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 3f9f_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFRKMAFPSG KVEGCMVQVT CGTTTLNGLW LDDTVYCPRH VICTAEDMLN DATA SEQUENCE PNYEDLLIRK SNHSFLVQAG NVQLRVIGHS MQNCLLRLKV DTSNPKTPKY DATA SEQUENCE KFVRIQPGQT FSVLACYNGS PSGVYQCAMR PNHTIKGSAL NGSCGSVGFN DATA SEQUENCE IDYDCVSFCY MHHMELPTGV HAGTDLEGKF YGPFVDRQTA QAAGTDTTIT DATA SEQUENCE LNVLAWLYAA VINGDRWFLN RFTTTLNDFN LVAMKYNYEP LTQDHVDILG DATA SEQUENCE PLSAQTGIAV LDMCAALKEL LQNGMNGRTI LGSTILEDEF TPFDVVRQC 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.881 3.960 -0.132 0.000 0.244 2 G C 0.000 174.791 174.900 -0.182 0.000 0.946 2 G CA 0.000 44.995 45.100 -0.175 0.000 0.502 3 F N 1.087 120.970 119.950 -0.111 0.000 2.016 3 F HA 0.426 4.874 4.527 -0.133 0.000 0.290 3 F C 1.497 177.373 175.800 0.127 0.000 1.166 3 F CA 0.977 58.981 58.000 0.006 0.000 1.156 3 F CB 0.108 39.122 39.000 0.022 0.000 0.995 3 F HN 0.242 nan 8.300 nan 0.000 0.477 4 R N 1.506 122.394 120.500 0.646 0.000 2.491 4 R HA 0.080 4.341 4.340 -0.132 0.000 0.283 4 R C -0.600 175.992 176.300 0.487 0.000 1.072 4 R CA -0.011 56.409 56.100 0.533 0.000 1.048 4 R CB 0.654 31.132 30.300 0.297 0.000 0.983 4 R HN 0.099 nan 8.270 nan 0.000 0.450 5 K N 5.137 125.784 120.400 0.413 0.000 2.187 5 K HA 0.126 4.367 4.320 -0.132 0.000 0.242 5 K C -0.405 176.203 176.600 0.013 0.000 1.179 5 K CA 0.030 56.414 56.287 0.162 0.000 1.097 5 K CB 0.176 32.595 32.500 -0.135 0.000 1.634 5 K HN 0.503 nan 8.250 nan 0.000 0.335 6 M N 2.495 122.117 119.600 0.037 0.000 2.238 6 M HA 0.166 4.567 4.480 -0.132 0.000 0.347 6 M C 0.381 176.575 176.300 -0.175 0.000 1.173 6 M CA -0.242 55.029 55.300 -0.048 0.000 1.147 6 M CB 1.223 33.794 32.600 -0.047 0.000 1.547 6 M HN 0.478 nan 8.290 nan 0.000 0.455 7 A N 2.830 125.569 122.820 -0.135 0.000 2.271 7 A HA 0.694 4.934 4.320 -0.132 0.000 0.288 7 A C -0.651 176.832 177.584 -0.168 0.000 1.094 7 A CA -0.569 51.370 52.037 -0.164 0.000 0.828 7 A CB 0.363 19.328 19.000 -0.059 0.000 1.091 7 A HN 0.666 nan 8.150 nan 0.000 0.493 8 F N 0.404 120.324 119.950 -0.051 0.000 2.450 8 F HA 0.349 4.797 4.527 -0.132 0.000 0.339 8 F C -1.642 174.242 175.800 0.140 0.000 1.146 8 F CA -1.335 56.698 58.000 0.054 0.000 1.267 8 F CB 0.088 39.141 39.000 0.088 0.000 1.178 8 F HN 0.294 nan 8.300 nan 0.000 0.585 9 P HA 0.000 nan 4.420 nan 0.000 0.263 9 P C 0.102 177.578 177.300 0.294 0.000 1.195 9 P CA 0.271 63.518 63.100 0.244 0.000 0.762 9 P CB 0.537 32.347 31.700 0.183 0.000 0.799 10 S N 1.359 117.206 115.700 0.244 0.000 2.575 10 S HA 0.057 4.447 4.470 -0.132 0.000 0.215 10 S C 2.032 176.669 174.600 0.063 0.000 0.966 10 S CA 0.332 58.666 58.200 0.223 0.000 0.911 10 S CB -0.715 62.637 63.200 0.253 0.000 0.780 10 S HN 0.473 nan 8.310 nan 0.000 0.514 11 G N 2.774 111.612 108.800 0.065 0.000 2.476 11 G HA2 -0.247 3.634 3.960 -0.132 0.000 0.218 11 G HA3 -0.247 3.634 3.960 -0.132 0.000 0.218 11 G C 1.471 176.366 174.900 -0.010 0.000 1.164 11 G CA 0.876 45.995 45.100 0.032 0.000 0.768 11 G HN 0.574 nan 8.290 nan 0.000 0.560 12 K N -0.296 120.081 120.400 -0.039 0.000 2.283 12 K HA 0.066 4.306 4.320 -0.132 0.000 0.202 12 K C 2.386 178.925 176.600 -0.101 0.000 1.048 12 K CA 0.689 56.936 56.287 -0.067 0.000 0.948 12 K CB 0.063 32.515 32.500 -0.079 0.000 0.742 12 K HN 0.290 nan 8.250 nan 0.000 0.458 13 V N 0.874 120.677 119.914 -0.185 0.000 2.825 13 V HA -0.093 3.947 4.120 -0.132 0.000 0.246 13 V C 1.732 177.793 176.094 -0.056 0.000 1.068 13 V CA 1.113 63.300 62.300 -0.188 0.000 1.088 13 V CB -0.135 31.340 31.823 -0.580 0.000 0.733 13 V HN 0.243 nan 8.190 nan 0.000 0.468 14 E N 1.109 121.292 120.200 -0.029 0.000 2.058 14 E HA -0.193 4.078 4.350 -0.132 0.000 0.194 14 E C 2.199 178.817 176.600 0.030 0.000 0.997 14 E CA 1.428 57.841 56.400 0.022 0.000 0.801 14 E CB -0.434 29.288 29.700 0.037 0.000 0.746 14 E HN 0.618 nan 8.360 nan 0.000 0.450 15 G N -0.302 108.505 108.800 0.011 0.000 2.708 15 G HA2 -0.185 3.695 3.960 -0.132 0.000 0.210 15 G HA3 -0.185 3.695 3.960 -0.132 0.000 0.210 15 G C 1.120 176.024 174.900 0.006 0.000 1.141 15 G CA 0.436 45.542 45.100 0.010 0.000 0.788 15 G HN 0.287 nan 8.290 nan 0.000 0.531 16 C N 0.254 119.564 119.300 0.016 0.000 3.038 16 C HA 0.437 4.818 4.460 -0.132 0.000 0.279 16 C C 0.569 175.617 174.990 0.096 0.000 1.276 16 C CA -0.769 58.263 59.018 0.023 0.000 1.697 16 C CB -0.621 27.105 27.740 -0.024 0.000 2.032 16 C HN 0.245 nan 8.230 nan 0.000 0.636 17 M N 2.382 122.036 119.600 0.090 0.000 2.146 17 M HA 0.456 4.857 4.480 -0.132 0.000 0.357 17 M C -0.138 176.217 176.300 0.091 0.000 1.261 17 M CA 0.102 55.449 55.300 0.078 0.000 1.106 17 M CB 0.628 33.266 32.600 0.063 0.000 1.612 17 M HN 0.190 nan 8.290 nan 0.000 0.470 18 V N 2.144 122.090 119.914 0.053 0.000 3.102 18 V HA 0.752 4.792 4.120 -0.132 0.000 0.312 18 V C -0.849 175.220 176.094 -0.040 0.000 1.135 18 V CA -1.072 61.230 62.300 0.002 0.000 1.022 18 V CB 1.982 33.775 31.823 -0.051 0.000 1.056 18 V HN 0.885 nan 8.190 nan 0.000 0.436 19 Q N 1.123 120.882 119.800 -0.067 0.000 2.282 19 Q HA 0.825 5.086 4.340 -0.132 0.000 0.260 19 Q C -1.534 174.411 176.000 -0.092 0.000 0.964 19 Q CA -0.804 54.949 55.803 -0.084 0.000 0.880 19 Q CB 2.175 30.855 28.738 -0.096 0.000 1.286 19 Q HN 0.633 nan 8.270 nan 0.000 0.445 20 V N 2.511 122.374 119.914 -0.085 0.000 2.487 20 V HA 0.473 4.514 4.120 -0.132 0.000 0.298 20 V C -0.512 175.559 176.094 -0.039 0.000 1.028 20 V CA -0.551 61.710 62.300 -0.065 0.000 0.860 20 V CB 1.931 33.708 31.823 -0.076 0.000 0.991 20 V HN 0.953 nan 8.190 nan 0.000 0.427 21 T N 3.488 118.033 114.554 -0.015 0.000 2.812 21 T HA 0.420 4.691 4.350 -0.132 0.000 0.282 21 T C -0.828 173.875 174.700 0.006 0.000 0.990 21 T CA -0.306 61.785 62.100 -0.014 0.000 0.960 21 T CB 1.258 70.105 68.868 -0.035 0.000 0.948 21 T HN 0.780 nan 8.240 nan 0.000 0.438 22 C N 3.820 123.120 119.300 -0.001 0.000 2.397 22 C HA 0.764 5.144 4.460 -0.132 0.000 0.325 22 C C 1.378 176.331 174.990 -0.062 0.000 1.201 22 C CA 0.896 59.879 59.018 -0.059 0.000 1.377 22 C CB -0.790 26.942 27.740 -0.013 0.000 2.038 22 C HN 1.238 nan 8.230 nan 0.000 0.457 23 G N 4.869 113.614 108.800 -0.093 0.000 2.629 23 G HA2 -0.348 3.533 3.960 -0.132 0.000 0.313 23 G HA3 -0.348 3.533 3.960 -0.132 0.000 0.313 23 G C 1.111 175.989 174.900 -0.038 0.000 1.217 23 G CA 1.056 46.117 45.100 -0.065 0.000 0.994 23 G HN 1.278 nan 8.290 nan 0.000 0.549 24 T N 0.982 115.524 114.554 -0.020 0.000 3.081 24 T HA 0.385 4.656 4.350 -0.132 0.000 0.250 24 T C 0.956 175.658 174.700 0.003 0.000 1.100 24 T CA 1.746 63.842 62.100 -0.007 0.000 1.038 24 T CB -0.387 68.481 68.868 -0.001 0.000 0.962 24 T HN 0.694 nan 8.240 nan 0.000 0.516 25 T N 2.145 116.704 114.554 0.007 0.000 2.799 25 T HA 0.521 4.791 4.350 -0.132 0.000 0.286 25 T C -0.487 174.212 174.700 -0.002 0.000 0.973 25 T CA -0.367 61.745 62.100 0.021 0.000 1.035 25 T CB 1.542 70.440 68.868 0.050 0.000 0.932 25 T HN 0.038 nan 8.240 nan 0.000 0.469 26 T N 4.401 118.947 114.554 -0.013 0.000 2.848 26 T HA 0.690 4.961 4.350 -0.132 0.000 0.285 26 T C -0.788 173.878 174.700 -0.057 0.000 0.995 26 T CA -0.729 61.343 62.100 -0.047 0.000 0.970 26 T CB 0.861 69.683 68.868 -0.078 0.000 0.976 26 T HN 0.515 nan 8.240 nan 0.000 0.441 27 L N 0.708 121.887 121.223 -0.073 0.000 2.503 27 L HA 0.742 5.002 4.340 -0.132 0.000 0.248 27 L C -0.805 176.013 176.870 -0.085 0.000 1.126 27 L CA -1.196 53.599 54.840 -0.075 0.000 0.929 27 L CB 0.658 42.668 42.059 -0.082 0.000 1.544 27 L HN 0.267 nan 8.230 nan 0.000 0.404 28 N N -0.169 118.490 118.700 -0.069 0.000 2.524 28 N HA 0.688 5.349 4.740 -0.132 0.000 0.283 28 N C -0.404 175.061 175.510 -0.074 0.000 1.142 28 N CA 0.201 53.219 53.050 -0.054 0.000 0.984 28 N CB 1.729 40.211 38.487 -0.010 0.000 1.155 28 N HN 1.011 nan 8.380 nan 0.000 0.467 29 G N 0.120 108.885 108.800 -0.058 0.000 2.619 29 G HA2 0.537 4.418 3.960 -0.132 0.000 0.296 29 G HA3 0.537 4.418 3.960 -0.132 0.000 0.296 29 G C -1.340 173.548 174.900 -0.021 0.000 1.334 29 G CA -0.530 44.533 45.100 -0.063 0.000 0.934 29 G HN 0.400 nan 8.290 nan 0.000 0.476 30 L N 1.379 122.599 121.223 -0.004 0.000 2.294 30 L HA 0.423 4.684 4.340 -0.132 0.000 0.283 30 L C -1.216 175.739 176.870 0.143 0.000 1.015 30 L CA -0.910 53.932 54.840 0.003 0.000 0.831 30 L CB 1.203 43.174 42.059 -0.147 0.000 1.217 30 L HN 0.643 nan 8.230 nan 0.000 0.420 31 W N 7.994 129.236 121.300 -0.097 0.000 2.311 31 W HA 0.524 5.118 4.660 -0.111 0.000 0.317 31 W C -1.668 174.792 176.519 -0.098 0.000 1.065 31 W CA -0.973 56.317 57.345 -0.092 0.000 1.364 31 W CB 0.492 29.903 29.460 -0.081 0.000 1.233 31 W HN 0.254 nan 8.180 nan 0.000 0.409 32 L N 7.796 129.035 121.223 0.026 0.000 2.385 32 L HA 0.288 4.549 4.340 -0.132 0.000 0.273 32 L C 0.608 177.437 176.870 -0.067 0.000 0.990 32 L CA -0.851 53.873 54.840 -0.193 0.000 0.821 32 L CB 1.900 43.719 42.059 -0.401 0.000 1.279 32 L HN 0.411 nan 8.230 nan 0.000 0.412 33 D N 1.726 122.052 120.400 -0.124 0.000 3.740 33 D HA -0.289 4.271 4.640 -0.132 0.000 0.147 33 D C 0.381 176.697 176.300 0.026 0.000 0.885 33 D CA 2.181 56.160 54.000 -0.035 0.000 1.051 33 D CB -0.319 40.530 40.800 0.081 0.000 0.480 33 D HN 0.944 nan 8.370 nan 0.000 0.469 34 D N 0.464 120.934 120.400 0.118 0.000 2.462 34 D HA 0.136 4.697 4.640 -0.132 0.000 0.221 34 D C -0.303 176.077 176.300 0.132 0.000 1.173 34 D CA 0.078 54.200 54.000 0.202 0.000 0.831 34 D CB 0.029 40.899 40.800 0.117 0.000 1.001 34 D HN 0.138 nan 8.370 nan 0.000 0.499 35 T N -0.071 114.535 114.554 0.086 0.000 2.856 35 T HA 0.494 4.764 4.350 -0.132 0.000 0.283 35 T C -0.327 174.259 174.700 -0.190 0.000 1.008 35 T CA -0.615 61.390 62.100 -0.158 0.000 0.997 35 T CB 2.579 71.233 68.868 -0.356 0.000 0.992 35 T HN -0.145 nan 8.240 nan 0.000 0.454 36 V N 3.526 123.240 119.914 -0.333 0.000 2.384 36 V HA 0.407 4.448 4.120 -0.132 0.000 0.287 36 V C -1.201 174.635 176.094 -0.430 0.000 1.020 36 V CA -0.887 61.245 62.300 -0.280 0.000 0.850 36 V CB 0.599 32.267 31.823 -0.257 0.000 0.987 36 V HN 0.804 nan 8.190 nan 0.000 0.436 37 Y N 4.045 124.275 120.300 -0.117 0.000 2.328 37 Y HA 0.667 5.133 4.550 -0.141 0.000 0.337 37 Y C 0.493 176.275 175.900 -0.198 0.000 1.008 37 Y CA -0.601 57.397 58.100 -0.169 0.000 1.129 37 Y CB 1.605 39.937 38.460 -0.214 0.000 1.185 37 Y HN 0.861 nan 8.280 nan 0.000 0.476 38 C N 1.894 121.144 119.300 -0.083 0.000 3.318 38 C HA 0.709 5.090 4.460 -0.132 0.000 0.322 38 C C -3.072 171.772 174.990 -0.244 0.000 1.398 38 C CA -2.887 56.026 59.018 -0.174 0.000 1.339 38 C CB 1.817 29.452 27.740 -0.176 0.000 1.668 38 C HN 0.513 nan 8.230 nan 0.000 0.462 39 P HA 0.244 nan 4.420 nan 0.000 0.267 39 P C 0.754 177.874 177.300 -0.301 0.000 1.205 39 P CA 0.028 62.807 63.100 -0.535 0.000 0.765 39 P CB 0.456 31.613 31.700 -0.904 0.000 0.828 40 R N 4.232 124.663 120.500 -0.116 0.000 2.193 40 R HA -0.182 4.078 4.340 -0.132 0.000 0.229 40 R C 1.605 177.978 176.300 0.121 0.000 1.110 40 R CA 1.381 57.452 56.100 -0.049 0.000 0.988 40 R CB -1.035 29.183 30.300 -0.137 0.000 0.871 40 R HN 0.616 nan 8.270 nan 0.000 0.458 41 H N 0.361 119.549 119.070 0.197 0.000 2.568 41 H HA 0.033 4.528 4.556 -0.102 0.000 0.275 41 H C 1.525 176.968 175.328 0.193 0.000 1.028 41 H CA 0.701 56.954 56.048 0.340 0.000 1.173 41 H CB 0.053 30.022 29.762 0.346 0.000 1.335 41 H HN 0.167 nan 8.280 nan 0.000 0.614 42 V N 2.335 122.217 119.914 -0.054 0.000 2.759 42 V HA -0.187 3.854 4.120 -0.132 0.000 0.256 42 V C 2.332 178.493 176.094 0.111 0.000 1.080 42 V CA 1.420 63.721 62.300 0.002 0.000 1.101 42 V CB -0.642 31.156 31.823 -0.042 0.000 0.698 42 V HN 0.646 nan 8.190 nan 0.000 0.477 43 I N -2.175 118.502 120.570 0.178 0.000 3.564 43 I HA 0.134 4.224 4.170 -0.132 0.000 0.294 43 I C 0.665 176.848 176.117 0.109 0.000 1.289 43 I CA -0.096 61.300 61.300 0.160 0.000 1.325 43 I CB -0.838 37.298 38.000 0.226 0.000 1.039 43 I HN 0.185 nan 8.210 nan 0.000 0.474 44 C N 1.959 121.344 119.300 0.142 0.000 2.391 44 C HA 0.610 4.990 4.460 -0.132 0.000 0.339 44 C C 1.149 176.184 174.990 0.075 0.000 1.205 44 C CA -0.284 58.788 59.018 0.091 0.000 1.937 44 C CB 1.320 29.133 27.740 0.122 0.000 2.341 44 C HN 0.585 nan 8.230 nan 0.000 0.516 45 T N -0.285 114.289 114.554 0.033 0.000 2.897 45 T HA 0.539 4.809 4.350 -0.132 0.000 0.278 45 T C 1.173 175.889 174.700 0.026 0.000 0.981 45 T CA 0.085 62.202 62.100 0.028 0.000 0.973 45 T CB 1.056 69.928 68.868 0.008 0.000 1.092 45 T HN 0.792 nan 8.240 nan 0.000 0.543 46 A N 0.027 122.861 122.820 0.023 0.000 1.892 46 A HA -0.161 4.080 4.320 -0.132 0.000 0.218 46 A C 2.261 179.847 177.584 0.004 0.000 1.188 46 A CA 2.285 54.332 52.037 0.017 0.000 0.631 46 A CB -1.333 17.676 19.000 0.015 0.000 0.822 46 A HN 1.037 nan 8.150 nan 0.000 0.447 47 E N -0.578 119.621 120.200 -0.002 0.000 2.150 47 E HA -0.202 4.068 4.350 -0.132 0.000 0.193 47 E C 1.205 177.792 176.600 -0.022 0.000 0.985 47 E CA 1.106 57.500 56.400 -0.011 0.000 0.814 47 E CB -0.107 29.587 29.700 -0.011 0.000 0.752 47 E HN 0.541 nan 8.360 nan 0.000 0.466 48 D N 0.273 120.657 120.400 -0.027 0.000 2.144 48 D HA -0.166 4.394 4.640 -0.132 0.000 0.199 48 D C 1.732 177.992 176.300 -0.067 0.000 0.984 48 D CA 0.911 54.877 54.000 -0.056 0.000 0.834 48 D CB -0.103 40.661 40.800 -0.061 0.000 0.955 48 D HN 0.264 nan 8.370 nan 0.000 0.465 49 M N 0.148 119.730 119.600 -0.031 0.000 2.358 49 M HA -0.030 4.370 4.480 -0.132 0.000 0.264 49 M C 2.104 178.393 176.300 -0.019 0.000 1.064 49 M CA 0.601 55.890 55.300 -0.019 0.000 1.093 49 M CB -0.721 31.878 32.600 -0.002 0.000 1.401 49 M HN 0.081 nan 8.290 nan 0.000 0.440 50 L N -0.764 120.446 121.223 -0.021 0.000 2.093 50 L HA -0.125 4.135 4.340 -0.132 0.000 0.208 50 L C 1.365 178.223 176.870 -0.019 0.000 1.085 50 L CA 1.078 55.908 54.840 -0.016 0.000 0.755 50 L CB -0.418 41.632 42.059 -0.014 0.000 0.904 50 L HN 0.426 nan 8.230 nan 0.000 0.435 51 N N -0.130 118.549 118.700 -0.036 0.000 2.700 51 N HA 0.169 4.830 4.740 -0.132 0.000 0.242 51 N C -2.708 172.752 175.510 -0.084 0.000 1.541 51 N CA -0.985 52.041 53.050 -0.040 0.000 0.764 51 N CB 1.131 39.602 38.487 -0.028 0.000 1.319 51 N HN -0.095 nan 8.380 nan 0.000 0.518 52 P HA 0.130 nan 4.420 nan 0.000 0.276 52 P C -1.023 176.085 177.300 -0.320 0.000 1.235 52 P CA -0.193 62.706 63.100 -0.335 0.000 0.772 52 P CB 0.846 32.166 31.700 -0.633 0.000 0.871 53 N N 2.745 121.297 118.700 -0.248 0.000 2.801 53 N HA 0.087 4.748 4.740 -0.132 0.000 0.235 53 N C 0.595 176.051 175.510 -0.090 0.000 1.069 53 N CA -0.442 52.543 53.050 -0.108 0.000 0.946 53 N CB -0.281 38.180 38.487 -0.043 0.000 1.212 53 N HN 0.242 nan 8.380 nan 0.000 0.509 54 Y N 1.121 121.457 120.300 0.061 0.000 2.207 54 Y HA -0.196 4.273 4.550 -0.134 0.000 0.287 54 Y C 1.991 177.932 175.900 0.069 0.000 1.156 54 Y CA 1.213 59.358 58.100 0.074 0.000 1.182 54 Y CB 0.288 38.800 38.460 0.087 0.000 0.979 54 Y HN 0.456 nan 8.280 nan 0.000 0.521 55 E N 0.147 120.466 120.200 0.198 0.000 2.038 55 E HA -0.264 4.007 4.350 -0.132 0.000 0.195 55 E C 1.743 178.402 176.600 0.100 0.000 1.000 55 E CA 1.499 57.978 56.400 0.132 0.000 0.803 55 E CB -0.754 29.004 29.700 0.097 0.000 0.750 55 E HN 0.582 nan 8.360 nan 0.000 0.448 56 D N 0.882 121.323 120.400 0.069 0.000 2.117 56 D HA -0.103 4.457 4.640 -0.132 0.000 0.198 56 D C 2.231 178.556 176.300 0.041 0.000 0.982 56 D CA 0.541 54.568 54.000 0.044 0.000 0.828 56 D CB 0.082 40.894 40.800 0.020 0.000 0.967 56 D HN 0.130 nan 8.370 nan 0.000 0.464 57 L N 0.316 121.561 121.223 0.037 0.000 2.141 57 L HA -0.153 4.108 4.340 -0.132 0.000 0.209 57 L C 2.562 179.474 176.870 0.070 0.000 1.094 57 L CA 0.388 55.247 54.840 0.032 0.000 0.763 57 L CB -0.186 41.874 42.059 0.001 0.000 0.908 57 L HN 0.136 nan 8.230 nan 0.000 0.437 58 L N -0.714 120.582 121.223 0.122 0.000 2.209 58 L HA -0.049 4.212 4.340 -0.132 0.000 0.207 58 L C 2.118 179.077 176.870 0.148 0.000 1.094 58 L CA 1.148 56.087 54.840 0.164 0.000 0.790 58 L CB -0.154 42.037 42.059 0.219 0.000 0.932 58 L HN 0.047 nan 8.230 nan 0.000 0.447 59 I N 0.469 121.109 120.570 0.118 0.000 2.454 59 I HA -0.228 3.863 4.170 -0.132 0.000 0.254 59 I C 2.114 178.283 176.117 0.087 0.000 1.156 59 I CA 1.292 62.657 61.300 0.108 0.000 1.433 59 I CB -0.271 37.774 38.000 0.076 0.000 1.082 59 I HN 0.376 nan 8.210 nan 0.000 0.432 60 R N 0.147 120.679 120.500 0.054 0.000 2.609 60 R HA 0.246 4.507 4.340 -0.132 0.000 0.326 60 R C -0.291 176.003 176.300 -0.010 0.000 1.090 60 R CA -0.258 55.858 56.100 0.026 0.000 1.072 60 R CB -0.252 30.054 30.300 0.009 0.000 1.330 60 R HN 0.101 nan 8.270 nan 0.000 0.572 61 K N 1.870 122.261 120.400 -0.014 0.000 2.235 61 K HA 0.201 4.442 4.320 -0.132 0.000 0.266 61 K C -0.167 176.353 176.600 -0.134 0.000 0.980 61 K CA -0.400 55.800 56.287 -0.146 0.000 0.849 61 K CB 2.077 34.441 32.500 -0.228 0.000 1.098 61 K HN 0.252 nan 8.250 nan 0.000 0.445 62 S N 1.510 117.124 115.700 -0.142 0.000 2.707 62 S HA 0.189 4.580 4.470 -0.132 0.000 0.276 62 S C 0.943 175.467 174.600 -0.126 0.000 1.179 62 S CA -0.685 57.500 58.200 -0.025 0.000 0.992 62 S CB 0.780 64.043 63.200 0.104 0.000 1.030 62 S HN 0.477 nan 8.310 nan 0.000 0.554 63 N N 1.015 119.683 118.700 -0.052 0.000 2.289 63 N HA -0.114 4.547 4.740 -0.132 0.000 0.184 63 N C 1.436 176.853 175.510 -0.154 0.000 1.016 63 N CA 1.248 54.273 53.050 -0.041 0.000 0.872 63 N CB -0.652 37.754 38.487 -0.135 0.000 0.973 63 N HN 0.667 nan 8.380 nan 0.000 0.433 64 H N -0.368 118.698 119.070 -0.008 0.000 2.529 64 H HA 0.174 4.652 4.556 -0.129 0.000 0.277 64 H C 1.555 176.791 175.328 -0.153 0.000 0.999 64 H CA 0.420 56.434 56.048 -0.055 0.000 1.256 64 H CB 0.065 29.795 29.762 -0.053 0.000 1.402 64 H HN 0.126 nan 8.280 nan 0.000 0.566 65 S N 0.501 116.055 115.700 -0.245 0.000 2.447 65 S HA -0.039 4.352 4.470 -0.132 0.000 0.233 65 S C 0.225 174.441 174.600 -0.639 0.000 1.006 65 S CA 0.581 58.470 58.200 -0.519 0.000 0.957 65 S CB -0.194 62.519 63.200 -0.811 0.000 0.773 65 S HN 0.136 nan 8.310 nan 0.000 0.507 66 F N 1.480 121.366 119.950 -0.106 0.000 2.388 66 F HA 0.484 4.933 4.527 -0.129 0.000 0.358 66 F C -0.469 175.272 175.800 -0.099 0.000 1.122 66 F CA -1.177 56.756 58.000 -0.112 0.000 1.056 66 F CB 0.603 39.520 39.000 -0.140 0.000 1.155 66 F HN -0.148 nan 8.300 nan 0.000 0.461 67 L N 4.828 126.080 121.223 0.048 0.000 2.257 67 L HA 0.527 4.787 4.340 -0.132 0.000 0.290 67 L C -0.374 176.476 176.870 -0.033 0.000 1.044 67 L CA -0.583 54.253 54.840 -0.006 0.000 0.810 67 L CB 1.275 43.318 42.059 -0.027 0.000 1.193 67 L HN 0.327 nan 8.230 nan 0.000 0.425 68 V N 4.307 124.175 119.914 -0.077 0.000 2.409 68 V HA 0.564 4.605 4.120 -0.132 0.000 0.291 68 V C -0.249 175.745 176.094 -0.167 0.000 1.020 68 V CA -0.717 61.498 62.300 -0.142 0.000 0.848 68 V CB 1.612 33.303 31.823 -0.220 0.000 0.990 68 V HN 0.832 nan 8.190 nan 0.000 0.430 69 Q N 3.885 123.597 119.800 -0.146 0.000 2.337 69 Q HA 0.850 5.111 4.340 -0.132 0.000 0.270 69 Q C -0.914 175.015 176.000 -0.119 0.000 1.043 69 Q CA -0.834 54.889 55.803 -0.135 0.000 0.794 69 Q CB 2.443 31.131 28.738 -0.082 0.000 1.281 69 Q HN 0.745 nan 8.270 nan 0.000 0.446 70 A N 2.671 125.418 122.820 -0.121 0.000 2.280 70 A HA 0.692 4.932 4.320 -0.132 0.000 0.320 70 A C 1.020 178.624 177.584 0.033 0.000 1.366 70 A CA 0.360 52.391 52.037 -0.011 0.000 0.938 70 A CB -0.132 18.904 19.000 0.060 0.000 1.157 70 A HN 1.411 nan 8.150 nan 0.000 0.536 71 G N 2.869 111.690 108.800 0.035 0.000 2.620 71 G HA2 -0.371 3.509 3.960 -0.132 0.000 0.315 71 G HA3 -0.371 3.509 3.960 -0.132 0.000 0.315 71 G C 0.809 175.717 174.900 0.012 0.000 1.179 71 G CA 0.752 45.871 45.100 0.033 0.000 0.971 71 G HN 0.697 nan 8.290 nan 0.000 0.544 72 N N 0.299 119.008 118.700 0.015 0.000 2.250 72 N HA 0.202 4.863 4.740 -0.132 0.000 0.190 72 N C 0.637 176.144 175.510 -0.004 0.000 1.116 72 N CA 0.746 53.799 53.050 0.004 0.000 0.881 72 N CB 0.809 39.303 38.487 0.011 0.000 1.006 72 N HN 0.425 nan 8.380 nan 0.000 0.491 73 V N 2.316 122.230 119.914 -0.000 0.000 2.446 73 V HA 0.045 4.086 4.120 -0.132 0.000 0.276 73 V C 0.569 176.628 176.094 -0.059 0.000 1.030 73 V CA -0.266 62.026 62.300 -0.013 0.000 1.033 73 V CB 0.654 32.486 31.823 0.015 0.000 0.993 73 V HN 0.125 nan 8.190 nan 0.000 0.477 74 Q N 4.952 124.717 119.800 -0.058 0.000 2.295 74 Q HA 0.429 4.690 4.340 -0.132 0.000 0.259 74 Q C -0.871 175.061 176.000 -0.114 0.000 0.976 74 Q CA -0.014 55.739 55.803 -0.083 0.000 0.923 74 Q CB 0.859 29.566 28.738 -0.053 0.000 1.185 74 Q HN 0.723 nan 8.270 nan 0.000 0.410 75 L N 4.170 125.280 121.223 -0.189 0.000 2.292 75 L HA 0.456 4.717 4.340 -0.132 0.000 0.284 75 L C 0.295 177.066 176.870 -0.165 0.000 1.065 75 L CA -0.598 54.098 54.840 -0.240 0.000 0.806 75 L CB 1.099 42.869 42.059 -0.482 0.000 1.175 75 L HN 0.580 nan 8.230 nan 0.000 0.431 76 R N 3.066 123.498 120.500 -0.113 0.000 2.296 76 R HA 0.260 4.521 4.340 -0.132 0.000 0.323 76 R C -0.638 175.609 176.300 -0.088 0.000 1.067 76 R CA -0.385 55.672 56.100 -0.071 0.000 0.946 76 R CB 1.076 31.355 30.300 -0.033 0.000 0.991 76 R HN 0.484 nan 8.270 nan 0.000 0.448 77 V N 7.547 127.411 119.914 -0.083 0.000 2.455 77 V HA 0.209 4.250 4.120 -0.132 0.000 0.273 77 V C 0.399 176.454 176.094 -0.065 0.000 1.045 77 V CA -0.165 62.086 62.300 -0.082 0.000 0.976 77 V CB 0.730 32.518 31.823 -0.058 0.000 0.993 77 V HN 0.865 nan 8.190 nan 0.000 0.475 78 I N 4.730 125.266 120.570 -0.056 0.000 3.947 78 I HA 0.863 4.954 4.170 -0.132 0.000 0.327 78 I C 0.450 176.546 176.117 -0.036 0.000 1.519 78 I CA 0.232 61.506 61.300 -0.043 0.000 1.122 78 I CB 0.295 38.275 38.000 -0.033 0.000 1.146 78 I HN 0.756 nan 8.210 nan 0.000 0.442 79 G N 0.725 109.510 108.800 -0.026 0.000 2.556 79 G HA2 0.562 4.442 3.960 -0.132 0.000 0.294 79 G HA3 0.562 4.442 3.960 -0.132 0.000 0.294 79 G C -1.910 172.973 174.900 -0.028 0.000 1.516 79 G CA -0.615 44.450 45.100 -0.058 0.000 0.824 79 G HN 0.542 nan 8.290 nan 0.000 0.535 80 H N -1.495 117.502 119.070 -0.121 0.000 3.086 80 H HA 0.833 5.308 4.556 -0.135 0.000 0.353 80 H C -0.734 174.523 175.328 -0.118 0.000 1.134 80 H CA -0.367 55.567 56.048 -0.191 0.000 1.248 80 H CB 1.532 31.142 29.762 -0.254 0.000 1.878 80 H HN 1.255 nan 8.280 nan 0.000 0.527 81 S N 2.811 118.468 115.700 -0.072 0.000 2.688 81 S HA 0.584 4.974 4.470 -0.132 0.000 0.275 81 S C -0.956 173.626 174.600 -0.030 0.000 1.175 81 S CA -1.118 57.050 58.200 -0.053 0.000 0.818 81 S CB 2.645 65.800 63.200 -0.074 0.000 1.157 81 S HN 0.706 nan 8.310 nan 0.000 0.482 82 M N 1.684 121.278 119.600 -0.009 0.000 2.190 82 M HA 0.446 4.846 4.480 -0.132 0.000 0.312 82 M C -1.324 174.972 176.300 -0.008 0.000 0.990 82 M CA -0.192 55.103 55.300 -0.007 0.000 0.927 82 M CB 1.855 34.467 32.600 0.019 0.000 1.571 82 M HN 0.846 nan 8.290 nan 0.000 0.427 83 Q N 5.113 124.907 119.800 -0.010 0.000 2.425 83 Q HA 0.298 4.558 4.340 -0.132 0.000 0.254 83 Q C -0.218 175.767 176.000 -0.025 0.000 1.032 83 Q CA -0.211 55.591 55.803 -0.002 0.000 0.798 83 Q CB 0.660 29.415 28.738 0.029 0.000 1.210 83 Q HN 1.013 nan 8.270 nan 0.000 0.491 84 N N 1.500 120.184 118.700 -0.027 0.000 1.518 84 N HA -0.309 4.352 4.740 -0.132 0.000 0.146 84 N C 0.235 175.710 175.510 -0.059 0.000 0.621 84 N CA 2.082 55.109 53.050 -0.038 0.000 1.108 84 N CB -1.170 37.286 38.487 -0.052 0.000 1.310 84 N HN 0.661 nan 8.380 nan 0.000 0.457 85 C N 1.808 121.066 119.300 -0.070 0.000 2.693 85 C HA 0.464 4.845 4.460 -0.132 0.000 0.286 85 C C 0.875 175.868 174.990 0.006 0.000 1.277 85 C CA -0.462 58.518 59.018 -0.063 0.000 1.705 85 C CB -1.372 26.343 27.740 -0.041 0.000 1.879 85 C HN 0.171 nan 8.230 nan 0.000 0.607 86 L N 0.701 121.907 121.223 -0.028 0.000 2.331 86 L HA 0.495 4.755 4.340 -0.132 0.000 0.275 86 L C -0.213 176.629 176.870 -0.047 0.000 1.022 86 L CA -0.410 54.419 54.840 -0.019 0.000 0.812 86 L CB 1.308 43.363 42.059 -0.007 0.000 1.257 86 L HN 0.081 nan 8.230 nan 0.000 0.435 87 L N 3.260 124.433 121.223 -0.082 0.000 2.276 87 L HA 0.407 4.668 4.340 -0.132 0.000 0.286 87 L C -0.268 176.505 176.870 -0.161 0.000 1.061 87 L CA -0.455 54.307 54.840 -0.131 0.000 0.807 87 L CB 0.912 42.856 42.059 -0.192 0.000 1.177 87 L HN 0.601 nan 8.230 nan 0.000 0.429 88 R N 5.838 126.236 120.500 -0.170 0.000 2.246 88 R HA 0.489 4.749 4.340 -0.132 0.000 0.332 88 R C -1.201 174.933 176.300 -0.277 0.000 0.974 88 R CA -0.509 55.441 56.100 -0.249 0.000 0.837 88 R CB 1.074 31.276 30.300 -0.163 0.000 1.145 88 R HN 0.529 nan 8.270 nan 0.000 0.467 89 L N 3.963 124.982 121.223 -0.340 0.000 2.276 89 L HA 0.402 4.663 4.340 -0.132 0.000 0.286 89 L C 0.036 176.761 176.870 -0.241 0.000 1.024 89 L CA -0.723 53.934 54.840 -0.304 0.000 0.826 89 L CB 1.319 43.159 42.059 -0.364 0.000 1.211 89 L HN 0.348 nan 8.230 nan 0.000 0.422 90 K N 3.241 123.540 120.400 -0.169 0.000 2.379 90 K HA 0.335 4.576 4.320 -0.132 0.000 0.284 90 K C -0.215 176.322 176.600 -0.106 0.000 1.044 90 K CA -0.291 55.928 56.287 -0.114 0.000 0.974 90 K CB 1.272 33.725 32.500 -0.079 0.000 0.962 90 K HN 0.455 nan 8.250 nan 0.000 0.474 91 V N -0.714 119.148 119.914 -0.086 0.000 2.994 91 V HA 0.207 4.248 4.120 -0.132 0.000 0.318 91 V C 0.859 176.943 176.094 -0.018 0.000 1.085 91 V CA -0.765 61.478 62.300 -0.095 0.000 0.998 91 V CB 1.670 33.362 31.823 -0.219 0.000 1.063 91 V HN 0.819 nan 8.190 nan 0.000 0.447 92 D N 0.118 120.505 120.400 -0.020 0.000 2.312 92 D HA -0.016 4.544 4.640 -0.132 0.000 0.211 92 D C 0.661 176.998 176.300 0.061 0.000 0.964 92 D CA 0.725 54.733 54.000 0.014 0.000 0.877 92 D CB -0.105 40.697 40.800 0.002 0.000 0.924 92 D HN 0.607 nan 8.370 nan 0.000 0.515 93 T N 0.035 114.656 114.554 0.113 0.000 2.829 93 T HA 0.352 4.623 4.350 -0.132 0.000 0.280 93 T C -0.624 174.300 174.700 0.374 0.000 0.999 93 T CA -0.650 61.579 62.100 0.214 0.000 0.983 93 T CB 1.953 70.969 68.868 0.248 0.000 0.968 93 T HN -0.037 nan 8.240 nan 0.000 0.446 94 S N 2.628 118.462 115.700 0.222 0.000 2.548 94 S HA 0.166 4.557 4.470 -0.132 0.000 0.277 94 S C 0.394 174.939 174.600 -0.092 0.000 1.315 94 S CA -0.673 57.594 58.200 0.112 0.000 1.050 94 S CB 0.075 63.289 63.200 0.023 0.000 0.918 94 S HN 0.629 nan 8.310 nan 0.000 0.497 95 N N 5.067 123.393 118.700 -0.624 0.000 2.427 95 N HA 0.134 4.795 4.740 -0.132 0.000 0.269 95 N C -1.432 173.748 175.510 -0.550 0.000 1.235 95 N CA -1.801 50.489 53.050 -1.267 0.000 0.934 95 N CB 1.089 38.473 38.487 -1.839 0.000 1.121 95 N HN 0.395 nan 8.380 nan 0.000 0.480 96 P HA -0.087 nan 4.420 nan 0.000 0.226 96 P C -0.022 177.177 177.300 -0.168 0.000 1.153 96 P CA 1.176 64.169 63.100 -0.179 0.000 0.777 96 P CB 0.305 31.949 31.700 -0.093 0.000 0.794 97 K N -0.347 119.914 120.400 -0.230 0.000 2.446 97 K HA 0.143 4.384 4.320 -0.132 0.000 0.203 97 K C 0.113 176.616 176.600 -0.162 0.000 1.027 97 K CA -0.024 56.168 56.287 -0.158 0.000 1.166 97 K CB -0.176 32.248 32.500 -0.126 0.000 0.869 97 K HN 0.040 nan 8.250 nan 0.000 0.504 98 T N 4.358 118.794 114.554 -0.197 0.000 2.829 98 T HA 0.072 4.343 4.350 -0.132 0.000 0.293 98 T C -1.812 172.877 174.700 -0.018 0.000 0.970 98 T CA -0.867 61.158 62.100 -0.125 0.000 1.168 98 T CB 0.458 69.260 68.868 -0.110 0.000 0.911 98 T HN 0.181 nan 8.240 nan 0.000 0.535 99 P HA 0.338 nan 4.420 nan 0.000 0.281 99 P C -0.349 177.034 177.300 0.137 0.000 1.281 99 P CA -0.988 62.147 63.100 0.058 0.000 0.811 99 P CB 0.853 32.571 31.700 0.031 0.000 1.154 100 K N 0.578 121.020 120.400 0.069 0.000 2.447 100 K HA 0.095 4.336 4.320 -0.132 0.000 0.281 100 K C -0.722 175.935 176.600 0.094 0.000 1.031 100 K CA 0.227 56.535 56.287 0.036 0.000 1.019 100 K CB -0.367 32.127 32.500 -0.011 0.000 0.918 100 K HN 0.538 nan 8.250 nan 0.000 0.476 101 Y N 0.676 120.947 120.300 -0.049 0.000 2.571 101 Y HA 0.545 5.025 4.550 -0.117 0.000 0.341 101 Y C -1.524 174.321 175.900 -0.092 0.000 1.076 101 Y CA -1.246 56.832 58.100 -0.037 0.000 1.029 101 Y CB 1.371 39.914 38.460 0.139 0.000 1.308 101 Y HN 0.343 nan 8.280 nan 0.000 0.461 102 K N 2.523 122.946 120.400 0.038 0.000 2.435 102 K HA 0.526 4.767 4.320 -0.132 0.000 0.251 102 K C -1.873 174.873 176.600 0.243 0.000 0.954 102 K CA -0.817 55.440 56.287 -0.051 0.000 0.820 102 K CB 2.665 35.148 32.500 -0.028 0.000 1.292 102 K HN 0.679 nan 8.250 nan 0.000 0.436 103 F N 2.035 122.075 119.950 0.150 0.000 2.415 103 F HA 0.391 4.838 4.527 -0.134 0.000 0.348 103 F C 0.343 176.171 175.800 0.047 0.000 1.119 103 F CA -1.171 56.896 58.000 0.112 0.000 1.069 103 F CB 1.632 40.656 39.000 0.041 0.000 1.124 103 F HN 0.143 nan 8.300 nan 0.000 0.472 104 V N 1.667 121.724 119.914 0.238 0.000 2.914 104 V HA 0.625 4.666 4.120 -0.132 0.000 0.314 104 V C -0.940 175.220 176.094 0.110 0.000 1.084 104 V CA -1.188 61.189 62.300 0.127 0.000 0.963 104 V CB 2.032 33.902 31.823 0.078 0.000 1.025 104 V HN 0.846 nan 8.190 nan 0.000 0.432 105 R N 2.655 123.212 120.500 0.095 0.000 2.255 105 R HA 0.706 4.967 4.340 -0.132 0.000 0.326 105 R C -0.469 175.936 176.300 0.175 0.000 0.986 105 R CA -0.608 55.577 56.100 0.142 0.000 0.847 105 R CB 1.150 31.480 30.300 0.049 0.000 1.111 105 R HN 0.912 nan 8.270 nan 0.000 0.452 106 I N 0.307 121.021 120.570 0.240 0.000 2.783 106 I HA 0.448 4.538 4.170 -0.132 0.000 0.312 106 I C -0.207 176.029 176.117 0.198 0.000 0.988 106 I CA -0.850 60.535 61.300 0.140 0.000 1.182 106 I CB 1.079 39.102 38.000 0.038 0.000 1.368 106 I HN 0.410 nan 8.210 nan 0.000 0.511 107 Q N 2.659 122.538 119.800 0.132 0.000 2.221 107 Q HA 0.548 4.809 4.340 -0.132 0.000 0.242 107 Q C -2.466 173.601 176.000 0.111 0.000 0.940 107 Q CA -1.839 54.051 55.803 0.146 0.000 0.896 107 Q CB 1.042 29.851 28.738 0.117 0.000 1.226 107 Q HN 0.472 nan 8.270 nan 0.000 0.463 108 P HA 0.110 nan 4.420 nan 0.000 0.266 108 P C 0.096 177.403 177.300 0.012 0.000 1.195 108 P CA 1.039 64.160 63.100 0.036 0.000 0.768 108 P CB 0.635 32.317 31.700 -0.030 0.000 0.838 109 G N 0.879 109.663 108.800 -0.026 0.000 2.217 109 G HA2 -0.222 3.658 3.960 -0.132 0.000 0.246 109 G HA3 -0.222 3.658 3.960 -0.132 0.000 0.246 109 G C 0.174 175.062 174.900 -0.020 0.000 0.990 109 G CA -0.316 44.761 45.100 -0.038 0.000 0.627 109 G HN 0.573 nan 8.290 nan 0.000 0.522 110 Q N 0.995 120.803 119.800 0.014 0.000 2.312 110 Q HA 0.532 4.792 4.340 -0.132 0.000 0.236 110 Q C 0.532 176.555 176.000 0.037 0.000 0.965 110 Q CA 0.608 56.434 55.803 0.038 0.000 0.894 110 Q CB 1.072 29.847 28.738 0.062 0.000 1.225 110 Q HN 0.545 nan 8.270 nan 0.000 0.478 111 T N -1.318 113.262 114.554 0.042 0.000 2.940 111 T HA 0.787 5.058 4.350 -0.132 0.000 0.288 111 T C -0.511 174.259 174.700 0.116 0.000 1.033 111 T CA -0.714 61.355 62.100 -0.052 0.000 1.033 111 T CB 0.788 69.588 68.868 -0.113 0.000 1.079 111 T HN 0.528 nan 8.240 nan 0.000 0.496 112 F N -1.882 117.996 119.950 -0.121 0.000 2.779 112 F HA 0.775 5.223 4.527 -0.132 0.000 0.316 112 F C -0.942 174.710 175.800 -0.245 0.000 1.164 112 F CA -1.331 56.584 58.000 -0.143 0.000 0.924 112 F CB 0.934 39.831 39.000 -0.171 0.000 1.348 112 F HN 0.560 nan 8.300 nan 0.000 0.467 113 S N 0.821 116.377 115.700 -0.240 0.000 2.525 113 S HA 0.740 5.131 4.470 -0.132 0.000 0.290 113 S C -0.892 173.415 174.600 -0.489 0.000 1.152 113 S CA -0.719 57.164 58.200 -0.529 0.000 1.072 113 S CB 1.764 64.531 63.200 -0.722 0.000 1.027 113 S HN 0.538 nan 8.310 nan 0.000 0.500 114 V N 3.575 123.191 119.914 -0.496 0.000 2.409 114 V HA 0.353 4.394 4.120 -0.132 0.000 0.291 114 V C -0.543 175.483 176.094 -0.114 0.000 1.020 114 V CA -0.734 61.405 62.300 -0.268 0.000 0.848 114 V CB 1.382 32.869 31.823 -0.560 0.000 0.990 114 V HN 0.719 nan 8.190 nan 0.000 0.430 115 L N 5.734 127.123 121.223 0.275 0.000 2.312 115 L HA 0.674 4.934 4.340 -0.132 0.000 0.287 115 L C 0.701 177.696 176.870 0.208 0.000 1.091 115 L CA 0.154 55.148 54.840 0.258 0.000 0.846 115 L CB 0.381 42.626 42.059 0.311 0.000 1.219 115 L HN 0.757 nan 8.230 nan 0.000 0.439 116 A N 4.771 127.710 122.820 0.197 0.000 2.450 116 A HA 0.521 4.762 4.320 -0.132 0.000 0.255 116 A C -0.275 177.415 177.584 0.176 0.000 1.096 116 A CA -0.268 51.897 52.037 0.213 0.000 0.778 116 A CB -0.081 19.075 19.000 0.259 0.000 1.031 116 A HN 0.801 nan 8.150 nan 0.000 0.494 117 C N 1.077 120.474 119.300 0.162 0.000 2.712 117 C HA 0.585 4.965 4.460 -0.132 0.000 0.308 117 C C -0.784 174.316 174.990 0.184 0.000 1.201 117 C CA -0.580 58.528 59.018 0.150 0.000 1.554 117 C CB 1.168 28.973 27.740 0.109 0.000 2.117 117 C HN 0.816 nan 8.230 nan 0.000 0.480 118 Y N 3.009 123.339 120.300 0.049 0.000 2.356 118 Y HA 0.363 4.844 4.550 -0.114 0.000 0.334 118 Y C 0.448 176.367 175.900 0.032 0.000 0.958 118 Y CA -0.268 57.855 58.100 0.038 0.000 1.196 118 Y CB 0.264 38.745 38.460 0.035 0.000 1.137 118 Y HN 0.832 nan 8.280 nan 0.000 0.485 119 N N 4.564 122.992 118.700 -0.453 0.000 2.705 119 N HA -0.202 4.458 4.740 -0.132 0.000 0.255 119 N C 0.971 176.372 175.510 -0.182 0.000 1.008 119 N CA 1.651 54.456 53.050 -0.407 0.000 0.742 119 N CB -1.212 36.876 38.487 -0.666 0.000 0.906 119 N HN 1.325 nan 8.380 nan 0.000 0.541 120 G N -1.985 106.763 108.800 -0.086 0.000 2.225 120 G HA2 -0.304 3.576 3.960 -0.132 0.000 0.254 120 G HA3 -0.304 3.576 3.960 -0.132 0.000 0.254 120 G C 0.091 175.002 174.900 0.017 0.000 0.988 120 G CA 0.557 45.640 45.100 -0.028 0.000 0.625 120 G HN 0.893 nan 8.290 nan 0.000 0.527 121 S N 2.261 117.981 115.700 0.033 0.000 2.422 121 S HA 0.616 5.007 4.470 -0.132 0.000 0.298 121 S C -2.365 172.296 174.600 0.102 0.000 1.118 121 S CA -1.266 56.978 58.200 0.073 0.000 1.083 121 S CB 1.212 64.468 63.200 0.093 0.000 0.971 121 S HN 0.127 nan 8.310 nan 0.000 0.478 122 P HA 0.069 nan 4.420 nan 0.000 0.260 122 P C 0.017 177.386 177.300 0.114 0.000 1.185 122 P CA 0.254 63.418 63.100 0.108 0.000 0.763 122 P CB 0.924 32.681 31.700 0.095 0.000 0.776 123 S N 2.443 118.220 115.700 0.128 0.000 2.566 123 S HA 0.419 4.809 4.470 -0.132 0.000 0.234 123 S C 0.655 175.322 174.600 0.112 0.000 1.075 123 S CA 0.766 59.037 58.200 0.119 0.000 0.926 123 S CB -0.042 63.236 63.200 0.130 0.000 0.811 123 S HN 0.557 nan 8.310 nan 0.000 0.518 124 G N -0.095 108.787 108.800 0.136 0.000 2.601 124 G HA2 0.517 4.397 3.960 -0.132 0.000 0.291 124 G HA3 0.517 4.397 3.960 -0.132 0.000 0.291 124 G C -2.144 172.863 174.900 0.177 0.000 1.456 124 G CA -0.083 45.104 45.100 0.145 0.000 0.804 124 G HN 0.599 nan 8.290 nan 0.000 0.499 125 V N 0.956 120.973 119.914 0.172 0.000 2.638 125 V HA 0.873 4.914 4.120 -0.132 0.000 0.306 125 V C -1.413 174.773 176.094 0.154 0.000 1.052 125 V CA -0.850 61.534 62.300 0.140 0.000 0.885 125 V CB 1.288 33.202 31.823 0.151 0.000 0.999 125 V HN 1.286 nan 8.190 nan 0.000 0.424 126 Y N 3.196 123.509 120.300 0.021 0.000 2.581 126 Y HA 0.848 5.318 4.550 -0.133 0.000 0.345 126 Y C -0.706 175.119 175.900 -0.124 0.000 1.036 126 Y CA -1.328 56.743 58.100 -0.049 0.000 1.042 126 Y CB 1.699 40.127 38.460 -0.054 0.000 1.289 126 Y HN 0.579 nan 8.280 nan 0.000 0.471 127 Q N 2.071 121.859 119.800 -0.020 0.000 2.241 127 Q HA 0.692 4.953 4.340 -0.132 0.000 0.254 127 Q C -0.887 175.012 176.000 -0.170 0.000 0.917 127 Q CA -0.400 55.285 55.803 -0.197 0.000 0.919 127 Q CB 1.305 29.899 28.738 -0.240 0.000 1.237 127 Q HN 1.020 nan 8.270 nan 0.000 0.434 128 C N 0.723 119.794 119.300 -0.383 0.000 3.285 128 C HA 1.050 5.431 4.460 -0.132 0.000 0.320 128 C C -0.820 173.817 174.990 -0.588 0.000 1.411 128 C CA -0.696 58.076 59.018 -0.409 0.000 1.429 128 C CB 0.997 28.566 27.740 -0.286 0.000 1.812 128 C HN 0.953 nan 8.230 nan 0.000 0.454 129 A N 1.083 123.635 122.820 -0.446 0.000 2.350 129 A HA 0.764 5.005 4.320 -0.132 0.000 0.324 129 A C -0.454 176.959 177.584 -0.285 0.000 1.118 129 A CA -0.452 51.373 52.037 -0.354 0.000 0.783 129 A CB 1.111 19.971 19.000 -0.235 0.000 1.236 129 A HN 1.390 nan 8.150 nan 0.000 0.457 130 M N 3.082 122.598 119.600 -0.140 0.000 2.307 130 M HA 0.185 4.586 4.480 -0.132 0.000 0.346 130 M C 0.438 176.687 176.300 -0.085 0.000 1.552 130 M CA 0.209 55.474 55.300 -0.060 0.000 1.116 130 M CB -0.156 32.437 32.600 -0.011 0.000 1.889 130 M HN 0.621 nan 8.290 nan 0.000 0.460 131 R N 5.831 126.284 120.500 -0.078 0.000 2.694 131 R HA 0.148 4.409 4.340 -0.132 0.000 0.268 131 R C -1.774 174.450 176.300 -0.128 0.000 1.061 131 R CA -1.358 54.690 56.100 -0.087 0.000 1.133 131 R CB -0.475 29.795 30.300 -0.050 0.000 1.020 131 R HN 0.486 nan 8.270 nan 0.000 0.475 132 P HA -0.118 nan 4.420 nan 0.000 0.221 132 P C 0.400 177.502 177.300 -0.329 0.000 1.145 132 P CA 1.339 64.320 63.100 -0.198 0.000 0.795 132 P CB -0.014 31.620 31.700 -0.111 0.000 0.775 133 N N -1.907 116.685 118.700 -0.179 0.000 2.276 133 N HA -0.040 4.621 4.740 -0.132 0.000 0.212 133 N C -0.310 175.290 175.510 0.151 0.000 1.127 133 N CA -0.338 52.684 53.050 -0.047 0.000 0.834 133 N CB -0.674 37.864 38.487 0.085 0.000 1.014 133 N HN 0.124 nan 8.380 nan 0.000 0.491 134 H N -0.951 118.242 119.070 0.205 0.000 2.862 134 H HA -0.146 4.330 4.556 -0.133 0.000 0.290 134 H C -0.290 175.249 175.328 0.352 0.000 1.211 134 H CA 1.326 57.547 56.048 0.289 0.000 1.140 134 H CB -2.403 27.580 29.762 0.368 0.000 1.341 134 H HN 0.680 nan 8.280 nan 0.000 0.392 135 T N -1.793 112.917 114.554 0.259 0.000 2.940 135 T HA 0.753 5.024 4.350 -0.132 0.000 0.288 135 T C 0.272 175.022 174.700 0.083 0.000 1.045 135 T CA -1.062 61.140 62.100 0.170 0.000 1.018 135 T CB 2.852 71.777 68.868 0.094 0.000 1.151 135 T HN 0.126 nan 8.240 nan 0.000 0.529 136 I N 1.412 122.054 120.570 0.120 0.000 2.466 136 I HA 0.388 4.478 4.170 -0.132 0.000 0.289 136 I C 0.162 176.391 176.117 0.187 0.000 1.026 136 I CA -0.942 60.419 61.300 0.102 0.000 1.078 136 I CB 1.860 39.926 38.000 0.111 0.000 1.249 136 I HN 0.738 nan 8.210 nan 0.000 0.429 137 K N 3.829 124.278 120.400 0.081 0.000 2.185 137 K HA 0.719 4.960 4.320 -0.132 0.000 0.271 137 K C 0.370 177.016 176.600 0.077 0.000 1.013 137 K CA -0.374 55.955 56.287 0.070 0.000 0.943 137 K CB 1.671 34.158 32.500 -0.020 0.000 0.998 137 K HN 0.934 nan 8.250 nan 0.000 0.468 138 G N 0.161 109.031 108.800 0.116 0.000 2.320 138 G HA2 0.101 3.982 3.960 -0.132 0.000 0.297 138 G HA3 0.101 3.982 3.960 -0.132 0.000 0.297 138 G C -1.040 173.961 174.900 0.167 0.000 1.344 138 G CA -0.696 44.420 45.100 0.027 0.000 0.851 138 G HN 0.575 nan 8.290 nan 0.000 0.567 139 S N -0.624 115.103 115.700 0.045 0.000 2.713 139 S HA 0.708 5.099 4.470 -0.132 0.000 0.277 139 S C 1.921 176.602 174.600 0.135 0.000 1.168 139 S CA 0.817 59.061 58.200 0.074 0.000 0.994 139 S CB 1.388 64.582 63.200 -0.010 0.000 1.054 139 S HN 2.196 nan 8.310 nan 0.000 0.555 140 A N 0.313 123.200 122.820 0.112 0.000 1.892 140 A HA -0.071 4.169 4.320 -0.132 0.000 0.218 140 A C 2.102 179.717 177.584 0.053 0.000 1.188 140 A CA 1.888 54.001 52.037 0.127 0.000 0.631 140 A CB -1.226 17.823 19.000 0.082 0.000 0.822 140 A HN 0.950 nan 8.150 nan 0.000 0.447 141 L N 0.683 121.917 121.223 0.017 0.000 2.027 141 L HA -0.146 4.114 4.340 -0.132 0.000 0.206 141 L C 1.813 178.674 176.870 -0.014 0.000 1.074 141 L CA 2.460 57.309 54.840 0.016 0.000 0.745 141 L CB -1.137 40.925 42.059 0.005 0.000 0.898 141 L HN 0.525 nan 8.230 nan 0.000 0.433 142 N N -0.523 118.135 118.700 -0.071 0.000 2.091 142 N HA -0.157 4.503 4.740 -0.132 0.000 0.193 142 N C 1.189 176.560 175.510 -0.232 0.000 1.021 142 N CA 1.197 54.188 53.050 -0.098 0.000 0.862 142 N CB -0.439 37.864 38.487 -0.305 0.000 1.018 142 N HN 0.526 nan 8.380 nan 0.000 0.429 143 G N 0.363 108.767 108.800 -0.661 0.000 3.936 143 G HA2 0.127 4.007 3.960 -0.132 0.000 0.296 143 G HA3 0.127 4.007 3.960 -0.132 0.000 0.296 143 G C -0.266 174.301 174.900 -0.554 0.000 1.121 143 G CA -0.476 43.797 45.100 -1.379 0.000 0.899 143 G HN 0.232 nan 8.290 nan 0.000 0.542 144 S N -0.243 115.346 115.700 -0.184 0.000 2.525 144 S HA 0.110 4.500 4.470 -0.132 0.000 0.285 144 S C 0.760 175.401 174.600 0.068 0.000 1.283 144 S CA -0.593 57.619 58.200 0.021 0.000 1.072 144 S CB 0.142 63.397 63.200 0.092 0.000 0.867 144 S HN 0.271 nan 8.310 nan 0.000 0.492 145 C N 3.932 123.295 119.300 0.105 0.000 2.334 145 C HA 0.419 4.800 4.460 -0.132 0.000 0.395 145 C C 1.943 176.940 174.990 0.012 0.000 1.507 145 C CA 1.097 60.169 59.018 0.091 0.000 1.494 145 C CB -1.400 26.399 27.740 0.099 0.000 2.509 145 C HN 1.527 nan 8.230 nan 0.000 0.599 146 G N 3.180 111.960 108.800 -0.033 0.000 2.213 146 G HA2 -0.215 3.666 3.960 -0.132 0.000 0.236 146 G HA3 -0.215 3.666 3.960 -0.132 0.000 0.236 146 G C 0.245 175.147 174.900 0.003 0.000 0.991 146 G CA 0.191 45.240 45.100 -0.085 0.000 0.629 146 G HN 0.784 nan 8.290 nan 0.000 0.517 147 S N 0.398 116.168 115.700 0.118 0.000 2.549 147 S HA 0.481 4.872 4.470 -0.132 0.000 0.286 147 S C 0.671 175.401 174.600 0.217 0.000 1.314 147 S CA 0.252 58.575 58.200 0.205 0.000 1.062 147 S CB 1.620 65.001 63.200 0.302 0.000 0.865 147 S HN 1.577 nan 8.310 nan 0.000 0.498 148 V N 1.001 121.047 119.914 0.221 0.000 2.769 148 V HA 0.997 5.038 4.120 -0.132 0.000 0.312 148 V C 0.417 176.764 176.094 0.423 0.000 1.058 148 V CA -0.824 61.618 62.300 0.236 0.000 0.952 148 V CB 1.390 33.325 31.823 0.187 0.000 1.019 148 V HN 0.803 nan 8.190 nan 0.000 0.445 149 G N 2.629 111.657 108.800 0.381 0.000 2.400 149 G HA2 0.831 4.712 3.960 -0.132 0.000 0.333 149 G HA3 0.831 4.712 3.960 -0.132 0.000 0.333 149 G C -1.190 173.908 174.900 0.330 0.000 1.143 149 G CA -0.638 44.676 45.100 0.356 0.000 0.914 149 G HN 1.537 nan 8.290 nan 0.000 0.480 150 F N -0.845 119.184 119.950 0.132 0.000 2.693 150 F HA 0.587 5.036 4.527 -0.131 0.000 0.309 150 F C -1.047 174.699 175.800 -0.090 0.000 1.129 150 F CA -1.550 56.410 58.000 -0.066 0.000 0.948 150 F CB 1.318 40.169 39.000 -0.249 0.000 1.315 150 F HN 0.336 nan 8.300 nan 0.000 0.447 151 N N 1.401 119.998 118.700 -0.172 0.000 2.335 151 N HA 0.633 5.293 4.740 -0.132 0.000 0.304 151 N C -1.570 173.537 175.510 -0.672 0.000 1.135 151 N CA -0.595 52.096 53.050 -0.599 0.000 0.817 151 N CB 2.981 41.272 38.487 -0.326 0.000 1.294 151 N HN 0.621 nan 8.380 nan 0.000 0.497 152 I N 1.095 120.894 120.570 -1.286 0.000 2.382 152 I HA 0.199 4.290 4.170 -0.132 0.000 0.285 152 I C -0.671 175.238 176.117 -0.347 0.000 1.007 152 I CA -0.452 60.499 61.300 -0.581 0.000 1.142 152 I CB 1.182 38.993 38.000 -0.314 0.000 1.289 152 I HN 0.147 nan 8.210 nan 0.000 0.453 153 D N 7.334 127.623 120.400 -0.186 0.000 2.441 153 D HA 0.316 4.876 4.640 -0.132 0.000 0.231 153 D C -0.121 176.169 176.300 -0.016 0.000 1.073 153 D CA -0.052 53.865 54.000 -0.138 0.000 0.850 153 D CB 1.304 42.052 40.800 -0.088 0.000 1.062 153 D HN 0.444 nan 8.370 nan 0.000 0.524 154 Y N 0.970 121.306 120.300 0.059 0.000 2.865 154 Y HA -0.423 4.047 4.550 -0.133 0.000 0.468 154 Y C 1.686 177.598 175.900 0.021 0.000 1.177 154 Y CA 1.307 59.433 58.100 0.043 0.000 2.596 154 Y CB -1.007 37.471 38.460 0.030 0.000 1.207 154 Y HN 0.441 nan 8.280 nan 0.000 0.627 155 D N -0.030 120.496 120.400 0.210 0.000 2.349 155 D HA 0.146 4.706 4.640 -0.132 0.000 0.214 155 D C 0.131 176.458 176.300 0.045 0.000 1.063 155 D CA 0.737 54.793 54.000 0.093 0.000 0.847 155 D CB -0.165 40.675 40.800 0.066 0.000 0.933 155 D HN 0.321 nan 8.370 nan 0.000 0.513 156 C N 1.373 120.701 119.300 0.047 0.000 2.329 156 C HA 0.551 4.931 4.460 -0.132 0.000 0.329 156 C C -0.071 174.874 174.990 -0.074 0.000 1.275 156 C CA -0.524 58.492 59.018 -0.003 0.000 1.726 156 C CB 0.461 28.209 27.740 0.013 0.000 2.291 156 C HN 0.085 nan 8.230 nan 0.000 0.514 157 V N 6.752 126.595 119.914 -0.119 0.000 2.385 157 V HA 0.281 4.322 4.120 -0.132 0.000 0.269 157 V C 0.490 176.407 176.094 -0.294 0.000 1.043 157 V CA 0.196 62.315 62.300 -0.302 0.000 0.906 157 V CB 1.216 32.712 31.823 -0.545 0.000 0.995 157 V HN 0.956 nan 8.190 nan 0.000 0.467 158 S N 5.951 121.503 115.700 -0.245 0.000 2.415 158 S HA 0.526 4.916 4.470 -0.132 0.000 0.313 158 S C -0.325 174.225 174.600 -0.083 0.000 1.067 158 S CA -0.340 57.801 58.200 -0.099 0.000 1.099 158 S CB -0.195 62.966 63.200 -0.065 0.000 0.991 158 S HN 0.452 nan 8.310 nan 0.000 0.491 159 F N 1.821 121.894 119.950 0.205 0.000 2.456 159 F HA 0.204 4.668 4.527 -0.106 0.000 0.358 159 F C 1.595 177.438 175.800 0.073 0.000 1.095 159 F CA -0.775 57.325 58.000 0.166 0.000 1.216 159 F CB 0.420 39.530 39.000 0.183 0.000 1.125 159 F HN 0.702 nan 8.300 nan 0.000 0.549 160 C N 1.415 120.794 119.300 0.131 0.000 3.730 160 C HA 0.429 4.809 4.460 -0.132 0.000 0.397 160 C C -0.394 174.588 174.990 -0.013 0.000 1.468 160 C CA -0.654 58.363 59.018 -0.000 0.000 1.931 160 C CB -0.903 26.758 27.740 -0.132 0.000 2.773 160 C HN 0.726 nan 8.230 nan 0.000 0.692 161 Y N 1.004 121.153 120.300 -0.252 0.000 2.581 161 Y HA 0.694 5.172 4.550 -0.121 0.000 0.337 161 Y C -1.211 174.589 175.900 -0.166 0.000 1.108 161 Y CA -1.116 56.821 58.100 -0.272 0.000 1.033 161 Y CB 1.598 39.639 38.460 -0.699 0.000 1.318 161 Y HN 0.295 nan 8.280 nan 0.000 0.459 162 M N 5.837 124.883 119.600 -0.923 0.000 2.271 162 M HA 0.381 4.782 4.480 -0.132 0.000 0.285 162 M C -1.856 173.953 176.300 -0.817 0.000 1.059 162 M CA -0.501 54.415 55.300 -0.641 0.000 0.940 162 M CB 1.209 33.614 32.600 -0.325 0.000 1.636 162 M HN 0.793 nan 8.290 nan 0.000 0.460 163 H N 4.794 123.657 119.070 -0.346 0.000 2.964 163 H HA 0.130 4.603 4.556 -0.139 0.000 0.328 163 H C 0.039 175.393 175.328 0.044 0.000 1.030 163 H CA 0.912 56.946 56.048 -0.025 0.000 1.445 163 H CB 0.679 30.533 29.762 0.153 0.000 1.449 163 H HN 0.789 nan 8.280 nan 0.000 0.581 164 H N 1.224 120.399 119.070 0.174 0.000 2.326 164 H HA 0.175 4.665 4.556 -0.110 0.000 0.272 164 H C 0.277 175.828 175.328 0.373 0.000 0.949 164 H CA 0.190 56.406 56.048 0.281 0.000 1.175 164 H CB 1.053 30.936 29.762 0.202 0.000 1.462 164 H HN 0.380 nan 8.280 nan 0.000 0.514 165 M N 1.072 120.957 119.600 0.474 0.000 2.464 165 M HA 0.263 4.663 4.480 -0.132 0.000 0.308 165 M C -0.473 175.972 176.300 0.242 0.000 1.127 165 M CA -0.432 55.042 55.300 0.290 0.000 0.913 165 M CB 2.747 35.493 32.600 0.244 0.000 1.689 165 M HN 0.115 nan 8.290 nan 0.000 0.445 166 E N 2.258 122.528 120.200 0.116 0.000 2.134 166 E HA 0.458 4.729 4.350 -0.132 0.000 0.278 166 E C -1.396 175.141 176.600 -0.105 0.000 0.959 166 E CA -0.709 55.653 56.400 -0.063 0.000 0.783 166 E CB 1.368 31.038 29.700 -0.051 0.000 1.095 166 E HN 0.388 nan 8.360 nan 0.000 0.399 167 L N 6.046 127.161 121.223 -0.181 0.000 2.421 167 L HA 0.264 4.524 4.340 -0.132 0.000 0.263 167 L C -1.519 175.285 176.870 -0.110 0.000 1.122 167 L CA -2.132 52.624 54.840 -0.140 0.000 0.804 167 L CB 0.375 42.318 42.059 -0.193 0.000 1.150 167 L HN 0.515 nan 8.230 nan 0.000 0.457 168 P HA -0.157 nan 4.420 nan 0.000 0.217 168 P C 1.210 178.481 177.300 -0.049 0.000 1.151 168 P CA 1.608 64.682 63.100 -0.043 0.000 0.849 168 P CB -0.021 31.667 31.700 -0.020 0.000 0.787 169 T N -4.316 110.206 114.554 -0.054 0.000 2.977 169 T HA 0.104 4.375 4.350 -0.132 0.000 0.271 169 T C 1.606 176.264 174.700 -0.071 0.000 1.105 169 T CA 0.976 63.047 62.100 -0.049 0.000 1.116 169 T CB -0.989 67.858 68.868 -0.036 0.000 0.878 169 T HN 0.306 nan 8.240 nan 0.000 0.509 170 G N 0.761 109.493 108.800 -0.113 0.000 2.144 170 G HA2 -0.181 3.700 3.960 -0.132 0.000 0.218 170 G HA3 -0.181 3.700 3.960 -0.132 0.000 0.218 170 G C 0.155 174.919 174.900 -0.227 0.000 0.988 170 G CA 0.006 45.019 45.100 -0.146 0.000 0.659 170 G HN 1.195 nan 8.290 nan 0.000 0.522 171 V N -2.770 117.004 119.914 -0.233 0.000 3.211 171 V HA 0.952 4.992 4.120 -0.132 0.000 0.319 171 V C 0.140 176.003 176.094 -0.385 0.000 1.096 171 V CA -1.327 60.849 62.300 -0.207 0.000 1.029 171 V CB 1.449 33.228 31.823 -0.072 0.000 1.137 171 V HN 0.308 nan 8.190 nan 0.000 0.453 172 H N 0.271 119.385 119.070 0.073 0.000 2.538 172 H HA 0.849 5.326 4.556 -0.132 0.000 0.353 172 H C 0.021 175.470 175.328 0.200 0.000 1.109 172 H CA 0.358 56.518 56.048 0.186 0.000 1.192 172 H CB 1.727 31.715 29.762 0.376 0.000 1.555 172 H HN 1.166 nan 8.280 nan 0.000 0.518 173 A N 2.235 125.229 122.820 0.290 0.000 2.320 173 A HA 0.872 5.113 4.320 -0.132 0.000 0.334 173 A C 0.122 178.018 177.584 0.520 0.000 1.147 173 A CA 0.021 52.250 52.037 0.321 0.000 0.820 173 A CB 1.067 20.095 19.000 0.046 0.000 1.218 173 A HN 0.855 nan 8.150 nan 0.000 0.482 174 G N -0.736 108.342 108.800 0.463 0.000 2.550 174 G HA2 0.663 4.544 3.960 -0.132 0.000 0.293 174 G HA3 0.663 4.544 3.960 -0.132 0.000 0.293 174 G C -0.513 174.172 174.900 -0.358 0.000 1.402 174 G CA 0.278 45.300 45.100 -0.131 0.000 0.784 174 G HN 1.429 nan 8.290 nan 0.000 0.482 175 T N -1.918 112.205 114.554 -0.718 0.000 2.927 175 T HA 0.674 4.945 4.350 -0.132 0.000 0.286 175 T C -0.145 174.394 174.700 -0.268 0.000 1.040 175 T CA -0.068 61.662 62.100 -0.617 0.000 1.010 175 T CB 1.794 70.130 68.868 -0.887 0.000 1.177 175 T HN 0.765 nan 8.240 nan 0.000 0.546 176 D N 0.299 120.495 120.400 -0.340 0.000 2.447 176 D HA 0.134 4.695 4.640 -0.132 0.000 0.265 176 D C 0.982 177.080 176.300 -0.336 0.000 1.250 176 D CA -0.976 52.899 54.000 -0.209 0.000 1.046 176 D CB 0.158 40.813 40.800 -0.243 0.000 1.095 176 D HN 0.284 nan 8.370 nan 0.000 0.555 177 L N -0.323 120.637 121.223 -0.438 0.000 2.612 177 L HA 0.094 4.355 4.340 -0.132 0.000 0.230 177 L C 1.301 177.754 176.870 -0.694 0.000 1.140 177 L CA 0.815 55.157 54.840 -0.829 0.000 0.896 177 L CB -1.102 39.965 42.059 -1.653 0.000 1.065 177 L HN 0.525 nan 8.230 nan 0.000 0.447 178 E N -0.400 119.594 120.200 -0.343 0.000 2.472 178 E HA 0.121 4.391 4.350 -0.132 0.000 0.196 178 E C 1.262 177.762 176.600 -0.166 0.000 1.033 178 E CA 0.487 56.783 56.400 -0.173 0.000 0.886 178 E CB 0.436 30.083 29.700 -0.089 0.000 0.944 178 E HN 0.482 nan 8.360 nan 0.000 0.492 179 G N 2.248 110.904 108.800 -0.239 0.000 2.141 179 G HA2 -0.270 3.611 3.960 -0.132 0.000 0.231 179 G HA3 -0.270 3.611 3.960 -0.132 0.000 0.231 179 G C -0.037 174.708 174.900 -0.259 0.000 0.984 179 G CA -0.099 44.862 45.100 -0.232 0.000 0.660 179 G HN 0.094 nan 8.290 nan 0.000 0.525 180 K N 0.103 120.342 120.400 -0.267 0.000 2.248 180 K HA 0.532 4.773 4.320 -0.132 0.000 0.281 180 K C 0.147 176.557 176.600 -0.317 0.000 1.054 180 K CA -0.774 55.382 56.287 -0.219 0.000 0.903 180 K CB 0.767 33.151 32.500 -0.194 0.000 1.077 180 K HN 0.091 nan 8.250 nan 0.000 0.474 181 F N 2.095 121.896 119.950 -0.247 0.000 2.595 181 F HA -0.044 4.408 4.527 -0.126 0.000 0.359 181 F C 0.468 176.148 175.800 -0.200 0.000 1.147 181 F CA 0.425 58.325 58.000 -0.168 0.000 1.341 181 F CB 0.276 39.245 39.000 -0.052 0.000 1.104 181 F HN 0.391 nan 8.300 nan 0.000 0.603 182 Y N 1.990 122.434 120.300 0.241 0.000 2.316 182 Y HA 0.455 4.923 4.550 -0.136 0.000 0.331 182 Y C 0.840 176.865 175.900 0.207 0.000 1.083 182 Y CA 0.216 58.435 58.100 0.199 0.000 1.206 182 Y CB 0.583 39.221 38.460 0.296 0.000 1.195 182 Y HN 0.873 nan 8.280 nan 0.000 0.497 183 G N 4.079 112.798 108.800 -0.136 0.000 2.741 183 G HA2 -0.191 3.690 3.960 -0.132 0.000 0.222 183 G HA3 -0.191 3.690 3.960 -0.132 0.000 0.222 183 G C -2.678 171.945 174.900 -0.462 0.000 1.364 183 G CA -0.945 43.874 45.100 -0.468 0.000 0.866 183 G HN 0.540 nan 8.290 nan 0.000 0.555 184 P HA 0.492 nan 4.420 nan 0.000 0.211 184 P C -0.714 176.161 177.300 -0.709 0.000 1.833 184 P CA -0.110 62.624 63.100 -0.611 0.000 0.938 184 P CB -0.545 30.872 31.700 -0.471 0.000 1.808 185 F N 0.158 120.009 119.950 -0.164 0.000 2.538 185 F HA 0.559 5.006 4.527 -0.133 0.000 0.325 185 F C 0.726 176.004 175.800 -0.871 0.000 1.066 185 F CA -1.431 56.358 58.000 -0.353 0.000 0.946 185 F CB 1.651 40.546 39.000 -0.176 0.000 1.199 185 F HN -0.175 nan 8.300 nan 0.000 0.473 186 V N -1.673 117.885 119.914 -0.593 0.000 3.040 186 V HA 0.585 4.626 4.120 -0.132 0.000 0.312 186 V C -1.072 174.752 176.094 -0.451 0.000 1.115 186 V CA -1.135 60.775 62.300 -0.650 0.000 0.998 186 V CB 2.029 33.720 31.823 -0.221 0.000 1.042 186 V HN 0.706 nan 8.190 nan 0.000 0.433 187 D N 1.871 122.203 120.400 -0.114 0.000 2.631 187 D HA 0.325 4.886 4.640 -0.132 0.000 0.227 187 D C 0.157 176.590 176.300 0.220 0.000 1.146 187 D CA -0.276 53.856 54.000 0.219 0.000 1.009 187 D CB -0.214 40.882 40.800 0.493 0.000 1.057 187 D HN 0.844 nan 8.370 nan 0.000 0.509 188 R N -0.390 120.164 120.500 0.091 0.000 2.566 188 R HA 0.377 4.638 4.340 -0.132 0.000 0.271 188 R C -0.936 175.376 176.300 0.019 0.000 1.071 188 R CA -1.016 55.124 56.100 0.067 0.000 0.915 188 R CB 0.646 30.986 30.300 0.066 0.000 1.228 188 R HN -0.129 nan 8.270 nan 0.000 0.449 189 Q N 2.064 121.867 119.800 0.005 0.000 2.489 189 Q HA 0.175 4.435 4.340 -0.132 0.000 0.231 189 Q C -0.948 175.053 176.000 0.001 0.000 1.273 189 Q CA 0.727 56.528 55.803 -0.003 0.000 0.898 189 Q CB 0.273 29.006 28.738 -0.008 0.000 1.545 189 Q HN 0.703 nan 8.270 nan 0.000 0.538 190 T N 0.659 115.216 114.554 0.005 0.000 2.778 190 T HA 0.812 5.083 4.350 -0.132 0.000 0.293 190 T C -1.398 173.310 174.700 0.014 0.000 1.144 190 T CA -0.236 61.868 62.100 0.008 0.000 1.010 190 T CB 0.909 69.782 68.868 0.009 0.000 1.325 190 T HN 0.454 nan 8.240 nan 0.000 0.515 191 A N 1.987 124.817 122.820 0.016 0.000 2.409 191 A HA 0.594 4.834 4.320 -0.132 0.000 0.267 191 A C -0.240 177.370 177.584 0.043 0.000 1.127 191 A CA -0.159 51.893 52.037 0.024 0.000 0.795 191 A CB 0.030 19.041 19.000 0.018 0.000 1.061 191 A HN 0.678 nan 8.150 nan 0.000 0.502 192 Q N 1.558 121.400 119.800 0.070 0.000 2.309 192 Q HA 0.486 4.747 4.340 -0.132 0.000 0.270 192 Q C -0.583 175.521 176.000 0.173 0.000 1.023 192 Q CA -0.577 55.307 55.803 0.135 0.000 0.758 192 Q CB 2.139 31.006 28.738 0.215 0.000 1.247 192 Q HN 0.866 nan 8.270 nan 0.000 0.455 193 A N 2.076 124.974 122.820 0.130 0.000 2.444 193 A HA 0.541 4.782 4.320 -0.132 0.000 0.273 193 A C -0.095 177.606 177.584 0.195 0.000 1.136 193 A CA 0.016 52.122 52.037 0.115 0.000 0.799 193 A CB 0.128 19.157 19.000 0.048 0.000 1.081 193 A HN 0.694 nan 8.150 nan 0.000 0.509 194 A N 3.096 126.056 122.820 0.233 0.000 2.317 194 A HA 0.720 4.961 4.320 -0.132 0.000 0.327 194 A C 0.801 178.485 177.584 0.166 0.000 1.178 194 A CA 0.035 52.259 52.037 0.312 0.000 0.817 194 A CB 0.593 19.790 19.000 0.328 0.000 1.189 194 A HN 1.547 nan 8.150 nan 0.000 0.489 195 G N 0.379 109.270 108.800 0.152 0.000 2.683 195 G HA2 0.421 4.302 3.960 -0.132 0.000 0.260 195 G HA3 0.421 4.302 3.960 -0.132 0.000 0.260 195 G C 0.576 175.519 174.900 0.071 0.000 1.238 195 G CA 0.467 45.621 45.100 0.090 0.000 0.934 195 G HN 1.314 nan 8.290 nan 0.000 0.534 196 T N -1.624 112.954 114.554 0.041 0.000 2.901 196 T HA 0.167 4.438 4.350 -0.132 0.000 0.301 196 T C -0.029 174.677 174.700 0.010 0.000 1.012 196 T CA -0.377 61.737 62.100 0.024 0.000 1.135 196 T CB 1.251 70.128 68.868 0.015 0.000 0.936 196 T HN 0.325 nan 8.240 nan 0.000 0.539 197 D N 3.918 124.318 120.400 0.001 0.000 2.483 197 D HA 0.187 4.748 4.640 -0.132 0.000 0.220 197 D C 0.706 176.977 176.300 -0.048 0.000 1.173 197 D CA -0.258 53.727 54.000 -0.024 0.000 0.964 197 D CB -0.055 40.731 40.800 -0.023 0.000 1.046 197 D HN 0.776 nan 8.370 nan 0.000 0.517 198 T N 0.215 114.734 114.554 -0.058 0.000 2.828 198 T HA 0.311 4.582 4.350 -0.132 0.000 0.290 198 T C 0.607 175.211 174.700 -0.161 0.000 1.019 198 T CA -0.707 61.345 62.100 -0.081 0.000 1.031 198 T CB 0.974 69.814 68.868 -0.047 0.000 1.001 198 T HN 0.136 nan 8.240 nan 0.000 0.531 199 T N 1.910 116.293 114.554 -0.286 0.000 2.832 199 T HA 0.332 4.602 4.350 -0.132 0.000 0.296 199 T C 0.534 174.987 174.700 -0.411 0.000 0.968 199 T CA -0.448 61.358 62.100 -0.489 0.000 1.107 199 T CB -0.064 68.183 68.868 -1.036 0.000 0.916 199 T HN 0.504 nan 8.240 nan 0.000 0.517 200 I N 3.992 124.389 120.570 -0.287 0.000 2.460 200 I HA 0.026 4.116 4.170 -0.132 0.000 0.297 200 I C 1.743 177.783 176.117 -0.128 0.000 1.139 200 I CA -0.179 61.017 61.300 -0.174 0.000 1.340 200 I CB -0.156 37.763 38.000 -0.135 0.000 1.444 200 I HN 0.726 nan 8.210 nan 0.000 0.557 201 T N 4.794 119.326 114.554 -0.037 0.000 2.720 201 T HA -0.206 4.065 4.350 -0.132 0.000 0.268 201 T C 1.822 176.585 174.700 0.105 0.000 1.037 201 T CA 1.244 63.454 62.100 0.183 0.000 1.144 201 T CB -0.106 68.971 68.868 0.348 0.000 0.864 201 T HN 0.519 nan 8.240 nan 0.000 0.444 202 L N 1.800 122.990 121.223 -0.055 0.000 2.079 202 L HA -0.068 4.193 4.340 -0.132 0.000 0.210 202 L C 1.816 178.710 176.870 0.040 0.000 1.081 202 L CA 1.720 56.519 54.840 -0.068 0.000 0.752 202 L CB -0.768 41.131 42.059 -0.267 0.000 0.896 202 L HN 0.090 nan 8.230 nan 0.000 0.433 203 N N -1.023 117.695 118.700 0.029 0.000 2.216 203 N HA -0.084 4.577 4.740 -0.132 0.000 0.183 203 N C 1.836 177.436 175.510 0.150 0.000 1.017 203 N CA 1.474 54.575 53.050 0.085 0.000 0.861 203 N CB -0.371 38.129 38.487 0.021 0.000 0.986 203 N HN 0.249 nan 8.380 nan 0.000 0.428 204 V N 1.253 121.240 119.914 0.121 0.000 2.343 204 V HA -0.156 3.885 4.120 -0.132 0.000 0.247 204 V C 2.261 178.484 176.094 0.215 0.000 1.051 204 V CA 1.216 63.626 62.300 0.184 0.000 1.036 204 V CB -0.595 31.361 31.823 0.222 0.000 0.654 204 V HN 0.227 nan 8.190 nan 0.000 0.451 205 L N 0.189 121.510 121.223 0.164 0.000 2.046 205 L HA -0.140 4.120 4.340 -0.132 0.000 0.208 205 L C 2.760 179.770 176.870 0.233 0.000 1.077 205 L CA 1.504 56.414 54.840 0.118 0.000 0.747 205 L CB -0.812 41.314 42.059 0.112 0.000 0.896 205 L HN 0.351 nan 8.230 nan 0.000 0.432 206 A N -0.644 122.337 122.820 0.268 0.000 1.908 206 A HA -0.286 3.955 4.320 -0.132 0.000 0.218 206 A C 2.019 179.753 177.584 0.250 0.000 1.181 206 A CA 1.752 53.960 52.037 0.284 0.000 0.627 206 A CB -1.070 18.060 19.000 0.217 0.000 0.818 206 A HN 0.629 nan 8.150 nan 0.000 0.445 207 W N 0.524 121.833 121.300 0.015 0.000 2.388 207 W HA -0.071 4.510 4.660 -0.132 0.000 0.294 207 W C 1.742 178.173 176.519 -0.148 0.000 1.212 207 W CA 1.607 58.888 57.345 -0.107 0.000 1.271 207 W CB -0.266 29.138 29.460 -0.094 0.000 1.126 207 W HN 0.252 nan 8.180 nan 0.000 0.535 208 L N -0.699 120.446 121.223 -0.129 0.000 2.131 208 L HA -0.254 4.007 4.340 -0.132 0.000 0.210 208 L C 2.209 178.939 176.870 -0.233 0.000 1.092 208 L CA 1.158 55.757 54.840 -0.401 0.000 0.759 208 L CB -1.022 40.785 42.059 -0.420 0.000 0.903 208 L HN -0.009 nan 8.230 nan 0.000 0.435 209 Y N -0.078 120.173 120.300 -0.081 0.000 2.200 209 Y HA -0.196 4.275 4.550 -0.132 0.000 0.290 209 Y C 2.656 178.486 175.900 -0.117 0.000 1.137 209 Y CA 1.132 59.195 58.100 -0.061 0.000 1.163 209 Y CB -0.679 37.759 38.460 -0.037 0.000 0.988 209 Y HN 0.108 nan 8.280 nan 0.000 0.518 210 A N -0.014 122.783 122.820 -0.038 0.000 1.940 210 A HA -0.169 4.072 4.320 -0.132 0.000 0.219 210 A C 2.443 179.887 177.584 -0.233 0.000 1.176 210 A CA 1.847 53.786 52.037 -0.162 0.000 0.631 210 A CB -1.211 17.625 19.000 -0.272 0.000 0.814 210 A HN 0.412 nan 8.150 nan 0.000 0.446 211 A N -0.595 122.012 122.820 -0.354 0.000 1.902 211 A HA -0.002 4.239 4.320 -0.132 0.000 0.217 211 A C 2.239 179.768 177.584 -0.092 0.000 1.181 211 A CA 1.781 53.647 52.037 -0.285 0.000 0.623 211 A CB -0.945 17.823 19.000 -0.388 0.000 0.818 211 A HN 0.385 nan 8.150 nan 0.000 0.443 212 V N 0.227 120.117 119.914 -0.039 0.000 2.295 212 V HA -0.282 3.759 4.120 -0.132 0.000 0.246 212 V C 2.432 178.491 176.094 -0.058 0.000 1.049 212 V CA 2.125 64.379 62.300 -0.077 0.000 1.024 212 V CB -0.705 31.077 31.823 -0.067 0.000 0.648 212 V HN 0.579 nan 8.190 nan 0.000 0.447 213 I N 0.443 120.994 120.570 -0.032 0.000 2.264 213 I HA -0.234 3.857 4.170 -0.132 0.000 0.248 213 I C 1.810 177.902 176.117 -0.040 0.000 1.111 213 I CA 1.489 62.771 61.300 -0.030 0.000 1.382 213 I CB -0.415 37.571 38.000 -0.024 0.000 1.060 213 I HN 0.361 nan 8.210 nan 0.000 0.418 214 N N 0.990 119.658 118.700 -0.053 0.000 2.370 214 N HA 0.046 4.706 4.740 -0.132 0.000 0.198 214 N C 1.094 176.587 175.510 -0.028 0.000 1.156 214 N CA 0.918 53.946 53.050 -0.037 0.000 0.839 214 N CB 0.662 39.127 38.487 -0.037 0.000 0.989 214 N HN 0.504 nan 8.380 nan 0.000 0.468 215 G N 1.287 110.062 108.800 -0.041 0.000 2.137 215 G HA2 -0.218 3.663 3.960 -0.132 0.000 0.237 215 G HA3 -0.218 3.663 3.960 -0.132 0.000 0.237 215 G C -0.404 174.477 174.900 -0.032 0.000 1.002 215 G CA -0.099 44.978 45.100 -0.039 0.000 0.702 215 G HN 0.321 nan 8.290 nan 0.000 0.515 216 D N 0.334 120.710 120.400 -0.039 0.000 2.472 216 D HA 0.450 5.011 4.640 -0.132 0.000 0.234 216 D C 1.310 177.516 176.300 -0.157 0.000 1.088 216 D CA -0.661 53.345 54.000 0.009 0.000 0.882 216 D CB 0.176 41.017 40.800 0.069 0.000 1.037 216 D HN 0.561 nan 8.370 nan 0.000 0.520 217 R N 3.618 123.937 120.500 -0.301 0.000 2.615 217 R HA 0.130 4.391 4.340 -0.132 0.000 0.448 217 R C 1.205 177.069 176.300 -0.726 0.000 1.009 217 R CA -0.618 55.019 56.100 -0.773 0.000 1.111 217 R CB -0.601 29.400 30.300 -0.499 0.000 1.461 217 R HN 0.338 nan 8.270 nan 0.000 0.587 218 W N 1.102 122.150 121.300 -0.420 0.000 2.425 218 W HA -0.105 4.476 4.660 -0.132 0.000 0.277 218 W C 0.565 176.969 176.519 -0.192 0.000 1.231 218 W CA 0.330 57.542 57.345 -0.221 0.000 1.248 218 W CB -0.712 28.711 29.460 -0.062 0.000 1.117 218 W HN 0.130 nan 8.180 nan 0.000 0.568 219 F N 0.885 120.349 119.950 -0.811 0.000 2.558 219 F HA 0.309 4.757 4.527 -0.132 0.000 0.298 219 F C 1.117 176.701 175.800 -0.360 0.000 1.119 219 F CA -0.479 57.040 58.000 -0.801 0.000 1.451 219 F CB -1.444 36.858 39.000 -1.163 0.000 1.091 219 F HN -0.353 nan 8.300 nan 0.000 0.563 220 L N 2.643 123.508 121.223 -0.595 0.000 2.461 220 L HA 0.123 4.383 4.340 -0.132 0.000 0.272 220 L C -0.142 176.597 176.870 -0.220 0.000 1.197 220 L CA -0.126 54.504 54.840 -0.351 0.000 0.836 220 L CB 0.242 42.045 42.059 -0.427 0.000 1.105 220 L HN 0.415 nan 8.230 nan 0.000 0.477 221 N N 0.831 119.415 118.700 -0.193 0.000 3.278 221 N HA 0.402 5.063 4.740 -0.132 0.000 0.307 221 N C -0.320 175.017 175.510 -0.289 0.000 1.551 221 N CA -0.994 51.883 53.050 -0.289 0.000 0.794 221 N CB 0.879 39.116 38.487 -0.416 0.000 1.770 221 N HN 0.256 nan 8.380 nan 0.000 0.612 222 R N -1.344 118.892 120.500 -0.440 0.000 2.362 222 R HA 0.366 4.627 4.340 -0.132 0.000 0.227 222 R C -0.337 175.884 176.300 -0.132 0.000 0.905 222 R CA -0.266 55.679 56.100 -0.258 0.000 1.067 222 R CB -0.202 29.964 30.300 -0.223 0.000 1.078 222 R HN 0.269 nan 8.270 nan 0.000 0.516 223 F N 0.331 120.279 119.950 -0.005 0.000 2.490 223 F HA 0.147 4.594 4.527 -0.132 0.000 0.336 223 F C 1.256 177.057 175.800 0.003 0.000 1.178 223 F CA -0.229 57.773 58.000 0.004 0.000 1.301 223 F CB 0.352 39.359 39.000 0.013 0.000 1.175 223 F HN -0.261 nan 8.300 nan 0.000 0.593 224 T N -0.120 114.572 114.554 0.230 0.000 2.942 224 T HA 0.671 4.941 4.350 -0.132 0.000 0.289 224 T C -0.790 173.971 174.700 0.102 0.000 1.044 224 T CA -0.265 61.908 62.100 0.122 0.000 1.023 224 T CB 1.542 70.463 68.868 0.087 0.000 1.123 224 T HN 0.745 nan 8.240 nan 0.000 0.512 225 T N 0.865 115.465 114.554 0.076 0.000 2.830 225 T HA 0.574 4.844 4.350 -0.132 0.000 0.322 225 T C -0.877 173.866 174.700 0.070 0.000 1.501 225 T CA -0.486 61.663 62.100 0.081 0.000 1.036 225 T CB 1.282 70.219 68.868 0.117 0.000 1.379 225 T HN 0.940 nan 8.240 nan 0.000 0.493 226 T N 1.468 116.071 114.554 0.082 0.000 2.927 226 T HA 0.512 4.783 4.350 -0.132 0.000 0.281 226 T C 1.390 176.163 174.700 0.122 0.000 0.998 226 T CA -0.789 61.359 62.100 0.080 0.000 1.019 226 T CB 1.091 69.998 68.868 0.066 0.000 1.061 226 T HN 0.384 nan 8.240 nan 0.000 0.518 227 L N 1.388 122.677 121.223 0.111 0.000 2.042 227 L HA -0.031 4.229 4.340 -0.132 0.000 0.210 227 L C 2.279 179.262 176.870 0.188 0.000 1.076 227 L CA 1.888 56.824 54.840 0.161 0.000 0.749 227 L CB -1.340 40.789 42.059 0.118 0.000 0.893 227 L HN 0.810 nan 8.230 nan 0.000 0.432 228 N N -0.373 118.400 118.700 0.121 0.000 2.043 228 N HA -0.209 4.452 4.740 -0.132 0.000 0.193 228 N C 1.535 177.099 175.510 0.089 0.000 1.037 228 N CA 1.793 54.898 53.050 0.092 0.000 0.851 228 N CB -0.172 38.352 38.487 0.062 0.000 1.027 228 N HN 0.384 nan 8.380 nan 0.000 0.422 229 D N -0.871 119.586 120.400 0.096 0.000 2.178 229 D HA -0.118 4.442 4.640 -0.132 0.000 0.202 229 D C 1.611 177.970 176.300 0.099 0.000 0.974 229 D CA 0.405 54.451 54.000 0.078 0.000 0.841 229 D CB -0.271 40.571 40.800 0.069 0.000 0.953 229 D HN 0.278 nan 8.370 nan 0.000 0.478 230 F N 2.121 122.086 119.950 0.025 0.000 2.146 230 F HA -0.134 4.314 4.527 -0.133 0.000 0.298 230 F C 1.847 177.667 175.800 0.033 0.000 1.096 230 F CA 1.123 59.138 58.000 0.025 0.000 1.275 230 F CB -0.214 38.806 39.000 0.032 0.000 1.008 230 F HN -0.164 nan 8.300 nan 0.000 0.480 231 N N 0.941 119.598 118.700 -0.071 0.000 2.223 231 N HA -0.145 4.516 4.740 -0.132 0.000 0.185 231 N C 2.024 177.445 175.510 -0.148 0.000 1.016 231 N CA 1.485 54.451 53.050 -0.141 0.000 0.863 231 N CB -0.527 37.990 38.487 0.050 0.000 0.983 231 N HN 0.376 nan 8.380 nan 0.000 0.429 232 L N 0.234 121.404 121.223 -0.089 0.000 2.083 232 L HA -0.115 4.145 4.340 -0.132 0.000 0.209 232 L C 2.165 178.973 176.870 -0.104 0.000 1.083 232 L CA 0.703 55.499 54.840 -0.072 0.000 0.752 232 L CB -0.294 41.743 42.059 -0.036 0.000 0.899 232 L HN -0.029 nan 8.230 nan 0.000 0.433 233 V N -0.353 119.476 119.914 -0.142 0.000 2.346 233 V HA -0.169 3.872 4.120 -0.132 0.000 0.244 233 V C 2.693 178.716 176.094 -0.119 0.000 1.037 233 V CA 1.600 63.840 62.300 -0.100 0.000 1.029 233 V CB -0.717 31.058 31.823 -0.081 0.000 0.663 233 V HN 0.435 nan 8.190 nan 0.000 0.454 234 A N -0.521 122.068 122.820 -0.386 0.000 1.902 234 A HA -0.252 3.989 4.320 -0.132 0.000 0.217 234 A C 2.151 179.694 177.584 -0.067 0.000 1.181 234 A CA 2.233 54.048 52.037 -0.370 0.000 0.623 234 A CB -0.568 18.015 19.000 -0.694 0.000 0.818 234 A HN 0.448 nan 8.150 nan 0.000 0.443 235 M N -0.479 119.071 119.600 -0.082 0.000 2.267 235 M HA -0.121 4.280 4.480 -0.132 0.000 0.263 235 M C 1.987 178.251 176.300 -0.061 0.000 1.063 235 M CA 1.612 56.894 55.300 -0.030 0.000 1.090 235 M CB -0.198 32.380 32.600 -0.037 0.000 1.392 235 M HN 0.455 nan 8.290 nan 0.000 0.422 236 K N -0.957 119.357 120.400 -0.144 0.000 2.296 236 K HA -0.101 4.140 4.320 -0.132 0.000 0.200 236 K C 0.216 176.541 176.600 -0.457 0.000 1.048 236 K CA 0.978 57.072 56.287 -0.322 0.000 0.966 236 K CB 0.201 32.422 32.500 -0.465 0.000 0.754 236 K HN 0.361 nan 8.250 nan 0.000 0.466 237 Y N 0.241 120.531 120.300 -0.017 0.000 2.658 237 Y HA 0.193 4.664 4.550 -0.133 0.000 0.276 237 Y C -0.011 175.998 175.900 0.182 0.000 1.167 237 Y CA -0.583 57.548 58.100 0.051 0.000 1.230 237 Y CB 0.223 38.675 38.460 -0.014 0.000 1.144 237 Y HN 0.116 nan 8.280 nan 0.000 0.529 238 N N -0.027 118.789 118.700 0.194 0.000 2.754 238 N HA -0.265 4.396 4.740 -0.132 0.000 0.248 238 N C -1.401 174.217 175.510 0.179 0.000 1.093 238 N CA 0.389 53.524 53.050 0.142 0.000 0.699 238 N CB -1.589 36.946 38.487 0.080 0.000 1.016 238 N HN 0.308 nan 8.380 nan 0.000 0.552 239 Y N 0.901 121.214 120.300 0.021 0.000 2.334 239 Y HA 0.253 4.724 4.550 -0.131 0.000 0.328 239 Y C 0.984 176.893 175.900 0.015 0.000 1.130 239 Y CA -0.965 57.146 58.100 0.018 0.000 1.163 239 Y CB 0.773 39.242 38.460 0.014 0.000 1.207 239 Y HN 0.200 nan 8.280 nan 0.000 0.471 240 E N 3.918 124.180 120.200 0.103 0.000 2.383 240 E HA 0.275 4.546 4.350 -0.132 0.000 0.264 240 E C -2.721 173.977 176.600 0.163 0.000 1.050 240 E CA -2.023 54.436 56.400 0.099 0.000 0.896 240 E CB 0.284 30.016 29.700 0.054 0.000 0.982 240 E HN 0.242 nan 8.360 nan 0.000 0.424 241 P HA -0.041 nan 4.420 nan 0.000 0.265 241 P C -0.948 176.520 177.300 0.282 0.000 1.193 241 P CA -0.134 63.073 63.100 0.178 0.000 0.765 241 P CB 0.345 32.123 31.700 0.129 0.000 0.823 242 L N 4.116 125.544 121.223 0.342 0.000 2.292 242 L HA 0.428 4.689 4.340 -0.132 0.000 0.284 242 L C 0.477 177.527 176.870 0.301 0.000 1.065 242 L CA 0.360 55.464 54.840 0.441 0.000 0.806 242 L CB 0.689 43.008 42.059 0.434 0.000 1.175 242 L HN 0.452 nan 8.230 nan 0.000 0.431 243 T N 0.446 115.134 114.554 0.223 0.000 2.948 243 T HA 0.282 4.553 4.350 -0.132 0.000 0.285 243 T C 0.622 175.318 174.700 -0.008 0.000 1.019 243 T CA -0.539 61.549 62.100 -0.020 0.000 1.013 243 T CB 1.399 70.115 68.868 -0.253 0.000 1.117 243 T HN 0.537 nan 8.240 nan 0.000 0.533 244 Q N 0.378 120.170 119.800 -0.012 0.000 2.135 244 Q HA -0.149 4.112 4.340 -0.132 0.000 0.204 244 Q C 1.628 177.624 176.000 -0.007 0.000 0.981 244 Q CA 2.049 57.855 55.803 0.007 0.000 0.856 244 Q CB -0.764 27.978 28.738 0.006 0.000 0.902 244 Q HN 0.762 nan 8.270 nan 0.000 0.425 245 D N -1.032 119.326 120.400 -0.069 0.000 2.123 245 D HA -0.184 4.377 4.640 -0.132 0.000 0.196 245 D C 1.676 177.983 176.300 0.011 0.000 0.992 245 D CA 1.512 55.473 54.000 -0.064 0.000 0.833 245 D CB -0.239 40.484 40.800 -0.128 0.000 0.954 245 D HN 0.602 nan 8.370 nan 0.000 0.455 246 H N -0.104 119.002 119.070 0.059 0.000 2.326 246 H HA -0.040 4.437 4.556 -0.132 0.000 0.301 246 H C 2.387 177.748 175.328 0.056 0.000 1.081 246 H CA 0.584 56.672 56.048 0.066 0.000 1.334 246 H CB 0.130 29.943 29.762 0.084 0.000 1.385 246 H HN -0.075 nan 8.280 nan 0.000 0.504 247 V N 1.350 121.365 119.914 0.167 0.000 2.324 247 V HA -0.286 3.754 4.120 -0.132 0.000 0.250 247 V C 1.696 177.831 176.094 0.068 0.000 1.060 247 V CA 2.043 64.401 62.300 0.097 0.000 1.042 247 V CB -0.327 31.536 31.823 0.067 0.000 0.650 247 V HN 0.506 nan 8.190 nan 0.000 0.450 248 D N -0.243 120.193 120.400 0.060 0.000 2.144 248 D HA -0.079 4.482 4.640 -0.132 0.000 0.200 248 D C 2.039 178.365 176.300 0.042 0.000 0.978 248 D CA 1.163 55.188 54.000 0.040 0.000 0.833 248 D CB -0.158 40.662 40.800 0.033 0.000 0.961 248 D HN 0.420 nan 8.370 nan 0.000 0.470 249 I N 0.392 121.004 120.570 0.070 0.000 2.394 249 I HA -0.186 3.905 4.170 -0.132 0.000 0.251 249 I C 1.832 177.969 176.117 0.034 0.000 1.136 249 I CA 0.640 61.984 61.300 0.072 0.000 1.425 249 I CB 0.025 38.098 38.000 0.121 0.000 1.079 249 I HN -0.066 nan 8.210 nan 0.000 0.425 250 L N 0.262 121.497 121.223 0.020 0.000 2.612 250 L HA 0.115 4.376 4.340 -0.132 0.000 0.230 250 L C 2.339 179.120 176.870 -0.148 0.000 1.140 250 L CA 0.104 54.902 54.840 -0.070 0.000 0.896 250 L CB -0.598 41.463 42.059 0.004 0.000 1.065 250 L HN 0.215 nan 8.230 nan 0.000 0.447 251 G N 1.534 110.292 108.800 -0.070 0.000 2.459 251 G HA2 -0.195 3.686 3.960 -0.132 0.000 0.217 251 G HA3 -0.195 3.686 3.960 -0.132 0.000 0.217 251 G C -0.610 174.230 174.900 -0.101 0.000 1.183 251 G CA 0.686 45.747 45.100 -0.066 0.000 0.776 251 G HN 0.303 nan 8.290 nan 0.000 0.552 252 P HA -0.052 nan 4.420 nan 0.000 0.216 252 P C 1.986 179.189 177.300 -0.162 0.000 1.150 252 P CA 0.747 63.790 63.100 -0.095 0.000 0.843 252 P CB -0.110 31.553 31.700 -0.062 0.000 0.787 253 L N -1.514 119.544 121.223 -0.276 0.000 2.156 253 L HA -0.098 4.163 4.340 -0.132 0.000 0.208 253 L C 2.569 179.106 176.870 -0.556 0.000 1.095 253 L CA 1.193 55.764 54.840 -0.448 0.000 0.770 253 L CB -0.834 40.815 42.059 -0.683 0.000 0.914 253 L HN 0.031 nan 8.230 nan 0.000 0.439 254 S N -0.273 115.131 115.700 -0.493 0.000 2.356 254 S HA -0.171 4.220 4.470 -0.132 0.000 0.223 254 S C 2.146 176.704 174.600 -0.070 0.000 1.032 254 S CA 1.325 59.398 58.200 -0.211 0.000 1.005 254 S CB -0.059 63.083 63.200 -0.097 0.000 0.867 254 S HN 0.455 nan 8.310 nan 0.000 0.449 255 A N 0.704 123.475 122.820 -0.081 0.000 1.930 255 A HA -0.129 4.112 4.320 -0.132 0.000 0.217 255 A C 2.116 179.677 177.584 -0.039 0.000 1.175 255 A CA 1.764 53.774 52.037 -0.044 0.000 0.627 255 A CB -0.827 18.148 19.000 -0.041 0.000 0.815 255 A HN 0.711 nan 8.150 nan 0.000 0.443 256 Q N -0.286 119.477 119.800 -0.060 0.000 2.084 256 Q HA -0.165 4.096 4.340 -0.132 0.000 0.202 256 Q C 2.014 178.004 176.000 -0.017 0.000 0.978 256 Q CA 2.317 58.094 55.803 -0.044 0.000 0.844 256 Q CB -0.211 28.489 28.738 -0.063 0.000 0.898 256 Q HN 0.747 nan 8.270 nan 0.000 0.426 257 T N -4.293 110.266 114.554 0.008 0.000 3.067 257 T HA 0.239 4.510 4.350 -0.132 0.000 0.257 257 T C 1.305 176.028 174.700 0.038 0.000 1.105 257 T CA 0.557 62.689 62.100 0.053 0.000 1.104 257 T CB 0.339 69.315 68.868 0.179 0.000 0.925 257 T HN 0.526 nan 8.240 nan 0.000 0.498 258 G N 1.355 110.174 108.800 0.032 0.000 2.143 258 G HA2 -0.207 3.674 3.960 -0.132 0.000 0.248 258 G HA3 -0.207 3.674 3.960 -0.132 0.000 0.248 258 G C -0.086 174.835 174.900 0.036 0.000 0.991 258 G CA 0.138 45.250 45.100 0.019 0.000 0.689 258 G HN 0.645 nan 8.290 nan 0.000 0.522 259 I N 1.342 121.969 120.570 0.095 0.000 2.382 259 I HA 0.622 4.713 4.170 -0.132 0.000 0.286 259 I C 0.809 177.021 176.117 0.158 0.000 1.002 259 I CA -0.471 60.889 61.300 0.101 0.000 1.135 259 I CB 1.710 39.751 38.000 0.068 0.000 1.288 259 I HN 0.297 nan 8.210 nan 0.000 0.448 260 A N 5.479 128.348 122.820 0.081 0.000 2.498 260 A HA 0.243 4.483 4.320 -0.132 0.000 0.239 260 A C 1.392 179.038 177.584 0.104 0.000 1.068 260 A CA -0.291 51.793 52.037 0.078 0.000 0.766 260 A CB 0.409 19.432 19.000 0.037 0.000 1.003 260 A HN 0.653 nan 8.150 nan 0.000 0.497 261 V N 3.084 123.070 119.914 0.120 0.000 2.282 261 V HA -0.299 3.742 4.120 -0.132 0.000 0.249 261 V C 2.389 178.485 176.094 0.004 0.000 1.057 261 V CA 2.406 64.781 62.300 0.125 0.000 1.032 261 V CB -1.055 30.823 31.823 0.092 0.000 0.645 261 V HN 0.831 nan 8.190 nan 0.000 0.447 262 L N -0.247 120.970 121.223 -0.010 0.000 2.191 262 L HA -0.166 4.095 4.340 -0.132 0.000 0.212 262 L C 2.300 179.143 176.870 -0.044 0.000 1.103 262 L CA 1.270 56.082 54.840 -0.046 0.000 0.769 262 L CB -0.688 41.367 42.059 -0.006 0.000 0.908 262 L HN 0.376 nan 8.230 nan 0.000 0.438 263 D N -0.341 120.046 120.400 -0.020 0.000 2.123 263 D HA -0.187 4.373 4.640 -0.132 0.000 0.200 263 D C 2.066 178.330 176.300 -0.059 0.000 0.976 263 D CA 1.076 55.064 54.000 -0.021 0.000 0.831 263 D CB -0.011 40.779 40.800 -0.017 0.000 0.974 263 D HN 0.153 nan 8.370 nan 0.000 0.469 264 M N 0.276 119.816 119.600 -0.100 0.000 2.213 264 M HA -0.098 4.303 4.480 -0.132 0.000 0.263 264 M C 1.900 178.086 176.300 -0.189 0.000 1.062 264 M CA 1.045 56.236 55.300 -0.182 0.000 1.105 264 M CB -0.388 32.005 32.600 -0.345 0.000 1.385 264 M HN 0.007 nan 8.290 nan 0.000 0.417 265 C N -0.419 118.729 119.300 -0.253 0.000 2.446 265 C HA -0.008 4.373 4.460 -0.132 0.000 0.277 265 C C 2.835 177.737 174.990 -0.146 0.000 1.275 265 C CA 0.959 59.682 59.018 -0.492 0.000 1.727 265 C CB -1.679 25.600 27.740 -0.769 0.000 2.010 265 C HN 0.692 nan 8.230 nan 0.000 0.486 266 A N 0.282 123.089 122.820 -0.020 0.000 2.015 266 A HA 0.143 4.383 4.320 -0.132 0.000 0.219 266 A C 2.296 179.952 177.584 0.120 0.000 1.163 266 A CA 1.795 53.897 52.037 0.108 0.000 0.646 266 A CB -0.622 18.461 19.000 0.138 0.000 0.806 266 A HN 0.564 nan 8.150 nan 0.000 0.448 267 A N -0.402 122.447 122.820 0.049 0.000 1.898 267 A HA 0.008 4.248 4.320 -0.132 0.000 0.216 267 A C 2.161 179.764 177.584 0.032 0.000 1.181 267 A CA 1.346 53.416 52.037 0.054 0.000 0.620 267 A CB -0.490 18.544 19.000 0.056 0.000 0.819 267 A HN 0.497 nan 8.150 nan 0.000 0.442 268 L N -0.607 120.621 121.223 0.009 0.000 2.056 268 L HA -0.159 4.102 4.340 -0.132 0.000 0.207 268 L C 2.608 179.504 176.870 0.044 0.000 1.078 268 L CA 2.000 56.850 54.840 0.015 0.000 0.749 268 L CB -0.339 41.770 42.059 0.083 0.000 0.901 268 L HN 0.516 nan 8.230 nan 0.000 0.433 269 K N 0.011 120.509 120.400 0.162 0.000 2.044 269 K HA -0.307 3.934 4.320 -0.132 0.000 0.210 269 K C 1.926 178.523 176.600 -0.005 0.000 1.049 269 K CA 2.130 58.473 56.287 0.093 0.000 0.927 269 K CB -0.010 32.601 32.500 0.186 0.000 0.713 269 K HN 0.172 nan 8.250 nan 0.000 0.443 270 E N 0.688 120.920 120.200 0.053 0.000 2.106 270 E HA -0.096 4.174 4.350 -0.132 0.000 0.192 270 E C 1.980 178.589 176.600 0.015 0.000 0.984 270 E CA 0.920 57.359 56.400 0.065 0.000 0.806 270 E CB -0.074 29.732 29.700 0.177 0.000 0.750 270 E HN 0.315 nan 8.360 nan 0.000 0.458 271 L N -0.105 121.110 121.223 -0.014 0.000 2.083 271 L HA -0.186 4.074 4.340 -0.132 0.000 0.209 271 L C 2.314 179.100 176.870 -0.140 0.000 1.083 271 L CA 0.874 55.689 54.840 -0.041 0.000 0.752 271 L CB -0.321 41.690 42.059 -0.080 0.000 0.899 271 L HN 0.233 nan 8.230 nan 0.000 0.433 272 L N -1.086 119.968 121.223 -0.282 0.000 2.056 272 L HA -0.209 4.052 4.340 -0.132 0.000 0.207 272 L C 2.638 179.088 176.870 -0.701 0.000 1.078 272 L CA 1.275 55.741 54.840 -0.623 0.000 0.749 272 L CB -0.374 41.154 42.059 -0.886 0.000 0.901 272 L HN 0.333 nan 8.230 nan 0.000 0.433 273 Q N -0.275 119.305 119.800 -0.366 0.000 2.020 273 Q HA -0.108 4.153 4.340 -0.132 0.000 0.198 273 Q C 1.716 177.691 176.000 -0.041 0.000 0.974 273 Q CA 1.332 57.060 55.803 -0.125 0.000 0.829 273 Q CB 0.026 28.759 28.738 -0.008 0.000 0.894 273 Q HN 0.464 nan 8.270 nan 0.000 0.433 274 N N -0.518 118.171 118.700 -0.019 0.000 2.373 274 N HA 0.111 4.771 4.740 -0.132 0.000 0.181 274 N C 0.501 176.034 175.510 0.038 0.000 1.082 274 N CA 0.964 54.033 53.050 0.032 0.000 0.885 274 N CB 0.774 39.304 38.487 0.072 0.000 0.977 274 N HN 0.275 nan 8.380 nan 0.000 0.462 275 G N 0.924 109.731 108.800 0.011 0.000 2.828 275 G HA2 -0.278 3.603 3.960 -0.132 0.000 0.463 275 G HA3 -0.278 3.603 3.960 -0.132 0.000 0.463 275 G C 0.507 175.480 174.900 0.122 0.000 1.394 275 G CA 0.037 45.161 45.100 0.041 0.000 0.862 275 G HN 0.143 nan 8.290 nan 0.000 0.540 276 M N 0.297 119.991 119.600 0.156 0.000 2.510 276 M HA 0.178 4.579 4.480 -0.132 0.000 0.256 276 M C 1.086 177.469 176.300 0.137 0.000 1.132 276 M CA 1.039 56.518 55.300 0.298 0.000 1.105 276 M CB -0.202 32.592 32.600 0.323 0.000 1.375 276 M HN 0.726 nan 8.290 nan 0.000 0.477 277 N N 0.810 119.549 118.700 0.064 0.000 2.746 277 N HA -0.162 4.498 4.740 -0.132 0.000 0.250 277 N C 0.557 176.038 175.510 -0.049 0.000 1.055 277 N CA -0.114 52.937 53.050 0.001 0.000 0.699 277 N CB -1.545 36.937 38.487 -0.007 0.000 0.919 277 N HN 0.649 nan 8.380 nan 0.000 0.548 278 G N -0.762 108.025 108.800 -0.022 0.000 2.189 278 G HA2 -0.408 3.473 3.960 -0.132 0.000 0.267 278 G HA3 -0.408 3.473 3.960 -0.132 0.000 0.267 278 G C 0.316 175.172 174.900 -0.074 0.000 0.975 278 G CA 0.915 45.994 45.100 -0.036 0.000 0.644 278 G HN 0.556 nan 8.290 nan 0.000 0.537 279 R N 0.467 120.884 120.500 -0.140 0.000 2.577 279 R HA 0.579 4.839 4.340 -0.132 0.000 0.269 279 R C 0.584 176.890 176.300 0.011 0.000 1.084 279 R CA 0.407 56.357 56.100 -0.249 0.000 1.163 279 R CB 0.634 30.433 30.300 -0.834 0.000 1.100 279 R HN 0.386 nan 8.270 nan 0.000 0.547 280 T N -1.524 113.076 114.554 0.077 0.000 2.885 280 T HA 0.596 4.867 4.350 -0.132 0.000 0.285 280 T C 0.014 174.962 174.700 0.413 0.000 1.019 280 T CA -0.817 61.415 62.100 0.220 0.000 1.010 280 T CB 1.018 69.966 68.868 0.134 0.000 1.022 280 T HN 0.347 nan 8.240 nan 0.000 0.466 281 I N 3.231 123.993 120.570 0.320 0.000 2.382 281 I HA 0.321 4.411 4.170 -0.132 0.000 0.286 281 I C 0.221 176.308 176.117 -0.050 0.000 1.002 281 I CA -1.024 60.351 61.300 0.125 0.000 1.135 281 I CB 1.296 39.203 38.000 -0.155 0.000 1.288 281 I HN 0.763 nan 8.210 nan 0.000 0.448 282 L N 6.916 128.073 121.223 -0.110 0.000 3.678 282 L HA -0.300 3.961 4.340 -0.132 0.000 0.425 282 L C 1.239 177.980 176.870 -0.216 0.000 1.240 282 L CA 0.758 55.500 54.840 -0.162 0.000 0.876 282 L CB -1.766 40.057 42.059 -0.393 0.000 1.766 282 L HN 1.148 nan 8.230 nan 0.000 0.917 283 G N -1.190 107.628 108.800 0.030 0.000 2.184 283 G HA2 -0.343 3.538 3.960 -0.132 0.000 0.264 283 G HA3 -0.343 3.538 3.960 -0.132 0.000 0.264 283 G C 0.263 175.185 174.900 0.037 0.000 0.975 283 G CA 0.588 45.748 45.100 0.100 0.000 0.642 283 G HN 0.711 nan 8.290 nan 0.000 0.536 284 S N -0.281 115.445 115.700 0.043 0.000 2.525 284 S HA 0.618 5.009 4.470 -0.132 0.000 0.290 284 S C 1.574 176.256 174.600 0.137 0.000 1.152 284 S CA 0.837 59.089 58.200 0.086 0.000 1.072 284 S CB 1.352 64.632 63.200 0.133 0.000 1.027 284 S HN 0.980 nan 8.310 nan 0.000 0.500 285 T N 2.275 116.880 114.554 0.086 0.000 3.100 285 T HA 0.276 4.547 4.350 -0.132 0.000 0.253 285 T C 0.389 175.136 174.700 0.078 0.000 1.118 285 T CA 0.117 62.269 62.100 0.087 0.000 1.058 285 T CB -0.284 68.616 68.868 0.053 0.000 0.953 285 T HN 0.432 nan 8.240 nan 0.000 0.515 286 I N 0.260 120.855 120.570 0.043 0.000 3.002 286 I HA 0.522 4.613 4.170 -0.132 0.000 0.310 286 I C -1.373 174.688 176.117 -0.093 0.000 1.087 286 I CA -1.988 59.303 61.300 -0.014 0.000 1.017 286 I CB 2.119 40.083 38.000 -0.060 0.000 1.226 286 I HN 0.062 nan 8.210 nan 0.000 0.443 287 L N 4.809 125.955 121.223 -0.128 0.000 2.281 287 L HA 0.369 4.629 4.340 -0.132 0.000 0.285 287 L C -0.065 176.455 176.870 -0.584 0.000 1.074 287 L CA -0.439 54.234 54.840 -0.279 0.000 0.817 287 L CB 0.337 42.395 42.059 -0.001 0.000 1.168 287 L HN 0.449 nan 8.230 nan 0.000 0.434 288 E N 3.137 122.544 120.200 -1.322 0.000 2.289 288 E HA 0.052 4.323 4.350 -0.132 0.000 0.278 288 E C -0.190 176.082 176.600 -0.547 0.000 1.032 288 E CA -0.030 55.754 56.400 -1.027 0.000 0.854 288 E CB 1.539 30.340 29.700 -1.498 0.000 1.046 288 E HN 0.560 nan 8.360 nan 0.000 0.409 289 D N 1.562 121.766 120.400 -0.326 0.000 2.535 289 D HA 0.002 4.563 4.640 -0.132 0.000 0.229 289 D C 0.099 176.298 176.300 -0.168 0.000 1.238 289 D CA -0.022 53.862 54.000 -0.192 0.000 0.824 289 D CB 0.149 40.818 40.800 -0.218 0.000 1.045 289 D HN 0.306 nan 8.370 nan 0.000 0.500 290 E N 0.016 120.080 120.200 -0.227 0.000 2.496 290 E HA 0.182 4.452 4.350 -0.132 0.000 0.202 290 E C -0.783 175.538 176.600 -0.464 0.000 1.021 290 E CA -0.295 55.909 56.400 -0.327 0.000 1.015 290 E CB 0.314 29.772 29.700 -0.403 0.000 1.102 290 E HN 0.176 nan 8.360 nan 0.000 0.452 291 F N 1.010 120.916 119.950 -0.073 0.000 2.477 291 F HA 0.167 4.616 4.527 -0.130 0.000 0.335 291 F C 0.965 176.793 175.800 0.046 0.000 1.130 291 F CA -1.035 56.974 58.000 0.015 0.000 0.948 291 F CB 1.482 40.544 39.000 0.104 0.000 1.154 291 F HN -0.198 nan 8.300 nan 0.000 0.439 292 T N 0.410 115.092 114.554 0.213 0.000 2.828 292 T HA 0.243 4.514 4.350 -0.132 0.000 0.290 292 T C -1.969 172.862 174.700 0.219 0.000 1.019 292 T CA -1.730 60.482 62.100 0.187 0.000 1.031 292 T CB 1.354 70.326 68.868 0.173 0.000 1.001 292 T HN 0.248 nan 8.240 nan 0.000 0.531 293 P HA -0.107 nan 4.420 nan 0.000 0.216 293 P C 1.207 178.601 177.300 0.157 0.000 1.154 293 P CA 0.996 64.183 63.100 0.145 0.000 0.865 293 P CB -0.156 31.615 31.700 0.119 0.000 0.789 294 F N 0.678 120.667 119.950 0.066 0.000 2.134 294 F HA -0.195 4.253 4.527 -0.132 0.000 0.299 294 F C 1.705 177.551 175.800 0.076 0.000 1.097 294 F CA 1.627 59.664 58.000 0.062 0.000 1.264 294 F CB -0.525 38.515 39.000 0.066 0.000 1.001 294 F HN -0.168 nan 8.300 nan 0.000 0.479 295 D N 0.066 120.641 120.400 0.293 0.000 2.104 295 D HA -0.177 4.384 4.640 -0.132 0.000 0.194 295 D C 2.550 178.919 176.300 0.115 0.000 0.994 295 D CA 1.639 55.767 54.000 0.212 0.000 0.830 295 D CB -0.729 40.248 40.800 0.295 0.000 0.959 295 D HN 0.238 nan 8.370 nan 0.000 0.452 296 V N 0.662 120.647 119.914 0.118 0.000 2.295 296 V HA -0.207 3.834 4.120 -0.132 0.000 0.246 296 V C 2.677 178.744 176.094 -0.045 0.000 1.049 296 V CA 1.069 63.389 62.300 0.034 0.000 1.024 296 V CB -0.434 31.419 31.823 0.050 0.000 0.648 296 V HN 0.053 nan 8.190 nan 0.000 0.447 297 V N 0.008 119.870 119.914 -0.087 0.000 2.287 297 V HA -0.302 3.738 4.120 -0.132 0.000 0.248 297 V C 2.568 178.542 176.094 -0.199 0.000 1.053 297 V CA 2.542 64.754 62.300 -0.147 0.000 1.027 297 V CB -0.792 30.928 31.823 -0.172 0.000 0.646 297 V HN 0.514 nan 8.190 nan 0.000 0.447 298 R N -0.198 120.118 120.500 -0.305 0.000 2.081 298 R HA -0.194 4.067 4.340 -0.132 0.000 0.235 298 R C 2.177 178.396 176.300 -0.135 0.000 1.131 298 R CA 1.808 57.734 56.100 -0.290 0.000 0.960 298 R CB -0.124 29.945 30.300 -0.386 0.000 0.856 298 R HN 0.588 nan 8.270 nan 0.000 0.436 299 Q N -1.060 118.690 119.800 -0.083 0.000 2.392 299 Q HA 0.092 4.352 4.340 -0.132 0.000 0.203 299 Q C 0.099 176.076 176.000 -0.038 0.000 0.917 299 Q CA -0.132 55.649 55.803 -0.037 0.000 0.939 299 Q CB 0.801 29.549 28.738 0.017 0.000 1.063 299 Q HN 0.314 nan 8.270 nan 0.000 0.516 300 C N 0.000 119.267 119.300 -0.056 0.000 2.653 300 C HA 0.000 4.381 4.460 -0.132 0.000 0.325 300 C CA 0.000 58.988 59.018 -0.050 0.000 1.963 300 C CB 0.000 27.707 27.740 -0.054 0.000 2.134 300 C HN 0.000 nan 8.230 nan 0.000 0.568