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 3bht_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMENFQKVE KIGEGTYGVV YKARNKLTGE VVALKKIRLD XXTEGVPSTA DATA SEQUENCE IREISLLKEL NHPNIVKLLD VIHTENKLYL VFEFLHQDLK KFMDASALTG DATA SEQUENCE IPLPLIKSYL FQLLQGLAFC HSHRVLHRDL KPQNLLINTE GAIKLADFGL DATA SEQUENCE ARAFGVPVRT YXHEVVTLWY RAPEILLGCK YYSTAVDIWS LGCIFAEMVT DATA SEQUENCE RRALFPGDSE IDQLFRIFRT LGTPDEVVWP GVTSMPDYKP SFPKWARQDF DATA SEQUENCE SKVVPPLDED GRSLLSQMLH YDPNKRISAK AALAHPFFQD VTKPVPHLRL 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 -1 G C 0.000 174.929 174.900 0.049 0.000 0.946 -1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 0 S N -3.046 112.699 115.700 0.075 0.000 3.939 0 S HA 0.686 5.170 4.470 0.023 0.000 0.302 0 S C 0.339 174.986 174.600 0.077 0.000 1.108 0 S CA 0.880 59.120 58.200 0.066 0.000 1.225 0 S CB 1.217 64.524 63.200 0.179 0.000 1.467 0 S HN 1.518 nan 8.310 nan 0.000 0.735 1 M N 0.124 119.805 119.600 0.136 0.000 3.072 1 M HA -0.108 4.385 4.480 0.023 0.000 0.227 1 M C 0.572 176.884 176.300 0.021 0.000 0.543 1 M CA 1.759 57.127 55.300 0.113 0.000 0.870 1 M CB -1.099 31.505 32.600 0.006 0.000 3.092 1 M HN 0.535 nan 8.290 nan 0.000 0.304 2 E N 0.569 120.742 120.200 -0.045 0.000 2.427 2 E HA 0.103 4.466 4.350 0.023 0.000 0.196 2 E C 0.918 177.442 176.600 -0.126 0.000 1.028 2 E CA 1.720 58.080 56.400 -0.068 0.000 0.864 2 E CB -0.185 29.480 29.700 -0.059 0.000 0.813 2 E HN 0.699 nan 8.360 nan 0.000 0.514 3 N N -0.281 118.273 118.700 -0.243 0.000 2.412 3 N HA 0.013 4.766 4.740 0.023 0.000 0.184 3 N C -0.800 174.422 175.510 -0.480 0.000 1.101 3 N CA 0.226 53.043 53.050 -0.388 0.000 0.881 3 N CB 0.126 38.301 38.487 -0.520 0.000 0.969 3 N HN 0.085 nan 8.380 nan 0.000 0.459 4 F N 0.997 120.889 119.950 -0.097 0.000 2.415 4 F HA 0.300 4.841 4.527 0.023 0.000 0.348 4 F C 0.716 176.451 175.800 -0.108 0.000 1.119 4 F CA -1.052 56.884 58.000 -0.106 0.000 1.069 4 F CB 1.225 40.143 39.000 -0.138 0.000 1.124 4 F HN -0.240 nan 8.300 nan 0.000 0.472 5 Q N 4.216 124.071 119.800 0.092 0.000 2.398 5 Q HA 0.258 4.612 4.340 0.023 0.000 0.251 5 Q C -0.734 175.272 176.000 0.010 0.000 0.999 5 Q CA -0.438 55.377 55.803 0.021 0.000 0.874 5 Q CB 0.668 29.403 28.738 -0.005 0.000 1.215 5 Q HN 0.462 nan 8.270 nan 0.000 0.470 6 K N 2.526 122.905 120.400 -0.035 0.000 2.451 6 K HA 0.064 4.397 4.320 0.023 0.000 0.280 6 K C 0.150 176.736 176.600 -0.022 0.000 1.020 6 K CA -0.113 56.138 56.287 -0.060 0.000 1.008 6 K CB 0.933 33.330 32.500 -0.171 0.000 0.917 6 K HN 0.504 nan 8.250 nan 0.000 0.478 7 V N 2.148 122.063 119.914 0.002 0.000 2.627 7 V HA -0.020 4.113 4.120 0.023 0.000 0.239 7 V C 0.290 176.408 176.094 0.041 0.000 1.077 7 V CA 0.924 63.223 62.300 -0.002 0.000 1.103 7 V CB -0.095 31.697 31.823 -0.052 0.000 0.802 7 V HN 0.980 nan 8.190 nan 0.000 0.482 8 E N -0.429 119.828 120.200 0.095 0.000 2.409 8 E HA 0.296 4.659 4.350 0.023 0.000 0.280 8 E C -1.090 175.641 176.600 0.217 0.000 1.079 8 E CA -0.879 55.603 56.400 0.136 0.000 0.840 8 E CB 1.582 31.330 29.700 0.080 0.000 1.309 8 E HN 0.059 nan 8.360 nan 0.000 0.447 9 K N 1.903 122.407 120.400 0.173 0.000 2.298 9 K HA 0.242 4.576 4.320 0.023 0.000 0.280 9 K C 0.582 177.195 176.600 0.023 0.000 1.032 9 K CA -0.048 56.249 56.287 0.017 0.000 0.958 9 K CB 0.436 32.902 32.500 -0.057 0.000 0.978 9 K HN 0.661 nan 8.250 nan 0.000 0.472 10 I N -0.127 120.445 120.570 0.003 0.000 4.338 10 I HA 0.415 4.599 4.170 0.023 0.000 0.329 10 I C 0.340 176.473 176.117 0.026 0.000 1.378 10 I CA -0.581 60.755 61.300 0.059 0.000 1.170 10 I CB 1.120 39.215 38.000 0.159 0.000 1.206 10 I HN 0.598 nan 8.210 nan 0.000 0.432 11 G N 0.949 109.739 108.800 -0.016 0.000 2.523 11 G HA2 0.540 4.514 3.960 0.023 0.000 0.291 11 G HA3 0.540 4.514 3.960 0.023 0.000 0.291 11 G C -2.180 172.697 174.900 -0.038 0.000 1.450 11 G CA -0.383 44.719 45.100 0.003 0.000 0.790 11 G HN 0.217 nan 8.290 nan 0.000 0.496 12 E N -1.105 119.055 120.200 -0.066 0.000 2.390 12 E HA 0.656 5.019 4.350 0.023 0.000 0.280 12 E C -0.298 176.025 176.600 -0.461 0.000 0.992 12 E CA -0.353 55.907 56.400 -0.232 0.000 0.790 12 E CB 2.179 31.766 29.700 -0.187 0.000 1.248 12 E HN 1.257 nan 8.360 nan 0.000 0.447 13 G N -0.225 107.998 108.800 -0.962 0.000 2.650 13 G HA2 0.431 4.404 3.960 0.023 0.000 0.310 13 G HA3 0.431 4.404 3.960 0.023 0.000 0.310 13 G C -0.989 173.449 174.900 -0.769 0.000 1.270 13 G CA -0.086 44.415 45.100 -0.999 0.000 0.810 13 G HN 0.486 nan 8.290 nan 0.000 0.493 14 T N -1.563 112.715 114.554 -0.459 0.000 3.630 14 T HA 0.420 4.784 4.350 0.023 0.000 0.238 14 T C 0.877 175.563 174.700 -0.023 0.000 1.195 14 T CA 0.195 62.174 62.100 -0.201 0.000 1.433 14 T CB -0.685 68.113 68.868 -0.117 0.000 0.940 14 T HN 1.624 nan 8.240 nan 0.000 0.641 15 Y N 1.042 121.335 120.300 -0.012 0.000 1.329 15 Y HA -0.003 4.559 4.550 0.020 0.000 0.082 15 Y C 0.628 176.520 175.900 -0.013 0.000 0.589 15 Y CA 0.895 58.991 58.100 -0.007 0.000 0.231 15 Y CB -1.549 36.914 38.460 0.006 0.000 0.528 15 Y HN 1.227 nan 8.280 nan 0.000 0.825 16 G N -1.264 107.560 108.800 0.041 0.000 2.196 16 G HA2 0.465 4.439 3.960 0.023 0.000 0.215 16 G HA3 0.465 4.439 3.960 0.023 0.000 0.215 16 G C -2.012 172.843 174.900 -0.076 0.000 1.640 16 G CA -0.460 44.748 45.100 0.181 0.000 0.946 16 G HN 0.947 nan 8.290 nan 0.000 0.710 17 V N 1.788 121.776 119.914 0.123 0.000 2.876 17 V HA 0.801 4.934 4.120 0.023 0.000 0.312 17 V C -0.042 176.074 176.094 0.038 0.000 1.085 17 V CA -0.855 61.430 62.300 -0.026 0.000 0.945 17 V CB 2.270 33.988 31.823 -0.176 0.000 1.017 17 V HN 0.904 nan 8.190 nan 0.000 0.428 18 V N 4.001 123.880 119.914 -0.059 0.000 2.495 18 V HA 0.555 4.688 4.120 0.023 0.000 0.298 18 V C -1.237 174.749 176.094 -0.181 0.000 1.031 18 V CA -0.774 61.528 62.300 0.004 0.000 0.871 18 V CB 1.514 33.401 31.823 0.106 0.000 0.988 18 V HN 0.742 nan 8.190 nan 0.000 0.432 19 Y N 2.111 122.492 120.300 0.134 0.000 2.468 19 Y HA 0.516 5.080 4.550 0.022 0.000 0.342 19 Y C 0.309 176.256 175.900 0.078 0.000 1.021 19 Y CA -0.873 57.283 58.100 0.093 0.000 1.079 19 Y CB 1.692 40.194 38.460 0.070 0.000 1.226 19 Y HN 0.500 nan 8.280 nan 0.000 0.460 20 K N 1.953 122.478 120.400 0.209 0.000 2.234 20 K HA 0.780 5.113 4.320 0.023 0.000 0.282 20 K C -1.053 175.547 176.600 0.001 0.000 1.039 20 K CA -0.206 56.106 56.287 0.041 0.000 0.928 20 K CB 0.491 32.916 32.500 -0.124 0.000 1.039 20 K HN 0.835 nan 8.250 nan 0.000 0.470 21 A N 3.992 126.781 122.820 -0.053 0.000 2.527 21 A HA 0.625 4.958 4.320 0.023 0.000 0.293 21 A C -1.450 176.135 177.584 0.002 0.000 1.117 21 A CA -1.129 50.893 52.037 -0.024 0.000 0.723 21 A CB 1.232 20.205 19.000 -0.046 0.000 1.313 21 A HN 0.909 nan 8.150 nan 0.000 0.411 22 R N 1.327 121.868 120.500 0.069 0.000 2.599 22 R HA 0.483 4.836 4.340 0.023 0.000 0.295 22 R C -0.878 175.517 176.300 0.159 0.000 0.963 22 R CA -0.856 55.294 56.100 0.082 0.000 0.883 22 R CB 1.238 31.537 30.300 -0.002 0.000 1.171 22 R HN 0.576 nan 8.270 nan 0.000 0.450 23 N N 2.660 121.441 118.700 0.135 0.000 2.438 23 N HA -0.024 4.729 4.740 0.023 0.000 0.267 23 N C 0.116 175.561 175.510 -0.108 0.000 1.222 23 N CA 0.217 53.202 53.050 -0.107 0.000 0.930 23 N CB 0.960 39.392 38.487 -0.091 0.000 1.083 23 N HN 0.639 nan 8.380 nan 0.000 0.476 24 K N 3.152 123.460 120.400 -0.153 0.000 2.283 24 K HA -0.053 4.281 4.320 0.023 0.000 0.202 24 K C 1.309 177.851 176.600 -0.096 0.000 1.048 24 K CA 0.940 57.165 56.287 -0.103 0.000 0.948 24 K CB 0.347 32.784 32.500 -0.104 0.000 0.742 24 K HN 0.536 nan 8.250 nan 0.000 0.458 25 L N -0.248 120.901 121.223 -0.123 0.000 2.316 25 L HA -0.028 4.326 4.340 0.023 0.000 0.207 25 L C 2.394 179.222 176.870 -0.071 0.000 1.070 25 L CA 0.993 55.775 54.840 -0.096 0.000 0.820 25 L CB -0.110 41.880 42.059 -0.114 0.000 0.992 25 L HN 0.213 nan 8.230 nan 0.000 0.466 26 T N -4.573 109.938 114.554 -0.072 0.000 3.014 26 T HA 0.255 4.618 4.350 0.023 0.000 0.250 26 T C 1.525 176.211 174.700 -0.024 0.000 1.060 26 T CA 0.600 62.675 62.100 -0.042 0.000 1.040 26 T CB 0.824 69.671 68.868 -0.035 0.000 0.971 26 T HN 0.381 nan 8.240 nan 0.000 0.497 27 G N 1.517 110.301 108.800 -0.026 0.000 2.199 27 G HA2 -0.289 3.684 3.960 0.023 0.000 0.254 27 G HA3 -0.289 3.684 3.960 0.023 0.000 0.254 27 G C -0.096 174.809 174.900 0.008 0.000 0.982 27 G CA 0.260 45.353 45.100 -0.011 0.000 0.632 27 G HN 0.889 nan 8.290 nan 0.000 0.529 28 E N 0.685 120.899 120.200 0.023 0.000 2.415 28 E HA 0.345 4.709 4.350 0.023 0.000 0.263 28 E C 0.311 176.950 176.600 0.066 0.000 0.995 28 E CA -0.242 56.190 56.400 0.053 0.000 0.915 28 E CB 0.558 30.302 29.700 0.073 0.000 0.951 28 E HN 0.186 nan 8.360 nan 0.000 0.449 29 V N 5.886 125.825 119.914 0.041 0.000 2.465 29 V HA 0.285 4.419 4.120 0.023 0.000 0.279 29 V C 0.245 176.375 176.094 0.060 0.000 1.045 29 V CA -0.350 61.936 62.300 -0.022 0.000 0.938 29 V CB 0.945 32.673 31.823 -0.158 0.000 0.986 29 V HN 0.566 nan 8.190 nan 0.000 0.467 30 V N 2.012 121.953 119.914 0.045 0.000 3.102 30 V HA 1.024 5.158 4.120 0.023 0.000 0.312 30 V C -0.165 176.012 176.094 0.139 0.000 1.135 30 V CA -1.051 61.313 62.300 0.107 0.000 1.022 30 V CB 1.999 33.831 31.823 0.014 0.000 1.056 30 V HN 1.013 nan 8.190 nan 0.000 0.436 31 A N 2.957 125.911 122.820 0.224 0.000 2.276 31 A HA 0.835 5.169 4.320 0.023 0.000 0.316 31 A C -0.550 177.145 177.584 0.185 0.000 1.229 31 A CA -0.655 51.529 52.037 0.245 0.000 0.851 31 A CB 0.534 19.695 19.000 0.268 0.000 1.165 31 A HN 0.965 nan 8.150 nan 0.000 0.513 32 L N 2.870 124.189 121.223 0.161 0.000 2.262 32 L HA 0.372 4.726 4.340 0.023 0.000 0.288 32 L C 0.411 177.469 176.870 0.313 0.000 1.035 32 L CA -0.320 54.620 54.840 0.167 0.000 0.820 32 L CB 1.158 43.276 42.059 0.099 0.000 1.204 32 L HN 0.733 nan 8.230 nan 0.000 0.424 33 K N 5.014 125.593 120.400 0.300 0.000 2.267 33 K HA 0.208 4.542 4.320 0.023 0.000 0.282 33 K C -0.372 176.358 176.600 0.216 0.000 1.078 33 K CA -0.534 55.904 56.287 0.251 0.000 0.903 33 K CB 0.772 33.421 32.500 0.249 0.000 1.111 33 K HN 0.382 nan 8.250 nan 0.000 0.475 34 K N 6.014 126.540 120.400 0.210 0.000 2.227 34 K HA 0.238 4.572 4.320 0.023 0.000 0.280 34 K C -0.952 175.649 176.600 0.001 0.000 1.041 34 K CA -0.485 55.791 56.287 -0.018 0.000 0.905 34 K CB 0.635 33.155 32.500 0.034 0.000 1.068 34 K HN 0.574 nan 8.250 nan 0.000 0.470 35 I N 5.226 125.743 120.570 -0.088 0.000 2.354 35 I HA 0.291 4.474 4.170 0.023 0.000 0.286 35 I C 0.236 176.321 176.117 -0.053 0.000 1.007 35 I CA -0.713 60.581 61.300 -0.011 0.000 1.167 35 I CB 1.465 39.475 38.000 0.017 0.000 1.320 35 I HN 0.454 nan 8.210 nan 0.000 0.458 36 R N 6.185 126.672 120.500 -0.022 0.000 2.491 36 R HA 0.472 4.825 4.340 0.023 0.000 0.283 36 R C -0.845 175.453 176.300 -0.004 0.000 1.072 36 R CA -0.286 55.800 56.100 -0.024 0.000 1.048 36 R CB 0.727 31.023 30.300 -0.008 0.000 0.983 36 R HN 0.515 nan 8.270 nan 0.000 0.450 37 L N 3.456 124.677 121.223 -0.004 0.000 2.325 37 L HA 0.290 4.644 4.340 0.023 0.000 0.278 37 L C -0.151 176.726 176.870 0.012 0.000 1.023 37 L CA -0.656 54.192 54.840 0.012 0.000 0.811 37 L CB 1.463 43.536 42.059 0.023 0.000 1.249 37 L HN 0.702 nan 8.230 nan 0.000 0.431 42 E N 1.262 121.473 120.200 0.017 0.000 2.693 42 E HA 0.460 4.824 4.350 0.023 0.000 0.214 42 E C 1.348 177.962 176.600 0.023 0.000 0.990 42 E CA 0.456 56.868 56.400 0.019 0.000 1.047 42 E CB 0.811 30.522 29.700 0.019 0.000 1.039 42 E HN 0.876 nan 8.360 nan 0.000 0.475 43 G N 0.976 109.791 108.800 0.025 0.000 2.539 43 G HA2 -0.325 3.648 3.960 0.023 0.000 0.256 43 G HA3 -0.325 3.648 3.960 0.023 0.000 0.256 43 G C 0.049 174.972 174.900 0.037 0.000 1.233 43 G CA -0.179 44.941 45.100 0.033 0.000 0.936 43 G HN 0.103 nan 8.290 nan 0.000 0.571 44 V N 3.421 123.361 119.914 0.043 0.000 2.479 44 V HA 0.367 4.501 4.120 0.023 0.000 0.281 44 V C -1.305 174.803 176.094 0.023 0.000 1.031 44 V CA -0.354 61.968 62.300 0.036 0.000 1.038 44 V CB 0.836 32.675 31.823 0.027 0.000 0.981 44 V HN 0.616 nan 8.190 nan 0.000 0.478 45 P HA 0.050 nan 4.420 nan 0.000 0.265 45 P C 1.002 178.315 177.300 0.021 0.000 1.193 45 P CA 0.157 63.272 63.100 0.025 0.000 0.765 45 P CB 0.588 32.307 31.700 0.032 0.000 0.823 46 S N 1.343 117.057 115.700 0.023 0.000 2.400 46 S HA -0.203 4.281 4.470 0.023 0.000 0.232 46 S C 1.722 176.336 174.600 0.024 0.000 1.025 46 S CA 1.866 60.079 58.200 0.022 0.000 0.993 46 S CB -1.751 61.465 63.200 0.026 0.000 0.808 46 S HN 0.607 nan 8.310 nan 0.000 0.478 47 T N 0.578 115.150 114.554 0.030 0.000 2.746 47 T HA 0.078 4.441 4.350 0.023 0.000 0.267 47 T C 2.004 176.725 174.700 0.034 0.000 1.039 47 T CA 1.215 63.336 62.100 0.035 0.000 1.142 47 T CB -0.940 67.956 68.868 0.047 0.000 0.866 47 T HN 0.594 nan 8.240 nan 0.000 0.444 48 A N 1.316 124.153 122.820 0.029 0.000 1.897 48 A HA 0.200 4.533 4.320 0.023 0.000 0.215 48 A C 2.394 179.976 177.584 -0.003 0.000 1.181 48 A CA 1.050 53.097 52.037 0.017 0.000 0.620 48 A CB -0.791 18.215 19.000 0.010 0.000 0.821 48 A HN 0.554 nan 8.150 nan 0.000 0.443 49 I N -0.742 119.824 120.570 -0.007 0.000 2.163 49 I HA -0.295 3.889 4.170 0.023 0.000 0.243 49 I C 2.824 178.937 176.117 -0.007 0.000 1.085 49 I CA 1.481 62.769 61.300 -0.019 0.000 1.347 49 I CB -0.272 37.720 38.000 -0.013 0.000 1.044 49 I HN 0.291 nan 8.210 nan 0.000 0.408 50 R N 0.240 120.747 120.500 0.011 0.000 2.066 50 R HA -0.206 4.147 4.340 0.023 0.000 0.232 50 R C 2.262 178.587 176.300 0.042 0.000 1.131 50 R CA 1.646 57.761 56.100 0.024 0.000 0.955 50 R CB -0.352 29.967 30.300 0.031 0.000 0.851 50 R HN 0.403 nan 8.270 nan 0.000 0.432 51 E N 1.010 121.242 120.200 0.053 0.000 2.058 51 E HA -0.202 4.162 4.350 0.023 0.000 0.194 51 E C 1.892 178.516 176.600 0.040 0.000 0.997 51 E CA 1.307 57.760 56.400 0.089 0.000 0.801 51 E CB -0.031 29.734 29.700 0.107 0.000 0.746 51 E HN 0.272 nan 8.360 nan 0.000 0.450 52 I N 0.968 121.540 120.570 0.003 0.000 2.163 52 I HA -0.266 3.918 4.170 0.023 0.000 0.240 52 I C 2.753 178.842 176.117 -0.047 0.000 1.081 52 I CA 1.293 62.568 61.300 -0.041 0.000 1.353 52 I CB -0.427 37.530 38.000 -0.072 0.000 1.054 52 I HN 0.224 nan 8.210 nan 0.000 0.407 53 S N 1.502 117.182 115.700 -0.034 0.000 2.370 53 S HA -0.156 4.328 4.470 0.023 0.000 0.226 53 S C 2.000 176.582 174.600 -0.031 0.000 1.033 53 S CA 1.099 59.279 58.200 -0.032 0.000 1.011 53 S CB -0.954 62.232 63.200 -0.023 0.000 0.852 53 S HN 0.393 nan 8.310 nan 0.000 0.457 54 L N 0.613 121.823 121.223 -0.021 0.000 2.044 54 L HA 0.080 4.433 4.340 0.023 0.000 0.205 54 L C 2.670 179.477 176.870 -0.106 0.000 1.075 54 L CA 1.010 55.832 54.840 -0.029 0.000 0.747 54 L CB -0.605 41.474 42.059 0.034 0.000 0.903 54 L HN 0.284 nan 8.230 nan 0.000 0.435 55 L N -0.317 120.816 121.223 -0.150 0.000 2.275 55 L HA -0.177 4.177 4.340 0.023 0.000 0.215 55 L C 2.573 179.369 176.870 -0.123 0.000 1.119 55 L CA 1.048 55.762 54.840 -0.210 0.000 0.790 55 L CB -0.380 41.578 42.059 -0.169 0.000 0.919 55 L HN 0.246 nan 8.230 nan 0.000 0.443 56 K N 0.003 120.350 120.400 -0.087 0.000 2.097 56 K HA -0.158 4.176 4.320 0.023 0.000 0.205 56 K C 1.906 178.477 176.600 -0.048 0.000 1.050 56 K CA 1.186 57.433 56.287 -0.066 0.000 0.938 56 K CB 0.055 32.521 32.500 -0.057 0.000 0.718 56 K HN 0.391 nan 8.250 nan 0.000 0.442 57 E N 0.356 120.531 120.200 -0.042 0.000 2.158 57 E HA -0.049 4.315 4.350 0.023 0.000 0.191 57 E C 0.165 176.759 176.600 -0.010 0.000 0.982 57 E CA 0.436 56.826 56.400 -0.017 0.000 0.823 57 E CB 0.168 29.864 29.700 -0.008 0.000 0.766 57 E HN 0.187 nan 8.360 nan 0.000 0.468 58 L N 2.675 123.877 121.223 -0.035 0.000 2.328 58 L HA 0.210 4.564 4.340 0.023 0.000 0.280 58 L C -0.770 176.071 176.870 -0.047 0.000 1.111 58 L CA -0.283 54.575 54.840 0.030 0.000 0.909 58 L CB 0.135 42.164 42.059 -0.049 0.000 1.277 58 L HN -0.073 nan 8.230 nan 0.000 0.433 59 N N 1.876 120.548 118.700 -0.046 0.000 2.469 59 N HA 0.475 5.229 4.740 0.023 0.000 0.253 59 N C -0.941 174.330 175.510 -0.399 0.000 0.970 59 N CA -0.585 52.370 53.050 -0.159 0.000 0.940 59 N CB 0.973 39.412 38.487 -0.080 0.000 1.128 59 N HN 0.431 nan 8.380 nan 0.000 0.503 60 H N 1.233 119.980 119.070 -0.539 0.000 3.085 60 H HA 0.285 4.855 4.556 0.023 0.000 0.356 60 H C -2.279 172.833 175.328 -0.360 0.000 1.178 60 H CA -1.564 54.074 56.048 -0.685 0.000 1.214 60 H CB 1.844 30.890 29.762 -1.194 0.000 1.881 60 H HN 0.259 nan 8.280 nan 0.000 0.538 61 P HA -0.070 nan 4.420 nan 0.000 0.221 61 P C -0.263 176.968 177.300 -0.115 0.000 1.145 61 P CA 1.371 64.277 63.100 -0.323 0.000 0.795 61 P CB 0.197 31.669 31.700 -0.379 0.000 0.775 62 N N -1.243 117.526 118.700 0.115 0.000 2.275 62 N HA 0.239 4.992 4.740 0.023 0.000 0.236 62 N C -0.294 175.252 175.510 0.060 0.000 1.154 62 N CA -0.090 53.021 53.050 0.101 0.000 0.866 62 N CB 0.300 38.855 38.487 0.113 0.000 1.093 62 N HN 0.111 nan 8.380 nan 0.000 0.515 63 I N 0.579 121.171 120.570 0.038 0.000 2.447 63 I HA 0.199 4.382 4.170 0.023 0.000 0.287 63 I C -0.134 175.967 176.117 -0.027 0.000 1.023 63 I CA -1.122 60.186 61.300 0.013 0.000 1.083 63 I CB 2.183 40.161 38.000 -0.037 0.000 1.245 63 I HN -0.188 nan 8.210 nan 0.000 0.434 64 V N 6.667 126.576 119.914 -0.008 0.000 2.681 64 V HA -0.109 4.024 4.120 0.023 0.000 0.306 64 V C 0.538 176.654 176.094 0.037 0.000 1.077 64 V CA 0.594 62.882 62.300 -0.020 0.000 1.224 64 V CB 0.635 32.394 31.823 -0.107 0.000 0.879 64 V HN 0.704 nan 8.190 nan 0.000 0.494 65 K N 5.841 126.290 120.400 0.081 0.000 2.316 65 K HA 0.318 4.652 4.320 0.023 0.000 0.289 65 K C -0.609 176.102 176.600 0.185 0.000 1.070 65 K CA -0.672 55.668 56.287 0.088 0.000 0.928 65 K CB 0.725 33.242 32.500 0.028 0.000 1.039 65 K HN 0.611 nan 8.250 nan 0.000 0.480 66 L N 6.654 127.926 121.223 0.082 0.000 2.315 66 L HA 0.156 4.509 4.340 0.023 0.000 0.283 66 L C 0.142 176.924 176.870 -0.147 0.000 1.089 66 L CA 0.409 55.156 54.840 -0.156 0.000 0.833 66 L CB 0.548 42.484 42.059 -0.206 0.000 1.170 66 L HN 0.834 nan 8.230 nan 0.000 0.442 67 L N 2.945 124.067 121.223 -0.167 0.000 2.298 67 L HA 0.334 4.687 4.340 0.023 0.000 0.209 67 L C 0.061 176.885 176.870 -0.076 0.000 1.084 67 L CA 0.284 55.078 54.840 -0.077 0.000 0.816 67 L CB -0.038 42.011 42.059 -0.018 0.000 0.967 67 L HN 0.642 nan 8.230 nan 0.000 0.460 68 D N -1.980 118.341 120.400 -0.132 0.000 2.683 68 D HA 0.333 4.987 4.640 0.023 0.000 0.246 68 D C -1.544 174.683 176.300 -0.122 0.000 1.238 68 D CA -0.200 53.753 54.000 -0.079 0.000 0.759 68 D CB 2.489 43.292 40.800 0.005 0.000 1.349 68 D HN -0.350 nan 8.370 nan 0.000 0.426 69 V N 2.589 122.466 119.914 -0.062 0.000 2.483 69 V HA 0.504 4.637 4.120 0.023 0.000 0.297 69 V C -0.051 176.072 176.094 0.047 0.000 1.027 69 V CA -0.604 61.672 62.300 -0.040 0.000 0.855 69 V CB 1.520 33.304 31.823 -0.064 0.000 0.995 69 V HN 0.435 nan 8.190 nan 0.000 0.424 70 I N 4.995 125.627 120.570 0.103 0.000 2.330 70 I HA 0.382 4.565 4.170 0.023 0.000 0.286 70 I C -0.075 176.181 176.117 0.231 0.000 1.025 70 I CA -0.178 61.221 61.300 0.165 0.000 1.197 70 I CB 0.460 38.562 38.000 0.170 0.000 1.358 70 I HN 0.655 nan 8.210 nan 0.000 0.467 71 H N 5.578 124.688 119.070 0.068 0.000 2.638 71 H HA 0.454 5.023 4.556 0.022 0.000 0.317 71 H C -1.065 174.291 175.328 0.046 0.000 1.006 71 H CA -0.154 55.921 56.048 0.045 0.000 1.222 71 H CB 1.560 31.334 29.762 0.021 0.000 1.419 71 H HN 0.538 nan 8.280 nan 0.000 0.489 72 T N 2.204 116.677 114.554 -0.134 0.000 2.693 72 T HA 0.044 4.407 4.350 0.023 0.000 0.278 72 T C 1.161 175.745 174.700 -0.194 0.000 0.994 72 T CA -0.497 61.512 62.100 -0.152 0.000 1.033 72 T CB 1.873 70.738 68.868 -0.006 0.000 1.342 72 T HN 0.813 nan 8.240 nan 0.000 0.538 73 E N 0.259 120.392 120.200 -0.112 0.000 2.023 73 E HA -0.153 4.211 4.350 0.023 0.000 0.196 73 E C 1.275 177.847 176.600 -0.047 0.000 1.003 73 E CA 2.021 58.371 56.400 -0.082 0.000 0.809 73 E CB -0.075 29.598 29.700 -0.045 0.000 0.755 73 E HN 0.576 nan 8.360 nan 0.000 0.449 74 N N -1.172 117.514 118.700 -0.023 0.000 2.322 74 N HA 0.054 4.807 4.740 0.023 0.000 0.181 74 N C -0.547 174.953 175.510 -0.016 0.000 1.088 74 N CA -0.088 52.956 53.050 -0.010 0.000 0.885 74 N CB 0.659 39.146 38.487 -0.000 0.000 1.013 74 N HN -0.155 nan 8.380 nan 0.000 0.472 75 K N 0.710 121.099 120.400 -0.017 0.000 2.371 75 K HA 0.470 4.803 4.320 0.023 0.000 0.251 75 K C -1.728 174.849 176.600 -0.038 0.000 0.934 75 K CA -0.644 55.596 56.287 -0.078 0.000 0.798 75 K CB 2.301 34.736 32.500 -0.109 0.000 1.204 75 K HN -0.173 nan 8.250 nan 0.000 0.427 76 L N 3.466 124.619 121.223 -0.117 0.000 2.349 76 L HA 0.485 4.839 4.340 0.023 0.000 0.278 76 L C -1.866 174.901 176.870 -0.172 0.000 0.996 76 L CA -0.433 54.398 54.840 -0.016 0.000 0.825 76 L CB 0.739 42.824 42.059 0.044 0.000 1.243 76 L HN 0.561 nan 8.230 nan 0.000 0.412 77 Y N 5.159 125.483 120.300 0.040 0.000 2.335 77 Y HA 0.564 5.129 4.550 0.024 0.000 0.338 77 Y C -0.312 175.544 175.900 -0.073 0.000 0.977 77 Y CA -0.735 57.365 58.100 -0.000 0.000 1.114 77 Y CB 1.648 40.095 38.460 -0.022 0.000 1.182 77 Y HN 0.348 nan 8.280 nan 0.000 0.463 78 L N 4.665 125.904 121.223 0.026 0.000 2.275 78 L HA 0.508 4.862 4.340 0.023 0.000 0.288 78 L C -0.650 176.024 176.870 -0.326 0.000 1.046 78 L CA -1.084 53.610 54.840 -0.243 0.000 0.805 78 L CB 0.940 42.769 42.059 -0.383 0.000 1.193 78 L HN 0.313 nan 8.230 nan 0.000 0.426 79 V N 3.951 123.624 119.914 -0.401 0.000 2.348 79 V HA 0.356 4.490 4.120 0.023 0.000 0.270 79 V C -0.143 175.721 176.094 -0.384 0.000 1.037 79 V CA -0.172 61.936 62.300 -0.319 0.000 0.872 79 V CB 0.596 32.271 31.823 -0.246 0.000 1.002 79 V HN 0.386 nan 8.190 nan 0.000 0.464 80 F N 2.264 122.190 119.950 -0.042 0.000 2.523 80 F HA 0.470 5.010 4.527 0.021 0.000 0.329 80 F C 0.856 176.660 175.800 0.008 0.000 1.061 80 F CA -1.195 56.791 58.000 -0.023 0.000 0.967 80 F CB 1.184 40.168 39.000 -0.027 0.000 1.218 80 F HN 0.621 nan 8.300 nan 0.000 0.480 81 E N 0.996 121.337 120.200 0.234 0.000 2.442 81 E HA 0.014 4.377 4.350 0.023 0.000 0.262 81 E C -1.046 175.656 176.600 0.171 0.000 1.004 81 E CA -0.262 56.236 56.400 0.162 0.000 0.928 81 E CB 0.495 30.255 29.700 0.100 0.000 0.937 81 E HN 0.459 nan 8.360 nan 0.000 0.446 82 F N 3.315 123.270 119.950 0.007 0.000 2.412 82 F HA 0.381 4.921 4.527 0.022 0.000 0.348 82 F C -1.150 174.591 175.800 -0.098 0.000 1.102 82 F CA -0.593 57.374 58.000 -0.054 0.000 1.196 82 F CB 0.538 39.483 39.000 -0.093 0.000 1.144 82 F HN 0.396 nan 8.300 nan 0.000 0.541 83 L N 5.920 126.600 121.223 -0.906 0.000 2.354 83 L HA 0.332 4.685 4.340 0.023 0.000 0.269 83 L C 0.361 176.572 176.870 -1.099 0.000 1.005 83 L CA -0.536 53.868 54.840 -0.728 0.000 0.819 83 L CB 1.889 43.752 42.059 -0.327 0.000 1.311 83 L HN 0.627 nan 8.230 nan 0.000 0.423 84 H N -0.611 118.110 119.070 -0.582 0.000 2.462 84 H HA 0.150 4.720 4.556 0.023 0.000 0.292 84 H C 0.086 175.291 175.328 -0.205 0.000 1.049 84 H CA 0.691 56.536 56.048 -0.338 0.000 1.334 84 H CB 0.238 29.965 29.762 -0.059 0.000 1.404 84 H HN 0.476 nan 8.280 nan 0.000 0.544 85 Q N 0.047 119.795 119.800 -0.088 0.000 2.575 85 Q HA 0.215 4.568 4.340 0.023 0.000 0.290 85 Q C -1.644 174.305 176.000 -0.085 0.000 0.963 85 Q CA -0.978 54.800 55.803 -0.041 0.000 0.783 85 Q CB 2.041 30.803 28.738 0.040 0.000 1.467 85 Q HN 0.322 nan 8.270 nan 0.000 0.402 86 D N 0.119 120.495 120.400 -0.040 0.000 2.326 86 D HA 0.214 4.867 4.640 0.023 0.000 0.251 86 D C 0.602 176.908 176.300 0.009 0.000 1.023 86 D CA -0.695 53.273 54.000 -0.053 0.000 0.966 86 D CB 0.960 41.730 40.800 -0.049 0.000 1.156 86 D HN 0.438 nan 8.370 nan 0.000 0.494 87 L N 0.587 121.799 121.223 -0.018 0.000 2.131 87 L HA -0.076 4.278 4.340 0.023 0.000 0.210 87 L C 1.979 178.944 176.870 0.157 0.000 1.092 87 L CA 1.820 56.707 54.840 0.078 0.000 0.759 87 L CB -0.766 41.297 42.059 0.006 0.000 0.903 87 L HN 0.576 nan 8.230 nan 0.000 0.435 88 K N 0.098 120.551 120.400 0.088 0.000 2.026 88 K HA -0.181 4.153 4.320 0.023 0.000 0.208 88 K C 2.035 178.701 176.600 0.109 0.000 1.048 88 K CA 1.779 58.124 56.287 0.097 0.000 0.929 88 K CB -0.163 32.375 32.500 0.064 0.000 0.713 88 K HN 0.307 nan 8.250 nan 0.000 0.439 89 K N -0.778 119.685 120.400 0.106 0.000 2.097 89 K HA -0.138 4.195 4.320 0.023 0.000 0.206 89 K C 2.109 178.803 176.600 0.157 0.000 1.049 89 K CA 1.394 57.746 56.287 0.108 0.000 0.933 89 K CB -0.331 32.224 32.500 0.091 0.000 0.717 89 K HN 0.134 nan 8.250 nan 0.000 0.442 90 F N 1.907 121.885 119.950 0.047 0.000 2.134 90 F HA -0.136 4.405 4.527 0.022 0.000 0.299 90 F C 2.123 177.979 175.800 0.094 0.000 1.097 90 F CA 1.397 59.441 58.000 0.074 0.000 1.264 90 F CB -0.169 38.896 39.000 0.109 0.000 1.001 90 F HN -0.087 nan 8.300 nan 0.000 0.479 91 M N -0.129 119.519 119.600 0.080 0.000 2.108 91 M HA -0.236 4.257 4.480 0.023 0.000 0.261 91 M C 1.735 178.004 176.300 -0.052 0.000 1.066 91 M CA 1.860 57.152 55.300 -0.013 0.000 1.107 91 M CB -0.629 32.022 32.600 0.084 0.000 1.356 91 M HN 0.036 nan 8.290 nan 0.000 0.406 92 D N 0.641 121.038 120.400 -0.006 0.000 2.117 92 D HA -0.095 4.559 4.640 0.023 0.000 0.197 92 D C 1.984 178.257 176.300 -0.044 0.000 0.987 92 D CA 1.681 55.676 54.000 -0.009 0.000 0.829 92 D CB -0.270 40.544 40.800 0.023 0.000 0.961 92 D HN 0.351 nan 8.370 nan 0.000 0.460 93 A N 0.242 123.020 122.820 -0.070 0.000 2.015 93 A HA -0.067 4.266 4.320 0.023 0.000 0.219 93 A C 2.069 179.555 177.584 -0.163 0.000 1.163 93 A CA 1.067 53.046 52.037 -0.097 0.000 0.646 93 A CB -0.169 18.789 19.000 -0.070 0.000 0.806 93 A HN 0.108 nan 8.150 nan 0.000 0.448 94 S N 0.119 115.675 115.700 -0.240 0.000 2.710 94 S HA 0.464 4.948 4.470 0.023 0.000 0.224 94 S C 0.775 175.323 174.600 -0.087 0.000 0.948 94 S CA 0.156 58.240 58.200 -0.193 0.000 0.949 94 S CB -0.449 62.565 63.200 -0.311 0.000 0.778 94 S HN 0.702 nan 8.310 nan 0.000 0.498 95 A N 0.754 123.533 122.820 -0.068 0.000 2.498 95 A HA 0.572 4.906 4.320 0.023 0.000 0.239 95 A C 1.037 178.603 177.584 -0.029 0.000 1.068 95 A CA 0.075 52.088 52.037 -0.041 0.000 0.766 95 A CB -0.177 18.805 19.000 -0.031 0.000 1.003 95 A HN 0.549 nan 8.150 nan 0.000 0.497 96 L N 0.025 121.234 121.223 -0.024 0.000 2.794 96 L HA -0.260 4.094 4.340 0.023 0.000 0.442 96 L C 1.614 178.477 176.870 -0.011 0.000 0.710 96 L CA 1.751 56.582 54.840 -0.016 0.000 2.990 96 L CB -1.424 40.628 42.059 -0.012 0.000 0.803 96 L HN 0.812 nan 8.230 nan 0.000 0.711 97 T N -1.480 113.071 114.554 -0.006 0.000 2.987 97 T HA 0.537 4.900 4.350 0.023 0.000 0.248 97 T C 0.838 175.523 174.700 -0.024 0.000 0.997 97 T CA 0.743 62.843 62.100 -0.000 0.000 1.013 97 T CB 1.098 69.994 68.868 0.046 0.000 1.077 97 T HN 0.953 nan 8.240 nan 0.000 0.483 98 G N 1.864 110.647 108.800 -0.029 0.000 2.828 98 G HA2 -0.153 3.821 3.960 0.023 0.000 0.463 98 G HA3 -0.153 3.821 3.960 0.023 0.000 0.463 98 G C -0.653 174.198 174.900 -0.082 0.000 1.394 98 G CA -0.751 44.321 45.100 -0.048 0.000 0.862 98 G HN 0.504 nan 8.290 nan 0.000 0.540 99 I N 1.957 122.480 120.570 -0.077 0.000 2.342 99 I HA 0.297 4.480 4.170 0.023 0.000 0.291 99 I C -1.739 174.294 176.117 -0.140 0.000 1.010 99 I CA -1.867 59.368 61.300 -0.108 0.000 1.308 99 I CB 1.519 39.558 38.000 0.064 0.000 1.400 99 I HN 0.225 nan 8.210 nan 0.000 0.488 100 P HA -0.037 nan 4.420 nan 0.000 0.265 100 P C 0.964 178.212 177.300 -0.087 0.000 1.187 100 P CA -0.051 62.940 63.100 -0.182 0.000 0.766 100 P CB 0.790 32.350 31.700 -0.233 0.000 0.820 101 L N 5.058 126.256 121.223 -0.042 0.000 2.013 101 L HA -0.161 4.192 4.340 0.023 0.000 0.212 101 L C -0.756 176.095 176.870 -0.032 0.000 1.073 101 L CA 2.531 57.376 54.840 0.008 0.000 0.753 101 L CB -1.564 40.505 42.059 0.016 0.000 0.890 101 L HN 0.392 nan 8.230 nan 0.000 0.432 102 P HA -0.195 nan 4.420 nan 0.000 0.218 102 P C 1.653 178.882 177.300 -0.119 0.000 1.148 102 P CA 1.147 64.187 63.100 -0.100 0.000 0.822 102 P CB 0.048 31.691 31.700 -0.094 0.000 0.784 103 L N -1.039 120.092 121.223 -0.153 0.000 2.072 103 L HA -0.043 4.310 4.340 0.023 0.000 0.205 103 L C 2.228 178.918 176.870 -0.301 0.000 1.079 103 L CA 1.476 56.129 54.840 -0.310 0.000 0.752 103 L CB -1.056 40.824 42.059 -0.298 0.000 0.906 103 L HN -0.140 nan 8.230 nan 0.000 0.436 104 I N -0.496 120.041 120.570 -0.054 0.000 2.208 104 I HA -0.362 3.822 4.170 0.023 0.000 0.245 104 I C 2.534 178.774 176.117 0.204 0.000 1.097 104 I CA 1.650 63.036 61.300 0.143 0.000 1.363 104 I CB -0.404 37.742 38.000 0.242 0.000 1.051 104 I HN 0.293 nan 8.210 nan 0.000 0.413 105 K N 0.482 120.965 120.400 0.140 0.000 2.057 105 K HA -0.191 4.143 4.320 0.023 0.000 0.206 105 K C 2.379 179.113 176.600 0.223 0.000 1.050 105 K CA 1.687 58.068 56.287 0.156 0.000 0.935 105 K CB -0.087 32.301 32.500 -0.187 0.000 0.715 105 K HN 0.153 nan 8.250 nan 0.000 0.439 106 S N -0.408 115.337 115.700 0.075 0.000 2.356 106 S HA -0.159 4.325 4.470 0.023 0.000 0.223 106 S C 1.934 176.688 174.600 0.257 0.000 1.032 106 S CA 0.973 59.234 58.200 0.102 0.000 1.005 106 S CB -0.394 62.799 63.200 -0.013 0.000 0.867 106 S HN 0.385 nan 8.310 nan 0.000 0.449 107 Y N 1.161 121.522 120.300 0.103 0.000 2.145 107 Y HA -0.001 4.563 4.550 0.023 0.000 0.286 107 Y C 2.366 178.313 175.900 0.078 0.000 1.145 107 Y CA 0.618 58.762 58.100 0.073 0.000 1.148 107 Y CB -1.365 37.139 38.460 0.074 0.000 0.981 107 Y HN 0.302 nan 8.280 nan 0.000 0.507 108 L N -0.855 120.548 121.223 0.300 0.000 2.046 108 L HA -0.221 4.132 4.340 0.023 0.000 0.208 108 L C 2.257 179.202 176.870 0.126 0.000 1.077 108 L CA 1.495 56.452 54.840 0.196 0.000 0.747 108 L CB -1.142 41.002 42.059 0.142 0.000 0.896 108 L HN 0.125 nan 8.230 nan 0.000 0.432 109 F N 0.141 120.029 119.950 -0.105 0.000 2.102 109 F HA -0.257 4.284 4.527 0.023 0.000 0.298 109 F C 2.511 178.162 175.800 -0.248 0.000 1.105 109 F CA 1.957 59.633 58.000 -0.539 0.000 1.239 109 F CB -0.338 38.318 39.000 -0.575 0.000 0.991 109 F HN 0.228 nan 8.300 nan 0.000 0.474 110 Q N -0.041 119.753 119.800 -0.010 0.000 2.084 110 Q HA -0.183 4.171 4.340 0.023 0.000 0.202 110 Q C 2.366 178.308 176.000 -0.098 0.000 0.978 110 Q CA 1.793 57.565 55.803 -0.052 0.000 0.844 110 Q CB -0.332 28.439 28.738 0.055 0.000 0.898 110 Q HN 0.459 nan 8.270 nan 0.000 0.426 111 L N 0.286 121.466 121.223 -0.072 0.000 2.046 111 L HA -0.224 4.130 4.340 0.023 0.000 0.208 111 L C 2.302 179.091 176.870 -0.134 0.000 1.077 111 L CA 1.021 55.804 54.840 -0.095 0.000 0.747 111 L CB -0.430 41.593 42.059 -0.060 0.000 0.896 111 L HN 0.254 nan 8.230 nan 0.000 0.432 112 L N -0.909 120.217 121.223 -0.161 0.000 2.083 112 L HA -0.233 4.121 4.340 0.023 0.000 0.209 112 L C 2.717 179.446 176.870 -0.234 0.000 1.083 112 L CA 1.216 55.945 54.840 -0.185 0.000 0.752 112 L CB -0.471 41.466 42.059 -0.203 0.000 0.899 112 L HN 0.335 nan 8.230 nan 0.000 0.433 113 Q N -0.332 119.284 119.800 -0.307 0.000 2.050 113 Q HA -0.161 4.193 4.340 0.023 0.000 0.202 113 Q C 2.338 178.175 176.000 -0.273 0.000 0.980 113 Q CA 1.559 57.214 55.803 -0.246 0.000 0.840 113 Q CB -0.452 28.182 28.738 -0.173 0.000 0.898 113 Q HN 0.611 nan 8.270 nan 0.000 0.424 114 G N 1.011 109.660 108.800 -0.253 0.000 2.446 114 G HA2 -0.270 3.703 3.960 0.023 0.000 0.217 114 G HA3 -0.270 3.703 3.960 0.023 0.000 0.217 114 G C 1.363 176.143 174.900 -0.199 0.000 1.168 114 G CA 0.716 45.629 45.100 -0.311 0.000 0.771 114 G HN 0.222 nan 8.290 nan 0.000 0.551 115 L N 1.289 122.400 121.223 -0.187 0.000 2.056 115 L HA 0.191 4.545 4.340 0.023 0.000 0.207 115 L C 3.119 179.799 176.870 -0.316 0.000 1.078 115 L CA 2.037 56.719 54.840 -0.264 0.000 0.749 115 L CB -0.725 41.172 42.059 -0.270 0.000 0.901 115 L HN 0.244 nan 8.230 nan 0.000 0.433 116 A N -1.178 121.541 122.820 -0.168 0.000 1.940 116 A HA -0.279 4.055 4.320 0.023 0.000 0.219 116 A C 2.284 179.888 177.584 0.033 0.000 1.176 116 A CA 1.891 53.901 52.037 -0.045 0.000 0.631 116 A CB -1.149 17.839 19.000 -0.020 0.000 0.814 116 A HN 0.512 nan 8.150 nan 0.000 0.446 117 F N 0.330 120.185 119.950 -0.158 0.000 2.102 117 F HA -0.246 4.294 4.527 0.022 0.000 0.298 117 F C 2.560 178.417 175.800 0.094 0.000 1.105 117 F CA 1.736 59.692 58.000 -0.073 0.000 1.239 117 F CB -0.522 38.222 39.000 -0.426 0.000 0.991 117 F HN 0.322 nan 8.300 nan 0.000 0.474 118 C N 0.065 119.481 119.300 0.194 0.000 2.393 118 C HA -0.251 4.222 4.460 0.023 0.000 0.276 118 C C 2.722 177.888 174.990 0.294 0.000 1.215 118 C CA 1.417 60.578 59.018 0.238 0.000 1.743 118 C CB -1.610 26.282 27.740 0.253 0.000 2.044 118 C HN 0.516 nan 8.230 nan 0.000 0.464 119 H N 0.490 119.683 119.070 0.204 0.000 2.387 119 H HA -0.068 4.501 4.556 0.022 0.000 0.299 119 H C 2.467 177.875 175.328 0.132 0.000 1.090 119 H CA 1.705 57.908 56.048 0.258 0.000 1.332 119 H CB -0.814 29.075 29.762 0.211 0.000 1.386 119 H HN 0.385 nan 8.280 nan 0.000 0.516 120 S N -0.123 115.653 115.700 0.127 0.000 2.474 120 S HA -0.096 4.388 4.470 0.023 0.000 0.235 120 S C 0.648 175.010 174.600 -0.396 0.000 0.997 120 S CA 0.705 58.834 58.200 -0.120 0.000 0.949 120 S CB -0.118 62.966 63.200 -0.194 0.000 0.766 120 S HN 0.586 nan 8.310 nan 0.000 0.517 121 H N 0.472 119.410 119.070 -0.219 0.000 2.469 121 H HA 0.282 4.851 4.556 0.022 0.000 0.286 121 H C 0.330 175.515 175.328 -0.239 0.000 1.106 121 H CA -0.337 55.562 56.048 -0.248 0.000 1.055 121 H CB 0.063 29.641 29.762 -0.306 0.000 1.618 121 H HN 0.210 nan 8.280 nan 0.000 0.559 122 R N -1.560 118.755 120.500 -0.308 0.000 3.416 122 R HA -0.151 4.202 4.340 0.023 0.000 0.263 122 R C -1.571 174.365 176.300 -0.607 0.000 1.053 122 R CA 0.493 56.009 56.100 -0.973 0.000 0.705 122 R CB -3.258 26.445 30.300 -0.994 0.000 1.124 122 R HN 0.133 nan 8.270 nan 0.000 0.444 123 V N 1.389 121.346 119.914 0.070 0.000 2.409 123 V HA 0.452 4.585 4.120 0.023 0.000 0.291 123 V C 0.585 177.035 176.094 0.593 0.000 1.020 123 V CA -0.871 61.616 62.300 0.312 0.000 0.848 123 V CB 1.730 33.729 31.823 0.293 0.000 0.990 123 V HN 0.314 nan 8.190 nan 0.000 0.430 124 L N 4.250 125.788 121.223 0.525 0.000 2.312 124 L HA 0.434 4.788 4.340 0.023 0.000 0.281 124 L C 1.472 178.493 176.870 0.253 0.000 1.070 124 L CA -0.526 54.552 54.840 0.395 0.000 0.805 124 L CB 0.847 43.063 42.059 0.261 0.000 1.174 124 L HN 0.741 nan 8.230 nan 0.000 0.434 125 H N 4.486 123.623 119.070 0.112 0.000 2.317 125 H HA 0.012 4.582 4.556 0.025 0.000 0.304 125 H C 0.744 176.007 175.328 -0.107 0.000 1.067 125 H CA 1.474 57.433 56.048 -0.148 0.000 1.352 125 H CB 0.521 30.099 29.762 -0.307 0.000 1.398 125 H HN 0.623 nan 8.280 nan 0.000 0.510 126 R N -0.293 120.294 120.500 0.144 0.000 3.963 126 R HA -0.171 4.183 4.340 0.023 0.000 0.394 126 R C -0.720 175.623 176.300 0.071 0.000 1.131 126 R CA 1.024 57.167 56.100 0.072 0.000 1.059 126 R CB -1.690 28.627 30.300 0.028 0.000 1.614 126 R HN 0.337 nan 8.270 nan 0.000 0.546 127 D N 0.228 120.767 120.400 0.232 0.000 3.453 127 D HA 0.212 4.865 4.640 0.023 0.000 0.312 127 D C -0.814 175.548 176.300 0.103 0.000 1.349 127 D CA -0.206 53.876 54.000 0.136 0.000 0.739 127 D CB 0.343 41.164 40.800 0.035 0.000 1.312 127 D HN 0.100 nan 8.370 nan 0.000 0.628 128 L N 2.207 123.417 121.223 -0.022 0.000 2.325 128 L HA 0.340 4.693 4.340 0.023 0.000 0.284 128 L C 0.437 177.104 176.870 -0.338 0.000 1.089 128 L CA 0.256 54.939 54.840 -0.261 0.000 0.836 128 L CB 0.193 42.109 42.059 -0.238 0.000 1.184 128 L HN 0.107 nan 8.230 nan 0.000 0.444 129 K N 2.486 122.625 120.400 -0.436 0.000 2.556 129 K HA 0.488 4.821 4.320 0.023 0.000 0.274 129 K C -2.786 173.575 176.600 -0.398 0.000 0.966 129 K CA -1.675 54.159 56.287 -0.754 0.000 0.865 129 K CB 1.790 33.868 32.500 -0.703 0.000 1.444 129 K HN -0.144 nan 8.250 nan 0.000 0.433 130 P HA -0.167 nan 4.420 nan 0.000 0.218 130 P C 0.734 177.977 177.300 -0.095 0.000 1.148 130 P CA 1.273 64.302 63.100 -0.118 0.000 0.822 130 P CB 0.185 31.886 31.700 0.002 0.000 0.784 131 Q N -0.965 118.779 119.800 -0.094 0.000 2.226 131 Q HA -0.100 4.254 4.340 0.023 0.000 0.204 131 Q C 1.147 177.099 176.000 -0.081 0.000 0.975 131 Q CA 1.140 56.904 55.803 -0.065 0.000 0.866 131 Q CB -0.730 27.977 28.738 -0.052 0.000 0.915 131 Q HN 0.265 nan 8.270 nan 0.000 0.440 132 N N -0.500 118.132 118.700 -0.114 0.000 2.276 132 N HA 0.144 4.897 4.740 0.023 0.000 0.212 132 N C -0.873 174.548 175.510 -0.149 0.000 1.127 132 N CA 0.211 53.195 53.050 -0.110 0.000 0.834 132 N CB 0.600 39.038 38.487 -0.081 0.000 1.014 132 N HN 0.185 nan 8.380 nan 0.000 0.491 133 L N 1.325 122.453 121.223 -0.157 0.000 2.342 133 L HA 0.476 4.829 4.340 0.023 0.000 0.276 133 L C -0.519 176.239 176.870 -0.187 0.000 0.997 133 L CA -0.464 54.267 54.840 -0.182 0.000 0.838 133 L CB 1.616 43.561 42.059 -0.190 0.000 1.224 133 L HN -0.228 nan 8.230 nan 0.000 0.416 134 L N 5.052 126.157 121.223 -0.197 0.000 2.322 134 L HA 0.647 5.001 4.340 0.023 0.000 0.279 134 L C -0.139 176.583 176.870 -0.246 0.000 1.036 134 L CA -0.743 53.974 54.840 -0.205 0.000 0.807 134 L CB 2.002 43.941 42.059 -0.200 0.000 1.226 134 L HN 0.547 nan 8.230 nan 0.000 0.433 135 I N -0.277 120.146 120.570 -0.245 0.000 2.646 135 I HA 0.620 4.804 4.170 0.023 0.000 0.299 135 I C -0.852 175.182 176.117 -0.138 0.000 1.036 135 I CA -0.703 60.437 61.300 -0.265 0.000 1.074 135 I CB 2.074 39.831 38.000 -0.404 0.000 1.258 135 I HN 0.610 nan 8.210 nan 0.000 0.430 136 N N 1.476 120.119 118.700 -0.095 0.000 2.619 136 N HA 0.343 5.096 4.740 0.023 0.000 0.294 136 N C 0.563 175.969 175.510 -0.174 0.000 1.279 136 N CA -0.176 52.863 53.050 -0.019 0.000 0.867 136 N CB 0.858 39.387 38.487 0.070 0.000 1.329 136 N HN 0.748 nan 8.380 nan 0.000 0.557 137 T N -3.753 110.581 114.554 -0.366 0.000 3.085 137 T HA 0.071 4.434 4.350 0.023 0.000 0.263 137 T C 0.580 175.204 174.700 -0.127 0.000 1.127 137 T CA 0.700 62.624 62.100 -0.293 0.000 1.103 137 T CB -0.203 68.429 68.868 -0.393 0.000 0.921 137 T HN 0.486 nan 8.240 nan 0.000 0.510 138 E N 0.798 120.951 120.200 -0.079 0.000 2.479 138 E HA 0.245 4.608 4.350 0.023 0.000 0.193 138 E C 1.545 178.142 176.600 -0.006 0.000 1.049 138 E CA 0.549 56.931 56.400 -0.030 0.000 0.870 138 E CB 0.362 30.055 29.700 -0.012 0.000 0.944 138 E HN 0.735 nan 8.360 nan 0.000 0.492 139 G N 0.984 109.789 108.800 0.007 0.000 2.179 139 G HA2 -0.226 3.748 3.960 0.023 0.000 0.220 139 G HA3 -0.226 3.748 3.960 0.023 0.000 0.220 139 G C 0.463 175.446 174.900 0.138 0.000 0.990 139 G CA 0.037 45.183 45.100 0.075 0.000 0.646 139 G HN 0.443 nan 8.290 nan 0.000 0.517 140 A N -0.166 122.682 122.820 0.047 0.000 2.371 140 A HA 0.787 5.120 4.320 0.023 0.000 0.257 140 A C 0.106 177.638 177.584 -0.087 0.000 1.089 140 A CA 0.405 52.447 52.037 0.009 0.000 0.794 140 A CB 0.763 19.748 19.000 -0.025 0.000 1.029 140 A HN 1.434 nan 8.150 nan 0.000 0.488 141 I N 0.569 121.052 120.570 -0.145 0.000 2.647 141 I HA 0.554 4.737 4.170 0.023 0.000 0.295 141 I C -0.922 175.089 176.117 -0.177 0.000 1.078 141 I CA -0.620 60.495 61.300 -0.308 0.000 1.048 141 I CB 1.769 39.404 38.000 -0.608 0.000 1.239 141 I HN 0.698 nan 8.210 nan 0.000 0.421 142 K N 7.585 127.882 120.400 -0.172 0.000 2.464 142 K HA 0.512 4.845 4.320 0.023 0.000 0.253 142 K C -1.428 175.115 176.600 -0.096 0.000 0.933 142 K CA -0.844 55.382 56.287 -0.101 0.000 0.801 142 K CB 2.466 34.918 32.500 -0.079 0.000 1.271 142 K HN 0.512 nan 8.250 nan 0.000 0.430 143 L N 2.239 123.441 121.223 -0.035 0.000 2.410 143 L HA 0.410 4.763 4.340 0.023 0.000 0.273 143 L C 0.253 177.225 176.870 0.170 0.000 1.152 143 L CA -0.116 54.721 54.840 -0.006 0.000 0.855 143 L CB 0.537 42.625 42.059 0.047 0.000 1.129 143 L HN 0.770 nan 8.230 nan 0.000 0.463 144 A N 2.286 125.163 122.820 0.095 0.000 2.530 144 A HA 0.579 4.912 4.320 0.023 0.000 0.288 144 A C -0.650 177.026 177.584 0.153 0.000 1.172 144 A CA -0.439 51.665 52.037 0.111 0.000 0.733 144 A CB 1.354 20.278 19.000 -0.126 0.000 1.320 144 A HN 0.743 nan 8.150 nan 0.000 0.419 145 D N -1.453 118.976 120.400 0.049 0.000 4.201 145 D HA -0.149 4.505 4.640 0.023 0.000 0.238 145 D C -0.867 175.403 176.300 -0.049 0.000 1.070 145 D CA 0.701 54.690 54.000 -0.017 0.000 1.208 145 D CB -0.989 39.778 40.800 -0.056 0.000 0.825 145 D HN 0.426 nan 8.370 nan 0.000 0.404 146 F N 0.807 120.669 119.950 -0.147 0.000 2.647 146 F HA 0.353 4.892 4.527 0.021 0.000 0.300 146 F C 2.233 177.947 175.800 -0.142 0.000 1.106 146 F CA 0.216 58.098 58.000 -0.197 0.000 1.313 146 F CB 0.579 39.533 39.000 -0.075 0.000 1.007 146 F HN 0.386 nan 8.300 nan 0.000 0.536 147 G N -0.023 108.780 108.800 0.005 0.000 2.450 147 G HA2 -0.205 3.768 3.960 0.023 0.000 0.220 147 G HA3 -0.205 3.768 3.960 0.023 0.000 0.220 147 G C 1.440 176.326 174.900 -0.022 0.000 1.130 147 G CA 0.725 45.831 45.100 0.010 0.000 0.760 147 G HN 0.193 nan 8.290 nan 0.000 0.557 148 L N 0.663 121.824 121.223 -0.104 0.000 2.607 148 L HA 0.498 4.852 4.340 0.023 0.000 0.228 148 L C 1.703 178.507 176.870 -0.110 0.000 1.123 148 L CA -0.823 53.959 54.840 -0.097 0.000 0.890 148 L CB -0.628 41.365 42.059 -0.110 0.000 1.103 148 L HN 0.232 nan 8.230 nan 0.000 0.468 149 A N -0.040 122.702 122.820 -0.130 0.000 2.296 149 A HA 0.577 4.911 4.320 0.023 0.000 0.264 149 A C 0.366 177.961 177.584 0.018 0.000 1.097 149 A CA -0.219 51.779 52.037 -0.065 0.000 0.811 149 A CB 0.598 19.619 19.000 0.035 0.000 1.072 149 A HN 0.251 nan 8.150 nan 0.000 0.495 150 R N -0.574 119.956 120.500 0.050 0.000 2.584 150 R HA 0.511 4.864 4.340 0.023 0.000 0.276 150 R C -1.041 175.278 176.300 0.032 0.000 1.046 150 R CA -0.395 55.701 56.100 -0.007 0.000 0.906 150 R CB 2.022 32.244 30.300 -0.130 0.000 1.215 150 R HN 0.973 nan 8.270 nan 0.000 0.449 151 A N 4.471 127.279 122.820 -0.020 0.000 2.354 151 A HA 0.422 4.755 4.320 0.023 0.000 0.281 151 A C -0.335 177.204 177.584 -0.075 0.000 1.174 151 A CA -0.308 51.698 52.037 -0.052 0.000 0.828 151 A CB -0.207 18.756 19.000 -0.062 0.000 1.099 151 A HN 0.530 nan 8.150 nan 0.000 0.516 152 F N 1.643 121.540 119.950 -0.089 0.000 2.497 152 F HA 0.867 5.406 4.527 0.020 0.000 0.331 152 F C 0.525 176.353 175.800 0.046 0.000 1.060 152 F CA -0.779 57.187 58.000 -0.057 0.000 0.989 152 F CB 0.851 39.852 39.000 0.002 0.000 1.245 152 F HN 0.616 nan 8.300 nan 0.000 0.486 153 G N -0.133 108.882 108.800 0.359 0.000 2.597 153 G HA2 0.603 4.577 3.960 0.023 0.000 0.317 153 G HA3 0.603 4.577 3.960 0.023 0.000 0.317 153 G C -1.910 173.158 174.900 0.281 0.000 1.230 153 G CA -1.097 44.118 45.100 0.192 0.000 0.996 153 G HN 0.684 nan 8.290 nan 0.000 0.490 154 V N 2.122 122.119 119.914 0.139 0.000 2.407 154 V HA 0.389 4.522 4.120 0.023 0.000 0.291 154 V C -1.661 174.452 176.094 0.032 0.000 1.018 154 V CA -1.037 61.331 62.300 0.112 0.000 0.842 154 V CB 1.014 32.892 31.823 0.093 0.000 0.996 154 V HN 0.769 nan 8.190 nan 0.000 0.426 155 P HA 0.403 nan 4.420 nan 0.000 0.274 155 P C -0.249 177.015 177.300 -0.060 0.000 1.246 155 P CA -0.352 62.711 63.100 -0.061 0.000 0.795 155 P CB 0.657 32.259 31.700 -0.163 0.000 1.006 156 V N -0.981 118.868 119.914 -0.109 0.000 2.999 156 V HA 0.237 4.370 4.120 0.023 0.000 0.307 156 V C 0.590 176.506 176.094 -0.297 0.000 1.084 156 V CA -0.371 61.879 62.300 -0.083 0.000 1.155 156 V CB -0.059 31.697 31.823 -0.112 0.000 0.975 156 V HN 0.420 nan 8.190 nan 0.000 0.490 157 R N 1.417 121.711 120.500 -0.343 0.000 2.606 157 R HA 0.469 4.822 4.340 0.023 0.000 0.249 157 R C -0.035 175.882 176.300 -0.639 0.000 1.127 157 R CA -0.680 55.239 56.100 -0.301 0.000 1.133 157 R CB 0.905 31.098 30.300 -0.179 0.000 1.243 157 R HN 0.837 nan 8.270 nan 0.000 0.558 158 T N 2.060 116.434 114.554 -0.301 0.000 2.817 158 T HA 0.171 4.535 4.350 0.023 0.000 0.295 158 T C -0.670 173.779 174.700 -0.418 0.000 0.958 158 T CA 0.501 62.368 62.100 -0.389 0.000 1.157 158 T CB -0.087 68.645 68.868 -0.227 0.000 0.898 158 T HN 0.196 nan 8.240 nan 0.000 0.536 162 E N 1.616 121.727 120.200 -0.148 0.000 2.223 162 E HA -0.219 4.144 4.350 0.023 0.000 0.249 162 E C 0.672 177.028 176.600 -0.407 0.000 1.008 162 E CA 2.319 58.577 56.400 -0.237 0.000 0.975 162 E CB -0.654 28.997 29.700 -0.082 0.000 0.901 162 E HN 0.181 nan 8.360 nan 0.000 0.537 163 V N -3.325 116.429 119.914 -0.266 0.000 3.130 163 V HA 0.592 4.725 4.120 0.023 0.000 0.310 163 V C -0.294 175.721 176.094 -0.132 0.000 1.158 163 V CA -1.035 61.181 62.300 -0.141 0.000 1.029 163 V CB 1.952 33.710 31.823 -0.108 0.000 1.057 163 V HN 0.523 nan 8.190 nan 0.000 0.436 164 V N -0.689 119.188 119.914 -0.062 0.000 3.424 164 V HA -0.148 3.985 4.120 0.023 0.000 0.491 164 V C 0.364 176.480 176.094 0.037 0.000 0.682 164 V CA 0.484 62.787 62.300 0.004 0.000 2.038 164 V CB -1.524 30.317 31.823 0.029 0.000 2.479 164 V HN 1.351 nan 8.190 nan 0.000 0.504 165 T N 5.867 120.470 114.554 0.081 0.000 2.905 165 T HA 0.162 4.526 4.350 0.023 0.000 0.299 165 T C 1.109 175.900 174.700 0.152 0.000 1.024 165 T CA 0.560 62.713 62.100 0.089 0.000 1.151 165 T CB 0.693 69.629 68.868 0.113 0.000 0.987 165 T HN 0.946 nan 8.240 nan 0.000 0.535 166 L N 3.721 124.975 121.223 0.052 0.000 2.021 166 L HA -0.118 4.235 4.340 0.023 0.000 0.215 166 L C 1.850 178.860 176.870 0.233 0.000 1.074 166 L CA 1.985 56.884 54.840 0.098 0.000 0.760 166 L CB -0.710 41.391 42.059 0.070 0.000 0.889 166 L HN 0.761 nan 8.230 nan 0.000 0.433 167 W N -1.075 120.199 121.300 -0.044 0.000 2.387 167 W HA -0.164 4.510 4.660 0.024 0.000 0.272 167 W C 1.891 178.184 176.519 -0.377 0.000 1.224 167 W CA 0.798 57.984 57.345 -0.265 0.000 1.210 167 W CB -1.117 28.039 29.460 -0.507 0.000 1.125 167 W HN 0.311 nan 8.180 nan 0.000 0.572 168 Y N -1.087 119.445 120.300 0.387 0.000 2.531 168 Y HA 0.256 4.819 4.550 0.021 0.000 0.249 168 Y C 1.237 177.371 175.900 0.390 0.000 1.168 168 Y CA -0.602 57.717 58.100 0.365 0.000 1.226 168 Y CB -0.252 38.350 38.460 0.237 0.000 1.177 168 Y HN -0.330 nan 8.280 nan 0.000 0.527 169 R N 1.762 122.462 120.500 0.332 0.000 2.308 169 R HA 0.614 4.967 4.340 0.023 0.000 0.305 169 R C 0.024 176.250 176.300 -0.123 0.000 1.053 169 R CA -0.302 55.869 56.100 0.119 0.000 0.957 169 R CB 0.576 30.895 30.300 0.032 0.000 1.022 169 R HN 0.187 nan 8.270 nan 0.000 0.461 170 A N 5.881 128.503 122.820 -0.331 0.000 2.386 170 A HA 0.258 4.592 4.320 0.023 0.000 0.248 170 A C -1.642 175.571 177.584 -0.619 0.000 1.082 170 A CA -1.378 50.113 52.037 -0.912 0.000 0.789 170 A CB 0.189 18.919 19.000 -0.451 0.000 1.025 170 A HN 0.740 nan 8.150 nan 0.000 0.490 171 P HA -0.183 nan 4.420 nan 0.000 0.220 171 P C 1.018 178.427 177.300 0.182 0.000 1.148 171 P CA 1.482 64.485 63.100 -0.160 0.000 0.803 171 P CB 0.066 31.808 31.700 0.070 0.000 0.782 172 E N 0.540 120.852 120.200 0.187 0.000 2.204 172 E HA -0.115 4.248 4.350 0.023 0.000 0.194 172 E C 2.030 178.760 176.600 0.217 0.000 0.989 172 E CA 0.901 57.514 56.400 0.355 0.000 0.824 172 E CB -1.128 28.792 29.700 0.365 0.000 0.756 172 E HN 0.300 nan 8.360 nan 0.000 0.477 173 I N 1.086 121.714 120.570 0.096 0.000 2.233 173 I HA -0.207 3.976 4.170 0.023 0.000 0.243 173 I C 2.709 178.946 176.117 0.201 0.000 1.093 173 I CA 0.717 62.089 61.300 0.119 0.000 1.380 173 I CB -0.301 37.647 38.000 -0.087 0.000 1.067 173 I HN -0.021 nan 8.210 nan 0.000 0.413 174 L N 0.334 121.610 121.223 0.088 0.000 2.081 174 L HA -0.213 4.141 4.340 0.023 0.000 0.212 174 L C 2.156 179.107 176.870 0.135 0.000 1.080 174 L CA 1.390 56.281 54.840 0.085 0.000 0.754 174 L CB -0.407 41.639 42.059 -0.021 0.000 0.893 174 L HN 0.301 nan 8.230 nan 0.000 0.433 175 L N -0.700 120.623 121.223 0.166 0.000 2.592 175 L HA 0.194 4.547 4.340 0.023 0.000 0.227 175 L C 1.258 178.185 176.870 0.095 0.000 1.127 175 L CA 0.375 55.316 54.840 0.168 0.000 0.884 175 L CB -0.192 41.982 42.059 0.191 0.000 1.065 175 L HN 0.425 nan 8.230 nan 0.000 0.457 176 G N -0.157 108.691 108.800 0.081 0.000 2.160 176 G HA2 -0.300 3.674 3.960 0.023 0.000 0.244 176 G HA3 -0.300 3.674 3.960 0.023 0.000 0.244 176 G C 0.294 175.180 174.900 -0.022 0.000 1.022 176 G CA 0.028 45.097 45.100 -0.052 0.000 0.741 176 G HN 0.334 nan 8.290 nan 0.000 0.508 177 C N 0.140 119.485 119.300 0.075 0.000 2.611 177 C HA 0.342 4.815 4.460 0.023 0.000 0.416 177 C C 2.410 177.400 174.990 -0.000 0.000 1.366 177 C CA 0.902 59.958 59.018 0.065 0.000 1.761 177 C CB 0.442 28.289 27.740 0.177 0.000 2.619 177 C HN 0.684 nan 8.230 nan 0.000 0.606 178 K N 2.406 122.714 120.400 -0.154 0.000 2.152 178 K HA -0.101 4.233 4.320 0.023 0.000 0.206 178 K C -0.464 175.850 176.600 -0.476 0.000 1.048 178 K CA 1.596 57.642 56.287 -0.402 0.000 0.933 178 K CB 0.005 32.109 32.500 -0.660 0.000 0.721 178 K HN 0.758 nan 8.250 nan 0.000 0.447 179 Y N -0.425 119.849 120.300 -0.044 0.000 2.462 179 Y HA 0.300 4.863 4.550 0.022 0.000 0.346 179 Y C -0.611 175.299 175.900 0.018 0.000 0.976 179 Y CA -1.493 56.529 58.100 -0.129 0.000 1.044 179 Y CB 1.501 39.896 38.460 -0.108 0.000 1.230 179 Y HN 0.003 nan 8.280 nan 0.000 0.455 180 Y N -1.113 119.290 120.300 0.171 0.000 2.581 180 Y HA 0.885 5.447 4.550 0.020 0.000 0.345 180 Y C -0.513 175.421 175.900 0.058 0.000 1.036 180 Y CA -1.321 56.851 58.100 0.120 0.000 1.042 180 Y CB 1.775 40.309 38.460 0.124 0.000 1.289 180 Y HN 0.530 nan 8.280 nan 0.000 0.471 181 S N -0.818 115.025 115.700 0.238 0.000 3.359 181 S HA 0.317 4.800 4.470 0.023 0.000 0.323 181 S C 0.941 175.472 174.600 -0.114 0.000 1.143 181 S CA -0.048 58.123 58.200 -0.047 0.000 0.989 181 S CB 0.512 63.633 63.200 -0.132 0.000 1.375 181 S HN 1.060 nan 8.310 nan 0.000 0.728 182 T N 0.807 115.145 114.554 -0.359 0.000 2.803 182 T HA -0.046 4.317 4.350 0.023 0.000 0.269 182 T C 1.840 176.479 174.700 -0.103 0.000 1.052 182 T CA 1.650 63.451 62.100 -0.499 0.000 1.136 182 T CB -1.056 67.379 68.868 -0.722 0.000 0.864 182 T HN 0.772 nan 8.240 nan 0.000 0.467 183 A N 1.916 124.729 122.820 -0.012 0.000 2.032 183 A HA -0.022 4.312 4.320 0.023 0.000 0.221 183 A C 2.729 180.409 177.584 0.159 0.000 1.165 183 A CA 1.992 54.084 52.037 0.091 0.000 0.645 183 A CB -1.232 17.809 19.000 0.068 0.000 0.807 183 A HN 0.899 nan 8.150 nan 0.000 0.453 184 V N -2.232 117.761 119.914 0.131 0.000 2.515 184 V HA -0.190 3.944 4.120 0.023 0.000 0.250 184 V C 1.693 177.915 176.094 0.213 0.000 1.058 184 V CA 2.447 64.827 62.300 0.134 0.000 1.064 184 V CB -0.727 31.095 31.823 -0.002 0.000 0.675 184 V HN 0.399 nan 8.190 nan 0.000 0.461 185 D N 0.361 120.896 120.400 0.225 0.000 2.194 185 D HA 0.007 4.660 4.640 0.023 0.000 0.204 185 D C 2.215 178.649 176.300 0.224 0.000 0.964 185 D CA 1.181 55.324 54.000 0.239 0.000 0.846 185 D CB -0.024 40.971 40.800 0.325 0.000 0.962 185 D HN 0.405 nan 8.370 nan 0.000 0.490 186 I N 0.519 121.239 120.570 0.250 0.000 2.226 186 I HA -0.223 3.961 4.170 0.023 0.000 0.245 186 I C 2.382 178.630 176.117 0.218 0.000 1.100 186 I CA 0.737 62.159 61.300 0.204 0.000 1.374 186 I CB -0.966 37.149 38.000 0.191 0.000 1.057 186 I HN 0.278 nan 8.210 nan 0.000 0.413 187 W N 2.158 123.521 121.300 0.104 0.000 2.317 187 W HA -0.289 4.385 4.660 0.024 0.000 0.318 187 W C 2.617 179.235 176.519 0.164 0.000 1.227 187 W CA 2.215 59.629 57.345 0.115 0.000 1.269 187 W CB -0.356 29.158 29.460 0.090 0.000 1.155 187 W HN 0.124 nan 8.180 nan 0.000 0.484 188 S N 1.257 117.191 115.700 0.390 0.000 2.359 188 S HA -0.218 4.265 4.470 0.023 0.000 0.224 188 S C 1.960 176.670 174.600 0.184 0.000 1.035 188 S CA 1.664 60.062 58.200 0.329 0.000 1.018 188 S CB -0.882 62.475 63.200 0.262 0.000 0.876 188 S HN 0.274 nan 8.310 nan 0.000 0.448 189 L N 1.018 122.310 121.223 0.115 0.000 2.083 189 L HA -0.092 4.262 4.340 0.023 0.000 0.209 189 L C 2.767 179.698 176.870 0.102 0.000 1.083 189 L CA 1.193 56.081 54.840 0.080 0.000 0.752 189 L CB -1.304 40.786 42.059 0.051 0.000 0.899 189 L HN 0.452 nan 8.230 nan 0.000 0.433 190 G N -0.487 108.340 108.800 0.045 0.000 2.446 190 G HA2 -0.278 3.695 3.960 0.023 0.000 0.217 190 G HA3 -0.278 3.695 3.960 0.023 0.000 0.217 190 G C 1.633 176.503 174.900 -0.051 0.000 1.168 190 G CA 1.038 46.133 45.100 -0.009 0.000 0.771 190 G HN 0.417 nan 8.290 nan 0.000 0.551 191 C N 0.288 119.534 119.300 -0.090 0.000 2.413 191 C HA -0.004 4.469 4.460 0.023 0.000 0.276 191 C C 2.849 177.904 174.990 0.108 0.000 1.248 191 C CA 0.604 59.604 59.018 -0.030 0.000 1.742 191 C CB -1.043 26.780 27.740 0.138 0.000 2.017 191 C HN 0.474 nan 8.230 nan 0.000 0.481 192 I N -0.140 120.551 120.570 0.201 0.000 2.315 192 I HA -0.163 4.021 4.170 0.023 0.000 0.248 192 I C 2.425 178.673 176.117 0.218 0.000 1.117 192 I CA 1.213 62.632 61.300 0.198 0.000 1.404 192 I CB -0.515 37.554 38.000 0.115 0.000 1.071 192 I HN 0.231 nan 8.210 nan 0.000 0.419 193 F N 2.250 122.210 119.950 0.018 0.000 2.069 193 F HA -0.275 4.265 4.527 0.022 0.000 0.298 193 F C 2.493 178.268 175.800 -0.042 0.000 1.113 193 F CA 1.462 59.463 58.000 0.002 0.000 1.214 193 F CB -1.009 37.965 39.000 -0.042 0.000 0.978 193 F HN 0.055 nan 8.300 nan 0.000 0.474 194 A N -0.095 122.639 122.820 -0.143 0.000 1.908 194 A HA -0.281 4.053 4.320 0.023 0.000 0.218 194 A C 2.292 179.782 177.584 -0.156 0.000 1.181 194 A CA 1.939 53.790 52.037 -0.310 0.000 0.627 194 A CB -1.150 17.618 19.000 -0.387 0.000 0.818 194 A HN 0.585 nan 8.150 nan 0.000 0.445 195 E N -0.781 119.390 120.200 -0.048 0.000 2.110 195 E HA -0.179 4.184 4.350 0.023 0.000 0.193 195 E C 2.074 178.709 176.600 0.058 0.000 0.988 195 E CA 1.269 57.674 56.400 0.009 0.000 0.804 195 E CB -0.195 29.568 29.700 0.105 0.000 0.745 195 E HN 0.663 nan 8.360 nan 0.000 0.458 196 M N -0.046 119.631 119.600 0.127 0.000 2.108 196 M HA -0.180 4.314 4.480 0.023 0.000 0.261 196 M C 2.260 178.624 176.300 0.107 0.000 1.066 196 M CA 1.108 56.511 55.300 0.171 0.000 1.107 196 M CB -0.045 32.723 32.600 0.279 0.000 1.356 196 M HN 0.109 nan 8.290 nan 0.000 0.406 197 V N -0.102 119.845 119.914 0.054 0.000 2.358 197 V HA -0.209 3.924 4.120 0.023 0.000 0.246 197 V C 2.491 178.555 176.094 -0.050 0.000 1.047 197 V CA 2.278 64.571 62.300 -0.012 0.000 1.035 197 V CB -1.133 30.622 31.823 -0.113 0.000 0.658 197 V HN 0.643 nan 8.190 nan 0.000 0.452 198 T N -3.637 110.871 114.554 -0.076 0.000 3.037 198 T HA 0.093 4.456 4.350 0.023 0.000 0.252 198 T C 1.196 175.859 174.700 -0.061 0.000 1.073 198 T CA 0.320 62.365 62.100 -0.092 0.000 1.091 198 T CB -0.008 68.775 68.868 -0.143 0.000 0.935 198 T HN 0.372 nan 8.240 nan 0.000 0.488 199 R N 0.744 121.226 120.500 -0.030 0.000 3.951 199 R HA -0.142 4.211 4.340 0.023 0.000 0.352 199 R C -0.137 176.156 176.300 -0.013 0.000 1.178 199 R CA 1.162 57.258 56.100 -0.006 0.000 0.949 199 R CB -1.654 28.637 30.300 -0.016 0.000 1.452 199 R HN 0.817 nan 8.270 nan 0.000 0.540 200 R N -1.044 119.427 120.500 -0.049 0.000 2.771 200 R HA 0.770 5.124 4.340 0.023 0.000 0.274 200 R C -0.778 175.448 176.300 -0.123 0.000 0.987 200 R CA -0.408 55.648 56.100 -0.074 0.000 0.908 200 R CB 1.545 31.776 30.300 -0.116 0.000 1.213 200 R HN 0.041 nan 8.270 nan 0.000 0.468 201 A N 2.293 125.014 122.820 -0.166 0.000 2.511 201 A HA 0.123 4.456 4.320 0.023 0.000 0.242 201 A C 0.858 178.193 177.584 -0.415 0.000 1.069 201 A CA -0.585 51.298 52.037 -0.256 0.000 0.763 201 A CB 0.312 19.037 19.000 -0.458 0.000 1.001 201 A HN 0.784 nan 8.150 nan 0.000 0.498 202 L N 2.085 123.027 121.223 -0.468 0.000 2.027 202 L HA 0.095 4.448 4.340 0.023 0.000 0.206 202 L C 0.146 176.498 176.870 -0.864 0.000 1.074 202 L CA 1.906 56.298 54.840 -0.746 0.000 0.745 202 L CB -0.339 41.125 42.059 -0.992 0.000 0.898 202 L HN 0.604 nan 8.230 nan 0.000 0.433 203 F N 0.985 120.721 119.950 -0.357 0.000 2.550 203 F HA 0.402 4.943 4.527 0.023 0.000 0.348 203 F C -2.153 173.286 175.800 -0.603 0.000 1.219 203 F CA -2.642 55.152 58.000 -0.345 0.000 1.203 203 F CB 0.279 39.186 39.000 -0.154 0.000 1.436 203 F HN 0.003 nan 8.300 nan 0.000 0.541 204 P HA 0.186 nan 4.420 nan 0.000 0.231 204 P C 0.571 177.500 177.300 -0.619 0.000 1.811 204 P CA 0.238 62.446 63.100 -1.488 0.000 1.051 204 P CB 0.563 31.399 31.700 -1.441 0.000 1.951 205 G N 1.245 109.910 108.800 -0.225 0.000 2.572 205 G HA2 0.116 4.090 3.960 0.023 0.000 0.261 205 G HA3 0.116 4.090 3.960 0.023 0.000 0.261 205 G C 0.248 175.286 174.900 0.229 0.000 1.197 205 G CA -0.281 44.839 45.100 0.034 0.000 0.870 205 G HN 0.219 nan 8.290 nan 0.000 0.548 206 D N -1.404 119.067 120.400 0.117 0.000 2.469 206 D HA 0.162 4.816 4.640 0.023 0.000 0.213 206 D C 0.804 177.136 176.300 0.054 0.000 1.135 206 D CA 0.506 54.578 54.000 0.120 0.000 0.834 206 D CB 0.787 41.638 40.800 0.085 0.000 1.009 206 D HN 0.458 nan 8.370 nan 0.000 0.507 207 S N -1.309 114.401 115.700 0.017 0.000 2.615 207 S HA 0.298 4.782 4.470 0.023 0.000 0.269 207 S C 0.702 175.269 174.600 -0.056 0.000 1.161 207 S CA -0.725 57.462 58.200 -0.021 0.000 0.817 207 S CB 2.118 65.291 63.200 -0.045 0.000 1.131 207 S HN -0.181 nan 8.310 nan 0.000 0.467 208 E N -0.107 120.053 120.200 -0.066 0.000 2.077 208 E HA -0.117 4.246 4.350 0.023 0.000 0.193 208 E C 1.584 178.061 176.600 -0.205 0.000 0.989 208 E CA 1.394 57.739 56.400 -0.093 0.000 0.800 208 E CB -0.270 29.401 29.700 -0.048 0.000 0.746 208 E HN 0.560 nan 8.360 nan 0.000 0.452 209 I N 1.502 121.914 120.570 -0.264 0.000 2.315 209 I HA -0.215 3.968 4.170 0.023 0.000 0.248 209 I C 1.877 177.589 176.117 -0.674 0.000 1.117 209 I CA 1.440 62.418 61.300 -0.537 0.000 1.404 209 I CB -0.054 37.633 38.000 -0.523 0.000 1.071 209 I HN -0.030 nan 8.210 nan 0.000 0.419 210 D N -0.526 119.656 120.400 -0.364 0.000 2.117 210 D HA -0.263 4.390 4.640 0.023 0.000 0.198 210 D C 2.142 178.317 176.300 -0.207 0.000 0.982 210 D CA 1.215 55.076 54.000 -0.233 0.000 0.828 210 D CB -0.077 40.664 40.800 -0.099 0.000 0.967 210 D HN 0.337 nan 8.370 nan 0.000 0.464 211 Q N 0.099 119.789 119.800 -0.184 0.000 2.030 211 Q HA -0.111 4.242 4.340 0.023 0.000 0.204 211 Q C 2.283 178.105 176.000 -0.295 0.000 0.986 211 Q CA 1.457 57.165 55.803 -0.158 0.000 0.843 211 Q CB -0.588 28.102 28.738 -0.081 0.000 0.904 211 Q HN 0.409 nan 8.270 nan 0.000 0.420 212 L N -0.657 120.313 121.223 -0.420 0.000 2.012 212 L HA -0.197 4.157 4.340 0.023 0.000 0.210 212 L C 2.190 178.574 176.870 -0.811 0.000 1.073 212 L CA 1.138 55.560 54.840 -0.697 0.000 0.748 212 L CB -0.471 41.108 42.059 -0.801 0.000 0.891 212 L HN 0.295 nan 8.230 nan 0.000 0.431 213 F N 0.136 119.695 119.950 -0.651 0.000 2.186 213 F HA -0.144 4.397 4.527 0.024 0.000 0.299 213 F C 2.694 178.182 175.800 -0.520 0.000 1.090 213 F CA 1.007 58.715 58.000 -0.488 0.000 1.307 213 F CB -0.978 37.907 39.000 -0.192 0.000 1.019 213 F HN 0.028 nan 8.300 nan 0.000 0.489 214 R N 0.164 120.548 120.500 -0.192 0.000 2.081 214 R HA -0.142 4.212 4.340 0.023 0.000 0.235 214 R C 2.273 178.499 176.300 -0.123 0.000 1.131 214 R CA 1.538 57.545 56.100 -0.156 0.000 0.960 214 R CB -0.586 29.679 30.300 -0.058 0.000 0.856 214 R HN 0.256 nan 8.270 nan 0.000 0.436 215 I N 0.149 120.521 120.570 -0.330 0.000 2.142 215 I HA -0.292 3.892 4.170 0.023 0.000 0.240 215 I C 1.893 178.090 176.117 0.133 0.000 1.078 215 I CA 1.232 62.261 61.300 -0.451 0.000 1.343 215 I CB -0.335 37.348 38.000 -0.529 0.000 1.046 215 I HN 0.032 nan 8.210 nan 0.000 0.405 216 F N 1.235 121.219 119.950 0.056 0.000 2.126 216 F HA -0.187 4.353 4.527 0.022 0.000 0.299 216 F C 2.648 178.473 175.800 0.042 0.000 1.096 216 F CA 1.281 59.394 58.000 0.189 0.000 1.255 216 F CB -1.261 37.929 39.000 0.317 0.000 0.997 216 F HN 0.026 nan 8.300 nan 0.000 0.479 217 R N -0.799 119.600 120.500 -0.168 0.000 2.189 217 R HA -0.086 4.268 4.340 0.023 0.000 0.223 217 R C 1.950 178.203 176.300 -0.078 0.000 1.092 217 R CA 1.620 57.471 56.100 -0.415 0.000 0.989 217 R CB -0.441 29.448 30.300 -0.684 0.000 0.876 217 R HN 0.244 nan 8.270 nan 0.000 0.457 218 T N 0.268 114.862 114.554 0.067 0.000 2.953 218 T HA 0.116 4.480 4.350 0.023 0.000 0.247 218 T C 1.536 176.339 174.700 0.170 0.000 1.029 218 T CA 0.597 62.767 62.100 0.117 0.000 1.144 218 T CB 0.230 69.264 68.868 0.276 0.000 0.870 218 T HN 0.093 nan 8.240 nan 0.000 0.446 219 L N 0.471 121.859 121.223 0.276 0.000 2.640 219 L HA 0.420 4.773 4.340 0.023 0.000 0.230 219 L C 1.045 178.167 176.870 0.419 0.000 1.123 219 L CA -0.303 54.731 54.840 0.323 0.000 0.900 219 L CB -0.138 42.049 42.059 0.213 0.000 1.146 219 L HN 0.429 nan 8.230 nan 0.000 0.484 220 G N 0.348 109.375 108.800 0.380 0.000 2.719 220 G HA2 -0.189 3.785 3.960 0.023 0.000 0.686 220 G HA3 -0.189 3.785 3.960 0.023 0.000 0.686 220 G C -0.290 174.763 174.900 0.256 0.000 1.201 220 G CA -0.866 44.424 45.100 0.316 0.000 0.768 220 G HN -0.066 nan 8.290 nan 0.000 0.629 221 T N 4.642 119.249 114.554 0.089 0.000 2.834 221 T HA 0.480 4.843 4.350 0.023 0.000 0.298 221 T C -1.432 173.044 174.700 -0.373 0.000 0.966 221 T CA 0.128 62.008 62.100 -0.367 0.000 1.141 221 T CB 1.155 69.859 68.868 -0.272 0.000 0.905 221 T HN 0.630 nan 8.240 nan 0.000 0.535 222 P HA 0.261 nan 4.420 nan 0.000 0.276 222 P C -0.842 176.327 177.300 -0.219 0.000 1.230 222 P CA -0.468 62.352 63.100 -0.467 0.000 0.776 222 P CB 0.839 32.113 31.700 -0.710 0.000 0.888 223 D N 1.041 121.376 120.400 -0.108 0.000 2.621 223 D HA 0.151 4.804 4.640 0.023 0.000 0.255 223 D C 0.920 177.178 176.300 -0.069 0.000 1.122 223 D CA -0.636 53.310 54.000 -0.089 0.000 1.096 223 D CB 0.381 41.152 40.800 -0.048 0.000 1.282 223 D HN 0.137 nan 8.370 nan 0.000 0.619 224 E N -0.502 119.645 120.200 -0.089 0.000 2.204 224 E HA -0.066 4.298 4.350 0.023 0.000 0.195 224 E C 1.997 178.607 176.600 0.017 0.000 0.990 224 E CA 0.590 56.953 56.400 -0.062 0.000 0.821 224 E CB -0.140 29.510 29.700 -0.084 0.000 0.750 224 E HN 0.344 nan 8.360 nan 0.000 0.477 225 V N 0.698 120.628 119.914 0.026 0.000 2.323 225 V HA -0.158 3.976 4.120 0.023 0.000 0.244 225 V C 2.417 178.574 176.094 0.104 0.000 1.041 225 V CA 1.446 63.779 62.300 0.055 0.000 1.025 225 V CB -0.425 31.423 31.823 0.041 0.000 0.656 225 V HN 0.129 nan 8.190 nan 0.000 0.451 226 V N -1.592 118.394 119.914 0.120 0.000 2.591 226 V HA -0.035 4.098 4.120 0.023 0.000 0.249 226 V C 0.512 176.796 176.094 0.317 0.000 1.053 226 V CA 1.092 63.504 62.300 0.185 0.000 1.068 226 V CB 0.372 32.291 31.823 0.159 0.000 0.689 226 V HN 0.733 nan 8.190 nan 0.000 0.462 227 W N 2.366 123.690 121.300 0.039 0.000 2.258 227 W HA 0.501 5.173 4.660 0.021 0.000 0.287 227 W C -3.162 173.357 176.519 -0.001 0.000 1.024 227 W CA -3.359 54.019 57.345 0.055 0.000 1.377 227 W CB 0.440 29.922 29.460 0.036 0.000 1.351 227 W HN 0.110 nan 8.180 nan 0.000 0.334 228 P HA 0.213 nan 4.420 nan 0.000 0.261 228 P C 0.908 178.218 177.300 0.017 0.000 1.183 228 P CA 2.549 65.714 63.100 0.108 0.000 0.761 228 P CB 0.706 32.478 31.700 0.119 0.000 0.785 229 G N 1.899 110.620 108.800 -0.132 0.000 2.195 229 G HA2 -0.315 3.658 3.960 0.023 0.000 0.246 229 G HA3 -0.315 3.658 3.960 0.023 0.000 0.246 229 G C 1.041 175.672 174.900 -0.448 0.000 0.984 229 G CA 0.133 45.102 45.100 -0.217 0.000 0.633 229 G HN 0.498 nan 8.290 nan 0.000 0.525 230 V N 1.846 121.341 119.914 -0.698 0.000 2.380 230 V HA -0.160 3.973 4.120 0.023 0.000 0.251 230 V C 3.068 178.603 176.094 -0.933 0.000 1.063 230 V CA 3.988 65.692 62.300 -0.993 0.000 1.055 230 V CB -0.514 30.652 31.823 -1.095 0.000 0.657 230 V HN 1.129 nan 8.190 nan 0.000 0.455 231 T N -3.664 110.321 114.554 -0.948 0.000 3.072 231 T HA -0.034 4.330 4.350 0.023 0.000 0.266 231 T C 1.546 175.895 174.700 -0.585 0.000 1.127 231 T CA 1.320 62.675 62.100 -1.241 0.000 1.107 231 T CB -0.137 68.257 68.868 -0.791 0.000 0.910 231 T HN 0.451 nan 8.240 nan 0.000 0.513 232 S N 0.613 116.077 115.700 -0.394 0.000 2.540 232 S HA 0.415 4.899 4.470 0.023 0.000 0.218 232 S C 0.560 175.066 174.600 -0.157 0.000 0.977 232 S CA -0.392 57.683 58.200 -0.208 0.000 0.918 232 S CB -0.265 62.835 63.200 -0.165 0.000 0.806 232 S HN 0.511 nan 8.310 nan 0.000 0.496 233 M N 2.015 121.500 119.600 -0.191 0.000 2.243 233 M HA 0.162 4.656 4.480 0.023 0.000 0.341 233 M C -1.642 174.642 176.300 -0.026 0.000 1.130 233 M CA -1.831 53.404 55.300 -0.110 0.000 1.162 233 M CB 0.073 32.584 32.600 -0.147 0.000 1.497 233 M HN -0.136 nan 8.290 nan 0.000 0.456 234 P HA -0.191 nan 4.420 nan 0.000 0.216 234 P C 0.111 177.407 177.300 -0.007 0.000 1.154 234 P CA 1.466 64.545 63.100 -0.034 0.000 0.865 234 P CB 0.155 31.818 31.700 -0.062 0.000 0.789 235 D N -3.417 117.002 120.400 0.032 0.000 2.424 235 D HA 0.046 4.699 4.640 0.023 0.000 0.220 235 D C 0.111 176.482 176.300 0.119 0.000 1.150 235 D CA -0.287 53.749 54.000 0.061 0.000 0.831 235 D CB -0.386 40.459 40.800 0.074 0.000 0.981 235 D HN 0.227 nan 8.370 nan 0.000 0.500 236 Y N 1.896 122.172 120.300 -0.040 0.000 2.346 236 Y HA 0.227 4.790 4.550 0.021 0.000 0.330 236 Y C -0.212 175.416 175.900 -0.454 0.000 1.178 236 Y CA -0.057 57.958 58.100 -0.142 0.000 1.331 236 Y CB 0.549 38.934 38.460 -0.124 0.000 1.253 236 Y HN -0.369 nan 8.280 nan 0.000 0.529 237 K N 7.678 126.971 120.400 -1.844 0.000 2.426 237 K HA 0.311 4.645 4.320 0.023 0.000 0.254 237 K C -2.223 173.580 176.600 -1.328 0.000 0.936 237 K CA -1.862 53.647 56.287 -1.296 0.000 0.801 237 K CB 1.920 33.794 32.500 -1.044 0.000 1.139 237 K HN 0.343 nan 8.250 nan 0.000 0.424 238 P HA -0.196 nan 4.420 nan 0.000 0.221 238 P C 0.662 177.811 177.300 -0.252 0.000 1.145 238 P CA 1.065 64.006 63.100 -0.266 0.000 0.795 238 P CB 0.219 31.869 31.700 -0.083 0.000 0.775 239 S N -2.477 113.057 115.700 -0.278 0.000 2.561 239 S HA -0.007 4.477 4.470 0.023 0.000 0.225 239 S C 0.654 175.235 174.600 -0.032 0.000 0.977 239 S CA -0.248 57.870 58.200 -0.135 0.000 0.926 239 S CB -1.143 62.007 63.200 -0.084 0.000 0.769 239 S HN -0.157 nan 8.310 nan 0.000 0.533 240 F N 3.750 123.603 119.950 -0.161 0.000 2.623 240 F HA 0.287 4.827 4.527 0.021 0.000 0.383 240 F C -1.964 173.665 175.800 -0.285 0.000 1.077 240 F CA -2.481 55.455 58.000 -0.107 0.000 1.268 240 F CB -0.805 38.185 39.000 -0.017 0.000 1.053 240 F HN 0.091 nan 8.300 nan 0.000 0.571 241 P HA 0.067 nan 4.420 nan 0.000 0.269 241 P C -0.824 176.077 177.300 -0.665 0.000 1.215 241 P CA -0.146 62.499 63.100 -0.758 0.000 0.780 241 P CB 0.443 31.206 31.700 -1.562 0.000 0.898 242 K N 2.127 122.195 120.400 -0.552 0.000 2.360 242 K HA 0.194 4.528 4.320 0.023 0.000 0.235 242 K C -0.526 175.939 176.600 -0.224 0.000 1.077 242 K CA -0.322 55.795 56.287 -0.282 0.000 1.035 242 K CB 0.424 32.826 32.500 -0.164 0.000 1.623 242 K HN 0.486 nan 8.250 nan 0.000 0.462 243 W N 1.364 122.643 121.300 -0.034 0.000 2.218 243 W HA 0.239 4.912 4.660 0.022 0.000 0.326 243 W C 0.683 177.213 176.519 0.019 0.000 1.276 243 W CA -0.930 56.416 57.345 0.003 0.000 1.210 243 W CB 0.661 30.147 29.460 0.042 0.000 1.143 243 W HN 0.420 nan 8.180 nan 0.000 0.563 244 A N 3.814 126.785 122.820 0.252 0.000 2.386 244 A HA 0.279 4.612 4.320 0.023 0.000 0.248 244 A C 0.350 178.046 177.584 0.187 0.000 1.082 244 A CA -0.427 51.709 52.037 0.166 0.000 0.789 244 A CB 0.230 19.301 19.000 0.118 0.000 1.025 244 A HN 0.681 nan 8.150 nan 0.000 0.490 245 R N 1.522 122.117 120.500 0.159 0.000 2.389 245 R HA 0.137 4.490 4.340 0.023 0.000 0.295 245 R C -0.119 176.259 176.300 0.131 0.000 1.075 245 R CA -0.050 56.151 56.100 0.169 0.000 1.005 245 R CB 0.279 30.682 30.300 0.170 0.000 0.987 245 R HN 0.857 nan 8.270 nan 0.000 0.452 246 Q N 2.113 121.983 119.800 0.117 0.000 2.373 246 Q HA -0.054 4.300 4.340 0.023 0.000 0.255 246 Q C -0.529 175.522 176.000 0.084 0.000 0.980 246 Q CA -0.073 55.770 55.803 0.067 0.000 0.882 246 Q CB 0.766 29.508 28.738 0.007 0.000 1.249 246 Q HN 0.571 nan 8.270 nan 0.000 0.438 247 D N 1.716 122.150 120.400 0.056 0.000 2.662 247 D HA -0.185 4.469 4.640 0.023 0.000 0.237 247 D C 0.142 176.475 176.300 0.055 0.000 1.154 247 D CA 0.603 54.639 54.000 0.061 0.000 0.861 247 D CB 0.230 41.045 40.800 0.025 0.000 1.146 247 D HN 0.484 nan 8.370 nan 0.000 0.518 248 F N 2.720 122.654 119.950 -0.027 0.000 2.365 248 F HA -0.171 4.369 4.527 0.022 0.000 0.300 248 F C 2.484 178.238 175.800 -0.077 0.000 1.090 248 F CA 1.402 59.370 58.000 -0.053 0.000 1.408 248 F CB 0.041 39.009 39.000 -0.053 0.000 1.060 248 F HN 0.464 nan 8.300 nan 0.000 0.534 249 S N -1.104 114.613 115.700 0.030 0.000 2.555 249 S HA -0.083 4.401 4.470 0.023 0.000 0.230 249 S C 1.695 176.221 174.600 -0.122 0.000 0.978 249 S CA 0.433 58.608 58.200 -0.042 0.000 0.934 249 S CB -0.313 62.886 63.200 -0.002 0.000 0.766 249 S HN 0.256 nan 8.310 nan 0.000 0.533 250 K N 0.844 121.153 120.400 -0.153 0.000 2.352 250 K HA 0.301 4.635 4.320 0.023 0.000 0.194 250 K C 1.834 178.290 176.600 -0.240 0.000 1.038 250 K CA 0.380 56.572 56.287 -0.158 0.000 1.023 250 K CB -0.242 32.193 32.500 -0.108 0.000 0.840 250 K HN 0.348 nan 8.250 nan 0.000 0.519 251 V N 1.033 120.717 119.914 -0.382 0.000 2.270 251 V HA -0.101 4.032 4.120 0.023 0.000 0.245 251 V C 1.183 177.020 176.094 -0.429 0.000 1.043 251 V CA 1.175 63.181 62.300 -0.490 0.000 1.014 251 V CB -0.031 31.277 31.823 -0.858 0.000 0.645 251 V HN -0.110 nan 8.190 nan 0.000 0.447 252 V N 0.881 120.545 119.914 -0.417 0.000 2.383 252 V HA 0.266 4.399 4.120 0.023 0.000 0.264 252 V C -1.848 174.107 176.094 -0.232 0.000 1.001 252 V CA -0.856 61.248 62.300 -0.326 0.000 0.828 252 V CB 0.964 32.555 31.823 -0.387 0.000 1.069 252 V HN 0.318 nan 8.190 nan 0.000 0.451 253 P HA -0.060 nan 4.420 nan 0.000 0.216 253 P C -1.225 176.018 177.300 -0.096 0.000 1.150 253 P CA 1.333 64.358 63.100 -0.124 0.000 0.843 253 P CB -0.628 31.008 31.700 -0.106 0.000 0.787 254 P HA 0.040 nan 4.420 nan 0.000 0.245 254 P C 0.125 177.394 177.300 -0.053 0.000 1.212 254 P CA 0.217 63.278 63.100 -0.065 0.000 0.774 254 P CB -0.118 31.546 31.700 -0.060 0.000 0.999 255 L N 1.906 123.077 121.223 -0.087 0.000 2.367 255 L HA 0.152 4.505 4.340 0.023 0.000 0.275 255 L C 0.446 177.304 176.870 -0.020 0.000 1.129 255 L CA -0.604 54.192 54.840 -0.074 0.000 0.839 255 L CB -0.088 41.856 42.059 -0.192 0.000 1.133 255 L HN -0.040 nan 8.230 nan 0.000 0.453 256 D N 1.578 122.003 120.400 0.041 0.000 2.369 256 D HA -0.018 4.635 4.640 0.023 0.000 0.241 256 D C 0.892 177.229 176.300 0.061 0.000 1.271 256 D CA -0.017 54.023 54.000 0.065 0.000 0.942 256 D CB 0.360 41.228 40.800 0.114 0.000 1.129 256 D HN 0.680 nan 8.370 nan 0.000 0.476 257 E N -0.492 119.748 120.200 0.067 0.000 2.070 257 E HA -0.293 4.071 4.350 0.023 0.000 0.197 257 E C 1.040 177.697 176.600 0.095 0.000 1.004 257 E CA 1.616 58.056 56.400 0.066 0.000 0.805 257 E CB 0.013 29.747 29.700 0.058 0.000 0.744 257 E HN 0.468 nan 8.360 nan 0.000 0.451 258 D N -0.546 119.946 120.400 0.154 0.000 2.117 258 D HA -0.101 4.552 4.640 0.023 0.000 0.198 258 D C 1.875 178.254 176.300 0.133 0.000 0.982 258 D CA 1.275 55.432 54.000 0.262 0.000 0.828 258 D CB -0.678 40.325 40.800 0.338 0.000 0.967 258 D HN 0.376 nan 8.370 nan 0.000 0.464 259 G N 0.969 109.779 108.800 0.017 0.000 2.446 259 G HA2 -0.297 3.677 3.960 0.023 0.000 0.217 259 G HA3 -0.297 3.677 3.960 0.023 0.000 0.217 259 G C 1.741 176.479 174.900 -0.270 0.000 1.168 259 G CA 0.479 45.295 45.100 -0.474 0.000 0.771 259 G HN 0.220 nan 8.290 nan 0.000 0.551 260 R N 0.123 120.560 120.500 -0.104 0.000 2.081 260 R HA -0.052 4.302 4.340 0.023 0.000 0.235 260 R C 2.959 179.217 176.300 -0.071 0.000 1.131 260 R CA 1.361 57.460 56.100 -0.002 0.000 0.960 260 R CB -0.509 29.847 30.300 0.093 0.000 0.856 260 R HN 0.437 nan 8.270 nan 0.000 0.436 261 S N 1.044 116.718 115.700 -0.045 0.000 2.353 261 S HA -0.157 4.326 4.470 0.023 0.000 0.222 261 S C 1.941 176.475 174.600 -0.109 0.000 1.035 261 S CA 1.227 59.418 58.200 -0.015 0.000 1.025 261 S CB -0.217 63.102 63.200 0.199 0.000 0.902 261 S HN 0.225 nan 8.310 nan 0.000 0.440 262 L N 1.363 122.377 121.223 -0.348 0.000 2.017 262 L HA 0.056 4.409 4.340 0.023 0.000 0.208 262 L C 2.265 179.048 176.870 -0.145 0.000 1.073 262 L CA 1.896 56.434 54.840 -0.503 0.000 0.745 262 L CB -1.107 40.471 42.059 -0.801 0.000 0.894 262 L HN 0.480 nan 8.230 nan 0.000 0.432 263 L N -0.454 120.739 121.223 -0.049 0.000 2.012 263 L HA -0.223 4.131 4.340 0.023 0.000 0.210 263 L C 2.785 179.615 176.870 -0.067 0.000 1.073 263 L CA 2.279 57.122 54.840 0.004 0.000 0.748 263 L CB -0.971 41.012 42.059 -0.128 0.000 0.891 263 L HN 0.619 nan 8.230 nan 0.000 0.431 264 S N -1.516 113.989 115.700 -0.325 0.000 2.382 264 S HA -0.270 4.214 4.470 0.023 0.000 0.228 264 S C 1.869 176.324 174.600 -0.240 0.000 1.027 264 S CA 1.390 59.201 58.200 -0.648 0.000 0.991 264 S CB -0.689 61.892 63.200 -1.033 0.000 0.823 264 S HN 0.704 nan 8.310 nan 0.000 0.469 265 Q N 0.307 120.041 119.800 -0.110 0.000 2.245 265 Q HA 0.183 4.537 4.340 0.023 0.000 0.201 265 Q C 2.215 178.247 176.000 0.053 0.000 0.955 265 Q CA 1.224 57.042 55.803 0.024 0.000 0.870 265 Q CB -0.315 28.454 28.738 0.052 0.000 0.945 265 Q HN 0.641 nan 8.270 nan 0.000 0.461 266 M N -0.092 119.519 119.600 0.017 0.000 2.349 266 M HA -0.046 4.447 4.480 0.023 0.000 0.266 266 M C 1.081 177.375 176.300 -0.009 0.000 1.076 266 M CA 1.057 56.378 55.300 0.035 0.000 1.126 266 M CB 0.264 32.886 32.600 0.037 0.000 1.392 266 M HN 0.117 nan 8.290 nan 0.000 0.440 267 L N -1.049 120.120 121.223 -0.090 0.000 2.791 267 L HA 0.185 4.539 4.340 0.023 0.000 0.239 267 L C 0.266 177.147 176.870 0.018 0.000 1.203 267 L CA -0.434 54.261 54.840 -0.241 0.000 1.002 267 L CB -0.803 41.035 42.059 -0.369 0.000 1.295 267 L HN 0.183 nan 8.230 nan 0.000 0.504 268 H N -1.148 117.929 119.070 0.012 0.000 2.964 268 H HA -0.056 4.513 4.556 0.022 0.000 0.328 268 H C 0.791 176.128 175.328 0.016 0.000 1.030 268 H CA 0.359 56.410 56.048 0.005 0.000 1.445 268 H CB 0.661 30.420 29.762 -0.004 0.000 1.449 268 H HN 0.055 nan 8.280 nan 0.000 0.581 269 Y N 1.566 121.897 120.300 0.052 0.000 2.128 269 Y HA -0.217 4.346 4.550 0.022 0.000 0.284 269 Y C 1.378 176.757 175.900 -0.868 0.000 1.154 269 Y CA 1.826 59.776 58.100 -0.250 0.000 1.149 269 Y CB -0.135 38.267 38.460 -0.096 0.000 0.976 269 Y HN 0.670 nan 8.280 nan 0.000 0.505 270 D N 0.286 120.497 120.400 -0.315 0.000 2.338 270 D HA 0.046 4.699 4.640 0.023 0.000 0.255 270 D C -2.010 174.105 176.300 -0.309 0.000 1.237 270 D CA -2.025 51.600 54.000 -0.625 0.000 0.883 270 D CB 1.252 41.984 40.800 -0.112 0.000 1.087 270 D HN 0.032 nan 8.370 nan 0.000 0.485 271 P HA -0.113 nan 4.420 nan 0.000 0.219 271 P C 0.816 178.087 177.300 -0.049 0.000 1.146 271 P CA 0.762 63.813 63.100 -0.083 0.000 0.808 271 P CB 0.290 32.000 31.700 0.016 0.000 0.779 272 N N -0.693 117.982 118.700 -0.041 0.000 2.309 272 N HA -0.106 4.648 4.740 0.023 0.000 0.182 272 N C 1.291 176.741 175.510 -0.099 0.000 1.018 272 N CA 1.078 54.106 53.050 -0.037 0.000 0.876 272 N CB -0.258 38.232 38.487 0.005 0.000 0.972 272 N HN 0.214 nan 8.380 nan 0.000 0.434 273 K N 0.538 120.807 120.400 -0.217 0.000 2.348 273 K HA 0.096 4.430 4.320 0.023 0.000 0.194 273 K C 0.726 177.108 176.600 -0.363 0.000 1.052 273 K CA -0.186 55.866 56.287 -0.391 0.000 1.004 273 K CB 0.453 32.469 32.500 -0.807 0.000 0.873 273 K HN 0.124 nan 8.250 nan 0.000 0.523 274 R N 1.760 122.133 120.500 -0.212 0.000 2.583 274 R HA 0.044 4.397 4.340 0.023 0.000 0.274 274 R C 0.157 176.461 176.300 0.007 0.000 0.998 274 R CA 0.006 56.094 56.100 -0.021 0.000 1.081 274 R CB 0.119 30.462 30.300 0.072 0.000 0.940 274 R HN 0.065 nan 8.270 nan 0.000 0.413 275 I N 3.156 123.756 120.570 0.050 0.000 2.754 275 I HA -0.051 4.132 4.170 0.023 0.000 0.285 275 I C 0.255 176.424 176.117 0.087 0.000 1.166 275 I CA 0.411 61.752 61.300 0.068 0.000 1.417 275 I CB 0.815 38.872 38.000 0.094 0.000 1.382 275 I HN 0.820 nan 8.210 nan 0.000 0.588 276 S N 5.701 121.455 115.700 0.090 0.000 2.617 276 S HA 0.426 4.909 4.470 0.023 0.000 0.269 276 S C 1.031 175.703 174.600 0.121 0.000 1.292 276 S CA -0.208 58.060 58.200 0.113 0.000 1.010 276 S CB 1.686 64.947 63.200 0.102 0.000 0.944 276 S HN 0.820 nan 8.310 nan 0.000 0.536 277 A N 1.760 124.661 122.820 0.135 0.000 1.908 277 A HA -0.127 4.207 4.320 0.023 0.000 0.218 277 A C 2.167 179.780 177.584 0.049 0.000 1.181 277 A CA 1.862 53.943 52.037 0.073 0.000 0.627 277 A CB -0.934 18.078 19.000 0.020 0.000 0.818 277 A HN 0.951 nan 8.150 nan 0.000 0.445 278 K N -0.416 120.025 120.400 0.068 0.000 2.002 278 K HA -0.109 4.225 4.320 0.023 0.000 0.209 278 K C 2.190 178.834 176.600 0.074 0.000 1.048 278 K CA 1.303 57.622 56.287 0.054 0.000 0.930 278 K CB -0.347 32.193 32.500 0.067 0.000 0.714 278 K HN 0.367 nan 8.250 nan 0.000 0.438 279 A N 0.973 123.850 122.820 0.094 0.000 1.933 279 A HA -0.076 4.257 4.320 0.023 0.000 0.218 279 A C 2.287 179.975 177.584 0.173 0.000 1.175 279 A CA 1.772 53.879 52.037 0.117 0.000 0.628 279 A CB -0.705 18.358 19.000 0.104 0.000 0.814 279 A HN 0.494 nan 8.150 nan 0.000 0.444 280 A N -0.151 122.779 122.820 0.183 0.000 1.972 280 A HA -0.054 4.280 4.320 0.023 0.000 0.219 280 A C 2.069 179.888 177.584 0.393 0.000 1.169 280 A CA 1.417 53.622 52.037 0.281 0.000 0.635 280 A CB -0.616 18.516 19.000 0.220 0.000 0.810 280 A HN 0.494 nan 8.150 nan 0.000 0.446 281 L N -1.112 120.230 121.223 0.199 0.000 2.187 281 L HA -0.194 4.159 4.340 0.023 0.000 0.213 281 L C 2.628 179.736 176.870 0.396 0.000 1.100 281 L CA 1.040 55.969 54.840 0.148 0.000 0.765 281 L CB -0.323 41.687 42.059 -0.081 0.000 0.904 281 L HN 0.435 nan 8.230 nan 0.000 0.437 282 A N -2.451 120.562 122.820 0.320 0.000 2.307 282 A HA -0.018 4.315 4.320 0.023 0.000 0.218 282 A C 0.808 178.572 177.584 0.299 0.000 1.228 282 A CA -0.222 51.980 52.037 0.275 0.000 0.857 282 A CB -0.593 18.508 19.000 0.168 0.000 0.897 282 A HN 0.288 nan 8.150 nan 0.000 0.495 283 H N 0.910 120.189 119.070 0.348 0.000 2.848 283 H HA 0.092 4.662 4.556 0.023 0.000 0.341 283 H C -1.745 173.708 175.328 0.209 0.000 1.060 283 H CA -1.140 55.062 56.048 0.255 0.000 1.444 283 H CB 1.190 31.093 29.762 0.236 0.000 1.446 283 H HN 0.029 nan 8.280 nan 0.000 0.583 284 P HA -0.183 nan 4.420 nan 0.000 0.220 284 P C 1.415 178.807 177.300 0.154 0.000 1.144 284 P CA 0.794 63.900 63.100 0.010 0.000 0.800 284 P CB -0.215 31.418 31.700 -0.111 0.000 0.772 285 F N -0.198 119.864 119.950 0.186 0.000 2.192 285 F HA -0.177 4.363 4.527 0.023 0.000 0.301 285 F C 1.381 176.999 175.800 -0.303 0.000 1.079 285 F CA 1.445 59.352 58.000 -0.156 0.000 1.303 285 F CB -0.691 38.027 39.000 -0.471 0.000 1.024 285 F HN -0.175 nan 8.300 nan 0.000 0.494 286 F N 0.938 120.900 119.950 0.019 0.000 2.692 286 F HA 0.083 4.624 4.527 0.022 0.000 0.303 286 F C 2.215 177.868 175.800 -0.246 0.000 1.114 286 F CA 0.203 58.067 58.000 -0.228 0.000 1.361 286 F CB -1.267 37.646 39.000 -0.146 0.000 1.063 286 F HN 0.170 nan 8.300 nan 0.000 0.550 287 Q N 0.638 120.423 119.800 -0.025 0.000 2.181 287 Q HA -0.209 4.145 4.340 0.023 0.000 0.205 287 Q C 0.267 176.214 176.000 -0.087 0.000 0.980 287 Q CA 1.980 57.760 55.803 -0.038 0.000 0.862 287 Q CB -0.593 28.131 28.738 -0.023 0.000 0.905 287 Q HN 0.417 nan 8.270 nan 0.000 0.429 288 D N 0.393 120.715 120.400 -0.130 0.000 2.501 288 D HA 0.133 4.787 4.640 0.023 0.000 0.226 288 D C 0.036 176.235 176.300 -0.169 0.000 1.198 288 D CA -0.532 53.389 54.000 -0.132 0.000 0.830 288 D CB 0.167 40.898 40.800 -0.116 0.000 1.014 288 D HN 0.084 nan 8.370 nan 0.000 0.496 289 V N 1.483 121.264 119.914 -0.222 0.000 2.673 289 V HA 0.339 4.472 4.120 0.023 0.000 0.303 289 V C 0.515 176.484 176.094 -0.208 0.000 1.046 289 V CA 0.793 62.938 62.300 -0.258 0.000 1.126 289 V CB 0.798 32.350 31.823 -0.451 0.000 0.934 289 V HN 0.602 nan 8.190 nan 0.000 0.487 290 T N 3.222 117.687 114.554 -0.148 0.000 2.676 290 T HA 0.509 4.872 4.350 0.023 0.000 0.269 290 T C -0.403 174.258 174.700 -0.064 0.000 0.952 290 T CA -0.789 61.253 62.100 -0.097 0.000 1.040 290 T CB 1.553 70.375 68.868 -0.076 0.000 1.352 290 T HN 0.601 nan 8.240 nan 0.000 0.554 291 K N 2.074 122.451 120.400 -0.037 0.000 2.920 291 K HA 0.338 4.671 4.320 0.023 0.000 0.175 291 K C -2.631 173.957 176.600 -0.020 0.000 1.099 291 K CA -1.543 54.737 56.287 -0.012 0.000 0.939 291 K CB 0.669 33.180 32.500 0.019 0.000 1.148 291 K HN 0.503 nan 8.250 nan 0.000 0.613 292 P HA 0.059 nan 4.420 nan 0.000 0.276 292 P C 0.281 177.565 177.300 -0.026 0.000 1.244 292 P CA -0.552 62.528 63.100 -0.034 0.000 0.801 292 P CB 1.021 32.693 31.700 -0.048 0.000 1.006 293 V N -1.620 118.289 119.914 -0.008 0.000 3.185 293 V HA 0.327 4.460 4.120 0.023 0.000 0.305 293 V C -2.342 173.765 176.094 0.021 0.000 1.090 293 V CA -1.788 60.512 62.300 0.000 0.000 1.107 293 V CB -1.027 30.796 31.823 -0.000 0.000 1.061 293 V HN 0.424 nan 8.190 nan 0.000 0.480 294 P HA 0.153 nan 4.420 nan 0.000 0.268 294 P C 0.373 177.807 177.300 0.223 0.000 1.205 294 P CA 0.172 63.346 63.100 0.124 0.000 0.771 294 P CB 0.144 31.831 31.700 -0.021 0.000 0.858 295 H N 2.385 121.557 119.070 0.170 0.000 2.559 295 H HA 0.117 4.686 4.556 0.022 0.000 0.273 295 H C -0.103 175.297 175.328 0.121 0.000 1.000 295 H CA 0.595 56.712 56.048 0.115 0.000 1.195 295 H CB -0.408 29.405 29.762 0.086 0.000 1.368 295 H HN 0.247 nan 8.280 nan 0.000 0.592 296 L N 0.657 121.799 121.223 -0.135 0.000 2.333 296 L HA 0.438 4.791 4.340 0.023 0.000 0.263 296 L C 0.502 177.379 176.870 0.011 0.000 1.014 296 L CA -1.180 53.585 54.840 -0.125 0.000 0.820 296 L CB 2.585 44.528 42.059 -0.192 0.000 1.352 296 L HN -0.101 nan 8.230 nan 0.000 0.421 297 R N 0.945 121.447 120.500 0.005 0.000 2.491 297 R HA 0.330 4.683 4.340 0.023 0.000 0.283 297 R C -0.687 175.645 176.300 0.053 0.000 1.072 297 R CA -0.519 55.594 56.100 0.022 0.000 1.048 297 R CB 0.636 30.948 30.300 0.021 0.000 0.983 297 R HN 0.263 nan 8.270 nan 0.000 0.450 298 L N 0.000 121.252 121.223 0.048 0.000 2.949 298 L HA 0.000 4.354 4.340 0.023 0.000 0.249 298 L CA 0.000 54.891 54.840 0.086 0.000 0.813 298 L CB 0.000 42.081 42.059 0.036 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502