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 1s1c_1_B DATA FIRST_RESID 3 DATA SEQUENCE AIRKKLVIVG DGACGKTCLL IVFSKDQFPE VYVPTVFENY VADIEVDGKQ DATA SEQUENCE VELALWDTAG QEDYDRLRPL SYPDTDVILM CFSIDSPDSL ENIPEKWTPE DATA SEQUENCE VKHFCPNVPI ILVGNKKDLR NDEHTRRELA KMKQEPVKPE EGRDMANRIG DATA SEQUENCE AFGYMECSAK TKDGVREVFE MATRAALQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.598 177.584 0.024 0.000 1.274 3 A CA 0.000 52.049 52.037 0.020 0.000 0.836 3 A CB 0.000 19.011 19.000 0.018 0.000 0.831 4 I N 0.833 121.420 120.570 0.027 0.000 2.471 4 I HA 0.800 4.971 4.170 0.001 0.000 0.286 4 I C 0.710 176.850 176.117 0.038 0.000 1.079 4 I CA 0.154 61.472 61.300 0.030 0.000 1.398 4 I CB 0.013 38.030 38.000 0.028 0.000 1.403 4 I HN 1.675 nan 8.210 nan 0.000 0.530 5 R N 5.201 125.725 120.500 0.040 0.000 2.255 5 R HA 0.729 5.069 4.340 0.001 0.000 0.326 5 R C -0.142 176.193 176.300 0.057 0.000 0.986 5 R CA -0.803 55.329 56.100 0.053 0.000 0.847 5 R CB 0.426 30.758 30.300 0.053 0.000 1.111 5 R HN 0.872 nan 8.270 nan 0.000 0.452 6 K N 1.645 122.089 120.400 0.074 0.000 2.371 6 K HA 0.408 4.729 4.320 0.001 0.000 0.251 6 K C -1.129 175.533 176.600 0.103 0.000 0.934 6 K CA -0.922 55.407 56.287 0.069 0.000 0.798 6 K CB 2.465 35.000 32.500 0.058 0.000 1.204 6 K HN 0.620 nan 8.250 nan 0.000 0.427 7 K N 3.134 123.580 120.400 0.076 0.000 2.213 7 K HA 0.403 4.724 4.320 0.001 0.000 0.270 7 K C -0.965 175.676 176.600 0.069 0.000 1.002 7 K CA -0.550 55.792 56.287 0.092 0.000 0.868 7 K CB 0.876 33.363 32.500 -0.022 0.000 1.093 7 K HN 0.572 nan 8.250 nan 0.000 0.454 8 L N 4.933 126.254 121.223 0.163 0.000 2.346 8 L HA 0.578 4.919 4.340 0.001 0.000 0.276 8 L C -1.530 175.451 176.870 0.186 0.000 1.006 8 L CA -0.877 54.052 54.840 0.148 0.000 0.817 8 L CB 1.814 43.997 42.059 0.206 0.000 1.272 8 L HN 0.439 nan 8.230 nan 0.000 0.421 9 V N 5.907 125.889 119.914 0.114 0.000 2.656 9 V HA 0.495 4.615 4.120 0.001 0.000 0.307 9 V C -0.444 175.723 176.094 0.122 0.000 1.051 9 V CA -0.526 61.855 62.300 0.134 0.000 0.893 9 V CB 2.056 33.921 31.823 0.070 0.000 0.999 9 V HN 0.680 nan 8.190 nan 0.000 0.426 10 I N 5.567 126.209 120.570 0.122 0.000 2.433 10 I HA 0.809 4.980 4.170 0.001 0.000 0.292 10 I C -0.708 175.413 176.117 0.007 0.000 1.001 10 I CA -0.525 60.811 61.300 0.059 0.000 1.119 10 I CB 1.698 39.740 38.000 0.069 0.000 1.289 10 I HN 0.601 nan 8.210 nan 0.000 0.438 11 V N 3.792 123.662 119.914 -0.074 0.000 3.160 11 V HA 1.121 5.242 4.120 0.001 0.000 0.310 11 V C -0.382 175.337 176.094 -0.625 0.000 1.181 11 V CA 0.002 62.141 62.300 -0.269 0.000 1.047 11 V CB 1.290 33.081 31.823 -0.053 0.000 1.068 11 V HN 1.155 nan 8.190 nan 0.000 0.441 12 G N 0.406 108.352 108.800 -1.424 0.000 2.353 12 G HA2 0.330 4.291 3.960 0.001 0.000 0.308 12 G HA3 0.330 4.291 3.960 0.001 0.000 0.308 12 G C -1.561 172.771 174.900 -0.948 0.000 1.418 12 G CA -0.494 43.710 45.100 -1.494 0.000 0.966 12 G HN 1.036 nan 8.290 nan 0.000 0.638 13 D N -0.244 120.039 120.400 -0.194 0.000 2.474 13 D HA 0.415 5.055 4.640 0.001 0.000 0.232 13 D C 1.325 177.696 176.300 0.120 0.000 1.177 13 D CA 1.559 55.726 54.000 0.279 0.000 0.876 13 D CB 0.511 41.489 40.800 0.296 0.000 1.208 13 D HN 0.791 nan 8.370 nan 0.000 0.464 14 G N -0.136 108.779 108.800 0.192 0.000 2.441 14 G HA2 0.400 4.361 3.960 0.001 0.000 0.243 14 G HA3 0.400 4.361 3.960 0.001 0.000 0.243 14 G C 0.649 175.576 174.900 0.044 0.000 1.281 14 G CA 0.098 45.283 45.100 0.142 0.000 0.854 14 G HN 0.944 nan 8.290 nan 0.000 0.560 15 A N -0.202 122.586 122.820 -0.053 0.000 3.021 15 A HA -0.278 4.043 4.320 0.001 0.000 0.257 15 A C 1.860 179.342 177.584 -0.171 0.000 1.277 15 A CA 1.837 53.695 52.037 -0.298 0.000 1.012 15 A CB -2.224 16.561 19.000 -0.359 0.000 1.147 15 A HN 2.309 nan 8.150 nan 0.000 0.861 16 C N -2.277 116.974 119.300 -0.082 0.000 2.626 16 C HA 0.572 5.033 4.460 0.001 0.000 0.266 16 C C 2.087 177.027 174.990 -0.083 0.000 1.317 16 C CA 0.786 59.766 59.018 -0.063 0.000 1.716 16 C CB -0.818 26.904 27.740 -0.030 0.000 1.819 16 C HN 2.593 nan 8.230 nan 0.000 0.578 17 G N 0.856 109.606 108.800 -0.083 0.000 2.184 17 G HA2 -0.205 3.756 3.960 0.001 0.000 0.206 17 G HA3 -0.205 3.756 3.960 0.001 0.000 0.206 17 G C 0.847 175.725 174.900 -0.037 0.000 0.995 17 G CA 0.289 45.354 45.100 -0.059 0.000 0.651 17 G HN 0.531 nan 8.290 nan 0.000 0.511 18 K N -0.045 120.335 120.400 -0.033 0.000 2.020 18 K HA -0.125 4.195 4.320 0.001 0.000 0.212 18 K C 2.510 179.139 176.600 0.048 0.000 1.050 18 K CA 2.052 58.340 56.287 0.001 0.000 0.929 18 K CB -0.478 32.020 32.500 -0.003 0.000 0.714 18 K HN 0.331 nan 8.250 nan 0.000 0.443 19 T N 1.111 115.695 114.554 0.050 0.000 2.708 19 T HA -0.159 4.192 4.350 0.001 0.000 0.266 19 T C 2.230 176.902 174.700 -0.047 0.000 1.037 19 T CA 1.323 63.455 62.100 0.055 0.000 1.146 19 T CB -0.448 68.466 68.868 0.076 0.000 0.865 19 T HN 0.308 nan 8.240 nan 0.000 0.435 20 C N 1.005 120.236 119.300 -0.116 0.000 2.413 20 C HA -0.006 4.455 4.460 0.001 0.000 0.276 20 C C 2.629 177.588 174.990 -0.052 0.000 1.248 20 C CA 0.286 59.160 59.018 -0.241 0.000 1.742 20 C CB -1.353 26.152 27.740 -0.393 0.000 2.017 20 C HN 0.476 nan 8.230 nan 0.000 0.481 21 L N 0.593 121.837 121.223 0.035 0.000 2.017 21 L HA -0.089 4.252 4.340 0.001 0.000 0.208 21 L C 2.282 179.263 176.870 0.186 0.000 1.073 21 L CA 1.892 56.812 54.840 0.133 0.000 0.745 21 L CB -0.716 41.411 42.059 0.114 0.000 0.894 21 L HN 0.311 nan 8.230 nan 0.000 0.432 22 L N -1.230 120.077 121.223 0.140 0.000 2.109 22 L HA -0.175 4.166 4.340 0.001 0.000 0.207 22 L C 2.456 179.243 176.870 -0.138 0.000 1.086 22 L CA 0.580 55.490 54.840 0.116 0.000 0.760 22 L CB -0.593 41.578 42.059 0.185 0.000 0.910 22 L HN 0.251 nan 8.230 nan 0.000 0.437 23 I N -0.503 119.916 120.570 -0.252 0.000 2.252 23 I HA -0.189 3.982 4.170 0.001 0.000 0.245 23 I C 2.606 178.620 176.117 -0.172 0.000 1.102 23 I CA 1.172 62.263 61.300 -0.349 0.000 1.385 23 I CB -1.008 36.803 38.000 -0.315 0.000 1.064 23 I HN 0.034 nan 8.210 nan 0.000 0.414 24 V N 0.779 120.667 119.914 -0.042 0.000 2.295 24 V HA -0.297 3.824 4.120 0.001 0.000 0.246 24 V C 2.399 178.507 176.094 0.023 0.000 1.049 24 V CA 1.871 64.198 62.300 0.045 0.000 1.024 24 V CB -0.770 31.151 31.823 0.163 0.000 0.648 24 V HN 0.303 nan 8.190 nan 0.000 0.447 25 F N 1.545 121.396 119.950 -0.165 0.000 2.259 25 F HA -0.125 4.403 4.527 0.001 0.000 0.298 25 F C 2.452 178.070 175.800 -0.303 0.000 1.088 25 F CA 1.600 59.421 58.000 -0.300 0.000 1.358 25 F CB -0.169 38.427 39.000 -0.674 0.000 1.040 25 F HN 0.263 nan 8.300 nan 0.000 0.505 26 S N -1.569 113.901 115.700 -0.383 0.000 2.497 26 S HA 0.082 4.553 4.470 0.001 0.000 0.218 26 S C 1.688 176.108 174.600 -0.301 0.000 1.023 26 S CA 0.052 57.994 58.200 -0.430 0.000 0.913 26 S CB -0.150 62.886 63.200 -0.274 0.000 0.800 26 S HN 0.395 nan 8.310 nan 0.000 0.505 27 K N 0.367 120.617 120.400 -0.249 0.000 2.402 27 K HA 0.153 4.474 4.320 0.001 0.000 0.204 27 K C -0.670 175.853 176.600 -0.128 0.000 1.056 27 K CA 0.465 56.644 56.287 -0.180 0.000 1.069 27 K CB 0.354 32.740 32.500 -0.189 0.000 0.888 27 K HN 0.036 nan 8.250 nan 0.000 0.546 28 D N 1.633 121.959 120.400 -0.123 0.000 3.059 28 D HA -0.208 4.433 4.640 0.001 0.000 0.220 28 D C -0.490 175.796 176.300 -0.023 0.000 1.169 28 D CA 1.393 55.352 54.000 -0.069 0.000 0.902 28 D CB -0.966 39.791 40.800 -0.072 0.000 1.116 28 D HN 0.690 nan 8.370 nan 0.000 0.417 29 Q N -1.184 118.605 119.800 -0.018 0.000 2.495 29 Q HA 0.619 4.960 4.340 0.001 0.000 0.287 29 Q C -1.013 175.038 176.000 0.086 0.000 1.078 29 Q CA -1.017 54.805 55.803 0.032 0.000 0.793 29 Q CB 1.634 30.372 28.738 0.000 0.000 1.459 29 Q HN 0.048 nan 8.270 nan 0.000 0.422 30 F N 1.834 121.764 119.950 -0.032 0.000 2.388 30 F HA 0.479 5.007 4.527 0.002 0.000 0.358 30 F C -2.307 173.485 175.800 -0.013 0.000 1.122 30 F CA -2.200 55.788 58.000 -0.021 0.000 1.056 30 F CB 1.322 40.316 39.000 -0.010 0.000 1.155 30 F HN 0.439 nan 8.300 nan 0.000 0.461 31 P HA -0.034 nan 4.420 nan 0.000 0.263 31 P C 0.391 177.556 177.300 -0.224 0.000 1.175 31 P CA 0.399 63.314 63.100 -0.308 0.000 0.761 31 P CB 0.730 32.227 31.700 -0.338 0.000 0.794 32 E N 2.567 122.748 120.200 -0.031 0.000 2.012 32 E HA -0.045 4.306 4.350 0.001 0.000 0.192 32 E C 0.176 176.814 176.600 0.063 0.000 0.977 32 E CA 0.501 56.941 56.400 0.066 0.000 0.832 32 E CB 0.012 29.745 29.700 0.055 0.000 0.790 32 E HN 0.309 nan 8.360 nan 0.000 0.466 33 V N -0.102 119.839 119.914 0.044 0.000 2.686 33 V HA 0.209 4.330 4.120 0.001 0.000 0.295 33 V C -0.247 175.904 176.094 0.095 0.000 1.057 33 V CA -0.851 61.489 62.300 0.066 0.000 1.012 33 V CB 0.688 32.532 31.823 0.035 0.000 1.006 33 V HN 0.291 nan 8.190 nan 0.000 0.477 34 Y N 4.073 124.370 120.300 -0.004 0.000 2.336 34 Y HA 0.673 5.224 4.550 0.001 0.000 0.335 34 Y C -0.461 175.442 175.900 0.004 0.000 1.046 34 Y CA -1.192 56.904 58.100 -0.006 0.000 1.198 34 Y CB 1.080 39.546 38.460 0.010 0.000 1.182 34 Y HN 0.596 nan 8.280 nan 0.000 0.502 35 V N 8.407 128.038 119.914 -0.471 0.000 2.569 35 V HA 0.344 4.465 4.120 0.001 0.000 0.301 35 V C -2.340 173.473 176.094 -0.468 0.000 1.044 35 V CA -2.042 59.941 62.300 -0.529 0.000 0.874 35 V CB 1.579 33.284 31.823 -0.198 0.000 1.002 35 V HN 0.725 nan 8.190 nan 0.000 0.424 36 P HA 0.115 nan 4.420 nan 0.000 0.264 36 P C 0.028 177.380 177.300 0.088 0.000 1.183 36 P CA 0.503 63.572 63.100 -0.051 0.000 0.763 36 P CB 0.291 31.997 31.700 0.010 0.000 0.807 37 T N 2.056 116.716 114.554 0.176 0.000 2.889 37 T HA 0.180 4.531 4.350 0.001 0.000 0.291 37 T C 1.465 176.234 174.700 0.115 0.000 0.995 37 T CA -0.530 61.640 62.100 0.116 0.000 1.092 37 T CB 0.970 69.914 68.868 0.126 0.000 0.954 37 T HN -0.010 nan 8.240 nan 0.000 0.506 38 V N 2.261 122.110 119.914 -0.109 0.000 2.398 38 V HA 0.373 4.494 4.120 0.001 0.000 0.236 38 V C 0.023 176.091 176.094 -0.043 0.000 1.054 38 V CA 0.858 62.947 62.300 -0.351 0.000 1.060 38 V CB -0.461 31.005 31.823 -0.596 0.000 0.707 38 V HN 0.961 nan 8.190 nan 0.000 0.480 39 F N -1.202 118.667 119.950 -0.136 0.000 2.740 39 F HA 0.802 5.329 4.527 0.001 0.000 0.312 39 F C -1.286 174.412 175.800 -0.170 0.000 1.121 39 F CA -0.953 56.978 58.000 -0.115 0.000 0.977 39 F CB 1.339 40.279 39.000 -0.100 0.000 1.265 39 F HN 0.042 nan 8.300 nan 0.000 0.443 40 E N 1.392 121.587 120.200 -0.009 0.000 2.445 40 E HA 0.601 4.952 4.350 0.001 0.000 0.279 40 E C -2.172 174.121 176.600 -0.513 0.000 1.018 40 E CA -1.007 55.222 56.400 -0.284 0.000 0.816 40 E CB 2.484 31.977 29.700 -0.346 0.000 1.356 40 E HN 0.785 nan 8.360 nan 0.000 0.462 41 N N 0.759 118.993 118.700 -0.776 0.000 2.336 41 N HA 0.513 5.254 4.740 0.001 0.000 0.290 41 N C -1.559 173.461 175.510 -0.816 0.000 1.058 41 N CA -0.541 52.011 53.050 -0.830 0.000 0.865 41 N CB 1.370 39.363 38.487 -0.823 0.000 1.581 41 N HN 0.250 nan 8.380 nan 0.000 0.480 42 Y N -0.279 119.931 120.300 -0.151 0.000 2.662 42 Y HA 0.739 5.290 4.550 0.001 0.000 0.335 42 Y C -0.063 175.793 175.900 -0.072 0.000 1.066 42 Y CA -1.076 56.967 58.100 -0.095 0.000 1.116 42 Y CB 1.039 39.468 38.460 -0.052 0.000 1.308 42 Y HN 0.181 nan 8.280 nan 0.000 0.502 43 V N -1.470 118.511 119.914 0.112 0.000 3.007 43 V HA 1.056 5.177 4.120 0.001 0.000 0.311 43 V C -0.918 175.166 176.094 -0.016 0.000 1.120 43 V CA -1.191 61.136 62.300 0.046 0.000 0.980 43 V CB 1.332 33.161 31.823 0.009 0.000 1.033 43 V HN 1.185 nan 8.190 nan 0.000 0.429 44 A N 1.452 124.253 122.820 -0.033 0.000 2.604 44 A HA 0.771 5.092 4.320 0.001 0.000 0.295 44 A C -1.660 175.869 177.584 -0.091 0.000 1.067 44 A CA -0.609 51.327 52.037 -0.168 0.000 0.683 44 A CB 1.762 20.525 19.000 -0.395 0.000 1.281 44 A HN 0.848 nan 8.150 nan 0.000 0.407 45 D N 0.737 121.055 120.400 -0.137 0.000 2.181 45 D HA 0.689 5.329 4.640 0.001 0.000 0.248 45 D C -0.716 175.568 176.300 -0.027 0.000 1.020 45 D CA 0.190 54.159 54.000 -0.053 0.000 0.891 45 D CB 2.296 43.064 40.800 -0.055 0.000 1.187 45 D HN 0.583 nan 8.370 nan 0.000 0.443 46 I N 0.034 120.635 120.570 0.052 0.000 2.908 46 I HA 0.217 4.388 4.170 0.001 0.000 0.300 46 I C -1.775 174.392 176.117 0.083 0.000 1.385 46 I CA -0.567 60.797 61.300 0.107 0.000 1.004 46 I CB 2.594 40.735 38.000 0.235 0.000 1.309 46 I HN 0.209 nan 8.210 nan 0.000 0.449 47 E N 6.085 126.333 120.200 0.080 0.000 2.246 47 E HA 0.645 4.996 4.350 0.001 0.000 0.266 47 E C -1.886 174.753 176.600 0.065 0.000 0.880 47 E CA -0.616 55.821 56.400 0.061 0.000 0.762 47 E CB 2.325 32.050 29.700 0.043 0.000 1.180 47 E HN 0.497 nan 8.360 nan 0.000 0.416 48 V N 0.643 120.592 119.914 0.059 0.000 3.049 48 V HA 0.452 4.573 4.120 0.001 0.000 0.309 48 V C -0.403 175.718 176.094 0.046 0.000 1.148 48 V CA -0.792 61.541 62.300 0.056 0.000 0.990 48 V CB 1.934 33.794 31.823 0.061 0.000 1.039 48 V HN 0.800 nan 8.190 nan 0.000 0.430 49 D N 1.942 122.368 120.400 0.043 0.000 2.782 49 D HA -0.191 4.449 4.640 0.001 0.000 0.231 49 D C 1.229 177.549 176.300 0.033 0.000 1.163 49 D CA 2.097 56.120 54.000 0.038 0.000 0.680 49 D CB -1.255 39.569 40.800 0.040 0.000 1.062 49 D HN 2.197 nan 8.370 nan 0.000 0.425 50 G N -0.147 108.672 108.800 0.032 0.000 2.249 50 G HA2 -0.351 3.609 3.960 0.001 0.000 0.273 50 G HA3 -0.351 3.609 3.960 0.001 0.000 0.273 50 G C 0.023 174.939 174.900 0.027 0.000 1.036 50 G CA 0.826 45.942 45.100 0.028 0.000 0.824 50 G HN 0.493 nan 8.290 nan 0.000 0.504 51 K N -0.554 119.865 120.400 0.032 0.000 2.397 51 K HA 0.494 4.814 4.320 0.001 0.000 0.253 51 K C -0.319 176.301 176.600 0.034 0.000 0.932 51 K CA -0.985 55.320 56.287 0.031 0.000 0.795 51 K CB 1.647 34.166 32.500 0.031 0.000 1.159 51 K HN 0.061 nan 8.250 nan 0.000 0.424 52 Q N 1.912 121.730 119.800 0.030 0.000 2.288 52 Q HA 0.332 4.672 4.340 0.001 0.000 0.258 52 Q C -1.188 174.834 176.000 0.036 0.000 0.957 52 Q CA -0.156 55.665 55.803 0.030 0.000 0.919 52 Q CB 1.271 30.023 28.738 0.022 0.000 1.185 52 Q HN 0.361 nan 8.270 nan 0.000 0.408 53 V N 3.168 123.109 119.914 0.045 0.000 2.733 53 V HA 0.304 4.425 4.120 0.001 0.000 0.306 53 V C -0.694 175.436 176.094 0.060 0.000 1.084 53 V CA -0.958 61.375 62.300 0.055 0.000 0.905 53 V CB 2.021 33.885 31.823 0.068 0.000 1.010 53 V HN 0.745 nan 8.190 nan 0.000 0.424 54 E N 3.562 123.796 120.200 0.056 0.000 2.089 54 E HA 0.395 4.746 4.350 0.001 0.000 0.284 54 E C -1.346 175.308 176.600 0.089 0.000 1.023 54 E CA -0.744 55.690 56.400 0.056 0.000 0.819 54 E CB 1.214 30.941 29.700 0.044 0.000 1.076 54 E HN 0.496 nan 8.360 nan 0.000 0.396 55 L N 4.302 125.593 121.223 0.113 0.000 2.261 55 L HA 0.341 4.682 4.340 0.001 0.000 0.289 55 L C -0.394 176.584 176.870 0.180 0.000 1.059 55 L CA -0.029 54.913 54.840 0.171 0.000 0.816 55 L CB 0.957 43.167 42.059 0.252 0.000 1.191 55 L HN 0.589 nan 8.230 nan 0.000 0.431 56 A N 6.609 129.555 122.820 0.209 0.000 2.309 56 A HA 0.571 4.892 4.320 0.001 0.000 0.290 56 A C -0.532 177.262 177.584 0.350 0.000 1.206 56 A CA -0.382 51.803 52.037 0.247 0.000 0.850 56 A CB -0.178 19.025 19.000 0.339 0.000 1.118 56 A HN 0.677 nan 8.150 nan 0.000 0.523 57 L N 2.936 124.319 121.223 0.267 0.000 2.283 57 L HA 0.301 4.642 4.340 0.001 0.000 0.281 57 L C -1.194 175.810 176.870 0.224 0.000 1.033 57 L CA -0.330 54.710 54.840 0.333 0.000 0.848 57 L CB 0.615 42.898 42.059 0.375 0.000 1.226 57 L HN 0.741 nan 8.230 nan 0.000 0.429 58 W N 2.448 123.788 121.300 0.067 0.000 2.357 58 W HA 0.264 4.925 4.660 0.001 0.000 0.317 58 W C 0.410 176.940 176.519 0.019 0.000 1.101 58 W CA -0.418 56.925 57.345 -0.003 0.000 1.380 58 W CB 0.496 29.934 29.460 -0.036 0.000 1.266 58 W HN 0.327 nan 8.180 nan 0.000 0.419 59 D N 2.006 122.490 120.400 0.140 0.000 2.302 59 D HA 0.364 5.005 4.640 0.001 0.000 0.248 59 D C 0.226 176.609 176.300 0.137 0.000 1.094 59 D CA 0.311 54.401 54.000 0.149 0.000 0.897 59 D CB 1.190 42.074 40.800 0.139 0.000 1.200 59 D HN 0.332 nan 8.370 nan 0.000 0.429 60 T N -0.656 113.968 114.554 0.117 0.000 2.887 60 T HA 0.777 5.128 4.350 0.001 0.000 0.292 60 T C -0.510 174.274 174.700 0.140 0.000 1.087 60 T CA -0.993 61.173 62.100 0.110 0.000 1.009 60 T CB 1.208 70.091 68.868 0.024 0.000 1.203 60 T HN 0.333 nan 8.240 nan 0.000 0.518 61 A N -0.095 122.843 122.820 0.197 0.000 2.363 61 A HA 0.671 4.992 4.320 0.001 0.000 0.270 61 A C 1.306 179.062 177.584 0.286 0.000 1.121 61 A CA -0.174 52.034 52.037 0.286 0.000 0.800 61 A CB 0.099 19.380 19.000 0.468 0.000 1.052 61 A HN 1.279 nan 8.150 nan 0.000 0.493 62 G N 0.516 109.473 108.800 0.261 0.000 2.796 62 G HA2 0.091 4.051 3.960 0.001 0.000 0.210 62 G HA3 0.091 4.051 3.960 0.001 0.000 0.210 62 G C 0.442 175.554 174.900 0.354 0.000 1.146 62 G CA -0.095 45.185 45.100 0.299 0.000 0.779 62 G HN 0.656 nan 8.290 nan 0.000 0.535 63 Q N 0.854 120.802 119.800 0.247 0.000 2.274 63 Q HA 0.036 4.377 4.340 0.001 0.000 0.280 63 Q C 1.132 177.187 176.000 0.091 0.000 1.047 63 Q CA 0.037 55.895 55.803 0.093 0.000 0.907 63 Q CB 1.563 30.209 28.738 -0.154 0.000 1.171 63 Q HN 0.672 nan 8.270 nan 0.000 0.381 64 E N 2.946 123.184 120.200 0.064 0.000 2.097 64 E HA -0.257 4.094 4.350 0.001 0.000 0.196 64 E C 0.046 176.656 176.600 0.017 0.000 1.000 64 E CA 1.872 58.300 56.400 0.046 0.000 0.804 64 E CB 0.299 30.009 29.700 0.017 0.000 0.740 64 E HN 0.604 nan 8.360 nan 0.000 0.454 65 D N -0.701 119.650 120.400 -0.082 0.000 2.311 65 D HA -0.178 4.463 4.640 0.001 0.000 0.212 65 D C 0.607 176.926 176.300 0.032 0.000 0.972 65 D CA 0.901 54.838 54.000 -0.106 0.000 0.887 65 D CB -0.076 40.562 40.800 -0.270 0.000 0.915 65 D HN 0.388 nan 8.370 nan 0.000 0.497 66 Y N 0.377 120.731 120.300 0.091 0.000 2.507 66 Y HA 0.156 4.707 4.550 0.001 0.000 0.254 66 Y C 1.185 177.145 175.900 0.101 0.000 1.171 66 Y CA -0.923 57.236 58.100 0.098 0.000 1.238 66 Y CB -0.081 38.447 38.460 0.114 0.000 1.148 66 Y HN -0.172 nan 8.280 nan 0.000 0.525 67 D N 0.630 121.165 120.400 0.226 0.000 2.218 67 D HA -0.257 4.384 4.640 0.001 0.000 0.194 67 D C 2.228 178.612 176.300 0.139 0.000 1.007 67 D CA 1.447 55.548 54.000 0.169 0.000 0.879 67 D CB 0.039 40.906 40.800 0.111 0.000 0.918 67 D HN 0.189 nan 8.370 nan 0.000 0.449 68 R N -0.250 120.330 120.500 0.135 0.000 2.117 68 R HA -0.123 4.218 4.340 0.001 0.000 0.243 68 R C 1.738 178.071 176.300 0.055 0.000 1.143 68 R CA 0.918 57.077 56.100 0.097 0.000 0.968 68 R CB -0.148 30.214 30.300 0.103 0.000 0.863 68 R HN 0.127 nan 8.270 nan 0.000 0.444 69 L N -0.406 120.856 121.223 0.065 0.000 2.270 69 L HA 0.145 4.485 4.340 0.001 0.000 0.210 69 L C 2.170 178.967 176.870 -0.121 0.000 1.104 69 L CA 1.187 56.020 54.840 -0.012 0.000 0.804 69 L CB -1.028 41.071 42.059 0.066 0.000 0.937 69 L HN 0.126 nan 8.230 nan 0.000 0.450 70 R N 0.702 121.150 120.500 -0.086 0.000 2.113 70 R HA -0.160 4.181 4.340 0.001 0.000 0.244 70 R C -0.519 175.458 176.300 -0.539 0.000 1.142 70 R CA 2.028 57.975 56.100 -0.255 0.000 0.953 70 R CB -1.176 29.070 30.300 -0.089 0.000 0.860 70 R HN 0.280 nan 8.270 nan 0.000 0.438 71 P HA -0.171 nan 4.420 nan 0.000 0.223 71 P C 0.790 177.889 177.300 -0.335 0.000 1.144 71 P CA 1.267 64.055 63.100 -0.521 0.000 0.783 71 P CB -0.094 31.277 31.700 -0.549 0.000 0.771 72 L N -0.967 120.074 121.223 -0.305 0.000 2.291 72 L HA -0.050 4.291 4.340 0.001 0.000 0.214 72 L C 2.249 178.960 176.870 -0.264 0.000 1.120 72 L CA 1.090 55.781 54.840 -0.249 0.000 0.799 72 L CB -0.640 41.242 42.059 -0.294 0.000 0.925 72 L HN -0.003 nan 8.230 nan 0.000 0.446 73 S N -1.851 113.628 115.700 -0.369 0.000 2.492 73 S HA 0.008 4.479 4.470 0.001 0.000 0.218 73 S C 1.660 175.945 174.600 -0.524 0.000 1.016 73 S CA -0.014 57.956 58.200 -0.384 0.000 0.916 73 S CB -0.048 63.021 63.200 -0.219 0.000 0.791 73 S HN 0.286 nan 8.310 nan 0.000 0.513 74 Y N 1.852 121.961 120.300 -0.317 0.000 2.333 74 Y HA 0.092 4.643 4.550 0.001 0.000 0.290 74 Y C -1.734 174.015 175.900 -0.251 0.000 1.144 74 Y CA -0.978 56.967 58.100 -0.258 0.000 1.228 74 Y CB -2.164 36.184 38.460 -0.187 0.000 0.985 74 Y HN 0.182 nan 8.280 nan 0.000 0.542 75 P HA -0.023 nan 4.420 nan 0.000 0.266 75 P C -0.128 177.060 177.300 -0.187 0.000 1.195 75 P CA 0.839 63.869 63.100 -0.117 0.000 0.768 75 P CB 0.276 31.907 31.700 -0.114 0.000 0.838 76 D N -0.435 119.897 120.400 -0.113 0.000 2.772 76 D HA -0.133 4.508 4.640 0.001 0.000 0.233 76 D C -0.544 175.677 176.300 -0.133 0.000 1.143 76 D CA 1.071 55.007 54.000 -0.107 0.000 0.700 76 D CB -2.033 38.708 40.800 -0.098 0.000 1.076 76 D HN 0.312 nan 8.370 nan 0.000 0.430 77 T N 0.588 115.070 114.554 -0.120 0.000 2.832 77 T HA 0.133 4.484 4.350 0.001 0.000 0.296 77 T C 1.251 175.915 174.700 -0.059 0.000 0.968 77 T CA -0.406 61.629 62.100 -0.110 0.000 1.107 77 T CB 1.506 70.336 68.868 -0.064 0.000 0.916 77 T HN -0.014 nan 8.240 nan 0.000 0.517 78 D N 1.271 121.644 120.400 -0.046 0.000 2.277 78 D HA 0.139 4.780 4.640 0.001 0.000 0.209 78 D C 0.465 176.739 176.300 -0.044 0.000 0.970 78 D CA 0.619 54.599 54.000 -0.034 0.000 0.874 78 D CB 0.693 41.483 40.800 -0.018 0.000 0.982 78 D HN 0.279 nan 8.370 nan 0.000 0.504 79 V N 0.762 120.656 119.914 -0.033 0.000 2.969 79 V HA 0.373 4.494 4.120 0.001 0.000 0.304 79 V C -1.825 174.262 176.094 -0.012 0.000 1.192 79 V CA -0.749 61.523 62.300 -0.047 0.000 0.962 79 V CB 2.779 34.550 31.823 -0.086 0.000 1.045 79 V HN -0.143 nan 8.190 nan 0.000 0.428 80 I N 5.950 126.516 120.570 -0.008 0.000 2.433 80 I HA 0.473 4.644 4.170 0.001 0.000 0.292 80 I C -0.813 175.304 176.117 0.001 0.000 1.001 80 I CA -0.750 60.567 61.300 0.027 0.000 1.119 80 I CB 1.966 40.006 38.000 0.067 0.000 1.289 80 I HN 0.428 nan 8.210 nan 0.000 0.438 81 L N 7.040 128.256 121.223 -0.011 0.000 2.277 81 L HA 0.473 4.814 4.340 0.001 0.000 0.284 81 L C -0.273 176.580 176.870 -0.029 0.000 1.028 81 L CA -0.215 54.588 54.840 -0.061 0.000 0.835 81 L CB 1.269 43.246 42.059 -0.138 0.000 1.215 81 L HN 0.563 nan 8.230 nan 0.000 0.425 82 M N 4.016 123.620 119.600 0.008 0.000 2.061 82 M HA 0.379 4.859 4.480 0.001 0.000 0.346 82 M C -0.961 175.357 176.300 0.029 0.000 1.112 82 M CA -0.193 55.120 55.300 0.022 0.000 1.021 82 M CB 0.706 33.373 32.600 0.111 0.000 1.530 82 M HN 0.622 nan 8.290 nan 0.000 0.437 83 C N 4.985 124.246 119.300 -0.065 0.000 2.401 83 C HA 0.888 5.349 4.460 0.001 0.000 0.356 83 C C -0.473 174.555 174.990 0.063 0.000 1.192 83 C CA -0.645 58.340 59.018 -0.055 0.000 2.028 83 C CB 1.096 28.744 27.740 -0.153 0.000 2.344 83 C HN 0.900 nan 8.230 nan 0.000 0.525 84 F N -0.947 118.982 119.950 -0.034 0.000 2.741 84 F HA 0.708 5.235 4.527 0.001 0.000 0.313 84 F C -0.667 175.139 175.800 0.011 0.000 1.153 84 F CA -0.743 57.261 58.000 0.005 0.000 0.931 84 F CB 1.023 40.059 39.000 0.059 0.000 1.335 84 F HN 0.438 nan 8.300 nan 0.000 0.460 85 S N 1.302 117.063 115.700 0.103 0.000 2.462 85 S HA 0.499 4.970 4.470 0.001 0.000 0.294 85 S C 0.810 175.486 174.600 0.126 0.000 1.144 85 S CA -0.751 57.433 58.200 -0.027 0.000 1.088 85 S CB 0.679 63.890 63.200 0.019 0.000 1.009 85 S HN 0.727 nan 8.310 nan 0.000 0.484 86 I N 2.718 123.287 120.570 -0.001 0.000 2.567 86 I HA -0.119 4.052 4.170 0.001 0.000 0.257 86 I C 1.663 177.855 176.117 0.126 0.000 1.184 86 I CA 1.139 62.523 61.300 0.141 0.000 1.451 86 I CB -0.092 37.941 38.000 0.054 0.000 1.089 86 I HN 0.716 nan 8.210 nan 0.000 0.441 87 D N -0.381 120.063 120.400 0.074 0.000 2.336 87 D HA -0.026 4.615 4.640 0.001 0.000 0.228 87 D C 0.458 176.793 176.300 0.058 0.000 1.120 87 D CA 0.161 54.192 54.000 0.051 0.000 0.839 87 D CB 0.320 41.132 40.800 0.020 0.000 0.932 87 D HN 0.081 nan 8.370 nan 0.000 0.509 88 S N 0.433 116.196 115.700 0.104 0.000 2.496 88 S HA 0.396 4.867 4.470 0.001 0.000 0.221 88 S C -2.337 172.337 174.600 0.123 0.000 1.260 88 S CA -1.046 57.214 58.200 0.099 0.000 1.181 88 S CB 1.667 64.925 63.200 0.097 0.000 1.136 88 S HN -0.261 nan 8.310 nan 0.000 0.467 89 P HA -0.064 nan 4.420 nan 0.000 0.219 89 P C 0.750 178.072 177.300 0.038 0.000 1.146 89 P CA 0.933 64.061 63.100 0.047 0.000 0.808 89 P CB 0.173 31.888 31.700 0.025 0.000 0.779 90 D N -0.871 119.562 120.400 0.055 0.000 2.117 90 D HA -0.119 4.522 4.640 0.001 0.000 0.198 90 D C 2.051 178.407 176.300 0.093 0.000 0.982 90 D CA 1.750 55.785 54.000 0.058 0.000 0.828 90 D CB -0.702 40.133 40.800 0.058 0.000 0.967 90 D HN 0.236 nan 8.370 nan 0.000 0.464 91 S N 0.275 116.057 115.700 0.136 0.000 2.447 91 S HA -0.059 4.412 4.470 0.001 0.000 0.233 91 S C 2.038 176.755 174.600 0.194 0.000 1.006 91 S CA 0.233 58.557 58.200 0.207 0.000 0.957 91 S CB -0.382 62.958 63.200 0.233 0.000 0.773 91 S HN 0.234 nan 8.310 nan 0.000 0.507 92 L N 1.011 122.271 121.223 0.062 0.000 2.044 92 L HA 0.008 4.349 4.340 0.001 0.000 0.205 92 L C 2.805 179.619 176.870 -0.093 0.000 1.075 92 L CA 1.705 56.425 54.840 -0.200 0.000 0.747 92 L CB -0.502 41.347 42.059 -0.350 0.000 0.903 92 L HN 0.286 nan 8.230 nan 0.000 0.435 93 E N 0.308 120.490 120.200 -0.030 0.000 2.204 93 E HA -0.199 4.151 4.350 0.001 0.000 0.195 93 E C 1.673 178.290 176.600 0.029 0.000 0.990 93 E CA 0.663 57.055 56.400 -0.013 0.000 0.821 93 E CB -0.178 29.519 29.700 -0.006 0.000 0.750 93 E HN 0.498 nan 8.360 nan 0.000 0.477 94 N N 0.582 119.338 118.700 0.094 0.000 2.550 94 N HA -0.068 4.673 4.740 0.001 0.000 0.186 94 N C 1.563 177.216 175.510 0.238 0.000 1.110 94 N CA 0.156 53.287 53.050 0.134 0.000 0.912 94 N CB 0.096 38.727 38.487 0.240 0.000 0.968 94 N HN 0.189 nan 8.380 nan 0.000 0.448 95 I N 1.819 122.524 120.570 0.226 0.000 2.163 95 I HA -0.137 4.034 4.170 0.001 0.000 0.240 95 I C -0.618 175.593 176.117 0.157 0.000 1.081 95 I CA 1.430 62.885 61.300 0.258 0.000 1.353 95 I CB -2.058 36.007 38.000 0.109 0.000 1.054 95 I HN 0.055 nan 8.210 nan 0.000 0.407 96 P HA -0.037 nan 4.420 nan 0.000 0.234 96 P C 1.276 178.579 177.300 0.004 0.000 1.175 96 P CA 1.040 64.158 63.100 0.029 0.000 0.801 96 P CB 0.317 32.016 31.700 -0.001 0.000 0.891 97 E N 0.119 120.313 120.200 -0.010 0.000 2.158 97 E HA -0.065 4.286 4.350 0.001 0.000 0.191 97 E C 1.984 178.524 176.600 -0.100 0.000 0.982 97 E CA 1.071 57.443 56.400 -0.047 0.000 0.823 97 E CB 0.024 29.697 29.700 -0.044 0.000 0.766 97 E HN 0.218 nan 8.360 nan 0.000 0.468 98 K N -2.077 118.229 120.400 -0.155 0.000 2.638 98 K HA 0.033 4.354 4.320 0.001 0.000 0.207 98 K C 1.539 177.969 176.600 -0.284 0.000 1.429 98 K CA 0.118 56.209 56.287 -0.327 0.000 0.957 98 K CB -0.655 31.462 32.500 -0.638 0.000 1.733 98 K HN 0.015 nan 8.250 nan 0.000 0.474 99 W N 2.030 123.382 121.300 0.087 0.000 2.338 99 W HA -0.108 4.553 4.660 0.001 0.000 0.304 99 W C 2.111 178.684 176.519 0.090 0.000 1.212 99 W CA 1.519 58.931 57.345 0.112 0.000 1.264 99 W CB -0.555 28.979 29.460 0.123 0.000 1.142 99 W HN 0.166 nan 8.180 nan 0.000 0.512 100 T N 0.395 115.090 114.554 0.236 0.000 2.674 100 T HA -0.141 4.209 4.350 0.001 0.000 0.265 100 T C -0.605 174.147 174.700 0.087 0.000 1.039 100 T CA 1.759 63.947 62.100 0.147 0.000 1.150 100 T CB -1.644 67.283 68.868 0.098 0.000 0.864 100 T HN -0.046 nan 8.240 nan 0.000 0.427 101 P HA -0.074 nan 4.420 nan 0.000 0.215 101 P C 1.437 178.751 177.300 0.022 0.000 1.153 101 P CA 1.093 64.197 63.100 0.007 0.000 0.853 101 P CB 0.003 31.683 31.700 -0.032 0.000 0.788 102 E N -0.354 119.887 120.200 0.067 0.000 2.047 102 E HA -0.138 4.213 4.350 0.001 0.000 0.191 102 E C 1.809 178.508 176.600 0.165 0.000 0.987 102 E CA 1.153 57.652 56.400 0.165 0.000 0.799 102 E CB -0.433 29.426 29.700 0.265 0.000 0.752 102 E HN -0.081 nan 8.360 nan 0.000 0.449 103 V N 1.303 121.285 119.914 0.113 0.000 2.343 103 V HA -0.225 3.896 4.120 0.001 0.000 0.247 103 V C 2.172 178.234 176.094 -0.055 0.000 1.051 103 V CA 2.011 64.293 62.300 -0.030 0.000 1.036 103 V CB -0.374 31.495 31.823 0.077 0.000 0.654 103 V HN 0.230 nan 8.190 nan 0.000 0.451 104 K N -0.934 119.464 120.400 -0.004 0.000 2.442 104 K HA -0.157 4.163 4.320 0.001 0.000 0.198 104 K C 2.010 178.573 176.600 -0.061 0.000 1.042 104 K CA 1.034 57.306 56.287 -0.024 0.000 0.958 104 K CB -0.136 32.364 32.500 -0.000 0.000 0.766 104 K HN 0.618 nan 8.250 nan 0.000 0.474 105 H N -0.779 118.171 119.070 -0.199 0.000 2.399 105 H HA 0.044 4.601 4.556 0.001 0.000 0.300 105 H C 1.179 176.259 175.328 -0.413 0.000 1.048 105 H CA 1.259 57.100 56.048 -0.345 0.000 1.370 105 H CB 0.182 29.633 29.762 -0.518 0.000 1.428 105 H HN 0.025 nan 8.280 nan 0.000 0.534 106 F N -0.745 119.016 119.950 -0.314 0.000 2.619 106 F HA 0.183 4.711 4.527 0.001 0.000 0.293 106 F C 0.920 176.529 175.800 -0.317 0.000 1.119 106 F CA 0.193 57.966 58.000 -0.379 0.000 1.445 106 F CB 0.360 39.060 39.000 -0.500 0.000 1.119 106 F HN 0.145 nan 8.300 nan 0.000 0.573 107 C N 1.451 120.672 119.300 -0.130 0.000 3.276 107 C HA 0.382 4.843 4.460 0.001 0.000 0.226 107 C C -2.381 172.565 174.990 -0.073 0.000 1.502 107 C CA -1.838 57.125 59.018 -0.092 0.000 1.488 107 C CB -1.023 26.664 27.740 -0.089 0.000 2.014 107 C HN -0.052 nan 8.230 nan 0.000 0.492 108 P HA 0.091 nan 4.420 nan 0.000 0.264 108 P C 0.423 177.701 177.300 -0.037 0.000 1.193 108 P CA 1.139 64.201 63.100 -0.064 0.000 0.763 108 P CB 0.269 31.922 31.700 -0.078 0.000 0.810 109 N N -0.752 117.936 118.700 -0.019 0.000 2.741 109 N HA -0.133 4.608 4.740 0.001 0.000 0.251 109 N C -0.641 174.868 175.510 -0.001 0.000 1.112 109 N CA 0.579 53.627 53.050 -0.004 0.000 0.750 109 N CB -1.874 36.609 38.487 -0.007 0.000 1.119 109 N HN 0.198 nan 8.380 nan 0.000 0.561 110 V N 1.631 121.541 119.914 -0.007 0.000 2.407 110 V HA 0.280 4.401 4.120 0.001 0.000 0.278 110 V C -1.738 174.358 176.094 0.005 0.000 1.037 110 V CA -1.289 61.005 62.300 -0.010 0.000 0.900 110 V CB 1.393 33.205 31.823 -0.018 0.000 0.983 110 V HN -0.088 nan 8.190 nan 0.000 0.459 111 P HA 0.078 nan 4.420 nan 0.000 0.262 111 P C -0.752 176.553 177.300 0.008 0.000 1.182 111 P CA 0.325 63.423 63.100 -0.003 0.000 0.761 111 P CB 0.147 31.753 31.700 -0.157 0.000 0.795 112 I N 5.101 125.719 120.570 0.080 0.000 2.362 112 I HA 0.288 4.459 4.170 0.001 0.000 0.289 112 I C 0.053 176.240 176.117 0.118 0.000 0.994 112 I CA -0.654 60.695 61.300 0.082 0.000 1.158 112 I CB 1.277 39.336 38.000 0.098 0.000 1.315 112 I HN 0.192 nan 8.210 nan 0.000 0.451 113 I N 6.846 127.455 120.570 0.065 0.000 2.307 113 I HA 0.212 4.383 4.170 0.001 0.000 0.289 113 I C -0.032 176.134 176.117 0.081 0.000 1.021 113 I CA -0.829 60.516 61.300 0.075 0.000 1.224 113 I CB 1.337 39.317 38.000 -0.033 0.000 1.376 113 I HN 0.326 nan 8.210 nan 0.000 0.470 114 L N 8.951 130.275 121.223 0.170 0.000 2.361 114 L HA 0.343 4.684 4.340 0.001 0.000 0.278 114 L C -0.306 176.687 176.870 0.206 0.000 1.113 114 L CA 0.277 55.270 54.840 0.254 0.000 0.849 114 L CB 0.883 43.171 42.059 0.381 0.000 1.155 114 L HN 0.294 nan 8.230 nan 0.000 0.452 115 V N 4.297 124.262 119.914 0.086 0.000 2.555 115 V HA 0.688 4.809 4.120 0.001 0.000 0.302 115 V C 0.504 176.354 176.094 -0.406 0.000 1.038 115 V CA -0.488 61.711 62.300 -0.168 0.000 0.887 115 V CB 1.560 33.244 31.823 -0.231 0.000 0.991 115 V HN 0.868 nan 8.190 nan 0.000 0.434 116 G N 3.105 111.532 108.800 -0.621 0.000 2.603 116 G HA2 0.393 4.354 3.960 0.001 0.000 0.324 116 G HA3 0.393 4.354 3.960 0.001 0.000 0.324 116 G C -0.295 174.244 174.900 -0.602 0.000 1.178 116 G CA -0.490 43.939 45.100 -1.118 0.000 1.023 116 G HN 0.561 nan 8.290 nan 0.000 0.482 117 N N 1.147 119.530 118.700 -0.528 0.000 2.327 117 N HA 0.183 4.924 4.740 0.001 0.000 0.257 117 N C 0.478 175.882 175.510 -0.177 0.000 1.281 117 N CA -0.085 52.806 53.050 -0.266 0.000 0.942 117 N CB 0.461 38.834 38.487 -0.189 0.000 1.199 117 N HN 0.552 nan 8.380 nan 0.000 0.532 118 K N -0.550 119.798 120.400 -0.087 0.000 3.077 118 K HA -0.239 4.081 4.320 0.001 0.000 0.264 118 K C 0.712 177.287 176.600 -0.041 0.000 1.008 118 K CA 0.462 56.724 56.287 -0.042 0.000 0.740 118 K CB -0.846 31.638 32.500 -0.026 0.000 1.273 118 K HN 0.553 nan 8.250 nan 0.000 0.477 119 K N 1.807 122.175 120.400 -0.054 0.000 2.211 119 K HA -0.179 4.142 4.320 0.001 0.000 0.204 119 K C 1.447 178.037 176.600 -0.017 0.000 1.047 119 K CA 1.993 58.258 56.287 -0.037 0.000 0.935 119 K CB 0.061 32.531 32.500 -0.050 0.000 0.728 119 K HN 0.483 nan 8.250 nan 0.000 0.452 120 D N 0.401 120.788 120.400 -0.021 0.000 2.378 120 D HA -0.166 4.475 4.640 0.001 0.000 0.222 120 D C 1.526 177.823 176.300 -0.004 0.000 0.980 120 D CA 0.616 54.606 54.000 -0.017 0.000 0.907 120 D CB 0.017 40.798 40.800 -0.032 0.000 0.899 120 D HN 0.341 nan 8.370 nan 0.000 0.527 121 L N -0.225 120.999 121.223 0.002 0.000 2.585 121 L HA 0.173 4.514 4.340 0.001 0.000 0.226 121 L C 2.603 179.483 176.870 0.017 0.000 1.113 121 L CA -0.261 54.587 54.840 0.012 0.000 0.876 121 L CB -0.134 41.933 42.059 0.013 0.000 1.072 121 L HN -0.078 nan 8.230 nan 0.000 0.468 122 R N 1.368 121.879 120.500 0.018 0.000 2.103 122 R HA -0.154 4.187 4.340 0.001 0.000 0.242 122 R C 1.032 177.346 176.300 0.023 0.000 1.142 122 R CA 1.679 57.795 56.100 0.027 0.000 0.960 122 R CB -0.012 30.307 30.300 0.032 0.000 0.858 122 R HN 0.306 nan 8.270 nan 0.000 0.439 123 N N 0.745 119.456 118.700 0.019 0.000 2.389 123 N HA 0.000 4.741 4.740 0.001 0.000 0.260 123 N C -1.226 174.296 175.510 0.020 0.000 1.191 123 N CA -0.017 53.044 53.050 0.018 0.000 0.885 123 N CB 0.482 38.978 38.487 0.015 0.000 1.162 123 N HN 0.308 nan 8.380 nan 0.000 0.512 124 D N 1.208 121.622 120.400 0.023 0.000 2.249 124 D HA 0.061 4.702 4.640 0.001 0.000 0.246 124 D C 0.775 177.100 176.300 0.042 0.000 1.114 124 D CA -0.120 53.901 54.000 0.035 0.000 0.854 124 D CB 1.593 42.418 40.800 0.041 0.000 1.132 124 D HN -0.052 nan 8.370 nan 0.000 0.461 125 E N 2.409 122.641 120.200 0.053 0.000 2.085 125 E HA -0.234 4.117 4.350 0.001 0.000 0.194 125 E C 1.589 178.242 176.600 0.088 0.000 0.994 125 E CA 0.966 57.401 56.400 0.058 0.000 0.801 125 E CB -0.403 29.330 29.700 0.056 0.000 0.743 125 E HN 0.702 nan 8.360 nan 0.000 0.453 126 H N 0.306 119.382 119.070 0.009 0.000 2.352 126 H HA -0.086 4.471 4.556 0.001 0.000 0.299 126 H C 1.625 176.961 175.328 0.014 0.000 1.097 126 H CA 1.801 57.855 56.048 0.011 0.000 1.311 126 H CB 0.441 30.209 29.762 0.010 0.000 1.377 126 H HN 0.069 nan 8.280 nan 0.000 0.504 127 T N 0.656 115.153 114.554 -0.095 0.000 2.737 127 T HA -0.088 4.263 4.350 0.001 0.000 0.265 127 T C 2.142 176.788 174.700 -0.091 0.000 1.038 127 T CA 1.229 63.244 62.100 -0.142 0.000 1.144 127 T CB -0.093 68.748 68.868 -0.044 0.000 0.866 127 T HN 0.415 nan 8.240 nan 0.000 0.434 128 R N 0.732 121.212 120.500 -0.034 0.000 2.081 128 R HA 0.035 4.376 4.340 0.001 0.000 0.235 128 R C 2.752 179.037 176.300 -0.024 0.000 1.131 128 R CA 1.095 57.185 56.100 -0.017 0.000 0.960 128 R CB -0.215 30.087 30.300 0.004 0.000 0.856 128 R HN 0.303 nan 8.270 nan 0.000 0.436 129 R N 0.505 120.992 120.500 -0.022 0.000 2.080 129 R HA -0.184 4.157 4.340 0.001 0.000 0.236 129 R C 2.225 178.503 176.300 -0.038 0.000 1.137 129 R CA 1.684 57.778 56.100 -0.010 0.000 0.943 129 R CB -0.175 30.145 30.300 0.032 0.000 0.846 129 R HN 0.093 nan 8.270 nan 0.000 0.431 130 E N 0.665 120.800 120.200 -0.109 0.000 2.077 130 E HA -0.111 4.239 4.350 0.001 0.000 0.193 130 E C 1.859 178.420 176.600 -0.065 0.000 0.989 130 E CA 1.058 57.389 56.400 -0.115 0.000 0.800 130 E CB -0.130 29.425 29.700 -0.242 0.000 0.746 130 E HN 0.239 nan 8.360 nan 0.000 0.452 131 L N -0.325 120.862 121.223 -0.060 0.000 2.265 131 L HA -0.125 4.216 4.340 0.001 0.000 0.215 131 L C 2.271 179.132 176.870 -0.015 0.000 1.117 131 L CA 0.830 55.653 54.840 -0.029 0.000 0.782 131 L CB -0.423 41.625 42.059 -0.019 0.000 0.914 131 L HN 0.173 nan 8.230 nan 0.000 0.441 132 A N 0.249 123.059 122.820 -0.015 0.000 1.972 132 A HA -0.205 4.116 4.320 0.001 0.000 0.219 132 A C 2.289 179.871 177.584 -0.003 0.000 1.169 132 A CA 1.427 53.460 52.037 -0.005 0.000 0.635 132 A CB -0.254 18.745 19.000 -0.002 0.000 0.810 132 A HN 0.331 nan 8.150 nan 0.000 0.446 133 K N -0.638 119.759 120.400 -0.005 0.000 2.103 133 K HA -0.073 4.248 4.320 0.001 0.000 0.207 133 K C 1.349 177.949 176.600 0.001 0.000 1.048 133 K CA 1.673 57.959 56.287 -0.000 0.000 0.930 133 K CB -0.268 32.232 32.500 -0.000 0.000 0.716 133 K HN 0.535 nan 8.250 nan 0.000 0.444 134 M N 0.641 120.240 119.600 -0.001 0.000 2.530 134 M HA 0.104 4.585 4.480 0.001 0.000 0.231 134 M C -0.478 175.823 176.300 0.001 0.000 1.180 134 M CA 0.255 55.556 55.300 0.001 0.000 0.985 134 M CB 0.139 32.740 32.600 0.002 0.000 1.623 134 M HN -0.030 nan 8.290 nan 0.000 0.475 135 K N 1.602 122.002 120.400 0.001 0.000 3.077 135 K HA -0.200 4.120 4.320 0.001 0.000 0.264 135 K C -0.521 176.079 176.600 0.001 0.000 1.008 135 K CA 0.737 57.024 56.287 0.001 0.000 0.740 135 K CB -1.225 31.276 32.500 0.001 0.000 1.273 135 K HN 0.583 nan 8.250 nan 0.000 0.477 136 Q N -0.029 119.772 119.800 0.001 0.000 2.572 136 Q HA 0.523 4.864 4.340 0.001 0.000 0.284 136 Q C -0.615 175.387 176.000 0.004 0.000 1.091 136 Q CA -1.096 54.709 55.803 0.003 0.000 0.840 136 Q CB 2.095 30.837 28.738 0.006 0.000 1.433 136 Q HN 0.358 nan 8.270 nan 0.000 0.471 137 E N -0.587 119.618 120.200 0.009 0.000 2.412 137 E HA 0.465 4.816 4.350 0.001 0.000 0.279 137 E C -2.857 173.758 176.600 0.025 0.000 0.984 137 E CA -2.188 54.219 56.400 0.013 0.000 0.788 137 E CB 1.670 31.378 29.700 0.012 0.000 1.277 137 E HN 0.201 nan 8.360 nan 0.000 0.455 138 P HA -0.052 nan 4.420 nan 0.000 0.266 138 P C 0.194 177.534 177.300 0.066 0.000 1.193 138 P CA -0.272 62.859 63.100 0.051 0.000 0.770 138 P CB 0.478 32.205 31.700 0.045 0.000 0.836 139 V N 3.391 123.368 119.914 0.106 0.000 2.763 139 V HA -0.034 4.087 4.120 0.001 0.000 0.306 139 V C 1.206 177.370 176.094 0.118 0.000 1.059 139 V CA 0.487 62.859 62.300 0.119 0.000 1.138 139 V CB -0.428 31.530 31.823 0.225 0.000 0.940 139 V HN 0.477 nan 8.190 nan 0.000 0.489 140 K N 5.400 125.848 120.400 0.081 0.000 2.110 140 K HA 0.318 4.639 4.320 0.001 0.000 0.263 140 K C -1.772 174.887 176.600 0.097 0.000 0.975 140 K CA -1.637 54.694 56.287 0.075 0.000 0.895 140 K CB 1.272 33.794 32.500 0.037 0.000 1.060 140 K HN 0.286 nan 8.250 nan 0.000 0.448 141 P HA -0.215 nan 4.420 nan 0.000 0.216 141 P C 0.239 177.569 177.300 0.050 0.000 1.150 141 P CA 1.443 64.647 63.100 0.172 0.000 0.843 141 P CB 0.284 32.077 31.700 0.155 0.000 0.787 142 E N -0.308 119.898 120.200 0.010 0.000 2.110 142 E HA -0.182 4.168 4.350 0.001 0.000 0.193 142 E C 1.908 178.447 176.600 -0.102 0.000 0.988 142 E CA 1.087 57.461 56.400 -0.043 0.000 0.804 142 E CB -0.748 28.938 29.700 -0.024 0.000 0.745 142 E HN 0.414 nan 8.360 nan 0.000 0.458 143 E N 0.089 120.239 120.200 -0.083 0.000 2.072 143 E HA -0.108 4.243 4.350 0.001 0.000 0.191 143 E C 2.211 178.670 176.600 -0.234 0.000 0.985 143 E CA 1.038 57.365 56.400 -0.122 0.000 0.801 143 E CB -0.276 29.379 29.700 -0.075 0.000 0.750 143 E HN 0.390 nan 8.360 nan 0.000 0.452 144 G N 0.880 109.508 108.800 -0.286 0.000 2.402 144 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 144 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 144 G C 1.496 175.780 174.900 -1.028 0.000 1.162 144 G CA 0.368 45.099 45.100 -0.615 0.000 0.777 144 G HN 0.077 nan 8.290 nan 0.000 0.539 145 R N 0.319 120.272 120.500 -0.911 0.000 2.081 145 R HA -0.056 4.284 4.340 0.001 0.000 0.235 145 R C 2.214 178.340 176.300 -0.291 0.000 1.131 145 R CA 1.372 57.146 56.100 -0.543 0.000 0.960 145 R CB -0.355 29.801 30.300 -0.241 0.000 0.856 145 R HN 0.215 nan 8.270 nan 0.000 0.436 146 D N 0.664 120.925 120.400 -0.232 0.000 2.106 146 D HA -0.203 4.438 4.640 0.001 0.000 0.191 146 D C 1.755 177.968 176.300 -0.145 0.000 0.997 146 D CA 1.350 55.261 54.000 -0.150 0.000 0.834 146 D CB -0.168 40.557 40.800 -0.125 0.000 0.956 146 D HN 0.009 nan 8.370 nan 0.000 0.448 147 M N 0.843 120.329 119.600 -0.189 0.000 2.108 147 M HA -0.090 4.391 4.480 0.001 0.000 0.261 147 M C 1.912 178.155 176.300 -0.095 0.000 1.066 147 M CA 1.425 56.635 55.300 -0.150 0.000 1.107 147 M CB -0.633 31.840 32.600 -0.211 0.000 1.356 147 M HN 0.008 nan 8.290 nan 0.000 0.406 148 A N -0.033 122.717 122.820 -0.117 0.000 1.873 148 A HA -0.259 4.062 4.320 0.001 0.000 0.218 148 A C 1.998 179.574 177.584 -0.014 0.000 1.193 148 A CA 2.454 54.480 52.037 -0.018 0.000 0.629 148 A CB -1.365 17.639 19.000 0.007 0.000 0.826 148 A HN 0.753 nan 8.150 nan 0.000 0.447 149 N N -1.162 117.510 118.700 -0.046 0.000 2.084 149 N HA -0.184 4.557 4.740 0.001 0.000 0.190 149 N C 2.052 177.546 175.510 -0.027 0.000 1.030 149 N CA 1.261 54.290 53.050 -0.035 0.000 0.849 149 N CB -0.216 38.242 38.487 -0.048 0.000 1.012 149 N HN 0.551 nan 8.380 nan 0.000 0.423 150 R N 1.643 122.121 120.500 -0.038 0.000 2.103 150 R HA -0.128 4.213 4.340 0.001 0.000 0.242 150 R C 1.935 178.227 176.300 -0.013 0.000 1.142 150 R CA 1.467 57.549 56.100 -0.030 0.000 0.960 150 R CB -0.322 29.952 30.300 -0.042 0.000 0.858 150 R HN 0.428 nan 8.270 nan 0.000 0.439 151 I N -2.628 117.941 120.570 -0.001 0.000 3.812 151 I HA 0.343 4.514 4.170 0.001 0.000 0.320 151 I C 0.539 176.673 176.117 0.029 0.000 1.276 151 I CA 0.456 61.768 61.300 0.019 0.000 1.164 151 I CB 0.271 38.295 38.000 0.040 0.000 1.009 151 I HN 0.268 nan 8.210 nan 0.000 0.431 152 G N 2.056 110.868 108.800 0.020 0.000 2.314 152 G HA2 -0.170 3.791 3.960 0.001 0.000 0.292 152 G HA3 -0.170 3.791 3.960 0.001 0.000 0.292 152 G C 0.284 175.216 174.900 0.055 0.000 1.059 152 G CA 0.160 45.276 45.100 0.027 0.000 0.982 152 G HN 0.952 nan 8.290 nan 0.000 0.505 153 A N -0.608 122.253 122.820 0.068 0.000 2.287 153 A HA 0.749 5.070 4.320 0.001 0.000 0.273 153 A C 0.987 178.654 177.584 0.139 0.000 1.091 153 A CA 0.415 52.523 52.037 0.118 0.000 0.817 153 A CB 0.551 19.632 19.000 0.136 0.000 1.069 153 A HN 1.187 nan 8.150 nan 0.000 0.492 154 F N 0.597 120.567 119.950 0.034 0.000 2.325 154 F HA 0.329 4.857 4.527 0.001 0.000 0.299 154 F C 1.056 176.877 175.800 0.035 0.000 1.090 154 F CA 1.581 59.596 58.000 0.026 0.000 1.392 154 F CB 0.076 39.086 39.000 0.017 0.000 1.053 154 F HN 0.798 nan 8.300 nan 0.000 0.521 155 G N -1.756 107.176 108.800 0.219 0.000 2.356 155 G HA2 0.309 4.270 3.960 0.001 0.000 0.294 155 G HA3 0.309 4.270 3.960 0.001 0.000 0.294 155 G C -2.519 172.521 174.900 0.233 0.000 1.423 155 G CA -0.649 44.543 45.100 0.153 0.000 0.806 155 G HN 0.012 nan 8.290 nan 0.000 0.527 156 Y N 0.091 120.422 120.300 0.052 0.000 2.429 156 Y HA 0.877 5.427 4.550 0.001 0.000 0.342 156 Y C -0.522 175.399 175.900 0.035 0.000 1.004 156 Y CA -1.611 56.523 58.100 0.058 0.000 1.075 156 Y CB 2.436 40.933 38.460 0.061 0.000 1.214 156 Y HN 0.691 nan 8.280 nan 0.000 0.455 157 M N 4.262 123.534 119.600 -0.547 0.000 2.322 157 M HA 0.370 4.851 4.480 0.001 0.000 0.285 157 M C -1.817 174.077 176.300 -0.676 0.000 1.119 157 M CA -0.292 54.718 55.300 -0.483 0.000 0.953 157 M CB 2.138 34.587 32.600 -0.252 0.000 1.701 157 M HN 0.726 nan 8.290 nan 0.000 0.479 158 E N 2.340 122.229 120.200 -0.519 0.000 2.212 158 E HA 0.811 5.161 4.350 0.001 0.000 0.270 158 E C -1.147 175.315 176.600 -0.231 0.000 0.956 158 E CA -0.661 55.505 56.400 -0.389 0.000 0.825 158 E CB 1.829 31.375 29.700 -0.256 0.000 1.167 158 E HN 0.911 nan 8.360 nan 0.000 0.400 159 C N -0.489 118.696 119.300 -0.192 0.000 3.295 159 C HA 0.791 5.252 4.460 0.001 0.000 0.341 159 C C -1.062 173.877 174.990 -0.084 0.000 1.418 159 C CA -0.871 58.076 59.018 -0.117 0.000 1.240 159 C CB 1.266 28.941 27.740 -0.109 0.000 1.562 159 C HN 0.619 nan 8.230 nan 0.000 0.457 160 S N -0.091 115.586 115.700 -0.039 0.000 2.776 160 S HA 0.640 5.110 4.470 0.001 0.000 0.284 160 S C 0.520 175.136 174.600 0.026 0.000 1.160 160 S CA 0.383 58.574 58.200 -0.016 0.000 1.051 160 S CB 1.208 64.389 63.200 -0.032 0.000 1.037 160 S HN 2.240 nan 8.310 nan 0.000 0.485 161 A N 4.681 127.561 122.820 0.100 0.000 2.067 161 A HA 0.021 4.342 4.320 0.001 0.000 0.219 161 A C 1.932 179.589 177.584 0.121 0.000 1.158 161 A CA 1.661 53.823 52.037 0.209 0.000 0.661 161 A CB -0.408 18.806 19.000 0.357 0.000 0.801 161 A HN 0.803 nan 8.150 nan 0.000 0.452 162 K N -0.086 120.264 120.400 -0.082 0.000 1.984 162 K HA -0.120 4.201 4.320 0.001 0.000 0.209 162 K C 2.049 178.496 176.600 -0.254 0.000 1.046 162 K CA 2.107 58.125 56.287 -0.448 0.000 0.934 162 K CB -0.352 31.935 32.500 -0.356 0.000 0.717 162 K HN 0.513 nan 8.250 nan 0.000 0.438 163 T N -2.463 112.014 114.554 -0.129 0.000 3.081 163 T HA 0.185 4.536 4.350 0.001 0.000 0.255 163 T C 0.537 175.211 174.700 -0.042 0.000 1.113 163 T CA 0.559 62.609 62.100 -0.084 0.000 1.082 163 T CB 0.075 68.908 68.868 -0.059 0.000 0.939 163 T HN 0.232 nan 8.240 nan 0.000 0.506 164 K N -0.146 120.244 120.400 -0.017 0.000 3.583 164 K HA -0.141 4.180 4.320 0.001 0.000 0.287 164 K C -0.182 176.431 176.600 0.022 0.000 1.269 164 K CA 1.083 57.384 56.287 0.023 0.000 0.998 164 K CB -2.203 30.310 32.500 0.021 0.000 1.284 164 K HN 0.632 nan 8.250 nan 0.000 0.472 165 D N 0.105 120.505 120.400 -0.000 0.000 2.472 165 D HA 0.362 5.003 4.640 0.001 0.000 0.248 165 D C 1.451 177.744 176.300 -0.011 0.000 1.174 165 D CA 2.128 56.125 54.000 -0.006 0.000 0.883 165 D CB 0.098 40.888 40.800 -0.017 0.000 1.149 165 D HN 0.437 nan 8.370 nan 0.000 0.488 166 G N 2.195 110.990 108.800 -0.008 0.000 2.267 166 G HA2 -0.356 3.604 3.960 0.001 0.000 0.257 166 G HA3 -0.356 3.604 3.960 0.001 0.000 0.257 166 G C 1.351 176.243 174.900 -0.014 0.000 0.998 166 G CA 0.286 45.370 45.100 -0.028 0.000 0.620 166 G HN 0.538 nan 8.290 nan 0.000 0.529 167 V N 1.236 121.170 119.914 0.033 0.000 2.250 167 V HA -0.286 3.835 4.120 0.001 0.000 0.250 167 V C 2.929 179.104 176.094 0.135 0.000 1.060 167 V CA 2.980 65.341 62.300 0.101 0.000 1.030 167 V CB -0.576 31.343 31.823 0.160 0.000 0.643 167 V HN 0.540 nan 8.190 nan 0.000 0.445 168 R N -0.402 120.174 120.500 0.126 0.000 2.083 168 R HA -0.222 4.119 4.340 0.001 0.000 0.237 168 R C 2.353 178.697 176.300 0.073 0.000 1.137 168 R CA 1.969 58.152 56.100 0.137 0.000 0.951 168 R CB -0.398 29.973 30.300 0.119 0.000 0.851 168 R HN 0.535 nan 8.270 nan 0.000 0.434 169 E N -0.014 120.200 120.200 0.023 0.000 2.118 169 E HA -0.143 4.208 4.350 0.001 0.000 0.195 169 E C 2.006 178.562 176.600 -0.075 0.000 0.992 169 E CA 0.967 57.360 56.400 -0.012 0.000 0.804 169 E CB -0.262 29.423 29.700 -0.025 0.000 0.741 169 E HN 0.074 nan 8.360 nan 0.000 0.458 170 V N 0.136 119.959 119.914 -0.151 0.000 2.287 170 V HA -0.263 3.857 4.120 0.001 0.000 0.248 170 V C 1.821 177.633 176.094 -0.470 0.000 1.053 170 V CA 1.891 63.985 62.300 -0.344 0.000 1.027 170 V CB -0.521 30.996 31.823 -0.509 0.000 0.646 170 V HN 0.237 nan 8.190 nan 0.000 0.447 171 F N 0.021 119.790 119.950 -0.302 0.000 2.456 171 F HA 0.010 4.538 4.527 0.001 0.000 0.298 171 F C 2.376 178.081 175.800 -0.158 0.000 1.104 171 F CA 0.877 58.665 58.000 -0.353 0.000 1.435 171 F CB -0.284 38.193 39.000 -0.872 0.000 1.078 171 F HN 0.201 nan 8.300 nan 0.000 0.546 172 E N -0.126 120.097 120.200 0.039 0.000 2.158 172 E HA -0.175 4.175 4.350 0.001 0.000 0.191 172 E C 2.140 178.752 176.600 0.019 0.000 0.982 172 E CA 0.872 57.306 56.400 0.056 0.000 0.823 172 E CB -0.176 29.562 29.700 0.064 0.000 0.766 172 E HN 0.439 nan 8.360 nan 0.000 0.468 173 M N 0.766 120.358 119.600 -0.013 0.000 2.156 173 M HA -0.060 4.421 4.480 0.001 0.000 0.264 173 M C 2.278 178.520 176.300 -0.096 0.000 1.067 173 M CA 1.350 56.657 55.300 0.012 0.000 1.131 173 M CB 0.031 32.656 32.600 0.041 0.000 1.368 173 M HN 0.106 nan 8.290 nan 0.000 0.416 174 A N -0.149 122.583 122.820 -0.147 0.000 1.902 174 A HA -0.139 4.182 4.320 0.001 0.000 0.217 174 A C 2.056 179.550 177.584 -0.150 0.000 1.181 174 A CA 2.271 54.194 52.037 -0.189 0.000 0.623 174 A CB -1.286 17.589 19.000 -0.208 0.000 0.818 174 A HN 0.560 nan 8.150 nan 0.000 0.443 175 T N -0.208 114.312 114.554 -0.057 0.000 2.708 175 T HA -0.150 4.201 4.350 0.001 0.000 0.266 175 T C 2.053 176.717 174.700 -0.061 0.000 1.037 175 T CA 1.516 63.608 62.100 -0.014 0.000 1.146 175 T CB -0.268 68.634 68.868 0.056 0.000 0.865 175 T HN 0.496 nan 8.240 nan 0.000 0.435 176 R N 1.007 121.467 120.500 -0.066 0.000 2.091 176 R HA -0.051 4.290 4.340 0.001 0.000 0.238 176 R C 2.844 179.026 176.300 -0.197 0.000 1.136 176 R CA 1.398 57.463 56.100 -0.058 0.000 0.959 176 R CB -0.593 29.727 30.300 0.032 0.000 0.856 176 R HN 0.388 nan 8.270 nan 0.000 0.437 177 A N 1.338 123.866 122.820 -0.487 0.000 1.908 177 A HA -0.119 4.202 4.320 0.001 0.000 0.218 177 A C 2.295 179.662 177.584 -0.361 0.000 1.181 177 A CA 1.760 53.297 52.037 -0.833 0.000 0.627 177 A CB -0.581 17.737 19.000 -1.137 0.000 0.818 177 A HN 0.411 nan 8.150 nan 0.000 0.445 178 A N -1.811 120.876 122.820 -0.221 0.000 2.209 178 A HA 0.255 4.576 4.320 0.001 0.000 0.212 178 A C 1.593 179.138 177.584 -0.064 0.000 1.158 178 A CA 1.015 52.987 52.037 -0.109 0.000 0.742 178 A CB -0.237 18.728 19.000 -0.059 0.000 0.790 178 A HN 0.376 nan 8.150 nan 0.000 0.472 179 L N -0.755 120.428 121.223 -0.067 0.000 2.640 179 L HA 0.118 4.459 4.340 0.001 0.000 0.230 179 L C 1.973 178.839 176.870 -0.007 0.000 1.123 179 L CA 0.487 55.314 54.840 -0.023 0.000 0.900 179 L CB -0.289 41.766 42.059 -0.006 0.000 1.146 179 L HN 0.295 nan 8.230 nan 0.000 0.484 180 Q N 0.714 120.505 119.800 -0.016 0.000 1.800 180 Q HA -0.007 4.334 4.340 0.001 0.000 0.289 180 Q C 0.744 176.759 176.000 0.025 0.000 1.015 180 Q CA 1.619 57.437 55.803 0.025 0.000 0.890 180 Q CB -0.383 28.380 28.738 0.041 0.000 0.958 180 Q HN 0.393 nan 8.270 nan 0.000 0.416 181 A N 0.000 122.831 122.820 0.018 0.000 2.254 181 A HA 0.000 4.321 4.320 0.001 0.000 0.244 181 A CA 0.000 52.047 52.037 0.016 0.000 0.836 181 A CB 0.000 19.014 19.000 0.023 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486