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 1e2e_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRGALIVLEG VDRAGKSTQS RKLVEALCAA GHRAELLRFP ERSTEIGKLL DATA SEQUENCE SSYLQKKSDV EDHSVHLLFS ANRWEQVPLI KEKLSQGVTL VVDRYAFSGV DATA SEQUENCE AFTGAKENFS LDWCKQPDVG LPKPDLVLFL QLQLADAAKR GAFGHERYEN DATA SEQUENCE GAFQERALRC FHQLMKDTTL NWKMVDASKS IEAVHEDIRV LSEDAIATAT DATA SEQUENCE EKPLGELWK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.303 176.300 0.005 0.000 0.893 4 R CA 0.000 56.104 56.100 0.007 0.000 0.921 4 R CB 0.000 30.306 30.300 0.010 0.000 0.687 5 R N 1.265 121.765 120.500 -0.001 0.000 2.811 5 R HA 0.492 4.831 4.340 -0.001 0.000 0.265 5 R C 0.696 176.989 176.300 -0.012 0.000 1.026 5 R CA 0.616 56.712 56.100 -0.007 0.000 1.142 5 R CB 0.603 30.896 30.300 -0.011 0.000 1.027 5 R HN 1.071 nan 8.270 nan 0.000 0.465 6 G N -0.174 108.615 108.800 -0.019 0.000 2.616 6 G HA2 0.459 4.419 3.960 -0.001 0.000 0.268 6 G HA3 0.459 4.419 3.960 -0.001 0.000 0.268 6 G C -0.814 174.053 174.900 -0.055 0.000 1.213 6 G CA -0.506 44.573 45.100 -0.035 0.000 0.926 6 G HN 0.854 nan 8.290 nan 0.000 0.523 7 A N -0.744 122.028 122.820 -0.080 0.000 2.282 7 A HA 0.635 4.955 4.320 -0.001 0.000 0.319 7 A C -0.674 176.848 177.584 -0.103 0.000 1.121 7 A CA -0.545 51.437 52.037 -0.091 0.000 0.836 7 A CB 1.408 20.343 19.000 -0.107 0.000 1.146 7 A HN 0.985 nan 8.150 nan 0.000 0.494 8 L N 2.582 123.735 121.223 -0.117 0.000 2.277 8 L HA 0.587 4.926 4.340 -0.001 0.000 0.284 8 L C -1.045 175.721 176.870 -0.172 0.000 1.028 8 L CA 0.060 54.808 54.840 -0.152 0.000 0.835 8 L CB 0.093 42.047 42.059 -0.176 0.000 1.215 8 L HN 0.518 nan 8.230 nan 0.000 0.425 9 I N 5.567 126.041 120.570 -0.161 0.000 2.378 9 I HA 0.420 4.589 4.170 -0.001 0.000 0.291 9 I C -0.644 175.382 176.117 -0.152 0.000 0.992 9 I CA -0.878 60.332 61.300 -0.150 0.000 1.154 9 I CB 1.887 39.816 38.000 -0.118 0.000 1.315 9 I HN 0.212 nan 8.210 nan 0.000 0.448 10 V N 7.249 127.069 119.914 -0.156 0.000 2.483 10 V HA 0.413 4.533 4.120 -0.001 0.000 0.295 10 V C -0.256 175.804 176.094 -0.056 0.000 1.035 10 V CA -0.616 61.624 62.300 -0.099 0.000 0.896 10 V CB 2.003 33.794 31.823 -0.053 0.000 0.986 10 V HN 0.382 nan 8.190 nan 0.000 0.447 11 L N 5.146 126.367 121.223 -0.004 0.000 2.307 11 L HA 0.643 4.983 4.340 -0.001 0.000 0.284 11 L C 0.144 177.042 176.870 0.048 0.000 1.023 11 L CA 0.174 55.011 54.840 -0.006 0.000 0.810 11 L CB 1.430 43.477 42.059 -0.021 0.000 1.231 11 L HN 0.561 nan 8.230 nan 0.000 0.423 12 E N 1.306 121.517 120.200 0.018 0.000 2.378 12 E HA 0.914 5.264 4.350 -0.001 0.000 0.265 12 E C -0.476 175.906 176.600 -0.364 0.000 0.932 12 E CA -0.750 55.667 56.400 0.028 0.000 0.795 12 E CB 2.482 32.343 29.700 0.268 0.000 1.296 12 E HN 0.635 nan 8.360 nan 0.000 0.438 13 G N -0.688 107.778 108.800 -0.556 0.000 2.339 13 G HA2 0.260 4.220 3.960 -0.001 0.000 0.302 13 G HA3 0.260 4.220 3.960 -0.001 0.000 0.302 13 G C -0.497 174.227 174.900 -0.295 0.000 1.425 13 G CA -0.337 44.183 45.100 -0.966 0.000 0.899 13 G HN 0.422 nan 8.290 nan 0.000 0.619 14 V N -1.178 118.661 119.914 -0.126 0.000 3.319 14 V HA 0.507 4.626 4.120 -0.001 0.000 0.303 14 V C 0.334 176.530 176.094 0.171 0.000 1.094 14 V CA -0.561 61.865 62.300 0.210 0.000 1.106 14 V CB 0.548 32.508 31.823 0.228 0.000 1.099 14 V HN 0.647 nan 8.190 nan 0.000 0.476 15 D N 0.851 121.427 120.400 0.292 0.000 2.506 15 D HA 0.183 4.823 4.640 -0.001 0.000 0.234 15 D C 0.988 177.346 176.300 0.097 0.000 1.143 15 D CA 0.792 54.915 54.000 0.205 0.000 0.871 15 D CB -0.055 40.928 40.800 0.305 0.000 1.190 15 D HN 0.733 nan 8.370 nan 0.000 0.459 16 R N 0.601 121.126 120.500 0.042 0.000 3.989 16 R HA -0.248 4.092 4.340 -0.001 0.000 0.377 16 R C 1.163 177.448 176.300 -0.024 0.000 1.158 16 R CA 0.999 57.094 56.100 -0.007 0.000 1.035 16 R CB -1.860 28.414 30.300 -0.043 0.000 1.557 16 R HN 0.479 nan 8.270 nan 0.000 0.551 17 A N 0.068 122.869 122.820 -0.031 0.000 2.168 17 A HA 0.370 4.690 4.320 -0.001 0.000 0.215 17 A C 1.749 179.295 177.584 -0.064 0.000 1.152 17 A CA 1.419 53.415 52.037 -0.069 0.000 0.716 17 A CB -0.031 18.885 19.000 -0.140 0.000 0.794 17 A HN 1.069 nan 8.150 nan 0.000 0.465 18 G N -1.085 107.689 108.800 -0.044 0.000 2.143 18 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.175 18 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.175 18 G C 0.748 175.626 174.900 -0.036 0.000 1.004 18 G CA 0.511 45.589 45.100 -0.035 0.000 0.671 18 G HN 0.465 nan 8.290 nan 0.000 0.512 19 K N 0.546 120.922 120.400 -0.039 0.000 2.063 19 K HA -0.036 4.284 4.320 -0.001 0.000 0.208 19 K C 2.626 179.217 176.600 -0.015 0.000 1.048 19 K CA 1.805 58.073 56.287 -0.031 0.000 0.928 19 K CB -0.199 32.291 32.500 -0.018 0.000 0.713 19 K HN 0.343 nan 8.250 nan 0.000 0.442 20 S N 0.279 115.973 115.700 -0.011 0.000 2.371 20 S HA -0.093 4.376 4.470 -0.001 0.000 0.224 20 S C 2.050 176.639 174.600 -0.018 0.000 1.029 20 S CA 1.502 59.695 58.200 -0.012 0.000 0.978 20 S CB -0.299 62.896 63.200 -0.008 0.000 0.833 20 S HN 0.311 nan 8.310 nan 0.000 0.466 21 T N 2.567 117.109 114.554 -0.020 0.000 2.684 21 T HA -0.104 4.246 4.350 -0.001 0.000 0.267 21 T C 1.940 176.625 174.700 -0.025 0.000 1.036 21 T CA 1.119 63.203 62.100 -0.027 0.000 1.148 21 T CB -0.285 68.567 68.868 -0.027 0.000 0.863 21 T HN 0.294 nan 8.240 nan 0.000 0.436 22 Q N 1.087 120.882 119.800 -0.009 0.000 2.119 22 Q HA -0.049 4.291 4.340 -0.001 0.000 0.201 22 Q C 2.814 178.828 176.000 0.022 0.000 0.972 22 Q CA 1.542 57.358 55.803 0.021 0.000 0.847 22 Q CB -0.683 28.069 28.738 0.023 0.000 0.903 22 Q HN 0.719 nan 8.270 nan 0.000 0.433 23 S N 0.972 116.671 115.700 -0.002 0.000 2.356 23 S HA -0.146 4.324 4.470 -0.001 0.000 0.223 23 S C 1.977 176.571 174.600 -0.011 0.000 1.032 23 S CA 0.894 59.090 58.200 -0.008 0.000 1.005 23 S CB -0.334 62.857 63.200 -0.016 0.000 0.867 23 S HN 0.289 nan 8.310 nan 0.000 0.449 24 R N 1.436 121.923 120.500 -0.022 0.000 2.092 24 R HA 0.080 4.420 4.340 -0.001 0.000 0.231 24 R C 2.574 178.851 176.300 -0.038 0.000 1.119 24 R CA 1.414 57.495 56.100 -0.031 0.000 0.970 24 R CB -0.260 30.017 30.300 -0.039 0.000 0.864 24 R HN 0.484 nan 8.270 nan 0.000 0.440 25 K N 0.422 120.787 120.400 -0.058 0.000 2.148 25 K HA -0.113 4.207 4.320 -0.001 0.000 0.204 25 K C 2.010 178.611 176.600 0.002 0.000 1.050 25 K CA 0.738 56.944 56.287 -0.136 0.000 0.942 25 K CB -0.135 32.184 32.500 -0.302 0.000 0.724 25 K HN 0.024 nan 8.250 nan 0.000 0.446 26 L N 1.003 122.286 121.223 0.099 0.000 2.017 26 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 26 L C 1.969 178.883 176.870 0.074 0.000 1.073 26 L CA 1.507 56.434 54.840 0.143 0.000 0.745 26 L CB -0.430 41.670 42.059 0.067 0.000 0.894 26 L HN -0.128 nan 8.230 nan 0.000 0.432 27 V N 0.073 120.003 119.914 0.027 0.000 2.287 27 V HA -0.334 3.786 4.120 -0.001 0.000 0.248 27 V C 2.563 178.673 176.094 0.026 0.000 1.053 27 V CA 2.179 64.486 62.300 0.012 0.000 1.027 27 V CB -0.707 31.111 31.823 -0.008 0.000 0.646 27 V HN 0.525 nan 8.190 nan 0.000 0.447 28 E N 0.155 120.365 120.200 0.016 0.000 2.049 28 E HA -0.269 4.081 4.350 -0.001 0.000 0.198 28 E C 2.332 178.960 176.600 0.047 0.000 1.007 28 E CA 1.532 57.940 56.400 0.013 0.000 0.809 28 E CB -0.400 29.286 29.700 -0.024 0.000 0.749 28 E HN 0.606 nan 8.360 nan 0.000 0.450 29 A N 1.047 123.924 122.820 0.095 0.000 1.933 29 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 29 A C 2.208 179.859 177.584 0.113 0.000 1.175 29 A CA 1.113 53.231 52.037 0.136 0.000 0.628 29 A CB -0.623 18.534 19.000 0.261 0.000 0.814 29 A HN 0.132 nan 8.150 nan 0.000 0.444 30 L N -0.980 120.309 121.223 0.109 0.000 2.056 30 L HA -0.234 4.105 4.340 -0.001 0.000 0.207 30 L C 2.723 179.690 176.870 0.162 0.000 1.078 30 L CA 1.284 56.217 54.840 0.155 0.000 0.749 30 L CB -0.760 41.337 42.059 0.063 0.000 0.901 30 L HN 0.476 nan 8.230 nan 0.000 0.433 31 C N -0.132 119.223 119.300 0.091 0.000 2.446 31 C HA -0.099 4.360 4.460 -0.001 0.000 0.277 31 C C 3.093 178.106 174.990 0.039 0.000 1.275 31 C CA 0.698 59.753 59.018 0.062 0.000 1.727 31 C CB -0.990 26.771 27.740 0.034 0.000 2.010 31 C HN 0.604 nan 8.230 nan 0.000 0.486 32 A N 0.018 122.862 122.820 0.039 0.000 2.067 32 A HA 0.222 4.542 4.320 -0.001 0.000 0.219 32 A C 2.019 179.609 177.584 0.009 0.000 1.158 32 A CA 1.614 53.664 52.037 0.021 0.000 0.661 32 A CB -0.436 18.580 19.000 0.027 0.000 0.801 32 A HN 0.596 nan 8.150 nan 0.000 0.452 33 A N -1.663 121.168 122.820 0.017 0.000 2.337 33 A HA 0.453 4.773 4.320 -0.001 0.000 0.227 33 A C 1.588 179.077 177.584 -0.158 0.000 1.259 33 A CA 0.930 52.949 52.037 -0.030 0.000 0.870 33 A CB -0.970 18.050 19.000 0.033 0.000 0.927 33 A HN 1.761 nan 8.150 nan 0.000 0.497 34 G N -0.848 107.886 108.800 -0.110 0.000 2.159 34 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.256 34 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.256 34 G C 0.164 174.959 174.900 -0.175 0.000 0.977 34 G CA 0.314 45.332 45.100 -0.137 0.000 0.652 34 G HN 0.673 nan 8.290 nan 0.000 0.531 35 H N 0.041 119.107 119.070 -0.006 0.000 2.546 35 H HA 0.411 4.966 4.556 -0.000 0.000 0.365 35 H C 0.844 176.167 175.328 -0.009 0.000 1.220 35 H CA -0.103 55.940 56.048 -0.008 0.000 1.386 35 H CB 0.604 30.360 29.762 -0.010 0.000 1.510 35 H HN 0.206 nan 8.280 nan 0.000 0.591 36 R N 0.705 121.286 120.500 0.134 0.000 2.202 36 R HA 0.542 4.881 4.340 -0.001 0.000 0.334 36 R C -0.645 175.687 176.300 0.053 0.000 1.036 36 R CA -0.366 55.773 56.100 0.065 0.000 0.878 36 R CB 0.786 31.110 30.300 0.040 0.000 1.067 36 R HN 0.603 nan 8.270 nan 0.000 0.457 37 A N 3.156 125.996 122.820 0.034 0.000 2.556 37 A HA 0.606 4.926 4.320 -0.001 0.000 0.294 37 A C -1.130 176.451 177.584 -0.006 0.000 1.091 37 A CA -0.769 51.270 52.037 0.004 0.000 0.704 37 A CB 1.887 20.889 19.000 0.003 0.000 1.300 37 A HN 0.660 nan 8.150 nan 0.000 0.406 38 E N -0.159 120.028 120.200 -0.022 0.000 2.390 38 E HA 0.419 4.769 4.350 -0.001 0.000 0.277 38 E C -1.822 174.754 176.600 -0.041 0.000 0.939 38 E CA -0.924 55.460 56.400 -0.027 0.000 0.769 38 E CB 2.513 32.197 29.700 -0.028 0.000 1.251 38 E HN 0.494 nan 8.360 nan 0.000 0.450 39 L N 2.703 123.899 121.223 -0.044 0.000 2.292 39 L HA 0.464 4.804 4.340 -0.001 0.000 0.284 39 L C -1.447 175.373 176.870 -0.084 0.000 1.065 39 L CA -0.013 54.793 54.840 -0.058 0.000 0.806 39 L CB 0.468 42.496 42.059 -0.050 0.000 1.175 39 L HN 0.427 nan 8.230 nan 0.000 0.431 40 L N 5.020 126.178 121.223 -0.108 0.000 2.354 40 L HA 0.952 5.292 4.340 -0.001 0.000 0.264 40 L C -0.055 176.674 176.870 -0.234 0.000 1.008 40 L CA -0.813 53.911 54.840 -0.193 0.000 0.819 40 L CB 1.716 43.650 42.059 -0.210 0.000 1.339 40 L HN 0.651 nan 8.230 nan 0.000 0.420 41 R N 1.369 121.636 120.500 -0.388 0.000 2.725 41 R HA 0.853 5.193 4.340 -0.001 0.000 0.277 41 R C -1.874 174.061 176.300 -0.609 0.000 0.987 41 R CA -0.496 55.415 56.100 -0.316 0.000 0.901 41 R CB 1.603 31.810 30.300 -0.155 0.000 1.207 41 R HN 0.419 nan 8.270 nan 0.000 0.463 42 F N 2.502 122.503 119.950 0.085 0.000 2.540 42 F HA 0.670 5.196 4.527 -0.000 0.000 0.317 42 F C -1.814 174.061 175.800 0.126 0.000 1.104 42 F CA -2.615 55.451 58.000 0.111 0.000 0.913 42 F CB 2.688 41.760 39.000 0.120 0.000 1.170 42 F HN 0.442 nan 8.300 nan 0.000 0.450 43 P HA 0.053 nan 4.420 nan 0.000 0.272 43 P C -0.814 176.574 177.300 0.146 0.000 1.223 43 P CA -0.231 63.096 63.100 0.379 0.000 0.784 43 P CB 1.055 32.954 31.700 0.331 0.000 0.923 44 E N 1.994 122.257 120.200 0.106 0.000 1.993 44 E HA 0.110 4.460 4.350 -0.001 0.000 0.271 44 E C 0.642 177.253 176.600 0.018 0.000 1.008 44 E CA -0.176 56.200 56.400 -0.040 0.000 0.814 44 E CB -0.066 29.574 29.700 -0.099 0.000 1.098 44 E HN 0.182 nan 8.360 nan 0.000 0.407 45 R N 2.056 122.561 120.500 0.008 0.000 2.339 45 R HA -0.017 4.323 4.340 -0.001 0.000 0.199 45 R C 1.240 177.542 176.300 0.003 0.000 1.018 45 R CA 0.986 57.093 56.100 0.012 0.000 1.036 45 R CB 0.070 30.379 30.300 0.015 0.000 0.899 45 R HN 0.516 nan 8.270 nan 0.000 0.473 46 S N -0.557 115.141 115.700 -0.002 0.000 2.548 46 S HA -0.033 4.437 4.470 -0.001 0.000 0.215 46 S C 1.145 175.747 174.600 0.004 0.000 0.976 46 S CA -0.010 58.188 58.200 -0.002 0.000 0.908 46 S CB -0.036 63.158 63.200 -0.009 0.000 0.781 46 S HN 0.253 nan 8.310 nan 0.000 0.519 47 T N 0.042 114.602 114.554 0.011 0.000 2.810 47 T HA 0.396 4.745 4.350 -0.001 0.000 0.277 47 T C 0.828 175.534 174.700 0.009 0.000 0.973 47 T CA -0.563 61.546 62.100 0.016 0.000 0.949 47 T CB 0.658 69.545 68.868 0.031 0.000 1.075 47 T HN 0.215 nan 8.240 nan 0.000 0.537 48 E N -0.081 120.124 120.200 0.009 0.000 2.077 48 E HA -0.059 4.290 4.350 -0.001 0.000 0.193 48 E C 2.067 178.664 176.600 -0.006 0.000 0.989 48 E CA 1.046 57.447 56.400 0.002 0.000 0.800 48 E CB -0.418 29.284 29.700 0.004 0.000 0.746 48 E HN 0.591 nan 8.360 nan 0.000 0.452 49 I N 1.207 121.775 120.570 -0.003 0.000 2.163 49 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 49 I C 2.603 178.694 176.117 -0.042 0.000 1.085 49 I CA 1.362 62.648 61.300 -0.023 0.000 1.347 49 I CB -0.620 37.374 38.000 -0.009 0.000 1.044 49 I HN 0.187 nan 8.210 nan 0.000 0.408 50 G N 0.660 109.452 108.800 -0.014 0.000 2.450 50 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.220 50 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.220 50 G C 1.723 176.608 174.900 -0.024 0.000 1.130 50 G CA 0.770 45.860 45.100 -0.016 0.000 0.760 50 G HN 0.336 nan 8.290 nan 0.000 0.557 51 K N -0.204 120.187 120.400 -0.015 0.000 2.097 51 K HA 0.137 4.457 4.320 -0.001 0.000 0.205 51 K C 2.436 179.026 176.600 -0.017 0.000 1.050 51 K CA 0.532 56.812 56.287 -0.011 0.000 0.938 51 K CB -0.209 32.288 32.500 -0.005 0.000 0.718 51 K HN 0.277 nan 8.250 nan 0.000 0.442 52 L N 0.660 121.864 121.223 -0.032 0.000 2.093 52 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 52 L C 2.206 179.047 176.870 -0.050 0.000 1.085 52 L CA 1.008 55.827 54.840 -0.035 0.000 0.755 52 L CB -0.434 41.593 42.059 -0.054 0.000 0.904 52 L HN 0.176 nan 8.230 nan 0.000 0.435 53 L N -1.086 120.067 121.223 -0.116 0.000 2.093 53 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 53 L C 2.827 179.682 176.870 -0.025 0.000 1.085 53 L CA 1.070 55.793 54.840 -0.194 0.000 0.755 53 L CB -0.391 41.433 42.059 -0.391 0.000 0.904 53 L HN 0.218 nan 8.230 nan 0.000 0.435 54 S N -1.045 114.652 115.700 -0.006 0.000 2.383 54 S HA -0.194 4.276 4.470 -0.001 0.000 0.227 54 S C 2.296 176.913 174.600 0.028 0.000 1.026 54 S CA 1.611 59.826 58.200 0.025 0.000 0.981 54 S CB -0.100 63.111 63.200 0.018 0.000 0.818 54 S HN 0.423 nan 8.310 nan 0.000 0.472 55 S N -0.339 115.377 115.700 0.027 0.000 2.356 55 S HA -0.166 4.304 4.470 -0.001 0.000 0.223 55 S C 1.734 176.361 174.600 0.044 0.000 1.032 55 S CA 1.546 59.763 58.200 0.028 0.000 1.005 55 S CB -0.820 62.395 63.200 0.025 0.000 0.867 55 S HN 0.737 nan 8.310 nan 0.000 0.449 56 Y N 1.933 122.197 120.300 -0.060 0.000 2.128 56 Y HA -0.092 4.457 4.550 -0.001 0.000 0.284 56 Y C 1.906 177.756 175.900 -0.084 0.000 1.154 56 Y CA 1.904 59.964 58.100 -0.067 0.000 1.149 56 Y CB -0.502 37.912 38.460 -0.077 0.000 0.976 56 Y HN 0.282 nan 8.280 nan 0.000 0.505 57 L N -0.223 120.943 121.223 -0.094 0.000 2.141 57 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 57 L C 2.207 178.964 176.870 -0.188 0.000 1.094 57 L CA 1.397 56.104 54.840 -0.221 0.000 0.763 57 L CB -0.508 41.544 42.059 -0.011 0.000 0.908 57 L HN 0.256 nan 8.230 nan 0.000 0.437 58 Q N 0.189 119.940 119.800 -0.081 0.000 2.482 58 Q HA -0.048 4.292 4.340 -0.001 0.000 0.209 58 Q C 0.078 176.036 176.000 -0.070 0.000 0.961 58 Q CA 0.087 55.881 55.803 -0.015 0.000 0.945 58 Q CB 0.253 28.996 28.738 0.009 0.000 1.012 58 Q HN 0.282 nan 8.270 nan 0.000 0.515 59 K N -0.715 119.590 120.400 -0.157 0.000 3.230 59 K HA -0.242 4.078 4.320 -0.001 0.000 0.285 59 K C 0.223 176.774 176.600 -0.081 0.000 1.196 59 K CA 0.786 56.979 56.287 -0.156 0.000 0.838 59 K CB -1.092 31.327 32.500 -0.134 0.000 1.262 59 K HN 0.201 nan 8.250 nan 0.000 0.492 60 K N 0.627 120.996 120.400 -0.053 0.000 2.418 60 K HA -0.005 4.315 4.320 -0.001 0.000 0.195 60 K C 0.739 177.335 176.600 -0.007 0.000 1.035 60 K CA 1.016 57.286 56.287 -0.028 0.000 1.003 60 K CB 0.325 32.814 32.500 -0.019 0.000 0.793 60 K HN 0.424 nan 8.250 nan 0.000 0.494 61 S N -0.450 115.255 115.700 0.007 0.000 2.570 61 S HA 0.338 4.807 4.470 -0.001 0.000 0.270 61 S C -1.648 173.011 174.600 0.099 0.000 1.149 61 S CA -1.180 57.049 58.200 0.047 0.000 0.837 61 S CB 2.475 65.713 63.200 0.063 0.000 1.124 61 S HN -0.088 nan 8.310 nan 0.000 0.465 62 D N 0.110 120.585 120.400 0.125 0.000 2.269 62 D HA 0.728 5.368 4.640 -0.001 0.000 0.244 62 D C -1.282 175.139 176.300 0.202 0.000 0.992 62 D CA -0.408 53.716 54.000 0.207 0.000 0.894 62 D CB 2.129 43.011 40.800 0.137 0.000 1.248 62 D HN 0.500 nan 8.370 nan 0.000 0.468 63 V N 2.370 122.427 119.914 0.238 0.000 2.733 63 V HA 0.159 4.279 4.120 -0.001 0.000 0.306 63 V C 0.158 176.285 176.094 0.056 0.000 1.084 63 V CA -1.036 61.294 62.300 0.049 0.000 0.905 63 V CB 1.867 33.592 31.823 -0.162 0.000 1.010 63 V HN 0.509 nan 8.190 nan 0.000 0.424 64 E N 2.912 123.161 120.200 0.082 0.000 2.568 64 E HA -0.094 4.255 4.350 -0.001 0.000 0.262 64 E C 0.503 177.189 176.600 0.143 0.000 0.961 64 E CA 0.283 56.763 56.400 0.132 0.000 0.945 64 E CB 0.855 30.638 29.700 0.139 0.000 0.924 64 E HN 0.678 nan 8.360 nan 0.000 0.467 65 D N 3.830 124.340 120.400 0.184 0.000 2.149 65 D HA -0.188 4.451 4.640 -0.001 0.000 0.198 65 D C 1.456 177.841 176.300 0.142 0.000 0.990 65 D CA 1.460 55.529 54.000 0.115 0.000 0.839 65 D CB -0.098 40.748 40.800 0.076 0.000 0.948 65 D HN 0.580 nan 8.370 nan 0.000 0.460 66 H N 0.104 119.383 119.070 0.348 0.000 2.299 66 H HA -0.042 4.514 4.556 -0.001 0.000 0.302 66 H C 2.289 177.854 175.328 0.396 0.000 1.078 66 H CA 1.525 57.839 56.048 0.442 0.000 1.323 66 H CB -0.546 29.367 29.762 0.252 0.000 1.381 66 H HN -0.025 nan 8.280 nan 0.000 0.498 67 S N -0.038 115.873 115.700 0.352 0.000 2.374 67 S HA -0.198 4.272 4.470 -0.001 0.000 0.227 67 S C 2.384 177.068 174.600 0.139 0.000 1.037 67 S CA 1.377 59.706 58.200 0.215 0.000 1.024 67 S CB -0.725 62.548 63.200 0.121 0.000 0.861 67 S HN 0.263 nan 8.310 nan 0.000 0.456 68 V N 1.163 121.111 119.914 0.056 0.000 2.427 68 V HA -0.124 3.995 4.120 -0.001 0.000 0.248 68 V C 2.271 178.461 176.094 0.160 0.000 1.051 68 V CA 2.696 64.945 62.300 -0.086 0.000 1.048 68 V CB -0.821 30.722 31.823 -0.468 0.000 0.666 68 V HN 0.797 nan 8.190 nan 0.000 0.456 69 H N -0.190 119.013 119.070 0.223 0.000 2.352 69 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 69 H C 1.970 177.454 175.328 0.260 0.000 1.097 69 H CA 2.541 58.772 56.048 0.304 0.000 1.311 69 H CB -0.193 29.786 29.762 0.362 0.000 1.377 69 H HN 0.440 nan 8.280 nan 0.000 0.504 70 L N -0.484 120.874 121.223 0.225 0.000 2.109 70 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 70 L C 2.482 179.377 176.870 0.041 0.000 1.086 70 L CA 0.777 55.684 54.840 0.112 0.000 0.760 70 L CB -0.383 41.788 42.059 0.186 0.000 0.910 70 L HN 0.293 nan 8.230 nan 0.000 0.437 71 L N -1.259 119.974 121.223 0.018 0.000 2.046 71 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 71 L C 2.566 179.396 176.870 -0.067 0.000 1.077 71 L CA 1.342 56.146 54.840 -0.060 0.000 0.747 71 L CB -0.581 41.381 42.059 -0.162 0.000 0.896 71 L HN 0.096 nan 8.230 nan 0.000 0.432 72 F N -0.302 119.607 119.950 -0.069 0.000 2.171 72 F HA -0.249 4.277 4.527 -0.001 0.000 0.300 72 F C 2.971 178.684 175.800 -0.145 0.000 1.090 72 F CA 1.759 59.710 58.000 -0.081 0.000 1.293 72 F CB -0.619 38.322 39.000 -0.099 0.000 1.013 72 F HN 0.019 nan 8.300 nan 0.000 0.486 73 S N -0.363 115.335 115.700 -0.003 0.000 2.355 73 S HA -0.118 4.351 4.470 -0.001 0.000 0.222 73 S C 2.344 177.000 174.600 0.094 0.000 1.031 73 S CA 1.027 59.197 58.200 -0.050 0.000 0.993 73 S CB -0.562 62.620 63.200 -0.030 0.000 0.859 73 S HN 0.282 nan 8.310 nan 0.000 0.453 74 A N 2.088 124.981 122.820 0.122 0.000 1.940 74 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 74 A C 2.057 179.720 177.584 0.131 0.000 1.176 74 A CA 1.787 53.922 52.037 0.165 0.000 0.631 74 A CB -1.230 17.817 19.000 0.079 0.000 0.814 74 A HN 0.781 nan 8.150 nan 0.000 0.446 75 N N -0.510 118.239 118.700 0.082 0.000 2.137 75 N HA -0.228 4.512 4.740 -0.001 0.000 0.190 75 N C 2.004 177.598 175.510 0.140 0.000 1.017 75 N CA 1.539 54.663 53.050 0.123 0.000 0.859 75 N CB -0.126 38.444 38.487 0.138 0.000 1.002 75 N HN 0.552 nan 8.380 nan 0.000 0.428 76 R N -0.575 119.855 120.500 -0.116 0.000 2.062 76 R HA -0.109 4.230 4.340 -0.001 0.000 0.231 76 R C 2.085 178.252 176.300 -0.220 0.000 1.136 76 R CA 1.667 57.489 56.100 -0.462 0.000 0.948 76 R CB -0.393 29.332 30.300 -0.957 0.000 0.845 76 R HN 0.368 nan 8.270 nan 0.000 0.430 77 W N 1.917 123.147 121.300 -0.117 0.000 2.374 77 W HA -0.166 4.494 4.660 -0.001 0.000 0.288 77 W C 2.138 178.655 176.519 -0.003 0.000 1.218 77 W CA 1.339 58.647 57.345 -0.062 0.000 1.245 77 W CB 0.001 29.423 29.460 -0.064 0.000 1.126 77 W HN 0.317 nan 8.180 nan 0.000 0.545 78 E N -0.485 119.855 120.200 0.234 0.000 2.268 78 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 78 E C 1.500 178.193 176.600 0.156 0.000 0.995 78 E CA 0.879 57.382 56.400 0.173 0.000 0.836 78 E CB -0.389 29.391 29.700 0.133 0.000 0.763 78 E HN 0.248 nan 8.360 nan 0.000 0.491 79 Q N 0.615 120.523 119.800 0.179 0.000 2.360 79 Q HA 0.107 4.447 4.340 -0.001 0.000 0.202 79 Q C 2.084 178.166 176.000 0.136 0.000 0.915 79 Q CA 0.113 56.022 55.803 0.177 0.000 0.943 79 Q CB 0.750 29.670 28.738 0.304 0.000 1.064 79 Q HN 0.233 nan 8.270 nan 0.000 0.511 80 V N 1.703 121.684 119.914 0.111 0.000 2.295 80 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 80 V C -0.650 175.494 176.094 0.084 0.000 1.049 80 V CA 1.966 64.312 62.300 0.076 0.000 1.024 80 V CB -1.424 30.448 31.823 0.082 0.000 0.648 80 V HN 0.214 nan 8.190 nan 0.000 0.447 81 P HA -0.193 nan 4.420 nan 0.000 0.215 81 P C 1.911 179.243 177.300 0.054 0.000 1.157 81 P CA 1.403 64.547 63.100 0.072 0.000 0.874 81 P CB -0.085 31.658 31.700 0.071 0.000 0.790 82 L N -0.960 120.296 121.223 0.055 0.000 2.017 82 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 82 L C 2.186 179.077 176.870 0.034 0.000 1.073 82 L CA 1.720 56.584 54.840 0.041 0.000 0.745 82 L CB -1.150 40.935 42.059 0.042 0.000 0.894 82 L HN -0.126 nan 8.230 nan 0.000 0.432 83 I N -0.415 120.183 120.570 0.046 0.000 2.127 83 I HA -0.355 3.815 4.170 -0.001 0.000 0.241 83 I C 2.488 178.612 176.117 0.011 0.000 1.075 83 I CA 1.678 62.995 61.300 0.028 0.000 1.334 83 I CB -0.394 37.630 38.000 0.039 0.000 1.040 83 I HN 0.254 nan 8.210 nan 0.000 0.405 84 K N 0.066 120.477 120.400 0.019 0.000 2.057 84 K HA -0.243 4.077 4.320 -0.001 0.000 0.207 84 K C 2.100 178.707 176.600 0.012 0.000 1.049 84 K CA 1.518 57.814 56.287 0.014 0.000 0.931 84 K CB -0.142 32.374 32.500 0.026 0.000 0.714 84 K HN 0.137 nan 8.250 nan 0.000 0.440 85 E N 1.418 121.629 120.200 0.017 0.000 2.047 85 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 85 E C 1.726 178.330 176.600 0.007 0.000 0.987 85 E CA 1.516 57.924 56.400 0.013 0.000 0.799 85 E CB 0.125 29.834 29.700 0.017 0.000 0.752 85 E HN 0.016 nan 8.360 nan 0.000 0.449 86 K N 0.239 120.642 120.400 0.005 0.000 2.032 86 K HA -0.128 4.192 4.320 -0.001 0.000 0.209 86 K C 2.350 178.946 176.600 -0.007 0.000 1.048 86 K CA 1.281 57.567 56.287 -0.002 0.000 0.927 86 K CB -0.706 31.791 32.500 -0.006 0.000 0.712 86 K HN 0.256 nan 8.250 nan 0.000 0.441 87 L N 1.526 122.742 121.223 -0.012 0.000 2.042 87 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 87 L C 2.655 179.519 176.870 -0.010 0.000 1.076 87 L CA 1.795 56.624 54.840 -0.018 0.000 0.749 87 L CB -0.890 41.152 42.059 -0.028 0.000 0.893 87 L HN 0.223 nan 8.230 nan 0.000 0.432 88 S N -0.731 114.967 115.700 -0.003 0.000 2.419 88 S HA -0.224 4.246 4.470 -0.001 0.000 0.233 88 S C 1.756 176.357 174.600 0.002 0.000 1.016 88 S CA 0.860 59.060 58.200 0.000 0.000 0.974 88 S CB -0.386 62.817 63.200 0.005 0.000 0.786 88 S HN 0.525 nan 8.310 nan 0.000 0.492 89 Q N 0.686 120.487 119.800 0.002 0.000 2.415 89 Q HA 0.305 4.645 4.340 -0.001 0.000 0.206 89 Q C 1.102 177.105 176.000 0.005 0.000 0.946 89 Q CA 0.224 56.030 55.803 0.004 0.000 0.951 89 Q CB -0.085 28.656 28.738 0.004 0.000 1.026 89 Q HN 0.811 nan 8.270 nan 0.000 0.510 90 G N 0.294 109.096 108.800 0.004 0.000 2.136 90 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.242 90 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.242 90 G C -0.034 174.873 174.900 0.011 0.000 0.989 90 G CA -0.048 45.058 45.100 0.010 0.000 0.682 90 G HN 0.221 nan 8.290 nan 0.000 0.522 91 V N 1.250 121.164 119.914 0.000 0.000 2.383 91 V HA 0.534 4.654 4.120 -0.001 0.000 0.275 91 V C 0.947 177.027 176.094 -0.023 0.000 1.036 91 V CA -0.122 62.176 62.300 -0.003 0.000 0.889 91 V CB 1.518 33.338 31.823 -0.005 0.000 0.985 91 V HN 0.284 nan 8.190 nan 0.000 0.459 92 T N 7.057 121.590 114.554 -0.034 0.000 2.851 92 T HA 0.496 4.845 4.350 -0.001 0.000 0.298 92 T C -0.166 174.495 174.700 -0.064 0.000 0.977 92 T CA 0.050 62.108 62.100 -0.069 0.000 1.126 92 T CB 0.167 68.962 68.868 -0.121 0.000 0.916 92 T HN 0.364 nan 8.240 nan 0.000 0.529 93 L N 3.807 124.985 121.223 -0.076 0.000 2.313 93 L HA 0.565 4.905 4.340 -0.001 0.000 0.283 93 L C -0.446 176.370 176.870 -0.089 0.000 1.013 93 L CA -1.046 53.750 54.840 -0.074 0.000 0.816 93 L CB 1.691 43.707 42.059 -0.071 0.000 1.236 93 L HN 0.300 nan 8.230 nan 0.000 0.419 94 V N 4.548 124.417 119.914 -0.075 0.000 2.347 94 V HA 0.392 4.512 4.120 -0.001 0.000 0.280 94 V C -0.076 175.979 176.094 -0.064 0.000 1.021 94 V CA -0.518 61.740 62.300 -0.070 0.000 0.847 94 V CB 1.938 33.730 31.823 -0.052 0.000 0.990 94 V HN 0.437 nan 8.190 nan 0.000 0.444 95 V N 3.776 123.653 119.914 -0.062 0.000 2.444 95 V HA 0.370 4.490 4.120 -0.001 0.000 0.294 95 V C -0.369 175.743 176.094 0.030 0.000 1.022 95 V CA -0.662 61.626 62.300 -0.021 0.000 0.850 95 V CB 2.003 33.808 31.823 -0.030 0.000 0.992 95 V HN 0.864 nan 8.190 nan 0.000 0.426 96 D N 6.283 126.703 120.400 0.034 0.000 2.422 96 D HA 0.399 5.039 4.640 -0.001 0.000 0.227 96 D C 0.266 176.654 176.300 0.146 0.000 1.190 96 D CA 0.084 54.118 54.000 0.057 0.000 0.905 96 D CB -0.116 40.692 40.800 0.014 0.000 1.034 96 D HN 0.592 nan 8.370 nan 0.000 0.507 97 R N 1.044 121.667 120.500 0.204 0.000 0.959 97 R HA -0.219 4.120 4.340 -0.001 0.000 0.432 97 R C -1.416 175.152 176.300 0.448 0.000 1.366 97 R CA 0.058 56.340 56.100 0.304 0.000 1.194 97 R CB -1.017 29.437 30.300 0.256 0.000 3.435 97 R HN 0.541 nan 8.270 nan 0.000 0.516 98 Y N -0.133 120.278 120.300 0.184 0.000 3.221 98 Y HA 0.561 5.110 4.550 -0.001 0.000 0.267 98 Y C 0.635 176.393 175.900 -0.235 0.000 2.095 98 Y CA 0.354 58.408 58.100 -0.075 0.000 1.020 98 Y CB 0.081 38.462 38.460 -0.132 0.000 1.887 98 Y HN 0.592 nan 8.280 nan 0.000 0.454 99 A N 0.118 122.429 122.820 -0.848 0.000 2.121 99 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 99 A C 1.524 178.941 177.584 -0.278 0.000 1.154 99 A CA 1.466 53.074 52.037 -0.715 0.000 0.679 99 A CB -1.151 17.208 19.000 -1.069 0.000 0.795 99 A HN 0.509 nan 8.150 nan 0.000 0.458 100 F N -0.130 119.990 119.950 0.283 0.000 2.163 100 F HA -0.051 4.475 4.527 -0.001 0.000 0.297 100 F C 2.730 178.801 175.800 0.450 0.000 1.094 100 F CA 1.201 59.520 58.000 0.531 0.000 1.290 100 F CB -0.980 38.453 39.000 0.721 0.000 1.017 100 F HN 0.094 nan 8.300 nan 0.000 0.483 101 S N 0.308 116.395 115.700 0.646 0.000 2.370 101 S HA -0.148 4.322 4.470 -0.001 0.000 0.226 101 S C 2.528 177.260 174.600 0.220 0.000 1.033 101 S CA 1.319 59.836 58.200 0.529 0.000 1.011 101 S CB -1.133 62.303 63.200 0.394 0.000 0.852 101 S HN 0.507 nan 8.310 nan 0.000 0.457 102 G N 1.153 109.981 108.800 0.047 0.000 2.529 102 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 102 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 102 G C 1.467 176.455 174.900 0.148 0.000 1.177 102 G CA 1.372 46.444 45.100 -0.047 0.000 0.773 102 G HN 0.446 nan 8.290 nan 0.000 0.573 103 V N 1.405 121.427 119.914 0.180 0.000 2.307 103 V HA -0.055 4.065 4.120 -0.001 0.000 0.245 103 V C 3.330 179.397 176.094 -0.045 0.000 1.045 103 V CA 1.972 64.352 62.300 0.133 0.000 1.024 103 V CB -0.865 31.034 31.823 0.128 0.000 0.651 103 V HN 0.501 nan 8.190 nan 0.000 0.449 104 A N -0.513 122.193 122.820 -0.190 0.000 1.908 104 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 104 A C 2.022 179.326 177.584 -0.467 0.000 1.181 104 A CA 1.956 53.672 52.037 -0.535 0.000 0.627 104 A CB -0.666 17.471 19.000 -1.438 0.000 0.818 104 A HN 0.483 nan 8.150 nan 0.000 0.445 105 F N -0.071 119.700 119.950 -0.299 0.000 2.234 105 F HA -0.026 4.500 4.527 -0.000 0.000 0.296 105 F C 2.705 178.352 175.800 -0.255 0.000 1.089 105 F CA 1.711 59.545 58.000 -0.277 0.000 1.343 105 F CB -0.604 38.203 39.000 -0.322 0.000 1.040 105 F HN 0.111 nan 8.300 nan 0.000 0.498 106 T N -1.022 113.511 114.554 -0.034 0.000 2.857 106 T HA -0.057 4.293 4.350 -0.001 0.000 0.266 106 T C 2.269 176.780 174.700 -0.315 0.000 1.048 106 T CA 1.299 63.279 62.100 -0.201 0.000 1.139 106 T CB -0.814 67.951 68.868 -0.172 0.000 0.874 106 T HN 0.377 nan 8.240 nan 0.000 0.455 107 G N 0.705 109.382 108.800 -0.205 0.000 2.625 107 G HA2 0.119 4.079 3.960 -0.001 0.000 0.214 107 G HA3 0.119 4.079 3.960 -0.001 0.000 0.214 107 G C 1.487 176.255 174.900 -0.220 0.000 1.132 107 G CA 0.644 45.657 45.100 -0.144 0.000 0.782 107 G HN 0.554 nan 8.290 nan 0.000 0.538 108 A N -0.219 122.371 122.820 -0.384 0.000 2.169 108 A HA 0.296 4.616 4.320 -0.001 0.000 0.212 108 A C 1.286 178.604 177.584 -0.443 0.000 1.153 108 A CA 0.290 51.992 52.037 -0.557 0.000 0.756 108 A CB 0.054 18.373 19.000 -1.135 0.000 0.813 108 A HN 0.337 nan 8.150 nan 0.000 0.471 109 K N 0.693 120.954 120.400 -0.232 0.000 2.118 109 K HA 0.481 4.800 4.320 -0.001 0.000 0.264 109 K C 0.408 177.070 176.600 0.103 0.000 1.000 109 K CA 0.246 56.521 56.287 -0.020 0.000 0.929 109 K CB 0.548 33.017 32.500 -0.051 0.000 1.021 109 K HN 0.338 nan 8.250 nan 0.000 0.463 110 E N 1.419 121.697 120.200 0.130 0.000 2.392 110 E HA 0.008 4.357 4.350 -0.001 0.000 0.264 110 E C -0.036 176.646 176.600 0.137 0.000 1.024 110 E CA -0.205 56.254 56.400 0.098 0.000 0.903 110 E CB -0.253 29.483 29.700 0.059 0.000 0.963 110 E HN 0.753 nan 8.360 nan 0.000 0.432 111 N N -1.101 117.610 118.700 0.020 0.000 2.818 111 N HA -0.138 4.602 4.740 -0.001 0.000 0.250 111 N C -1.340 173.981 175.510 -0.315 0.000 1.108 111 N CA 0.970 53.940 53.050 -0.133 0.000 0.745 111 N CB -1.827 36.549 38.487 -0.185 0.000 1.104 111 N HN 0.510 nan 8.380 nan 0.000 0.557 112 F N 0.730 120.600 119.950 -0.133 0.000 2.403 112 F HA 0.398 4.925 4.527 -0.001 0.000 0.355 112 F C 0.747 176.503 175.800 -0.073 0.000 1.119 112 F CA -0.859 57.051 58.000 -0.149 0.000 1.007 112 F CB 1.179 40.074 39.000 -0.174 0.000 1.194 112 F HN 0.010 nan 8.300 nan 0.000 0.443 113 S N 3.189 118.934 115.700 0.075 0.000 2.580 113 S HA 0.207 4.676 4.470 -0.001 0.000 0.274 113 S C 1.092 175.750 174.600 0.097 0.000 1.329 113 S CA -0.771 57.469 58.200 0.067 0.000 1.036 113 S CB 1.245 64.480 63.200 0.057 0.000 0.919 113 S HN 0.704 nan 8.310 nan 0.000 0.515 114 L N 1.519 122.753 121.223 0.018 0.000 2.043 114 L HA -0.127 4.213 4.340 -0.001 0.000 0.212 114 L C 2.244 179.087 176.870 -0.045 0.000 1.075 114 L CA 2.400 57.220 54.840 -0.034 0.000 0.752 114 L CB -0.791 41.219 42.059 -0.082 0.000 0.891 114 L HN 1.018 nan 8.230 nan 0.000 0.432 115 D N -1.915 118.475 120.400 -0.016 0.000 2.092 115 D HA -0.322 4.317 4.640 -0.001 0.000 0.193 115 D C 1.981 178.291 176.300 0.017 0.000 0.994 115 D CA 1.633 55.613 54.000 -0.034 0.000 0.828 115 D CB -0.392 40.409 40.800 0.001 0.000 0.963 115 D HN 0.430 nan 8.370 nan 0.000 0.450 116 W N 0.399 121.674 121.300 -0.041 0.000 2.338 116 W HA -0.245 4.415 4.660 -0.001 0.000 0.304 116 W C 2.274 178.800 176.519 0.012 0.000 1.212 116 W CA 1.563 58.908 57.345 0.001 0.000 1.264 116 W CB -0.462 29.006 29.460 0.014 0.000 1.142 116 W HN 0.117 nan 8.180 nan 0.000 0.512 117 C N 0.349 119.745 119.300 0.160 0.000 2.432 117 C HA -0.072 4.387 4.460 -0.001 0.000 0.280 117 C C 2.454 177.463 174.990 0.031 0.000 1.353 117 C CA 1.211 60.222 59.018 -0.012 0.000 1.766 117 C CB -1.162 26.573 27.740 -0.008 0.000 1.924 117 C HN 0.308 nan 8.230 nan 0.000 0.509 118 K N 0.110 120.436 120.400 -0.123 0.000 2.167 118 K HA -0.078 4.242 4.320 -0.001 0.000 0.203 118 K C 2.275 178.857 176.600 -0.029 0.000 1.052 118 K CA 0.737 56.891 56.287 -0.221 0.000 0.956 118 K CB -0.111 31.979 32.500 -0.684 0.000 0.735 118 K HN 0.405 nan 8.250 nan 0.000 0.451 119 Q N 0.431 120.165 119.800 -0.109 0.000 2.096 119 Q HA -0.151 4.188 4.340 -0.001 0.000 0.208 119 Q C -0.812 175.191 176.000 0.006 0.000 0.993 119 Q CA 1.685 57.445 55.803 -0.070 0.000 0.862 119 Q CB -1.650 26.977 28.738 -0.184 0.000 0.915 119 Q HN 0.312 nan 8.270 nan 0.000 0.416 120 P HA -0.102 nan 4.420 nan 0.000 0.218 120 P C 0.485 177.958 177.300 0.289 0.000 1.148 120 P CA 1.266 64.399 63.100 0.056 0.000 0.822 120 P CB -0.043 31.652 31.700 -0.007 0.000 0.784 121 D N -1.157 119.376 120.400 0.222 0.000 2.340 121 D HA 0.028 4.667 4.640 -0.001 0.000 0.220 121 D C 0.292 176.710 176.300 0.197 0.000 1.039 121 D CA 0.143 54.221 54.000 0.130 0.000 0.866 121 D CB 0.014 40.807 40.800 -0.011 0.000 0.913 121 D HN -0.009 nan 8.370 nan 0.000 0.523 122 V N 0.481 120.597 119.914 0.336 0.000 2.540 122 V HA 0.300 4.420 4.120 -0.001 0.000 0.297 122 V C 1.636 177.924 176.094 0.323 0.000 1.024 122 V CA 1.362 63.855 62.300 0.321 0.000 1.105 122 V CB 0.759 32.733 31.823 0.252 0.000 0.938 122 V HN 0.492 nan 8.190 nan 0.000 0.482 123 G N 3.907 112.831 108.800 0.208 0.000 2.259 123 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 123 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 123 G C 0.220 175.175 174.900 0.092 0.000 1.001 123 G CA -0.045 45.206 45.100 0.251 0.000 0.627 123 G HN 0.548 nan 8.290 nan 0.000 0.501 124 L N 1.788 122.851 121.223 -0.268 0.000 2.473 124 L HA 0.224 4.563 4.340 -0.001 0.000 0.280 124 L C -1.581 175.134 176.870 -0.258 0.000 1.266 124 L CA -1.198 53.266 54.840 -0.626 0.000 0.824 124 L CB 0.070 41.649 42.059 -0.800 0.000 1.091 124 L HN -0.026 nan 8.230 nan 0.000 0.534 125 P HA -0.028 nan 4.420 nan 0.000 0.262 125 P C -0.965 176.292 177.300 -0.071 0.000 1.199 125 P CA 0.284 63.333 63.100 -0.085 0.000 0.763 125 P CB 0.283 31.944 31.700 -0.065 0.000 0.790 126 K N 6.439 126.788 120.400 -0.084 0.000 2.316 126 K HA 0.226 4.546 4.320 -0.001 0.000 0.289 126 K C -2.285 174.249 176.600 -0.109 0.000 1.070 126 K CA -2.045 54.186 56.287 -0.094 0.000 0.928 126 K CB -0.049 32.406 32.500 -0.075 0.000 1.039 126 K HN 0.264 nan 8.250 nan 0.000 0.480 127 P HA -0.076 nan 4.420 nan 0.000 0.265 127 P C -0.400 176.814 177.300 -0.143 0.000 1.187 127 P CA 0.086 63.078 63.100 -0.180 0.000 0.766 127 P CB 0.566 32.157 31.700 -0.181 0.000 0.820 128 D N 1.079 121.398 120.400 -0.136 0.000 2.289 128 D HA 0.031 4.671 4.640 -0.001 0.000 0.207 128 D C 0.394 176.621 176.300 -0.122 0.000 0.966 128 D CA 1.188 55.123 54.000 -0.108 0.000 0.868 128 D CB 0.226 40.970 40.800 -0.093 0.000 0.943 128 D HN 0.133 nan 8.370 nan 0.000 0.514 129 L N 0.355 121.484 121.223 -0.157 0.000 2.505 129 L HA 0.297 4.636 4.340 -0.001 0.000 0.266 129 L C -1.677 175.054 176.870 -0.232 0.000 0.954 129 L CA -0.642 54.100 54.840 -0.164 0.000 0.852 129 L CB 2.430 44.419 42.059 -0.117 0.000 1.282 129 L HN -0.357 nan 8.230 nan 0.000 0.403 130 V N 6.319 126.038 119.914 -0.326 0.000 2.349 130 V HA 0.445 4.564 4.120 -0.001 0.000 0.284 130 V C -0.085 175.857 176.094 -0.255 0.000 1.014 130 V CA -0.422 61.580 62.300 -0.497 0.000 0.826 130 V CB 1.231 32.300 31.823 -1.258 0.000 1.009 130 V HN 0.623 nan 8.190 nan 0.000 0.431 131 L N 4.923 126.077 121.223 -0.114 0.000 2.305 131 L HA 0.511 4.851 4.340 -0.001 0.000 0.281 131 L C -0.569 176.367 176.870 0.110 0.000 1.085 131 L CA -0.135 54.712 54.840 0.012 0.000 0.813 131 L CB 1.016 43.061 42.059 -0.022 0.000 1.157 131 L HN 0.548 nan 8.230 nan 0.000 0.436 132 F N 4.245 124.235 119.950 0.066 0.000 2.403 132 F HA 0.448 4.974 4.527 -0.001 0.000 0.355 132 F C -0.715 175.080 175.800 -0.008 0.000 1.119 132 F CA -0.768 57.260 58.000 0.047 0.000 1.007 132 F CB 0.993 40.065 39.000 0.120 0.000 1.194 132 F HN 0.158 nan 8.300 nan 0.000 0.443 133 L N 6.269 127.145 121.223 -0.579 0.000 2.363 133 L HA 0.275 4.614 4.340 -0.001 0.000 0.286 133 L C -0.071 176.551 176.870 -0.412 0.000 1.106 133 L CA 0.344 54.971 54.840 -0.355 0.000 0.859 133 L CB 0.615 42.513 42.059 -0.268 0.000 1.223 133 L HN 0.546 nan 8.230 nan 0.000 0.446 134 Q N 3.424 123.140 119.800 -0.141 0.000 2.267 134 Q HA 0.657 4.997 4.340 -0.001 0.000 0.255 134 Q C -0.992 175.001 176.000 -0.012 0.000 0.923 134 Q CA -0.631 55.164 55.803 -0.012 0.000 0.925 134 Q CB 2.250 31.074 28.738 0.143 0.000 1.195 134 Q HN 0.365 nan 8.270 nan 0.000 0.417 135 L N 0.672 121.900 121.223 0.008 0.000 2.556 135 L HA 0.288 4.627 4.340 -0.001 0.000 0.257 135 L C -1.079 175.813 176.870 0.035 0.000 0.955 135 L CA -0.150 54.694 54.840 0.007 0.000 0.850 135 L CB 1.713 43.758 42.059 -0.023 0.000 1.398 135 L HN 0.686 nan 8.230 nan 0.000 0.412 136 Q N 3.943 123.760 119.800 0.028 0.000 2.283 136 Q HA 0.217 4.557 4.340 -0.001 0.000 0.269 136 Q C 1.013 177.035 176.000 0.037 0.000 1.187 136 Q CA 0.777 56.602 55.803 0.035 0.000 0.922 136 Q CB -0.771 27.980 28.738 0.021 0.000 1.323 136 Q HN 0.811 nan 8.270 nan 0.000 0.432 137 L N 1.024 122.285 121.223 0.064 0.000 2.123 137 L HA -0.367 3.973 4.340 -0.001 0.000 0.217 137 L C 2.730 179.625 176.870 0.042 0.000 1.081 137 L CA 2.044 56.932 54.840 0.079 0.000 0.772 137 L CB -0.925 41.206 42.059 0.121 0.000 0.890 137 L HN 0.825 nan 8.230 nan 0.000 0.437 138 A N -0.067 122.775 122.820 0.036 0.000 1.854 138 A HA -0.224 4.096 4.320 -0.001 0.000 0.214 138 A C 1.934 179.509 177.584 -0.015 0.000 1.192 138 A CA 1.610 53.656 52.037 0.015 0.000 0.611 138 A CB -0.562 18.453 19.000 0.025 0.000 0.832 138 A HN 0.400 nan 8.150 nan 0.000 0.442 139 D N -0.508 119.889 120.400 -0.005 0.000 2.378 139 D HA 0.183 4.823 4.640 -0.001 0.000 0.227 139 D C 1.374 177.657 176.300 -0.028 0.000 1.012 139 D CA 0.912 54.903 54.000 -0.013 0.000 0.905 139 D CB -0.017 40.782 40.800 -0.002 0.000 0.895 139 D HN 0.319 nan 8.370 nan 0.000 0.532 140 A N -0.614 122.182 122.820 -0.039 0.000 2.140 140 A HA 0.499 4.819 4.320 -0.001 0.000 0.209 140 A C 2.059 179.563 177.584 -0.134 0.000 1.181 140 A CA 0.653 52.653 52.037 -0.062 0.000 0.824 140 A CB 0.053 19.032 19.000 -0.034 0.000 0.879 140 A HN 0.215 nan 8.150 nan 0.000 0.480 141 A N -0.195 122.532 122.820 -0.154 0.000 2.081 141 A HA 0.339 4.658 4.320 -0.001 0.000 0.214 141 A C 2.010 179.503 177.584 -0.152 0.000 1.158 141 A CA 1.441 53.326 52.037 -0.253 0.000 0.724 141 A CB -0.493 18.348 19.000 -0.266 0.000 0.826 141 A HN 0.522 nan 8.150 nan 0.000 0.463 142 K N 0.451 120.797 120.400 -0.090 0.000 2.569 142 K HA 0.142 4.461 4.320 -0.001 0.000 0.193 142 K C 1.199 177.764 176.600 -0.058 0.000 1.026 142 K CA 0.601 56.853 56.287 -0.059 0.000 1.093 142 K CB -0.766 31.712 32.500 -0.036 0.000 0.849 142 K HN 0.539 nan 8.250 nan 0.000 0.509 143 R N -0.754 119.698 120.500 -0.080 0.000 2.831 143 R HA 0.320 4.660 4.340 -0.001 0.000 0.337 143 R C 0.934 177.190 176.300 -0.074 0.000 1.200 143 R CA 0.439 56.499 56.100 -0.067 0.000 1.088 143 R CB 0.127 30.389 30.300 -0.063 0.000 1.397 143 R HN 0.597 nan 8.270 nan 0.000 0.581 144 G N 0.403 109.160 108.800 -0.072 0.000 2.979 144 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.238 144 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.238 144 G C -0.732 174.121 174.900 -0.077 0.000 1.805 144 G CA -0.346 44.719 45.100 -0.059 0.000 1.389 144 G HN 0.586 nan 8.290 nan 0.000 0.517 145 A N -1.664 121.097 122.820 -0.098 0.000 2.585 145 A HA 0.628 4.947 4.320 -0.001 0.000 0.299 145 A C -0.499 177.048 177.584 -0.061 0.000 1.047 145 A CA -0.231 51.748 52.037 -0.097 0.000 0.723 145 A CB 0.005 19.005 19.000 -0.001 0.000 1.275 145 A HN 1.670 nan 8.150 nan 0.000 0.408 146 F N 1.555 121.520 119.950 0.024 0.000 2.623 146 F HA 0.292 4.819 4.527 -0.001 0.000 0.381 146 F C 1.717 177.508 175.800 -0.015 0.000 1.081 146 F CA 2.199 60.210 58.000 0.018 0.000 1.293 146 F CB 0.429 39.451 39.000 0.036 0.000 1.006 146 F HN 0.839 nan 8.300 nan 0.000 0.578 147 G N 2.143 111.026 108.800 0.139 0.000 2.570 147 G HA2 0.039 3.999 3.960 -0.001 0.000 0.276 147 G HA3 0.039 3.999 3.960 -0.001 0.000 0.276 147 G C 0.677 175.533 174.900 -0.073 0.000 1.346 147 G CA -0.206 44.844 45.100 -0.084 0.000 1.034 147 G HN 0.877 nan 8.290 nan 0.000 0.512 148 H N -1.055 118.042 119.070 0.045 0.000 2.529 148 H HA 0.277 4.832 4.556 -0.001 0.000 0.277 148 H C 0.217 175.521 175.328 -0.039 0.000 1.004 148 H CA -0.016 56.035 56.048 0.006 0.000 1.167 148 H CB 0.362 30.121 29.762 -0.005 0.000 1.445 148 H HN 0.441 nan 8.280 nan 0.000 0.554 149 E N 1.959 122.053 120.200 -0.177 0.000 2.369 149 E HA 0.188 4.537 4.350 -0.001 0.000 0.255 149 E C 0.051 176.543 176.600 -0.180 0.000 1.172 149 E CA -0.840 55.493 56.400 -0.113 0.000 0.932 149 E CB 1.699 31.315 29.700 -0.141 0.000 1.040 149 E HN 0.208 nan 8.360 nan 0.000 0.454 150 R N 0.200 120.494 120.500 -0.343 0.000 2.698 150 R HA -0.105 4.235 4.340 -0.001 0.000 0.266 150 R C -0.337 175.673 176.300 -0.483 0.000 1.026 150 R CA 0.529 56.281 56.100 -0.579 0.000 1.102 150 R CB 0.121 29.782 30.300 -1.066 0.000 0.978 150 R HN 0.599 nan 8.270 nan 0.000 0.436 151 Y N -2.703 117.362 120.300 -0.392 0.000 4.779 151 Y HA -0.284 4.266 4.550 -0.001 0.000 0.284 151 Y C 0.637 176.459 175.900 -0.131 0.000 0.973 151 Y CA 1.209 59.015 58.100 -0.489 0.000 1.792 151 Y CB -2.130 36.230 38.460 -0.166 0.000 1.120 151 Y HN 0.799 nan 8.280 nan 0.000 0.450 152 E N 2.005 122.216 120.200 0.017 0.000 2.222 152 E HA 0.473 4.823 4.350 -0.001 0.000 0.312 152 E C 0.187 176.484 176.600 -0.505 0.000 1.263 152 E CA 0.302 56.705 56.400 0.004 0.000 1.356 152 E CB -1.391 28.362 29.700 0.089 0.000 1.180 152 E HN 0.702 nan 8.360 nan 0.000 0.494 153 N N -2.334 115.975 118.700 -0.651 0.000 2.494 153 N HA 0.546 5.286 4.740 -0.001 0.000 0.270 153 N C 1.191 176.333 175.510 -0.613 0.000 1.285 153 N CA -0.312 52.144 53.050 -0.989 0.000 0.812 153 N CB 1.348 39.604 38.487 -0.385 0.000 1.557 153 N HN 0.036 nan 8.380 nan 0.000 0.487 154 G N 0.168 108.709 108.800 -0.431 0.000 2.491 154 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 154 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 154 G C 1.316 176.265 174.900 0.081 0.000 1.180 154 G CA 1.331 46.482 45.100 0.084 0.000 0.774 154 G HN 0.826 nan 8.290 nan 0.000 0.562 155 A N 0.060 122.906 122.820 0.044 0.000 1.908 155 A HA 0.027 4.346 4.320 -0.001 0.000 0.218 155 A C 2.236 179.847 177.584 0.046 0.000 1.181 155 A CA 1.693 53.758 52.037 0.046 0.000 0.627 155 A CB -0.573 18.454 19.000 0.044 0.000 0.818 155 A HN 0.386 nan 8.150 nan 0.000 0.445 156 F N 0.411 120.331 119.950 -0.049 0.000 2.146 156 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 156 F C 2.609 178.350 175.800 -0.099 0.000 1.096 156 F CA 1.920 59.883 58.000 -0.061 0.000 1.275 156 F CB -0.071 38.928 39.000 -0.002 0.000 1.008 156 F HN 0.203 nan 8.300 nan 0.000 0.480 157 Q N 0.258 120.169 119.800 0.184 0.000 2.135 157 Q HA -0.235 4.105 4.340 -0.001 0.000 0.204 157 Q C 2.224 178.245 176.000 0.034 0.000 0.981 157 Q CA 1.513 57.403 55.803 0.145 0.000 0.856 157 Q CB -0.624 28.294 28.738 0.300 0.000 0.902 157 Q HN 0.530 nan 8.270 nan 0.000 0.425 158 E N 0.868 121.084 120.200 0.026 0.000 2.072 158 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 158 E C 1.945 178.490 176.600 -0.092 0.000 0.985 158 E CA 0.690 57.092 56.400 0.003 0.000 0.801 158 E CB 0.165 29.875 29.700 0.016 0.000 0.750 158 E HN 0.279 nan 8.360 nan 0.000 0.452 159 R N -0.012 120.358 120.500 -0.216 0.000 2.092 159 R HA -0.031 4.309 4.340 -0.001 0.000 0.231 159 R C 2.357 178.428 176.300 -0.382 0.000 1.119 159 R CA 1.092 57.007 56.100 -0.309 0.000 0.970 159 R CB -0.220 29.821 30.300 -0.431 0.000 0.864 159 R HN 0.075 nan 8.270 nan 0.000 0.440 160 A N 1.045 123.563 122.820 -0.503 0.000 1.930 160 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 160 A C 2.033 179.457 177.584 -0.267 0.000 1.175 160 A CA 0.862 52.536 52.037 -0.605 0.000 0.627 160 A CB -0.382 17.992 19.000 -1.044 0.000 0.815 160 A HN 0.223 nan 8.150 nan 0.000 0.443 161 L N 0.153 121.374 121.223 -0.003 0.000 2.127 161 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 161 L C 2.847 179.787 176.870 0.116 0.000 1.089 161 L CA 2.558 57.515 54.840 0.195 0.000 0.757 161 L CB -0.765 41.427 42.059 0.221 0.000 0.899 161 L HN 0.456 nan 8.230 nan 0.000 0.434 162 R N -1.384 119.134 120.500 0.030 0.000 2.092 162 R HA -0.139 4.201 4.340 -0.001 0.000 0.231 162 R C 2.170 178.450 176.300 -0.034 0.000 1.119 162 R CA 1.748 57.869 56.100 0.035 0.000 0.970 162 R CB -2.283 27.995 30.300 -0.036 0.000 0.864 162 R HN 0.647 nan 8.270 nan 0.000 0.440 163 C N -0.682 118.528 119.300 -0.150 0.000 2.429 163 C HA 0.068 4.528 4.460 -0.001 0.000 0.277 163 C C 2.424 177.316 174.990 -0.163 0.000 1.262 163 C CA 0.339 59.239 59.018 -0.197 0.000 1.733 163 C CB -1.309 26.241 27.740 -0.317 0.000 2.010 163 C HN 0.642 nan 8.230 nan 0.000 0.483 164 F N 0.539 120.378 119.950 -0.185 0.000 2.161 164 F HA -0.139 4.388 4.527 -0.001 0.000 0.300 164 F C 2.630 178.094 175.800 -0.561 0.000 1.089 164 F CA 1.591 59.390 58.000 -0.334 0.000 1.282 164 F CB -0.997 37.757 39.000 -0.411 0.000 1.010 164 F HN 0.404 nan 8.300 nan 0.000 0.485 165 H N -0.368 118.611 119.070 -0.151 0.000 2.423 165 H HA -0.095 4.460 4.556 -0.001 0.000 0.297 165 H C 2.156 177.346 175.328 -0.229 0.000 1.075 165 H CA 1.309 57.203 56.048 -0.258 0.000 1.342 165 H CB -0.140 29.514 29.762 -0.181 0.000 1.395 165 H HN 0.267 nan 8.280 nan 0.000 0.530 166 Q N 0.663 120.427 119.800 -0.060 0.000 2.079 166 Q HA -0.058 4.282 4.340 -0.001 0.000 0.200 166 Q C 2.757 178.709 176.000 -0.080 0.000 0.974 166 Q CA 0.561 56.323 55.803 -0.068 0.000 0.840 166 Q CB -0.549 28.152 28.738 -0.060 0.000 0.898 166 Q HN 0.457 nan 8.270 nan 0.000 0.430 167 L N -0.258 120.928 121.223 -0.062 0.000 2.191 167 L HA -0.089 4.251 4.340 -0.001 0.000 0.212 167 L C 2.257 179.035 176.870 -0.153 0.000 1.103 167 L CA 0.667 55.553 54.840 0.076 0.000 0.769 167 L CB -0.307 41.947 42.059 0.325 0.000 0.908 167 L HN 0.224 nan 8.230 nan 0.000 0.438 168 M N -0.783 118.473 119.600 -0.573 0.000 2.562 168 M HA -0.115 4.365 4.480 -0.001 0.000 0.257 168 M C 1.643 177.678 176.300 -0.442 0.000 1.099 168 M CA 1.185 55.881 55.300 -1.006 0.000 1.099 168 M CB -0.007 31.971 32.600 -1.038 0.000 1.427 168 M HN 0.058 nan 8.290 nan 0.000 0.489 169 K N -0.007 120.272 120.400 -0.201 0.000 2.525 169 K HA -0.031 4.288 4.320 -0.001 0.000 0.192 169 K C 0.355 176.963 176.600 0.012 0.000 1.029 169 K CA 0.165 56.404 56.287 -0.080 0.000 1.029 169 K CB -0.150 32.317 32.500 -0.055 0.000 0.814 169 K HN 0.185 nan 8.250 nan 0.000 0.503 170 D N 1.177 121.631 120.400 0.090 0.000 2.425 170 D HA -0.048 4.591 4.640 -0.001 0.000 0.247 170 D C 0.864 177.289 176.300 0.208 0.000 1.147 170 D CA 0.500 54.633 54.000 0.222 0.000 0.879 170 D CB 1.323 42.382 40.800 0.432 0.000 1.179 170 D HN 0.198 nan 8.370 nan 0.000 0.456 171 T N -1.107 113.545 114.554 0.164 0.000 3.014 171 T HA -0.055 4.295 4.350 -0.001 0.000 0.250 171 T C 1.608 176.394 174.700 0.144 0.000 1.060 171 T CA 0.650 62.833 62.100 0.137 0.000 1.040 171 T CB -0.136 68.783 68.868 0.086 0.000 0.971 171 T HN 0.404 nan 8.240 nan 0.000 0.497 172 T N 0.476 115.127 114.554 0.161 0.000 3.148 172 T HA 0.329 4.679 4.350 -0.001 0.000 0.253 172 T C 0.400 175.174 174.700 0.123 0.000 1.134 172 T CA -0.265 61.914 62.100 0.132 0.000 1.051 172 T CB -0.654 68.293 68.868 0.131 0.000 0.959 172 T HN 0.373 nan 8.240 nan 0.000 0.525 173 L N 2.431 123.757 121.223 0.171 0.000 2.307 173 L HA 0.463 4.803 4.340 -0.001 0.000 0.284 173 L C 0.078 176.967 176.870 0.031 0.000 1.023 173 L CA -1.025 53.846 54.840 0.051 0.000 0.810 173 L CB 1.385 43.440 42.059 -0.007 0.000 1.231 173 L HN 0.035 nan 8.230 nan 0.000 0.423 174 N N 3.220 121.879 118.700 -0.069 0.000 2.671 174 N HA 0.034 4.774 4.740 -0.001 0.000 0.274 174 N C -1.183 174.283 175.510 -0.073 0.000 1.188 174 N CA -0.210 52.823 53.050 -0.029 0.000 1.065 174 N CB -0.001 38.457 38.487 -0.049 0.000 1.415 174 N HN 0.277 nan 8.380 nan 0.000 0.511 175 W N 3.372 124.637 121.300 -0.057 0.000 2.311 175 W HA 0.338 4.998 4.660 -0.000 0.000 0.310 175 W C 0.373 176.870 176.519 -0.036 0.000 1.274 175 W CA -0.533 56.769 57.345 -0.072 0.000 1.215 175 W CB 0.869 30.276 29.460 -0.087 0.000 1.227 175 W HN -0.025 nan 8.180 nan 0.000 0.523 176 K N 4.643 125.172 120.400 0.215 0.000 2.426 176 K HA 0.419 4.739 4.320 -0.001 0.000 0.254 176 K C -0.335 176.374 176.600 0.181 0.000 0.936 176 K CA -0.960 55.414 56.287 0.146 0.000 0.801 176 K CB 1.731 34.271 32.500 0.066 0.000 1.139 176 K HN 0.260 nan 8.250 nan 0.000 0.424 177 M N 2.123 121.814 119.600 0.152 0.000 2.274 177 M HA 0.349 4.829 4.480 -0.001 0.000 0.344 177 M C 0.009 176.369 176.300 0.100 0.000 1.161 177 M CA -0.867 54.532 55.300 0.166 0.000 1.126 177 M CB 0.879 33.562 32.600 0.138 0.000 1.522 177 M HN 0.157 nan 8.290 nan 0.000 0.461 178 V N 1.650 121.612 119.914 0.080 0.000 2.588 178 V HA 0.210 4.330 4.120 -0.001 0.000 0.304 178 V C -0.514 175.593 176.094 0.021 0.000 1.042 178 V CA -1.057 61.261 62.300 0.031 0.000 0.877 178 V CB 2.138 33.962 31.823 0.001 0.000 0.996 178 V HN 0.765 nan 8.190 nan 0.000 0.425 179 D N 3.945 124.355 120.400 0.017 0.000 2.374 179 D HA 0.312 4.952 4.640 -0.001 0.000 0.240 179 D C 0.793 177.092 176.300 -0.002 0.000 1.229 179 D CA -0.001 54.007 54.000 0.013 0.000 0.895 179 D CB 1.499 42.308 40.800 0.015 0.000 1.046 179 D HN 0.664 nan 8.370 nan 0.000 0.498 180 A N 2.962 125.772 122.820 -0.017 0.000 2.276 180 A HA 0.043 4.363 4.320 -0.001 0.000 0.212 180 A C 1.773 179.346 177.584 -0.018 0.000 1.230 180 A CA 0.428 52.448 52.037 -0.028 0.000 0.844 180 A CB -0.310 18.652 19.000 -0.062 0.000 0.860 180 A HN 0.513 nan 8.150 nan 0.000 0.486 181 S N -0.388 115.308 115.700 -0.008 0.000 2.501 181 S HA 0.079 4.548 4.470 -0.001 0.000 0.220 181 S C 0.927 175.525 174.600 -0.003 0.000 0.997 181 S CA -0.041 58.156 58.200 -0.005 0.000 0.919 181 S CB -0.035 63.166 63.200 0.001 0.000 0.778 181 S HN 0.560 nan 8.310 nan 0.000 0.523 182 K N 2.304 122.704 120.400 -0.001 0.000 2.233 182 K HA 0.294 4.614 4.320 -0.001 0.000 0.239 182 K C 0.774 177.376 176.600 0.003 0.000 1.064 182 K CA 0.133 56.422 56.287 0.002 0.000 0.884 182 K CB 0.071 32.574 32.500 0.005 0.000 1.166 182 K HN 0.390 nan 8.250 nan 0.000 0.512 183 S N -0.406 115.297 115.700 0.006 0.000 2.596 183 S HA 0.042 4.511 4.470 -0.001 0.000 0.260 183 S C 1.505 176.113 174.600 0.013 0.000 1.336 183 S CA -0.465 57.739 58.200 0.007 0.000 0.993 183 S CB 0.149 63.354 63.200 0.008 0.000 0.923 183 S HN 0.514 nan 8.310 nan 0.000 0.567 184 I N 0.709 121.284 120.570 0.010 0.000 2.208 184 I HA -0.147 4.023 4.170 -0.001 0.000 0.245 184 I C 2.574 178.719 176.117 0.048 0.000 1.097 184 I CA 1.469 62.778 61.300 0.015 0.000 1.363 184 I CB -0.433 37.563 38.000 -0.007 0.000 1.051 184 I HN 0.659 nan 8.210 nan 0.000 0.413 185 E N 0.777 121.005 120.200 0.046 0.000 2.152 185 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 185 E C 2.247 178.907 176.600 0.100 0.000 0.983 185 E CA 1.271 57.725 56.400 0.090 0.000 0.818 185 E CB -0.173 29.561 29.700 0.057 0.000 0.758 185 E HN 0.483 nan 8.360 nan 0.000 0.467 186 A N 0.707 123.559 122.820 0.053 0.000 1.929 186 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 186 A C 2.565 180.164 177.584 0.024 0.000 1.176 186 A CA 0.962 53.018 52.037 0.031 0.000 0.628 186 A CB -0.477 18.533 19.000 0.016 0.000 0.816 186 A HN 0.118 nan 8.150 nan 0.000 0.444 187 V N -0.157 119.778 119.914 0.035 0.000 2.295 187 V HA -0.305 3.815 4.120 -0.001 0.000 0.246 187 V C 2.483 178.597 176.094 0.034 0.000 1.049 187 V CA 2.564 64.879 62.300 0.025 0.000 1.024 187 V CB -1.052 30.784 31.823 0.021 0.000 0.648 187 V HN 0.860 nan 8.190 nan 0.000 0.447 188 H N 0.817 119.877 119.070 -0.017 0.000 2.289 188 H HA -0.260 4.296 4.556 -0.001 0.000 0.296 188 H C 2.226 177.547 175.328 -0.012 0.000 1.091 188 H CA 2.538 58.577 56.048 -0.016 0.000 1.274 188 H CB -0.195 29.558 29.762 -0.014 0.000 1.364 188 H HN 0.452 nan 8.280 nan 0.000 0.490 189 E N 0.116 120.175 120.200 -0.235 0.000 2.085 189 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 189 E C 1.783 178.282 176.600 -0.169 0.000 0.994 189 E CA 1.773 58.028 56.400 -0.242 0.000 0.801 189 E CB -0.349 29.297 29.700 -0.090 0.000 0.743 189 E HN 0.592 nan 8.360 nan 0.000 0.453 190 D N -0.133 120.208 120.400 -0.098 0.000 2.117 190 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 190 D C 2.042 178.294 176.300 -0.079 0.000 0.987 190 D CA 1.181 55.142 54.000 -0.066 0.000 0.829 190 D CB -0.235 40.545 40.800 -0.034 0.000 0.961 190 D HN 0.311 nan 8.370 nan 0.000 0.460 191 I N 0.406 120.921 120.570 -0.092 0.000 2.179 191 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 191 I C 2.618 178.667 176.117 -0.113 0.000 1.088 191 I CA 0.848 62.100 61.300 -0.080 0.000 1.357 191 I CB -0.133 37.840 38.000 -0.045 0.000 1.051 191 I HN -0.073 nan 8.210 nan 0.000 0.409 192 R N 0.689 121.067 120.500 -0.204 0.000 2.083 192 R HA -0.161 4.178 4.340 -0.001 0.000 0.237 192 R C 2.289 178.522 176.300 -0.111 0.000 1.137 192 R CA 1.678 57.665 56.100 -0.190 0.000 0.951 192 R CB -0.188 29.919 30.300 -0.322 0.000 0.851 192 R HN 0.158 nan 8.270 nan 0.000 0.434 193 V N 1.320 121.172 119.914 -0.103 0.000 2.295 193 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 193 V C 2.365 178.429 176.094 -0.050 0.000 1.049 193 V CA 1.715 63.978 62.300 -0.062 0.000 1.024 193 V CB -0.378 31.413 31.823 -0.053 0.000 0.648 193 V HN 0.344 nan 8.190 nan 0.000 0.447 194 L N -0.259 120.933 121.223 -0.051 0.000 2.083 194 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 194 L C 2.575 179.413 176.870 -0.053 0.000 1.083 194 L CA 1.531 56.346 54.840 -0.042 0.000 0.752 194 L CB -0.552 41.486 42.059 -0.035 0.000 0.899 194 L HN 0.302 nan 8.230 nan 0.000 0.433 195 S N -0.788 114.872 115.700 -0.067 0.000 2.371 195 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 195 S C 1.855 176.398 174.600 -0.095 0.000 1.029 195 S CA 0.841 58.990 58.200 -0.085 0.000 0.978 195 S CB -0.119 63.026 63.200 -0.090 0.000 0.833 195 S HN 0.380 nan 8.310 nan 0.000 0.466 196 E N 1.408 121.564 120.200 -0.073 0.000 2.110 196 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 196 E C 1.542 178.121 176.600 -0.035 0.000 0.988 196 E CA 0.979 57.350 56.400 -0.049 0.000 0.804 196 E CB -0.391 29.316 29.700 0.011 0.000 0.745 196 E HN 0.419 nan 8.360 nan 0.000 0.458 197 D N 0.610 120.991 120.400 -0.033 0.000 2.097 197 D HA -0.119 4.521 4.640 -0.001 0.000 0.195 197 D C 1.864 178.143 176.300 -0.034 0.000 0.989 197 D CA 1.594 55.579 54.000 -0.025 0.000 0.827 197 D CB -0.314 40.473 40.800 -0.023 0.000 0.966 197 D HN 0.158 nan 8.370 nan 0.000 0.456 198 A N 0.531 123.320 122.820 -0.051 0.000 1.902 198 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 198 A C 2.389 179.933 177.584 -0.067 0.000 1.181 198 A CA 0.888 52.890 52.037 -0.059 0.000 0.623 198 A CB -0.724 18.232 19.000 -0.073 0.000 0.818 198 A HN 0.203 nan 8.150 nan 0.000 0.443 199 I N -0.192 120.323 120.570 -0.092 0.000 2.127 199 I HA -0.327 3.843 4.170 -0.001 0.000 0.241 199 I C 3.018 179.108 176.117 -0.045 0.000 1.075 199 I CA 1.188 62.424 61.300 -0.107 0.000 1.334 199 I CB -0.416 37.450 38.000 -0.224 0.000 1.040 199 I HN 0.368 nan 8.210 nan 0.000 0.405 200 A N 0.706 123.515 122.820 -0.019 0.000 1.883 200 A HA -0.289 4.031 4.320 -0.001 0.000 0.217 200 A C 2.472 180.054 177.584 -0.003 0.000 1.186 200 A CA 2.850 54.892 52.037 0.008 0.000 0.624 200 A CB -1.324 17.686 19.000 0.018 0.000 0.822 200 A HN 0.551 nan 8.150 nan 0.000 0.444 201 T N -2.169 112.377 114.554 -0.013 0.000 2.777 201 T HA 0.069 4.419 4.350 -0.001 0.000 0.266 201 T C 1.975 176.665 174.700 -0.017 0.000 1.040 201 T CA 1.936 64.028 62.100 -0.013 0.000 1.141 201 T CB -0.743 68.116 68.868 -0.015 0.000 0.868 201 T HN 0.738 nan 8.240 nan 0.000 0.444 202 A N 2.474 125.277 122.820 -0.028 0.000 1.896 202 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 202 A C 2.684 180.256 177.584 -0.020 0.000 1.206 202 A CA 3.176 55.194 52.037 -0.031 0.000 0.647 202 A CB -2.010 16.962 19.000 -0.047 0.000 0.828 202 A HN 0.891 nan 8.150 nan 0.000 0.455 203 T N -2.182 112.364 114.554 -0.014 0.000 3.288 203 T HA -0.070 4.279 4.350 -0.001 0.000 0.267 203 T C 0.953 175.651 174.700 -0.003 0.000 1.201 203 T CA 1.636 63.733 62.100 -0.005 0.000 1.036 203 T CB -0.408 68.463 68.868 0.005 0.000 0.891 203 T HN 0.709 nan 8.240 nan 0.000 0.571 204 E N -0.016 120.181 120.200 -0.006 0.000 2.453 204 E HA 0.237 4.586 4.350 -0.001 0.000 0.211 204 E C 0.965 177.563 176.600 -0.003 0.000 0.897 204 E CA 0.235 56.633 56.400 -0.003 0.000 1.063 204 E CB 0.609 30.308 29.700 -0.002 0.000 1.080 204 E HN 0.647 nan 8.360 nan 0.000 0.512 205 K N 2.355 122.751 120.400 -0.006 0.000 2.267 205 K HA 0.458 4.778 4.320 -0.001 0.000 0.246 205 K C -2.892 173.704 176.600 -0.007 0.000 0.954 205 K CA -2.143 54.141 56.287 -0.005 0.000 0.824 205 K CB 0.202 32.699 32.500 -0.005 0.000 1.167 205 K HN -0.204 nan 8.250 nan 0.000 0.431 206 P HA 0.152 nan 4.420 nan 0.000 0.269 206 P C -0.249 177.046 177.300 -0.009 0.000 1.215 206 P CA -0.648 62.451 63.100 -0.003 0.000 0.780 206 P CB 0.377 32.079 31.700 0.003 0.000 0.898 207 L N 2.045 123.262 121.223 -0.011 0.000 2.499 207 L HA 0.341 4.681 4.340 -0.001 0.000 0.273 207 L C 0.758 177.619 176.870 -0.014 0.000 1.195 207 L CA 0.608 55.436 54.840 -0.020 0.000 0.882 207 L CB -0.449 41.598 42.059 -0.020 0.000 1.133 207 L HN 0.525 nan 8.230 nan 0.000 0.483 208 G N 3.999 112.787 108.800 -0.020 0.000 2.588 208 G HA2 0.348 4.308 3.960 -0.001 0.000 0.281 208 G HA3 0.348 4.308 3.960 -0.001 0.000 0.281 208 G C -0.878 174.013 174.900 -0.015 0.000 1.236 208 G CA -0.577 44.517 45.100 -0.011 0.000 0.969 208 G HN 0.718 nan 8.290 nan 0.000 0.504 209 E N -0.655 119.545 120.200 -0.001 0.000 2.176 209 E HA 0.244 4.594 4.350 -0.001 0.000 0.267 209 E C -0.855 175.735 176.600 -0.016 0.000 0.893 209 E CA -0.791 55.611 56.400 0.003 0.000 0.761 209 E CB 2.379 32.106 29.700 0.045 0.000 1.133 209 E HN 0.242 nan 8.360 nan 0.000 0.409 210 L N 4.096 125.265 121.223 -0.090 0.000 2.455 210 L HA -0.010 4.330 4.340 -0.001 0.000 0.272 210 L C -0.213 176.652 176.870 -0.008 0.000 1.174 210 L CA 0.478 55.194 54.840 -0.207 0.000 0.869 210 L CB -0.222 41.551 42.059 -0.477 0.000 1.130 210 L HN 0.715 nan 8.230 nan 0.000 0.474 211 W N 4.201 125.547 121.300 0.076 0.000 4.849 211 W HA -0.287 4.373 4.660 -0.000 0.000 0.358 211 W C 0.439 176.996 176.519 0.063 0.000 1.331 211 W CA 0.980 58.372 57.345 0.078 0.000 0.844 211 W CB -1.816 27.685 29.460 0.067 0.000 2.434 211 W HN 0.721 nan 8.180 nan 0.000 1.458 212 K N 0.000 120.536 120.400 0.227 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.382 56.287 0.158 0.000 0.838 212 K CB 0.000 32.580 32.500 0.134 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543