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 3h4p_1_N DATA FIRST_RESID 13 DATA SEQUENCE ITVFSPEGRL YQVEYAREAV RRGTTAIGIA CKDGVVLAVD RRITSKLVKI DATA SEQUENCE RSIEKIFQID DHVAAATSGL VADARVLIDR ARLEAQIYRL TYGEEISIEM DATA SEQUENCE LAKKICDIKQ AYTQHGGVRP FGVSLLIAGI DKNEARLFET DPSGALIEYK DATA SEQUENCE ATAIGSGRPV VMELLEKEYR DDITLDEGLE LAITALTKAN EDIKPENVDV DATA SEQUENCE CIITVKDAQF KKIPVEEIKK LIEKVKKKLN EE 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.106 176.117 -0.018 0.000 1.063 13 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 13 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 14 T N 1.254 115.801 114.554 -0.012 0.000 3.538 14 T HA 0.498 4.848 4.350 0.000 0.000 0.204 14 T C 0.474 175.186 174.700 0.020 0.000 0.870 14 T CA 1.140 63.241 62.100 0.001 0.000 1.727 14 T CB 0.560 69.430 68.868 0.003 0.000 1.685 14 T HN 0.158 nan 8.240 nan 0.000 0.454 15 V N -1.364 118.574 119.914 0.040 0.000 3.298 15 V HA 0.727 4.847 4.120 0.000 0.000 0.276 15 V C -1.995 174.171 176.094 0.121 0.000 1.699 15 V CA -1.472 60.849 62.300 0.035 0.000 1.039 15 V CB 1.975 33.851 31.823 0.088 0.000 1.243 15 V HN 0.463 nan 8.190 nan 0.000 0.472 16 F N 0.907 120.796 119.950 -0.101 0.000 2.650 16 F HA 0.725 5.252 4.527 0.000 0.000 0.310 16 F C 0.239 175.988 175.800 -0.084 0.000 1.112 16 F CA 0.439 58.409 58.000 -0.050 0.000 0.986 16 F CB 2.109 41.082 39.000 -0.045 0.000 1.285 16 F HN 1.154 nan 8.300 nan 0.000 0.440 17 S N 3.929 119.472 115.700 -0.261 0.000 2.596 17 S HA 0.413 4.883 4.470 0.000 0.000 0.260 17 S C -2.275 172.423 174.600 0.163 0.000 1.336 17 S CA -0.548 57.661 58.200 0.015 0.000 0.993 17 S CB 1.042 64.193 63.200 -0.081 0.000 0.923 17 S HN 0.482 nan 8.310 nan 0.000 0.567 18 P HA 0.283 nan 4.420 nan 0.000 0.261 18 P C -0.962 176.410 177.300 0.120 0.000 1.268 18 P CA 0.200 63.377 63.100 0.127 0.000 0.833 18 P CB -0.007 31.756 31.700 0.106 0.000 1.231 19 E N -1.502 118.772 120.200 0.123 0.000 2.781 19 E HA 0.434 4.784 4.350 0.000 0.000 0.352 19 E C 0.631 177.279 176.600 0.080 0.000 1.075 19 E CA -0.165 56.293 56.400 0.097 0.000 0.863 19 E CB -0.388 29.350 29.700 0.063 0.000 1.410 19 E HN 0.055 nan 8.360 nan 0.000 0.393 20 G N 1.291 110.165 108.800 0.124 0.000 3.400 20 G HA2 -0.344 3.616 3.960 0.000 0.000 0.209 20 G HA3 -0.344 3.616 3.960 0.000 0.000 0.209 20 G C 0.709 175.601 174.900 -0.013 0.000 1.411 20 G CA -0.016 45.135 45.100 0.085 0.000 0.917 20 G HN 0.446 nan 8.290 nan 0.000 0.570 21 R N -0.089 120.365 120.500 -0.077 0.000 3.228 21 R HA 0.752 5.092 4.340 0.000 0.000 0.219 21 R C 0.122 176.208 176.300 -0.358 0.000 1.071 21 R CA 0.382 56.387 56.100 -0.159 0.000 1.103 21 R CB 0.048 30.276 30.300 -0.121 0.000 0.854 21 R HN 0.461 nan 8.270 nan 0.000 0.479 22 L N 0.351 121.399 121.223 -0.291 0.000 2.543 22 L HA 0.194 4.534 4.340 0.000 0.000 0.265 22 L C -0.377 176.444 176.870 -0.082 0.000 0.945 22 L CA -0.761 53.872 54.840 -0.346 0.000 0.869 22 L CB 1.234 43.060 42.059 -0.388 0.000 1.294 22 L HN 0.531 nan 8.230 nan 0.000 0.405 23 Y N 1.806 122.014 120.300 -0.154 0.000 2.062 23 Y HA -0.304 4.246 4.550 0.000 0.000 0.190 23 Y C 2.195 178.197 175.900 0.169 0.000 0.914 23 Y CA 1.863 59.991 58.100 0.047 0.000 0.887 23 Y CB -0.211 38.326 38.460 0.128 0.000 0.893 23 Y HN 0.612 nan 8.280 nan 0.000 0.581 24 Q N -0.021 120.027 119.800 0.414 0.000 2.103 24 Q HA -0.258 4.082 4.340 0.000 0.000 0.213 24 Q C 2.419 178.544 176.000 0.209 0.000 1.008 24 Q CA 2.439 58.439 55.803 0.328 0.000 0.879 24 Q CB -1.685 27.149 28.738 0.160 0.000 0.946 24 Q HN 0.643 nan 8.270 nan 0.000 0.413 25 V N -0.787 119.181 119.914 0.090 0.000 2.231 25 V HA -0.337 3.783 4.120 0.000 0.000 0.250 25 V C 1.941 178.039 176.094 0.008 0.000 1.058 25 V CA 2.623 64.944 62.300 0.035 0.000 1.022 25 V CB -0.807 31.015 31.823 -0.002 0.000 0.640 25 V HN 0.345 nan 8.190 nan 0.000 0.445 26 E N -0.743 119.410 120.200 -0.078 0.000 2.077 26 E HA -0.176 4.174 4.350 0.000 0.000 0.193 26 E C 2.085 178.611 176.600 -0.124 0.000 0.989 26 E CA 1.790 58.102 56.400 -0.146 0.000 0.800 26 E CB -0.369 29.174 29.700 -0.260 0.000 0.746 26 E HN 0.832 nan 8.360 nan 0.000 0.452 27 Y N 0.583 120.849 120.300 -0.056 0.000 2.151 27 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 27 Y C 2.390 178.279 175.900 -0.017 0.000 1.166 27 Y CA 1.211 59.282 58.100 -0.048 0.000 1.163 27 Y CB -0.665 37.761 38.460 -0.056 0.000 0.974 27 Y HN 0.072 nan 8.280 nan 0.000 0.511 28 A N 0.248 123.156 122.820 0.147 0.000 1.933 28 A HA -0.192 4.128 4.320 0.000 0.000 0.218 28 A C 2.283 179.911 177.584 0.073 0.000 1.175 28 A CA 1.427 53.526 52.037 0.102 0.000 0.628 28 A CB -0.536 18.519 19.000 0.092 0.000 0.814 28 A HN 0.424 nan 8.150 nan 0.000 0.444 29 R N -0.086 120.441 120.500 0.045 0.000 2.097 29 R HA -0.183 4.158 4.340 0.000 0.000 0.236 29 R C 2.079 178.396 176.300 0.029 0.000 1.135 29 R CA 1.636 57.753 56.100 0.028 0.000 0.934 29 R CB -0.624 29.673 30.300 -0.004 0.000 0.846 29 R HN 0.614 nan 8.270 nan 0.000 0.431 30 E N 0.712 120.926 120.200 0.023 0.000 2.086 30 E HA -0.303 4.047 4.350 0.000 0.000 0.205 30 E C 2.129 178.750 176.600 0.034 0.000 1.027 30 E CA 1.543 57.958 56.400 0.024 0.000 0.830 30 E CB -0.396 29.325 29.700 0.036 0.000 0.751 30 E HN 0.417 nan 8.360 nan 0.000 0.456 31 A N 1.207 124.056 122.820 0.050 0.000 1.944 31 A HA -0.278 4.042 4.320 0.000 0.000 0.222 31 A C 2.637 180.246 177.584 0.042 0.000 1.237 31 A CA 2.433 54.500 52.037 0.050 0.000 0.668 31 A CB -1.095 17.944 19.000 0.064 0.000 0.830 31 A HN 0.178 nan 8.150 nan 0.000 0.471 32 V N -0.321 119.619 119.914 0.043 0.000 2.244 32 V HA -0.223 3.897 4.120 0.000 0.000 0.244 32 V C 2.571 178.678 176.094 0.022 0.000 1.042 32 V CA 2.160 64.482 62.300 0.036 0.000 1.006 32 V CB -0.693 31.154 31.823 0.040 0.000 0.641 32 V HN 0.665 nan 8.190 nan 0.000 0.446 33 R N -0.523 119.987 120.500 0.017 0.000 2.371 33 R HA -0.174 4.166 4.340 0.000 0.000 0.226 33 R C 2.244 178.548 176.300 0.007 0.000 1.132 33 R CA 1.336 57.440 56.100 0.007 0.000 1.027 33 R CB -0.107 30.194 30.300 0.002 0.000 0.848 33 R HN 0.396 nan 8.270 nan 0.000 0.479 34 R N -0.911 119.597 120.500 0.013 0.000 2.225 34 R HA 0.102 4.442 4.340 0.000 0.000 0.194 34 R C 1.003 177.310 176.300 0.012 0.000 0.957 34 R CA 0.494 56.601 56.100 0.012 0.000 1.042 34 R CB 0.212 30.523 30.300 0.018 0.000 1.004 34 R HN 0.190 nan 8.270 nan 0.000 0.509 35 G N -0.102 108.707 108.800 0.015 0.000 2.527 35 G HA2 -0.065 3.895 3.960 0.000 0.000 0.279 35 G HA3 -0.065 3.895 3.960 0.000 0.000 0.279 35 G C -0.337 174.566 174.900 0.005 0.000 1.374 35 G CA 0.053 45.161 45.100 0.014 0.000 1.053 35 G HN 0.304 nan 8.290 nan 0.000 0.539 36 T N -2.491 112.064 114.554 0.002 0.000 2.884 36 T HA 0.409 4.759 4.350 0.000 0.000 0.298 36 T C 0.685 175.377 174.700 -0.012 0.000 0.998 36 T CA 0.242 62.337 62.100 -0.007 0.000 1.124 36 T CB 1.000 69.860 68.868 -0.013 0.000 0.931 36 T HN 0.687 nan 8.240 nan 0.000 0.531 37 T N 1.631 116.175 114.554 -0.017 0.000 2.748 37 T HA 0.533 4.883 4.350 0.000 0.000 0.304 37 T C -0.144 174.539 174.700 -0.029 0.000 1.041 37 T CA 0.001 62.087 62.100 -0.023 0.000 1.033 37 T CB -0.137 68.715 68.868 -0.026 0.000 0.995 37 T HN 1.421 nan 8.240 nan 0.000 0.536 38 A N 2.690 125.489 122.820 -0.036 0.000 2.577 38 A HA 0.662 4.982 4.320 0.000 0.000 0.297 38 A C -1.232 176.321 177.584 -0.051 0.000 1.060 38 A CA -0.766 51.247 52.037 -0.040 0.000 0.697 38 A CB 1.073 20.052 19.000 -0.036 0.000 1.281 38 A HN 0.819 nan 8.150 nan 0.000 0.402 39 I N 1.147 121.685 120.570 -0.053 0.000 2.569 39 I HA 0.707 4.877 4.170 0.000 0.000 0.296 39 I C 0.504 176.585 176.117 -0.060 0.000 1.028 39 I CA -0.740 60.520 61.300 -0.067 0.000 1.082 39 I CB 2.618 40.580 38.000 -0.063 0.000 1.264 39 I HN 0.841 nan 8.210 nan 0.000 0.429 40 G N 5.969 114.724 108.800 -0.077 0.000 2.638 40 G HA2 0.817 4.777 3.960 0.000 0.000 0.302 40 G HA3 0.817 4.777 3.960 0.000 0.000 0.302 40 G C -1.294 173.560 174.900 -0.077 0.000 1.365 40 G CA -0.380 44.684 45.100 -0.060 0.000 0.987 40 G HN 0.450 nan 8.290 nan 0.000 0.495 41 I N 1.238 121.780 120.570 -0.046 0.000 2.569 41 I HA 0.559 4.729 4.170 0.000 0.000 0.290 41 I C 0.637 176.754 176.117 -0.000 0.000 1.088 41 I CA -0.926 60.354 61.300 -0.032 0.000 1.047 41 I CB 2.216 40.232 38.000 0.026 0.000 1.237 41 I HN 0.661 nan 8.210 nan 0.000 0.421 42 A N 4.111 126.935 122.820 0.006 0.000 2.710 42 A HA 0.867 5.187 4.320 0.000 0.000 0.253 42 A C 0.336 177.984 177.584 0.107 0.000 1.658 42 A CA 0.500 52.555 52.037 0.029 0.000 0.851 42 A CB 0.420 19.418 19.000 -0.003 0.000 1.658 42 A HN 1.190 nan 8.150 nan 0.000 0.585 43 C N -4.149 115.205 119.300 0.089 0.000 3.006 43 C HA 0.529 4.989 4.460 0.000 0.000 0.286 43 C C 0.351 175.363 174.990 0.037 0.000 3.515 43 C CA 0.279 59.345 59.018 0.080 0.000 1.123 43 C CB 0.326 28.094 27.740 0.047 0.000 3.637 43 C HN 0.986 nan 8.230 nan 0.000 0.364 44 K N -0.039 120.370 120.400 0.014 0.000 2.618 44 K HA 0.217 4.537 4.320 0.000 0.000 0.205 44 K C -0.178 176.423 176.600 0.001 0.000 1.445 44 K CA 0.681 56.971 56.287 0.004 0.000 1.034 44 K CB 0.302 32.799 32.500 -0.005 0.000 1.209 44 K HN 0.662 nan 8.250 nan 0.000 0.627 45 D N -0.106 120.295 120.400 0.002 0.000 2.441 45 D HA 0.248 4.888 4.640 0.000 0.000 0.210 45 D C 0.809 177.111 176.300 0.003 0.000 1.102 45 D CA 0.759 54.759 54.000 -0.000 0.000 0.840 45 D CB 1.607 42.404 40.800 -0.005 0.000 0.990 45 D HN 0.377 nan 8.370 nan 0.000 0.505 46 G N -0.468 108.335 108.800 0.005 0.000 2.480 46 G HA2 0.282 4.242 3.960 0.000 0.000 0.109 46 G HA3 0.282 4.242 3.960 0.000 0.000 0.109 46 G C -1.752 173.150 174.900 0.004 0.000 1.172 46 G CA 0.007 45.111 45.100 0.007 0.000 1.091 46 G HN 0.420 nan 8.290 nan 0.000 0.464 47 V N -0.852 119.063 119.914 0.002 0.000 3.036 47 V HA 0.651 4.771 4.120 0.000 0.000 0.288 47 V C -1.517 174.573 176.094 -0.005 0.000 1.407 47 V CA -0.207 62.092 62.300 -0.002 0.000 0.983 47 V CB 1.658 33.473 31.823 -0.013 0.000 1.128 47 V HN 1.449 nan 8.190 nan 0.000 0.439 48 V N 6.338 126.247 119.914 -0.009 0.000 2.971 48 V HA 0.707 4.827 4.120 0.000 0.000 0.309 48 V C -0.986 175.097 176.094 -0.019 0.000 1.130 48 V CA -0.592 61.697 62.300 -0.020 0.000 0.964 48 V CB 1.878 33.682 31.823 -0.032 0.000 1.029 48 V HN 0.815 nan 8.190 nan 0.000 0.427 49 L N 2.255 123.465 121.223 -0.021 0.000 2.279 49 L HA 1.079 5.419 4.340 0.000 0.000 0.262 49 L C -0.037 176.814 176.870 -0.032 0.000 1.019 49 L CA -0.242 54.585 54.840 -0.021 0.000 0.823 49 L CB 2.036 44.094 42.059 -0.002 0.000 1.358 49 L HN 1.017 nan 8.230 nan 0.000 0.432 50 A N 0.349 123.149 122.820 -0.035 0.000 2.581 50 A HA 0.724 5.044 4.320 0.000 0.000 0.294 50 A C -2.066 175.493 177.584 -0.042 0.000 1.035 50 A CA -0.515 51.498 52.037 -0.040 0.000 0.684 50 A CB 0.958 19.935 19.000 -0.038 0.000 1.282 50 A HN 0.441 nan 8.150 nan 0.000 0.417 51 V N 0.580 120.468 119.914 -0.044 0.000 2.971 51 V HA 0.579 4.699 4.120 0.000 0.000 0.309 51 V C -0.929 175.142 176.094 -0.039 0.000 1.130 51 V CA -0.440 61.834 62.300 -0.044 0.000 0.964 51 V CB 2.228 34.017 31.823 -0.056 0.000 1.029 51 V HN 1.009 nan 8.190 nan 0.000 0.427 52 D N 2.446 122.826 120.400 -0.034 0.000 2.638 52 D HA 0.283 4.923 4.640 0.000 0.000 0.245 52 D C 0.540 176.825 176.300 -0.026 0.000 1.176 52 D CA -0.457 53.526 54.000 -0.028 0.000 0.996 52 D CB 0.096 40.881 40.800 -0.024 0.000 1.012 52 D HN 0.454 nan 8.370 nan 0.000 0.515 53 R N 0.867 121.349 120.500 -0.029 0.000 2.705 53 R HA 0.057 4.397 4.340 0.000 0.000 0.264 53 R C 0.782 177.072 176.300 -0.018 0.000 0.988 53 R CA 0.424 56.510 56.100 -0.025 0.000 1.103 53 R CB 0.506 30.790 30.300 -0.027 0.000 0.950 53 R HN 0.274 nan 8.270 nan 0.000 0.427 54 R N 2.094 122.586 120.500 -0.013 0.000 2.700 54 R HA 0.206 4.546 4.340 0.000 0.000 0.399 54 R C -0.394 175.902 176.300 -0.007 0.000 1.115 54 R CA -0.264 55.830 56.100 -0.010 0.000 1.058 54 R CB 0.205 30.500 30.300 -0.008 0.000 1.389 54 R HN 0.545 nan 8.270 nan 0.000 0.582 55 I N 2.076 122.642 120.570 -0.008 0.000 3.197 55 I HA -0.196 3.974 4.170 0.000 0.000 0.293 55 I C 1.674 177.789 176.117 -0.004 0.000 1.227 55 I CA 0.327 61.624 61.300 -0.005 0.000 1.369 55 I CB 0.038 38.034 38.000 -0.006 0.000 1.441 55 I HN 0.339 nan 8.210 nan 0.000 0.539 56 T N 1.616 116.168 114.554 -0.002 0.000 2.634 56 T HA -0.100 4.250 4.350 0.000 0.000 0.243 56 T C 1.107 175.806 174.700 -0.001 0.000 1.121 56 T CA 0.516 62.615 62.100 -0.002 0.000 1.315 56 T CB -0.301 68.567 68.868 -0.001 0.000 0.944 56 T HN 0.545 nan 8.240 nan 0.000 0.402 57 S N 2.086 117.786 115.700 0.000 0.000 2.563 57 S HA 0.082 4.552 4.470 0.000 0.000 0.284 57 S C 0.394 174.994 174.600 0.000 0.000 1.331 57 S CA -0.588 57.612 58.200 0.001 0.000 1.047 57 S CB 0.235 63.436 63.200 0.002 0.000 0.859 57 S HN 0.604 nan 8.310 nan 0.000 0.514 58 K N 3.821 124.221 120.400 0.000 0.000 2.684 58 K HA 0.335 4.655 4.320 0.000 0.000 0.215 58 K C 0.058 176.658 176.600 0.001 0.000 1.073 58 K CA 0.111 56.398 56.287 -0.000 0.000 1.197 58 K CB 0.006 32.506 32.500 -0.001 0.000 0.955 58 K HN 0.354 nan 8.250 nan 0.000 0.473 59 L N 0.413 121.637 121.223 0.002 0.000 2.607 59 L HA 0.161 4.501 4.340 0.000 0.000 0.228 59 L C -0.379 176.493 176.870 0.004 0.000 1.123 59 L CA 0.035 54.877 54.840 0.003 0.000 0.890 59 L CB 0.387 42.448 42.059 0.003 0.000 1.103 59 L HN 0.055 nan 8.230 nan 0.000 0.468 60 V N -1.142 118.774 119.914 0.004 0.000 2.448 60 V HA 0.286 4.406 4.120 0.000 0.000 0.295 60 V C 0.404 176.500 176.094 0.004 0.000 1.025 60 V CA -1.460 60.843 62.300 0.005 0.000 0.859 60 V CB 1.621 33.447 31.823 0.005 0.000 0.988 60 V HN 0.064 nan 8.190 nan 0.000 0.431 61 K N 3.633 124.036 120.400 0.006 0.000 2.319 61 K HA 0.165 4.485 4.320 0.000 0.000 0.277 61 K C 1.009 177.611 176.600 0.005 0.000 1.111 61 K CA -0.048 56.242 56.287 0.006 0.000 1.093 61 K CB 0.102 32.607 32.500 0.008 0.000 0.910 61 K HN 0.711 nan 8.250 nan 0.000 0.452 62 I N 3.711 124.281 120.570 0.001 0.000 2.874 62 I HA -0.291 3.879 4.170 0.000 0.000 0.271 62 I C 1.569 177.685 176.117 -0.002 0.000 1.263 62 I CA 0.682 61.981 61.300 -0.003 0.000 1.443 62 I CB -0.328 37.668 38.000 -0.006 0.000 1.100 62 I HN 0.480 nan 8.210 nan 0.000 0.480 63 R N 0.325 120.828 120.500 0.004 0.000 2.276 63 R HA 0.051 4.391 4.340 0.000 0.000 0.196 63 R C 2.212 178.521 176.300 0.015 0.000 0.961 63 R CA 1.042 57.148 56.100 0.009 0.000 1.024 63 R CB -0.798 29.510 30.300 0.014 0.000 0.940 63 R HN 0.485 nan 8.270 nan 0.000 0.480 64 S N 0.282 115.991 115.700 0.015 0.000 2.470 64 S HA 0.092 4.562 4.470 0.000 0.000 0.222 64 S C 1.226 175.839 174.600 0.022 0.000 1.024 64 S CA -0.316 57.899 58.200 0.025 0.000 0.931 64 S CB -0.171 63.044 63.200 0.024 0.000 0.791 64 S HN 0.296 nan 8.310 nan 0.000 0.513 65 I N 2.753 123.326 120.570 0.005 0.000 2.624 65 I HA 0.142 4.312 4.170 0.000 0.000 0.307 65 I C -0.501 175.593 176.117 -0.038 0.000 1.191 65 I CA -0.010 61.286 61.300 -0.007 0.000 1.708 65 I CB -0.251 37.742 38.000 -0.013 0.000 1.521 65 I HN 0.246 nan 8.210 nan 0.000 0.805 66 E N 5.932 126.111 120.200 -0.036 0.000 2.180 66 E HA 0.081 4.431 4.350 0.000 0.000 0.283 66 E C 0.163 176.571 176.600 -0.320 0.000 1.061 66 E CA -0.253 56.052 56.400 -0.158 0.000 0.861 66 E CB 1.210 30.895 29.700 -0.025 0.000 1.056 66 E HN 0.412 nan 8.360 nan 0.000 0.407 67 K N 2.335 122.503 120.400 -0.386 0.000 2.511 67 K HA 0.187 4.508 4.320 0.000 0.000 0.209 67 K C -0.248 176.111 176.600 -0.402 0.000 1.301 67 K CA 0.164 56.261 56.287 -0.317 0.000 0.967 67 K CB 0.814 33.221 32.500 -0.156 0.000 1.109 67 K HN 0.469 nan 8.250 nan 0.000 0.561 68 I N -0.437 119.849 120.570 -0.473 0.000 2.466 68 I HA 0.514 4.684 4.170 0.000 0.000 0.289 68 I C -1.048 174.810 176.117 -0.432 0.000 1.026 68 I CA -0.799 60.299 61.300 -0.337 0.000 1.078 68 I CB 0.775 38.718 38.000 -0.095 0.000 1.249 68 I HN -0.248 nan 8.210 nan 0.000 0.429 69 F N 3.116 123.079 119.950 0.022 0.000 2.522 69 F HA 0.538 5.065 4.527 0.000 0.000 0.324 69 F C 0.700 176.458 175.800 -0.070 0.000 1.077 69 F CA -0.660 57.329 58.000 -0.019 0.000 0.944 69 F CB 1.632 40.610 39.000 -0.037 0.000 1.175 69 F HN 0.560 nan 8.300 nan 0.000 0.468 70 Q N 1.606 121.436 119.800 0.049 0.000 2.259 70 Q HA 0.374 4.714 4.340 0.000 0.000 0.249 70 Q C -0.148 175.798 176.000 -0.090 0.000 0.914 70 Q CA -0.171 55.510 55.803 -0.203 0.000 0.904 70 Q CB 0.892 29.318 28.738 -0.520 0.000 1.213 70 Q HN 0.608 nan 8.270 nan 0.000 0.428 71 I N 1.164 121.673 120.570 -0.102 0.000 4.471 71 I HA 0.330 4.500 4.170 0.000 0.000 0.326 71 I C -0.083 176.015 176.117 -0.032 0.000 1.300 71 I CA 0.513 61.779 61.300 -0.057 0.000 1.237 71 I CB 0.213 38.188 38.000 -0.043 0.000 1.195 71 I HN 0.614 nan 8.210 nan 0.000 0.427 72 D N -0.396 119.985 120.400 -0.031 0.000 2.804 72 D HA 0.065 4.705 4.640 0.000 0.000 0.309 72 D C -0.474 175.871 176.300 0.076 0.000 1.311 72 D CA -0.254 53.787 54.000 0.069 0.000 0.765 72 D CB 0.754 41.699 40.800 0.241 0.000 1.293 72 D HN -0.227 nan 8.370 nan 0.000 0.434 73 D N -1.039 119.438 120.400 0.128 0.000 2.309 73 D HA -0.123 4.517 4.640 0.000 0.000 0.212 73 D C 1.237 177.662 176.300 0.207 0.000 0.968 73 D CA 1.348 55.409 54.000 0.103 0.000 0.882 73 D CB 0.091 40.922 40.800 0.052 0.000 0.918 73 D HN 0.370 nan 8.370 nan 0.000 0.503 74 H N -2.338 116.741 119.070 0.015 0.000 3.440 74 H HA 0.339 4.895 4.556 0.000 0.000 0.259 74 H C -0.248 175.110 175.328 0.050 0.000 1.120 74 H CA -0.061 56.015 56.048 0.046 0.000 1.191 74 H CB -0.049 29.732 29.762 0.032 0.000 1.537 74 H HN -0.087 nan 8.280 nan 0.000 0.547 75 V N 1.026 120.777 119.914 -0.270 0.000 2.841 75 V HA 0.819 4.939 4.120 0.000 0.000 0.310 75 V C -0.452 175.573 176.094 -0.114 0.000 1.090 75 V CA -0.321 61.810 62.300 -0.282 0.000 0.930 75 V CB 1.599 33.112 31.823 -0.517 0.000 1.014 75 V HN 0.766 nan 8.190 nan 0.000 0.425 76 A N 2.657 125.458 122.820 -0.031 0.000 2.609 76 A HA 1.057 5.377 4.320 0.000 0.000 0.291 76 A C -0.880 176.738 177.584 0.057 0.000 1.096 76 A CA -0.078 51.963 52.037 0.007 0.000 0.684 76 A CB 1.983 20.992 19.000 0.015 0.000 1.282 76 A HN 1.832 nan 8.150 nan 0.000 0.412 77 A N -0.415 122.454 122.820 0.081 0.000 2.527 77 A HA 0.991 5.311 4.320 0.000 0.000 0.293 77 A C -0.327 177.302 177.584 0.075 0.000 1.117 77 A CA -0.085 52.002 52.037 0.083 0.000 0.723 77 A CB 1.414 20.466 19.000 0.085 0.000 1.313 77 A HN 2.539 nan 8.150 nan 0.000 0.411 78 A N 0.387 123.233 122.820 0.042 0.000 2.365 78 A HA 0.804 5.124 4.320 0.000 0.000 0.318 78 A C 0.151 177.740 177.584 0.009 0.000 1.091 78 A CA 0.051 52.080 52.037 -0.014 0.000 0.763 78 A CB 0.725 19.709 19.000 -0.028 0.000 1.248 78 A HN 1.624 nan 8.150 nan 0.000 0.442 79 T N -0.733 113.809 114.554 -0.021 0.000 2.928 79 T HA 0.708 5.058 4.350 0.000 0.000 0.284 79 T C -0.010 174.696 174.700 0.011 0.000 1.008 79 T CA -0.445 61.673 62.100 0.030 0.000 1.057 79 T CB 1.413 70.329 68.868 0.080 0.000 1.018 79 T HN 1.352 nan 8.240 nan 0.000 0.493 80 S N 0.704 116.422 115.700 0.030 0.000 2.652 80 S HA 0.679 5.149 4.470 0.000 0.000 0.273 80 S C -0.173 174.450 174.600 0.038 0.000 1.172 80 S CA 0.331 58.545 58.200 0.023 0.000 1.009 80 S CB 0.310 63.518 63.200 0.013 0.000 1.094 80 S HN 1.889 nan 8.310 nan 0.000 0.471 81 G N 2.909 111.732 108.800 0.038 0.000 2.278 81 G HA2 0.141 4.101 3.960 0.000 0.000 0.265 81 G HA3 0.141 4.101 3.960 0.000 0.000 0.265 81 G C -1.502 173.429 174.900 0.052 0.000 1.329 81 G CA -0.415 44.716 45.100 0.051 0.000 1.017 81 G HN 1.353 nan 8.290 nan 0.000 0.472 82 L N 0.128 121.389 121.223 0.063 0.000 2.349 82 L HA 0.559 4.899 4.340 0.000 0.000 0.275 82 L C 1.636 178.544 176.870 0.063 0.000 1.115 82 L CA -0.443 54.433 54.840 0.060 0.000 0.820 82 L CB 0.364 42.462 42.059 0.066 0.000 1.135 82 L HN 0.455 nan 8.230 nan 0.000 0.445 83 V N 3.072 123.021 119.914 0.059 0.000 3.078 83 V HA -0.186 3.934 4.120 0.000 0.000 0.265 83 V C 2.595 178.724 176.094 0.059 0.000 1.122 83 V CA 1.713 64.055 62.300 0.069 0.000 1.141 83 V CB -0.131 31.734 31.823 0.069 0.000 0.735 83 V HN 1.051 nan 8.190 nan 0.000 0.498 84 A N 0.216 123.068 122.820 0.054 0.000 1.877 84 A HA -0.208 4.112 4.320 0.000 0.000 0.216 84 A C 1.725 179.332 177.584 0.038 0.000 1.186 84 A CA 2.037 54.103 52.037 0.049 0.000 0.620 84 A CB -0.406 18.630 19.000 0.061 0.000 0.822 84 A HN 0.556 nan 8.150 nan 0.000 0.443 85 D N -0.578 119.854 120.400 0.052 0.000 2.325 85 D HA 0.410 5.050 4.640 0.000 0.000 0.225 85 D C 1.468 177.734 176.300 -0.056 0.000 1.096 85 D CA 0.735 54.739 54.000 0.007 0.000 0.844 85 D CB 0.180 41.059 40.800 0.131 0.000 0.925 85 D HN 0.421 nan 8.370 nan 0.000 0.513 86 A N 0.977 123.799 122.820 0.004 0.000 1.849 86 A HA -0.051 4.269 4.320 0.000 0.000 0.214 86 A C 2.119 179.686 177.584 -0.029 0.000 1.269 86 A CA 0.523 52.591 52.037 0.051 0.000 0.605 86 A CB -0.193 18.903 19.000 0.160 0.000 0.937 86 A HN 0.020 nan 8.150 nan 0.000 0.461 87 R N -0.039 120.431 120.500 -0.051 0.000 2.115 87 R HA -0.201 4.139 4.340 0.000 0.000 0.239 87 R C 2.103 178.254 176.300 -0.247 0.000 1.133 87 R CA 2.275 58.235 56.100 -0.233 0.000 0.935 87 R CB -1.206 29.006 30.300 -0.147 0.000 0.853 87 R HN 0.560 nan 8.270 nan 0.000 0.433 88 V N -0.349 119.455 119.914 -0.183 0.000 2.370 88 V HA -0.254 3.866 4.120 0.000 0.000 0.252 88 V C 2.132 178.053 176.094 -0.288 0.000 1.068 88 V CA 1.835 64.014 62.300 -0.202 0.000 1.061 88 V CB -0.776 30.949 31.823 -0.163 0.000 0.656 88 V HN 0.113 nan 8.190 nan 0.000 0.455 89 L N 0.362 121.372 121.223 -0.354 0.000 2.056 89 L HA 0.008 4.348 4.340 0.000 0.000 0.207 89 L C 2.383 179.100 176.870 -0.255 0.000 1.078 89 L CA 2.372 56.989 54.840 -0.372 0.000 0.749 89 L CB -0.786 41.042 42.059 -0.385 0.000 0.901 89 L HN 0.613 nan 8.230 nan 0.000 0.433 90 I N -2.323 118.088 120.570 -0.265 0.000 2.162 90 I HA -0.103 4.067 4.170 0.000 0.000 0.238 90 I C 1.168 177.124 176.117 -0.268 0.000 1.076 90 I CA 1.353 62.480 61.300 -0.287 0.000 1.353 90 I CB -0.918 36.795 38.000 -0.478 0.000 1.063 90 I HN -0.026 nan 8.210 nan 0.000 0.408 91 D N 0.742 120.964 120.400 -0.297 0.000 2.489 91 D HA -0.082 4.558 4.640 0.000 0.000 0.265 91 D C 1.463 177.673 176.300 -0.150 0.000 1.305 91 D CA 0.634 54.511 54.000 -0.206 0.000 0.963 91 D CB -0.197 40.492 40.800 -0.185 0.000 0.984 91 D HN 0.508 nan 8.370 nan 0.000 0.492 92 R N -0.933 119.478 120.500 -0.149 0.000 2.771 92 R HA 0.247 4.587 4.340 0.000 0.000 0.177 92 R C 1.391 177.631 176.300 -0.100 0.000 0.937 92 R CA 0.753 56.783 56.100 -0.117 0.000 1.536 92 R CB -0.346 29.869 30.300 -0.142 0.000 1.696 92 R HN -0.086 nan 8.270 nan 0.000 0.550 93 A N 1.211 123.962 122.820 -0.115 0.000 1.898 93 A HA 0.079 4.399 4.320 0.000 0.000 0.214 93 A C 1.871 179.415 177.584 -0.067 0.000 1.183 93 A CA 1.103 53.089 52.037 -0.084 0.000 0.622 93 A CB -0.401 18.548 19.000 -0.085 0.000 0.824 93 A HN 0.285 nan 8.150 nan 0.000 0.444 94 R N -1.112 119.336 120.500 -0.087 0.000 2.211 94 R HA -0.138 4.202 4.340 0.000 0.000 0.240 94 R C 1.734 178.008 176.300 -0.044 0.000 1.144 94 R CA 1.156 57.213 56.100 -0.071 0.000 0.992 94 R CB -0.403 29.835 30.300 -0.102 0.000 0.869 94 R HN 0.412 nan 8.270 nan 0.000 0.462 95 L N 0.425 121.620 121.223 -0.047 0.000 2.013 95 L HA -0.071 4.269 4.340 0.000 0.000 0.204 95 L C 1.900 178.772 176.870 0.004 0.000 1.081 95 L CA 1.678 56.504 54.840 -0.023 0.000 0.751 95 L CB -0.574 41.465 42.059 -0.033 0.000 0.901 95 L HN -0.068 nan 8.230 nan 0.000 0.440 96 E N -0.872 119.327 120.200 -0.001 0.000 2.501 96 E HA -0.149 4.201 4.350 0.000 0.000 0.203 96 E C 1.724 178.358 176.600 0.056 0.000 1.072 96 E CA 0.844 57.261 56.400 0.030 0.000 0.885 96 E CB 0.004 29.709 29.700 0.009 0.000 0.813 96 E HN 0.487 nan 8.360 nan 0.000 0.556 97 A N -0.608 122.234 122.820 0.037 0.000 2.014 97 A HA 0.023 4.343 4.320 0.000 0.000 0.210 97 A C 1.793 179.437 177.584 0.100 0.000 1.188 97 A CA 0.151 52.217 52.037 0.047 0.000 0.731 97 A CB 0.190 19.200 19.000 0.017 0.000 0.858 97 A HN 0.084 nan 8.150 nan 0.000 0.464 98 Q N -0.356 119.490 119.800 0.077 0.000 2.354 98 Q HA 0.210 4.550 4.340 0.000 0.000 0.203 98 Q C 1.876 177.933 176.000 0.094 0.000 0.933 98 Q CA 0.391 56.241 55.803 0.077 0.000 0.901 98 Q CB -0.066 28.695 28.738 0.038 0.000 1.007 98 Q HN 0.700 nan 8.270 nan 0.000 0.495 99 I N 0.063 120.693 120.570 0.100 0.000 2.113 99 I HA -0.324 3.846 4.170 0.000 0.000 0.238 99 I C 2.283 178.497 176.117 0.162 0.000 1.070 99 I CA 1.361 62.721 61.300 0.099 0.000 1.332 99 I CB -0.326 37.727 38.000 0.089 0.000 1.044 99 I HN 0.155 nan 8.210 nan 0.000 0.402 100 Y N 1.650 122.003 120.300 0.088 0.000 2.114 100 Y HA -0.339 4.211 4.550 0.000 0.000 0.282 100 Y C 2.712 178.724 175.900 0.186 0.000 1.165 100 Y CA 1.824 60.024 58.100 0.166 0.000 1.148 100 Y CB -0.265 38.260 38.460 0.109 0.000 0.972 100 Y HN 0.010 nan 8.280 nan 0.000 0.504 101 R N 0.602 121.342 120.500 0.400 0.000 2.341 101 R HA -0.146 4.194 4.340 0.000 0.000 0.213 101 R C 1.953 178.325 176.300 0.121 0.000 1.082 101 R CA 1.290 57.546 56.100 0.261 0.000 1.017 101 R CB -0.344 30.058 30.300 0.169 0.000 0.860 101 R HN 0.648 nan 8.270 nan 0.000 0.473 102 L N -0.629 120.641 121.223 0.079 0.000 2.470 102 L HA 0.130 4.470 4.340 0.000 0.000 0.219 102 L C 0.939 177.779 176.870 -0.051 0.000 1.071 102 L CA 0.786 55.635 54.840 0.015 0.000 0.850 102 L CB 0.483 42.550 42.059 0.013 0.000 1.040 102 L HN 0.075 nan 8.230 nan 0.000 0.475 103 T N -3.567 110.926 114.554 -0.103 0.000 3.251 103 T HA 0.263 4.613 4.350 0.000 0.000 0.259 103 T C 0.180 174.518 174.700 -0.604 0.000 0.998 103 T CA -0.126 61.794 62.100 -0.301 0.000 0.905 103 T CB -0.041 68.632 68.868 -0.325 0.000 1.067 103 T HN 0.443 nan 8.240 nan 0.000 0.569 104 Y N -0.394 119.791 120.300 -0.192 0.000 3.004 104 Y HA 0.445 4.995 4.550 0.000 0.000 0.236 104 Y C 1.988 177.827 175.900 -0.101 0.000 1.097 104 Y CA 0.073 58.053 58.100 -0.201 0.000 1.351 104 Y CB 0.095 38.314 38.460 -0.403 0.000 1.406 104 Y HN 0.309 nan 8.280 nan 0.000 0.460 105 G N 0.369 109.239 108.800 0.115 0.000 2.424 105 G HA2 -0.203 3.757 3.960 0.000 0.000 0.207 105 G HA3 -0.203 3.757 3.960 0.000 0.000 0.207 105 G C -0.007 174.961 174.900 0.115 0.000 1.061 105 G CA -0.104 45.048 45.100 0.086 0.000 0.657 105 G HN 0.205 nan 8.290 nan 0.000 0.508 106 E N 1.989 122.285 120.200 0.160 0.000 2.452 106 E HA 0.254 4.604 4.350 0.000 0.000 0.261 106 E C -0.014 176.705 176.600 0.199 0.000 0.987 106 E CA 0.096 56.600 56.400 0.173 0.000 0.926 106 E CB 0.443 30.275 29.700 0.220 0.000 0.934 106 E HN 0.508 nan 8.360 nan 0.000 0.452 107 E N 2.646 122.871 120.200 0.040 0.000 2.491 107 E HA -0.067 4.283 4.350 0.000 0.000 0.250 107 E C 0.250 176.879 176.600 0.048 0.000 1.061 107 E CA 0.018 56.366 56.400 -0.087 0.000 0.942 107 E CB 0.202 29.632 29.700 -0.449 0.000 0.957 107 E HN 0.417 nan 8.360 nan 0.000 0.480 108 I N 2.957 123.540 120.570 0.023 0.000 2.906 108 I HA -0.124 4.046 4.170 0.000 0.000 0.301 108 I C 0.485 176.442 176.117 -0.266 0.000 1.221 108 I CA 0.399 61.426 61.300 -0.455 0.000 1.435 108 I CB 0.557 38.206 38.000 -0.585 0.000 1.345 108 I HN 0.358 nan 8.210 nan 0.000 0.558 109 S N 6.026 121.500 115.700 -0.377 0.000 2.558 109 S HA 0.065 4.535 4.470 0.000 0.000 0.293 109 S C 1.179 175.701 174.600 -0.131 0.000 1.292 109 S CA -0.238 57.870 58.200 -0.153 0.000 1.063 109 S CB 0.359 63.482 63.200 -0.129 0.000 0.831 109 S HN 0.589 nan 8.310 nan 0.000 0.499 110 I N 3.712 124.266 120.570 -0.028 0.000 2.353 110 I HA -0.068 4.102 4.170 0.000 0.000 0.248 110 I C 2.431 178.575 176.117 0.045 0.000 1.119 110 I CA 1.067 62.380 61.300 0.022 0.000 1.417 110 I CB -0.391 37.671 38.000 0.103 0.000 1.078 110 I HN 0.744 nan 8.210 nan 0.000 0.421 111 E N 0.897 121.139 120.200 0.070 0.000 2.333 111 E HA -0.209 4.141 4.350 0.000 0.000 0.198 111 E C 2.103 178.575 176.600 -0.213 0.000 1.007 111 E CA 1.047 57.376 56.400 -0.119 0.000 0.845 111 E CB 0.219 29.937 29.700 0.030 0.000 0.766 111 E HN 0.306 nan 8.360 nan 0.000 0.507 112 M N -0.080 119.426 119.600 -0.156 0.000 2.398 112 M HA 0.017 4.497 4.480 0.000 0.000 0.261 112 M C 2.153 178.353 176.300 -0.165 0.000 1.125 112 M CA 0.485 55.689 55.300 -0.161 0.000 1.183 112 M CB -1.214 31.280 32.600 -0.176 0.000 1.322 112 M HN 0.221 nan 8.290 nan 0.000 0.467 113 L N 1.097 122.212 121.223 -0.180 0.000 2.021 113 L HA -0.169 4.171 4.340 0.000 0.000 0.215 113 L C 2.296 179.094 176.870 -0.119 0.000 1.074 113 L CA 2.473 57.230 54.840 -0.138 0.000 0.760 113 L CB -1.171 40.816 42.059 -0.120 0.000 0.889 113 L HN 0.250 nan 8.230 nan 0.000 0.433 114 A N -0.491 122.235 122.820 -0.156 0.000 1.835 114 A HA -0.246 4.074 4.320 0.000 0.000 0.215 114 A C 2.314 179.788 177.584 -0.183 0.000 1.199 114 A CA 1.999 53.923 52.037 -0.189 0.000 0.615 114 A CB -0.757 18.022 19.000 -0.368 0.000 0.838 114 A HN 0.499 nan 8.150 nan 0.000 0.444 115 K N -0.670 119.592 120.400 -0.230 0.000 2.366 115 K HA -0.231 4.089 4.320 0.000 0.000 0.202 115 K C 1.949 178.497 176.600 -0.086 0.000 1.045 115 K CA 1.647 57.841 56.287 -0.155 0.000 0.934 115 K CB -0.079 32.333 32.500 -0.147 0.000 0.746 115 K HN 0.379 nan 8.250 nan 0.000 0.470 116 K N 1.735 122.087 120.400 -0.080 0.000 1.997 116 K HA -0.074 4.246 4.320 0.000 0.000 0.212 116 K C 1.870 178.450 176.600 -0.035 0.000 1.033 116 K CA 1.047 57.309 56.287 -0.043 0.000 0.950 116 K CB -0.453 32.025 32.500 -0.036 0.000 0.751 116 K HN 0.057 nan 8.250 nan 0.000 0.444 117 I N 0.343 120.885 120.570 -0.046 0.000 2.657 117 I HA -0.215 3.955 4.170 0.000 0.000 0.261 117 I C 1.834 177.942 176.117 -0.015 0.000 1.212 117 I CA 1.528 62.802 61.300 -0.043 0.000 1.453 117 I CB -1.727 36.233 38.000 -0.066 0.000 1.092 117 I HN 0.269 nan 8.210 nan 0.000 0.452 118 C N 1.314 120.600 119.300 -0.023 0.000 2.539 118 C HA 0.025 4.485 4.460 0.000 0.000 0.268 118 C C 2.200 177.200 174.990 0.017 0.000 1.395 118 C CA 0.430 59.447 59.018 -0.002 0.000 1.757 118 C CB -1.080 26.638 27.740 -0.037 0.000 1.851 118 C HN 0.523 nan 8.230 nan 0.000 0.545 119 D N 0.680 121.086 120.400 0.009 0.000 2.149 119 D HA 0.028 4.668 4.640 0.000 0.000 0.206 119 D C 1.996 178.327 176.300 0.052 0.000 0.967 119 D CA 0.987 55.004 54.000 0.028 0.000 0.848 119 D CB -0.295 40.516 40.800 0.017 0.000 0.998 119 D HN 0.429 nan 8.370 nan 0.000 0.474 120 I N 1.144 121.736 120.570 0.037 0.000 2.087 120 I HA -0.345 3.825 4.170 0.000 0.000 0.240 120 I C 2.403 178.569 176.117 0.082 0.000 1.054 120 I CA 1.390 62.711 61.300 0.036 0.000 1.311 120 I CB -0.271 37.724 38.000 -0.009 0.000 1.024 120 I HN -0.058 nan 8.210 nan 0.000 0.402 121 K N 0.205 120.687 120.400 0.137 0.000 2.218 121 K HA -0.270 4.050 4.320 0.000 0.000 0.205 121 K C 2.262 178.935 176.600 0.122 0.000 1.046 121 K CA 1.372 57.788 56.287 0.216 0.000 0.933 121 K CB -0.104 32.553 32.500 0.261 0.000 0.728 121 K HN 0.285 nan 8.250 nan 0.000 0.454 122 Q N 0.173 120.040 119.800 0.111 0.000 2.083 122 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 122 Q C 1.805 177.899 176.000 0.156 0.000 0.969 122 Q CA 1.782 57.649 55.803 0.108 0.000 0.838 122 Q CB -0.128 28.661 28.738 0.085 0.000 0.900 122 Q HN 0.349 nan 8.270 nan 0.000 0.436 123 A N -0.606 122.329 122.820 0.192 0.000 2.067 123 A HA -0.112 4.208 4.320 0.000 0.000 0.219 123 A C 1.648 179.459 177.584 0.380 0.000 1.158 123 A CA 0.555 52.776 52.037 0.305 0.000 0.661 123 A CB -0.799 18.311 19.000 0.182 0.000 0.801 123 A HN 0.514 nan 8.150 nan 0.000 0.452 124 Y N -0.273 120.028 120.300 0.002 0.000 2.632 124 Y HA -0.067 4.483 4.550 0.000 0.000 0.301 124 Y C 2.191 178.039 175.900 -0.086 0.000 1.172 124 Y CA 0.797 58.822 58.100 -0.125 0.000 1.328 124 Y CB 0.203 38.385 38.460 -0.463 0.000 1.016 124 Y HN 0.339 nan 8.280 nan 0.000 0.529 125 T N -1.057 113.569 114.554 0.119 0.000 3.046 125 T HA -0.098 4.252 4.350 0.000 0.000 0.242 125 T C 1.369 176.102 174.700 0.055 0.000 1.018 125 T CA 0.723 62.861 62.100 0.063 0.000 1.131 125 T CB 0.107 69.017 68.868 0.071 0.000 0.904 125 T HN 0.434 nan 8.240 nan 0.000 0.459 126 Q N 0.283 120.121 119.800 0.062 0.000 2.188 126 Q HA 0.270 4.610 4.340 0.000 0.000 0.212 126 Q C -0.592 175.281 176.000 -0.212 0.000 0.846 126 Q CA -0.208 55.563 55.803 -0.052 0.000 0.989 126 Q CB -0.047 28.635 28.738 -0.093 0.000 1.114 126 Q HN 0.453 nan 8.270 nan 0.000 0.488 127 H N -0.037 119.021 119.070 -0.020 0.000 2.524 127 H HA 0.496 5.052 4.556 0.000 0.000 0.353 127 H C 0.065 175.350 175.328 -0.073 0.000 1.136 127 H CA -0.335 55.688 56.048 -0.042 0.000 1.193 127 H CB 1.826 31.563 29.762 -0.042 0.000 1.558 127 H HN 0.371 nan 8.280 nan 0.000 0.515 128 G N 1.059 109.891 108.800 0.052 0.000 2.225 128 G HA2 0.325 4.285 3.960 0.000 0.000 0.245 128 G HA3 0.325 4.285 3.960 0.000 0.000 0.245 128 G C 0.733 175.617 174.900 -0.026 0.000 1.249 128 G CA 0.248 45.349 45.100 0.003 0.000 0.919 128 G HN 1.050 nan 8.290 nan 0.000 0.486 129 G N -0.549 108.224 108.800 -0.045 0.000 2.368 129 G HA2 0.184 4.144 3.960 0.000 0.000 0.290 129 G HA3 0.184 4.144 3.960 0.000 0.000 0.290 129 G C -0.132 174.697 174.900 -0.117 0.000 1.098 129 G CA 0.311 45.373 45.100 -0.063 0.000 1.073 129 G HN 2.003 nan 8.290 nan 0.000 0.511 130 V N 0.493 120.317 119.914 -0.150 0.000 2.915 130 V HA 0.638 4.758 4.120 0.000 0.000 0.282 130 V C -0.138 175.821 176.094 -0.224 0.000 1.445 130 V CA -0.479 61.672 62.300 -0.248 0.000 0.953 130 V CB 1.535 33.053 31.823 -0.508 0.000 1.140 130 V HN 1.159 nan 8.190 nan 0.000 0.440 131 R N 5.881 126.284 120.500 -0.162 0.000 2.234 131 R HA 0.670 5.010 4.340 0.000 0.000 0.324 131 R C -2.647 173.576 176.300 -0.127 0.000 1.054 131 R CA -1.483 54.562 56.100 -0.092 0.000 0.912 131 R CB 0.667 30.952 30.300 -0.025 0.000 1.030 131 R HN 0.432 nan 8.270 nan 0.000 0.455 132 P HA -0.123 nan 4.420 nan 0.000 0.270 132 P C -0.808 176.420 177.300 -0.120 0.000 1.216 132 P CA 0.185 63.175 63.100 -0.183 0.000 0.788 132 P CB 0.334 32.004 31.700 -0.050 0.000 0.883 133 F N -0.396 119.650 119.950 0.161 0.000 2.443 133 F HA 0.303 4.830 4.527 0.000 0.000 0.353 133 F C 1.742 177.591 175.800 0.081 0.000 1.101 133 F CA -0.338 57.727 58.000 0.109 0.000 1.226 133 F CB 0.263 39.303 39.000 0.066 0.000 1.140 133 F HN 0.237 nan 8.300 nan 0.000 0.557 134 G N 2.789 111.745 108.800 0.260 0.000 3.343 134 G HA2 0.412 4.372 3.960 0.000 0.000 0.264 134 G HA3 0.412 4.372 3.960 0.000 0.000 0.264 134 G C -0.953 174.031 174.900 0.140 0.000 0.884 134 G CA -0.154 45.043 45.100 0.161 0.000 1.916 134 G HN 0.599 nan 8.290 nan 0.000 0.618 135 V N -0.663 119.340 119.914 0.148 0.000 3.147 135 V HA 0.814 4.934 4.120 0.000 0.000 0.299 135 V C -0.953 175.200 176.094 0.098 0.000 1.302 135 V CA -0.663 61.702 62.300 0.107 0.000 1.015 135 V CB 2.055 33.933 31.823 0.092 0.000 1.086 135 V HN 0.286 nan 8.190 nan 0.000 0.437 136 S N 4.412 120.157 115.700 0.074 0.000 2.607 136 S HA 0.891 5.361 4.470 0.000 0.000 0.303 136 S C -0.877 173.761 174.600 0.064 0.000 1.086 136 S CA -0.684 57.559 58.200 0.071 0.000 0.995 136 S CB 1.625 64.862 63.200 0.062 0.000 1.084 136 S HN 0.765 nan 8.310 nan 0.000 0.507 137 L N 1.482 122.747 121.223 0.070 0.000 2.333 137 L HA 0.637 4.977 4.340 0.000 0.000 0.263 137 L C -1.398 175.521 176.870 0.081 0.000 1.014 137 L CA -0.780 54.102 54.840 0.069 0.000 0.820 137 L CB 1.546 43.644 42.059 0.065 0.000 1.352 137 L HN 0.389 nan 8.230 nan 0.000 0.421 138 L N 3.384 124.650 121.223 0.072 0.000 2.377 138 L HA 0.538 4.878 4.340 0.000 0.000 0.270 138 L C -0.967 175.952 176.870 0.082 0.000 0.991 138 L CA -0.213 54.673 54.840 0.077 0.000 0.851 138 L CB 1.668 43.748 42.059 0.035 0.000 1.218 138 L HN 0.413 nan 8.230 nan 0.000 0.420 139 I N 2.935 123.578 120.570 0.120 0.000 2.354 139 I HA 0.778 4.948 4.170 0.000 0.000 0.292 139 I C 0.094 176.266 176.117 0.092 0.000 0.989 139 I CA -0.308 61.059 61.300 0.112 0.000 1.188 139 I CB 1.839 39.924 38.000 0.143 0.000 1.342 139 I HN 0.605 nan 8.210 nan 0.000 0.457 140 A N 4.230 127.075 122.820 0.042 0.000 2.549 140 A HA 0.986 5.306 4.320 0.000 0.000 0.297 140 A C -0.365 177.212 177.584 -0.013 0.000 1.061 140 A CA -0.195 51.841 52.037 -0.001 0.000 0.690 140 A CB 1.843 20.836 19.000 -0.012 0.000 1.287 140 A HN 0.892 nan 8.150 nan 0.000 0.402 141 G N -0.120 108.656 108.800 -0.041 0.000 2.510 141 G HA2 0.505 4.465 3.960 0.000 0.000 0.277 141 G HA3 0.505 4.465 3.960 0.000 0.000 0.277 141 G C -1.860 173.019 174.900 -0.035 0.000 1.223 141 G CA -0.393 44.672 45.100 -0.058 0.000 0.887 141 G HN 0.691 nan 8.290 nan 0.000 0.485 142 I N 1.916 122.473 120.570 -0.021 0.000 2.437 142 I HA 0.309 4.479 4.170 0.000 0.000 0.279 142 I C -1.149 175.020 176.117 0.087 0.000 1.028 142 I CA -0.773 60.555 61.300 0.047 0.000 1.142 142 I CB 1.008 39.065 38.000 0.094 0.000 1.266 142 I HN 0.391 nan 8.210 nan 0.000 0.461 143 D N 7.626 128.058 120.400 0.053 0.000 2.563 143 D HA 0.123 4.763 4.640 0.000 0.000 0.222 143 D C 0.154 176.491 176.300 0.062 0.000 1.145 143 D CA 0.013 54.054 54.000 0.069 0.000 1.001 143 D CB 0.116 40.948 40.800 0.054 0.000 1.049 143 D HN 0.351 nan 8.370 nan 0.000 0.515 144 K N 2.856 123.301 120.400 0.076 0.000 3.939 144 K HA -0.246 4.074 4.320 0.000 0.000 0.281 144 K C 0.099 176.724 176.600 0.041 0.000 0.981 144 K CA 0.345 56.664 56.287 0.054 0.000 0.833 144 K CB -0.834 31.693 32.500 0.045 0.000 1.501 144 K HN 0.470 nan 8.250 nan 0.000 0.445 145 N N -1.509 117.215 118.700 0.041 0.000 2.924 145 N HA -0.199 4.541 4.740 0.000 0.000 0.210 145 N C 0.054 175.577 175.510 0.023 0.000 0.902 145 N CA 1.996 55.064 53.050 0.030 0.000 1.061 145 N CB -0.562 37.940 38.487 0.024 0.000 0.985 145 N HN 0.697 nan 8.380 nan 0.000 0.600 146 E N 1.228 121.441 120.200 0.023 0.000 2.130 146 E HA 0.628 4.978 4.350 0.000 0.000 0.284 146 E C -0.647 175.954 176.600 0.003 0.000 1.018 146 E CA -0.210 56.196 56.400 0.011 0.000 0.817 146 E CB 0.692 30.399 29.700 0.012 0.000 1.078 146 E HN 0.343 nan 8.360 nan 0.000 0.396 147 A N 5.948 128.763 122.820 -0.007 0.000 2.260 147 A HA 0.583 4.903 4.320 0.000 0.000 0.312 147 A C -0.261 177.287 177.584 -0.060 0.000 1.321 147 A CA -0.544 51.480 52.037 -0.021 0.000 0.928 147 A CB 0.361 19.357 19.000 -0.006 0.000 1.158 147 A HN 0.692 nan 8.150 nan 0.000 0.542 148 R N 0.751 121.186 120.500 -0.108 0.000 2.939 148 R HA 0.798 5.138 4.340 0.000 0.000 0.254 148 R C -1.658 174.463 176.300 -0.298 0.000 1.123 148 R CA -0.900 55.059 56.100 -0.234 0.000 1.020 148 R CB 1.881 31.985 30.300 -0.327 0.000 1.206 148 R HN 0.584 nan 8.270 nan 0.000 0.491 149 L N 0.710 121.644 121.223 -0.481 0.000 2.445 149 L HA 0.604 4.944 4.340 0.000 0.000 0.262 149 L C -1.890 174.655 176.870 -0.542 0.000 0.974 149 L CA -0.336 54.296 54.840 -0.347 0.000 0.822 149 L CB 1.854 43.827 42.059 -0.143 0.000 1.339 149 L HN 0.451 nan 8.230 nan 0.000 0.409 150 F N 1.796 121.779 119.950 0.056 0.000 2.599 150 F HA 0.598 5.125 4.527 0.000 0.000 0.311 150 F C -0.420 175.444 175.800 0.106 0.000 1.076 150 F CA -0.612 57.425 58.000 0.062 0.000 0.937 150 F CB 2.087 41.095 39.000 0.013 0.000 1.282 150 F HN 0.526 nan 8.300 nan 0.000 0.460 151 E N 1.213 121.634 120.200 0.368 0.000 2.191 151 E HA 0.472 4.822 4.350 0.000 0.000 0.263 151 E C -1.007 175.699 176.600 0.177 0.000 0.881 151 E CA -0.595 55.965 56.400 0.267 0.000 0.757 151 E CB 1.660 31.591 29.700 0.385 0.000 1.147 151 E HN 0.735 nan 8.360 nan 0.000 0.414 152 T N 1.116 115.743 114.554 0.122 0.000 2.881 152 T HA 0.451 4.801 4.350 0.000 0.000 0.278 152 T C -0.313 174.437 174.700 0.083 0.000 0.982 152 T CA -0.735 61.414 62.100 0.081 0.000 0.989 152 T CB 1.521 70.425 68.868 0.060 0.000 1.058 152 T HN 0.474 nan 8.240 nan 0.000 0.529 153 D N -0.278 120.165 120.400 0.073 0.000 2.859 153 D HA 0.382 5.022 4.640 0.000 0.000 0.223 153 D C -2.650 173.700 176.300 0.083 0.000 1.218 153 D CA -2.391 51.652 54.000 0.073 0.000 0.850 153 D CB 1.860 42.695 40.800 0.059 0.000 1.656 153 D HN 0.170 nan 8.370 nan 0.000 0.484 154 P HA 0.042 nan 4.420 nan 0.000 0.280 154 P C -0.752 176.596 177.300 0.079 0.000 1.359 154 P CA 0.831 63.996 63.100 0.107 0.000 0.744 154 P CB -0.324 31.434 31.700 0.096 0.000 1.236 155 S N -2.190 113.551 115.700 0.068 0.000 2.828 155 S HA 0.484 4.955 4.470 0.000 0.000 0.149 155 S C -0.025 174.604 174.600 0.049 0.000 0.924 155 S CA -0.284 57.951 58.200 0.059 0.000 1.044 155 S CB -0.629 62.598 63.200 0.045 0.000 1.595 155 S HN 0.390 nan 8.310 nan 0.000 0.454 156 G N 0.627 109.456 108.800 0.049 0.000 2.750 156 G HA2 0.419 4.379 3.960 0.000 0.000 0.686 156 G HA3 0.419 4.379 3.960 0.000 0.000 0.686 156 G C -0.114 174.798 174.900 0.020 0.000 1.395 156 G CA -0.505 44.612 45.100 0.028 0.000 0.918 156 G HN 2.341 nan 8.290 nan 0.000 0.594 157 A N 1.248 124.068 122.820 -0.001 0.000 2.664 157 A HA 0.570 4.890 4.320 0.000 0.000 0.300 157 A C 0.044 177.604 177.584 -0.039 0.000 1.210 157 A CA -0.139 51.897 52.037 -0.001 0.000 0.863 157 A CB 0.242 19.262 19.000 0.033 0.000 1.464 157 A HN 1.470 nan 8.150 nan 0.000 0.438 158 L N 3.207 124.404 121.223 -0.043 0.000 2.919 158 L HA 0.243 4.583 4.340 0.000 0.000 0.242 158 L C -0.050 176.800 176.870 -0.033 0.000 1.366 158 L CA 0.350 55.153 54.840 -0.061 0.000 1.212 158 L CB -0.671 41.359 42.059 -0.048 0.000 1.604 158 L HN 0.685 nan 8.230 nan 0.000 0.433 159 I N -1.779 118.785 120.570 -0.011 0.000 2.371 159 I HA 0.327 4.497 4.170 0.000 0.000 0.282 159 I C -0.053 176.065 176.117 0.001 0.000 1.031 159 I CA -0.415 60.815 61.300 -0.117 0.000 1.180 159 I CB 1.069 38.934 38.000 -0.225 0.000 1.336 159 I HN 0.177 nan 8.210 nan 0.000 0.467 160 E N 6.670 126.882 120.200 0.020 0.000 2.028 160 E HA 0.303 4.653 4.350 0.000 0.000 0.266 160 E C -1.367 175.102 176.600 -0.218 0.000 0.962 160 E CA -0.582 55.804 56.400 -0.023 0.000 0.784 160 E CB 0.727 30.475 29.700 0.081 0.000 1.114 160 E HN 0.583 nan 8.360 nan 0.000 0.414 161 Y N 2.641 122.869 120.300 -0.121 0.000 2.316 161 Y HA 0.145 4.695 4.550 0.000 0.000 0.324 161 Y C 1.321 177.109 175.900 -0.187 0.000 1.267 161 Y CA -0.533 57.486 58.100 -0.135 0.000 1.311 161 Y CB 0.970 39.352 38.460 -0.130 0.000 1.267 161 Y HN 0.411 nan 8.280 nan 0.000 0.516 162 K N 1.063 121.449 120.400 -0.024 0.000 2.426 162 K HA 0.450 4.770 4.320 0.000 0.000 0.193 162 K C -1.051 175.365 176.600 -0.308 0.000 1.028 162 K CA 0.517 56.729 56.287 -0.125 0.000 1.047 162 K CB 0.326 32.774 32.500 -0.086 0.000 0.821 162 K HN 0.657 nan 8.250 nan 0.000 0.513 163 A N -1.360 121.294 122.820 -0.277 0.000 2.436 163 A HA 0.412 4.732 4.320 0.000 0.000 0.295 163 A C -0.565 176.793 177.584 -0.376 0.000 0.971 163 A CA -0.476 51.370 52.037 -0.319 0.000 0.803 163 A CB 0.216 18.937 19.000 -0.464 0.000 1.045 163 A HN -0.012 nan 8.150 nan 0.000 0.363 164 T N -0.342 113.976 114.554 -0.393 0.000 2.648 164 T HA 1.009 5.359 4.350 0.000 0.000 0.304 164 T C -1.065 173.437 174.700 -0.330 0.000 1.312 164 T CA 0.607 62.370 62.100 -0.562 0.000 1.023 164 T CB 1.427 69.515 68.868 -1.300 0.000 1.612 164 T HN 2.582 nan 8.240 nan 0.000 0.487 165 A N 0.749 123.390 122.820 -0.299 0.000 2.609 165 A HA 0.883 5.203 4.320 0.000 0.000 0.291 165 A C -1.482 176.027 177.584 -0.124 0.000 1.096 165 A CA -0.716 51.221 52.037 -0.165 0.000 0.684 165 A CB 1.098 20.023 19.000 -0.124 0.000 1.282 165 A HN 1.198 nan 8.150 nan 0.000 0.412 166 I N -2.275 118.251 120.570 -0.073 0.000 3.102 166 I HA 0.924 5.094 4.170 0.000 0.000 0.310 166 I C 0.315 176.415 176.117 -0.028 0.000 1.246 166 I CA -0.316 60.959 61.300 -0.042 0.000 0.979 166 I CB 1.834 39.824 38.000 -0.017 0.000 1.267 166 I HN 2.127 nan 8.210 nan 0.000 0.451 167 G N 2.165 110.955 108.800 -0.016 0.000 2.501 167 G HA2 -0.227 3.733 3.960 0.000 0.000 0.213 167 G HA3 -0.227 3.733 3.960 0.000 0.000 0.213 167 G C 0.359 175.253 174.900 -0.011 0.000 1.158 167 G CA 0.711 45.806 45.100 -0.009 0.000 1.079 167 G HN 1.328 nan 8.290 nan 0.000 0.586 168 S N 0.122 115.816 115.700 -0.010 0.000 2.548 168 S HA 0.048 4.518 4.470 0.000 0.000 0.252 168 S C 2.093 176.685 174.600 -0.014 0.000 1.076 168 S CA 2.892 61.085 58.200 -0.010 0.000 1.395 168 S CB -1.199 61.994 63.200 -0.012 0.000 1.230 168 S HN 2.348 nan 8.310 nan 0.000 0.418 169 G N 1.186 109.975 108.800 -0.019 0.000 3.455 169 G HA2 0.243 4.203 3.960 0.000 0.000 0.250 169 G HA3 0.243 4.203 3.960 0.000 0.000 0.250 169 G C 0.933 175.816 174.900 -0.029 0.000 1.071 169 G CA -0.409 44.679 45.100 -0.021 0.000 1.812 169 G HN 0.504 nan 8.290 nan 0.000 0.643 170 R N 0.779 121.262 120.500 -0.029 0.000 2.132 170 R HA -0.155 4.185 4.340 0.000 0.000 0.233 170 R C -0.360 175.916 176.300 -0.039 0.000 1.125 170 R CA 2.027 58.105 56.100 -0.038 0.000 0.914 170 R CB -1.120 29.162 30.300 -0.030 0.000 0.845 170 R HN 0.284 nan 8.270 nan 0.000 0.431 171 P HA -0.069 nan 4.420 nan 0.000 0.222 171 P C 1.453 178.738 177.300 -0.024 0.000 1.147 171 P CA 0.821 63.907 63.100 -0.025 0.000 0.790 171 P CB -0.005 31.684 31.700 -0.017 0.000 0.780 172 V N 0.081 119.980 119.914 -0.024 0.000 2.233 172 V HA -0.213 3.907 4.120 0.000 0.000 0.247 172 V C 2.482 178.560 176.094 -0.025 0.000 1.050 172 V CA 2.541 64.828 62.300 -0.022 0.000 1.010 172 V CB -1.266 30.545 31.823 -0.021 0.000 0.637 172 V HN 0.084 nan 8.190 nan 0.000 0.444 173 V N -3.315 116.578 119.914 -0.034 0.000 2.949 173 V HA 0.073 4.193 4.120 0.000 0.000 0.245 173 V C 2.100 178.160 176.094 -0.056 0.000 1.086 173 V CA 1.333 63.609 62.300 -0.040 0.000 1.097 173 V CB -0.361 31.435 31.823 -0.044 0.000 0.762 173 V HN 0.432 nan 8.190 nan 0.000 0.470 174 M N 0.466 120.024 119.600 -0.070 0.000 2.623 174 M HA -0.080 4.400 4.480 0.000 0.000 0.258 174 M C 1.452 177.715 176.300 -0.061 0.000 1.067 174 M CA 1.732 56.976 55.300 -0.092 0.000 1.068 174 M CB -0.098 32.445 32.600 -0.095 0.000 1.409 174 M HN 0.540 nan 8.290 nan 0.000 0.504 175 E N -1.498 118.678 120.200 -0.039 0.000 2.676 175 E HA 0.015 4.365 4.350 0.000 0.000 0.225 175 E C 0.966 177.558 176.600 -0.015 0.000 0.944 175 E CA -0.151 56.236 56.400 -0.022 0.000 1.156 175 E CB 0.521 30.212 29.700 -0.015 0.000 1.117 175 E HN 0.334 nan 8.360 nan 0.000 0.523 176 L N 0.453 121.665 121.223 -0.019 0.000 2.116 176 L HA 0.033 4.373 4.340 0.000 0.000 0.200 176 L C 1.684 178.553 176.870 -0.002 0.000 1.084 176 L CA 1.390 56.224 54.840 -0.010 0.000 0.766 176 L CB -0.402 41.649 42.059 -0.013 0.000 0.930 176 L HN 0.037 nan 8.230 nan 0.000 0.453 177 L N 0.626 121.841 121.223 -0.014 0.000 2.103 177 L HA -0.278 4.062 4.340 0.000 0.000 0.215 177 L C 2.507 179.387 176.870 0.017 0.000 1.080 177 L CA 1.976 56.814 54.840 -0.004 0.000 0.764 177 L CB -1.214 40.805 42.059 -0.068 0.000 0.890 177 L HN 0.476 nan 8.230 nan 0.000 0.435 178 E N -0.571 119.628 120.200 -0.000 0.000 2.401 178 E HA -0.241 4.109 4.350 0.000 0.000 0.204 178 E C 1.632 178.253 176.600 0.035 0.000 1.036 178 E CA 1.466 57.874 56.400 0.012 0.000 0.856 178 E CB 0.104 29.807 29.700 0.005 0.000 0.770 178 E HN 0.565 nan 8.360 nan 0.000 0.527 179 K N -1.105 119.322 120.400 0.045 0.000 2.524 179 K HA 0.049 4.369 4.320 0.000 0.000 0.210 179 K C 1.482 178.121 176.600 0.064 0.000 1.340 179 K CA 0.375 56.690 56.287 0.047 0.000 0.880 179 K CB -0.120 32.396 32.500 0.028 0.000 1.616 179 K HN -0.017 nan 8.250 nan 0.000 0.457 180 E N 1.772 122.008 120.200 0.060 0.000 2.511 180 E HA -0.096 4.255 4.350 0.000 0.000 0.196 180 E C 0.076 176.715 176.600 0.064 0.000 1.066 180 E CA 0.094 56.522 56.400 0.046 0.000 0.871 180 E CB -0.564 29.152 29.700 0.027 0.000 0.863 180 E HN 0.284 nan 8.360 nan 0.000 0.520 181 Y N 2.276 122.571 120.300 -0.009 0.000 2.385 181 Y HA 0.230 4.780 4.550 0.000 0.000 0.346 181 Y C 0.074 175.971 175.900 -0.005 0.000 1.270 181 Y CA 0.071 58.165 58.100 -0.009 0.000 1.472 181 Y CB 0.591 39.046 38.460 -0.008 0.000 1.354 181 Y HN -0.168 nan 8.280 nan 0.000 0.611 182 R N 2.770 122.661 120.500 -1.015 0.000 2.584 182 R HA 0.157 4.497 4.340 0.000 0.000 0.276 182 R C -1.141 174.712 176.300 -0.744 0.000 1.046 182 R CA -0.855 54.887 56.100 -0.596 0.000 0.906 182 R CB 1.228 31.332 30.300 -0.327 0.000 1.215 182 R HN 0.565 nan 8.270 nan 0.000 0.449 183 D N 1.244 121.489 120.400 -0.260 0.000 2.403 183 D HA -0.083 4.558 4.640 0.000 0.000 0.260 183 D C 0.445 176.673 176.300 -0.119 0.000 1.243 183 D CA 1.171 55.115 54.000 -0.094 0.000 0.918 183 D CB 0.143 40.954 40.800 0.018 0.000 0.939 183 D HN 0.539 nan 8.370 nan 0.000 0.507 184 D N -0.725 119.551 120.400 -0.207 0.000 2.434 184 D HA -0.057 4.584 4.640 0.000 0.000 0.288 184 D C 0.674 176.884 176.300 -0.150 0.000 1.083 184 D CA -0.353 53.565 54.000 -0.137 0.000 0.903 184 D CB 0.106 40.838 40.800 -0.114 0.000 1.476 184 D HN 0.136 nan 8.370 nan 0.000 0.502 185 I N 1.948 122.372 120.570 -0.243 0.000 3.075 185 I HA 0.107 4.277 4.170 0.000 0.000 0.320 185 I C 0.652 176.712 176.117 -0.095 0.000 1.211 185 I CA 0.322 61.512 61.300 -0.185 0.000 1.463 185 I CB -0.150 37.696 38.000 -0.256 0.000 1.308 185 I HN 0.152 nan 8.210 nan 0.000 0.553 186 T N 3.661 118.179 114.554 -0.061 0.000 2.867 186 T HA 0.442 4.792 4.350 0.000 0.000 0.286 186 T C 1.098 175.786 174.700 -0.020 0.000 1.022 186 T CA -0.556 61.523 62.100 -0.034 0.000 0.933 186 T CB 0.733 69.582 68.868 -0.031 0.000 1.280 186 T HN 0.671 nan 8.240 nan 0.000 0.566 187 L N -0.040 121.175 121.223 -0.015 0.000 1.988 187 L HA -0.033 4.307 4.340 0.000 0.000 0.207 187 L C 2.333 179.194 176.870 -0.015 0.000 1.071 187 L CA 1.683 56.516 54.840 -0.012 0.000 0.744 187 L CB -0.523 41.527 42.059 -0.014 0.000 0.893 187 L HN 0.729 nan 8.230 nan 0.000 0.433 188 D N -0.571 119.818 120.400 -0.018 0.000 2.371 188 D HA -0.137 4.503 4.640 0.000 0.000 0.234 188 D C 1.636 177.924 176.300 -0.019 0.000 1.049 188 D CA 0.609 54.598 54.000 -0.019 0.000 0.907 188 D CB 0.375 41.163 40.800 -0.019 0.000 0.891 188 D HN 0.456 nan 8.370 nan 0.000 0.531 189 E N -0.284 119.903 120.200 -0.021 0.000 2.251 189 E HA 0.028 4.378 4.350 0.000 0.000 0.194 189 E C 1.985 178.575 176.600 -0.016 0.000 0.964 189 E CA 0.150 56.534 56.400 -0.026 0.000 0.868 189 E CB 0.307 29.982 29.700 -0.041 0.000 0.828 189 E HN 0.151 nan 8.360 nan 0.000 0.481 190 G N 1.073 109.869 108.800 -0.005 0.000 2.683 190 G HA2 -0.117 3.843 3.960 0.000 0.000 0.213 190 G HA3 -0.117 3.843 3.960 0.000 0.000 0.213 190 G C 1.326 176.228 174.900 0.004 0.000 1.142 190 G CA 0.201 45.310 45.100 0.016 0.000 0.793 190 G HN 0.217 nan 8.290 nan 0.000 0.534 191 L N 1.092 122.311 121.223 -0.008 0.000 2.059 191 L HA -0.307 4.033 4.340 0.000 0.000 0.242 191 L C 2.635 179.498 176.870 -0.012 0.000 1.107 191 L CA 2.839 57.671 54.840 -0.014 0.000 0.836 191 L CB -0.628 41.420 42.059 -0.017 0.000 0.933 191 L HN 0.391 nan 8.230 nan 0.000 0.446 192 E N -0.957 119.236 120.200 -0.010 0.000 2.204 192 E HA -0.212 4.139 4.350 0.000 0.000 0.194 192 E C 2.125 178.722 176.600 -0.004 0.000 0.989 192 E CA 0.956 57.351 56.400 -0.009 0.000 0.824 192 E CB -0.217 29.477 29.700 -0.009 0.000 0.756 192 E HN 0.331 nan 8.360 nan 0.000 0.477 193 L N 1.370 122.595 121.223 0.004 0.000 1.965 193 L HA -0.316 4.024 4.340 0.000 0.000 0.226 193 L C 2.430 179.303 176.870 0.004 0.000 1.083 193 L CA 2.360 57.209 54.840 0.016 0.000 0.790 193 L CB -1.253 40.832 42.059 0.043 0.000 0.898 193 L HN 0.125 nan 8.230 nan 0.000 0.439 194 A N -0.590 122.229 122.820 -0.002 0.000 1.865 194 A HA -0.220 4.100 4.320 0.000 0.000 0.217 194 A C 2.266 179.839 177.584 -0.018 0.000 1.191 194 A CA 2.216 54.243 52.037 -0.015 0.000 0.623 194 A CB -0.943 18.044 19.000 -0.021 0.000 0.826 194 A HN 0.463 nan 8.150 nan 0.000 0.444 195 I N -0.756 119.804 120.570 -0.017 0.000 2.091 195 I HA -0.300 3.870 4.170 0.000 0.000 0.239 195 I C 2.630 178.737 176.117 -0.016 0.000 1.061 195 I CA 2.004 63.294 61.300 -0.018 0.000 1.317 195 I CB -1.263 36.727 38.000 -0.017 0.000 1.031 195 I HN 0.246 nan 8.210 nan 0.000 0.401 196 T N 0.710 115.256 114.554 -0.012 0.000 2.684 196 T HA -0.209 4.141 4.350 0.000 0.000 0.267 196 T C 2.059 176.752 174.700 -0.012 0.000 1.036 196 T CA 1.739 63.832 62.100 -0.011 0.000 1.148 196 T CB -0.414 68.450 68.868 -0.007 0.000 0.863 196 T HN 0.521 nan 8.240 nan 0.000 0.436 197 A N 1.310 124.122 122.820 -0.012 0.000 1.841 197 A HA -0.083 4.237 4.320 0.000 0.000 0.216 197 A C 2.300 179.872 177.584 -0.020 0.000 1.199 197 A CA 1.826 53.853 52.037 -0.017 0.000 0.621 197 A CB -1.208 17.779 19.000 -0.021 0.000 0.835 197 A HN 0.506 nan 8.150 nan 0.000 0.445 198 L N -0.394 120.815 121.223 -0.023 0.000 2.089 198 L HA -0.244 4.096 4.340 0.000 0.000 0.213 198 L C 2.530 179.388 176.870 -0.020 0.000 1.079 198 L CA 2.358 57.184 54.840 -0.024 0.000 0.758 198 L CB -0.463 41.581 42.059 -0.025 0.000 0.891 198 L HN 0.479 nan 8.230 nan 0.000 0.433 199 T N -0.890 113.654 114.554 -0.017 0.000 2.821 199 T HA -0.233 4.117 4.350 0.000 0.000 0.267 199 T C 1.807 176.499 174.700 -0.013 0.000 1.046 199 T CA 1.492 63.584 62.100 -0.015 0.000 1.139 199 T CB -0.123 68.737 68.868 -0.013 0.000 0.871 199 T HN 0.321 nan 8.240 nan 0.000 0.454 200 K N 1.030 121.421 120.400 -0.014 0.000 2.020 200 K HA -0.143 4.177 4.320 0.000 0.000 0.212 200 K C 2.501 179.093 176.600 -0.013 0.000 1.050 200 K CA 1.556 57.836 56.287 -0.013 0.000 0.929 200 K CB -0.330 32.162 32.500 -0.013 0.000 0.714 200 K HN 0.308 nan 8.250 nan 0.000 0.443 201 A N 0.836 123.646 122.820 -0.016 0.000 1.929 201 A HA -0.098 4.222 4.320 0.000 0.000 0.216 201 A C 1.137 178.713 177.584 -0.014 0.000 1.176 201 A CA 1.055 53.083 52.037 -0.016 0.000 0.628 201 A CB -0.194 18.795 19.000 -0.019 0.000 0.816 201 A HN 0.328 nan 8.150 nan 0.000 0.444 202 N N 1.018 119.709 118.700 -0.014 0.000 2.817 202 N HA 0.212 4.952 4.740 0.000 0.000 0.234 202 N C -1.049 174.454 175.510 -0.011 0.000 1.066 202 N CA -0.290 52.753 53.050 -0.012 0.000 0.926 202 N CB 0.129 38.608 38.487 -0.014 0.000 1.176 202 N HN 0.234 nan 8.380 nan 0.000 0.506 203 E N 1.801 121.995 120.200 -0.010 0.000 2.606 203 E HA -0.010 4.340 4.350 0.000 0.000 0.248 203 E C -0.891 175.704 176.600 -0.008 0.000 1.005 203 E CA 0.751 57.146 56.400 -0.009 0.000 0.946 203 E CB 0.010 29.705 29.700 -0.007 0.000 0.928 203 E HN 0.371 nan 8.360 nan 0.000 0.494 204 D N 2.645 123.040 120.400 -0.009 0.000 3.975 204 D HA -0.151 4.489 4.640 0.000 0.000 0.251 204 D C -1.223 175.072 176.300 -0.009 0.000 1.046 204 D CA 0.672 54.667 54.000 -0.008 0.000 1.135 204 D CB -1.278 39.518 40.800 -0.007 0.000 0.911 204 D HN 0.350 nan 8.370 nan 0.000 0.415 205 I N -0.140 120.424 120.570 -0.010 0.000 2.406 205 I HA 0.307 4.477 4.170 0.000 0.000 0.290 205 I C 0.923 177.033 176.117 -0.011 0.000 0.999 205 I CA -1.021 60.273 61.300 -0.012 0.000 1.124 205 I CB 1.631 39.623 38.000 -0.014 0.000 1.289 205 I HN -0.160 nan 8.210 nan 0.000 0.441 206 K N 5.545 125.938 120.400 -0.011 0.000 2.440 206 K HA 0.122 4.442 4.320 0.000 0.000 0.270 206 K C -2.184 174.408 176.600 -0.013 0.000 0.980 206 K CA -1.015 55.266 56.287 -0.011 0.000 0.953 206 K CB 0.258 32.752 32.500 -0.010 0.000 0.925 206 K HN 0.331 nan 8.250 nan 0.000 0.497 207 P HA 0.119 nan 4.420 nan 0.000 0.219 207 P C -1.210 176.081 177.300 -0.014 0.000 1.847 207 P CA -0.039 63.052 63.100 -0.014 0.000 1.059 207 P CB 0.314 32.006 31.700 -0.013 0.000 1.900 208 E N -1.038 119.153 120.200 -0.016 0.000 1.442 208 E HA -0.104 4.246 4.350 0.000 0.000 0.199 208 E C 0.788 177.378 176.600 -0.017 0.000 0.721 208 E CA 0.039 56.429 56.400 -0.017 0.000 0.973 208 E CB -2.423 27.270 29.700 -0.013 0.000 4.295 208 E HN -0.016 nan 8.360 nan 0.000 0.545 209 N N 1.150 119.840 118.700 -0.017 0.000 2.573 209 N HA 0.026 4.766 4.740 0.000 0.000 0.187 209 N C 0.235 175.731 175.510 -0.023 0.000 1.107 209 N CA 1.100 54.139 53.050 -0.017 0.000 0.918 209 N CB 0.438 38.916 38.487 -0.015 0.000 0.966 209 N HN 0.398 nan 8.380 nan 0.000 0.448 210 V N -3.153 116.746 119.914 -0.025 0.000 3.019 210 V HA 0.617 4.737 4.120 0.000 0.000 0.317 210 V C -0.623 175.451 176.094 -0.034 0.000 1.094 210 V CA -1.143 61.139 62.300 -0.030 0.000 1.000 210 V CB 2.047 33.853 31.823 -0.029 0.000 1.060 210 V HN -0.212 nan 8.190 nan 0.000 0.443 211 D N 0.315 120.691 120.400 -0.040 0.000 2.787 211 D HA 0.701 5.342 4.640 0.000 0.000 0.246 211 D C -1.154 175.118 176.300 -0.048 0.000 1.150 211 D CA -0.098 53.876 54.000 -0.044 0.000 0.864 211 D CB 2.182 42.951 40.800 -0.052 0.000 1.481 211 D HN 0.682 nan 8.370 nan 0.000 0.509 212 V N 1.788 121.670 119.914 -0.054 0.000 2.540 212 V HA 0.631 4.751 4.120 0.000 0.000 0.302 212 V C -0.454 175.575 176.094 -0.108 0.000 1.035 212 V CA -0.788 61.471 62.300 -0.069 0.000 0.873 212 V CB 1.587 33.369 31.823 -0.068 0.000 0.992 212 V HN 0.705 nan 8.190 nan 0.000 0.428 213 C N 5.986 125.212 119.300 -0.124 0.000 2.505 213 C HA 0.677 5.137 4.460 0.000 0.000 0.342 213 C C -0.454 174.403 174.990 -0.222 0.000 1.121 213 C CA -0.481 58.387 59.018 -0.249 0.000 1.306 213 C CB 0.774 28.404 27.740 -0.184 0.000 1.897 213 C HN 0.755 nan 8.230 nan 0.000 0.446 214 I N 4.233 124.629 120.570 -0.289 0.000 2.339 214 I HA 0.457 4.627 4.170 0.000 0.000 0.290 214 I C 0.008 176.038 176.117 -0.145 0.000 0.994 214 I CA -0.131 61.069 61.300 -0.166 0.000 1.191 214 I CB 0.761 38.684 38.000 -0.128 0.000 1.343 214 I HN 0.478 nan 8.210 nan 0.000 0.458 215 I N 6.227 126.773 120.570 -0.040 0.000 2.388 215 I HA 0.201 4.371 4.170 0.000 0.000 0.281 215 I C 0.196 176.324 176.117 0.018 0.000 1.046 215 I CA -0.524 60.793 61.300 0.029 0.000 1.187 215 I CB 0.820 38.873 38.000 0.090 0.000 1.351 215 I HN 0.616 nan 8.210 nan 0.000 0.472 216 T N 1.794 116.355 114.554 0.012 0.000 2.919 216 T HA 0.073 4.423 4.350 0.000 0.000 0.302 216 T C 1.018 175.735 174.700 0.028 0.000 1.031 216 T CA -0.579 61.528 62.100 0.012 0.000 1.127 216 T CB 2.429 71.300 68.868 0.005 0.000 0.952 216 T HN 0.305 nan 8.240 nan 0.000 0.540 217 V N 1.924 121.852 119.914 0.023 0.000 2.970 217 V HA -0.041 4.079 4.120 0.000 0.000 0.260 217 V C 1.648 177.759 176.094 0.029 0.000 1.100 217 V CA 1.088 63.405 62.300 0.029 0.000 1.122 217 V CB -0.743 31.093 31.823 0.021 0.000 0.721 217 V HN 0.796 nan 8.190 nan 0.000 0.483 218 K N 1.725 122.138 120.400 0.021 0.000 2.706 218 K HA 0.070 4.390 4.320 0.000 0.000 0.217 218 K C 0.315 176.928 176.600 0.023 0.000 1.019 218 K CA 0.958 57.256 56.287 0.018 0.000 1.181 218 K CB -0.434 32.073 32.500 0.011 0.000 0.940 218 K HN 0.888 nan 8.250 nan 0.000 0.491 219 D N -3.605 116.814 120.400 0.032 0.000 3.531 219 D HA 0.015 4.655 4.640 0.000 0.000 0.443 219 D C 0.239 176.570 176.300 0.052 0.000 0.722 219 D CA 0.277 54.299 54.000 0.036 0.000 0.931 219 D CB -0.721 40.099 40.800 0.033 0.000 1.666 219 D HN -0.021 nan 8.370 nan 0.000 0.244 220 A N -0.199 122.659 122.820 0.064 0.000 2.905 220 A HA -0.189 4.131 4.320 0.000 0.000 0.260 220 A C 0.342 178.002 177.584 0.125 0.000 1.398 220 A CA 1.512 53.607 52.037 0.095 0.000 0.840 220 A CB -1.832 17.218 19.000 0.085 0.000 1.059 220 A HN 0.626 nan 8.150 nan 0.000 0.647 221 Q N -1.091 118.777 119.800 0.113 0.000 2.433 221 Q HA 0.770 5.110 4.340 0.000 0.000 0.279 221 Q C -1.265 174.842 176.000 0.179 0.000 1.105 221 Q CA -0.693 55.196 55.803 0.142 0.000 0.815 221 Q CB 1.772 30.570 28.738 0.100 0.000 1.403 221 Q HN 0.947 nan 8.270 nan 0.000 0.435 222 F N 2.190 122.161 119.950 0.035 0.000 2.482 222 F HA 0.636 5.163 4.527 0.000 0.000 0.331 222 F C -1.032 174.779 175.800 0.019 0.000 1.115 222 F CA -0.453 57.562 58.000 0.026 0.000 0.955 222 F CB 1.382 40.401 39.000 0.033 0.000 1.136 222 F HN 0.448 nan 8.300 nan 0.000 0.452 223 K N 3.925 123.966 120.400 -0.599 0.000 2.444 223 K HA 0.543 4.863 4.320 0.000 0.000 0.252 223 K C -1.514 174.729 176.600 -0.596 0.000 0.993 223 K CA -0.764 55.263 56.287 -0.433 0.000 0.847 223 K CB 1.523 33.906 32.500 -0.195 0.000 1.340 223 K HN 0.466 nan 8.250 nan 0.000 0.446 224 K N 1.554 121.770 120.400 -0.307 0.000 2.208 224 K HA 0.504 4.824 4.320 0.000 0.000 0.247 224 K C -0.596 175.923 176.600 -0.135 0.000 0.953 224 K CA -0.563 55.595 56.287 -0.216 0.000 0.837 224 K CB 1.406 33.849 32.500 -0.095 0.000 1.131 224 K HN 0.616 nan 8.250 nan 0.000 0.431 225 I N 4.599 125.105 120.570 -0.107 0.000 2.389 225 I HA 0.220 4.390 4.170 0.000 0.000 0.288 225 I C -1.959 174.129 176.117 -0.049 0.000 0.999 225 I CA -2.168 59.088 61.300 -0.073 0.000 1.129 225 I CB 2.235 40.193 38.000 -0.070 0.000 1.288 225 I HN 0.270 nan 8.210 nan 0.000 0.444 226 P HA 0.083 nan 4.420 nan 0.000 0.272 226 P C -0.256 177.030 177.300 -0.024 0.000 1.223 226 P CA -0.209 62.876 63.100 -0.026 0.000 0.784 226 P CB 0.757 32.444 31.700 -0.021 0.000 0.923 227 V N 3.017 122.919 119.914 -0.019 0.000 2.928 227 V HA -0.101 4.019 4.120 0.000 0.000 0.307 227 V C 1.484 177.569 176.094 -0.016 0.000 1.105 227 V CA 0.889 63.179 62.300 -0.017 0.000 1.223 227 V CB -0.582 31.233 31.823 -0.013 0.000 0.930 227 V HN 0.811 nan 8.190 nan 0.000 0.499 228 E N 0.840 121.030 120.200 -0.016 0.000 4.280 228 E HA -0.201 4.149 4.350 0.000 0.000 0.363 228 E C 1.413 178.003 176.600 -0.016 0.000 0.588 228 E CA 1.262 57.654 56.400 -0.015 0.000 1.520 228 E CB -0.926 28.766 29.700 -0.012 0.000 1.861 228 E HN 0.906 nan 8.360 nan 0.000 0.402 229 E N 0.846 121.034 120.200 -0.019 0.000 2.072 229 E HA 0.020 4.370 4.350 0.000 0.000 0.190 229 E C 2.328 178.914 176.600 -0.022 0.000 0.982 229 E CA 0.807 57.194 56.400 -0.022 0.000 0.803 229 E CB -0.230 29.454 29.700 -0.026 0.000 0.755 229 E HN 0.466 nan 8.360 nan 0.000 0.453 230 I N 1.428 121.983 120.570 -0.024 0.000 2.065 230 I HA -0.385 3.785 4.170 0.000 0.000 0.236 230 I C 2.695 178.800 176.117 -0.019 0.000 1.028 230 I CA 1.819 63.105 61.300 -0.023 0.000 1.299 230 I CB -0.470 37.516 38.000 -0.023 0.000 1.015 230 I HN 0.099 nan 8.210 nan 0.000 0.396 231 K N 1.545 121.935 120.400 -0.017 0.000 2.032 231 K HA -0.199 4.121 4.320 0.000 0.000 0.209 231 K C 1.795 178.386 176.600 -0.014 0.000 1.048 231 K CA 1.658 57.936 56.287 -0.014 0.000 0.927 231 K CB -0.087 32.405 32.500 -0.012 0.000 0.712 231 K HN 0.199 nan 8.250 nan 0.000 0.441 232 K N 0.558 120.949 120.400 -0.014 0.000 2.664 232 K HA -0.050 4.270 4.320 0.000 0.000 0.193 232 K C 1.157 177.749 176.600 -0.014 0.000 1.028 232 K CA 0.370 56.649 56.287 -0.013 0.000 1.005 232 K CB 0.108 32.601 32.500 -0.013 0.000 0.815 232 K HN 0.258 nan 8.250 nan 0.000 0.496 233 L N -1.252 119.962 121.223 -0.015 0.000 2.885 233 L HA 0.160 4.500 4.340 0.000 0.000 0.251 233 L C 1.615 178.477 176.870 -0.014 0.000 1.071 233 L CA -0.067 54.764 54.840 -0.015 0.000 0.956 233 L CB 0.104 42.152 42.059 -0.017 0.000 1.483 233 L HN 0.087 nan 8.230 nan 0.000 0.525 234 I N 0.980 121.542 120.570 -0.014 0.000 3.164 234 I HA -0.193 3.977 4.170 0.000 0.000 0.278 234 I C 1.877 177.987 176.117 -0.012 0.000 1.320 234 I CA 0.720 62.012 61.300 -0.013 0.000 1.422 234 I CB 0.149 38.141 38.000 -0.014 0.000 1.066 234 I HN 0.339 nan 8.210 nan 0.000 0.503 235 E N 1.200 121.393 120.200 -0.011 0.000 2.060 235 E HA -0.072 4.278 4.350 0.000 0.000 0.189 235 E C 0.689 177.284 176.600 -0.010 0.000 0.974 235 E CA 0.556 56.950 56.400 -0.010 0.000 0.808 235 E CB -0.198 29.496 29.700 -0.010 0.000 0.768 235 E HN 0.438 nan 8.360 nan 0.000 0.453 236 K N 1.591 121.985 120.400 -0.010 0.000 1.985 236 K HA 0.105 4.425 4.320 0.000 0.000 0.234 236 K C 0.271 176.865 176.600 -0.009 0.000 1.140 236 K CA -0.017 56.264 56.287 -0.010 0.000 1.141 236 K CB 0.456 32.950 32.500 -0.010 0.000 1.165 236 K HN -0.100 nan 8.250 nan 0.000 0.301 237 V N 1.215 121.124 119.914 -0.009 0.000 3.051 237 V HA -0.104 4.016 4.120 0.000 0.000 0.244 237 V C 0.680 176.770 176.094 -0.008 0.000 1.746 237 V CA 0.113 62.408 62.300 -0.008 0.000 1.010 237 V CB 0.251 32.069 31.823 -0.009 0.000 0.967 237 V HN 0.333 nan 8.190 nan 0.000 0.393 238 K N 1.855 122.251 120.400 -0.007 0.000 2.525 238 K HA 0.083 4.403 4.320 0.000 0.000 0.192 238 K C 1.347 177.943 176.600 -0.006 0.000 1.029 238 K CA 0.574 56.857 56.287 -0.007 0.000 1.029 238 K CB -0.129 32.367 32.500 -0.006 0.000 0.814 238 K HN 0.673 nan 8.250 nan 0.000 0.503 239 K N -0.482 119.914 120.400 -0.006 0.000 2.397 239 K HA 0.197 4.517 4.320 0.000 0.000 0.202 239 K C 0.455 177.051 176.600 -0.006 0.000 1.022 239 K CA -0.083 56.200 56.287 -0.006 0.000 1.141 239 K CB 0.524 33.020 32.500 -0.006 0.000 0.857 239 K HN -0.186 nan 8.250 nan 0.000 0.514 240 K N 0.661 121.058 120.400 -0.006 0.000 2.380 240 K HA 0.210 4.530 4.320 0.000 0.000 0.198 240 K C 0.556 177.153 176.600 -0.005 0.000 1.070 240 K CA 0.103 56.386 56.287 -0.006 0.000 1.040 240 K CB 0.581 33.078 32.500 -0.006 0.000 0.903 240 K HN 0.133 nan 8.250 nan 0.000 0.549 241 L N 2.950 124.169 121.223 -0.005 0.000 2.865 241 L HA 0.187 4.527 4.340 0.000 0.000 0.233 241 L C -1.149 175.718 176.870 -0.005 0.000 1.320 241 L CA -0.275 54.562 54.840 -0.005 0.000 1.225 241 L CB -0.798 41.258 42.059 -0.005 0.000 1.542 241 L HN 0.113 nan 8.230 nan 0.000 0.432 242 N N -0.093 118.604 118.700 -0.004 0.000 2.581 242 N HA 0.205 4.946 4.740 0.000 0.000 0.279 242 N C -0.110 175.398 175.510 -0.004 0.000 1.124 242 N CA -0.860 52.187 53.050 -0.004 0.000 0.833 242 N CB 1.052 39.537 38.487 -0.004 0.000 1.338 242 N HN 0.350 nan 8.380 nan 0.000 0.533 243 E N -0.356 119.842 120.200 -0.003 0.000 2.805 243 E HA -0.381 3.969 4.350 0.000 0.000 0.266 243 E C -1.026 175.572 176.600 -0.003 0.000 1.092 243 E CA 1.485 57.883 56.400 -0.003 0.000 0.781 243 E CB -1.583 28.116 29.700 -0.003 0.000 1.379 243 E HN 0.775 nan 8.360 nan 0.000 0.433 244 E N 0.000 120.198 120.200 -0.003 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 244 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440