179.288 176.870 -0.043 0.000 1.080 131 L CA 0.899 55.684 54.840 -0.091 0.000 0.754 131 L CB -0.373 41.612 42.059 -0.124 0.000 0.893 131 L HN 0.356 nan 8.230 nan 0.000 0.433 132 C N -1.226 118.035 119.300 -0.066 0.000 2.460 132 C HA -0.153 4.305 4.460 -0.003 0.000 0.291 132 C C 2.028 177.064 174.990 0.076 0.000 1.493 132 C CA 0.613 59.664 59.018 0.055 0.000 1.748 132 C CB -1.892 25.906 27.740 0.097 0.000 1.656 132 C HN 0.495 nan 8.230 nan 0.000 0.576 133 H N -1.218 117.913 119.070 0.102 0.000 2.652 133 H HA 0.143 4.697 4.556 -0.003 0.000 0.274 133 H C 0.881 176.246 175.328 0.061 0.000 1.021 133 H CA -0.571 55.526 56.048 0.080 0.000 1.187 133 H CB 0.328 30.121 29.762 0.052 0.000 1.505 133 H HN 0.207 nan 8.280 nan 0.000 0.530 134 R N 2.130 122.722 120.500 0.154 0.000 2.707 134 R HA 0.086 4.425 4.340 -0.003 0.000 0.270 134 R C 0.649 177.013 176.300 0.106 0.000 1.083 134 R CA -0.169 55.981 56.100 0.084 0.000 1.182 134 R CB 0.509 30.814 30.300 0.008 0.000 1.084 134 R HN 0.297 nan 8.270 nan 0.000 0.528 138 L N 0.464 121.654 121.223 -0.055 0.000 2.305 138 L HA 0.575 4.913 4.340 -0.003 0.000 0.281 138 L C -0.290 176.489 176.870 -0.153 0.000 1.085 138 L CA -0.507 54.290 54.840 -0.072 0.000 0.813 138 L CB 0.994 43.040 42.059 -0.021 0.000 1.157 138 L HN 0.324 nan 8.230 nan 0.000 0.436 139 I N 5.557 125.978 120.570 -0.249 0.000 2.466 139 I HA 0.294 4.462 4.170 -0.003 0.000 0.279 139 I C -0.547 175.482 176.117 -0.147 0.000 1.033 139 I CA -0.349 60.769 61.300 -0.303 0.000 1.123 139 I CB 1.149 38.739 38.000 -0.683 0.000 1.237 139 I HN 0.370 nan 8.210 nan 0.000 0.460 140 L N 6.305 127.498 121.223 -0.050 0.000 2.312 140 L HA 0.499 4.837 4.340 -0.003 0.000 0.281 140 L C -0.124 176.771 176.870 0.043 0.000 1.070 140 L CA -0.808 54.045 54.840 0.022 0.000 0.805 140 L CB 1.818 43.892 42.059 0.024 0.000 1.174 140 L HN 0.287 nan 8.230 nan 0.000 0.434 141 V N 1.864 121.827 119.914 0.082 0.000 2.315 141 V HA 0.123 4.241 4.120 -0.003 0.000 0.265 141 V C 0.562 176.688 176.094 0.053 0.000 1.019 141 V CA -0.465 61.882 62.300 0.078 0.000 0.824 141 V CB 1.198 33.090 31.823 0.114 0.000 1.072 141 V HN 0.958 nan 8.190 nan 0.000 0.448 142 T N 0.487 115.063 114.554 0.037 0.000 2.726 142 T HA 0.752 5.100 4.350 -0.003 0.000 0.294 142 T C 0.333 175.036 174.700 0.005 0.000 1.013 142 T CA 0.332 62.439 62.100 0.011 0.000 0.996 142 T CB 1.697 70.583 68.868 0.031 0.000 1.016 142 T HN 1.531 nan 8.240 nan 0.000 0.529 143 G N 0.855 109.645 108.800 -0.017 0.000 2.351 143 G HA2 0.349 4.307 3.960 -0.003 0.000 0.472 143 G HA3 0.349 4.307 3.960 -0.003 0.000 0.472 143 G C -3.504 171.403 174.900 0.013 0.000 1.570 143 G CA -0.834 44.273 45.100 0.013 0.000 0.921 143 G HN 0.734 nan 8.290 nan 0.000 0.674 144 P HA 0.317 nan 4.420 nan 0.000 0.275 144 P C 0.512 177.885 177.300 0.121 0.000 1.228 144 P CA 0.172 63.358 63.100 0.143 0.000 0.786 144 P CB 0.619 32.358 31.700 0.065 0.000 0.927 145 T N 1.827 116.491 114.554 0.184 0.000 2.849 145 T HA 0.247 4.595 4.350 -0.003 0.000 0.289 145 T C 1.299 176.047 174.700 0.080 0.000 1.010 145 T CA 1.729 63.918 62.100 0.148 0.000 1.161 145 T CB -0.860 68.093 68.868 0.143 0.000 0.989 145 T HN 0.855 nan 8.240 nan 0.000 0.523 146 G N 2.541 111.386 108.800 0.075 0.000 2.204 146 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.244 146 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.244 146 G C 0.562 175.493 174.900 0.051 0.000 1.062 146 G CA 0.125 45.260 45.100 0.059 0.000 0.798 146 G HN 1.054 nan 8.290 nan 0.000 0.496 147 S N -0.864 114.868 115.700 0.053 0.000 2.593 147 S HA 0.489 4.957 4.470 -0.003 0.000 0.236 147 S C 1.668 176.300 174.600 0.053 0.000 0.991 147 S CA 0.706 58.936 58.200 0.050 0.000 0.963 147 S CB 0.833 64.061 63.200 0.047 0.000 0.865 147 S HN 2.228 nan 8.310 nan 0.000 0.488 148 G N 3.350 112.186 108.800 0.060 0.000 2.350 148 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.298 148 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.298 148 G C 0.704 175.644 174.900 0.067 0.000 1.037 148 G CA 0.409 45.551 45.100 0.071 0.000 1.074 148 G HN 0.544 nan 8.290 nan 0.000 0.511 149 K N 0.150 120.590 120.400 0.068 0.000 2.167 149 K HA 0.014 4.332 4.320 -0.003 0.000 0.203 149 K C 2.389 179.033 176.600 0.073 0.000 1.052 149 K CA 1.738 58.063 56.287 0.063 0.000 0.956 149 K CB -1.162 31.367 32.500 0.048 0.000 0.735 149 K HN 0.752 nan 8.250 nan 0.000 0.451 150 S N 1.256 117.027 115.700 0.118 0.000 2.368 150 S HA -0.110 4.358 4.470 -0.003 0.000 0.224 150 S C 2.024 176.714 174.600 0.149 0.000 1.029 150 S CA 1.489 59.784 58.200 0.159 0.000 0.988 150 S CB -1.159 62.186 63.200 0.241 0.000 0.838 150 S HN 0.330 nan 8.310 nan 0.000 0.462 151 T N 2.743 117.414 114.554 0.195 0.000 2.665 151 T HA -0.154 4.194 4.350 -0.003 0.000 0.268 151 T C 2.028 176.656 174.700 -0.119 0.000 1.035 151 T CA 2.150 64.255 62.100 0.008 0.000 1.151 151 T CB -1.195 67.728 68.868 0.091 0.000 0.862 151 T HN 0.571 nan 8.240 nan 0.000 0.438 152 T N 2.789 117.325 114.554 -0.031 0.000 2.643 152 T HA -0.050 4.298 4.350 -0.003 0.000 0.264 152 T C 1.999 176.689 174.700 -0.017 0.000 1.045 152 T CA 0.979 63.079 62.100 -0.000 0.000 1.155 152 T CB -0.409 68.480 68.868 0.035 0.000 0.863 152 T HN 0.164 nan 8.240 nan 0.000 0.420 153 I N 2.142 122.677 120.570 -0.057 0.000 2.044 153 I HA -0.270 3.898 4.170 -0.003 0.000 0.234 153 I C 3.060 179.045 176.117 -0.221 0.000 1.031 153 I CA 1.842 63.032 61.300 -0.185 0.000 1.305 153 I CB -1.839 35.959 38.000 -0.337 0.000 1.026 153 I HN 0.249 nan 8.210 nan 0.000 0.392 154 A N 0.420 123.104 122.820 -0.227 0.000 2.001 154 A HA -0.247 4.071 4.320 -0.003 0.000 0.224 154 A C 1.922 179.402 177.584 -0.174 0.000 1.203 154 A CA 1.973 53.844 52.037 -0.277 0.000 0.667 154 A CB -1.028 17.421 19.000 -0.918 0.000 0.823 154 A HN 0.519 nan 8.150 nan 0.000 0.473 158 D N 1.273 121.741 120.400 0.114 0.000 2.149 158 D HA -0.240 4.398 4.640 -0.003 0.000 0.198 158 D C 2.038 178.374 176.300 0.059 0.000 0.990 158 D CA 1.756 55.843 54.000 0.144 0.000 0.839 158 D CB 0.214 41.115 40.800 0.169 0.000 0.948 158 D HN 0.384 nan 8.370 nan 0.000 0.460 159 Y N 1.649 121.911 120.300 -0.062 0.000 2.114 159 Y HA -0.229 4.319 4.550 -0.003 0.000 0.282 159 Y C 2.272 178.113 175.900 -0.099 0.000 1.165 159 Y CA 1.643 59.687 58.100 -0.092 0.000 1.148 159 Y CB -0.442 37.920 38.460 -0.163 0.000 0.972 159 Y HN -0.003 nan 8.280 nan 0.000 0.504 160 I N 0.077 120.578 120.570 -0.115 0.000 2.315 160 I HA -0.295 3.873 4.170 -0.003 0.000 0.248 160 I C 2.272 178.292 176.117 -0.161 0.000 1.117 160 I CA 1.524 62.722 61.300 -0.169 0.000 1.404 160 I CB -0.631 37.376 38.000 0.012 0.000 1.071 160 I HN 0.317 nan 8.210 nan 0.000 0.419 161 N N 1.345 119.970 118.700 -0.126 0.000 2.049 161 N HA -0.288 4.450 4.740 -0.003 0.000 0.198 161 N C 1.843 177.293 175.510 -0.100 0.000 1.030 161 N CA 2.111 55.099 53.050 -0.102 0.000 0.870 161 N CB -0.102 38.340 38.487 -0.075 0.000 1.045 161 N HN 0.370 nan 8.380 nan 0.000 0.434 162 Q N -1.298 118.427 119.800 -0.125 0.000 2.020 162 Q HA -0.055 4.283 4.340 -0.003 0.000 0.198 162 Q C 2.236 178.118 176.000 -0.198 0.000 0.974 162 Q CA 1.992 57.717 55.803 -0.130 0.000 0.829 162 Q CB -0.297 28.377 28.738 -0.107 0.000 0.894 162 Q HN 0.674 nan 8.270 nan 0.000 0.433 163 T N -0.595 113.756 114.554 -0.337 0.000 2.737 163 T HA -0.032 4.316 4.350 -0.003 0.000 0.265 163 T C 0.785 175.306 174.700 -0.298 0.000 1.038 163 T CA 0.758 62.641 62.100 -0.362 0.000 1.144 163 T CB 0.099 68.609 68.868 -0.596 0.000 0.866 163 T HN -0.111 nan 8.240 nan 0.000 0.434 164 K N 1.493 121.685 120.400 -0.346 0.000 2.203 164 K HA 0.508 4.827 4.320 -0.003 0.000 0.251 164 K C -0.652 175.721 176.600 -0.377 0.000 0.944 164 K CA -0.487 55.497 56.287 -0.505 0.000 0.829 164 K CB 2.005 33.899 32.500 -1.010 0.000 1.125 164 K HN 0.033 nan 8.250 nan 0.000 0.430 165 S N 2.671 118.173 115.700 -0.329 0.000 3.900 165 S HA 0.192 4.660 4.470 -0.003 0.000 0.248 165 S C -0.865 173.851 174.600 0.193 0.000 1.310 165 S CA -0.129 58.033 58.200 -0.062 0.000 0.915 165 S CB -0.588 62.597 63.200 -0.025 0.000 1.588 165 S HN 0.253 nan 8.310 nan 0.000 0.472 166 Y N 0.763 121.078 120.300 0.025 0.000 2.605 166 Y HA 0.380 4.929 4.550 -0.003 0.000 0.343 166 Y C 0.173 176.125 175.900 0.087 0.000 1.036 166 Y CA -1.863 56.265 58.100 0.048 0.000 1.065 166 Y CB 1.136 39.604 38.460 0.014 0.000 1.288 166 Y HN 0.390 nan 8.280 nan 0.000 0.481 167 H N 3.290 122.425 119.070 0.108 0.000 2.736 167 H HA 0.477 5.031 4.556 -0.003 0.000 0.271 167 H C -1.426 173.899 175.328 -0.004 0.000 1.184 167 H CA -0.255 55.820 56.048 0.044 0.000 1.378 167 H CB -0.045 29.736 29.762 0.031 0.000 1.428 167 H HN 0.568 nan 8.280 nan 0.000 0.500 168 I N 5.445 125.842 120.570 -0.287 0.000 2.428 168 I HA 0.273 4.441 4.170 -0.003 0.000 0.296 168 I C 0.025 175.896 176.117 -0.410 0.000 0.985 168 I CA -0.664 60.451 61.300 -0.309 0.000 1.260 168 I CB 1.837 39.666 38.000 -0.286 0.000 1.389 168 I HN 0.470 nan 8.210 nan 0.000 0.484 169 I N 4.419 124.820 120.570 -0.282 0.000 2.499 169 I HA 0.356 4.524 4.170 -0.003 0.000 0.288 169 I C -0.588 175.512 176.117 -0.028 0.000 1.048 169 I CA -0.026 61.163 61.300 -0.184 0.000 1.062 169 I CB 1.898 39.796 38.000 -0.170 0.000 1.238 169 I HN 0.694 nan 8.210 nan 0.000 0.426 170 T N 4.929 119.504 114.554 0.035 0.000 2.841 170 T HA 0.658 5.006 4.350 -0.003 0.000 0.283 170 T C -0.508 174.243 174.700 0.086 0.000 1.000 170 T CA -0.615 61.596 62.100 0.185 0.000 0.977 170 T CB 1.593 70.706 68.868 0.408 0.000 0.979 170 T HN 0.326 nan 8.240 nan 0.000 0.446 171 I N 2.428 122.989 120.570 -0.014 0.000 2.460 171 I HA 0.360 4.528 4.170 -0.003 0.000 0.277 171 I C 0.194 176.246 176.117 -0.108 0.000 1.057 171 I CA -0.562 60.688 61.300 -0.083 0.000 1.179 171 I CB 0.720 38.684 38.000 -0.059 0.000 1.329 171 I HN 0.650 nan 8.210 nan 0.000 0.478 172 E N 3.572 123.742 120.200 -0.048 0.000 2.232 172 E HA 0.453 4.801 4.350 -0.003 0.000 0.264 172 E C -1.013 175.594 176.600 0.012 0.000 0.973 172 E CA -0.804 55.634 56.400 0.063 0.000 0.849 172 E CB 2.075 31.911 29.700 0.227 0.000 1.198 172 E HN 0.273 nan 8.360 nan 0.000 0.407 173 D N 2.013 122.506 120.400 0.156 0.000 2.375 173 D HA 0.239 4.878 4.640 -0.003 0.000 0.241 173 D C -2.389 173.988 176.300 0.129 0.000 1.361 173 D CA -1.506 52.566 54.000 0.120 0.000 0.995 173 D CB 0.948 41.861 40.800 0.189 0.000 1.312 173 D HN 0.162 nan 8.370 nan 0.000 0.576 174 P HA 0.463 nan 4.420 nan 0.000 0.306 174 P C 0.060 177.397 177.300 0.061 0.000 1.309 174 P CA -0.651 62.475 63.100 0.043 0.000 0.759 174 P CB 0.885 32.598 31.700 0.021 0.000 1.314 175 I N 0.272 120.868 120.570 0.043 0.000 2.578 175 I HA 0.019 4.187 4.170 -0.003 0.000 0.286 175 I C 1.711 177.821 176.117 -0.011 0.000 1.126 175 I CA 0.276 61.610 61.300 0.057 0.000 1.380 175 I CB -0.157 37.871 38.000 0.047 0.000 1.408 175 I HN 0.396 nan 8.210 nan 0.000 0.532 176 E N 5.334 125.520 120.200 -0.023 0.000 2.030 176 E HA 0.017 4.365 4.350 -0.003 0.000 0.189 176 E C -0.462 175.873 176.600 -0.442 0.000 0.974 176 E CA 1.124 57.390 56.400 -0.225 0.000 0.807 176 E CB 0.214 29.796 29.700 -0.196 0.000 0.771 176 E HN 0.530 nan 8.360 nan 0.000 0.451 177 Y N -0.348 119.861 120.300 -0.151 0.000 2.360 177 Y HA 0.422 4.970 4.550 -0.003 0.000 0.337 177 Y C -0.405 175.306 175.900 -0.315 0.000 1.039 177 Y CA -1.170 56.756 58.100 -0.289 0.000 1.109 177 Y CB 1.690 39.870 38.460 -0.467 0.000 1.201 177 Y HN -0.260 nan 8.280 nan 0.000 0.458 178 V N 4.723 124.561 119.914 -0.126 0.000 2.488 178 V HA 0.104 4.222 4.120 -0.003 0.000 0.277 178 V C -0.269 175.706 176.094 -0.199 0.000 1.046 178 V CA -0.485 61.758 62.300 -0.096 0.000 0.986 178 V CB -0.108 31.693 31.823 -0.037 0.000 0.989 178 V HN 0.514 nan 8.190 nan 0.000 0.475 179 F N 4.713 124.644 119.950 -0.031 0.000 2.384 179 F HA 0.410 4.935 4.527 -0.003 0.000 0.338 179 F C 0.835 176.537 175.800 -0.164 0.000 1.103 179 F CA -0.075 57.867 58.000 -0.096 0.000 1.157 179 F CB 0.823 39.746 39.000 -0.129 0.000 1.167 179 F HN 0.366 nan 8.300 nan 0.000 0.529 180 K N 1.241 121.651 120.400 0.017 0.000 2.240 180 K HA 0.319 4.637 4.320 -0.003 0.000 0.237 180 K C -0.745 175.757 176.600 -0.164 0.000 1.027 180 K CA -0.932 55.318 56.287 -0.061 0.000 0.937 180 K CB 0.706 33.208 32.500 0.003 0.000 1.171 180 K HN 0.519 nan 8.250 nan 0.000 0.479 181 H N 1.907 121.009 119.070 0.053 0.000 2.641 181 H HA 0.202 4.756 4.556 -0.003 0.000 0.295 181 H C -0.246 175.096 175.328 0.023 0.000 1.070 181 H CA 0.030 56.102 56.048 0.039 0.000 1.257 181 H CB 1.259 31.043 29.762 0.035 0.000 1.393 181 H HN 0.394 nan 8.280 nan 0.000 0.464 182 K N 1.590 122.055 120.400 0.109 0.000 2.221 182 K HA 0.214 4.532 4.320 -0.003 0.000 0.294 182 K C 1.451 178.084 176.600 0.055 0.000 0.960 182 K CA -0.556 55.765 56.287 0.058 0.000 1.024 182 K CB 0.673 33.178 32.500 0.009 0.000 3.406 182 K HN 0.128 nan 8.250 nan 0.000 1.152 183 K N 0.634 121.038 120.400 0.006 0.000 2.155 183 K HA 0.055 4.373 4.320 -0.003 0.000 0.203 183 K C 0.145 176.761 176.600 0.025 0.000 1.052 183 K CA 0.791 57.075 56.287 -0.006 0.000 0.948 183 K CB -0.000 32.462 32.500 -0.063 0.000 0.728 183 K HN 0.460 nan 8.250 nan 0.000 0.448 184 S N -0.563 115.155 115.700 0.031 0.000 2.690 184 S HA 0.367 4.835 4.470 -0.003 0.000 0.291 184 S C -0.232 174.434 174.600 0.110 0.000 1.138 184 S CA -1.049 57.198 58.200 0.078 0.000 1.013 184 S CB 1.339 64.582 63.200 0.072 0.000 1.053 184 S HN 0.208 nan 8.310 nan 0.000 0.539 185 I N 2.239 122.893 120.570 0.140 0.000 2.382 185 I HA 0.549 4.717 4.170 -0.003 0.000 0.286 185 I C -1.673 174.497 176.117 0.089 0.000 1.002 185 I CA -0.974 60.453 61.300 0.212 0.000 1.135 185 I CB 1.208 39.346 38.000 0.230 0.000 1.288 185 I HN 0.536 nan 8.210 nan 0.000 0.448 186 V N 6.863 126.817 119.914 0.067 0.000 2.326 186 V HA 0.340 4.458 4.120 -0.003 0.000 0.281 186 V C -0.227 175.860 176.094 -0.011 0.000 1.015 186 V CA -0.672 61.567 62.300 -0.101 0.000 0.823 186 V CB 1.228 32.918 31.823 -0.221 0.000 1.009 186 V HN 0.711 nan 8.190 nan 0.000 0.436 187 N N 4.215 122.881 118.700 -0.056 0.000 2.419 187 N HA 0.465 5.203 4.740 -0.003 0.000 0.264 187 N C -0.641 174.871 175.510 0.004 0.000 1.031 187 N CA -0.454 52.597 53.050 0.002 0.000 0.951 187 N CB 1.129 39.620 38.487 0.008 0.000 1.101 187 N HN 0.662 nan 8.380 nan 0.000 0.488 188 Q N 2.025 121.860 119.800 0.058 0.000 2.331 188 Q HA 0.384 4.722 4.340 -0.003 0.000 0.267 188 Q C -0.737 175.296 176.000 0.054 0.000 1.006 188 Q CA -0.582 55.272 55.803 0.086 0.000 0.818 188 Q CB 2.219 31.046 28.738 0.149 0.000 1.276 188 Q HN 0.346 nan 8.270 nan 0.000 0.450 189 R N 2.028 122.545 120.500 0.028 0.000 2.320 189 R HA 0.193 4.532 4.340 -0.003 0.000 0.319 189 R C -0.735 175.533 176.300 -0.053 0.000 0.969 189 R CA -0.475 55.615 56.100 -0.017 0.000 0.857 189 R CB 1.493 31.771 30.300 -0.037 0.000 1.160 189 R HN 0.557 nan 8.270 nan 0.000 0.491 190 E N 2.851 123.025 120.200 -0.043 0.000 2.316 190 E HA 0.103 4.452 4.350 -0.003 0.000 0.275 190 E C -0.498 176.025 176.600 -0.129 0.000 1.029 190 E CA -0.363 55.997 56.400 -0.066 0.000 0.871 190 E CB 1.053 30.737 29.700 -0.027 0.000 1.022 190 E HN 0.177 nan 8.360 nan 0.000 0.418 191 V N 4.485 124.271 119.914 -0.214 0.000 2.649 191 V HA 0.354 4.472 4.120 -0.003 0.000 0.292 191 V C 1.287 177.296 176.094 -0.143 0.000 1.055 191 V CA 1.240 63.376 62.300 -0.274 0.000 1.023 191 V CB 0.923 32.398 31.823 -0.580 0.000 0.992 191 V HN 1.099 nan 8.190 nan 0.000 0.480 192 G N 4.243 112.977 108.800 -0.110 0.000 3.206 192 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.217 192 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.217 192 G C 0.976 175.850 174.900 -0.043 0.000 1.350 192 G CA 0.684 45.750 45.100 -0.058 0.000 0.836 192 G HN 0.668 nan 8.290 nan 0.000 0.548 193 E N 0.649 120.824 120.200 -0.043 0.000 2.028 193 E HA 0.063 4.412 4.350 -0.003 0.000 0.191 193 E C 1.717 178.299 176.600 -0.029 0.000 0.988 193 E CA 1.952 58.336 56.400 -0.026 0.000 0.799 193 E CB -0.012 29.677 29.700 -0.018 0.000 0.755 193 E HN 0.581 nan 8.360 nan 0.000 0.447 194 D N -1.591 118.783 120.400 -0.044 0.000 2.498 194 D HA 0.139 4.777 4.640 -0.003 0.000 0.223 194 D C -0.208 176.063 176.300 -0.048 0.000 1.125 194 D CA 0.275 54.254 54.000 -0.036 0.000 0.835 194 D CB 1.203 41.986 40.800 -0.027 0.000 1.086 194 D HN 0.033 nan 8.370 nan 0.000 0.510 195 T N -0.374 114.135 114.554 -0.073 0.000 2.816 195 T HA 0.259 4.607 4.350 -0.003 0.000 0.299 195 T C 0.531 175.183 174.700 -0.079 0.000 1.230 195 T CA -0.531 61.524 62.100 -0.075 0.000 1.007 195 T CB 2.970 71.780 68.868 -0.098 0.000 1.289 195 T HN -0.383 nan 8.240 nan 0.000 0.508 196 K N 0.608 120.973 120.400 -0.059 0.000 2.262 196 K HA 0.370 4.688 4.320 -0.003 0.000 0.200 196 K C 0.530 177.100 176.600 -0.050 0.000 1.049 196 K CA 0.312 56.572 56.287 -0.044 0.000 0.979 196 K CB 0.356 32.842 32.500 -0.024 0.000 0.773 196 K HN 0.520 nan 8.250 nan 0.000 0.474 197 S N -2.011 113.649 115.700 -0.067 0.000 2.543 197 S HA 0.236 4.704 4.470 -0.003 0.000 0.274 197 S C -0.066 174.496 174.600 -0.063 0.000 1.149 197 S CA -0.763 57.413 58.200 -0.039 0.000 0.866 197 S CB -0.119 63.095 63.200 0.024 0.000 1.111 197 S HN 0.025 nan 8.310 nan 0.000 0.457 198 F N 2.319 122.251 119.950 -0.030 0.000 2.176 198 F HA -0.190 4.335 4.527 -0.003 0.000 0.301 198 F C 2.445 178.223 175.800 -0.037 0.000 1.071 198 F CA 2.082 60.056 58.000 -0.042 0.000 1.289 198 F CB -0.565 38.406 39.000 -0.048 0.000 1.028 198 F HN 0.741 nan 8.300 nan 0.000 0.494 199 A N 1.081 123.984 122.820 0.138 0.000 1.823 199 A HA -0.256 4.062 4.320 -0.003 0.000 0.214 199 A C 1.888 179.496 177.584 0.039 0.000 1.227 199 A CA 1.975 54.056 52.037 0.073 0.000 0.616 199 A CB -1.268 17.760 19.000 0.047 0.000 0.874 199 A HN 0.436 nan 8.150 nan 0.000 0.455 200 D N 0.348 120.759 120.400 0.019 0.000 2.218 200 D HA 0.041 4.679 4.640 -0.003 0.000 0.204 200 D C 1.671 177.970 176.300 -0.002 0.000 0.976 200 D CA 1.364 55.367 54.000 0.006 0.000 0.853 200 D CB -0.418 40.381 40.800 -0.001 0.000 0.939 200 D HN 0.438 nan 8.370 nan 0.000 0.481 201 A N 0.983 123.795 122.820 -0.012 0.000 1.858 201 A HA -0.120 4.198 4.320 -0.003 0.000 0.216 201 A C 2.172 179.751 177.584 -0.009 0.000 1.190 201 A CA 1.258 53.275 52.037 -0.033 0.000 0.617 201 A CB -1.031 17.912 19.000 -0.096 0.000 0.827 201 A HN 0.341 nan 8.150 nan 0.000 0.443 202 L N -0.822 120.412 121.223 0.019 0.000 1.989 202 L HA -0.218 4.120 4.340 -0.003 0.000 0.211 202 L C 2.748 179.621 176.870 0.006 0.000 1.071 202 L CA 2.368 57.221 54.840 0.023 0.000 0.749 202 L CB -0.440 41.648 42.059 0.048 0.000 0.890 202 L HN 0.512 nan 8.230 nan 0.000 0.431 203 R N -0.340 120.165 120.500 0.010 0.000 2.159 203 R HA -0.179 4.159 4.340 -0.003 0.000 0.237 203 R C 1.993 178.292 176.300 -0.002 0.000 1.131 203 R CA 1.478 57.580 56.100 0.004 0.000 0.982 203 R CB -0.144 30.160 30.300 0.008 0.000 0.868 203 R HN 0.563 nan 8.270 nan 0.000 0.453 204 A N -0.113 122.706 122.820 -0.001 0.000 1.943 204 A HA 0.178 4.496 4.320 -0.003 0.000 0.213 204 A C 2.274 179.859 177.584 0.001 0.000 1.181 204 A CA 0.765 52.802 52.037 -0.000 0.000 0.653 204 A CB -0.557 18.444 19.000 0.001 0.000 0.833 204 A HN 0.421 nan 8.150 nan 0.000 0.451 205 A N 0.168 122.988 122.820 0.000 0.000 1.927 205 A HA -0.197 4.121 4.320 -0.003 0.000 0.220 205 A C 2.004 179.574 177.584 -0.024 0.000 1.185 205 A CA 1.655 53.693 52.037 0.003 0.000 0.639 205 A CB -0.788 18.210 19.000 -0.004 0.000 0.820 205 A HN 0.481 nan 8.150 nan 0.000 0.451 206 L N -1.563 119.630 121.223 -0.050 0.000 2.551 206 L HA -0.150 4.188 4.340 -0.003 0.000 0.230 206 L C 2.289 179.130 176.870 -0.047 0.000 1.163 206 L CA 1.074 55.861 54.840 -0.089 0.000 0.826 206 L CB -0.212 41.807 42.059 -0.065 0.000 0.943 206 L HN 0.482 nan 8.230 nan 0.000 0.452 207 R N -1.428 119.062 120.500 -0.017 0.000 2.412 207 R HA 0.057 4.395 4.340 -0.003 0.000 0.212 207 R C 1.143 177.443 176.300 0.001 0.000 0.878 207 R CA -0.074 56.025 56.100 -0.002 0.000 1.022 207 R CB 0.211 30.512 30.300 0.001 0.000 1.265 207 R HN 0.217 nan 8.270 nan 0.000 0.620 208 E N 1.849 122.057 120.200 0.012 0.000 2.520 208 E HA -0.094 4.254 4.350 -0.003 0.000 0.201 208 E C -0.874 175.718 176.600 -0.014 0.000 1.122 208 E CA 0.207 56.620 56.400 0.021 0.000 0.896 208 E CB -0.275 29.470 29.700 0.074 0.000 0.891 208 E HN 0.117 nan 8.360 nan 0.000 0.533 209 D N 0.249 120.641 120.400 -0.013 0.000 3.278 209 D HA -0.117 4.521 4.640 -0.003 0.000 0.233 209 D C -2.656 173.656 176.300 0.020 0.000 1.149 209 D CA 0.069 54.051 54.000 -0.029 0.000 0.957 209 D CB 0.227 40.968 40.800 -0.099 0.000 0.913 209 D HN 0.100 nan 8.370 nan 0.000 0.409 210 P HA 0.431 nan 4.420 nan 0.000 0.289 210 P C -0.224 177.214 177.300 0.229 0.000 1.302 210 P CA -0.477 62.821 63.100 0.329 0.000 0.923 210 P CB 1.540 33.309 31.700 0.115 0.000 1.238 211 D N -0.757 119.708 120.400 0.109 0.000 2.856 211 D HA 0.125 4.764 4.640 -0.003 0.000 0.283 211 D C -0.146 176.101 176.300 -0.088 0.000 1.051 211 D CA 0.979 54.905 54.000 -0.123 0.000 0.965 211 D CB 0.782 41.295 40.800 -0.477 0.000 1.201 211 D HN 0.064 nan 8.370 nan 0.000 0.474 212 V N 2.284 122.167 119.914 -0.052 0.000 2.531 212 V HA 0.418 4.536 4.120 -0.003 0.000 0.301 212 V C -0.276 175.853 176.094 0.058 0.000 1.034 212 V CA -0.614 61.720 62.300 0.057 0.000 0.865 212 V CB 2.282 34.155 31.823 0.083 0.000 0.995 212 V HN -0.024 nan 8.190 nan 0.000 0.424 213 I N 4.875 125.530 120.570 0.141 0.000 2.441 213 I HA 0.453 4.622 4.170 -0.003 0.000 0.295 213 I C -0.981 175.303 176.117 0.279 0.000 0.994 213 I CA -0.474 60.904 61.300 0.130 0.000 1.144 213 I CB 1.881 39.920 38.000 0.067 0.000 1.314 213 I HN 0.622 nan 8.210 nan 0.000 0.445 214 F N 7.936 127.927 119.950 0.068 0.000 2.359 214 F HA 0.456 4.981 4.527 -0.003 0.000 0.370 214 F C -0.491 175.391 175.800 0.136 0.000 1.077 214 F CA -1.133 56.935 58.000 0.113 0.000 1.136 214 F CB 0.506 39.527 39.000 0.035 0.000 1.387 214 F HN 0.057 nan 8.300 nan 0.000 0.468 215 V N 6.618 126.489 119.914 -0.073 0.000 2.425 215 V HA 0.128 4.246 4.120 -0.003 0.000 0.276 215 V C 1.623 177.430 176.094 -0.479 0.000 1.017 215 V CA 0.771 62.968 62.300 -0.173 0.000 1.062 215 V CB 0.153 31.951 31.823 -0.041 0.000 0.997 215 V HN 0.926 nan 8.190 nan 0.000 0.476 216 G N 4.396 112.895 108.800 -0.501 0.000 2.469 216 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.219 216 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.219 216 G C 0.507 175.237 174.900 -0.283 0.000 1.150 216 G CA 0.896 45.672 45.100 -0.539 0.000 0.763 216 G HN 0.698 nan 8.290 nan 0.000 0.561 220 D N 1.024 121.362 120.400 -0.104 0.000 2.505 220 D HA 0.180 4.818 4.640 -0.003 0.000 0.249 220 D C 1.129 177.359 176.300 -0.116 0.000 1.082 220 D CA -0.508 53.435 54.000 -0.094 0.000 0.839 220 D CB 1.838 42.590 40.800 -0.080 0.000 1.317 220 D HN -0.061 nan 8.370 nan 0.000 0.497 221 L N 3.432 124.567 121.223 -0.146 0.000 2.064 221 L HA -0.149 4.189 4.340 -0.003 0.000 0.216 221 L C 1.662 178.400 176.870 -0.220 0.000 1.077 221 L CA 2.011 56.704 54.840 -0.245 0.000 0.766 221 L CB -0.305 41.599 42.059 -0.258 0.000 0.890 221 L HN 0.649 nan 8.230 nan 0.000 0.435 222 E N -1.031 119.091 120.200 -0.129 0.000 2.076 222 E HA -0.164 4.184 4.350 -0.003 0.000 0.190 222 E C 2.001 178.568 176.600 -0.054 0.000 0.979 222 E CA 1.364 57.715 56.400 -0.083 0.000 0.807 222 E CB -0.048 29.624 29.700 -0.047 0.000 0.761 222 E HN 0.638 nan 8.360 nan 0.000 0.454 223 T N 0.732 115.254 114.554 -0.053 0.000 2.607 223 T HA -0.179 4.169 4.350 -0.003 0.000 0.267 223 T C 1.933 176.614 174.700 -0.032 0.000 1.049 223 T CA 1.535 63.611 62.100 -0.040 0.000 1.162 223 T CB -0.353 68.465 68.868 -0.083 0.000 0.863 223 T HN 0.006 nan 8.240 nan 0.000 0.424 224 V N 1.110 120.993 119.914 -0.050 0.000 2.282 224 V HA -0.253 3.865 4.120 -0.003 0.000 0.249 224 V C 2.491 178.612 176.094 0.046 0.000 1.057 224 V CA 2.166 64.463 62.300 -0.004 0.000 1.032 224 V CB -0.610 31.198 31.823 -0.024 0.000 0.645 224 V HN 0.553 nan 8.190 nan 0.000 0.447 225 E N -0.296 119.907 120.200 0.006 0.000 2.048 225 E HA -0.272 4.076 4.350 -0.003 0.000 0.202 225 E C 2.216 178.866 176.600 0.085 0.000 1.021 225 E CA 2.380 58.826 56.400 0.076 0.000 0.825 225 E CB -0.187 29.515 29.700 0.004 0.000 0.756 225 E HN 0.753 nan 8.360 nan 0.000 0.454 226 T N 0.210 114.792 114.554 0.046 0.000 2.857 226 T HA -0.017 4.331 4.350 -0.003 0.000 0.266 226 T C 1.965 176.695 174.700 0.048 0.000 1.048 226 T CA 0.919 63.044 62.100 0.043 0.000 1.139 226 T CB -0.309 68.573 68.868 0.024 0.000 0.874 226 T HN 0.280 nan 8.240 nan 0.000 0.455 227 A N 1.294 124.142 122.820 0.045 0.000 1.986 227 A HA -0.051 4.267 4.320 -0.003 0.000 0.220 227 A C 2.279 179.907 177.584 0.072 0.000 1.171 227 A CA 1.307 53.376 52.037 0.052 0.000 0.640 227 A CB -0.928 18.098 19.000 0.043 0.000 0.811 227 A HN 0.468 nan 8.150 nan 0.000 0.451 228 L N -1.254 120.022 121.223 0.087 0.000 2.007 228 L HA -0.102 4.236 4.340 -0.003 0.000 0.205 228 L C 2.704 179.631 176.870 0.094 0.000 1.073 228 L CA 0.990 55.889 54.840 0.097 0.000 0.744 228 L CB -0.399 41.734 42.059 0.123 0.000 0.898 228 L HN 0.265 nan 8.230 nan 0.000 0.435 229 R N -0.014 120.540 120.500 0.090 0.000 2.226 229 R HA -0.194 4.145 4.340 -0.003 0.000 0.246 229 R C 1.908 178.269 176.300 0.101 0.000 1.161 229 R CA 1.365 57.515 56.100 0.084 0.000 0.997 229 R CB -0.656 29.686 30.300 0.070 0.000 0.870 229 R HN 0.421 nan 8.270 nan 0.000 0.465 230 A N 0.374 123.255 122.820 0.101 0.000 1.997 230 A HA 0.235 4.553 4.320 -0.003 0.000 0.212 230 A C 2.243 179.976 177.584 0.250 0.000 1.178 230 A CA 0.807 52.926 52.037 0.138 0.000 0.698 230 A CB -0.041 18.968 19.000 0.014 0.000 0.842 230 A HN 0.287 nan 8.150 nan 0.000 0.458 231 A N 1.153 124.065 122.820 0.154 0.000 1.930 231 A HA -0.083 4.235 4.320 -0.003 0.000 0.215 231 A C 1.761 179.417 177.584 0.121 0.000 1.176 231 A CA 1.329 53.443 52.037 0.129 0.000 0.632 231 A CB -0.527 18.523 19.000 0.084 0.000 0.819 231 A HN 0.686 nan 8.150 nan 0.000 0.445 232 E N -1.112 119.161 120.200 0.121 0.000 2.512 232 E HA -0.008 4.340 4.350 -0.003 0.000 0.195 232 E C 0.728 177.382 176.600 0.090 0.000 1.083 232 E CA 1.074 57.543 56.400 0.114 0.000 0.873 232 E CB -0.293 29.462 29.700 0.092 0.000 0.897 232 E HN 0.281 nan 8.360 nan 0.000 0.514 233 T N -0.862 113.750 114.554 0.097 0.000 3.337 233 T HA 0.383 4.732 4.350 -0.003 0.000 0.299 233 T C 0.672 175.286 174.700 -0.143 0.000 0.998 233 T CA 0.339 62.471 62.100 0.052 0.000 0.948 233 T CB 0.387 69.333 68.868 0.130 0.000 1.170 233 T HN 0.431 nan 8.240 nan 0.000 0.508 234 G N 1.373 110.049 108.800 -0.207 0.000 2.175 234 G HA2 -0.090 3.869 3.960 -0.003 0.000 0.182 234 G HA3 -0.090 3.869 3.960 -0.003 0.000 0.182 234 G C -0.408 174.169 174.900 -0.539 0.000 1.003 234 G CA -0.306 44.554 45.100 -0.399 0.000 0.666 234 G HN 0.667 nan 8.290 nan 0.000 0.506 235 H N -0.971 118.104 119.070 0.008 0.000 2.747 235 H HA 0.695 5.249 4.556 -0.004 0.000 0.371 235 H C -0.082 175.251 175.328 0.008 0.000 1.161 235 H CA -0.881 55.165 56.048 -0.003 0.000 1.167 235 H CB 1.751 31.522 29.762 0.014 0.000 1.732 235 H HN 0.131 nan 8.280 nan 0.000 0.544 236 L N 2.416 123.719 121.223 0.135 0.000 2.313 236 L HA 0.262 4.600 4.340 -0.003 0.000 0.282 236 L C -0.728 176.238 176.870 0.162 0.000 1.092 236 L CA -0.620 54.283 54.840 0.105 0.000 0.831 236 L CB 0.514 42.658 42.059 0.140 0.000 1.159 236 L HN 0.377 nan 8.230 nan 0.000 0.442 237 V N 5.428 125.392 119.914 0.082 0.000 2.313 237 V HA 0.253 4.372 4.120 -0.003 0.000 0.278 237 V C -0.207 175.934 176.094 0.077 0.000 1.017 237 V CA -0.406 61.971 62.300 0.129 0.000 0.823 237 V CB 0.925 32.805 31.823 0.096 0.000 1.010 237 V HN 0.383 nan 8.190 nan 0.000 0.443 238 F N 3.361 123.396 119.950 0.142 0.000 2.421 238 F HA 0.632 5.157 4.527 -0.002 0.000 0.358 238 F C 1.105 177.060 175.800 0.258 0.000 1.115 238 F CA 0.179 58.284 58.000 0.176 0.000 1.160 238 F CB 1.308 40.416 39.000 0.180 0.000 1.123 238 F HN 0.535 nan 8.300 nan 0.000 0.508 239 G N 1.349 110.320 108.800 0.285 0.000 2.489 239 G HA2 0.631 4.589 3.960 -0.003 0.000 0.327 239 G HA3 0.631 4.589 3.960 -0.003 0.000 0.327 239 G C -1.001 174.040 174.900 0.234 0.000 1.189 239 G CA -0.646 44.587 45.100 0.221 0.000 0.962 239 G HN 0.591 nan 8.290 nan 0.000 0.486 240 T N -1.733 112.920 114.554 0.164 0.000 2.900 240 T HA 0.751 5.099 4.350 -0.003 0.000 0.303 240 T C -0.939 173.759 174.700 -0.004 0.000 1.142 240 T CA -0.566 61.596 62.100 0.104 0.000 1.007 240 T CB 1.810 70.772 68.868 0.157 0.000 1.156 240 T HN 0.365 nan 8.240 nan 0.000 0.490 241 L N 0.577 121.763 121.223 -0.062 0.000 2.309 241 L HA 0.600 4.938 4.340 -0.003 0.000 0.240 241 L C 0.545 177.250 176.870 -0.274 0.000 1.136 241 L CA -0.884 53.903 54.840 -0.088 0.000 0.985 241 L CB 1.455 43.519 42.059 0.008 0.000 1.572 241 L HN 0.839 nan 8.230 nan 0.000 0.426 242 H N -1.535 117.553 119.070 0.030 0.000 2.923 242 H HA 0.197 4.751 4.556 -0.003 0.000 0.268 242 H C -0.249 175.096 175.328 0.030 0.000 1.148 242 H CA 0.294 56.358 56.048 0.027 0.000 1.146 242 H CB 0.535 30.305 29.762 0.013 0.000 1.607 242 H HN 0.634 nan 8.280 nan 0.000 0.566 243 T N -1.527 113.092 114.554 0.108 0.000 2.813 243 T HA 0.069 4.417 4.350 -0.003 0.000 0.297 243 T C 1.068 175.815 174.700 0.078 0.000 1.036 243 T CA -0.222 61.932 62.100 0.090 0.000 1.044 243 T CB 1.766 70.686 68.868 0.085 0.000 0.993 243 T HN 0.119 nan 8.240 nan 0.000 0.535 244 N N -0.507 118.240 118.700 0.079 0.000 2.482 244 N HA 0.165 4.903 4.740 -0.003 0.000 0.179 244 N C 0.586 176.145 175.510 0.082 0.000 1.039 244 N CA 0.521 53.616 53.050 0.075 0.000 0.884 244 N CB 0.583 39.112 38.487 0.070 0.000 1.113 244 N HN 0.942 nan 8.380 nan 0.000 0.440 245 T N -3.323 111.288 114.554 0.096 0.000 2.910 245 T HA 0.707 5.056 4.350 -0.003 0.000 0.287 245 T C 1.011 175.768 174.700 0.095 0.000 1.050 245 T CA -0.399 61.765 62.100 0.106 0.000 1.011 245 T CB 1.613 70.579 68.868 0.164 0.000 1.195 245 T HN -0.034 nan 8.240 nan 0.000 0.540 246 A N 1.079 123.946 122.820 0.078 0.000 1.841 246 A HA 0.071 4.389 4.320 -0.003 0.000 0.214 246 A C 2.287 179.913 177.584 0.069 0.000 1.195 246 A CA 1.755 53.825 52.037 0.055 0.000 0.611 246 A CB -1.373 17.638 19.000 0.019 0.000 0.835 246 A HN 1.142 nan 8.150 nan 0.000 0.443 247 I N -2.471 118.157 120.570 0.098 0.000 2.657 247 I HA -0.179 3.989 4.170 -0.003 0.000 0.261 247 I C 1.115 177.318 176.117 0.142 0.000 1.212 247 I CA 1.935 63.292 61.300 0.094 0.000 1.453 247 I CB -0.459 37.628 38.000 0.145 0.000 1.092 247 I HN 0.071 nan 8.210 nan 0.000 0.452 248 D N 1.534 122.029 120.400 0.158 0.000 2.120 248 D HA -0.102 4.536 4.640 -0.003 0.000 0.202 248 D C 2.286 178.673 176.300 0.144 0.000 0.972 248 D CA 1.898 55.999 54.000 0.167 0.000 0.837 248 D CB -0.399 40.477 40.800 0.127 0.000 0.989 248 D HN 0.371 nan 8.370 nan 0.000 0.469 249 T N 2.055 116.672 114.554 0.105 0.000 2.607 249 T HA -0.155 4.193 4.350 -0.003 0.000 0.267 249 T C 2.181 176.934 174.700 0.089 0.000 1.049 249 T CA 1.530 63.682 62.100 0.086 0.000 1.162 249 T CB -0.495 68.412 68.868 0.063 0.000 0.863 249 T HN 0.338 nan 8.240 nan 0.000 0.424 250 I N -0.928 119.678 120.570 0.060 0.000 3.176 250 I HA 0.042 4.210 4.170 -0.003 0.000 0.275 250 I C 2.119 178.252 176.117 0.027 0.000 1.298 250 I CA 1.226 62.542 61.300 0.028 0.000 1.445 250 I CB -0.617 37.371 38.000 -0.020 0.000 1.075 250 I HN 0.260 nan 8.210 nan 0.000 0.482 251 H N 0.888 119.989 119.070 0.051 0.000 2.306 251 H HA 0.110 4.664 4.556 -0.004 0.000 0.307 251 H C 2.294 177.659 175.328 0.062 0.000 1.061 251 H CA 0.713 56.791 56.048 0.050 0.000 1.359 251 H CB 0.122 29.912 29.762 0.047 0.000 1.407 251 H HN 0.075 nan 8.280 nan 0.000 0.517 252 R N 1.512 122.138 120.500 0.210 0.000 2.193 252 R HA -0.103 4.235 4.340 -0.003 0.000 0.229 252 R C 2.041 178.417 176.300 0.127 0.000 1.110 252 R CA 1.303 57.485 56.100 0.136 0.000 0.988 252 R CB -0.297 30.067 30.300 0.107 0.000 0.871 252 R HN 0.564 nan 8.270 nan 0.000 0.458 253 I N -2.997 117.656 120.570 0.138 0.000 2.703 253 I HA -0.047 4.121 4.170 -0.003 0.000 0.259 253 I C 1.624 177.898 176.117 0.262 0.000 1.151 253 I CA 0.540 61.938 61.300 0.162 0.000 1.470 253 I CB -0.119 37.968 38.000 0.144 0.000 1.112 253 I HN -0.251 nan 8.210 nan 0.000 0.437 254 V N 1.464 121.505 119.914 0.212 0.000 2.719 254 V HA -0.140 3.978 4.120 -0.003 0.000 0.252 254 V C 1.955 178.206 176.094 0.263 0.000 1.065 254 V CA 1.665 64.096 62.300 0.218 0.000 1.086 254 V CB -0.921 30.951 31.823 0.081 0.000 0.700 254 V HN 0.431 nan 8.190 nan 0.000 0.467 255 D N 0.601 121.121 120.400 0.199 0.000 2.350 255 D HA -0.034 4.604 4.640 -0.003 0.000 0.216 255 D C 1.803 178.177 176.300 0.123 0.000 0.968 255 D CA 1.060 55.147 54.000 0.144 0.000 0.894 255 D CB 0.167 41.025 40.800 0.097 0.000 0.909 255 D HN 0.651 nan 8.370 nan 0.000 0.520 256 I N -3.558 117.093 120.570 0.135 0.000 3.883 256 I HA 0.177 4.345 4.170 -0.003 0.000 0.326 256 I C 0.083 176.172 176.117 -0.046 0.000 1.283 256 I CA -0.284 61.032 61.300 0.026 0.000 1.161 256 I CB -0.136 37.844 38.000 -0.033 0.000 1.012 256 I HN -0.351 nan 8.210 nan 0.000 0.421 257 F N 2.918 122.880 119.950 0.019 0.000 2.382 257 F HA 0.492 5.019 4.527 0.000 0.000 0.331 257 F C -1.914 173.895 175.800 0.015 0.000 1.121 257 F CA -2.180 55.831 58.000 0.017 0.000 1.183 257 F CB 0.090 39.102 39.000 0.020 0.000 1.207 257 F HN -0.164 nan 8.300 nan 0.000 0.555 258 P HA 0.069 nan 4.420 nan 0.000 0.271 258 P C 0.443 177.828 177.300 0.142 0.000 1.220 258 P CA -0.053 63.125 63.100 0.129 0.000 0.768 258 P CB 0.391 32.148 31.700 0.096 0.000 0.848 259 L N 0.905 122.185 121.223 0.095 0.000 2.610 259 L HA 0.022 4.360 4.340 -0.003 0.000 0.232 259 L C 1.800 178.699 176.870 0.048 0.000 1.149 259 L CA 0.665 55.547 54.840 0.071 0.000 0.872 259 L CB -0.941 41.151 42.059 0.055 0.000 0.992 259 L HN 0.299 nan 8.230 nan 0.000 0.447 260 N N 2.446 121.177 118.700 0.051 0.000 2.069 260 N HA -0.308 4.430 4.740 -0.003 0.000 0.196 260 N C 1.488 177.015 175.510 0.028 0.000 1.024 260 N CA 2.746 55.819 53.050 0.038 0.000 0.869 260 N CB 0.050 38.562 38.487 0.042 0.000 1.035 260 N HN 0.830 nan 8.380 nan 0.000 0.434 261 Q N -0.805 119.016 119.800 0.035 0.000 2.189 261 Q HA 0.208 4.546 4.340 -0.003 0.000 0.223 261 Q C 1.658 177.632 176.000 -0.043 0.000 0.828 261 Q CA -0.256 55.549 55.803 0.003 0.000 0.967 261 Q CB -0.047 28.700 28.738 0.016 0.000 1.139 261 Q HN 0.250 nan 8.270 nan 0.000 0.497 262 Q N 1.750 121.539 119.800 -0.017 0.000 2.165 262 Q HA -0.330 4.008 4.340 -0.003 0.000 0.215 262 Q C 1.615 177.544 176.000 -0.118 0.000 1.010 262 Q CA 2.020 57.786 55.803 -0.062 0.000 0.896 262 Q CB 0.017 28.768 28.738 0.022 0.000 0.956 262 Q HN 0.498 nan 8.270 nan 0.000 0.413 263 E N 0.146 120.306 120.200 -0.065 0.000 2.108 263 E HA -0.290 4.059 4.350 -0.003 0.000 0.203 263 E C 1.885 178.425 176.600 -0.099 0.000 1.022 263 E CA 1.690 58.052 56.400 -0.063 0.000 0.823 263 E CB -0.189 29.488 29.700 -0.037 0.000 0.744 263 E HN 0.478 nan 8.360 nan 0.000 0.456 264 Q N -0.105 119.625 119.800 -0.117 0.000 2.364 264 Q HA -0.117 4.221 4.340 -0.003 0.000 0.209 264 Q C 1.989 177.885 176.000 -0.173 0.000 0.977 264 Q CA 0.671 56.400 55.803 -0.123 0.000 0.885 264 Q CB 0.269 28.943 28.738 -0.107 0.000 0.941 264 Q HN 0.094 nan 8.270 nan 0.000 0.464 265 V N -0.804 118.943 119.914 -0.278 0.000 2.500 265 V HA -0.118 4.000 4.120 -0.003 0.000 0.243 265 V C 2.073 178.057 176.094 -0.183 0.000 1.039 265 V CA 1.205 63.301 62.300 -0.338 0.000 1.053 265 V CB -0.251 31.131 31.823 -0.736 0.000 0.695 265 V HN 0.229 nan 8.190 nan 0.000 0.463 266 R N 0.160 120.571 120.500 -0.149 0.000 2.119 266 R HA -0.206 4.133 4.340 -0.003 0.000 0.246 266 R C 2.028 178.298 176.300 -0.051 0.000 1.146 266 R CA 2.110 58.161 56.100 -0.082 0.000 0.962 266 R CB -0.435 29.826 30.300 -0.065 0.000 0.863 266 R HN 0.536 nan 8.270 nan 0.000 0.442 267 I N -0.942 119.595 120.570 -0.054 0.000 2.133 267 I HA -0.237 3.932 4.170 -0.003 0.000 0.238 267 I C 2.131 178.247 176.117 -0.002 0.000 1.074 267 I CA 0.963 62.248 61.300 -0.027 0.000 1.342 267 I CB -0.457 37.519 38.000 -0.040 0.000 1.053 267 I HN -0.046 nan 8.210 nan 0.000 0.404 268 V N 0.912 120.810 119.914 -0.028 0.000 2.453 268 V HA -0.276 3.842 4.120 -0.003 0.000 0.252 268 V C 2.439 178.569 176.094 0.060 0.000 1.068 268 V CA 1.663 63.967 62.300 0.005 0.000 1.070 268 V CB -0.584 31.223 31.823 -0.026 0.000 0.664 268 V HN 0.342 nan 8.190 nan 0.000 0.461 269 L N 1.024 122.258 121.223 0.018 0.000 2.109 269 L HA -0.040 4.298 4.340 -0.003 0.000 0.207 269 L C 2.150 179.044 176.870 0.039 0.000 1.086 269 L CA 1.991 56.845 54.840 0.024 0.000 0.760 269 L CB -0.467 41.587 42.059 -0.009 0.000 0.910 269 L HN 0.502 nan 8.230 nan 0.000 0.437 270 S N -2.069 113.659 115.700 0.047 0.000 2.815 270 S HA 0.080 4.548 4.470 -0.003 0.000 0.254 270 S C 0.620 175.304 174.600 0.139 0.000 1.197 270 S CA -0.224 58.009 58.200 0.055 0.000 1.216 270 S CB -0.647 62.572 63.200 0.033 0.000 0.871 270 S HN 0.421 nan 8.310 nan 0.000 0.473 271 F N -0.613 119.321 119.950 -0.026 0.000 2.706 271 F HA 0.444 4.971 4.527 -0.001 0.000 0.370 271 F C 0.751 176.538 175.800 -0.021 0.000 0.828 271 F CA -0.299 57.688 58.000 -0.022 0.000 1.028 271 F CB 0.329 39.317 39.000 -0.020 0.000 0.981 271 F HN 0.317 nan 8.300 nan 0.000 0.617 272 I N 0.900 121.551 120.570 0.136 0.000 4.139 272 I HA 0.277 4.445 4.170 -0.003 0.000 0.335 272 I C -0.103 176.008 176.117 -0.009 0.000 1.327 272 I CA 0.123 61.463 61.300 0.067 0.000 1.112 272 I CB 0.236 38.331 38.000 0.159 0.000 1.058 272 I HN -0.115 nan 8.210 nan 0.000 0.396 273 L N 1.915 123.130 121.223 -0.014 0.000 2.477 273 L HA 0.076 4.414 4.340 -0.003 0.000 0.272 273 L C 0.805 177.630 176.870 -0.075 0.000 1.157 273 L CA 1.082 55.901 54.840 -0.036 0.000 0.889 273 L CB 0.792 42.837 42.059 -0.023 0.000 1.158 273 L HN 0.374 nan 8.230 nan 0.000 0.473 274 Q N 3.365 123.112 119.800 -0.089 0.000 2.211 274 Q HA 0.287 4.625 4.340 -0.003 0.000 0.242 274 Q C 0.302 176.242 176.000 -0.101 0.000 0.825 274 Q CA 0.202 55.940 55.803 -0.107 0.000 0.951 274 Q CB 2.014 30.676 28.738 -0.126 0.000 1.130 274 Q HN 0.847 nan 8.270 nan 0.000 0.496 275 G N 1.015 109.759 108.800 -0.093 0.000 2.657 275 G HA2 0.440 4.398 3.960 -0.003 0.000 0.303 275 G HA3 0.440 4.398 3.960 -0.003 0.000 0.303 275 G C -1.551 173.317 174.900 -0.054 0.000 1.457 275 G CA -0.627 44.428 45.100 -0.075 0.000 0.982 275 G HN 0.016 nan 8.290 nan 0.000 0.583 276 I N 2.070 122.625 120.570 -0.025 0.000 2.418 276 I HA 0.469 4.637 4.170 -0.003 0.000 0.287 276 I C -0.555 175.574 176.117 0.019 0.000 1.008 276 I CA -0.778 60.522 61.300 -0.001 0.000 1.104 276 I CB 2.005 40.010 38.000 0.007 0.000 1.264 276 I HN 0.300 nan 8.210 nan 0.000 0.438 277 I N 5.404 125.992 120.570 0.031 0.000 2.537 277 I HA 0.233 4.401 4.170 -0.003 0.000 0.276 277 I C -0.087 176.074 176.117 0.073 0.000 1.063 277 I CA -0.065 61.268 61.300 0.055 0.000 1.144 277 I CB 1.183 39.202 38.000 0.031 0.000 1.252 277 I HN 0.432 nan 8.210 nan 0.000 0.480 278 S N 5.020 120.773 115.700 0.088 0.000 2.565 278 S HA 0.446 4.914 4.470 -0.003 0.000 0.276 278 S C -0.200 174.468 174.600 0.112 0.000 1.326 278 S CA -0.554 57.697 58.200 0.085 0.000 1.045 278 S CB 1.119 64.366 63.200 0.078 0.000 0.918 278 S HN 0.516 nan 8.310 nan 0.000 0.505 279 Q N 1.015 120.870 119.800 0.091 0.000 2.451 279 Q HA 0.636 4.974 4.340 -0.003 0.000 0.281 279 Q C -0.900 175.147 176.000 0.078 0.000 1.099 279 Q CA -0.822 55.043 55.803 0.102 0.000 0.806 279 Q CB 2.288 31.076 28.738 0.083 0.000 1.419 279 Q HN 0.540 nan 8.270 nan 0.000 0.427 280 R N 0.887 121.435 120.500 0.080 0.000 2.566 280 R HA 0.454 4.792 4.340 -0.003 0.000 0.271 280 R C -1.473 174.862 176.300 0.060 0.000 1.071 280 R CA -0.595 55.541 56.100 0.060 0.000 0.915 280 R CB 1.673 32.005 30.300 0.052 0.000 1.228 280 R HN 0.460 nan 8.270 nan 0.000 0.449 281 L N 4.009 125.262 121.223 0.050 0.000 2.289 281 L HA 0.513 4.851 4.340 -0.003 0.000 0.285 281 L C -0.920 175.979 176.870 0.047 0.000 1.049 281 L CA -0.707 54.162 54.840 0.048 0.000 0.804 281 L CB 1.076 43.162 42.059 0.045 0.000 1.195 281 L HN 0.349 nan 8.230 nan 0.000 0.428 282 L N 5.170 126.421 121.223 0.047 0.000 2.323 282 L HA 0.578 4.916 4.340 -0.003 0.000 0.265 282 L C -2.271 174.625 176.870 0.044 0.000 1.012 282 L CA -1.621 53.248 54.840 0.049 0.000 0.820 282 L CB 1.708 43.796 42.059 0.049 0.000 1.334 282 L HN 0.367 nan 8.230 nan 0.000 0.427 283 P HA 0.074 nan 4.420 nan 0.000 0.269 283 P C -0.954 176.368 177.300 0.037 0.000 1.252 283 P CA -0.245 62.879 63.100 0.040 0.000 0.780 283 P CB 0.660 32.386 31.700 0.042 0.000 0.829 284 K N 3.440 123.859 120.400 0.032 0.000 2.168 284 K HA 0.209 4.527 4.320 -0.003 0.000 0.258 284 K C 1.453 178.070 176.600 0.029 0.000 1.010 284 K CA -0.605 55.699 56.287 0.029 0.000 0.929 284 K CB 0.471 32.983 32.500 0.021 0.000 0.998 284 K HN 0.255 nan 8.250 nan 0.000 0.479 285 I N 1.979 122.566 120.570 0.029 0.000 2.530 285 I HA -0.212 3.956 4.170 -0.003 0.000 0.257 285 I C 1.586 177.714 176.117 0.019 0.000 1.179 285 I CA 1.451 62.767 61.300 0.026 0.000 1.440 285 I CB -0.198 37.819 38.000 0.028 0.000 1.087 285 I HN 0.893 nan 8.210 nan 0.000 0.440 286 G N -0.414 108.395 108.800 0.016 0.000 2.549 286 G HA2 0.074 4.032 3.960 -0.003 0.000 0.219 286 G HA3 0.074 4.032 3.960 -0.003 0.000 0.219 286 G C 1.294 176.203 174.900 0.015 0.000 1.677 286 G CA 0.521 45.628 45.100 0.012 0.000 0.929 286 G HN 0.355 nan 8.290 nan 0.000 0.549 287 G N -0.680 108.128 108.800 0.014 0.000 3.284 287 G HA2 0.417 4.375 3.960 -0.003 0.000 0.236 287 G HA3 0.417 4.375 3.960 -0.003 0.000 0.236 287 G C 1.106 176.019 174.900 0.022 0.000 1.158 287 G CA 0.643 45.753 45.100 0.017 0.000 0.774 287 G HN 1.712 nan 8.290 nan 0.000 0.545 288 G N -0.141 108.673 108.800 0.023 0.000 2.148 288 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.254 288 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.254 288 G C 0.493 175.410 174.900 0.028 0.000 0.981 288 G CA 0.233 45.350 45.100 0.028 0.000 0.670 288 G HN 0.556 nan 8.290 nan 0.000 0.528 289 R N -0.092 120.420 120.500 0.021 0.000 3.050 289 R HA 0.630 4.968 4.340 -0.003 0.000 0.275 289 R C -0.614 175.694 176.300 0.014 0.000 1.373 289 R CA -0.183 55.928 56.100 0.018 0.000 1.612 289 R CB 0.959 31.265 30.300 0.010 0.000 1.218 289 R HN 0.182 nan 8.270 nan 0.000 0.621 290 V N 3.785 123.712 119.914 0.022 0.000 2.760 290 V HA 0.466 4.584 4.120 -0.003 0.000 0.309 290 V C -1.148 174.968 176.094 0.036 0.000 1.077 290 V CA -1.058 61.256 62.300 0.023 0.000 0.910 290 V CB 2.226 34.062 31.823 0.022 0.000 1.008 290 V HN 0.473 nan 8.190 nan 0.000 0.424 291 L N 4.336 125.586 121.223 0.045 0.000 2.325 291 L HA 1.062 5.400 4.340 -0.003 0.000 0.278 291 L C -0.204 176.737 176.870 0.119 0.000 1.023 291 L CA 0.057 54.941 54.840 0.074 0.000 0.811 291 L CB 1.684 43.783 42.059 0.066 0.000 1.249 291 L HN 0.701 nan 8.230 nan 0.000 0.431 292 A N 3.200 126.087 122.820 0.112 0.000 2.374 292 A HA 0.865 5.183 4.320 -0.003 0.000 0.317 292 A C -1.451 176.215 177.584 0.136 0.000 1.094 292 A CA -0.418 51.659 52.037 0.067 0.000 0.765 292 A CB 0.990 19.992 19.000 0.005 0.000 1.268 292 A HN 1.071 nan 8.150 nan 0.000 0.438 293 Y N -1.081 119.229 120.300 0.018 0.000 2.597 293 Y HA 0.788 5.336 4.550 -0.004 0.000 0.340 293 Y C -0.749 175.160 175.900 0.015 0.000 1.097 293 Y CA -0.970 57.140 58.100 0.017 0.000 1.037 293 Y CB 1.231 39.699 38.460 0.013 0.000 1.305 293 Y HN 0.693 nan 8.280 nan 0.000 0.463 294 E N 2.279 122.585 120.200 0.176 0.000 2.199 294 E HA 0.645 4.993 4.350 -0.003 0.000 0.269 294 E C -2.140 174.566 176.600 0.177 0.000 0.899 294 E CA -1.025 55.431 56.400 0.094 0.000 0.772 294 E CB 2.097 31.818 29.700 0.034 0.000 1.155 294 E HN 0.846 nan 8.360 nan 0.000 0.408 295 L N 5.480 126.790 121.223 0.145 0.000 2.406 295 L HA 0.472 4.810 4.340 -0.003 0.000 0.272 295 L C -1.681 175.216 176.870 0.045 0.000 0.980 295 L CA -0.902 54.019 54.840 0.133 0.000 0.831 295 L CB 1.557 43.746 42.059 0.217 0.000 1.253 295 L HN 0.534 nan 8.230 nan 0.000 0.406 296 L N 6.548 127.782 121.223 0.018 0.000 2.415 296 L HA 0.601 4.940 4.340 -0.003 0.000 0.268 296 L C -1.440 175.419 176.870 -0.018 0.000 0.984 296 L CA 0.057 54.891 54.840 -0.009 0.000 0.853 296 L CB 1.423 43.469 42.059 -0.021 0.000 1.215 296 L HN 0.433 nan 8.230 nan 0.000 0.419 297 I N 6.561 127.118 120.570 -0.022 0.000 2.359 297 I HA 0.411 4.579 4.170 -0.003 0.000 0.284 297 I C -1.981 174.112 176.117 -0.039 0.000 1.018 297 I CA -1.698 59.580 61.300 -0.036 0.000 1.173 297 I CB 1.271 39.249 38.000 -0.036 0.000 1.326 297 I HN 0.488 nan 8.210 nan 0.000 0.462 298 P HA 0.043 nan 4.420 nan 0.000 0.262 298 P C -1.032 176.237 177.300 -0.053 0.000 1.199 298 P CA -0.029 63.042 63.100 -0.048 0.000 0.763 298 P CB 0.162 31.828 31.700 -0.057 0.000 0.790 299 N N 0.204 118.880 118.700 -0.041 0.000 2.483 299 N HA 0.197 4.935 4.740 -0.003 0.000 0.285 299 N C 0.695 176.185 175.510 -0.034 0.000 1.210 299 N CA -0.793 52.234 53.050 -0.038 0.000 0.931 299 N CB -0.564 37.907 38.487 -0.027 0.000 1.220 299 N HN 0.130 nan 8.380 nan 0.000 0.542 300 T N -1.424 113.112 114.554 -0.030 0.000 2.792 300 T HA -0.219 4.129 4.350 -0.003 0.000 0.268 300 T C 1.572 176.267 174.700 -0.010 0.000 1.059 300 T CA 1.775 63.862 62.100 -0.021 0.000 1.136 300 T CB -0.601 68.258 68.868 -0.015 0.000 0.846 300 T HN 0.694 nan 8.240 nan 0.000 0.489 301 A N 1.448 124.261 122.820 -0.010 0.000 1.843 301 A HA 0.182 4.500 4.320 -0.003 0.000 0.213 301 A C 2.301 179.882 177.584 -0.006 0.000 1.202 301 A CA 0.815 52.849 52.037 -0.005 0.000 0.607 301 A CB -0.680 18.317 19.000 -0.005 0.000 0.847 301 A HN 0.483 nan 8.150 nan 0.000 0.445 302 I N -0.275 120.288 120.570 -0.011 0.000 2.335 302 I HA -0.300 3.868 4.170 -0.003 0.000 0.251 302 I C 2.629 178.740 176.117 -0.010 0.000 1.129 302 I CA 0.925 62.218 61.300 -0.012 0.000 1.402 302 I CB -0.374 37.614 38.000 -0.019 0.000 1.069 302 I HN 0.242 nan 8.210 nan 0.000 0.424 303 R N 1.035 121.529 120.500 -0.010 0.000 2.112 303 R HA -0.218 4.120 4.340 -0.003 0.000 0.242 303 R C 1.892 178.199 176.300 0.012 0.000 1.137 303 R CA 2.058 58.159 56.100 0.001 0.000 0.944 303 R CB -1.392 28.911 30.300 0.005 0.000 0.857 303 R HN 0.535 nan 8.270 nan 0.000 0.435 304 N N 0.308 119.015 118.700 0.012 0.000 2.289 304 N HA -0.091 4.647 4.740 -0.003 0.000 0.184 304 N C 1.710 177.223 175.510 0.006 0.000 1.016 304 N CA 0.386 53.443 53.050 0.013 0.000 0.872 304 N CB 0.021 38.515 38.487 0.011 0.000 0.973 304 N HN 0.037 nan 8.380 nan 0.000 0.433 305 L N 0.955 122.180 121.223 0.002 0.000 2.017 305 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 305 L C 2.033 178.899 176.870 -0.007 0.000 1.073 305 L CA 1.535 56.375 54.840 -0.000 0.000 0.745 305 L CB -1.019 41.040 42.059 0.000 0.000 0.894 305 L HN 0.266 nan 8.230 nan 0.000 0.432 306 I N -0.729 119.835 120.570 -0.011 0.000 2.394 306 I HA -0.276 3.892 4.170 -0.003 0.000 0.251 306 I C 2.752 178.858 176.117 -0.017 0.000 1.136 306 I CA 0.781 62.069 61.300 -0.021 0.000 1.425 306 I CB -0.437 37.550 38.000 -0.022 0.000 1.079 306 I HN 0.254 nan 8.210 nan 0.000 0.425 307 R N 1.797 122.294 120.500 -0.004 0.000 2.083 307 R HA -0.177 4.161 4.340 -0.003 0.000 0.237 307 R C 1.296 177.591 176.300 -0.009 0.000 1.137 307 R CA 1.664 57.762 56.100 -0.003 0.000 0.951 307 R CB -0.056 30.249 30.300 0.009 0.000 0.851 307 R HN 0.400 nan 8.270 nan 0.000 0.434 308 E N -0.117 120.079 120.200 -0.006 0.000 2.370 308 E HA 0.013 4.361 4.350 -0.003 0.000 0.194 308 E C -0.172 176.425 176.600 -0.005 0.000 1.057 308 E CA 0.059 56.456 56.400 -0.004 0.000 1.011 308 E CB 0.221 29.921 29.700 -0.000 0.000 1.132 308 E HN 0.389 nan 8.360 nan 0.000 0.450 309 N N 1.396 120.088 118.700 -0.013 0.000 2.946 309 N HA -0.269 4.469 4.740 -0.003 0.000 0.223 309 N C -0.226 175.274 175.510 -0.018 0.000 0.850 309 N CA 1.379 54.420 53.050 -0.016 0.000 1.057 309 N CB -0.924 37.564 38.487 0.001 0.000 1.020 309 N HN 0.112 nan 8.380 nan 0.000 0.616 310 K N 1.189 121.584 120.400 -0.008 0.000 2.165 310 K HA 0.119 4.437 4.320 -0.003 0.000 0.270 310 K C 1.185 177.784 176.600 -0.002 0.000 1.091 310 K CA -0.030 56.258 56.287 0.001 0.000 1.019 310 K CB -0.058 32.446 32.500 0.007 0.000 1.101 310 K HN 0.307 nan 8.250 nan 0.000 0.397 311 L N 2.105 123.325 121.223 -0.006 0.000 2.194 311 L HA -0.115 4.224 4.340 -0.003 0.000 0.197 311 L C 1.950 178.849 176.870 0.048 0.000 1.106 311 L CA 0.119 54.951 54.840 -0.013 0.000 0.785 311 L CB -0.470 41.531 42.059 -0.097 0.000 0.960 311 L HN 0.527 nan 8.230 nan 0.000 0.465 312 Q N -0.052 119.789 119.800 0.068 0.000 2.561 312 Q HA -0.189 4.149 4.340 -0.003 0.000 0.217 312 Q C 1.635 177.698 176.000 0.105 0.000 0.980 312 Q CA 1.070 56.936 55.803 0.104 0.000 0.927 312 Q CB -0.829 27.931 28.738 0.035 0.000 0.980 312 Q HN 0.425 nan 8.270 nan 0.000 0.525 313 Q N 0.057 119.898 119.800 0.068 0.000 2.311 313 Q HA 0.028 4.367 4.340 -0.003 0.000 0.203 313 Q C 1.632 177.665 176.000 0.056 0.000 0.954 313 Q CA 0.919 56.755 55.803 0.055 0.000 0.885 313 Q CB 0.396 29.153 28.738 0.032 0.000 0.963 313 Q HN 0.442 nan 8.270 nan 0.000 0.471 314 V N -0.541 119.409 119.914 0.061 0.000 2.649 314 V HA -0.183 3.935 4.120 -0.003 0.000 0.248 314 V C 1.818 177.945 176.094 0.055 0.000 1.054 314 V CA 1.012 63.337 62.300 0.041 0.000 1.073 314 V CB -0.738 31.097 31.823 0.019 0.000 0.699 314 V HN 0.273 nan 8.190 nan 0.000 0.463 315 Y N 1.424 121.726 120.300 0.003 0.000 2.181 315 Y HA -0.262 4.285 4.550 -0.004 0.000 0.288 315 Y C 2.887 178.790 175.900 0.006 0.000 1.146 315 Y CA 1.991 60.096 58.100 0.008 0.000 1.164 315 Y CB -0.085 38.383 38.460 0.013 0.000 0.982 315 Y HN 0.188 nan 8.280 nan 0.000 0.515 316 S N 0.153 115.975 115.700 0.204 0.000 2.372 316 S HA -0.174 4.294 4.470 -0.003 0.000 0.227 316 S C 0.915 175.546 174.600 0.052 0.000 1.044 316 S CA 0.766 59.036 58.200 0.115 0.000 1.050 316 S CB -0.466 62.780 63.200 0.077 0.000 0.901 316 S HN 0.127 nan 8.310 nan 0.000 0.447 332 Q N 0.486 120.301 119.800 0.025 0.000 2.112 332 Q HA -0.023 4.315 4.340 -0.003 0.000 0.206 332 Q C 0.222 176.236 176.000 0.023 0.000 0.987 332 Q CA 1.877 57.706 55.803 0.043 0.000 0.858 332 Q CB -0.079 28.659 28.738 0.000 0.000 0.905 332 Q HN 0.337 nan 8.270 nan 0.000 0.420 333 T N 0.209 114.708 114.554 -0.092 0.000 3.272 333 T HA 0.158 4.506 4.350 -0.003 0.000 0.250 333 T C 1.096 175.730 174.700 -0.110 0.000 1.082 333 T CA 0.110 62.092 62.100 -0.198 0.000 0.968 333 T CB 0.148 68.691 68.868 -0.542 0.000 1.015 333 T HN 0.171 nan 8.240 nan 0.000 0.563 334 L N -1.306 119.916 121.223 -0.001 0.000 2.467 334 L HA 0.283 4.621 4.340 -0.003 0.000 0.213 334 L C 2.053 179.003 176.870 0.132 0.000 1.053 334 L CA 0.168 55.039 54.840 0.052 0.000 0.847 334 L CB -0.388 41.708 42.059 0.061 0.000 1.075 334 L HN 0.198 nan 8.230 nan 0.000 0.479 335 Y N 1.664 121.993 120.300 0.048 0.000 2.145 335 Y HA -0.279 4.270 4.550 -0.003 0.000 0.286 335 Y C 2.567 178.492 175.900 0.042 0.000 1.145 335 Y CA 1.839 59.989 58.100 0.083 0.000 1.148 335 Y CB 0.077 38.569 38.460 0.053 0.000 0.981 335 Y HN -0.029 nan 8.280 nan 0.000 0.507 336 K N -0.349 119.966 120.400 -0.142 0.000 2.442 336 K HA -0.127 4.192 4.320 -0.003 0.000 0.198 336 K C 1.316 177.814 176.600 -0.171 0.000 1.042 336 K CA 0.999 57.147 56.287 -0.232 0.000 0.958 336 K CB -0.046 32.408 32.500 -0.076 0.000 0.766 336 K HN 0.375 nan 8.250 nan 0.000 0.474 337 L N -0.678 120.488 121.223 -0.094 0.000 2.286 337 L HA 0.020 4.358 4.340 -0.003 0.000 0.203 337 L C 1.974 178.838 176.870 -0.011 0.000 1.068 337 L CA 0.882 55.696 54.840 -0.043 0.000 0.811 337 L CB -0.498 41.559 42.059 -0.005 0.000 0.989 337 L HN 0.179 nan 8.230 nan 0.000 0.467 338 Y N 1.253 121.500 120.300 -0.088 0.000 2.220 338 Y HA -0.234 4.314 4.550 -0.003 0.000 0.291 338 Y C 2.418 178.260 175.900 -0.097 0.000 1.129 338 Y CA 1.789 59.851 58.100 -0.063 0.000 1.161 338 Y CB -0.061 38.389 38.460 -0.016 0.000 0.997 338 Y HN 0.193 nan 8.280 nan 0.000 0.522 339 K N 0.253 120.289 120.400 -0.605 0.000 2.360 339 K HA -0.229 4.089 4.320 -0.003 0.000 0.201 339 K C 1.808 178.161 176.600 -0.411 0.000 1.046 339 K CA 1.960 57.862 56.287 -0.641 0.000 0.940 339 K CB -0.275 31.834 32.500 -0.653 0.000 0.748 339 K HN 0.475 nan 8.250 nan 0.000 0.465 340 Q N 0.220 119.842 119.800 -0.297 0.000 2.392 340 Q HA 0.089 4.427 4.340 -0.003 0.000 0.203 340 Q C -0.133 175.782 176.000 -0.143 0.000 0.917 340 Q CA 0.412 56.103 55.803 -0.186 0.000 0.939 340 Q CB 0.463 29.120 28.738 -0.135 0.000 1.063 340 Q HN 0.623 nan 8.270 nan 0.000 0.516 341 G N 1.104 109.805 108.800 -0.166 0.000 2.368 341 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.290 341 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.290 341 G C 0.012 174.903 174.900 -0.015 0.000 1.098 341 G CA 0.237 45.288 45.100 -0.081 0.000 1.073 341 G HN 0.342 nan 8.290 nan 0.000 0.511 342 L N -0.834 120.398 121.223 0.015 0.000 2.730 342 L HA 0.472 4.810 4.340 -0.003 0.000 0.236 342 L C 1.308 178.213 176.870 0.059 0.000 1.061 342 L CA 0.609 55.465 54.840 0.027 0.000 0.898 342 L CB 0.263 42.327 42.059 0.009 0.000 1.270 342 L HN 0.587 nan 8.230 nan 0.000 0.500 343 I N -2.975 117.657 120.570 0.103 0.000 2.569 343 I HA 0.566 4.734 4.170 -0.003 0.000 0.296 343 I C 0.102 176.304 176.117 0.142 0.000 1.028 343 I CA -0.742 60.620 61.300 0.103 0.000 1.082 343 I CB 1.796 39.846 38.000 0.082 0.000 1.264 343 I HN -0.080 nan 8.210 nan 0.000 0.429 344 T N 1.798 116.389 114.554 0.061 0.000 2.918 344 T HA 0.177 4.525 4.350 -0.003 0.000 0.302 344 T C 0.828 175.428 174.700 -0.168 0.000 1.045 344 T CA -0.602 61.499 62.100 0.002 0.000 1.114 344 T CB 1.442 70.307 68.868 -0.004 0.000 0.965 344 T HN 0.752 nan 8.240 nan 0.000 0.540 345 L N 0.174 121.177 121.223 -0.368 0.000 2.551 345 L HA 0.017 4.356 4.340 -0.003 0.000 0.230 345 L C 2.055 178.769 176.870 -0.260 0.000 1.163 345 L CA 1.627 56.128 54.840 -0.566 0.000 0.826 345 L CB -0.332 41.406 42.059 -0.536 0.000 0.943 345 L HN 0.817 nan 8.230 nan 0.000 0.452 346 E N -1.604 118.505 120.200 -0.152 0.000 2.453 346 E HA -0.015 4.333 4.350 -0.003 0.000 0.211 346 E C 1.451 178.017 176.600 -0.057 0.000 0.897 346 E CA 0.279 56.625 56.400 -0.090 0.000 1.063 346 E CB 0.194 29.854 29.700 -0.067 0.000 1.080 346 E HN 0.373 nan 8.360 nan 0.000 0.512 347 D N 0.231 120.606 120.400 -0.042 0.000 2.213 347 D HA 0.084 4.722 4.640 -0.003 0.000 0.205 347 D C 0.622 176.928 176.300 0.011 0.000 0.961 347 D CA 0.720 54.719 54.000 -0.002 0.000 0.853 347 D CB 0.169 40.980 40.800 0.018 0.000 0.967 347 D HN 0.202 nan 8.370 nan 0.000 0.496 351 A N 0.930 123.824 122.820 0.124 0.000 2.072 351 A HA 0.162 4.481 4.320 -0.003 0.000 0.216 351 A C 1.237 178.872 177.584 0.085 0.000 1.156 351 A CA 0.817 52.925 52.037 0.117 0.000 0.701 351 A CB 0.046 19.100 19.000 0.091 0.000 0.816 351 A HN 0.105 nan 8.150 nan 0.000 0.458 352 S N 0.676 116.417 115.700 0.070 0.000 2.465 352 S HA 0.290 4.758 4.470 -0.003 0.000 0.280 352 S C -1.021 173.619 174.600 0.065 0.000 1.232 352 S CA -1.209 57.028 58.200 0.061 0.000 1.066 352 S CB 0.501 63.730 63.200 0.048 0.000 0.929 352 S HN 0.190 nan 8.310 nan 0.000 0.494 353 P HA -0.130 nan 4.420 nan 0.000 0.216 353 P C -0.177 177.155 177.300 0.052 0.000 1.167 353 P CA 1.332 64.474 63.100 0.070 0.000 0.933 353 P CB 0.067 31.825 31.700 0.096 0.000 0.793 354 D N -2.612 117.821 120.400 0.056 0.000 2.441 354 D HA 0.179 4.817 4.640 -0.003 0.000 0.231 354 D C -1.832 174.485 176.300 0.028 0.000 1.073 354 D CA -2.344 51.675 54.000 0.031 0.000 0.850 354 D CB 0.741 41.552 40.800 0.018 0.000 1.062 354 D HN -0.096 nan 8.370 nan 0.000 0.524 355 P HA -0.149 nan 4.420 nan 0.000 0.217 355 P C 1.172 178.475 177.300 0.006 0.000 1.148 355 P CA 0.987 64.093 63.100 0.009 0.000 0.828 355 P CB 0.395 32.096 31.700 0.002 0.000 0.783 356 K N -0.160 120.242 120.400 0.003 0.000 2.032 356 K HA -0.195 4.124 4.320 -0.003 0.000 0.209 356 K C 1.926 178.527 176.600 0.002 0.000 1.048 356 K CA 1.381 57.667 56.287 -0.001 0.000 0.927 356 K CB -0.289 32.206 32.500 -0.008 0.000 0.712 356 K HN 0.166 nan 8.250 nan 0.000 0.441 357 E N 0.068 120.277 120.200 0.015 0.000 2.512 357 E HA -0.046 4.302 4.350 -0.003 0.000 0.195 357 E C -0.065 176.536 176.600 0.001 0.000 1.083 357 E CA -0.018 56.394 56.400 0.020 0.000 0.873 357 E CB 0.321 30.058 29.700 0.062 0.000 0.897 357 E HN -0.008 nan 8.360 nan 0.000 0.514 358 L N -0.979 120.245 121.223 0.001 0.000 2.307 358 L HA 0.169 4.507 4.340 -0.003 0.000 0.252 358 L C 0.737 177.604 176.870 -0.004 0.000 1.191 358 L CA 0.279 55.115 54.840 -0.005 0.000 1.206 358 L CB 1.014 43.094 42.059 0.035 0.000 1.687 358 L HN 0.108 nan 8.230 nan 0.000 0.520 359 E N 0.022 120.233 120.200 0.019 0.000 5.016 359 E HA -0.376 3.972 4.350 -0.003 0.000 0.207 359 E C 0.606 177.214 176.600 0.014 0.000 0.988 359 E CA 1.679 58.093 56.400 0.024 0.000 1.638 359 E CB -0.944 28.759 29.700 0.005 0.000 1.784 359 E HN 0.540 nan 8.360 nan 0.000 0.368 360 R N 0.000 120.492 120.500 -0.013 0.000 2.786 360 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 360 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 360 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535