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_A 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 0.023 0.000 1.274 3 A CA 0.000 52.048 52.037 0.019 0.000 0.836 3 A CB 0.000 19.011 19.000 0.018 0.000 0.831 4 I N 0.178 120.764 120.570 0.027 0.000 2.499 4 I HA 0.939 5.117 4.170 0.013 0.000 0.296 4 I C 0.613 176.753 176.117 0.039 0.000 0.992 4 I CA -0.238 61.080 61.300 0.030 0.000 1.297 4 I CB 0.599 38.616 38.000 0.028 0.000 1.410 4 I HN 1.830 nan 8.210 nan 0.000 0.507 5 R N 4.096 124.620 120.500 0.041 0.000 2.346 5 R HA 0.799 5.147 4.340 0.013 0.000 0.311 5 R C -0.257 176.078 176.300 0.058 0.000 0.983 5 R CA -0.855 55.279 56.100 0.055 0.000 0.880 5 R CB 0.656 30.990 30.300 0.057 0.000 1.100 5 R HN 0.877 nan 8.270 nan 0.000 0.453 6 K N 1.488 121.933 120.400 0.075 0.000 2.422 6 K HA 0.405 4.733 4.320 0.013 0.000 0.251 6 K C -1.249 175.414 176.600 0.105 0.000 0.933 6 K CA -0.914 55.415 56.287 0.070 0.000 0.798 6 K CB 2.470 35.005 32.500 0.058 0.000 1.238 6 K HN 0.631 nan 8.250 nan 0.000 0.428 7 K N 3.048 123.495 120.400 0.079 0.000 2.213 7 K HA 0.425 4.753 4.320 0.013 0.000 0.270 7 K C -0.973 175.671 176.600 0.074 0.000 1.002 7 K CA -0.562 55.784 56.287 0.099 0.000 0.868 7 K CB 0.917 33.408 32.500 -0.015 0.000 1.093 7 K HN 0.581 nan 8.250 nan 0.000 0.454 8 L N 4.906 126.231 121.223 0.170 0.000 2.346 8 L HA 0.580 4.928 4.340 0.013 0.000 0.276 8 L C -1.544 175.441 176.870 0.191 0.000 1.006 8 L CA -0.878 54.053 54.840 0.151 0.000 0.817 8 L CB 1.830 44.012 42.059 0.205 0.000 1.272 8 L HN 0.443 nan 8.230 nan 0.000 0.421 9 V N 5.883 125.866 119.914 0.116 0.000 2.656 9 V HA 0.495 4.623 4.120 0.013 0.000 0.307 9 V C -0.444 175.723 176.094 0.121 0.000 1.051 9 V CA -0.525 61.857 62.300 0.136 0.000 0.893 9 V CB 2.061 33.925 31.823 0.070 0.000 0.999 9 V HN 0.681 nan 8.190 nan 0.000 0.426 10 I N 5.552 126.194 120.570 0.120 0.000 2.474 10 I HA 0.812 4.990 4.170 0.013 0.000 0.294 10 I C -0.706 175.413 176.117 0.003 0.000 1.005 10 I CA -0.520 60.813 61.300 0.055 0.000 1.113 10 I CB 1.699 39.737 38.000 0.065 0.000 1.289 10 I HN 0.602 nan 8.210 nan 0.000 0.436 11 V N 3.769 123.634 119.914 -0.082 0.000 3.160 11 V HA 1.120 5.248 4.120 0.013 0.000 0.310 11 V C -0.389 175.327 176.094 -0.631 0.000 1.181 11 V CA 0.005 62.133 62.300 -0.286 0.000 1.047 11 V CB 1.283 33.057 31.823 -0.081 0.000 1.068 11 V HN 1.160 nan 8.190 nan 0.000 0.441 12 G N 0.385 108.333 108.800 -1.419 0.000 2.353 12 G HA2 0.331 4.299 3.960 0.013 0.000 0.308 12 G HA3 0.331 4.299 3.960 0.013 0.000 0.308 12 G C -1.557 172.801 174.900 -0.902 0.000 1.418 12 G CA -0.489 43.741 45.100 -1.450 0.000 0.966 12 G HN 1.040 nan 8.290 nan 0.000 0.638 13 D N -0.232 120.071 120.400 -0.163 0.000 2.474 13 D HA 0.411 5.059 4.640 0.013 0.000 0.232 13 D C 1.329 177.701 176.300 0.121 0.000 1.177 13 D CA 1.567 55.735 54.000 0.279 0.000 0.876 13 D CB 0.505 41.480 40.800 0.292 0.000 1.208 13 D HN 0.798 nan 8.370 nan 0.000 0.464 14 G N -0.096 108.818 108.800 0.190 0.000 2.441 14 G HA2 0.398 4.366 3.960 0.013 0.000 0.243 14 G HA3 0.398 4.366 3.960 0.013 0.000 0.243 14 G C 0.655 175.580 174.900 0.041 0.000 1.281 14 G CA 0.101 45.284 45.100 0.138 0.000 0.854 14 G HN 0.951 nan 8.290 nan 0.000 0.560 15 A N -0.187 122.603 122.820 -0.051 0.000 3.021 15 A HA -0.276 4.052 4.320 0.013 0.000 0.257 15 A C 1.850 179.341 177.584 -0.155 0.000 1.277 15 A CA 1.818 53.693 52.037 -0.270 0.000 1.012 15 A CB -2.223 16.583 19.000 -0.325 0.000 1.147 15 A HN 2.306 nan 8.150 nan 0.000 0.861 16 C N -2.320 116.935 119.300 -0.076 0.000 2.626 16 C HA 0.576 5.044 4.460 0.013 0.000 0.266 16 C C 2.086 177.028 174.990 -0.082 0.000 1.317 16 C CA 0.774 59.756 59.018 -0.060 0.000 1.716 16 C CB -0.799 26.925 27.740 -0.027 0.000 1.819 16 C HN 2.592 nan 8.230 nan 0.000 0.578 17 G N 0.871 109.622 108.800 -0.083 0.000 2.184 17 G HA2 -0.206 3.762 3.960 0.013 0.000 0.206 17 G HA3 -0.206 3.762 3.960 0.013 0.000 0.206 17 G C 0.849 175.720 174.900 -0.049 0.000 0.995 17 G CA 0.287 45.348 45.100 -0.065 0.000 0.651 17 G HN 0.530 nan 8.290 nan 0.000 0.511 18 K N -0.040 120.336 120.400 -0.041 0.000 2.020 18 K HA -0.126 4.202 4.320 0.013 0.000 0.212 18 K C 2.508 179.129 176.600 0.034 0.000 1.050 18 K CA 2.053 58.335 56.287 -0.008 0.000 0.929 18 K CB -0.479 32.016 32.500 -0.009 0.000 0.714 18 K HN 0.331 nan 8.250 nan 0.000 0.443 19 T N 1.110 115.686 114.554 0.036 0.000 2.708 19 T HA -0.159 4.199 4.350 0.013 0.000 0.266 19 T C 2.230 176.890 174.700 -0.068 0.000 1.037 19 T CA 1.324 63.446 62.100 0.037 0.000 1.146 19 T CB -0.449 68.457 68.868 0.064 0.000 0.865 19 T HN 0.308 nan 8.240 nan 0.000 0.435 20 C N 1.016 120.231 119.300 -0.142 0.000 2.413 20 C HA -0.011 4.457 4.460 0.013 0.000 0.276 20 C C 2.630 177.556 174.990 -0.108 0.000 1.248 20 C CA 0.303 59.146 59.018 -0.291 0.000 1.742 20 C CB -1.357 26.094 27.740 -0.483 0.000 2.017 20 C HN 0.477 nan 8.230 nan 0.000 0.481 21 L N 0.585 121.806 121.223 -0.004 0.000 2.046 21 L HA -0.091 4.257 4.340 0.013 0.000 0.208 21 L C 2.278 179.248 176.870 0.166 0.000 1.077 21 L CA 1.894 56.796 54.840 0.104 0.000 0.747 21 L CB -0.705 41.410 42.059 0.095 0.000 0.896 21 L HN 0.312 nan 8.230 nan 0.000 0.432 22 L N -1.248 120.049 121.223 0.123 0.000 2.109 22 L HA -0.171 4.178 4.340 0.013 0.000 0.207 22 L C 2.454 179.248 176.870 -0.126 0.000 1.086 22 L CA 0.567 55.473 54.840 0.110 0.000 0.760 22 L CB -0.591 41.568 42.059 0.167 0.000 0.910 22 L HN 0.248 nan 8.230 nan 0.000 0.437 23 I N -0.490 119.937 120.570 -0.239 0.000 2.252 23 I HA -0.189 3.989 4.170 0.013 0.000 0.245 23 I C 2.607 178.619 176.117 -0.175 0.000 1.102 23 I CA 1.172 62.274 61.300 -0.330 0.000 1.385 23 I CB -1.009 36.805 38.000 -0.310 0.000 1.064 23 I HN 0.033 nan 8.210 nan 0.000 0.414 24 V N 0.778 120.654 119.914 -0.063 0.000 2.295 24 V HA -0.297 3.831 4.120 0.013 0.000 0.246 24 V C 2.399 178.501 176.094 0.013 0.000 1.049 24 V CA 1.872 64.186 62.300 0.023 0.000 1.024 24 V CB -0.768 31.134 31.823 0.132 0.000 0.648 24 V HN 0.303 nan 8.190 nan 0.000 0.447 25 F N 1.529 121.378 119.950 -0.169 0.000 2.259 25 F HA -0.124 4.411 4.527 0.013 0.000 0.298 25 F C 2.449 178.068 175.800 -0.302 0.000 1.088 25 F CA 1.594 59.414 58.000 -0.299 0.000 1.358 25 F CB -0.162 38.441 39.000 -0.660 0.000 1.040 25 F HN 0.264 nan 8.300 nan 0.000 0.505 26 S N -1.573 113.897 115.700 -0.383 0.000 2.497 26 S HA 0.083 4.561 4.470 0.013 0.000 0.218 26 S C 1.687 176.105 174.600 -0.303 0.000 1.023 26 S CA 0.045 57.987 58.200 -0.430 0.000 0.913 26 S CB -0.148 62.887 63.200 -0.274 0.000 0.800 26 S HN 0.394 nan 8.310 nan 0.000 0.505 27 K N 0.394 120.644 120.400 -0.250 0.000 2.402 27 K HA 0.153 4.481 4.320 0.013 0.000 0.204 27 K C -0.714 175.807 176.600 -0.132 0.000 1.056 27 K CA 0.449 56.626 56.287 -0.184 0.000 1.069 27 K CB 0.360 32.744 32.500 -0.193 0.000 0.888 27 K HN 0.039 nan 8.250 nan 0.000 0.546 28 D N 1.353 121.676 120.400 -0.128 0.000 3.012 28 D HA -0.186 4.462 4.640 0.013 0.000 0.222 28 D C -0.714 175.570 176.300 -0.027 0.000 1.167 28 D CA 1.215 55.171 54.000 -0.073 0.000 0.854 28 D CB -0.879 39.876 40.800 -0.074 0.000 1.107 28 D HN 0.479 nan 8.370 nan 0.000 0.421 29 Q N -1.265 118.521 119.800 -0.024 0.000 2.495 29 Q HA 0.615 4.963 4.340 0.013 0.000 0.287 29 Q C -0.871 175.172 176.000 0.072 0.000 1.078 29 Q CA -0.864 54.954 55.803 0.024 0.000 0.793 29 Q CB 1.986 30.719 28.738 -0.009 0.000 1.459 29 Q HN 0.117 nan 8.270 nan 0.000 0.422 30 F N 2.156 122.088 119.950 -0.030 0.000 2.375 30 F HA 0.431 4.966 4.527 0.014 0.000 0.361 30 F C -2.213 173.580 175.800 -0.012 0.000 1.117 30 F CA -2.162 55.827 58.000 -0.018 0.000 1.037 30 F CB 1.183 40.178 39.000 -0.009 0.000 1.192 30 F HN 0.268 nan 8.300 nan 0.000 0.452 31 P HA 0.033 nan 4.420 nan 0.000 0.260 31 P C 0.119 177.355 177.300 -0.106 0.000 1.185 31 P CA 0.444 63.408 63.100 -0.227 0.000 0.763 31 P CB 0.684 32.218 31.700 -0.276 0.000 0.776 32 E N 1.356 121.583 120.200 0.045 0.000 2.028 32 E HA -0.046 4.312 4.350 0.013 0.000 0.190 32 E C 0.688 177.350 176.600 0.104 0.000 0.984 32 E CA 0.854 57.329 56.400 0.125 0.000 0.800 32 E CB 0.027 29.784 29.700 0.094 0.000 0.758 32 E HN 0.380 nan 8.360 nan 0.000 0.448 33 V N -1.020 118.933 119.914 0.064 0.000 2.612 33 V HA 0.288 4.416 4.120 0.013 0.000 0.301 33 V C -0.583 175.576 176.094 0.109 0.000 1.046 33 V CA -1.102 61.246 62.300 0.081 0.000 0.946 33 V CB 0.916 32.765 31.823 0.044 0.000 1.003 33 V HN 0.060 nan 8.190 nan 0.000 0.459 34 Y N 4.080 124.384 120.300 0.007 0.000 2.336 34 Y HA 0.699 5.258 4.550 0.014 0.000 0.335 34 Y C -0.528 175.378 175.900 0.011 0.000 1.046 34 Y CA -1.171 56.931 58.100 0.003 0.000 1.198 34 Y CB 1.165 39.636 38.460 0.018 0.000 1.182 34 Y HN 0.603 nan 8.280 nan 0.000 0.502 35 V N 8.388 128.017 119.914 -0.474 0.000 2.569 35 V HA 0.344 4.472 4.120 0.013 0.000 0.301 35 V C -2.345 173.465 176.094 -0.472 0.000 1.044 35 V CA -2.044 59.936 62.300 -0.533 0.000 0.874 35 V CB 1.582 33.287 31.823 -0.196 0.000 1.002 35 V HN 0.725 nan 8.190 nan 0.000 0.424 36 P HA 0.112 nan 4.420 nan 0.000 0.264 36 P C 0.033 177.388 177.300 0.092 0.000 1.183 36 P CA 0.513 63.584 63.100 -0.047 0.000 0.763 36 P CB 0.288 32.000 31.700 0.021 0.000 0.807 37 T N 2.078 116.739 114.554 0.180 0.000 2.889 37 T HA 0.178 4.536 4.350 0.013 0.000 0.291 37 T C 1.470 176.231 174.700 0.102 0.000 0.995 37 T CA -0.528 61.640 62.100 0.115 0.000 1.092 37 T CB 0.965 69.910 68.868 0.128 0.000 0.954 37 T HN -0.010 nan 8.240 nan 0.000 0.506 38 V N 2.239 122.078 119.914 -0.126 0.000 2.398 38 V HA 0.372 4.500 4.120 0.013 0.000 0.236 38 V C 0.018 176.081 176.094 -0.053 0.000 1.054 38 V CA 0.852 62.930 62.300 -0.370 0.000 1.060 38 V CB -0.458 31.007 31.823 -0.596 0.000 0.707 38 V HN 0.961 nan 8.190 nan 0.000 0.480 39 F N -1.701 118.165 119.950 -0.140 0.000 2.714 39 F HA 0.781 5.316 4.527 0.013 0.000 0.313 39 F C -1.411 174.283 175.800 -0.177 0.000 1.104 39 F CA -0.928 57.002 58.000 -0.117 0.000 1.005 39 F CB 1.025 39.966 39.000 -0.099 0.000 1.268 39 F HN -0.085 nan 8.300 nan 0.000 0.449 40 E N 1.559 121.737 120.200 -0.036 0.000 2.433 40 E HA 0.448 4.806 4.350 0.013 0.000 0.278 40 E C -1.850 174.405 176.600 -0.575 0.000 0.976 40 E CA -1.192 55.007 56.400 -0.335 0.000 0.793 40 E CB 2.625 32.074 29.700 -0.419 0.000 1.311 40 E HN 0.840 nan 8.360 nan 0.000 0.460 41 N N 0.343 118.555 118.700 -0.813 0.000 2.295 41 N HA 0.497 5.245 4.740 0.013 0.000 0.293 41 N C -1.402 173.614 175.510 -0.823 0.000 1.040 41 N CA -0.422 52.110 53.050 -0.863 0.000 0.840 41 N CB 1.480 39.444 38.487 -0.872 0.000 1.468 41 N HN 0.223 nan 8.380 nan 0.000 0.478 42 Y N -0.215 119.987 120.300 -0.163 0.000 2.662 42 Y HA 0.729 5.287 4.550 0.014 0.000 0.335 42 Y C -0.005 175.850 175.900 -0.075 0.000 1.066 42 Y CA -1.092 56.947 58.100 -0.101 0.000 1.116 42 Y CB 1.015 39.440 38.460 -0.058 0.000 1.308 42 Y HN 0.166 nan 8.280 nan 0.000 0.502 43 V N -1.472 118.509 119.914 0.111 0.000 3.007 43 V HA 1.056 5.184 4.120 0.013 0.000 0.311 43 V C -0.913 175.170 176.094 -0.018 0.000 1.120 43 V CA -1.201 61.126 62.300 0.045 0.000 0.980 43 V CB 1.340 33.169 31.823 0.009 0.000 1.033 43 V HN 1.181 nan 8.190 nan 0.000 0.429 44 A N 1.417 124.215 122.820 -0.037 0.000 2.589 44 A HA 0.764 5.092 4.320 0.013 0.000 0.296 44 A C -1.662 175.861 177.584 -0.103 0.000 1.062 44 A CA -0.607 51.324 52.037 -0.177 0.000 0.686 44 A CB 1.745 20.498 19.000 -0.411 0.000 1.282 44 A HN 0.847 nan 8.150 nan 0.000 0.404 45 D N 0.754 121.065 120.400 -0.149 0.000 2.181 45 D HA 0.690 5.338 4.640 0.013 0.000 0.248 45 D C -0.692 175.583 176.300 -0.041 0.000 1.020 45 D CA 0.201 54.163 54.000 -0.062 0.000 0.891 45 D CB 2.283 43.047 40.800 -0.061 0.000 1.187 45 D HN 0.586 nan 8.370 nan 0.000 0.443 46 I N 0.080 120.678 120.570 0.047 0.000 2.908 46 I HA 0.224 4.402 4.170 0.013 0.000 0.300 46 I C -1.727 174.440 176.117 0.084 0.000 1.385 46 I CA -0.588 60.775 61.300 0.105 0.000 1.004 46 I CB 2.627 40.774 38.000 0.245 0.000 1.309 46 I HN 0.222 nan 8.210 nan 0.000 0.449 47 E N 5.584 125.832 120.200 0.080 0.000 2.248 47 E HA 0.691 5.049 4.350 0.013 0.000 0.267 47 E C -1.857 174.784 176.600 0.068 0.000 0.877 47 E CA -0.695 55.743 56.400 0.062 0.000 0.759 47 E CB 2.436 32.162 29.700 0.043 0.000 1.182 47 E HN 0.473 nan 8.360 nan 0.000 0.418 48 V N 0.756 120.706 119.914 0.059 0.000 2.851 48 V HA 0.419 4.547 4.120 0.013 0.000 0.307 48 V C -0.639 175.482 176.094 0.046 0.000 1.129 48 V CA -0.851 61.483 62.300 0.056 0.000 0.932 48 V CB 1.856 33.716 31.823 0.062 0.000 1.024 48 V HN 0.837 nan 8.190 nan 0.000 0.426 49 D N 2.826 123.251 120.400 0.043 0.000 2.737 49 D HA -0.174 4.474 4.640 0.013 0.000 0.233 49 D C 1.172 177.492 176.300 0.032 0.000 1.155 49 D CA 2.162 56.184 54.000 0.037 0.000 0.667 49 D CB -1.239 39.584 40.800 0.039 0.000 1.060 49 D HN 2.262 nan 8.370 nan 0.000 0.427 50 G N 0.021 108.840 108.800 0.032 0.000 2.314 50 G HA2 -0.326 3.642 3.960 0.013 0.000 0.292 50 G HA3 -0.326 3.642 3.960 0.013 0.000 0.292 50 G C -0.103 174.813 174.900 0.027 0.000 1.059 50 G CA 0.721 45.837 45.100 0.027 0.000 0.982 50 G HN 0.498 nan 8.290 nan 0.000 0.505 51 K N -0.498 119.921 120.400 0.031 0.000 2.507 51 K HA 0.453 4.781 4.320 0.013 0.000 0.251 51 K C -0.484 176.136 176.600 0.034 0.000 0.943 51 K CA -0.986 55.319 56.287 0.030 0.000 0.794 51 K CB 1.779 34.297 32.500 0.031 0.000 1.188 51 K HN 0.073 nan 8.250 nan 0.000 0.428 52 Q N 2.011 121.829 119.800 0.029 0.000 2.307 52 Q HA 0.299 4.647 4.340 0.013 0.000 0.259 52 Q C -1.103 174.917 176.000 0.035 0.000 0.998 52 Q CA -0.171 55.650 55.803 0.029 0.000 0.923 52 Q CB 1.221 29.971 28.738 0.021 0.000 1.196 52 Q HN 0.362 nan 8.270 nan 0.000 0.416 53 V N 3.335 123.276 119.914 0.046 0.000 2.588 53 V HA 0.323 4.451 4.120 0.013 0.000 0.304 53 V C -0.434 175.697 176.094 0.061 0.000 1.042 53 V CA -0.928 61.404 62.300 0.054 0.000 0.877 53 V CB 1.921 33.785 31.823 0.067 0.000 0.996 53 V HN 0.715 nan 8.190 nan 0.000 0.425 54 E N 3.668 123.902 120.200 0.057 0.000 2.089 54 E HA 0.360 4.718 4.350 0.013 0.000 0.284 54 E C -1.326 175.328 176.600 0.090 0.000 1.023 54 E CA -0.748 55.686 56.400 0.057 0.000 0.819 54 E CB 1.173 30.899 29.700 0.044 0.000 1.076 54 E HN 0.482 nan 8.360 nan 0.000 0.396 55 L N 4.299 125.591 121.223 0.115 0.000 2.261 55 L HA 0.339 4.687 4.340 0.013 0.000 0.289 55 L C -0.386 176.593 176.870 0.181 0.000 1.059 55 L CA -0.029 54.914 54.840 0.172 0.000 0.816 55 L CB 0.951 43.161 42.059 0.253 0.000 1.191 55 L HN 0.588 nan 8.230 nan 0.000 0.431 56 A N 6.600 129.544 122.820 0.208 0.000 2.309 56 A HA 0.566 4.894 4.320 0.013 0.000 0.290 56 A C -0.516 177.277 177.584 0.348 0.000 1.206 56 A CA -0.381 51.804 52.037 0.246 0.000 0.850 56 A CB -0.183 19.019 19.000 0.336 0.000 1.118 56 A HN 0.677 nan 8.150 nan 0.000 0.523 57 L N 2.962 124.346 121.223 0.267 0.000 2.283 57 L HA 0.295 4.643 4.340 0.013 0.000 0.281 57 L C -1.188 175.818 176.870 0.227 0.000 1.033 57 L CA -0.328 54.712 54.840 0.333 0.000 0.848 57 L CB 0.575 42.858 42.059 0.373 0.000 1.226 57 L HN 0.741 nan 8.230 nan 0.000 0.429 58 W N 2.438 123.779 121.300 0.068 0.000 2.357 58 W HA 0.261 4.929 4.660 0.013 0.000 0.317 58 W C 0.419 176.951 176.519 0.022 0.000 1.101 58 W CA -0.410 56.934 57.345 -0.002 0.000 1.380 58 W CB 0.487 29.925 29.460 -0.036 0.000 1.266 58 W HN 0.327 nan 8.180 nan 0.000 0.419 59 D N 2.007 122.496 120.400 0.148 0.000 2.302 59 D HA 0.369 5.017 4.640 0.013 0.000 0.248 59 D C 0.213 176.599 176.300 0.144 0.000 1.094 59 D CA 0.300 54.395 54.000 0.158 0.000 0.897 59 D CB 1.190 42.090 40.800 0.166 0.000 1.200 59 D HN 0.330 nan 8.370 nan 0.000 0.429 60 T N -0.662 113.964 114.554 0.120 0.000 2.887 60 T HA 0.776 5.134 4.350 0.013 0.000 0.292 60 T C -0.503 174.281 174.700 0.141 0.000 1.087 60 T CA -0.993 61.175 62.100 0.113 0.000 1.009 60 T CB 1.209 70.093 68.868 0.027 0.000 1.203 60 T HN 0.337 nan 8.240 nan 0.000 0.518 61 A N -0.069 122.871 122.820 0.200 0.000 2.363 61 A HA 0.667 4.995 4.320 0.013 0.000 0.270 61 A C 1.312 179.070 177.584 0.289 0.000 1.121 61 A CA -0.163 52.048 52.037 0.290 0.000 0.800 61 A CB 0.069 19.356 19.000 0.478 0.000 1.052 61 A HN 1.284 nan 8.150 nan 0.000 0.493 62 G N 0.524 109.482 108.800 0.263 0.000 2.796 62 G HA2 0.095 4.063 3.960 0.013 0.000 0.210 62 G HA3 0.095 4.063 3.960 0.013 0.000 0.210 62 G C 0.455 175.573 174.900 0.363 0.000 1.146 62 G CA -0.094 45.187 45.100 0.302 0.000 0.779 62 G HN 0.657 nan 8.290 nan 0.000 0.535 63 Q N 0.805 120.757 119.800 0.252 0.000 2.274 63 Q HA 0.076 4.424 4.340 0.013 0.000 0.280 63 Q C 0.905 176.963 176.000 0.098 0.000 1.047 63 Q CA 0.087 55.951 55.803 0.102 0.000 0.907 63 Q CB 1.556 30.213 28.738 -0.135 0.000 1.171 63 Q HN 0.506 nan 8.270 nan 0.000 0.381 64 E N 2.317 122.553 120.200 0.061 0.000 2.070 64 E HA -0.240 4.118 4.350 0.013 0.000 0.197 64 E C 0.433 177.042 176.600 0.016 0.000 1.004 64 E CA 1.702 58.127 56.400 0.042 0.000 0.805 64 E CB 0.311 30.019 29.700 0.012 0.000 0.744 64 E HN 0.612 nan 8.360 nan 0.000 0.451 65 D N -0.807 119.543 120.400 -0.083 0.000 2.315 65 D HA -0.190 4.458 4.640 0.013 0.000 0.211 65 D C 0.690 177.008 176.300 0.029 0.000 0.977 65 D CA 0.956 54.891 54.000 -0.109 0.000 0.894 65 D CB -0.070 40.566 40.800 -0.272 0.000 0.910 65 D HN 0.343 nan 8.370 nan 0.000 0.490 66 Y N 0.361 120.716 120.300 0.092 0.000 2.507 66 Y HA 0.156 4.714 4.550 0.013 0.000 0.254 66 Y C 1.200 177.161 175.900 0.102 0.000 1.171 66 Y CA -0.910 57.249 58.100 0.098 0.000 1.238 66 Y CB -0.089 38.440 38.460 0.115 0.000 1.148 66 Y HN -0.172 nan 8.280 nan 0.000 0.525 67 D N 0.665 121.200 120.400 0.225 0.000 2.200 67 D HA -0.259 4.389 4.640 0.013 0.000 0.192 67 D C 2.208 178.592 176.300 0.139 0.000 1.008 67 D CA 1.451 55.553 54.000 0.169 0.000 0.872 67 D CB -0.049 40.816 40.800 0.108 0.000 0.923 67 D HN 0.274 nan 8.370 nan 0.000 0.447 68 R N -0.216 120.364 120.500 0.133 0.000 2.152 68 R HA -0.111 4.237 4.340 0.013 0.000 0.232 68 R C 1.517 177.849 176.300 0.053 0.000 1.117 68 R CA 0.684 56.840 56.100 0.095 0.000 0.981 68 R CB 0.030 30.387 30.300 0.095 0.000 0.870 68 R HN 0.115 nan 8.270 nan 0.000 0.451 69 L N -0.087 121.175 121.223 0.064 0.000 2.270 69 L HA 0.085 4.433 4.340 0.013 0.000 0.210 69 L C 2.203 178.998 176.870 -0.125 0.000 1.104 69 L CA 1.164 55.998 54.840 -0.010 0.000 0.804 69 L CB -1.036 41.066 42.059 0.072 0.000 0.937 69 L HN 0.100 nan 8.230 nan 0.000 0.450 70 R N 0.700 121.146 120.500 -0.089 0.000 2.113 70 R HA -0.162 4.186 4.340 0.013 0.000 0.244 70 R C -0.524 175.449 176.300 -0.546 0.000 1.142 70 R CA 2.053 57.997 56.100 -0.260 0.000 0.953 70 R CB -1.183 29.061 30.300 -0.093 0.000 0.860 70 R HN 0.278 nan 8.270 nan 0.000 0.438 71 P HA -0.172 nan 4.420 nan 0.000 0.222 71 P C 0.787 177.883 177.300 -0.340 0.000 1.142 71 P CA 1.270 64.056 63.100 -0.523 0.000 0.788 71 P CB -0.096 31.274 31.700 -0.549 0.000 0.767 72 L N -0.960 120.075 121.223 -0.314 0.000 2.291 72 L HA -0.050 4.299 4.340 0.013 0.000 0.214 72 L C 2.245 178.946 176.870 -0.282 0.000 1.120 72 L CA 1.093 55.775 54.840 -0.263 0.000 0.799 72 L CB -0.640 41.230 42.059 -0.314 0.000 0.925 72 L HN -0.004 nan 8.230 nan 0.000 0.446 73 S N -1.857 113.611 115.700 -0.387 0.000 2.492 73 S HA 0.009 4.487 4.470 0.013 0.000 0.218 73 S C 1.658 175.935 174.600 -0.538 0.000 1.016 73 S CA -0.019 57.941 58.200 -0.399 0.000 0.916 73 S CB -0.048 63.017 63.200 -0.225 0.000 0.791 73 S HN 0.286 nan 8.310 nan 0.000 0.513 74 Y N 1.857 121.961 120.300 -0.327 0.000 2.333 74 Y HA 0.092 4.650 4.550 0.013 0.000 0.290 74 Y C -1.724 174.021 175.900 -0.258 0.000 1.144 74 Y CA -0.967 56.973 58.100 -0.266 0.000 1.228 74 Y CB -2.174 36.171 38.460 -0.191 0.000 0.985 74 Y HN 0.179 nan 8.280 nan 0.000 0.542 75 P HA -0.028 nan 4.420 nan 0.000 0.264 75 P C -0.129 177.058 177.300 -0.187 0.000 1.183 75 P CA 0.871 63.900 63.100 -0.118 0.000 0.763 75 P CB 0.267 31.899 31.700 -0.114 0.000 0.807 76 D N -0.435 119.897 120.400 -0.114 0.000 2.772 76 D HA -0.133 4.515 4.640 0.013 0.000 0.233 76 D C -0.536 175.683 176.300 -0.134 0.000 1.143 76 D CA 1.073 55.009 54.000 -0.108 0.000 0.700 76 D CB -2.040 38.702 40.800 -0.098 0.000 1.076 76 D HN 0.312 nan 8.370 nan 0.000 0.430 77 T N 0.579 115.058 114.554 -0.124 0.000 2.832 77 T HA 0.134 4.492 4.350 0.013 0.000 0.296 77 T C 1.249 175.911 174.700 -0.063 0.000 0.968 77 T CA -0.400 61.631 62.100 -0.115 0.000 1.107 77 T CB 1.510 70.336 68.868 -0.071 0.000 0.916 77 T HN -0.015 nan 8.240 nan 0.000 0.517 78 D N 1.246 121.617 120.400 -0.049 0.000 2.277 78 D HA 0.142 4.790 4.640 0.013 0.000 0.209 78 D C 0.453 176.724 176.300 -0.047 0.000 0.970 78 D CA 0.613 54.590 54.000 -0.037 0.000 0.874 78 D CB 0.703 41.490 40.800 -0.021 0.000 0.982 78 D HN 0.278 nan 8.370 nan 0.000 0.504 79 V N 0.780 120.672 119.914 -0.036 0.000 2.969 79 V HA 0.372 4.500 4.120 0.013 0.000 0.304 79 V C -1.826 174.259 176.094 -0.014 0.000 1.192 79 V CA -0.747 61.523 62.300 -0.050 0.000 0.962 79 V CB 2.774 34.543 31.823 -0.090 0.000 1.045 79 V HN -0.142 nan 8.190 nan 0.000 0.428 80 I N 5.973 126.538 120.570 -0.009 0.000 2.433 80 I HA 0.473 4.651 4.170 0.013 0.000 0.292 80 I C -0.810 175.307 176.117 0.001 0.000 1.001 80 I CA -0.750 60.566 61.300 0.026 0.000 1.119 80 I CB 1.964 40.003 38.000 0.065 0.000 1.289 80 I HN 0.429 nan 8.210 nan 0.000 0.438 81 L N 7.046 128.262 121.223 -0.010 0.000 2.277 81 L HA 0.472 4.820 4.340 0.013 0.000 0.284 81 L C -0.262 176.591 176.870 -0.029 0.000 1.028 81 L CA -0.212 54.592 54.840 -0.061 0.000 0.835 81 L CB 1.258 43.235 42.059 -0.136 0.000 1.215 81 L HN 0.563 nan 8.230 nan 0.000 0.425 82 M N 4.020 123.624 119.600 0.007 0.000 2.063 82 M HA 0.375 4.863 4.480 0.013 0.000 0.348 82 M C -0.954 175.363 176.300 0.028 0.000 1.180 82 M CA -0.193 55.120 55.300 0.021 0.000 1.059 82 M CB 0.684 33.350 32.600 0.111 0.000 1.544 82 M HN 0.623 nan 8.290 nan 0.000 0.447 83 C N 5.000 124.259 119.300 -0.067 0.000 2.401 83 C HA 0.887 5.355 4.460 0.013 0.000 0.356 83 C C -0.465 174.561 174.990 0.060 0.000 1.192 83 C CA -0.645 58.339 59.018 -0.058 0.000 2.028 83 C CB 1.089 28.735 27.740 -0.156 0.000 2.344 83 C HN 0.900 nan 8.230 nan 0.000 0.525 84 F N -0.960 118.969 119.950 -0.035 0.000 2.741 84 F HA 0.709 5.243 4.527 0.012 0.000 0.313 84 F C -0.662 175.144 175.800 0.010 0.000 1.153 84 F CA -0.753 57.250 58.000 0.005 0.000 0.931 84 F CB 1.017 40.053 39.000 0.059 0.000 1.335 84 F HN 0.438 nan 8.300 nan 0.000 0.460 85 S N 1.268 117.027 115.700 0.099 0.000 2.462 85 S HA 0.499 4.977 4.470 0.013 0.000 0.294 85 S C 0.814 175.488 174.600 0.123 0.000 1.144 85 S CA -0.750 57.432 58.200 -0.029 0.000 1.088 85 S CB 0.672 63.883 63.200 0.019 0.000 1.009 85 S HN 0.726 nan 8.310 nan 0.000 0.484 86 I N 2.710 123.278 120.570 -0.003 0.000 2.567 86 I HA -0.119 4.059 4.170 0.013 0.000 0.257 86 I C 1.663 177.855 176.117 0.126 0.000 1.184 86 I CA 1.140 62.525 61.300 0.141 0.000 1.451 86 I CB -0.094 37.939 38.000 0.054 0.000 1.089 86 I HN 0.716 nan 8.210 nan 0.000 0.441 87 D N -0.373 120.072 120.400 0.074 0.000 2.336 87 D HA -0.026 4.622 4.640 0.013 0.000 0.228 87 D C 0.451 176.786 176.300 0.058 0.000 1.120 87 D CA 0.162 54.193 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 0.079 nan 8.370 nan 0.000 0.509 88 S N 0.428 116.190 115.700 0.104 0.000 2.496 88 S HA 0.395 4.873 4.470 0.013 0.000 0.221 88 S C -2.336 172.338 174.600 0.124 0.000 1.260 88 S CA -1.045 57.215 58.200 0.099 0.000 1.181 88 S CB 1.666 64.924 63.200 0.097 0.000 1.136 88 S HN -0.260 nan 8.310 nan 0.000 0.467 89 P HA -0.064 nan 4.420 nan 0.000 0.219 89 P C 0.755 178.078 177.300 0.039 0.000 1.146 89 P CA 0.935 64.063 63.100 0.048 0.000 0.808 89 P CB 0.173 31.888 31.700 0.025 0.000 0.779 90 D N -0.862 119.571 120.400 0.056 0.000 2.117 90 D HA -0.120 4.529 4.640 0.013 0.000 0.198 90 D C 2.049 178.406 176.300 0.094 0.000 0.982 90 D CA 1.754 55.789 54.000 0.059 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 0.264 116.046 115.700 0.136 0.000 2.447 91 S HA -0.058 4.420 4.470 0.013 0.000 0.233 91 S C 2.036 176.753 174.600 0.196 0.000 1.006 91 S CA 0.230 58.554 58.200 0.207 0.000 0.957 91 S CB -0.376 62.964 63.200 0.233 0.000 0.773 91 S HN 0.234 nan 8.310 nan 0.000 0.507 92 L N 1.012 122.274 121.223 0.065 0.000 2.044 92 L HA 0.011 4.359 4.340 0.013 0.000 0.205 92 L C 2.800 179.616 176.870 -0.091 0.000 1.075 92 L CA 1.698 56.420 54.840 -0.197 0.000 0.747 92 L CB -0.503 41.347 42.059 -0.347 0.000 0.903 92 L HN 0.285 nan 8.230 nan 0.000 0.435 93 E N 0.316 120.499 120.200 -0.029 0.000 2.204 93 E HA -0.201 4.157 4.350 0.013 0.000 0.195 93 E C 1.671 178.289 176.600 0.030 0.000 0.990 93 E CA 0.663 57.056 56.400 -0.012 0.000 0.821 93 E CB -0.179 29.518 29.700 -0.005 0.000 0.750 93 E HN 0.497 nan 8.360 nan 0.000 0.477 94 N N 0.572 119.329 118.700 0.094 0.000 2.550 94 N HA -0.067 4.681 4.740 0.013 0.000 0.186 94 N C 1.560 177.213 175.510 0.239 0.000 1.110 94 N CA 0.156 53.288 53.050 0.135 0.000 0.912 94 N CB 0.098 38.729 38.487 0.240 0.000 0.968 94 N HN 0.190 nan 8.380 nan 0.000 0.448 95 I N 1.803 122.508 120.570 0.226 0.000 2.163 95 I HA -0.134 4.044 4.170 0.013 0.000 0.240 95 I C -0.626 175.586 176.117 0.158 0.000 1.081 95 I CA 1.419 62.874 61.300 0.258 0.000 1.353 95 I CB -2.042 36.024 38.000 0.111 0.000 1.054 95 I HN 0.053 nan 8.210 nan 0.000 0.407 96 P HA -0.034 nan 4.420 nan 0.000 0.234 96 P C 1.269 178.571 177.300 0.005 0.000 1.175 96 P CA 1.030 64.148 63.100 0.030 0.000 0.801 96 P CB 0.325 32.025 31.700 -0.001 0.000 0.891 97 E N 0.121 120.316 120.200 -0.009 0.000 2.216 97 E HA -0.062 4.296 4.350 0.013 0.000 0.192 97 E C 1.978 178.519 176.600 -0.099 0.000 0.988 97 E CA 1.061 57.433 56.400 -0.046 0.000 0.834 97 E CB 0.032 29.706 29.700 -0.043 0.000 0.772 97 E HN 0.217 nan 8.360 nan 0.000 0.479 98 K N -2.086 118.222 120.400 -0.154 0.000 2.638 98 K HA 0.033 4.361 4.320 0.013 0.000 0.207 98 K C 1.520 177.950 176.600 -0.282 0.000 1.429 98 K CA 0.118 56.210 56.287 -0.325 0.000 0.957 98 K CB -0.663 31.457 32.500 -0.634 0.000 1.733 98 K HN 0.015 nan 8.250 nan 0.000 0.474 99 W N 2.030 123.383 121.300 0.087 0.000 2.338 99 W HA -0.106 4.562 4.660 0.013 0.000 0.304 99 W C 2.100 178.673 176.519 0.090 0.000 1.212 99 W CA 1.515 58.927 57.345 0.112 0.000 1.264 99 W CB -0.532 29.002 29.460 0.123 0.000 1.142 99 W HN 0.167 nan 8.180 nan 0.000 0.512 100 T N 0.369 115.064 114.554 0.234 0.000 2.701 100 T HA -0.137 4.221 4.350 0.013 0.000 0.263 100 T C -0.607 174.145 174.700 0.087 0.000 1.040 100 T CA 1.729 63.917 62.100 0.146 0.000 1.147 100 T CB -1.637 67.290 68.868 0.098 0.000 0.865 100 T HN -0.048 nan 8.240 nan 0.000 0.426 101 P HA -0.075 nan 4.420 nan 0.000 0.215 101 P C 1.438 178.751 177.300 0.022 0.000 1.153 101 P CA 1.095 64.200 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 -0.353 119.888 120.200 0.068 0.000 2.047 102 E HA -0.139 4.219 4.350 0.013 0.000 0.191 102 E C 1.810 178.510 176.600 0.166 0.000 0.987 102 E CA 1.154 57.653 56.400 0.166 0.000 0.799 102 E CB -0.428 29.431 29.700 0.265 0.000 0.752 102 E HN -0.080 nan 8.360 nan 0.000 0.449 103 V N 1.298 121.280 119.914 0.114 0.000 2.343 103 V HA -0.224 3.904 4.120 0.013 0.000 0.247 103 V C 2.170 178.231 176.094 -0.055 0.000 1.051 103 V CA 2.003 64.285 62.300 -0.030 0.000 1.036 103 V CB -0.371 31.498 31.823 0.077 0.000 0.654 103 V HN 0.229 nan 8.190 nan 0.000 0.451 104 K N -0.932 119.466 120.400 -0.004 0.000 2.439 104 K HA -0.155 4.173 4.320 0.013 0.000 0.197 104 K C 2.009 178.573 176.600 -0.061 0.000 1.041 104 K CA 1.018 57.291 56.287 -0.025 0.000 0.970 104 K CB -0.133 32.367 32.500 -0.000 0.000 0.773 104 K HN 0.615 nan 8.250 nan 0.000 0.479 105 H N -0.795 118.156 119.070 -0.199 0.000 2.431 105 H HA 0.045 4.609 4.556 0.013 0.000 0.295 105 H C 1.164 176.242 175.328 -0.416 0.000 1.038 105 H CA 1.251 57.092 56.048 -0.345 0.000 1.360 105 H CB 0.192 29.643 29.762 -0.519 0.000 1.433 105 H HN 0.026 nan 8.280 nan 0.000 0.536 106 F N -0.780 118.983 119.950 -0.313 0.000 2.619 106 F HA 0.188 4.723 4.527 0.013 0.000 0.293 106 F C 0.908 176.516 175.800 -0.320 0.000 1.119 106 F CA 0.179 57.951 58.000 -0.381 0.000 1.445 106 F CB 0.379 39.077 39.000 -0.504 0.000 1.119 106 F HN 0.142 nan 8.300 nan 0.000 0.573 107 C N 1.462 120.682 119.300 -0.132 0.000 3.401 107 C HA 0.382 4.850 4.460 0.013 0.000 0.204 107 C C -2.384 172.562 174.990 -0.074 0.000 1.522 107 C CA -1.839 57.123 59.018 -0.093 0.000 1.409 107 C CB -1.028 26.658 27.740 -0.091 0.000 1.967 107 C HN -0.051 nan 8.230 nan 0.000 0.496 108 P HA 0.090 nan 4.420 nan 0.000 0.264 108 P C 0.426 177.704 177.300 -0.037 0.000 1.193 108 P CA 1.139 64.200 63.100 -0.064 0.000 0.763 108 P CB 0.271 31.924 31.700 -0.078 0.000 0.810 109 N N -0.774 117.915 118.700 -0.019 0.000 2.741 109 N HA -0.134 4.614 4.740 0.013 0.000 0.251 109 N C -0.639 174.870 175.510 -0.001 0.000 1.112 109 N CA 0.583 53.631 53.050 -0.004 0.000 0.750 109 N CB -1.870 36.613 38.487 -0.007 0.000 1.119 109 N HN 0.198 nan 8.380 nan 0.000 0.561 110 V N 1.634 121.544 119.914 -0.007 0.000 2.407 110 V HA 0.279 4.407 4.120 0.013 0.000 0.278 110 V C -1.740 174.357 176.094 0.005 0.000 1.037 110 V CA -1.289 61.005 62.300 -0.011 0.000 0.900 110 V CB 1.394 33.205 31.823 -0.020 0.000 0.983 110 V HN -0.089 nan 8.190 nan 0.000 0.459 111 P HA 0.078 nan 4.420 nan 0.000 0.261 111 P C -0.752 176.553 177.300 0.009 0.000 1.183 111 P CA 0.329 63.427 63.100 -0.003 0.000 0.761 111 P CB 0.143 31.741 31.700 -0.169 0.000 0.785 112 I N 5.117 125.737 120.570 0.084 0.000 2.362 112 I HA 0.289 4.467 4.170 0.013 0.000 0.289 112 I C 0.052 176.242 176.117 0.121 0.000 0.994 112 I CA -0.656 60.694 61.300 0.084 0.000 1.158 112 I CB 1.274 39.334 38.000 0.100 0.000 1.315 112 I HN 0.191 nan 8.210 nan 0.000 0.451 113 I N 6.843 127.454 120.570 0.067 0.000 2.307 113 I HA 0.214 4.392 4.170 0.013 0.000 0.289 113 I C -0.033 176.132 176.117 0.080 0.000 1.021 113 I CA -0.833 60.512 61.300 0.076 0.000 1.224 113 I CB 1.344 39.325 38.000 -0.032 0.000 1.376 113 I HN 0.325 nan 8.210 nan 0.000 0.470 114 L N 8.941 130.266 121.223 0.170 0.000 2.313 114 L HA 0.345 4.693 4.340 0.013 0.000 0.282 114 L C -0.306 176.681 176.870 0.196 0.000 1.092 114 L CA 0.271 55.265 54.840 0.255 0.000 0.831 114 L CB 0.892 43.188 42.059 0.394 0.000 1.159 114 L HN 0.294 nan 8.230 nan 0.000 0.442 115 V N 4.308 124.269 119.914 0.078 0.000 2.555 115 V HA 0.689 4.817 4.120 0.013 0.000 0.302 115 V C 0.501 176.348 176.094 -0.410 0.000 1.038 115 V CA -0.491 61.704 62.300 -0.174 0.000 0.887 115 V CB 1.558 33.241 31.823 -0.233 0.000 0.991 115 V HN 0.869 nan 8.190 nan 0.000 0.434 116 G N 3.115 111.542 108.800 -0.623 0.000 2.603 116 G HA2 0.396 4.364 3.960 0.013 0.000 0.324 116 G HA3 0.396 4.364 3.960 0.013 0.000 0.324 116 G C -0.299 174.240 174.900 -0.602 0.000 1.178 116 G CA -0.491 43.932 45.100 -1.128 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 2.347 117 N HA 0.182 4.930 4.740 0.013 0.000 0.253 117 N C 0.471 175.876 175.510 -0.175 0.000 1.274 117 N CA -0.082 52.809 53.050 -0.265 0.000 0.941 117 N CB 0.458 38.831 38.487 -0.189 0.000 1.200 117 N HN 0.554 nan 8.380 nan 0.000 0.514 118 K N -0.540 119.810 120.400 -0.082 0.000 3.148 118 K HA -0.239 4.089 4.320 0.013 0.000 0.267 118 K C 0.706 177.284 176.600 -0.036 0.000 0.996 118 K CA 0.457 56.723 56.287 -0.035 0.000 0.737 118 K CB -0.839 31.648 32.500 -0.021 0.000 1.308 118 K HN 0.553 nan 8.250 nan 0.000 0.470 119 K N 1.797 122.168 120.400 -0.048 0.000 2.209 119 K HA -0.175 4.153 4.320 0.013 0.000 0.204 119 K C 1.444 178.036 176.600 -0.013 0.000 1.048 119 K CA 1.972 58.240 56.287 -0.032 0.000 0.940 119 K CB 0.067 32.541 32.500 -0.044 0.000 0.729 119 K HN 0.484 nan 8.250 nan 0.000 0.451 120 D N 0.414 120.805 120.400 -0.016 0.000 2.378 120 D HA -0.166 4.482 4.640 0.013 0.000 0.222 120 D C 1.526 177.825 176.300 -0.003 0.000 0.980 120 D CA 0.615 54.607 54.000 -0.013 0.000 0.907 120 D CB 0.019 40.803 40.800 -0.027 0.000 0.899 120 D HN 0.341 nan 8.370 nan 0.000 0.527 121 L N -0.221 121.004 121.223 0.003 0.000 2.554 121 L HA 0.170 4.518 4.340 0.013 0.000 0.225 121 L C 2.607 179.487 176.870 0.017 0.000 1.104 121 L CA -0.257 54.590 54.840 0.012 0.000 0.866 121 L CB -0.135 41.932 42.059 0.013 0.000 1.047 121 L HN -0.077 nan 8.230 nan 0.000 0.468 122 R N 1.365 121.877 120.500 0.019 0.000 2.103 122 R HA -0.155 4.193 4.340 0.013 0.000 0.242 122 R C 1.039 177.353 176.300 0.023 0.000 1.142 122 R CA 1.685 57.802 56.100 0.028 0.000 0.960 122 R CB -0.014 30.305 30.300 0.032 0.000 0.858 122 R HN 0.305 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 4.748 4.740 0.013 0.000 0.260 123 N C -1.219 174.302 175.510 0.020 0.000 1.191 123 N CA -0.014 53.047 53.050 0.018 0.000 0.885 123 N CB 0.477 38.973 38.487 0.015 0.000 1.162 123 N HN 0.309 nan 8.380 nan 0.000 0.512 124 D N 1.214 121.627 120.400 0.023 0.000 2.280 124 D HA 0.061 4.709 4.640 0.013 0.000 0.243 124 D C 0.777 177.101 176.300 0.040 0.000 1.129 124 D CA -0.119 53.901 54.000 0.034 0.000 0.848 124 D CB 1.588 42.412 40.800 0.040 0.000 1.107 124 D HN -0.051 nan 8.370 nan 0.000 0.471 125 E N 2.409 122.640 120.200 0.052 0.000 2.085 125 E HA -0.233 4.125 4.350 0.013 0.000 0.194 125 E C 1.588 178.240 176.600 0.086 0.000 0.994 125 E CA 0.965 57.400 56.400 0.057 0.000 0.801 125 E CB -0.400 29.333 29.700 0.055 0.000 0.743 125 E HN 0.702 nan 8.360 nan 0.000 0.453 126 H N 0.314 119.389 119.070 0.008 0.000 2.352 126 H HA -0.083 4.476 4.556 0.005 0.000 0.299 126 H C 1.616 176.952 175.328 0.012 0.000 1.097 126 H CA 1.792 57.845 56.048 0.010 0.000 1.311 126 H CB 0.435 30.202 29.762 0.008 0.000 1.377 126 H HN 0.068 nan 8.280 nan 0.000 0.504 127 T N 0.837 115.332 114.554 -0.098 0.000 2.737 127 T HA -0.076 4.282 4.350 0.013 0.000 0.265 127 T C 2.130 176.774 174.700 -0.093 0.000 1.038 127 T CA 0.905 62.918 62.100 -0.144 0.000 1.144 127 T CB -0.068 68.772 68.868 -0.046 0.000 0.866 127 T HN 0.383 nan 8.240 nan 0.000 0.434 128 R N 0.637 121.116 120.500 -0.036 0.000 2.096 128 R HA 0.008 4.356 4.340 0.013 0.000 0.235 128 R C 2.687 178.974 176.300 -0.022 0.000 1.127 128 R CA 1.022 57.112 56.100 -0.017 0.000 0.968 128 R CB -0.238 30.065 30.300 0.004 0.000 0.861 128 R HN 0.297 nan 8.270 nan 0.000 0.440 129 R N 0.918 121.404 120.500 -0.023 0.000 2.066 129 R HA -0.112 4.236 4.340 0.013 0.000 0.232 129 R C 1.784 178.062 176.300 -0.037 0.000 1.131 129 R CA 1.270 57.364 56.100 -0.009 0.000 0.955 129 R CB 0.123 30.443 30.300 0.032 0.000 0.851 129 R HN 0.108 nan 8.270 nan 0.000 0.432 130 E N 0.809 120.944 120.200 -0.108 0.000 2.106 130 E HA -0.162 4.196 4.350 0.013 0.000 0.192 130 E C 2.096 178.656 176.600 -0.067 0.000 0.984 130 E CA 0.867 57.198 56.400 -0.115 0.000 0.806 130 E CB -0.156 29.398 29.700 -0.244 0.000 0.750 130 E HN 0.412 nan 8.360 nan 0.000 0.458 131 L N 0.493 121.679 121.223 -0.062 0.000 2.201 131 L HA -0.068 4.280 4.340 0.013 0.000 0.212 131 L C 2.401 179.261 176.870 -0.016 0.000 1.105 131 L CA 0.713 55.534 54.840 -0.031 0.000 0.775 131 L CB -0.402 41.644 42.059 -0.021 0.000 0.913 131 L HN 0.047 nan 8.230 nan 0.000 0.440 132 A N 0.289 123.100 122.820 -0.016 0.000 1.969 132 A HA -0.201 4.127 4.320 0.013 0.000 0.218 132 A C 2.282 179.864 177.584 -0.003 0.000 1.169 132 A CA 1.396 53.430 52.037 -0.006 0.000 0.635 132 A CB -0.248 18.751 19.000 -0.002 0.000 0.810 132 A HN 0.321 nan 8.150 nan 0.000 0.445 133 K N -0.634 119.763 120.400 -0.005 0.000 2.103 133 K HA -0.068 4.260 4.320 0.013 0.000 0.207 133 K C 1.336 177.936 176.600 0.000 0.000 1.048 133 K CA 1.655 57.942 56.287 -0.000 0.000 0.930 133 K CB -0.264 32.236 32.500 -0.000 0.000 0.716 133 K HN 0.534 nan 8.250 nan 0.000 0.444 134 M N 0.650 120.250 119.600 -0.002 0.000 2.530 134 M HA 0.104 4.592 4.480 0.013 0.000 0.231 134 M C -0.483 175.818 176.300 0.001 0.000 1.180 134 M CA 0.250 55.551 55.300 0.001 0.000 0.985 134 M CB 0.136 32.737 32.600 0.002 0.000 1.623 134 M HN -0.031 nan 8.290 nan 0.000 0.475 135 K N 1.618 122.018 120.400 0.001 0.000 3.077 135 K HA -0.201 4.127 4.320 0.013 0.000 0.264 135 K C -0.516 176.084 176.600 0.001 0.000 1.008 135 K CA 0.739 57.026 56.287 0.001 0.000 0.740 135 K CB -1.215 31.286 32.500 0.001 0.000 1.273 135 K HN 0.584 nan 8.250 nan 0.000 0.477 136 Q N -0.031 119.770 119.800 0.001 0.000 2.572 136 Q HA 0.522 4.870 4.340 0.013 0.000 0.284 136 Q C -0.614 175.388 176.000 0.004 0.000 1.091 136 Q CA -1.096 54.709 55.803 0.003 0.000 0.840 136 Q CB 2.094 30.835 28.738 0.006 0.000 1.433 136 Q HN 0.359 nan 8.270 nan 0.000 0.471 137 E N -0.581 119.625 120.200 0.009 0.000 2.412 137 E HA 0.463 4.821 4.350 0.013 0.000 0.279 137 E C -2.858 173.756 176.600 0.025 0.000 0.984 137 E CA -2.186 54.222 56.400 0.013 0.000 0.788 137 E CB 1.677 31.384 29.700 0.012 0.000 1.277 137 E HN 0.201 nan 8.360 nan 0.000 0.455 138 P HA -0.051 nan 4.420 nan 0.000 0.266 138 P C 0.202 177.542 177.300 0.067 0.000 1.193 138 P CA -0.270 62.860 63.100 0.051 0.000 0.770 138 P CB 0.479 32.206 31.700 0.044 0.000 0.836 139 V N 3.407 123.385 119.914 0.106 0.000 2.763 139 V HA -0.037 4.091 4.120 0.013 0.000 0.306 139 V C 1.212 177.378 176.094 0.120 0.000 1.059 139 V CA 0.494 62.866 62.300 0.121 0.000 1.138 139 V CB -0.444 31.516 31.823 0.229 0.000 0.940 139 V HN 0.477 nan 8.190 nan 0.000 0.489 140 K N 5.423 125.873 120.400 0.083 0.000 2.110 140 K HA 0.316 4.644 4.320 0.013 0.000 0.263 140 K C -1.761 174.901 176.600 0.103 0.000 0.975 140 K CA -1.629 54.705 56.287 0.078 0.000 0.895 140 K CB 1.247 33.771 32.500 0.039 0.000 1.060 140 K HN 0.291 nan 8.250 nan 0.000 0.448 141 P HA -0.212 nan 4.420 nan 0.000 0.216 141 P C 0.284 177.619 177.300 0.058 0.000 1.150 141 P CA 1.416 64.626 63.100 0.183 0.000 0.843 141 P CB 0.300 32.098 31.700 0.164 0.000 0.787 142 E N -0.198 120.010 120.200 0.013 0.000 2.077 142 E HA -0.197 4.161 4.350 0.013 0.000 0.193 142 E C 1.950 178.487 176.600 -0.104 0.000 0.989 142 E CA 1.211 57.586 56.400 -0.042 0.000 0.800 142 E CB -0.807 28.880 29.700 -0.023 0.000 0.746 142 E HN 0.403 nan 8.360 nan 0.000 0.452 143 E N -0.079 120.069 120.200 -0.086 0.000 2.077 143 E HA -0.139 4.219 4.350 0.013 0.000 0.193 143 E C 2.174 178.632 176.600 -0.237 0.000 0.989 143 E CA 1.068 57.392 56.400 -0.126 0.000 0.800 143 E CB -0.300 29.351 29.700 -0.082 0.000 0.746 143 E HN 0.392 nan 8.360 nan 0.000 0.452 144 G N 0.799 109.426 108.800 -0.289 0.000 2.402 144 G HA2 -0.250 3.718 3.960 0.013 0.000 0.216 144 G HA3 -0.250 3.718 3.960 0.013 0.000 0.216 144 G C 1.487 175.756 174.900 -1.052 0.000 1.162 144 G CA 0.389 45.099 45.100 -0.650 0.000 0.777 144 G HN 0.085 nan 8.290 nan 0.000 0.539 145 R N 0.403 120.396 120.500 -0.846 0.000 2.073 145 R HA -0.058 4.290 4.340 0.013 0.000 0.234 145 R C 2.252 178.382 176.300 -0.284 0.000 1.134 145 R CA 1.477 57.273 56.100 -0.507 0.000 0.952 145 R CB -0.370 29.797 30.300 -0.222 0.000 0.850 145 R HN 0.228 nan 8.270 nan 0.000 0.433 146 D N 0.623 120.889 120.400 -0.223 0.000 2.104 146 D HA -0.196 4.452 4.640 0.013 0.000 0.194 146 D C 1.744 177.959 176.300 -0.142 0.000 0.994 146 D CA 1.263 55.175 54.000 -0.145 0.000 0.830 146 D CB -0.193 40.536 40.800 -0.118 0.000 0.959 146 D HN 0.011 nan 8.370 nan 0.000 0.452 147 M N 0.889 120.377 119.600 -0.187 0.000 2.108 147 M HA -0.083 4.405 4.480 0.013 0.000 0.261 147 M C 1.908 178.151 176.300 -0.094 0.000 1.066 147 M CA 1.377 56.589 55.300 -0.147 0.000 1.107 147 M CB -0.617 31.861 32.600 -0.203 0.000 1.356 147 M HN 0.011 nan 8.290 nan 0.000 0.406 148 A N -0.038 122.712 122.820 -0.118 0.000 1.865 148 A HA -0.257 4.071 4.320 0.013 0.000 0.217 148 A C 1.995 179.570 177.584 -0.015 0.000 1.191 148 A CA 2.448 54.473 52.037 -0.020 0.000 0.623 148 A CB -1.363 17.639 19.000 0.003 0.000 0.826 148 A HN 0.753 nan 8.150 nan 0.000 0.444 149 N N -1.156 117.516 118.700 -0.047 0.000 2.084 149 N HA -0.182 4.566 4.740 0.013 0.000 0.190 149 N C 2.050 177.544 175.510 -0.028 0.000 1.030 149 N CA 1.254 54.282 53.050 -0.036 0.000 0.849 149 N CB -0.216 38.242 38.487 -0.048 0.000 1.012 149 N HN 0.549 nan 8.380 nan 0.000 0.423 150 R N 1.643 122.120 120.500 -0.038 0.000 2.103 150 R HA -0.129 4.219 4.340 0.013 0.000 0.242 150 R C 1.942 178.234 176.300 -0.013 0.000 1.142 150 R CA 1.475 57.557 56.100 -0.030 0.000 0.960 150 R CB -0.324 29.951 30.300 -0.042 0.000 0.858 150 R HN 0.427 nan 8.270 nan 0.000 0.439 151 I N -2.609 117.960 120.570 -0.002 0.000 3.812 151 I HA 0.340 4.518 4.170 0.013 0.000 0.320 151 I C 0.535 176.669 176.117 0.028 0.000 1.276 151 I CA 0.466 61.777 61.300 0.019 0.000 1.164 151 I CB 0.260 38.284 38.000 0.039 0.000 1.009 151 I HN 0.273 nan 8.210 nan 0.000 0.431 152 G N 2.054 110.866 108.800 0.020 0.000 2.314 152 G HA2 -0.170 3.798 3.960 0.013 0.000 0.292 152 G HA3 -0.170 3.798 3.960 0.013 0.000 0.292 152 G C 0.283 175.215 174.900 0.054 0.000 1.059 152 G CA 0.158 45.274 45.100 0.026 0.000 0.982 152 G HN 0.953 nan 8.290 nan 0.000 0.505 153 A N -0.610 122.250 122.820 0.067 0.000 2.287 153 A HA 0.750 5.078 4.320 0.013 0.000 0.273 153 A C 0.987 178.653 177.584 0.137 0.000 1.091 153 A CA 0.416 52.523 52.037 0.117 0.000 0.817 153 A CB 0.550 19.631 19.000 0.134 0.000 1.069 153 A HN 1.190 nan 8.150 nan 0.000 0.492 154 F N 0.572 120.542 119.950 0.033 0.000 2.325 154 F HA 0.331 4.866 4.527 0.013 0.000 0.299 154 F C 1.054 176.875 175.800 0.035 0.000 1.090 154 F CA 1.576 59.592 58.000 0.026 0.000 1.392 154 F CB 0.074 39.084 39.000 0.016 0.000 1.053 154 F HN 0.800 nan 8.300 nan 0.000 0.521 155 G N -1.760 107.168 108.800 0.214 0.000 2.356 155 G HA2 0.311 4.279 3.960 0.013 0.000 0.294 155 G HA3 0.311 4.279 3.960 0.013 0.000 0.294 155 G C -2.517 172.521 174.900 0.232 0.000 1.423 155 G CA -0.635 44.555 45.100 0.150 0.000 0.806 155 G HN 0.017 nan 8.290 nan 0.000 0.527 156 Y N 0.022 120.353 120.300 0.052 0.000 2.485 156 Y HA 0.880 5.438 4.550 0.012 0.000 0.345 156 Y C -0.516 175.406 175.900 0.036 0.000 0.998 156 Y CA -1.644 56.490 58.100 0.057 0.000 1.059 156 Y CB 2.477 40.973 38.460 0.060 0.000 1.234 156 Y HN 0.718 nan 8.280 nan 0.000 0.461 157 M N 4.130 123.382 119.600 -0.580 0.000 2.325 157 M HA 0.356 4.844 4.480 0.013 0.000 0.285 157 M C -1.913 173.994 176.300 -0.655 0.000 1.119 157 M CA -0.264 54.740 55.300 -0.494 0.000 0.959 157 M CB 2.068 34.517 32.600 -0.253 0.000 1.737 157 M HN 0.727 nan 8.290 nan 0.000 0.486 158 E N 2.456 122.357 120.200 -0.499 0.000 2.212 158 E HA 0.813 5.171 4.350 0.013 0.000 0.270 158 E C -1.112 175.355 176.600 -0.222 0.000 0.956 158 E CA -0.649 55.530 56.400 -0.370 0.000 0.825 158 E CB 1.812 31.370 29.700 -0.235 0.000 1.167 158 E HN 0.911 nan 8.360 nan 0.000 0.400 159 C N -0.484 118.705 119.300 -0.185 0.000 3.295 159 C HA 0.790 5.258 4.460 0.013 0.000 0.341 159 C C -1.058 173.886 174.990 -0.077 0.000 1.418 159 C CA -0.870 58.082 59.018 -0.111 0.000 1.240 159 C CB 1.270 28.948 27.740 -0.104 0.000 1.562 159 C HN 0.620 nan 8.230 nan 0.000 0.457 160 S N -0.082 115.600 115.700 -0.029 0.000 2.776 160 S HA 0.640 5.118 4.470 0.013 0.000 0.284 160 S C 0.518 175.149 174.600 0.052 0.000 1.160 160 S CA 0.383 58.583 58.200 0.000 0.000 1.051 160 S CB 1.219 64.410 63.200 -0.014 0.000 1.037 160 S HN 2.245 nan 8.310 nan 0.000 0.485 161 A N 4.683 127.578 122.820 0.125 0.000 2.067 161 A HA 0.022 4.350 4.320 0.013 0.000 0.219 161 A C 1.931 179.662 177.584 0.244 0.000 1.158 161 A CA 1.662 53.841 52.037 0.236 0.000 0.661 161 A CB -0.408 18.779 19.000 0.311 0.000 0.801 161 A HN 0.804 nan 8.150 nan 0.000 0.452 162 K N -0.094 120.341 120.400 0.058 0.000 1.984 162 K HA -0.119 4.209 4.320 0.013 0.000 0.209 162 K C 2.052 178.542 176.600 -0.184 0.000 1.046 162 K CA 2.097 58.191 56.287 -0.322 0.000 0.934 162 K CB -0.352 31.960 32.500 -0.314 0.000 0.717 162 K HN 0.511 nan 8.250 nan 0.000 0.438 163 T N -2.432 112.070 114.554 -0.087 0.000 3.081 163 T HA 0.181 4.539 4.350 0.013 0.000 0.255 163 T C 0.539 175.228 174.700 -0.018 0.000 1.113 163 T CA 0.576 62.642 62.100 -0.057 0.000 1.082 163 T CB 0.071 68.913 68.868 -0.042 0.000 0.939 163 T HN 0.233 nan 8.240 nan 0.000 0.506 164 K N -0.156 120.251 120.400 0.012 0.000 3.583 164 K HA -0.141 4.187 4.320 0.013 0.000 0.287 164 K C -0.180 176.441 176.600 0.035 0.000 1.269 164 K CA 1.082 57.395 56.287 0.043 0.000 0.998 164 K CB -2.205 30.318 32.500 0.038 0.000 1.284 164 K HN 0.632 nan 8.250 nan 0.000 0.472 165 D N 0.112 120.520 120.400 0.012 0.000 2.472 165 D HA 0.361 5.009 4.640 0.013 0.000 0.248 165 D C 1.454 177.751 176.300 -0.004 0.000 1.174 165 D CA 2.138 56.140 54.000 0.003 0.000 0.883 165 D CB 0.096 40.891 40.800 -0.008 0.000 1.149 165 D HN 0.438 nan 8.370 nan 0.000 0.488 166 G N 2.193 110.992 108.800 -0.002 0.000 2.267 166 G HA2 -0.357 3.611 3.960 0.013 0.000 0.257 166 G HA3 -0.357 3.611 3.960 0.013 0.000 0.257 166 G C 1.353 176.247 174.900 -0.009 0.000 0.998 166 G CA 0.291 45.377 45.100 -0.023 0.000 0.620 166 G HN 0.539 nan 8.290 nan 0.000 0.529 167 V N 1.233 121.170 119.914 0.038 0.000 2.250 167 V HA -0.285 3.843 4.120 0.013 0.000 0.250 167 V C 2.929 179.106 176.094 0.138 0.000 1.060 167 V CA 2.978 65.340 62.300 0.103 0.000 1.030 167 V CB -0.576 31.345 31.823 0.163 0.000 0.643 167 V HN 0.540 nan 8.190 nan 0.000 0.445 168 R N -0.398 120.179 120.500 0.128 0.000 2.083 168 R HA -0.222 4.126 4.340 0.013 0.000 0.237 168 R C 2.354 178.699 176.300 0.077 0.000 1.137 168 R CA 1.970 58.153 56.100 0.138 0.000 0.951 168 R CB -0.397 29.974 30.300 0.119 0.000 0.851 168 R HN 0.535 nan 8.270 nan 0.000 0.434 169 E N -0.014 120.202 120.200 0.026 0.000 2.118 169 E HA -0.142 4.216 4.350 0.013 0.000 0.195 169 E C 2.008 178.565 176.600 -0.072 0.000 0.992 169 E CA 0.967 57.361 56.400 -0.010 0.000 0.804 169 E CB -0.266 29.420 29.700 -0.024 0.000 0.741 169 E HN 0.074 nan 8.360 nan 0.000 0.458 170 V N 0.148 119.973 119.914 -0.148 0.000 2.287 170 V HA -0.265 3.863 4.120 0.013 0.000 0.248 170 V C 1.830 177.645 176.094 -0.465 0.000 1.053 170 V CA 1.900 63.995 62.300 -0.341 0.000 1.027 170 V CB -0.526 30.992 31.823 -0.508 0.000 0.646 170 V HN 0.236 nan 8.190 nan 0.000 0.447 171 F N 0.034 119.807 119.950 -0.295 0.000 2.456 171 F HA 0.006 4.540 4.527 0.012 0.000 0.298 171 F C 2.383 178.091 175.800 -0.154 0.000 1.104 171 F CA 0.903 58.696 58.000 -0.344 0.000 1.435 171 F CB -0.292 38.204 39.000 -0.840 0.000 1.078 171 F HN 0.201 nan 8.300 nan 0.000 0.546 172 E N -0.120 120.105 120.200 0.043 0.000 2.158 172 E HA -0.179 4.179 4.350 0.013 0.000 0.191 172 E C 2.144 178.758 176.600 0.023 0.000 0.982 172 E CA 0.895 57.329 56.400 0.058 0.000 0.823 172 E CB -0.185 29.554 29.700 0.065 0.000 0.766 172 E HN 0.439 nan 8.360 nan 0.000 0.468 173 M N 0.776 120.371 119.600 -0.009 0.000 2.156 173 M HA -0.065 4.423 4.480 0.013 0.000 0.264 173 M C 2.280 178.533 176.300 -0.078 0.000 1.067 173 M CA 1.364 56.675 55.300 0.018 0.000 1.131 173 M CB 0.026 32.651 32.600 0.041 0.000 1.368 173 M HN 0.106 nan 8.290 nan 0.000 0.416 174 A N -0.168 122.569 122.820 -0.138 0.000 1.902 174 A HA -0.139 4.189 4.320 0.013 0.000 0.217 174 A C 2.055 179.552 177.584 -0.146 0.000 1.181 174 A CA 2.268 54.195 52.037 -0.183 0.000 0.623 174 A CB -1.279 17.597 19.000 -0.206 0.000 0.818 174 A HN 0.560 nan 8.150 nan 0.000 0.443 175 T N -0.231 114.291 114.554 -0.053 0.000 2.708 175 T HA -0.146 4.212 4.350 0.013 0.000 0.266 175 T C 2.055 176.721 174.700 -0.055 0.000 1.037 175 T CA 1.502 63.595 62.100 -0.011 0.000 1.146 175 T CB -0.263 68.639 68.868 0.057 0.000 0.865 175 T HN 0.495 nan 8.240 nan 0.000 0.435 176 R N 1.003 121.469 120.500 -0.056 0.000 2.091 176 R HA -0.048 4.300 4.340 0.013 0.000 0.238 176 R C 2.843 179.036 176.300 -0.178 0.000 1.136 176 R CA 1.398 57.472 56.100 -0.043 0.000 0.959 176 R CB -0.587 29.741 30.300 0.047 0.000 0.856 176 R HN 0.386 nan 8.270 nan 0.000 0.437 177 A N 1.325 123.866 122.820 -0.465 0.000 1.908 177 A HA -0.117 4.211 4.320 0.013 0.000 0.218 177 A C 2.293 179.647 177.584 -0.383 0.000 1.181 177 A CA 1.755 53.270 52.037 -0.871 0.000 0.627 177 A CB -0.573 17.689 19.000 -1.230 0.000 0.818 177 A HN 0.411 nan 8.150 nan 0.000 0.445 178 A N -1.803 120.879 122.820 -0.231 0.000 2.209 178 A HA 0.255 4.583 4.320 0.013 0.000 0.212 178 A C 1.595 179.139 177.584 -0.067 0.000 1.158 178 A CA 1.012 52.980 52.037 -0.116 0.000 0.742 178 A CB -0.236 18.727 19.000 -0.062 0.000 0.790 178 A HN 0.376 nan 8.150 nan 0.000 0.472 179 L N -0.742 120.440 121.223 -0.068 0.000 2.640 179 L HA 0.117 4.465 4.340 0.013 0.000 0.230 179 L C 1.991 178.858 176.870 -0.006 0.000 1.123 179 L CA 0.499 55.326 54.840 -0.022 0.000 0.900 179 L CB -0.283 41.773 42.059 -0.004 0.000 1.146 179 L HN 0.295 nan 8.230 nan 0.000 0.484 180 Q N 0.779 120.571 119.800 -0.014 0.000 1.800 180 Q HA 0.007 4.355 4.340 0.013 0.000 0.289 180 Q C 0.763 176.779 176.000 0.026 0.000 1.015 180 Q CA 1.585 57.406 55.803 0.029 0.000 0.890 180 Q CB -0.355 28.411 28.738 0.047 0.000 0.958 180 Q HN 0.395 nan 8.270 nan 0.000 0.416 181 A N 0.000 122.831 122.820 0.019 0.000 2.254 181 A HA 0.000 4.328 4.320 0.013 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 0.022 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486