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 3hl4_1_A DATA FIRST_RESID 40 DATA SEQUENCE GLRQPAPFSD EIEVDFSKPY VRVTMEEACR GTPCERPVRV YADGIFDLFH DATA SEQUENCE SGHARALMQA KNLFPNTYLI VGVCSDELTH NFKGFTVMNE NERYDAVQHC DATA SEQUENCE RYVDEVVRNA PWTLTPEFLA EHRIDFVAHD DIPYSSAGSD DVYKHIKEAG DATA SEQUENCE MFAPTQRTEG ISTSDIITRI VRDYDV 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 40 G HA2 0.000 nan 3.960 nan 0.000 0.244 40 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 40 G C 0.000 174.883 174.900 -0.028 0.000 0.946 40 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 41 L N 0.305 121.505 121.223 -0.038 0.000 2.341 41 L HA 0.699 5.038 4.340 -0.002 0.000 0.267 41 L C 0.964 177.810 176.870 -0.040 0.000 1.009 41 L CA -0.813 54.002 54.840 -0.043 0.000 0.819 41 L CB 2.622 44.645 42.059 -0.060 0.000 1.323 41 L HN 0.513 nan 8.230 nan 0.000 0.425 42 R N -0.564 119.914 120.500 -0.037 0.000 2.507 42 R HA 0.220 4.559 4.340 -0.002 0.000 0.230 42 R C -0.354 175.929 176.300 -0.030 0.000 0.897 42 R CA -0.194 55.887 56.100 -0.031 0.000 1.006 42 R CB 0.917 31.202 30.300 -0.025 0.000 1.341 42 R HN 0.488 nan 8.270 nan 0.000 0.604 43 Q N 0.670 120.448 119.800 -0.037 0.000 2.387 43 Q HA 0.432 4.771 4.340 -0.002 0.000 0.273 43 Q C -2.475 173.489 176.000 -0.060 0.000 1.089 43 Q CA -2.181 53.598 55.803 -0.040 0.000 0.824 43 Q CB 1.425 30.136 28.738 -0.045 0.000 1.367 43 Q HN -0.086 nan 8.270 nan 0.000 0.443 44 P HA 0.146 nan 4.420 nan 0.000 0.270 44 P C -0.950 176.217 177.300 -0.221 0.000 1.223 44 P CA -0.260 62.747 63.100 -0.155 0.000 0.785 44 P CB 0.319 31.869 31.700 -0.251 0.000 0.923 45 A N 3.538 126.189 122.820 -0.281 0.000 2.548 45 A HA 0.255 4.574 4.320 -0.002 0.000 0.247 45 A C -1.826 175.540 177.584 -0.363 0.000 1.067 45 A CA -0.730 51.135 52.037 -0.286 0.000 0.757 45 A CB -1.230 17.585 19.000 -0.309 0.000 0.996 45 A HN 0.414 nan 8.150 nan 0.000 0.504 46 P HA 0.166 nan 4.420 nan 0.000 0.272 46 P C -0.489 176.647 177.300 -0.273 0.000 1.230 46 P CA -0.046 62.902 63.100 -0.253 0.000 0.788 46 P CB 0.309 31.959 31.700 -0.084 0.000 0.949 47 F N 0.166 120.072 119.950 -0.073 0.000 2.450 47 F HA 0.047 4.573 4.527 -0.002 0.000 0.339 47 F C 2.374 178.156 175.800 -0.030 0.000 1.146 47 F CA 0.297 58.251 58.000 -0.077 0.000 1.267 47 F CB -0.411 38.534 39.000 -0.092 0.000 1.178 47 F HN 0.279 nan 8.300 nan 0.000 0.585 48 S N 0.379 116.214 115.700 0.224 0.000 2.420 48 S HA -0.209 4.260 4.470 -0.002 0.000 0.237 48 S C 1.652 176.325 174.600 0.121 0.000 1.023 48 S CA 1.621 59.921 58.200 0.166 0.000 0.991 48 S CB -0.349 62.974 63.200 0.204 0.000 0.792 48 S HN 0.652 nan 8.310 nan 0.000 0.488 49 D N 1.153 121.622 120.400 0.116 0.000 2.221 49 D HA -0.093 4.545 4.640 -0.002 0.000 0.204 49 D C 1.538 177.874 176.300 0.061 0.000 0.982 49 D CA 1.016 55.059 54.000 0.072 0.000 0.857 49 D CB -0.233 40.603 40.800 0.059 0.000 0.934 49 D HN 0.679 nan 8.370 nan 0.000 0.475 50 E N -0.525 119.724 120.200 0.082 0.000 2.465 50 E HA 0.132 4.481 4.350 -0.002 0.000 0.191 50 E C -0.073 176.540 176.600 0.022 0.000 1.053 50 E CA -0.045 56.386 56.400 0.050 0.000 0.869 50 E CB 0.576 30.309 29.700 0.056 0.000 0.977 50 E HN 0.218 nan 8.360 nan 0.000 0.483 51 I N 1.817 122.398 120.570 0.018 0.000 2.389 51 I HA 0.104 4.273 4.170 -0.002 0.000 0.288 51 I C -0.027 176.052 176.117 -0.064 0.000 0.999 51 I CA -0.705 60.592 61.300 -0.006 0.000 1.129 51 I CB 1.572 39.592 38.000 0.033 0.000 1.288 51 I HN -0.186 nan 8.210 nan 0.000 0.444 52 E N 5.438 125.584 120.200 -0.090 0.000 2.194 52 E HA 0.318 4.667 4.350 -0.002 0.000 0.284 52 E C -0.702 175.758 176.600 -0.234 0.000 1.035 52 E CA -0.319 55.983 56.400 -0.163 0.000 0.836 52 E CB 1.705 31.323 29.700 -0.136 0.000 1.070 52 E HN 0.225 nan 8.360 nan 0.000 0.401 53 V N 2.944 122.621 119.914 -0.395 0.000 2.481 53 V HA 0.044 4.163 4.120 -0.002 0.000 0.286 53 V C 0.343 176.094 176.094 -0.572 0.000 1.042 53 V CA -0.797 61.220 62.300 -0.471 0.000 0.928 53 V CB 1.647 33.137 31.823 -0.554 0.000 0.986 53 V HN 0.485 nan 8.190 nan 0.000 0.462 54 D N 3.437 123.639 120.400 -0.331 0.000 2.416 54 D HA 0.141 4.780 4.640 -0.002 0.000 0.240 54 D C 0.603 176.837 176.300 -0.110 0.000 1.250 54 D CA -0.129 53.741 54.000 -0.217 0.000 0.967 54 D CB 0.206 40.940 40.800 -0.110 0.000 1.059 54 D HN 0.362 nan 8.370 nan 0.000 0.512 55 F N 1.430 121.343 119.950 -0.061 0.000 2.722 55 F HA -0.081 4.445 4.527 -0.001 0.000 0.298 55 F C 2.510 178.284 175.800 -0.042 0.000 1.175 55 F CA 0.204 58.167 58.000 -0.061 0.000 1.462 55 F CB -0.742 38.217 39.000 -0.068 0.000 1.111 55 F HN 0.323 nan 8.300 nan 0.000 0.592 56 S N 0.480 116.250 115.700 0.116 0.000 2.345 56 S HA -0.118 4.350 4.470 -0.002 0.000 0.220 56 S C 0.936 175.568 174.600 0.054 0.000 1.031 56 S CA 0.463 58.701 58.200 0.063 0.000 0.996 56 S CB -0.266 62.950 63.200 0.026 0.000 0.882 56 S HN 0.278 nan 8.310 nan 0.000 0.445 57 K N 3.366 123.791 120.400 0.042 0.000 2.436 57 K HA 0.194 4.513 4.320 -0.002 0.000 0.282 57 K C -2.459 174.183 176.600 0.070 0.000 1.044 57 K CA -1.136 55.174 56.287 0.038 0.000 1.028 57 K CB 0.157 32.668 32.500 0.017 0.000 0.919 57 K HN 0.370 nan 8.250 nan 0.000 0.474 58 P HA -0.107 nan 4.420 nan 0.000 0.274 58 P C -0.903 176.478 177.300 0.135 0.000 1.237 58 P CA -0.373 62.775 63.100 0.080 0.000 0.793 58 P CB 0.345 32.072 31.700 0.045 0.000 0.977 59 Y N 2.198 122.490 120.300 -0.013 0.000 2.730 59 Y HA 0.204 4.752 4.550 -0.003 0.000 0.357 59 Y C -0.733 175.147 175.900 -0.032 0.000 1.167 59 Y CA -0.463 57.623 58.100 -0.024 0.000 1.579 59 Y CB -0.736 37.706 38.460 -0.030 0.000 1.262 59 Y HN -0.035 nan 8.280 nan 0.000 0.510 60 V N 8.095 127.982 119.914 -0.045 0.000 2.376 60 V HA 0.434 4.553 4.120 -0.002 0.000 0.287 60 V C 0.043 176.014 176.094 -0.205 0.000 1.015 60 V CA -1.050 61.144 62.300 -0.176 0.000 0.834 60 V CB 1.286 33.061 31.823 -0.080 0.000 1.001 60 V HN 0.585 nan 8.190 nan 0.000 0.428 61 R N 2.071 122.364 120.500 -0.344 0.000 2.531 61 R HA 0.537 4.876 4.340 -0.002 0.000 0.273 61 R C -0.330 175.860 176.300 -0.185 0.000 1.070 61 R CA -0.394 55.537 56.100 -0.281 0.000 1.112 61 R CB 1.951 32.023 30.300 -0.380 0.000 1.049 61 R HN 0.522 nan 8.270 nan 0.000 0.508 62 V N 2.033 121.851 119.914 -0.160 0.000 2.686 62 V HA 0.191 4.310 4.120 -0.002 0.000 0.295 62 V C 0.421 176.492 176.094 -0.038 0.000 1.057 62 V CA -0.207 62.043 62.300 -0.083 0.000 1.012 62 V CB 1.744 33.536 31.823 -0.051 0.000 1.006 62 V HN 0.991 nan 8.190 nan 0.000 0.477 63 T N 4.537 119.108 114.554 0.027 0.000 2.828 63 T HA 0.183 4.532 4.350 -0.002 0.000 0.290 63 T C 1.273 176.103 174.700 0.218 0.000 1.019 63 T CA -0.448 61.719 62.100 0.113 0.000 1.031 63 T CB 0.838 69.740 68.868 0.056 0.000 1.001 63 T HN 0.618 nan 8.240 nan 0.000 0.531 64 M N 0.625 120.389 119.600 0.274 0.000 2.089 64 M HA -0.142 4.337 4.480 -0.002 0.000 0.257 64 M C 2.101 178.434 176.300 0.053 0.000 1.071 64 M CA 1.976 57.337 55.300 0.102 0.000 1.096 64 M CB -1.401 31.260 32.600 0.102 0.000 1.330 64 M HN 0.762 nan 8.290 nan 0.000 0.403 65 E N 0.290 120.527 120.200 0.061 0.000 2.051 65 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 65 E C 1.910 178.524 176.600 0.024 0.000 0.991 65 E CA 1.459 57.884 56.400 0.042 0.000 0.799 65 E CB -0.277 29.444 29.700 0.036 0.000 0.748 65 E HN 0.561 nan 8.360 nan 0.000 0.449 66 E N 0.108 120.315 120.200 0.011 0.000 2.106 66 E HA -0.093 4.255 4.350 -0.002 0.000 0.192 66 E C 1.988 178.565 176.600 -0.038 0.000 0.984 66 E CA 0.888 57.283 56.400 -0.007 0.000 0.806 66 E CB -0.137 29.556 29.700 -0.012 0.000 0.750 66 E HN 0.272 nan 8.360 nan 0.000 0.458 67 A N 0.575 123.328 122.820 -0.113 0.000 1.902 67 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 67 A C 2.303 179.842 177.584 -0.075 0.000 1.181 67 A CA 1.223 53.062 52.037 -0.331 0.000 0.623 67 A CB -0.767 17.622 19.000 -1.018 0.000 0.818 67 A HN 0.387 nan 8.150 nan 0.000 0.443 68 C N -1.267 118.087 119.300 0.091 0.000 2.448 68 C HA 0.061 4.520 4.460 -0.002 0.000 0.280 68 C C 2.711 177.768 174.990 0.112 0.000 1.398 68 C CA 0.596 59.743 59.018 0.215 0.000 1.774 68 C CB -1.315 26.526 27.740 0.168 0.000 1.888 68 C HN 0.562 nan 8.230 nan 0.000 0.519 69 R N 0.502 121.039 120.500 0.062 0.000 2.148 69 R HA 0.199 4.537 4.340 -0.002 0.000 0.223 69 R C 0.837 177.162 176.300 0.042 0.000 1.088 69 R CA 1.004 57.129 56.100 0.042 0.000 0.985 69 R CB -0.098 30.217 30.300 0.026 0.000 0.880 69 R HN 0.558 nan 8.270 nan 0.000 0.451 70 G N 1.194 110.021 108.800 0.045 0.000 3.438 70 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.684 70 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.684 70 G C -0.192 174.724 174.900 0.027 0.000 1.192 70 G CA -0.408 44.721 45.100 0.048 0.000 1.013 70 G HN 0.167 nan 8.290 nan 0.000 0.530 71 T N 1.300 115.868 114.554 0.022 0.000 2.816 71 T HA 0.745 5.094 4.350 -0.002 0.000 0.282 71 T C -1.970 172.739 174.700 0.016 0.000 0.993 71 T CA -1.341 60.765 62.100 0.010 0.000 0.994 71 T CB 1.546 70.414 68.868 -0.000 0.000 1.025 71 T HN 0.370 nan 8.240 nan 0.000 0.529 72 P HA 0.212 nan 4.420 nan 0.000 0.269 72 P C 0.817 178.125 177.300 0.013 0.000 1.209 72 P CA -0.551 62.554 63.100 0.009 0.000 0.776 72 P CB 0.097 31.798 31.700 0.001 0.000 0.876 73 C N 1.423 120.733 119.300 0.016 0.000 2.369 73 C HA -0.208 4.251 4.460 -0.002 0.000 0.273 73 C C 2.228 177.225 174.990 0.012 0.000 1.172 73 C CA 1.255 60.284 59.018 0.019 0.000 1.791 73 C CB -1.372 26.378 27.740 0.015 0.000 2.086 73 C HN 0.679 nan 8.230 nan 0.000 0.459 74 E N -0.531 119.668 120.200 -0.000 0.000 2.418 74 E HA -0.111 4.238 4.350 -0.002 0.000 0.197 74 E C 1.341 177.924 176.600 -0.027 0.000 1.026 74 E CA 0.475 56.867 56.400 -0.015 0.000 0.862 74 E CB -0.065 29.624 29.700 -0.019 0.000 0.799 74 E HN 0.518 nan 8.360 nan 0.000 0.518 75 R N 1.502 121.993 120.500 -0.015 0.000 2.748 75 R HA 0.165 4.504 4.340 -0.002 0.000 0.283 75 R C -2.720 173.579 176.300 -0.002 0.000 1.507 75 R CA -2.160 53.927 56.100 -0.022 0.000 1.666 75 R CB 0.330 30.619 30.300 -0.019 0.000 1.237 75 R HN -0.169 nan 8.270 nan 0.000 0.633 76 P HA -0.023 nan 4.420 nan 0.000 0.269 76 P C -0.305 177.036 177.300 0.069 0.000 1.215 76 P CA -0.139 63.001 63.100 0.066 0.000 0.780 76 P CB 1.026 32.799 31.700 0.122 0.000 0.898 77 V N 4.209 124.183 119.914 0.100 0.000 2.521 77 V HA 0.063 4.182 4.120 -0.002 0.000 0.286 77 V C 1.280 177.506 176.094 0.220 0.000 1.034 77 V CA 0.176 62.538 62.300 0.104 0.000 1.045 77 V CB -0.540 31.291 31.823 0.015 0.000 0.974 77 V HN 0.433 nan 8.190 nan 0.000 0.480 78 R N 3.918 124.539 120.500 0.203 0.000 2.198 78 R HA 0.554 4.892 4.340 -0.002 0.000 0.339 78 R C -0.960 175.535 176.300 0.324 0.000 1.020 78 R CA -0.383 55.882 56.100 0.273 0.000 0.864 78 R CB 1.353 31.762 30.300 0.181 0.000 1.105 78 R HN 0.526 nan 8.270 nan 0.000 0.463 79 V N 4.028 124.160 119.914 0.362 0.000 2.513 79 V HA 0.263 4.382 4.120 -0.002 0.000 0.299 79 V C -0.941 175.362 176.094 0.348 0.000 1.035 79 V CA -0.867 61.654 62.300 0.367 0.000 0.889 79 V CB 1.541 33.565 31.823 0.335 0.000 0.988 79 V HN 0.580 nan 8.190 nan 0.000 0.440 80 Y N 3.567 123.989 120.300 0.202 0.000 2.335 80 Y HA 0.747 5.295 4.550 -0.003 0.000 0.338 80 Y C -0.017 175.976 175.900 0.156 0.000 0.977 80 Y CA -0.615 57.594 58.100 0.181 0.000 1.114 80 Y CB 1.463 40.053 38.460 0.218 0.000 1.182 80 Y HN 0.718 nan 8.280 nan 0.000 0.463 81 A N 5.605 128.266 122.820 -0.265 0.000 2.343 81 A HA 0.604 4.922 4.320 -0.002 0.000 0.316 81 A C -1.450 175.912 177.584 -0.370 0.000 1.104 81 A CA -0.689 51.233 52.037 -0.192 0.000 0.768 81 A CB 0.620 19.615 19.000 -0.007 0.000 1.213 81 A HN 0.764 nan 8.150 nan 0.000 0.456 82 D N 0.918 121.200 120.400 -0.198 0.000 2.414 82 D HA 0.823 5.462 4.640 -0.002 0.000 0.241 82 D C 0.085 176.366 176.300 -0.031 0.000 1.008 82 D CA -0.256 53.668 54.000 -0.128 0.000 1.001 82 D CB 1.679 42.415 40.800 -0.106 0.000 1.277 82 D HN 0.986 nan 8.370 nan 0.000 0.538 83 G N -1.040 107.673 108.800 -0.145 0.000 2.368 83 G HA2 0.324 4.282 3.960 -0.002 0.000 0.293 83 G HA3 0.324 4.282 3.960 -0.002 0.000 0.293 83 G C -0.032 174.593 174.900 -0.458 0.000 1.467 83 G CA -0.720 43.959 45.100 -0.702 0.000 0.804 83 G HN 0.299 nan 8.290 nan 0.000 0.535 84 I N -0.527 119.795 120.570 -0.413 0.000 2.400 84 I HA 0.202 4.371 4.170 -0.002 0.000 0.248 84 I C 1.663 177.754 176.117 -0.043 0.000 1.109 84 I CA 0.415 61.657 61.300 -0.097 0.000 1.425 84 I CB -1.434 36.583 38.000 0.029 0.000 1.094 84 I HN 0.612 nan 8.210 nan 0.000 0.425 85 F N 1.188 121.059 119.950 -0.132 0.000 3.071 85 F HA -0.229 4.297 4.527 -0.002 0.000 0.295 85 F C 0.203 175.931 175.800 -0.119 0.000 0.919 85 F CA -0.057 57.691 58.000 -0.420 0.000 1.050 85 F CB -2.495 36.387 39.000 -0.198 0.000 1.040 85 F HN 0.110 nan 8.300 nan 0.000 0.692 86 D N 1.052 121.524 120.400 0.120 0.000 2.351 86 D HA 0.466 5.105 4.640 -0.002 0.000 0.251 86 D C 0.806 177.271 176.300 0.275 0.000 1.137 86 D CA 0.073 54.181 54.000 0.180 0.000 0.879 86 D CB 0.502 41.396 40.800 0.158 0.000 1.181 86 D HN 0.309 nan 8.370 nan 0.000 0.448 87 L N 3.355 124.725 121.223 0.245 0.000 3.677 87 L HA -0.271 4.068 4.340 -0.002 0.000 0.464 87 L C 0.025 177.100 176.870 0.343 0.000 1.278 87 L CA -0.299 54.706 54.840 0.274 0.000 0.806 87 L CB -1.704 40.516 42.059 0.268 0.000 1.610 87 L HN 0.501 nan 8.230 nan 0.000 0.867 88 F N 2.495 122.550 119.950 0.176 0.000 2.417 88 F HA 0.002 4.528 4.527 -0.002 0.000 0.412 88 F C 1.207 177.155 175.800 0.246 0.000 0.964 88 F CA 0.840 58.946 58.000 0.177 0.000 1.081 88 F CB 0.077 39.113 39.000 0.060 0.000 0.909 88 F HN 0.400 nan 8.300 nan 0.000 0.522 89 H N 1.246 120.265 119.070 -0.085 0.000 2.906 89 H HA 0.502 5.057 4.556 -0.002 0.000 0.337 89 H C 0.783 175.930 175.328 -0.303 0.000 1.257 89 H CA -0.676 55.277 56.048 -0.159 0.000 1.192 89 H CB 0.402 30.100 29.762 -0.106 0.000 1.912 89 H HN 0.188 nan 8.280 nan 0.000 0.573 90 S N -0.322 115.422 115.700 0.075 0.000 2.399 90 S HA -0.112 4.357 4.470 -0.002 0.000 0.231 90 S C 2.186 176.811 174.600 0.042 0.000 1.022 90 S CA 1.265 59.480 58.200 0.025 0.000 0.983 90 S CB -0.818 62.399 63.200 0.029 0.000 0.803 90 S HN 0.829 nan 8.310 nan 0.000 0.480 91 G N 1.111 110.024 108.800 0.188 0.000 2.491 91 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 91 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 91 G C 1.003 175.885 174.900 -0.030 0.000 1.180 91 G CA 1.132 46.275 45.100 0.072 0.000 0.774 91 G HN 0.605 nan 8.290 nan 0.000 0.562 92 H N 0.491 119.468 119.070 -0.154 0.000 2.319 92 H HA 0.062 4.617 4.556 -0.002 0.000 0.299 92 H C 2.953 178.226 175.328 -0.091 0.000 1.092 92 H CA 1.036 56.967 56.048 -0.194 0.000 1.302 92 H CB 0.034 29.485 29.762 -0.518 0.000 1.373 92 H HN 0.444 nan 8.280 nan 0.000 0.497 93 A N 1.029 123.804 122.820 -0.074 0.000 1.930 93 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 93 A C 2.237 179.893 177.584 0.121 0.000 1.175 93 A CA 1.282 53.410 52.037 0.153 0.000 0.627 93 A CB -0.311 18.806 19.000 0.195 0.000 0.815 93 A HN 0.298 nan 8.150 nan 0.000 0.443 94 R N -0.443 120.069 120.500 0.019 0.000 2.081 94 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 94 R C 2.472 178.712 176.300 -0.099 0.000 1.131 94 R CA 1.256 57.313 56.100 -0.072 0.000 0.960 94 R CB -0.459 29.810 30.300 -0.052 0.000 0.856 94 R HN 0.516 nan 8.270 nan 0.000 0.436 95 A N 1.107 123.907 122.820 -0.034 0.000 1.902 95 A HA -0.145 4.173 4.320 -0.002 0.000 0.217 95 A C 2.153 179.718 177.584 -0.031 0.000 1.181 95 A CA 1.252 53.268 52.037 -0.035 0.000 0.623 95 A CB -0.551 18.453 19.000 0.007 0.000 0.818 95 A HN 0.186 nan 8.150 nan 0.000 0.443 96 L N -1.334 119.914 121.223 0.043 0.000 2.056 96 L HA -0.179 4.160 4.340 -0.002 0.000 0.207 96 L C 2.799 179.606 176.870 -0.105 0.000 1.078 96 L CA 1.626 56.495 54.840 0.049 0.000 0.749 96 L CB -0.556 41.616 42.059 0.188 0.000 0.901 96 L HN 0.565 nan 8.230 nan 0.000 0.433 97 M N -0.029 119.339 119.600 -0.386 0.000 2.088 97 M HA -0.335 4.144 4.480 -0.002 0.000 0.256 97 M C 2.359 178.417 176.300 -0.403 0.000 1.071 97 M CA 2.030 56.811 55.300 -0.865 0.000 1.097 97 M CB -0.120 31.762 32.600 -1.197 0.000 1.315 97 M HN 0.255 nan 8.290 nan 0.000 0.406 98 Q N -0.220 119.416 119.800 -0.273 0.000 2.084 98 Q HA -0.147 4.191 4.340 -0.002 0.000 0.202 98 Q C 2.156 178.040 176.000 -0.193 0.000 0.978 98 Q CA 1.807 57.484 55.803 -0.210 0.000 0.844 98 Q CB -0.368 28.264 28.738 -0.176 0.000 0.898 98 Q HN 0.735 nan 8.270 nan 0.000 0.426 99 A N 1.196 123.925 122.820 -0.152 0.000 1.902 99 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 99 A C 2.043 179.584 177.584 -0.072 0.000 1.181 99 A CA 1.616 53.586 52.037 -0.113 0.000 0.623 99 A CB -0.339 18.628 19.000 -0.055 0.000 0.818 99 A HN 0.066 nan 8.150 nan 0.000 0.443 100 K N 0.835 121.199 120.400 -0.059 0.000 2.147 100 K HA -0.058 4.261 4.320 -0.002 0.000 0.205 100 K C 1.138 177.720 176.600 -0.030 0.000 1.049 100 K CA 1.574 57.855 56.287 -0.009 0.000 0.936 100 K CB -0.349 32.163 32.500 0.020 0.000 0.722 100 K HN 0.524 nan 8.250 nan 0.000 0.446 101 N N 0.260 118.895 118.700 -0.108 0.000 2.322 101 N HA 0.037 4.776 4.740 -0.002 0.000 0.194 101 N C 1.155 176.533 175.510 -0.219 0.000 1.126 101 N CA 0.077 53.053 53.050 -0.122 0.000 0.845 101 N CB 0.279 38.683 38.487 -0.138 0.000 0.976 101 N HN 0.171 nan 8.380 nan 0.000 0.475 102 L N -0.308 120.712 121.223 -0.338 0.000 2.042 102 L HA -0.096 4.242 4.340 -0.002 0.000 0.210 102 L C 0.019 176.305 176.870 -0.973 0.000 1.076 102 L CA 1.425 55.816 54.840 -0.749 0.000 0.749 102 L CB -0.099 41.375 42.059 -0.975 0.000 0.893 102 L HN -0.001 nan 8.230 nan 0.000 0.432 103 F N -2.898 117.021 119.950 -0.052 0.000 2.620 103 F HA 0.360 4.886 4.527 -0.001 0.000 0.320 103 F C -1.753 174.045 175.800 -0.003 0.000 1.069 103 F CA -2.081 55.900 58.000 -0.032 0.000 0.953 103 F CB 0.107 39.099 39.000 -0.014 0.000 1.322 103 F HN -0.408 nan 8.300 nan 0.000 0.479 104 P HA -0.048 nan 4.420 nan 0.000 0.220 104 P C -0.310 177.060 177.300 0.117 0.000 1.152 104 P CA 1.170 64.340 63.100 0.116 0.000 0.812 104 P CB 0.258 32.013 31.700 0.091 0.000 0.792 105 N N -0.359 118.426 118.700 0.142 0.000 2.626 105 N HA 0.176 4.914 4.740 -0.002 0.000 0.249 105 N C -1.359 174.255 175.510 0.173 0.000 1.021 105 N CA -0.125 53.002 53.050 0.127 0.000 0.886 105 N CB 0.174 38.715 38.487 0.090 0.000 1.149 105 N HN -0.273 nan 8.380 nan 0.000 0.517 106 T N 2.441 117.111 114.554 0.195 0.000 2.863 106 T HA 0.288 4.637 4.350 -0.002 0.000 0.285 106 T C -1.422 173.428 174.700 0.250 0.000 1.009 106 T CA -0.322 61.926 62.100 0.246 0.000 0.989 106 T CB 1.014 70.026 68.868 0.241 0.000 1.004 106 T HN 0.330 nan 8.240 nan 0.000 0.455 107 Y N 3.314 123.686 120.300 0.120 0.000 2.326 107 Y HA 0.642 5.191 4.550 -0.001 0.000 0.331 107 Y C -1.287 174.679 175.900 0.109 0.000 0.962 107 Y CA -1.332 56.824 58.100 0.092 0.000 1.167 107 Y CB 0.839 39.345 38.460 0.077 0.000 1.148 107 Y HN 0.513 nan 8.280 nan 0.000 0.463 108 L N 7.878 129.002 121.223 -0.164 0.000 2.282 108 L HA 0.614 4.952 4.340 -0.002 0.000 0.288 108 L C -1.408 175.388 176.870 -0.124 0.000 1.033 108 L CA -0.376 54.436 54.840 -0.047 0.000 0.807 108 L CB 0.655 42.689 42.059 -0.041 0.000 1.209 108 L HN 0.603 nan 8.230 nan 0.000 0.423 109 I N 5.631 126.238 120.570 0.061 0.000 2.378 109 I HA 0.433 4.602 4.170 -0.002 0.000 0.291 109 I C -0.801 175.326 176.117 0.015 0.000 0.992 109 I CA -0.792 60.568 61.300 0.099 0.000 1.154 109 I CB 1.937 40.129 38.000 0.320 0.000 1.315 109 I HN 0.241 nan 8.210 nan 0.000 0.448 110 V N 5.168 125.044 119.914 -0.064 0.000 2.357 110 V HA 0.550 4.669 4.120 -0.002 0.000 0.284 110 V C 0.552 176.598 176.094 -0.079 0.000 1.018 110 V CA -0.545 61.659 62.300 -0.160 0.000 0.841 110 V CB 1.452 33.137 31.823 -0.231 0.000 0.991 110 V HN 0.886 nan 8.190 nan 0.000 0.437 111 G N 3.614 112.308 108.800 -0.176 0.000 2.356 111 G HA2 0.585 4.544 3.960 -0.002 0.000 0.298 111 G HA3 0.585 4.544 3.960 -0.002 0.000 0.298 111 G C -0.940 174.084 174.900 0.207 0.000 1.145 111 G CA -0.335 44.843 45.100 0.131 0.000 0.850 111 G HN 0.547 nan 8.290 nan 0.000 0.487 112 V N 1.579 121.657 119.914 0.274 0.000 2.531 112 V HA 0.267 4.386 4.120 -0.002 0.000 0.301 112 V C -0.009 176.311 176.094 0.377 0.000 1.034 112 V CA -0.888 61.650 62.300 0.396 0.000 0.865 112 V CB 1.510 33.651 31.823 0.530 0.000 0.995 112 V HN 0.911 nan 8.190 nan 0.000 0.424 113 C N 3.633 123.104 119.300 0.286 0.000 2.536 113 C HA 0.503 4.962 4.460 -0.002 0.000 0.396 113 C C 1.291 176.424 174.990 0.238 0.000 1.279 113 C CA -0.468 58.715 59.018 0.274 0.000 2.148 113 C CB 0.719 28.659 27.740 0.334 0.000 2.584 113 C HN 1.038 nan 8.230 nan 0.000 0.579 114 S N 2.278 118.105 115.700 0.211 0.000 2.584 114 S HA 0.036 4.505 4.470 -0.002 0.000 0.270 114 S C 0.808 175.374 174.600 -0.056 0.000 1.346 114 S CA -0.113 58.146 58.200 0.097 0.000 1.018 114 S CB 0.553 63.811 63.200 0.097 0.000 0.899 114 S HN 0.740 nan 8.310 nan 0.000 0.542 115 D N 0.874 121.157 120.400 -0.196 0.000 2.123 115 D HA -0.170 4.469 4.640 -0.002 0.000 0.196 115 D C 1.718 177.682 176.300 -0.560 0.000 0.992 115 D CA 1.702 55.405 54.000 -0.494 0.000 0.833 115 D CB -0.344 40.153 40.800 -0.504 0.000 0.954 115 D HN 0.881 nan 8.370 nan 0.000 0.455 116 E N 0.287 120.332 120.200 -0.259 0.000 2.038 116 E HA -0.196 4.153 4.350 -0.002 0.000 0.195 116 E C 2.239 178.731 176.600 -0.180 0.000 1.000 116 E CA 0.689 56.986 56.400 -0.171 0.000 0.803 116 E CB -0.037 29.614 29.700 -0.080 0.000 0.750 116 E HN 0.031 nan 8.360 nan 0.000 0.448 117 L N 0.763 121.924 121.223 -0.104 0.000 2.012 117 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 117 L C 2.600 179.348 176.870 -0.203 0.000 1.073 117 L CA 2.114 56.902 54.840 -0.086 0.000 0.748 117 L CB -0.904 41.262 42.059 0.179 0.000 0.891 117 L HN 0.211 nan 8.230 nan 0.000 0.431 118 T N -2.247 112.268 114.554 -0.064 0.000 2.746 118 T HA -0.217 4.132 4.350 -0.002 0.000 0.267 118 T C 1.733 176.426 174.700 -0.012 0.000 1.039 118 T CA 1.693 63.812 62.100 0.031 0.000 1.142 118 T CB -0.519 68.418 68.868 0.114 0.000 0.866 118 T HN 0.515 nan 8.240 nan 0.000 0.444 119 H N 0.882 119.901 119.070 -0.086 0.000 2.353 119 H HA -0.009 4.546 4.556 -0.002 0.000 0.300 119 H C 2.498 177.724 175.328 -0.169 0.000 1.090 119 H CA 1.200 57.196 56.048 -0.087 0.000 1.327 119 H CB -0.101 29.617 29.762 -0.073 0.000 1.383 119 H HN 0.412 nan 8.280 nan 0.000 0.508 120 N N -0.103 118.475 118.700 -0.204 0.000 2.120 120 N HA -0.138 4.600 4.740 -0.002 0.000 0.188 120 N C 0.687 175.850 175.510 -0.578 0.000 1.024 120 N CA 1.011 53.779 53.050 -0.471 0.000 0.852 120 N CB 0.072 38.086 38.487 -0.789 0.000 1.003 120 N HN 0.163 nan 8.380 nan 0.000 0.424 121 F N -0.229 119.470 119.950 -0.420 0.000 2.717 121 F HA 0.285 4.811 4.527 -0.002 0.000 0.297 121 F C 2.008 177.687 175.800 -0.202 0.000 1.113 121 F CA 0.199 57.890 58.000 -0.514 0.000 1.319 121 F CB 0.424 38.625 39.000 -1.333 0.000 1.097 121 F HN -0.153 nan 8.300 nan 0.000 0.595 122 K N -1.042 119.415 120.400 0.094 0.000 2.585 122 K HA 0.500 4.819 4.320 -0.002 0.000 0.198 122 K C 0.738 177.454 176.600 0.194 0.000 1.403 122 K CA 0.842 57.285 56.287 0.260 0.000 1.021 122 K CB 1.063 33.862 32.500 0.498 0.000 1.558 122 K HN 0.189 nan 8.250 nan 0.000 0.524 123 G N 0.455 109.367 108.800 0.187 0.000 2.320 123 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.274 123 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.274 123 G C -1.788 173.280 174.900 0.281 0.000 1.324 123 G CA -0.660 44.560 45.100 0.200 0.000 0.957 123 G HN 0.075 nan 8.290 nan 0.000 0.481 124 F N 2.235 122.244 119.950 0.097 0.000 2.459 124 F HA 0.560 5.086 4.527 -0.002 0.000 0.346 124 F C 1.287 177.195 175.800 0.179 0.000 1.128 124 F CA 0.734 58.777 58.000 0.070 0.000 1.268 124 F CB 1.227 40.222 39.000 -0.008 0.000 1.161 124 F HN 0.676 nan 8.300 nan 0.000 0.583 125 T N 3.140 117.387 114.554 -0.512 0.000 2.779 125 T HA 0.421 4.770 4.350 -0.002 0.000 0.280 125 T C 0.734 175.162 174.700 -0.454 0.000 0.987 125 T CA -0.853 61.076 62.100 -0.285 0.000 0.966 125 T CB 1.282 70.066 68.868 -0.139 0.000 0.933 125 T HN 0.392 nan 8.240 nan 0.000 0.442 126 V N 1.940 121.841 119.914 -0.023 0.000 2.270 126 V HA -0.023 4.096 4.120 -0.002 0.000 0.245 126 V C 1.357 177.465 176.094 0.023 0.000 1.043 126 V CA 1.228 63.588 62.300 0.100 0.000 1.014 126 V CB -0.544 31.380 31.823 0.168 0.000 0.645 126 V HN 0.803 nan 8.190 nan 0.000 0.447 127 M N 1.985 121.594 119.600 0.015 0.000 2.233 127 M HA 0.311 4.790 4.480 -0.002 0.000 0.355 127 M C 0.012 176.274 176.300 -0.063 0.000 1.191 127 M CA -0.780 54.521 55.300 0.002 0.000 1.101 127 M CB 0.392 33.015 32.600 0.038 0.000 1.592 127 M HN 0.516 nan 8.290 nan 0.000 0.461 128 N N 1.740 120.396 118.700 -0.074 0.000 2.347 128 N HA 0.074 4.813 4.740 -0.002 0.000 0.253 128 N C 0.697 176.085 175.510 -0.203 0.000 1.274 128 N CA -0.262 52.715 53.050 -0.122 0.000 0.941 128 N CB 0.451 38.888 38.487 -0.084 0.000 1.200 128 N HN 0.682 nan 8.380 nan 0.000 0.514 129 E N -0.309 119.714 120.200 -0.294 0.000 2.085 129 E HA -0.310 4.039 4.350 -0.002 0.000 0.194 129 E C 0.604 176.680 176.600 -0.873 0.000 0.994 129 E CA 1.245 57.287 56.400 -0.595 0.000 0.801 129 E CB -0.414 28.979 29.700 -0.512 0.000 0.743 129 E HN 0.536 nan 8.360 nan 0.000 0.453 130 N N 1.202 119.648 118.700 -0.424 0.000 2.188 130 N HA -0.125 4.614 4.740 -0.002 0.000 0.184 130 N C 1.604 177.056 175.510 -0.096 0.000 1.018 130 N CA 1.359 54.293 53.050 -0.195 0.000 0.858 130 N CB -0.142 38.332 38.487 -0.022 0.000 0.989 130 N HN 0.393 nan 8.380 nan 0.000 0.426 131 E N 0.459 120.600 120.200 -0.098 0.000 2.150 131 E HA -0.041 4.308 4.350 -0.002 0.000 0.193 131 E C 1.952 178.528 176.600 -0.040 0.000 0.985 131 E CA 0.715 57.098 56.400 -0.029 0.000 0.814 131 E CB 0.092 29.786 29.700 -0.010 0.000 0.752 131 E HN 0.330 nan 8.360 nan 0.000 0.466 132 R N -0.414 120.013 120.500 -0.121 0.000 2.093 132 R HA -0.065 4.274 4.340 -0.002 0.000 0.224 132 R C 1.952 178.253 176.300 0.002 0.000 1.101 132 R CA 0.823 56.887 56.100 -0.059 0.000 0.979 132 R CB -0.189 30.085 30.300 -0.043 0.000 0.877 132 R HN 0.191 nan 8.270 nan 0.000 0.441 133 Y N 1.373 121.696 120.300 0.038 0.000 2.128 133 Y HA -0.244 4.305 4.550 -0.001 0.000 0.284 133 Y C 2.106 177.997 175.900 -0.015 0.000 1.154 133 Y CA 1.069 59.222 58.100 0.089 0.000 1.149 133 Y CB -0.902 37.695 38.460 0.229 0.000 0.976 133 Y HN 0.081 nan 8.280 nan 0.000 0.505 134 D N -0.508 119.981 120.400 0.148 0.000 2.117 134 D HA -0.132 4.507 4.640 -0.002 0.000 0.197 134 D C 2.234 178.392 176.300 -0.237 0.000 0.987 134 D CA 1.336 55.314 54.000 -0.036 0.000 0.829 134 D CB -0.234 40.610 40.800 0.073 0.000 0.961 134 D HN 0.220 nan 8.370 nan 0.000 0.460 135 A N -0.174 122.550 122.820 -0.160 0.000 1.902 135 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 135 A C 2.478 179.649 177.584 -0.690 0.000 1.181 135 A CA 1.512 53.390 52.037 -0.265 0.000 0.623 135 A CB -0.795 18.090 19.000 -0.190 0.000 0.818 135 A HN 0.199 nan 8.150 nan 0.000 0.443 136 V N 0.072 119.545 119.914 -0.736 0.000 2.594 136 V HA -0.287 3.832 4.120 -0.002 0.000 0.253 136 V C 2.503 178.221 176.094 -0.627 0.000 1.069 136 V CA 2.061 63.834 62.300 -0.878 0.000 1.082 136 V CB -0.873 30.548 31.823 -0.671 0.000 0.680 136 V HN 0.625 nan 8.190 nan 0.000 0.469 137 Q N -0.918 118.526 119.800 -0.594 0.000 2.291 137 Q HA -0.143 4.196 4.340 -0.002 0.000 0.205 137 Q C 1.728 177.372 176.000 -0.594 0.000 0.970 137 Q CA 0.999 56.421 55.803 -0.635 0.000 0.876 137 Q CB -0.047 28.209 28.738 -0.802 0.000 0.935 137 Q HN 0.741 nan 8.270 nan 0.000 0.455 138 H N -1.605 117.280 119.070 -0.308 0.000 2.551 138 H HA 0.105 4.660 4.556 -0.002 0.000 0.271 138 H C 0.292 175.483 175.328 -0.227 0.000 0.984 138 H CA -0.338 55.570 56.048 -0.233 0.000 1.164 138 H CB -0.305 29.352 29.762 -0.175 0.000 1.437 138 H HN 0.150 nan 8.280 nan 0.000 0.550 139 C N 2.114 121.277 119.300 -0.228 0.000 2.632 139 C HA 0.082 4.541 4.460 -0.002 0.000 0.415 139 C C 2.358 177.207 174.990 -0.234 0.000 1.332 139 C CA -0.297 58.625 59.018 -0.160 0.000 1.874 139 C CB -0.012 27.654 27.740 -0.124 0.000 2.596 139 C HN 0.599 nan 8.230 nan 0.000 0.590 140 R N 2.361 122.634 120.500 -0.380 0.000 2.133 140 R HA -0.168 4.170 4.340 -0.002 0.000 0.247 140 R C 0.878 176.860 176.300 -0.529 0.000 1.151 140 R CA 2.320 58.080 56.100 -0.567 0.000 0.971 140 R CB -0.204 29.494 30.300 -1.002 0.000 0.866 140 R HN 0.927 nan 8.270 nan 0.000 0.447 141 Y N -1.140 119.139 120.300 -0.036 0.000 2.511 141 Y HA 0.170 4.719 4.550 -0.003 0.000 0.279 141 Y C 0.434 176.274 175.900 -0.100 0.000 1.157 141 Y CA -0.365 57.704 58.100 -0.051 0.000 1.300 141 Y CB 0.274 38.719 38.460 -0.024 0.000 1.052 141 Y HN -0.213 nan 8.280 nan 0.000 0.529 142 V N 1.655 121.524 119.914 -0.076 0.000 2.509 142 V HA 0.071 4.189 4.120 -0.002 0.000 0.284 142 V C 0.477 176.438 176.094 -0.222 0.000 1.047 142 V CA -0.419 61.789 62.300 -0.152 0.000 0.952 142 V CB 1.625 33.326 31.823 -0.204 0.000 0.988 142 V HN 0.262 nan 8.190 nan 0.000 0.469 143 D N 2.357 122.562 120.400 -0.326 0.000 2.380 143 D HA 0.114 4.753 4.640 -0.002 0.000 0.212 143 D C 0.620 176.687 176.300 -0.388 0.000 1.021 143 D CA 0.538 54.252 54.000 -0.477 0.000 0.884 143 D CB 1.313 41.493 40.800 -1.033 0.000 1.001 143 D HN 0.807 nan 8.370 nan 0.000 0.506 144 E N 0.069 120.093 120.200 -0.293 0.000 2.388 144 E HA 0.359 4.707 4.350 -0.002 0.000 0.280 144 E C -2.014 174.536 176.600 -0.084 0.000 1.019 144 E CA -0.625 55.700 56.400 -0.125 0.000 0.806 144 E CB 2.184 31.912 29.700 0.047 0.000 1.246 144 E HN -0.285 nan 8.360 nan 0.000 0.443 145 V N 2.607 122.499 119.914 -0.036 0.000 2.483 145 V HA 0.362 4.481 4.120 -0.002 0.000 0.297 145 V C -0.556 175.622 176.094 0.140 0.000 1.027 145 V CA -0.789 61.520 62.300 0.015 0.000 0.855 145 V CB 1.713 33.509 31.823 -0.045 0.000 0.995 145 V HN 0.577 nan 8.190 nan 0.000 0.424 146 V N 6.054 126.030 119.914 0.103 0.000 2.383 146 V HA 0.474 4.593 4.120 -0.002 0.000 0.275 146 V C 0.464 176.555 176.094 -0.005 0.000 1.036 146 V CA -0.654 61.694 62.300 0.081 0.000 0.889 146 V CB 1.242 33.127 31.823 0.104 0.000 0.985 146 V HN 0.806 nan 8.190 nan 0.000 0.459 147 R N 3.265 123.630 120.500 -0.224 0.000 2.543 147 R HA 0.356 4.695 4.340 -0.002 0.000 0.268 147 R C 0.845 177.066 176.300 -0.131 0.000 1.067 147 R CA -0.624 55.130 56.100 -0.575 0.000 1.142 147 R CB 0.164 29.778 30.300 -1.144 0.000 1.110 147 R HN 0.731 nan 8.270 nan 0.000 0.549 148 N N -0.237 118.498 118.700 0.057 0.000 2.727 148 N HA -0.183 4.556 4.740 -0.002 0.000 0.249 148 N C -1.165 174.445 175.510 0.168 0.000 1.048 148 N CA 0.757 53.901 53.050 0.157 0.000 0.714 148 N CB -0.563 37.983 38.487 0.099 0.000 0.959 148 N HN 0.727 nan 8.380 nan 0.000 0.544 149 A N 0.605 123.539 122.820 0.189 0.000 2.466 149 A HA 0.395 4.713 4.320 -0.002 0.000 0.238 149 A C -1.644 175.968 177.584 0.047 0.000 1.074 149 A CA -0.518 51.606 52.037 0.145 0.000 0.774 149 A CB 0.255 19.375 19.000 0.200 0.000 1.015 149 A HN 0.272 nan 8.150 nan 0.000 0.498 150 P HA 0.039 nan 4.420 nan 0.000 0.279 150 P C 0.559 177.825 177.300 -0.057 0.000 1.252 150 P CA -0.509 62.523 63.100 -0.113 0.000 0.811 150 P CB 0.714 32.218 31.700 -0.326 0.000 1.035 151 W N 1.372 122.571 121.300 -0.169 0.000 2.408 151 W HA -0.040 4.619 4.660 -0.002 0.000 0.311 151 W C -0.198 176.117 176.519 -0.340 0.000 1.190 151 W CA 1.306 58.502 57.345 -0.248 0.000 1.321 151 W CB -0.019 29.234 29.460 -0.345 0.000 1.143 151 W HN 0.176 nan 8.180 nan 0.000 0.501 152 T N 2.063 116.530 114.554 -0.145 0.000 2.797 152 T HA 0.393 4.742 4.350 -0.002 0.000 0.279 152 T C -0.260 174.324 174.700 -0.193 0.000 0.991 152 T CA -0.604 61.364 62.100 -0.220 0.000 0.979 152 T CB 2.046 70.838 68.868 -0.128 0.000 0.943 152 T HN -0.234 nan 8.240 nan 0.000 0.444 153 L N 3.457 124.568 121.223 -0.187 0.000 2.426 153 L HA 0.444 4.783 4.340 -0.002 0.000 0.271 153 L C 1.164 178.028 176.870 -0.011 0.000 1.169 153 L CA -0.308 54.449 54.840 -0.138 0.000 0.836 153 L CB 0.582 42.613 42.059 -0.047 0.000 1.112 153 L HN 0.761 nan 8.230 nan 0.000 0.465 154 T N -1.179 113.398 114.554 0.040 0.000 2.924 154 T HA 0.442 4.791 4.350 -0.002 0.000 0.291 154 T C -2.202 172.576 174.700 0.130 0.000 1.045 154 T CA -1.976 60.165 62.100 0.070 0.000 1.015 154 T CB 2.019 70.925 68.868 0.063 0.000 1.103 154 T HN 0.221 nan 8.240 nan 0.000 0.496 155 P HA -0.058 nan 4.420 nan 0.000 0.217 155 P C 1.470 178.821 177.300 0.086 0.000 1.150 155 P CA 0.821 63.994 63.100 0.121 0.000 0.832 155 P CB 0.159 31.912 31.700 0.087 0.000 0.787 156 E N -1.157 119.079 120.200 0.060 0.000 2.070 156 E HA -0.233 4.116 4.350 -0.002 0.000 0.197 156 E C 1.825 178.432 176.600 0.012 0.000 1.004 156 E CA 1.136 57.545 56.400 0.016 0.000 0.805 156 E CB -0.558 29.157 29.700 0.025 0.000 0.744 156 E HN 0.155 nan 8.360 nan 0.000 0.451 157 F N 0.921 120.846 119.950 -0.043 0.000 2.186 157 F HA -0.109 4.418 4.527 -0.001 0.000 0.299 157 F C 2.006 177.780 175.800 -0.043 0.000 1.090 157 F CA 1.103 59.100 58.000 -0.006 0.000 1.307 157 F CB 0.017 39.016 39.000 -0.003 0.000 1.019 157 F HN -0.003 nan 8.300 nan 0.000 0.489 158 L N -0.502 120.787 121.223 0.110 0.000 2.109 158 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 158 L C 2.699 179.326 176.870 -0.405 0.000 1.086 158 L CA 0.949 55.782 54.840 -0.011 0.000 0.760 158 L CB -0.976 41.174 42.059 0.152 0.000 0.910 158 L HN 0.207 nan 8.230 nan 0.000 0.437 159 A N 0.580 123.116 122.820 -0.473 0.000 1.898 159 A HA -0.183 4.136 4.320 -0.002 0.000 0.214 159 A C 2.239 179.434 177.584 -0.648 0.000 1.183 159 A CA 1.318 52.805 52.037 -0.916 0.000 0.622 159 A CB -0.449 18.367 19.000 -0.307 0.000 0.824 159 A HN 0.555 nan 8.150 nan 0.000 0.444 160 E N -0.589 119.328 120.200 -0.473 0.000 2.118 160 E HA -0.258 4.091 4.350 -0.002 0.000 0.195 160 E C 1.103 177.354 176.600 -0.581 0.000 0.992 160 E CA 1.466 57.566 56.400 -0.500 0.000 0.804 160 E CB -0.617 28.776 29.700 -0.512 0.000 0.741 160 E HN 0.753 nan 8.360 nan 0.000 0.458 161 H N 0.447 119.265 119.070 -0.420 0.000 2.526 161 H HA 0.241 4.796 4.556 -0.002 0.000 0.274 161 H C 0.053 175.238 175.328 -0.239 0.000 0.999 161 H CA 0.157 56.010 56.048 -0.325 0.000 1.157 161 H CB 0.384 29.873 29.762 -0.454 0.000 1.407 161 H HN 0.046 nan 8.280 nan 0.000 0.568 162 R N 0.449 120.759 120.500 -0.316 0.000 3.264 162 R HA -0.156 4.183 4.340 -0.002 0.000 0.251 162 R C -0.443 175.852 176.300 -0.008 0.000 0.971 162 R CA 0.228 56.165 56.100 -0.271 0.000 0.658 162 R CB -2.739 27.518 30.300 -0.073 0.000 1.095 162 R HN 0.391 nan 8.270 nan 0.000 0.443 163 I N 0.831 121.398 120.570 -0.006 0.000 2.416 163 I HA 0.014 4.183 4.170 -0.002 0.000 0.288 163 I C 1.638 177.847 176.117 0.153 0.000 1.051 163 I CA 0.007 61.381 61.300 0.123 0.000 1.375 163 I CB 0.830 38.889 38.000 0.098 0.000 1.407 163 I HN 0.047 nan 8.210 nan 0.000 0.516 164 D N 5.612 126.035 120.400 0.038 0.000 2.162 164 D HA 0.061 4.700 4.640 -0.002 0.000 0.205 164 D C -0.138 175.759 176.300 -0.671 0.000 0.964 164 D CA 1.584 55.400 54.000 -0.306 0.000 0.847 164 D CB 0.327 40.959 40.800 -0.279 0.000 0.988 164 D HN 0.203 nan 8.370 nan 0.000 0.480 165 F N -0.416 119.641 119.950 0.178 0.000 2.626 165 F HA 0.359 4.884 4.527 -0.003 0.000 0.311 165 F C -0.385 175.533 175.800 0.198 0.000 1.088 165 F CA -1.101 57.006 58.000 0.178 0.000 0.949 165 F CB 1.980 41.110 39.000 0.217 0.000 1.322 165 F HN -0.442 nan 8.300 nan 0.000 0.461 166 V N 1.942 122.054 119.914 0.329 0.000 2.417 166 V HA 0.817 4.935 4.120 -0.002 0.000 0.291 166 V C -0.460 175.566 176.094 -0.112 0.000 1.024 166 V CA -0.800 61.648 62.300 0.246 0.000 0.861 166 V CB 1.364 33.410 31.823 0.372 0.000 0.985 166 V HN 0.869 nan 8.190 nan 0.000 0.436 167 A N 4.283 127.039 122.820 -0.107 0.000 2.303 167 A HA 0.858 5.177 4.320 -0.002 0.000 0.320 167 A C -0.657 176.797 177.584 -0.217 0.000 1.192 167 A CA -0.337 51.517 52.037 -0.305 0.000 0.821 167 A CB 0.853 19.759 19.000 -0.157 0.000 1.188 167 A HN 0.977 nan 8.150 nan 0.000 0.492 168 H N 1.350 120.136 119.070 -0.473 0.000 2.987 168 H HA 0.249 4.803 4.556 -0.002 0.000 0.316 168 H C -1.387 173.885 175.328 -0.094 0.000 1.380 168 H CA -0.123 55.782 56.048 -0.239 0.000 1.160 168 H CB 1.447 31.005 29.762 -0.340 0.000 1.865 168 H HN 0.899 nan 8.280 nan 0.000 0.521 169 D N 0.108 120.321 120.400 -0.311 0.000 2.390 169 D HA -0.065 4.574 4.640 -0.002 0.000 0.236 169 D C 0.458 176.940 176.300 0.304 0.000 1.189 169 D CA 0.009 53.992 54.000 -0.028 0.000 0.887 169 D CB 0.736 41.480 40.800 -0.093 0.000 1.198 169 D HN 0.463 nan 8.370 nan 0.000 0.444 170 D N -0.305 120.233 120.400 0.230 0.000 2.340 170 D HA 0.072 4.711 4.640 -0.002 0.000 0.220 170 D C 0.024 176.399 176.300 0.126 0.000 1.039 170 D CA -0.219 53.916 54.000 0.224 0.000 0.866 170 D CB -0.132 40.770 40.800 0.170 0.000 0.913 170 D HN 0.429 nan 8.370 nan 0.000 0.523 171 I N 2.343 123.006 120.570 0.155 0.000 2.471 171 I HA 0.126 4.294 4.170 -0.002 0.000 0.286 171 I C -1.811 174.399 176.117 0.155 0.000 1.079 171 I CA -1.838 59.537 61.300 0.124 0.000 1.398 171 I CB 0.745 38.818 38.000 0.122 0.000 1.403 171 I HN -0.114 nan 8.210 nan 0.000 0.530 172 P HA -0.129 nan 4.420 nan 0.000 0.261 172 P C -1.004 176.392 177.300 0.162 0.000 1.183 172 P CA 0.378 63.538 63.100 0.101 0.000 0.761 172 P CB 0.059 31.787 31.700 0.047 0.000 0.785 173 Y N 3.322 123.670 120.300 0.080 0.000 2.477 173 Y HA 0.239 4.788 4.550 -0.002 0.000 0.349 173 Y C 0.330 176.232 175.900 0.003 0.000 0.977 173 Y CA -0.129 58.002 58.100 0.052 0.000 1.214 173 Y CB 0.546 39.014 38.460 0.013 0.000 1.124 173 Y HN 0.309 nan 8.280 nan 0.000 0.521 174 S N 3.306 118.994 115.700 -0.019 0.000 2.422 174 S HA 0.623 5.092 4.470 -0.002 0.000 0.308 174 S C -0.451 174.167 174.600 0.030 0.000 1.097 174 S CA -0.676 57.540 58.200 0.026 0.000 1.099 174 S CB 1.386 64.590 63.200 0.006 0.000 0.976 174 S HN 0.477 nan 8.310 nan 0.000 0.471 175 S N 1.969 117.760 115.700 0.152 0.000 2.561 175 S HA 0.844 5.313 4.470 -0.002 0.000 0.303 175 S C -0.476 174.189 174.600 0.107 0.000 1.110 175 S CA -0.570 57.753 58.200 0.205 0.000 1.034 175 S CB 1.427 64.948 63.200 0.535 0.000 1.010 175 S HN 1.185 nan 8.310 nan 0.000 0.482 176 A N 1.422 124.296 122.820 0.089 0.000 2.469 176 A HA 0.870 5.189 4.320 -0.002 0.000 0.299 176 A C 0.860 178.481 177.584 0.061 0.000 1.098 176 A CA -0.137 51.937 52.037 0.062 0.000 0.737 176 A CB 0.841 19.872 19.000 0.051 0.000 1.312 176 A HN 1.712 nan 8.150 nan 0.000 0.414 177 G N -0.633 108.192 108.800 0.042 0.000 2.179 177 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.260 177 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.260 177 G C 0.335 175.248 174.900 0.020 0.000 0.977 177 G CA 0.957 46.075 45.100 0.031 0.000 0.641 177 G HN 2.064 nan 8.290 nan 0.000 0.533 178 S N -0.732 114.982 115.700 0.023 0.000 2.546 178 S HA 0.554 5.023 4.470 -0.002 0.000 0.272 178 S C 0.566 175.180 174.600 0.024 0.000 1.140 178 S CA 0.252 58.462 58.200 0.016 0.000 0.920 178 S CB 1.464 64.665 63.200 0.002 0.000 1.083 178 S HN 0.051 nan 8.310 nan 0.000 0.476 179 D N 1.836 122.247 120.400 0.018 0.000 2.117 179 D HA 0.015 4.654 4.640 -0.002 0.000 0.197 179 D C -0.041 176.275 176.300 0.027 0.000 0.987 179 D CA 1.423 55.435 54.000 0.020 0.000 0.829 179 D CB 0.190 40.999 40.800 0.015 0.000 0.961 179 D HN 0.609 nan 8.370 nan 0.000 0.460 180 D N -0.933 119.479 120.400 0.020 0.000 2.736 180 D HA 0.054 4.693 4.640 -0.002 0.000 0.243 180 D C 1.076 177.358 176.300 -0.030 0.000 1.304 180 D CA -0.424 53.591 54.000 0.025 0.000 0.934 180 D CB 1.924 42.735 40.800 0.019 0.000 1.382 180 D HN -0.141 nan 8.370 nan 0.000 0.571 181 V N 2.561 122.411 119.914 -0.106 0.000 2.970 181 V HA -0.055 4.064 4.120 -0.002 0.000 0.260 181 V C 1.152 177.011 176.094 -0.392 0.000 1.100 181 V CA 1.109 63.242 62.300 -0.277 0.000 1.122 181 V CB -1.085 30.486 31.823 -0.421 0.000 0.721 181 V HN 0.480 nan 8.190 nan 0.000 0.483 182 Y N 1.041 121.264 120.300 -0.128 0.000 2.490 182 Y HA 0.218 4.766 4.550 -0.002 0.000 0.281 182 Y C 2.371 178.185 175.900 -0.143 0.000 1.174 182 Y CA 0.656 58.660 58.100 -0.160 0.000 1.295 182 Y CB -0.369 37.881 38.460 -0.350 0.000 1.062 182 Y HN 0.302 nan 8.280 nan 0.000 0.522 183 K N 0.207 120.612 120.400 0.008 0.000 2.074 183 K HA -0.318 4.001 4.320 -0.002 0.000 0.209 183 K C 1.968 178.597 176.600 0.049 0.000 1.048 183 K CA 2.180 58.473 56.287 0.009 0.000 0.926 183 K CB -0.323 32.189 32.500 0.019 0.000 0.713 183 K HN 0.378 nan 8.250 nan 0.000 0.444 184 H N 0.253 119.331 119.070 0.012 0.000 2.389 184 H HA -0.038 4.517 4.556 -0.002 0.000 0.299 184 H C 1.708 177.080 175.328 0.074 0.000 1.081 184 H CA 1.792 57.860 56.048 0.034 0.000 1.345 184 H CB 0.063 29.840 29.762 0.025 0.000 1.393 184 H HN 0.193 nan 8.280 nan 0.000 0.520 185 I N 0.761 121.308 120.570 -0.039 0.000 2.252 185 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 185 I C 2.172 178.325 176.117 0.060 0.000 1.102 185 I CA 1.241 62.556 61.300 0.025 0.000 1.385 185 I CB -0.923 37.263 38.000 0.309 0.000 1.064 185 I HN 0.286 nan 8.210 nan 0.000 0.414 186 K N 0.741 121.158 120.400 0.030 0.000 2.025 186 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 186 K C 2.040 178.657 176.600 0.028 0.000 1.049 186 K CA 1.329 57.636 56.287 0.033 0.000 0.933 186 K CB -0.158 32.275 32.500 -0.111 0.000 0.714 186 K HN 0.259 nan 8.250 nan 0.000 0.438 187 E N 0.348 120.539 120.200 -0.015 0.000 2.097 187 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 187 E C 1.710 178.288 176.600 -0.037 0.000 1.000 187 E CA 1.397 57.789 56.400 -0.012 0.000 0.804 187 E CB -0.099 29.607 29.700 0.010 0.000 0.740 187 E HN 0.355 nan 8.360 nan 0.000 0.454 188 A N -0.318 122.422 122.820 -0.133 0.000 2.235 188 A HA 0.192 4.511 4.320 -0.002 0.000 0.208 188 A C 1.660 179.239 177.584 -0.007 0.000 1.172 188 A CA 0.919 52.892 52.037 -0.106 0.000 0.786 188 A CB -0.383 18.479 19.000 -0.231 0.000 0.804 188 A HN 0.378 nan 8.150 nan 0.000 0.479 189 G N -1.842 106.991 108.800 0.055 0.000 2.136 189 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.242 189 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.242 189 G C 0.558 175.595 174.900 0.228 0.000 0.989 189 G CA 0.530 45.708 45.100 0.131 0.000 0.682 189 G HN 0.426 nan 8.290 nan 0.000 0.522 190 M N -0.792 118.938 119.600 0.216 0.000 2.333 190 M HA 0.409 4.888 4.480 -0.002 0.000 0.257 190 M C 0.417 176.987 176.300 0.450 0.000 1.078 190 M CA -0.130 55.335 55.300 0.275 0.000 1.005 190 M CB 0.527 33.181 32.600 0.091 0.000 1.444 190 M HN 0.207 nan 8.290 nan 0.000 0.496 191 F N 1.489 121.577 119.950 0.230 0.000 2.411 191 F HA 0.539 5.065 4.527 -0.001 0.000 0.355 191 F C 0.011 175.895 175.800 0.140 0.000 1.117 191 F CA -0.990 57.110 58.000 0.167 0.000 1.139 191 F CB 0.660 39.710 39.000 0.083 0.000 1.120 191 F HN -0.057 nan 8.300 nan 0.000 0.493 192 A N 8.394 130.934 122.820 -0.467 0.000 2.316 192 A HA 0.582 4.900 4.320 -0.002 0.000 0.324 192 A C -2.736 174.494 177.584 -0.589 0.000 1.375 192 A CA -1.771 50.051 52.037 -0.359 0.000 0.882 192 A CB -0.229 18.618 19.000 -0.254 0.000 1.152 192 A HN 0.478 nan 8.150 nan 0.000 0.512 193 P HA 0.273 nan 4.420 nan 0.000 0.268 193 P C 0.249 177.445 177.300 -0.175 0.000 1.204 193 P CA 0.323 63.313 63.100 -0.183 0.000 0.768 193 P CB 0.928 32.705 31.700 0.129 0.000 0.842 194 T N -0.048 114.411 114.554 -0.158 0.000 2.938 194 T HA 0.487 4.836 4.350 -0.002 0.000 0.285 194 T C -0.387 174.256 174.700 -0.095 0.000 1.028 194 T CA -0.920 61.095 62.100 -0.142 0.000 1.005 194 T CB 0.918 69.691 68.868 -0.158 0.000 1.157 194 T HN 0.224 nan 8.240 nan 0.000 0.550 195 Q N 0.722 120.467 119.800 -0.092 0.000 2.293 195 Q HA 0.427 4.765 4.340 -0.002 0.000 0.261 195 Q C -0.285 175.670 176.000 -0.074 0.000 0.960 195 Q CA -0.508 55.253 55.803 -0.069 0.000 0.882 195 Q CB 2.159 30.859 28.738 -0.063 0.000 1.275 195 Q HN 0.551 nan 8.270 nan 0.000 0.445 196 R N 0.496 120.958 120.500 -0.064 0.000 2.594 196 R HA 0.260 4.599 4.340 -0.002 0.000 0.272 196 R C -0.096 176.171 176.300 -0.055 0.000 1.074 196 R CA 0.031 56.093 56.100 -0.062 0.000 1.105 196 R CB 0.456 30.726 30.300 -0.051 0.000 1.008 196 R HN 0.389 nan 8.270 nan 0.000 0.472 197 T N 3.360 117.881 114.554 -0.056 0.000 2.737 197 T HA 0.071 4.420 4.350 -0.002 0.000 0.296 197 T C -0.028 174.635 174.700 -0.063 0.000 0.922 197 T CA -0.309 61.757 62.100 -0.056 0.000 1.079 197 T CB 0.385 69.221 68.868 -0.054 0.000 0.892 197 T HN 0.408 nan 8.240 nan 0.000 0.514 198 E N 1.414 121.581 120.200 -0.054 0.000 2.404 198 E HA 0.361 4.710 4.350 -0.002 0.000 0.261 198 E C 1.316 177.876 176.600 -0.065 0.000 1.074 198 E CA 0.263 56.631 56.400 -0.053 0.000 0.917 198 E CB 0.372 30.048 29.700 -0.040 0.000 0.965 198 E HN 0.901 nan 8.360 nan 0.000 0.433 199 G N 1.729 110.489 108.800 -0.067 0.000 2.162 199 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.260 199 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.260 199 G C -0.064 174.770 174.900 -0.110 0.000 0.976 199 G CA 0.512 45.568 45.100 -0.073 0.000 0.655 199 G HN 0.468 nan 8.290 nan 0.000 0.533 200 I N 0.417 120.891 120.570 -0.161 0.000 2.722 200 I HA 0.704 4.872 4.170 -0.002 0.000 0.295 200 I C -0.243 175.643 176.117 -0.386 0.000 1.161 200 I CA 0.250 61.382 61.300 -0.282 0.000 1.032 200 I CB 2.182 39.986 38.000 -0.326 0.000 1.244 200 I HN 0.806 nan 8.210 nan 0.000 0.421 201 S N 2.292 117.711 115.700 -0.469 0.000 2.615 201 S HA 0.311 4.780 4.470 -0.002 0.000 0.268 201 S C 0.232 174.697 174.600 -0.225 0.000 1.146 201 S CA -0.115 57.850 58.200 -0.391 0.000 0.818 201 S CB 1.246 64.376 63.200 -0.117 0.000 1.111 201 S HN 0.598 nan 8.310 nan 0.000 0.465 202 T N 2.141 116.745 114.554 0.083 0.000 2.635 202 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 202 T C 1.911 176.667 174.700 0.093 0.000 1.040 202 T CA 2.356 64.566 62.100 0.183 0.000 1.156 202 T CB -0.825 68.201 68.868 0.263 0.000 0.863 202 T HN 0.649 nan 8.240 nan 0.000 0.430 203 S N 1.086 116.828 115.700 0.071 0.000 2.359 203 S HA -0.162 4.306 4.470 -0.002 0.000 0.224 203 S C 1.935 176.547 174.600 0.020 0.000 1.035 203 S CA 1.473 59.705 58.200 0.052 0.000 1.018 203 S CB -0.580 62.648 63.200 0.047 0.000 0.876 203 S HN 0.599 nan 8.310 nan 0.000 0.448 204 D N 1.143 121.533 120.400 -0.017 0.000 2.123 204 D HA -0.097 4.541 4.640 -0.002 0.000 0.196 204 D C 1.709 177.996 176.300 -0.021 0.000 0.992 204 D CA 1.096 55.076 54.000 -0.033 0.000 0.833 204 D CB -0.248 40.507 40.800 -0.075 0.000 0.954 204 D HN 0.390 nan 8.370 nan 0.000 0.455 205 I N -0.045 120.511 120.570 -0.023 0.000 2.202 205 I HA -0.198 3.971 4.170 -0.002 0.000 0.242 205 I C 2.332 178.470 176.117 0.034 0.000 1.091 205 I CA 0.640 61.942 61.300 0.004 0.000 1.368 205 I CB -0.152 37.862 38.000 0.023 0.000 1.058 205 I HN 0.110 nan 8.210 nan 0.000 0.410 206 I N 0.275 120.875 120.570 0.050 0.000 2.208 206 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 206 I C 2.505 178.647 176.117 0.041 0.000 1.097 206 I CA 1.607 62.940 61.300 0.056 0.000 1.363 206 I CB -0.586 37.457 38.000 0.071 0.000 1.051 206 I HN 0.236 nan 8.210 nan 0.000 0.413 207 T N 0.539 115.112 114.554 0.032 0.000 2.720 207 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 207 T C 1.971 176.688 174.700 0.028 0.000 1.037 207 T CA 1.260 63.376 62.100 0.027 0.000 1.144 207 T CB -0.232 68.647 68.868 0.017 0.000 0.864 207 T HN 0.339 nan 8.240 nan 0.000 0.444 208 R N 0.298 120.812 120.500 0.024 0.000 2.092 208 R HA 0.092 4.431 4.340 -0.002 0.000 0.231 208 R C 2.410 178.737 176.300 0.044 0.000 1.119 208 R CA 1.040 57.156 56.100 0.027 0.000 0.970 208 R CB -0.471 29.839 30.300 0.018 0.000 0.864 208 R HN 0.382 nan 8.270 nan 0.000 0.440 209 I N 0.741 121.340 120.570 0.049 0.000 2.252 209 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 209 I C 2.564 178.736 176.117 0.092 0.000 1.102 209 I CA 1.185 62.525 61.300 0.065 0.000 1.385 209 I CB -0.255 37.778 38.000 0.055 0.000 1.064 209 I HN 0.073 nan 8.210 nan 0.000 0.414 210 V N -0.779 119.179 119.914 0.074 0.000 2.358 210 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 210 V C 2.466 178.639 176.094 0.130 0.000 1.047 210 V CA 1.298 63.659 62.300 0.102 0.000 1.035 210 V CB -0.813 31.043 31.823 0.054 0.000 0.658 210 V HN 0.302 nan 8.190 nan 0.000 0.452 211 R N 0.338 120.886 120.500 0.080 0.000 2.103 211 R HA -0.174 4.165 4.340 -0.002 0.000 0.242 211 R C 2.171 178.508 176.300 0.063 0.000 1.142 211 R CA 2.176 58.312 56.100 0.060 0.000 0.960 211 R CB -0.599 29.723 30.300 0.036 0.000 0.858 211 R HN 0.585 nan 8.270 nan 0.000 0.439 212 D N -0.413 120.033 120.400 0.077 0.000 2.117 212 D HA -0.171 4.468 4.640 -0.002 0.000 0.198 212 D C 1.632 177.975 176.300 0.072 0.000 0.982 212 D CA 1.015 55.054 54.000 0.064 0.000 0.828 212 D CB -0.399 40.441 40.800 0.068 0.000 0.967 212 D HN 0.201 nan 8.370 nan 0.000 0.464 213 Y N 1.940 122.245 120.300 0.008 0.000 2.165 213 Y HA -0.229 4.320 4.550 -0.002 0.000 0.286 213 Y C 1.686 177.589 175.900 0.004 0.000 1.155 213 Y CA 1.719 59.823 58.100 0.007 0.000 1.164 213 Y CB -0.063 38.403 38.460 0.008 0.000 0.978 213 Y HN -0.141 nan 8.280 nan 0.000 0.513 214 D N -0.322 120.072 120.400 -0.011 0.000 2.097 214 D HA -0.085 4.554 4.640 -0.002 0.000 0.197 214 D C 0.866 177.090 176.300 -0.125 0.000 0.984 214 D CA 1.287 55.241 54.000 -0.076 0.000 0.826 214 D CB -0.382 40.438 40.800 0.034 0.000 0.973 214 D HN 0.170 nan 8.370 nan 0.000 0.460 215 V N 0.000 119.868 119.914 -0.076 0.000 2.409 215 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 215 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 215 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 215 V HN 0.000 nan 8.190 nan 0.000 0.556