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 3kbb_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAVIFDXDGV LXDTEPLYFE AYRRVAESYG KPYTEDLHRR IXGVPEREGL DATA SEQUENCE PILXEALEIK DSLENFKKRV HEEKKRVFSE LLKENPGVRE ALEFVKSKRI DATA SEQUENCE KLALATSTPQ REALERLRRL DLEKYFDVXV FGDQVKNGKP DPEIYLLVLE DATA SEQUENCE RLNVVPEKVV VFEDSKSGVE AAKSAGIERI YGVVHSLNDG KALLEAGAVA DATA SEQUENCE LVKPEEILNV LKEVL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.628 176.600 0.047 0.000 1.382 2 E CA 0.000 56.420 56.400 0.033 0.000 0.976 2 E CB 0.000 29.717 29.700 0.028 0.000 0.812 3 A N 0.853 123.709 122.820 0.060 0.000 2.606 3 A HA 0.702 5.068 4.320 0.078 0.000 0.293 3 A C -1.428 176.220 177.584 0.107 0.000 1.082 3 A CA -0.451 51.639 52.037 0.089 0.000 0.685 3 A CB 1.907 20.963 19.000 0.094 0.000 1.284 3 A HN -0.042 nan 8.150 nan 0.000 0.408 4 V N 1.827 121.838 119.914 0.161 0.000 2.487 4 V HA 0.500 4.667 4.120 0.078 0.000 0.298 4 V C -0.641 175.610 176.094 0.262 0.000 1.028 4 V CA -0.182 62.231 62.300 0.188 0.000 0.860 4 V CB 1.405 33.391 31.823 0.272 0.000 0.991 4 V HN 0.687 nan 8.190 nan 0.000 0.427 5 I N 4.739 125.409 120.570 0.166 0.000 2.404 5 I HA 0.523 4.740 4.170 0.078 0.000 0.293 5 I C -0.969 175.261 176.117 0.190 0.000 0.992 5 I CA -0.251 61.201 61.300 0.253 0.000 1.149 5 I CB 1.581 39.725 38.000 0.241 0.000 1.315 5 I HN 0.400 nan 8.210 nan 0.000 0.446 6 F N 3.429 123.562 119.950 0.305 0.000 2.469 6 F HA 0.316 4.888 4.527 0.075 0.000 0.332 6 F C 0.537 176.437 175.800 0.167 0.000 1.103 6 F CA -0.572 57.603 58.000 0.292 0.000 0.979 6 F CB 1.394 40.572 39.000 0.296 0.000 1.137 6 F HN 0.430 nan 8.300 nan 0.000 0.463 10 G N 1.086 109.920 108.800 0.056 0.000 2.175 10 G HA2 -0.244 3.763 3.960 0.078 0.000 0.244 10 G HA3 -0.244 3.763 3.960 0.078 0.000 0.244 10 G C 0.654 175.737 174.900 0.304 0.000 0.982 10 G CA 0.480 45.652 45.100 0.120 0.000 0.641 10 G HN 0.771 nan 8.290 nan 0.000 0.527 11 V N 0.177 120.226 119.914 0.225 0.000 3.278 11 V HA 0.431 4.598 4.120 0.078 0.000 0.215 11 V C 1.793 177.995 176.094 0.180 0.000 1.287 11 V CA 0.788 63.241 62.300 0.255 0.000 1.302 11 V CB -0.319 31.700 31.823 0.328 0.000 1.228 11 V HN 0.277 nan 8.190 nan 0.000 0.523 15 T N -1.893 112.561 114.554 -0.166 0.000 3.035 15 T HA -0.063 4.334 4.350 0.078 0.000 0.259 15 T C 1.374 176.132 174.700 0.095 0.000 1.078 15 T CA 0.475 62.444 62.100 -0.218 0.000 1.132 15 T CB 0.478 69.160 68.868 -0.309 0.000 0.900 15 T HN 0.262 nan 8.240 nan 0.000 0.480 16 E N 2.479 122.691 120.200 0.020 0.000 2.070 16 E HA -0.121 4.275 4.350 0.078 0.000 0.197 16 E C -0.674 176.006 176.600 0.133 0.000 1.004 16 E CA 1.671 58.063 56.400 -0.013 0.000 0.805 16 E CB -1.160 28.473 29.700 -0.110 0.000 0.744 16 E HN 0.412 nan 8.360 nan 0.000 0.451 17 P HA -0.064 nan 4.420 nan 0.000 0.225 17 P C 1.137 178.542 177.300 0.175 0.000 1.148 17 P CA 0.890 64.053 63.100 0.105 0.000 0.779 17 P CB -0.111 31.608 31.700 0.031 0.000 0.780 18 L N -3.638 117.714 121.223 0.215 0.000 2.592 18 L HA 0.047 4.434 4.340 0.078 0.000 0.227 18 L C 1.795 178.807 176.870 0.238 0.000 1.127 18 L CA 0.206 55.183 54.840 0.228 0.000 0.884 18 L CB -0.603 41.597 42.059 0.235 0.000 1.065 18 L HN -0.071 nan 8.230 nan 0.000 0.457 19 Y N -0.325 120.037 120.300 0.104 0.000 2.224 19 Y HA -0.280 4.316 4.550 0.077 0.000 0.289 19 Y C 2.391 178.145 175.900 -0.242 0.000 1.146 19 Y CA 1.627 59.675 58.100 -0.086 0.000 1.182 19 Y CB -0.436 37.998 38.460 -0.044 0.000 0.983 19 Y HN 0.128 nan 8.280 nan 0.000 0.524 20 F N 1.195 121.024 119.950 -0.202 0.000 2.069 20 F HA -0.254 4.319 4.527 0.077 0.000 0.298 20 F C 2.423 178.138 175.800 -0.142 0.000 1.113 20 F CA 2.131 59.789 58.000 -0.569 0.000 1.214 20 F CB -0.478 38.252 39.000 -0.450 0.000 0.978 20 F HN 0.027 nan 8.300 nan 0.000 0.474 21 E N 0.708 120.836 120.200 -0.120 0.000 2.085 21 E HA -0.187 4.210 4.350 0.078 0.000 0.194 21 E C 2.142 178.623 176.600 -0.198 0.000 0.994 21 E CA 1.596 57.900 56.400 -0.160 0.000 0.801 21 E CB -0.717 28.990 29.700 0.011 0.000 0.743 21 E HN 0.439 nan 8.360 nan 0.000 0.453 22 A N -0.262 122.444 122.820 -0.191 0.000 1.877 22 A HA -0.182 4.185 4.320 0.078 0.000 0.216 22 A C 2.082 179.616 177.584 -0.084 0.000 1.186 22 A CA 1.669 53.581 52.037 -0.209 0.000 0.620 22 A CB -0.975 17.803 19.000 -0.370 0.000 0.822 22 A HN 0.408 nan 8.150 nan 0.000 0.443 23 Y N -0.553 119.592 120.300 -0.258 0.000 2.314 23 Y HA -0.030 4.567 4.550 0.079 0.000 0.293 23 Y C 2.458 178.024 175.900 -0.558 0.000 1.129 23 Y CA 0.793 58.682 58.100 -0.350 0.000 1.201 23 Y CB -0.806 37.537 38.460 -0.195 0.000 0.999 23 Y HN 0.348 nan 8.280 nan 0.000 0.541 24 R N 0.690 120.991 120.500 -0.332 0.000 2.081 24 R HA -0.159 4.228 4.340 0.078 0.000 0.235 24 R C 2.270 178.463 176.300 -0.177 0.000 1.131 24 R CA 1.377 57.310 56.100 -0.279 0.000 0.960 24 R CB -0.051 29.949 30.300 -0.501 0.000 0.856 24 R HN 0.261 nan 8.270 nan 0.000 0.436 25 R N -0.234 120.165 120.500 -0.168 0.000 2.096 25 R HA -0.093 4.294 4.340 0.078 0.000 0.235 25 R C 2.311 178.531 176.300 -0.133 0.000 1.127 25 R CA 1.489 57.511 56.100 -0.130 0.000 0.968 25 R CB -0.310 29.910 30.300 -0.134 0.000 0.861 25 R HN 0.106 nan 8.270 nan 0.000 0.440 26 V N 1.117 120.937 119.914 -0.156 0.000 2.255 26 V HA -0.290 3.877 4.120 0.078 0.000 0.247 26 V C 2.501 178.599 176.094 0.006 0.000 1.051 26 V CA 2.096 64.308 62.300 -0.148 0.000 1.018 26 V CB -0.835 30.840 31.823 -0.246 0.000 0.641 26 V HN 0.422 nan 8.190 nan 0.000 0.445 27 A N -0.358 122.443 122.820 -0.032 0.000 1.883 27 A HA -0.311 4.056 4.320 0.078 0.000 0.217 27 A C 2.305 179.947 177.584 0.097 0.000 1.186 27 A CA 2.171 54.248 52.037 0.066 0.000 0.624 27 A CB -0.627 18.344 19.000 -0.048 0.000 0.822 27 A HN 0.665 nan 8.150 nan 0.000 0.444 28 E N 0.430 120.640 120.200 0.017 0.000 2.118 28 E HA -0.196 4.201 4.350 0.078 0.000 0.195 28 E C 2.066 178.657 176.600 -0.015 0.000 0.992 28 E CA 1.621 58.028 56.400 0.011 0.000 0.804 28 E CB -0.165 29.525 29.700 -0.017 0.000 0.741 28 E HN 0.735 nan 8.360 nan 0.000 0.458 29 S N -0.678 114.975 115.700 -0.077 0.000 2.447 29 S HA -0.155 4.362 4.470 0.078 0.000 0.233 29 S C 1.286 175.750 174.600 -0.226 0.000 1.006 29 S CA 0.675 58.762 58.200 -0.189 0.000 0.957 29 S CB -0.380 62.634 63.200 -0.311 0.000 0.773 29 S HN 0.394 nan 8.310 nan 0.000 0.507 30 Y N 1.886 122.181 120.300 -0.008 0.000 2.493 30 Y HA 0.438 5.035 4.550 0.078 0.000 0.275 30 Y C 1.762 177.669 175.900 0.012 0.000 1.183 30 Y CA -0.525 57.583 58.100 0.013 0.000 1.258 30 Y CB -0.182 38.303 38.460 0.042 0.000 1.108 30 Y HN 0.392 nan 8.280 nan 0.000 0.521 31 G N 0.523 109.396 108.800 0.121 0.000 2.198 31 G HA2 -0.259 3.748 3.960 0.078 0.000 0.260 31 G HA3 -0.259 3.748 3.960 0.078 0.000 0.260 31 G C -0.061 174.895 174.900 0.092 0.000 1.025 31 G CA -0.055 45.096 45.100 0.085 0.000 0.769 31 G HN 0.093 nan 8.290 nan 0.000 0.507 32 K N 0.434 120.902 120.400 0.113 0.000 2.259 32 K HA 0.592 4.958 4.320 0.078 0.000 0.252 32 K C -2.214 174.455 176.600 0.114 0.000 0.936 32 K CA -2.114 54.236 56.287 0.105 0.000 0.810 32 K CB 2.601 35.165 32.500 0.106 0.000 1.143 32 K HN 0.159 nan 8.250 nan 0.000 0.427 33 P HA 0.270 nan 4.420 nan 0.000 0.276 33 P C -1.197 176.262 177.300 0.266 0.000 1.261 33 P CA -0.290 62.904 63.100 0.158 0.000 0.800 33 P CB 0.675 32.451 31.700 0.125 0.000 1.066 34 Y N -0.420 119.937 120.300 0.095 0.000 2.442 34 Y HA 0.377 4.974 4.550 0.078 0.000 0.330 34 Y C -0.809 175.238 175.900 0.245 0.000 1.100 34 Y CA -0.433 57.747 58.100 0.133 0.000 1.034 34 Y CB 1.420 39.909 38.460 0.049 0.000 1.285 34 Y HN 0.524 nan 8.280 nan 0.000 0.440 35 T N 1.139 115.629 114.554 -0.107 0.000 2.918 35 T HA 0.394 4.791 4.350 0.078 0.000 0.286 35 T C 0.541 175.194 174.700 -0.078 0.000 1.026 35 T CA -0.677 61.411 62.100 -0.020 0.000 1.031 35 T CB 1.847 70.711 68.868 -0.007 0.000 1.046 35 T HN 0.720 nan 8.240 nan 0.000 0.479 36 E N 0.824 120.953 120.200 -0.118 0.000 2.150 36 E HA -0.149 4.248 4.350 0.078 0.000 0.193 36 E C 1.166 177.724 176.600 -0.070 0.000 0.985 36 E CA 1.165 57.414 56.400 -0.252 0.000 0.814 36 E CB -0.056 29.355 29.700 -0.482 0.000 0.752 36 E HN 0.666 nan 8.360 nan 0.000 0.466 37 D N 0.955 121.320 120.400 -0.058 0.000 2.104 37 D HA -0.163 4.524 4.640 0.078 0.000 0.194 37 D C 1.937 178.241 176.300 0.006 0.000 0.994 37 D CA 0.669 54.656 54.000 -0.021 0.000 0.830 37 D CB -0.237 40.555 40.800 -0.015 0.000 0.959 37 D HN 0.080 nan 8.370 nan 0.000 0.452 38 L N -0.028 121.193 121.223 -0.003 0.000 2.056 38 L HA -0.124 4.262 4.340 0.078 0.000 0.207 38 L C 2.149 179.080 176.870 0.101 0.000 1.078 38 L CA 1.856 56.723 54.840 0.045 0.000 0.749 38 L CB -0.803 41.295 42.059 0.065 0.000 0.901 38 L HN 0.082 nan 8.230 nan 0.000 0.433 39 H N -0.279 118.770 119.070 -0.036 0.000 2.353 39 H HA -0.175 4.427 4.556 0.078 0.000 0.300 39 H C 2.468 177.904 175.328 0.180 0.000 1.090 39 H CA 2.124 58.275 56.048 0.172 0.000 1.327 39 H CB -0.040 29.880 29.762 0.264 0.000 1.383 39 H HN 0.323 nan 8.280 nan 0.000 0.508 40 R N -0.143 120.388 120.500 0.052 0.000 2.117 40 R HA -0.137 4.249 4.340 0.078 0.000 0.243 40 R C 1.918 178.201 176.300 -0.028 0.000 1.143 40 R CA 1.521 57.614 56.100 -0.012 0.000 0.968 40 R CB 0.081 30.387 30.300 0.010 0.000 0.863 40 R HN 0.214 nan 8.270 nan 0.000 0.444 41 R N 0.363 120.867 120.500 0.006 0.000 2.075 41 R HA 0.064 4.451 4.340 0.078 0.000 0.226 41 R C 1.273 177.588 176.300 0.026 0.000 1.114 41 R CA 0.361 56.471 56.100 0.018 0.000 0.972 41 R CB -0.568 29.751 30.300 0.032 0.000 0.869 41 R HN 0.184 nan 8.270 nan 0.000 0.437 45 V N -1.970 117.961 119.914 0.028 0.000 3.078 45 V HA 0.902 5.069 4.120 0.078 0.000 0.311 45 V C -2.529 173.597 176.094 0.053 0.000 1.138 45 V CA -2.539 59.784 62.300 0.038 0.000 1.007 45 V CB 1.605 33.454 31.823 0.043 0.000 1.045 45 V HN 0.018 nan 8.190 nan 0.000 0.432 46 P HA 0.112 nan 4.420 nan 0.000 0.265 46 P C 0.644 178.004 177.300 0.101 0.000 1.187 46 P CA 0.290 63.431 63.100 0.069 0.000 0.766 46 P CB 0.765 32.500 31.700 0.058 0.000 0.820 47 E N 2.434 122.717 120.200 0.139 0.000 2.160 47 E HA -0.260 4.137 4.350 0.078 0.000 0.195 47 E C 1.971 178.656 176.600 0.143 0.000 0.991 47 E CA 0.914 57.431 56.400 0.196 0.000 0.810 47 E CB 0.011 29.880 29.700 0.282 0.000 0.742 47 E HN 0.361 nan 8.360 nan 0.000 0.466 48 R N 0.332 120.897 120.500 0.108 0.000 2.096 48 R HA -0.208 4.178 4.340 0.078 0.000 0.240 48 R C 1.552 177.891 176.300 0.065 0.000 1.139 48 R CA 2.110 58.259 56.100 0.080 0.000 0.952 48 R CB 0.039 30.377 30.300 0.063 0.000 0.854 48 R HN 0.090 nan 8.270 nan 0.000 0.436 49 E N -1.411 118.825 120.200 0.060 0.000 2.400 49 E HA 0.086 4.483 4.350 0.078 0.000 0.195 49 E C 1.543 178.171 176.600 0.047 0.000 1.012 49 E CA 0.729 57.155 56.400 0.043 0.000 0.875 49 E CB 0.287 30.008 29.700 0.035 0.000 0.859 49 E HN 0.537 nan 8.360 nan 0.000 0.498 50 G N 0.780 109.625 108.800 0.074 0.000 2.394 50 G HA2 -0.186 3.821 3.960 0.078 0.000 0.215 50 G HA3 -0.186 3.821 3.960 0.078 0.000 0.215 50 G C 1.475 176.413 174.900 0.063 0.000 1.165 50 G CA 0.358 45.511 45.100 0.088 0.000 0.784 50 G HN 0.132 nan 8.290 nan 0.000 0.535 51 L N 0.871 122.138 121.223 0.073 0.000 1.994 51 L HA -0.061 4.326 4.340 0.078 0.000 0.208 51 L C 0.158 177.042 176.870 0.024 0.000 1.071 51 L CA 1.317 56.217 54.840 0.100 0.000 0.745 51 L CB -1.373 40.784 42.059 0.164 0.000 0.892 51 L HN 0.189 nan 8.230 nan 0.000 0.431 52 P HA -0.161 nan 4.420 nan 0.000 0.216 52 P C 1.849 179.055 177.300 -0.157 0.000 1.150 52 P CA 1.455 64.483 63.100 -0.120 0.000 0.837 52 P CB 0.049 31.715 31.700 -0.058 0.000 0.786 53 I N -1.537 118.985 120.570 -0.079 0.000 2.179 53 I HA -0.184 4.033 4.170 0.078 0.000 0.242 53 I C 1.649 177.715 176.117 -0.084 0.000 1.088 53 I CA 0.399 61.662 61.300 -0.061 0.000 1.357 53 I CB -0.680 37.318 38.000 -0.004 0.000 1.051 53 I HN 0.002 nan 8.210 nan 0.000 0.409 57 A N 1.691 124.457 122.820 -0.089 0.000 1.940 57 A HA -0.069 4.298 4.320 0.078 0.000 0.219 57 A C 2.073 179.651 177.584 -0.009 0.000 1.176 57 A CA 1.374 53.399 52.037 -0.019 0.000 0.631 57 A CB -0.603 18.420 19.000 0.038 0.000 0.814 57 A HN 0.175 nan 8.150 nan 0.000 0.446 58 L N -1.136 120.060 121.223 -0.045 0.000 2.591 58 L HA 0.076 4.463 4.340 0.078 0.000 0.228 58 L C 0.074 176.902 176.870 -0.069 0.000 1.133 58 L CA 0.266 55.091 54.840 -0.025 0.000 0.880 58 L CB -0.475 41.569 42.059 -0.026 0.000 1.033 58 L HN 0.473 nan 8.230 nan 0.000 0.450 59 E N 0.320 120.459 120.200 -0.102 0.000 2.476 59 E HA -0.229 4.168 4.350 0.078 0.000 0.251 59 E C -0.017 176.497 176.600 -0.143 0.000 1.130 59 E CA 0.230 56.568 56.400 -0.103 0.000 0.736 59 E CB -1.479 28.190 29.700 -0.052 0.000 1.298 59 E HN 0.467 nan 8.360 nan 0.000 0.400 60 I N 1.372 121.793 120.570 -0.248 0.000 2.441 60 I HA 0.046 4.263 4.170 0.078 0.000 0.287 60 I C 0.723 176.660 176.117 -0.300 0.000 1.049 60 I CA -0.040 61.044 61.300 -0.360 0.000 1.381 60 I CB 0.594 38.189 38.000 -0.675 0.000 1.409 60 I HN -0.124 nan 8.210 nan 0.000 0.523 61 K N 5.558 125.837 120.400 -0.201 0.000 2.357 61 K HA 0.440 4.807 4.320 0.078 0.000 0.251 61 K C -1.080 175.476 176.600 -0.073 0.000 1.069 61 K CA -0.406 55.811 56.287 -0.117 0.000 0.994 61 K CB 0.780 33.246 32.500 -0.056 0.000 1.411 61 K HN 0.474 nan 8.250 nan 0.000 0.450 62 D N -0.107 120.237 120.400 -0.092 0.000 2.643 62 D HA 0.150 4.837 4.640 0.078 0.000 0.283 62 D C -0.773 175.521 176.300 -0.010 0.000 1.242 62 D CA -0.329 53.677 54.000 0.009 0.000 0.863 62 D CB 1.627 42.498 40.800 0.119 0.000 1.382 62 D HN 0.265 nan 8.370 nan 0.000 0.444 63 S N 0.399 116.121 115.700 0.037 0.000 2.592 63 S HA 0.134 4.650 4.470 0.078 0.000 0.271 63 S C 1.313 175.943 174.600 0.050 0.000 1.326 63 S CA -0.528 57.686 58.200 0.024 0.000 1.024 63 S CB 1.003 64.223 63.200 0.033 0.000 0.921 63 S HN 0.463 nan 8.310 nan 0.000 0.527 64 L N 1.605 122.841 121.223 0.022 0.000 2.079 64 L HA -0.052 4.334 4.340 0.078 0.000 0.210 64 L C 2.567 179.506 176.870 0.116 0.000 1.081 64 L CA 2.362 57.237 54.840 0.058 0.000 0.752 64 L CB -1.228 40.839 42.059 0.013 0.000 0.896 64 L HN 1.051 nan 8.230 nan 0.000 0.433 65 E N -0.938 119.305 120.200 0.072 0.000 2.051 65 E HA -0.265 4.131 4.350 0.078 0.000 0.192 65 E C 1.864 178.509 176.600 0.075 0.000 0.991 65 E CA 1.496 57.930 56.400 0.057 0.000 0.799 65 E CB -0.098 29.621 29.700 0.031 0.000 0.748 65 E HN 0.516 nan 8.360 nan 0.000 0.449 66 N N -0.065 118.694 118.700 0.099 0.000 2.120 66 N HA -0.155 4.632 4.740 0.078 0.000 0.188 66 N C 1.567 177.180 175.510 0.172 0.000 1.024 66 N CA 1.039 54.159 53.050 0.116 0.000 0.852 66 N CB -0.541 38.025 38.487 0.131 0.000 1.003 66 N HN 0.216 nan 8.380 nan 0.000 0.424 67 F N 2.153 122.147 119.950 0.073 0.000 2.075 67 F HA -0.119 4.456 4.527 0.078 0.000 0.297 67 F C 2.083 177.908 175.800 0.042 0.000 1.113 67 F CA 1.494 59.547 58.000 0.088 0.000 1.218 67 F CB -0.083 38.909 39.000 -0.013 0.000 0.984 67 F HN -0.085 nan 8.300 nan 0.000 0.472 68 K N 0.095 120.560 120.400 0.108 0.000 2.103 68 K HA -0.253 4.113 4.320 0.078 0.000 0.207 68 K C 2.199 178.773 176.600 -0.044 0.000 1.048 68 K CA 1.692 57.983 56.287 0.005 0.000 0.930 68 K CB -0.269 32.264 32.500 0.055 0.000 0.716 68 K HN 0.257 nan 8.250 nan 0.000 0.444 69 K N 0.820 121.208 120.400 -0.020 0.000 2.097 69 K HA -0.117 4.250 4.320 0.078 0.000 0.205 69 K C 2.110 178.688 176.600 -0.038 0.000 1.050 69 K CA 0.995 57.277 56.287 -0.007 0.000 0.938 69 K CB 0.175 32.673 32.500 -0.002 0.000 0.718 69 K HN -0.021 nan 8.250 nan 0.000 0.442 70 R N 0.382 120.809 120.500 -0.122 0.000 2.075 70 R HA -0.068 4.319 4.340 0.078 0.000 0.232 70 R C 2.319 178.468 176.300 -0.253 0.000 1.126 70 R CA 1.066 57.046 56.100 -0.200 0.000 0.963 70 R CB -0.721 29.431 30.300 -0.248 0.000 0.858 70 R HN 0.117 nan 8.270 nan 0.000 0.435 71 V N 0.562 120.273 119.914 -0.338 0.000 2.287 71 V HA -0.288 3.879 4.120 0.078 0.000 0.248 71 V C 2.331 178.331 176.094 -0.158 0.000 1.053 71 V CA 2.264 64.394 62.300 -0.284 0.000 1.027 71 V CB -0.765 30.871 31.823 -0.312 0.000 0.646 71 V HN 0.361 nan 8.190 nan 0.000 0.447 72 H N 0.482 119.439 119.070 -0.188 0.000 2.290 72 H HA -0.222 4.381 4.556 0.078 0.000 0.298 72 H C 2.366 177.581 175.328 -0.188 0.000 1.087 72 H CA 2.406 58.358 56.048 -0.161 0.000 1.291 72 H CB -0.149 29.548 29.762 -0.108 0.000 1.369 72 H HN 0.587 nan 8.280 nan 0.000 0.492 73 E N -0.173 119.900 120.200 -0.212 0.000 2.058 73 E HA -0.204 4.192 4.350 0.078 0.000 0.194 73 E C 1.877 178.312 176.600 -0.275 0.000 0.997 73 E CA 1.429 57.681 56.400 -0.247 0.000 0.801 73 E CB 0.062 29.671 29.700 -0.153 0.000 0.746 73 E HN 0.557 nan 8.360 nan 0.000 0.450 74 E N 0.790 120.833 120.200 -0.261 0.000 2.106 74 E HA -0.150 4.247 4.350 0.078 0.000 0.192 74 E C 2.031 178.420 176.600 -0.352 0.000 0.984 74 E CA 0.872 57.117 56.400 -0.259 0.000 0.806 74 E CB -0.130 29.436 29.700 -0.223 0.000 0.750 74 E HN 0.320 nan 8.360 nan 0.000 0.458 75 K N 0.749 120.864 120.400 -0.475 0.000 2.057 75 K HA -0.104 4.263 4.320 0.078 0.000 0.207 75 K C 2.141 178.221 176.600 -0.867 0.000 1.049 75 K CA 0.861 56.638 56.287 -0.849 0.000 0.931 75 K CB 0.047 31.994 32.500 -0.920 0.000 0.714 75 K HN -0.099 nan 8.250 nan 0.000 0.440 76 K N 0.944 121.004 120.400 -0.566 0.000 2.032 76 K HA -0.124 4.242 4.320 0.078 0.000 0.209 76 K C 2.127 178.597 176.600 -0.216 0.000 1.048 76 K CA 1.379 57.447 56.287 -0.365 0.000 0.927 76 K CB -0.208 32.084 32.500 -0.346 0.000 0.712 76 K HN 0.187 nan 8.250 nan 0.000 0.441 77 R N 0.305 120.677 120.500 -0.214 0.000 2.073 77 R HA -0.073 4.314 4.340 0.078 0.000 0.234 77 R C 2.420 178.672 176.300 -0.080 0.000 1.134 77 R CA 1.258 57.281 56.100 -0.128 0.000 0.952 77 R CB -0.573 29.648 30.300 -0.131 0.000 0.850 77 R HN -0.043 nan 8.270 nan 0.000 0.433 78 V N 0.860 120.705 119.914 -0.116 0.000 2.295 78 V HA -0.245 3.922 4.120 0.078 0.000 0.246 78 V C 2.181 178.371 176.094 0.161 0.000 1.049 78 V CA 1.701 63.994 62.300 -0.012 0.000 1.024 78 V CB -0.552 31.240 31.823 -0.053 0.000 0.648 78 V HN 0.143 nan 8.190 nan 0.000 0.447 79 F N 0.588 120.487 119.950 -0.086 0.000 2.113 79 F HA -0.124 4.452 4.527 0.080 0.000 0.297 79 F C 2.882 178.657 175.800 -0.042 0.000 1.103 79 F CA 1.439 59.404 58.000 -0.058 0.000 1.248 79 F CB -1.520 37.443 39.000 -0.062 0.000 0.999 79 F HN 0.218 nan 8.300 nan 0.000 0.475 80 S N -0.410 115.379 115.700 0.148 0.000 2.365 80 S HA -0.258 4.259 4.470 0.078 0.000 0.225 80 S C 2.117 176.745 174.600 0.047 0.000 1.039 80 S CA 1.813 60.053 58.200 0.066 0.000 1.033 80 S CB -0.402 62.807 63.200 0.015 0.000 0.887 80 S HN 0.514 nan 8.310 nan 0.000 0.447 81 E N -0.326 119.898 120.200 0.041 0.000 2.072 81 E HA -0.004 4.392 4.350 0.078 0.000 0.190 81 E C 1.674 178.295 176.600 0.035 0.000 0.982 81 E CA 1.148 57.564 56.400 0.027 0.000 0.803 81 E CB 0.000 29.709 29.700 0.014 0.000 0.755 81 E HN 0.575 nan 8.360 nan 0.000 0.453 82 L N 0.439 121.695 121.223 0.055 0.000 2.781 82 L HA 0.199 4.586 4.340 0.078 0.000 0.245 82 L C 0.152 177.035 176.870 0.023 0.000 1.118 82 L CA -0.484 54.382 54.840 0.042 0.000 0.918 82 L CB 0.784 42.875 42.059 0.053 0.000 1.246 82 L HN 0.097 nan 8.230 nan 0.000 0.526 83 L N 1.981 123.214 121.223 0.018 0.000 2.361 83 L HA 0.281 4.668 4.340 0.078 0.000 0.278 83 L C -0.251 176.605 176.870 -0.024 0.000 1.113 83 L CA 0.695 55.506 54.840 -0.047 0.000 0.849 83 L CB -0.021 41.968 42.059 -0.117 0.000 1.155 83 L HN -0.083 nan 8.230 nan 0.000 0.452 84 K N 3.954 124.337 120.400 -0.029 0.000 2.395 84 K HA 0.340 4.706 4.320 0.078 0.000 0.247 84 K C -0.793 175.796 176.600 -0.017 0.000 0.973 84 K CA -0.749 55.530 56.287 -0.013 0.000 0.828 84 K CB 1.679 34.175 32.500 -0.006 0.000 1.272 84 K HN 0.733 nan 8.250 nan 0.000 0.439 85 E N 1.305 121.501 120.200 -0.006 0.000 2.418 85 E HA 0.043 4.440 4.350 0.078 0.000 0.261 85 E C -0.449 176.146 176.600 -0.009 0.000 1.070 85 E CA -0.303 56.094 56.400 -0.006 0.000 0.931 85 E CB 0.327 30.025 29.700 -0.003 0.000 0.954 85 E HN 0.201 nan 8.360 nan 0.000 0.439 86 N N 2.710 121.407 118.700 -0.004 0.000 2.508 86 N HA 0.142 4.929 4.740 0.078 0.000 0.264 86 N C -2.213 173.292 175.510 -0.009 0.000 1.216 86 N CA -1.448 51.606 53.050 0.007 0.000 0.943 86 N CB 0.256 38.766 38.487 0.039 0.000 1.113 86 N HN 0.439 nan 8.380 nan 0.000 0.447 87 P HA 0.057 nan 4.420 nan 0.000 0.265 87 P C 0.752 178.031 177.300 -0.035 0.000 1.193 87 P CA 0.339 63.428 63.100 -0.018 0.000 0.765 87 P CB 0.439 32.134 31.700 -0.010 0.000 0.823 88 G N 1.672 110.441 108.800 -0.053 0.000 2.234 88 G HA2 -0.316 3.691 3.960 0.078 0.000 0.260 88 G HA3 -0.316 3.691 3.960 0.078 0.000 0.260 88 G C 0.895 175.731 174.900 -0.108 0.000 0.987 88 G CA 0.246 45.300 45.100 -0.076 0.000 0.625 88 G HN 0.397 nan 8.290 nan 0.000 0.532 89 V N 1.058 120.907 119.914 -0.108 0.000 2.379 89 V HA -0.068 4.098 4.120 0.078 0.000 0.245 89 V C 2.753 178.691 176.094 -0.261 0.000 1.044 89 V CA 2.684 64.884 62.300 -0.166 0.000 1.036 89 V CB -0.424 31.322 31.823 -0.128 0.000 0.664 89 V HN 0.538 nan 8.190 nan 0.000 0.453 90 R N 0.056 120.423 120.500 -0.221 0.000 2.091 90 R HA -0.236 4.151 4.340 0.078 0.000 0.238 90 R C 2.331 178.447 176.300 -0.306 0.000 1.136 90 R CA 2.120 58.037 56.100 -0.305 0.000 0.959 90 R CB -0.225 29.983 30.300 -0.154 0.000 0.856 90 R HN 0.602 nan 8.270 nan 0.000 0.437 91 E N -0.630 119.463 120.200 -0.178 0.000 2.150 91 E HA -0.167 4.229 4.350 0.078 0.000 0.193 91 E C 1.757 178.296 176.600 -0.102 0.000 0.985 91 E CA 0.990 57.320 56.400 -0.117 0.000 0.814 91 E CB -0.002 29.645 29.700 -0.087 0.000 0.752 91 E HN 0.496 nan 8.360 nan 0.000 0.466 92 A N 0.761 123.495 122.820 -0.144 0.000 1.898 92 A HA -0.135 4.232 4.320 0.078 0.000 0.216 92 A C 2.121 179.645 177.584 -0.100 0.000 1.181 92 A CA 0.877 52.864 52.037 -0.082 0.000 0.620 92 A CB -0.542 18.392 19.000 -0.109 0.000 0.819 92 A HN 0.197 nan 8.150 nan 0.000 0.442 93 L N -0.723 120.278 121.223 -0.369 0.000 2.046 93 L HA -0.209 4.178 4.340 0.078 0.000 0.208 93 L C 2.582 179.217 176.870 -0.393 0.000 1.077 93 L CA 1.697 56.209 54.840 -0.546 0.000 0.747 93 L CB -0.749 40.682 42.059 -1.047 0.000 0.896 93 L HN 0.460 nan 8.230 nan 0.000 0.432 94 E N -0.245 119.732 120.200 -0.373 0.000 2.085 94 E HA -0.269 4.127 4.350 0.078 0.000 0.194 94 E C 2.022 178.618 176.600 -0.007 0.000 0.994 94 E CA 1.516 57.843 56.400 -0.122 0.000 0.801 94 E CB -0.196 29.468 29.700 -0.060 0.000 0.743 94 E HN 0.350 nan 8.360 nan 0.000 0.453 95 F N 1.117 121.002 119.950 -0.107 0.000 2.102 95 F HA -0.220 4.295 4.527 -0.020 0.000 0.298 95 F C 2.108 177.892 175.800 -0.028 0.000 1.105 95 F CA 1.084 59.051 58.000 -0.055 0.000 1.239 95 F CB -0.310 38.659 39.000 -0.052 0.000 0.991 95 F HN -0.202 nan 8.300 nan 0.000 0.474 96 V N 0.676 120.565 119.914 -0.043 0.000 2.332 96 V HA -0.328 3.839 4.120 0.078 0.000 0.248 96 V C 2.521 178.530 176.094 -0.143 0.000 1.055 96 V CA 2.013 64.256 62.300 -0.096 0.000 1.038 96 V CB -0.758 31.106 31.823 0.067 0.000 0.651 96 V HN 0.202 nan 8.190 nan 0.000 0.450 97 K N 0.910 121.251 120.400 -0.098 0.000 2.097 97 K HA -0.103 4.264 4.320 0.078 0.000 0.206 97 K C 2.494 179.034 176.600 -0.101 0.000 1.049 97 K CA 1.711 57.959 56.287 -0.065 0.000 0.933 97 K CB -0.999 31.500 32.500 -0.003 0.000 0.717 97 K HN 0.682 nan 8.250 nan 0.000 0.442 98 S N 0.963 116.573 115.700 -0.149 0.000 2.440 98 S HA -0.092 4.425 4.470 0.078 0.000 0.238 98 S C 1.445 175.912 174.600 -0.222 0.000 1.010 98 S CA 0.930 59.031 58.200 -0.165 0.000 0.972 98 S CB -0.019 63.085 63.200 -0.161 0.000 0.774 98 S HN 0.096 nan 8.310 nan 0.000 0.501 99 K N 0.824 121.038 120.400 -0.310 0.000 2.404 99 K HA 0.239 4.606 4.320 0.078 0.000 0.194 99 K C 0.134 176.653 176.600 -0.135 0.000 1.023 99 K CA -0.043 56.087 56.287 -0.261 0.000 1.094 99 K CB -0.128 32.154 32.500 -0.364 0.000 0.841 99 K HN 0.456 nan 8.250 nan 0.000 0.523 100 R N 0.640 121.079 120.500 -0.103 0.000 3.333 100 R HA -0.159 4.228 4.340 0.078 0.000 0.256 100 R C -0.392 175.886 176.300 -0.037 0.000 1.010 100 R CA 0.415 56.482 56.100 -0.055 0.000 0.680 100 R CB -2.080 28.195 30.300 -0.041 0.000 1.102 100 R HN 0.200 nan 8.270 nan 0.000 0.440 101 I N 0.406 120.952 120.570 -0.040 0.000 2.562 101 I HA 0.253 4.469 4.170 0.078 0.000 0.301 101 I C 0.667 176.798 176.117 0.023 0.000 1.003 101 I CA -0.947 60.349 61.300 -0.006 0.000 1.127 101 I CB 1.768 39.762 38.000 -0.010 0.000 1.304 101 I HN 0.017 nan 8.210 nan 0.000 0.446 102 K N 3.781 124.210 120.400 0.048 0.000 2.237 102 K HA 0.406 4.773 4.320 0.078 0.000 0.270 102 K C -1.057 175.614 176.600 0.118 0.000 1.015 102 K CA -0.480 55.851 56.287 0.074 0.000 0.949 102 K CB 0.911 33.458 32.500 0.078 0.000 0.976 102 K HN 0.179 nan 8.250 nan 0.000 0.472 103 L N 1.856 123.167 121.223 0.147 0.000 2.362 103 L HA 0.574 4.961 4.340 0.078 0.000 0.275 103 L C -1.302 175.806 176.870 0.396 0.000 0.998 103 L CA -0.197 54.783 54.840 0.233 0.000 0.820 103 L CB 1.506 43.594 42.059 0.047 0.000 1.270 103 L HN 0.776 nan 8.230 nan 0.000 0.415 104 A N 4.324 127.444 122.820 0.501 0.000 2.469 104 A HA 0.833 5.200 4.320 0.078 0.000 0.299 104 A C -1.869 175.927 177.584 0.352 0.000 1.098 104 A CA -0.559 51.720 52.037 0.403 0.000 0.737 104 A CB 1.652 20.772 19.000 0.200 0.000 1.312 104 A HN 0.700 nan 8.150 nan 0.000 0.414 105 L N 1.047 122.199 121.223 -0.118 0.000 2.346 105 L HA 0.863 5.250 4.340 0.078 0.000 0.276 105 L C -0.126 176.544 176.870 -0.334 0.000 1.006 105 L CA -0.040 54.560 54.840 -0.400 0.000 0.817 105 L CB 1.753 43.224 42.059 -0.980 0.000 1.272 105 L HN 1.062 nan 8.230 nan 0.000 0.421 106 A N 2.844 125.520 122.820 -0.241 0.000 2.356 106 A HA 0.783 5.149 4.320 0.078 0.000 0.310 106 A C -0.722 176.718 177.584 -0.241 0.000 1.075 106 A CA -0.353 51.478 52.037 -0.343 0.000 0.746 106 A CB 1.630 20.328 19.000 -0.502 0.000 1.221 106 A HN 0.663 nan 8.150 nan 0.000 0.443 107 T N 0.334 114.740 114.554 -0.248 0.000 2.923 107 T HA 0.433 4.830 4.350 0.078 0.000 0.311 107 T C 0.802 175.484 174.700 -0.030 0.000 1.183 107 T CA 0.144 62.193 62.100 -0.086 0.000 1.020 107 T CB 1.468 70.328 68.868 -0.013 0.000 1.165 107 T HN 0.493 nan 8.240 nan 0.000 0.482 108 S N 1.766 117.477 115.700 0.020 0.000 2.481 108 S HA 0.060 4.577 4.470 0.078 0.000 0.231 108 S C 0.954 175.608 174.600 0.090 0.000 0.996 108 S CA 0.387 58.614 58.200 0.045 0.000 0.942 108 S CB -0.056 63.174 63.200 0.050 0.000 0.768 108 S HN 0.821 nan 8.310 nan 0.000 0.520 109 T N 4.451 119.077 114.554 0.120 0.000 2.888 109 T HA 0.189 4.586 4.350 0.078 0.000 0.301 109 T C -2.451 172.357 174.700 0.180 0.000 1.001 109 T CA -0.957 61.231 62.100 0.147 0.000 1.147 109 T CB 0.641 69.605 68.868 0.160 0.000 0.931 109 T HN 0.040 nan 8.240 nan 0.000 0.541 110 P HA 0.024 nan 4.420 nan 0.000 0.267 110 P C 0.919 178.203 177.300 -0.027 0.000 1.201 110 P CA -0.137 63.008 63.100 0.075 0.000 0.775 110 P CB 0.506 32.228 31.700 0.036 0.000 0.854 111 Q N 2.764 122.451 119.800 -0.188 0.000 2.029 111 Q HA -0.308 4.079 4.340 0.078 0.000 0.209 111 Q C 2.119 177.796 176.000 -0.538 0.000 0.999 111 Q CA 1.915 57.250 55.803 -0.779 0.000 0.857 111 Q CB -0.161 28.172 28.738 -0.675 0.000 0.926 111 Q HN 0.262 nan 8.270 nan 0.000 0.415 112 R N 0.127 120.471 120.500 -0.261 0.000 2.073 112 R HA -0.172 4.215 4.340 0.078 0.000 0.234 112 R C 2.269 178.510 176.300 -0.098 0.000 1.134 112 R CA 1.783 57.784 56.100 -0.164 0.000 0.952 112 R CB -0.202 30.045 30.300 -0.088 0.000 0.850 112 R HN 0.392 nan 8.270 nan 0.000 0.433 113 E N -0.324 119.849 120.200 -0.045 0.000 2.058 113 E HA -0.219 4.178 4.350 0.078 0.000 0.194 113 E C 1.762 178.382 176.600 0.033 0.000 0.997 113 E CA 1.301 57.718 56.400 0.029 0.000 0.801 113 E CB -0.108 29.638 29.700 0.076 0.000 0.746 113 E HN 0.489 nan 8.360 nan 0.000 0.450 114 A N 1.038 123.864 122.820 0.009 0.000 1.902 114 A HA -0.145 4.222 4.320 0.078 0.000 0.217 114 A C 2.224 179.837 177.584 0.048 0.000 1.181 114 A CA 1.077 53.162 52.037 0.080 0.000 0.623 114 A CB -0.678 18.468 19.000 0.243 0.000 0.818 114 A HN 0.288 nan 8.150 nan 0.000 0.443 115 L N -0.835 120.343 121.223 -0.075 0.000 2.083 115 L HA -0.192 4.195 4.340 0.078 0.000 0.209 115 L C 2.652 179.525 176.870 0.006 0.000 1.083 115 L CA 1.595 56.412 54.840 -0.038 0.000 0.752 115 L CB -0.406 41.575 42.059 -0.130 0.000 0.899 115 L HN 0.382 nan 8.230 nan 0.000 0.433 116 E N 0.507 120.708 120.200 0.002 0.000 2.106 116 E HA -0.160 4.236 4.350 0.078 0.000 0.192 116 E C 2.267 178.894 176.600 0.045 0.000 0.984 116 E CA 1.161 57.573 56.400 0.021 0.000 0.806 116 E CB 0.070 29.781 29.700 0.019 0.000 0.750 116 E HN 0.288 nan 8.360 nan 0.000 0.458 117 R N 0.012 120.550 120.500 0.063 0.000 2.073 117 R HA -0.085 4.302 4.340 0.078 0.000 0.234 117 R C 2.614 178.951 176.300 0.062 0.000 1.134 117 R CA 1.394 57.534 56.100 0.067 0.000 0.952 117 R CB -0.797 29.544 30.300 0.067 0.000 0.850 117 R HN 0.251 nan 8.270 nan 0.000 0.433 118 L N 0.454 121.723 121.223 0.076 0.000 2.083 118 L HA -0.131 4.255 4.340 0.078 0.000 0.209 118 L C 2.933 179.855 176.870 0.087 0.000 1.083 118 L CA 1.266 56.165 54.840 0.098 0.000 0.752 118 L CB -0.405 41.731 42.059 0.129 0.000 0.899 118 L HN 0.184 nan 8.230 nan 0.000 0.433 119 R N 0.189 120.728 120.500 0.064 0.000 2.081 119 R HA -0.181 4.206 4.340 0.078 0.000 0.235 119 R C 2.489 178.812 176.300 0.038 0.000 1.131 119 R CA 1.379 57.507 56.100 0.046 0.000 0.960 119 R CB -0.122 30.195 30.300 0.029 0.000 0.856 119 R HN 0.172 nan 8.270 nan 0.000 0.436 120 R N 0.183 120.706 120.500 0.038 0.000 2.127 120 R HA -0.082 4.304 4.340 0.078 0.000 0.238 120 R C 1.703 178.024 176.300 0.035 0.000 1.134 120 R CA 1.296 57.416 56.100 0.033 0.000 0.975 120 R CB -0.059 30.264 30.300 0.037 0.000 0.865 120 R HN 0.277 nan 8.270 nan 0.000 0.447 121 L N -0.070 121.181 121.223 0.046 0.000 2.592 121 L HA 0.073 4.460 4.340 0.078 0.000 0.227 121 L C 0.088 176.999 176.870 0.067 0.000 1.127 121 L CA -0.056 54.814 54.840 0.050 0.000 0.884 121 L CB 0.056 42.145 42.059 0.050 0.000 1.065 121 L HN 0.204 nan 8.230 nan 0.000 0.457 122 D N 0.545 120.982 120.400 0.062 0.000 2.708 122 D HA -0.225 4.462 4.640 0.078 0.000 0.236 122 D C 0.580 176.948 176.300 0.114 0.000 1.146 122 D CA 0.713 54.746 54.000 0.055 0.000 0.662 122 D CB -0.925 39.894 40.800 0.031 0.000 1.059 122 D HN 0.301 nan 8.370 nan 0.000 0.428 123 L N -0.627 120.700 121.223 0.173 0.000 2.731 123 L HA 0.208 4.595 4.340 0.078 0.000 0.240 123 L C 2.171 179.274 176.870 0.388 0.000 1.120 123 L CA -0.028 55.013 54.840 0.335 0.000 0.913 123 L CB 0.064 42.292 42.059 0.283 0.000 1.213 123 L HN 0.128 nan 8.230 nan 0.000 0.515 124 E N 1.965 122.306 120.200 0.234 0.000 2.110 124 E HA -0.247 4.150 4.350 0.078 0.000 0.193 124 E C 1.969 178.680 176.600 0.184 0.000 0.988 124 E CA 1.413 57.966 56.400 0.254 0.000 0.804 124 E CB 0.202 29.985 29.700 0.139 0.000 0.745 124 E HN 0.495 nan 8.360 nan 0.000 0.458 125 K N -0.525 119.843 120.400 -0.054 0.000 2.280 125 K HA -0.179 4.188 4.320 0.078 0.000 0.202 125 K C 1.443 177.866 176.600 -0.296 0.000 1.047 125 K CA 1.368 57.530 56.287 -0.209 0.000 0.942 125 K CB -0.358 31.927 32.500 -0.359 0.000 0.739 125 K HN 0.214 nan 8.250 nan 0.000 0.457 126 Y N 0.664 120.891 120.300 -0.123 0.000 2.373 126 Y HA 0.079 4.673 4.550 0.074 0.000 0.293 126 Y C 0.576 176.253 175.900 -0.371 0.000 1.129 126 Y CA 0.055 57.950 58.100 -0.341 0.000 1.226 126 Y CB -0.234 37.855 38.460 -0.618 0.000 1.000 126 Y HN -0.120 nan 8.280 nan 0.000 0.549 127 F N 1.003 121.033 119.950 0.133 0.000 2.396 127 F HA 0.139 4.721 4.527 0.093 0.000 0.343 127 F C 1.186 177.031 175.800 0.075 0.000 1.104 127 F CA -0.696 57.368 58.000 0.106 0.000 1.161 127 F CB 0.705 39.761 39.000 0.095 0.000 1.146 127 F HN 0.003 nan 8.300 nan 0.000 0.522 128 D N 1.114 121.658 120.400 0.241 0.000 2.216 128 D HA 0.062 4.749 4.640 0.078 0.000 0.208 128 D C 0.521 176.913 176.300 0.153 0.000 0.960 128 D CA 1.167 55.261 54.000 0.156 0.000 0.861 128 D CB 0.556 41.427 40.800 0.119 0.000 0.985 128 D HN 0.145 nan 8.370 nan 0.000 0.493 132 F N 0.748 120.661 119.950 -0.061 0.000 2.598 132 F HA 0.711 5.285 4.527 0.077 0.000 0.327 132 F C 1.424 177.201 175.800 -0.038 0.000 1.057 132 F CA -0.015 57.956 58.000 -0.048 0.000 0.957 132 F CB 1.878 40.861 39.000 -0.029 0.000 1.278 132 F HN 0.579 nan 8.300 nan 0.000 0.484 133 G N -0.297 108.602 108.800 0.165 0.000 2.471 133 G HA2 -0.172 3.835 3.960 0.078 0.000 0.219 133 G HA3 -0.172 3.835 3.960 0.078 0.000 0.219 133 G C 0.812 175.757 174.900 0.076 0.000 1.125 133 G CA 0.804 45.953 45.100 0.081 0.000 0.775 133 G HN 0.689 nan 8.290 nan 0.000 0.548 134 D N -0.065 120.394 120.400 0.099 0.000 2.328 134 D HA -0.002 4.685 4.640 0.078 0.000 0.226 134 D C 1.646 177.985 176.300 0.065 0.000 1.066 134 D CA 0.124 54.164 54.000 0.067 0.000 0.861 134 D CB -0.168 40.662 40.800 0.049 0.000 0.912 134 D HN 0.384 nan 8.370 nan 0.000 0.521 135 Q N 0.085 119.932 119.800 0.079 0.000 2.247 135 Q HA 0.185 4.572 4.340 0.078 0.000 0.211 135 Q C 0.315 176.334 176.000 0.033 0.000 0.861 135 Q CA -0.081 55.760 55.803 0.063 0.000 0.949 135 Q CB 1.604 30.398 28.738 0.093 0.000 1.115 135 Q HN 0.327 nan 8.270 nan 0.000 0.507 136 V N -3.135 116.794 119.914 0.025 0.000 3.001 136 V HA 0.373 4.539 4.120 0.078 0.000 0.314 136 V C 0.648 176.753 176.094 0.018 0.000 1.099 136 V CA -0.992 61.317 62.300 0.014 0.000 0.989 136 V CB 2.177 34.000 31.823 0.001 0.000 1.040 136 V HN -0.077 nan 8.190 nan 0.000 0.434 137 K N 1.956 122.366 120.400 0.017 0.000 2.031 137 K HA 0.074 4.441 4.320 0.078 0.000 0.205 137 K C 0.422 177.033 176.600 0.019 0.000 1.049 137 K CA 1.480 57.778 56.287 0.017 0.000 0.939 137 K CB 0.010 32.519 32.500 0.016 0.000 0.717 137 K HN 0.887 nan 8.250 nan 0.000 0.438 138 N N -0.208 118.503 118.700 0.018 0.000 2.354 138 N HA 0.274 5.061 4.740 0.078 0.000 0.287 138 N C -0.742 174.781 175.510 0.021 0.000 1.016 138 N CA -0.718 52.344 53.050 0.020 0.000 0.871 138 N CB 2.036 40.535 38.487 0.020 0.000 1.299 138 N HN 0.225 nan 8.380 nan 0.000 0.482 139 G N 0.794 109.609 108.800 0.024 0.000 2.525 139 G HA2 0.245 4.252 3.960 0.078 0.000 0.287 139 G HA3 0.245 4.252 3.960 0.078 0.000 0.287 139 G C -0.399 174.522 174.900 0.035 0.000 1.350 139 G CA -0.595 44.520 45.100 0.025 0.000 1.039 139 G HN 0.428 nan 8.290 nan 0.000 0.513 140 K N 0.959 121.384 120.400 0.043 0.000 2.524 140 K HA 0.052 4.419 4.320 0.078 0.000 0.279 140 K C -1.504 175.125 176.600 0.049 0.000 0.993 140 K CA -0.423 55.901 56.287 0.063 0.000 1.030 140 K CB 0.843 33.391 32.500 0.080 0.000 0.891 140 K HN 0.260 nan 8.250 nan 0.000 0.488 141 P HA -0.040 nan 4.420 nan 0.000 0.257 141 P C -0.469 176.863 177.300 0.053 0.000 1.281 141 P CA 0.164 63.294 63.100 0.051 0.000 0.826 141 P CB 0.202 31.921 31.700 0.033 0.000 1.237 142 D N 2.408 122.837 120.400 0.049 0.000 2.455 142 D HA -0.002 4.685 4.640 0.078 0.000 0.241 142 D C -1.223 175.118 176.300 0.069 0.000 1.138 142 D CA -1.325 52.702 54.000 0.045 0.000 0.877 142 D CB 1.525 42.345 40.800 0.035 0.000 1.187 142 D HN 0.068 nan 8.370 nan 0.000 0.451 143 P HA -0.066 nan 4.420 nan 0.000 0.237 143 P C 1.051 178.408 177.300 0.095 0.000 1.178 143 P CA 0.398 63.560 63.100 0.103 0.000 0.766 143 P CB 0.341 32.081 31.700 0.066 0.000 0.876 144 E N 0.506 120.738 120.200 0.054 0.000 2.086 144 E HA -0.228 4.169 4.350 0.078 0.000 0.205 144 E C 1.915 178.518 176.600 0.005 0.000 1.027 144 E CA 1.205 57.622 56.400 0.029 0.000 0.830 144 E CB -0.511 29.199 29.700 0.018 0.000 0.751 144 E HN 0.192 nan 8.360 nan 0.000 0.456 145 I N -0.364 120.188 120.570 -0.030 0.000 2.226 145 I HA -0.304 3.913 4.170 0.078 0.000 0.245 145 I C 1.783 177.762 176.117 -0.231 0.000 1.100 145 I CA 1.358 62.568 61.300 -0.150 0.000 1.374 145 I CB -0.054 37.810 38.000 -0.227 0.000 1.057 145 I HN 0.232 nan 8.210 nan 0.000 0.413 146 Y N 0.520 120.812 120.300 -0.012 0.000 2.263 146 Y HA -0.144 4.452 4.550 0.076 0.000 0.292 146 Y C 2.283 178.178 175.900 -0.009 0.000 1.130 146 Y CA 1.202 59.293 58.100 -0.014 0.000 1.179 146 Y CB -0.385 38.066 38.460 -0.016 0.000 0.998 146 Y HN 0.114 nan 8.280 nan 0.000 0.532 147 L N -1.078 120.217 121.223 0.121 0.000 2.042 147 L HA -0.245 4.142 4.340 0.078 0.000 0.210 147 L C 2.311 179.202 176.870 0.036 0.000 1.076 147 L CA 0.926 55.806 54.840 0.068 0.000 0.749 147 L CB -0.612 41.477 42.059 0.050 0.000 0.893 147 L HN 0.249 nan 8.230 nan 0.000 0.432 148 L N -0.739 120.488 121.223 0.007 0.000 2.093 148 L HA -0.117 4.270 4.340 0.078 0.000 0.208 148 L C 2.367 179.228 176.870 -0.014 0.000 1.085 148 L CA 1.492 56.327 54.840 -0.009 0.000 0.755 148 L CB -0.347 41.695 42.059 -0.028 0.000 0.904 148 L HN -0.081 nan 8.230 nan 0.000 0.435 149 V N -0.246 119.647 119.914 -0.035 0.000 2.287 149 V HA -0.330 3.837 4.120 0.078 0.000 0.248 149 V C 2.583 178.698 176.094 0.035 0.000 1.053 149 V CA 2.122 64.412 62.300 -0.018 0.000 1.027 149 V CB -0.615 31.190 31.823 -0.030 0.000 0.646 149 V HN 0.427 nan 8.190 nan 0.000 0.447 150 L N -0.261 120.997 121.223 0.058 0.000 2.046 150 L HA -0.229 4.157 4.340 0.078 0.000 0.208 150 L C 2.586 179.480 176.870 0.040 0.000 1.077 150 L CA 2.083 56.957 54.840 0.058 0.000 0.747 150 L CB -0.605 41.490 42.059 0.061 0.000 0.896 150 L HN 0.437 nan 8.230 nan 0.000 0.432 151 E N 0.459 120.678 120.200 0.032 0.000 2.031 151 E HA -0.232 4.164 4.350 0.078 0.000 0.193 151 E C 2.387 179.003 176.600 0.026 0.000 0.994 151 E CA 1.241 57.656 56.400 0.026 0.000 0.800 151 E CB 0.079 29.791 29.700 0.021 0.000 0.752 151 E HN 0.338 nan 8.360 nan 0.000 0.447 152 R N -0.083 120.432 120.500 0.024 0.000 2.115 152 R HA -0.056 4.331 4.340 0.078 0.000 0.230 152 R C 2.485 178.807 176.300 0.037 0.000 1.111 152 R CA 0.928 57.044 56.100 0.028 0.000 0.976 152 R CB -0.164 30.149 30.300 0.022 0.000 0.870 152 R HN 0.288 nan 8.270 nan 0.000 0.445 153 L N 0.442 121.690 121.223 0.042 0.000 2.313 153 L HA -0.037 4.349 4.340 0.078 0.000 0.214 153 L C 0.389 177.284 176.870 0.042 0.000 1.119 153 L CA 0.124 54.994 54.840 0.050 0.000 0.809 153 L CB -0.394 41.702 42.059 0.062 0.000 0.933 153 L HN 0.269 nan 8.230 nan 0.000 0.449 154 N N 0.356 119.077 118.700 0.035 0.000 2.714 154 N HA -0.171 4.616 4.740 0.078 0.000 0.253 154 N C -0.780 174.747 175.510 0.029 0.000 1.024 154 N CA 0.843 53.911 53.050 0.030 0.000 0.726 154 N CB -0.879 37.624 38.487 0.026 0.000 0.908 154 N HN 0.241 nan 8.380 nan 0.000 0.542 155 V N -2.457 117.477 119.914 0.033 0.000 2.962 155 V HA 0.868 5.035 4.120 0.078 0.000 0.313 155 V C 0.609 176.719 176.094 0.027 0.000 1.099 155 V CA -0.598 61.721 62.300 0.030 0.000 0.971 155 V CB 1.980 33.825 31.823 0.037 0.000 1.028 155 V HN 0.411 nan 8.190 nan 0.000 0.430 156 V N 0.493 120.419 119.914 0.020 0.000 2.732 156 V HA 0.542 4.709 4.120 0.078 0.000 0.297 156 V C -1.214 174.887 176.094 0.011 0.000 1.060 156 V CA -1.028 61.281 62.300 0.014 0.000 1.038 156 V CB 0.751 32.579 31.823 0.009 0.000 1.003 156 V HN 0.803 nan 8.190 nan 0.000 0.481 157 P HA -0.140 nan 4.420 nan 0.000 0.222 157 P C 1.123 178.411 177.300 -0.019 0.000 1.147 157 P CA 1.388 64.484 63.100 -0.006 0.000 0.790 157 P CB 0.107 31.798 31.700 -0.015 0.000 0.780 158 E N 1.042 121.232 120.200 -0.016 0.000 2.478 158 E HA -0.115 4.282 4.350 0.078 0.000 0.198 158 E C 0.865 177.459 176.600 -0.011 0.000 1.046 158 E CA 0.726 57.114 56.400 -0.020 0.000 0.870 158 E CB -0.392 29.298 29.700 -0.017 0.000 0.818 158 E HN 0.307 nan 8.360 nan 0.000 0.527 159 K N 1.160 121.559 120.400 -0.001 0.000 2.455 159 K HA 0.188 4.555 4.320 0.078 0.000 0.206 159 K C 0.229 176.838 176.600 0.016 0.000 1.027 159 K CA -0.021 56.271 56.287 0.009 0.000 1.113 159 K CB 1.341 33.849 32.500 0.014 0.000 0.850 159 K HN 0.076 nan 8.250 nan 0.000 0.503 160 V N -2.663 117.254 119.914 0.005 0.000 2.864 160 V HA 0.633 4.799 4.120 0.078 0.000 0.314 160 V C -0.358 175.723 176.094 -0.022 0.000 1.073 160 V CA -0.908 61.398 62.300 0.010 0.000 0.956 160 V CB 2.155 33.992 31.823 0.023 0.000 1.023 160 V HN -0.230 nan 8.190 nan 0.000 0.435 161 V N 3.250 123.148 119.914 -0.025 0.000 2.555 161 V HA 0.659 4.826 4.120 0.078 0.000 0.302 161 V C -0.243 175.728 176.094 -0.206 0.000 1.038 161 V CA -0.468 61.767 62.300 -0.108 0.000 0.887 161 V CB 1.829 33.609 31.823 -0.070 0.000 0.991 161 V HN 0.843 nan 8.190 nan 0.000 0.434 162 V N 4.411 124.121 119.914 -0.339 0.000 2.628 162 V HA 0.559 4.726 4.120 0.078 0.000 0.306 162 V C -1.034 174.710 176.094 -0.582 0.000 1.045 162 V CA -0.552 61.556 62.300 -0.321 0.000 0.905 162 V CB 1.930 33.588 31.823 -0.275 0.000 0.997 162 V HN 0.691 nan 8.190 nan 0.000 0.436 163 F N 2.857 122.698 119.950 -0.181 0.000 2.403 163 F HA 0.599 5.177 4.527 0.085 0.000 0.355 163 F C 0.404 176.207 175.800 0.005 0.000 1.119 163 F CA -0.321 57.608 58.000 -0.119 0.000 1.007 163 F CB 1.352 40.163 39.000 -0.314 0.000 1.194 163 F HN 0.360 nan 8.300 nan 0.000 0.443 164 E N 1.949 122.229 120.200 0.132 0.000 2.359 164 E HA 0.254 4.651 4.350 0.078 0.000 0.266 164 E C -0.419 176.255 176.600 0.124 0.000 0.920 164 E CA -0.164 56.311 56.400 0.125 0.000 0.788 164 E CB 2.178 31.903 29.700 0.042 0.000 1.279 164 E HN 0.659 nan 8.360 nan 0.000 0.438 165 D N -1.002 119.474 120.400 0.128 0.000 2.525 165 D HA 0.008 4.695 4.640 0.078 0.000 0.231 165 D C -0.219 176.140 176.300 0.100 0.000 1.216 165 D CA -0.083 53.991 54.000 0.124 0.000 0.813 165 D CB 0.282 41.204 40.800 0.203 0.000 1.108 165 D HN 0.171 nan 8.370 nan 0.000 0.524 166 S N -0.853 114.896 115.700 0.082 0.000 2.568 166 S HA 0.380 4.897 4.470 0.078 0.000 0.293 166 S C 0.874 175.497 174.600 0.039 0.000 1.089 166 S CA -0.684 57.553 58.200 0.061 0.000 0.945 166 S CB 3.156 66.395 63.200 0.065 0.000 1.077 166 S HN -0.005 nan 8.310 nan 0.000 0.485 167 K N 1.385 121.801 120.400 0.027 0.000 2.020 167 K HA -0.134 4.233 4.320 0.078 0.000 0.212 167 K C 1.878 178.488 176.600 0.017 0.000 1.050 167 K CA 2.148 58.443 56.287 0.013 0.000 0.929 167 K CB -0.658 31.849 32.500 0.011 0.000 0.714 167 K HN 0.604 nan 8.250 nan 0.000 0.443 168 S N -0.182 115.537 115.700 0.031 0.000 2.399 168 S HA -0.076 4.440 4.470 0.078 0.000 0.231 168 S C 1.837 176.475 174.600 0.062 0.000 1.022 168 S CA 1.123 59.348 58.200 0.040 0.000 0.983 168 S CB -0.320 62.907 63.200 0.045 0.000 0.803 168 S HN 0.648 nan 8.310 nan 0.000 0.480 169 G N 1.245 110.093 108.800 0.079 0.000 2.404 169 G HA2 -0.139 3.868 3.960 0.078 0.000 0.215 169 G HA3 -0.139 3.868 3.960 0.078 0.000 0.215 169 G C 1.449 176.376 174.900 0.045 0.000 1.174 169 G CA 0.920 46.101 45.100 0.134 0.000 0.780 169 G HN 0.420 nan 8.290 nan 0.000 0.537 170 V N 0.859 120.766 119.914 -0.011 0.000 2.343 170 V HA -0.186 3.981 4.120 0.078 0.000 0.247 170 V C 2.678 178.716 176.094 -0.093 0.000 1.051 170 V CA 2.245 64.493 62.300 -0.086 0.000 1.036 170 V CB -0.578 31.203 31.823 -0.071 0.000 0.654 170 V HN 0.468 nan 8.190 nan 0.000 0.451 171 E N 0.302 120.477 120.200 -0.041 0.000 2.085 171 E HA -0.230 4.167 4.350 0.078 0.000 0.194 171 E C 2.329 178.912 176.600 -0.028 0.000 0.994 171 E CA 1.404 57.784 56.400 -0.033 0.000 0.801 171 E CB -0.355 29.341 29.700 -0.007 0.000 0.743 171 E HN 0.616 nan 8.360 nan 0.000 0.453 172 A N 1.418 124.247 122.820 0.015 0.000 1.877 172 A HA -0.108 4.259 4.320 0.078 0.000 0.216 172 A C 2.389 179.968 177.584 -0.008 0.000 1.186 172 A CA 1.718 53.805 52.037 0.083 0.000 0.620 172 A CB -0.661 18.482 19.000 0.237 0.000 0.822 172 A HN 0.299 nan 8.150 nan 0.000 0.443 173 A N -0.343 122.294 122.820 -0.306 0.000 1.898 173 A HA -0.133 4.234 4.320 0.078 0.000 0.216 173 A C 2.081 179.489 177.584 -0.293 0.000 1.181 173 A CA 2.283 53.928 52.037 -0.653 0.000 0.620 173 A CB -0.428 17.949 19.000 -1.038 0.000 0.819 173 A HN 0.446 nan 8.150 nan 0.000 0.442 174 K N 0.349 120.623 120.400 -0.211 0.000 2.032 174 K HA -0.076 4.291 4.320 0.078 0.000 0.209 174 K C 2.132 178.680 176.600 -0.086 0.000 1.048 174 K CA 1.913 58.117 56.287 -0.138 0.000 0.927 174 K CB -0.427 32.004 32.500 -0.114 0.000 0.712 174 K HN 0.370 nan 8.250 nan 0.000 0.441 175 S N -0.072 115.593 115.700 -0.058 0.000 2.419 175 S HA -0.077 4.440 4.470 0.078 0.000 0.233 175 S C 1.705 176.298 174.600 -0.012 0.000 1.016 175 S CA 0.966 59.151 58.200 -0.025 0.000 0.974 175 S CB -0.224 62.974 63.200 -0.004 0.000 0.786 175 S HN 0.495 nan 8.310 nan 0.000 0.492 176 A N 0.299 123.112 122.820 -0.011 0.000 2.235 176 A HA 0.470 4.837 4.320 0.078 0.000 0.208 176 A C 1.658 179.234 177.584 -0.012 0.000 1.172 176 A CA 0.839 52.883 52.037 0.013 0.000 0.786 176 A CB -0.677 18.364 19.000 0.068 0.000 0.804 176 A HN 0.836 nan 8.150 nan 0.000 0.479 177 G N -1.146 107.630 108.800 -0.039 0.000 2.159 177 G HA2 -0.192 3.814 3.960 0.078 0.000 0.227 177 G HA3 -0.192 3.814 3.960 0.078 0.000 0.227 177 G C 0.065 174.928 174.900 -0.062 0.000 0.986 177 G CA 0.075 45.149 45.100 -0.042 0.000 0.651 177 G HN 0.436 nan 8.290 nan 0.000 0.523 178 I N 1.068 121.581 120.570 -0.094 0.000 2.371 178 I HA 0.282 4.498 4.170 0.078 0.000 0.290 178 I C 1.260 177.292 176.117 -0.142 0.000 1.028 178 I CA -0.598 60.629 61.300 -0.121 0.000 1.345 178 I CB 1.158 39.053 38.000 -0.176 0.000 1.407 178 I HN -0.031 nan 8.210 nan 0.000 0.501 179 E N 5.029 125.153 120.200 -0.126 0.000 2.201 179 E HA 0.067 4.464 4.350 0.078 0.000 0.193 179 E C 0.477 176.965 176.600 -0.186 0.000 0.957 179 E CA 0.557 56.874 56.400 -0.138 0.000 0.858 179 E CB 0.253 29.891 29.700 -0.104 0.000 0.816 179 E HN 0.487 nan 8.360 nan 0.000 0.475 180 R N 1.422 121.814 120.500 -0.180 0.000 3.268 180 R HA 0.310 4.697 4.340 0.078 0.000 0.217 180 R C -0.162 175.953 176.300 -0.310 0.000 1.568 180 R CA 0.064 56.026 56.100 -0.231 0.000 1.322 180 R CB -0.365 29.866 30.300 -0.115 0.000 1.280 180 R HN -0.001 nan 8.270 nan 0.000 0.667 181 I N 2.329 122.659 120.570 -0.400 0.000 2.362 181 I HA 0.244 4.461 4.170 0.078 0.000 0.289 181 I C -0.458 175.364 176.117 -0.491 0.000 0.994 181 I CA -0.931 60.138 61.300 -0.384 0.000 1.158 181 I CB 0.997 38.818 38.000 -0.300 0.000 1.315 181 I HN 0.272 nan 8.210 nan 0.000 0.451 182 Y N 3.605 123.658 120.300 -0.410 0.000 2.342 182 Y HA 0.549 5.151 4.550 0.086 0.000 0.334 182 Y C 0.943 176.769 175.900 -0.124 0.000 1.067 182 Y CA -0.594 57.347 58.100 -0.265 0.000 1.128 182 Y CB 1.871 40.139 38.460 -0.321 0.000 1.200 182 Y HN 0.567 nan 8.280 nan 0.000 0.464 183 G N 2.456 111.289 108.800 0.055 0.000 2.320 183 G HA2 0.464 4.470 3.960 0.078 0.000 0.300 183 G HA3 0.464 4.470 3.960 0.078 0.000 0.300 183 G C -1.131 173.819 174.900 0.083 0.000 1.126 183 G CA -0.440 44.688 45.100 0.047 0.000 0.896 183 G HN 0.463 nan 8.290 nan 0.000 0.436 184 V N 3.581 123.541 119.914 0.076 0.000 2.406 184 V HA 0.468 4.635 4.120 0.078 0.000 0.272 184 V C 0.576 176.535 176.094 -0.225 0.000 1.043 184 V CA -0.428 61.873 62.300 0.001 0.000 0.915 184 V CB 0.871 32.745 31.823 0.085 0.000 0.988 184 V HN 0.738 nan 8.190 nan 0.000 0.466 185 V N 2.222 121.936 119.914 -0.334 0.000 3.046 185 V HA 0.641 4.808 4.120 0.078 0.000 0.316 185 V C 0.148 175.876 176.094 -0.610 0.000 1.104 185 V CA -0.550 61.501 62.300 -0.416 0.000 1.006 185 V CB 2.223 33.966 31.823 -0.135 0.000 1.058 185 V HN 0.780 nan 8.190 nan 0.000 0.440 186 H N 0.634 119.723 119.070 0.031 0.000 3.233 186 H HA 0.421 5.023 4.556 0.077 0.000 0.263 186 H C 0.711 176.050 175.328 0.018 0.000 1.168 186 H CA 0.767 56.829 56.048 0.024 0.000 1.159 186 H CB 1.020 30.796 29.762 0.024 0.000 1.593 186 H HN 0.909 nan 8.280 nan 0.000 0.580 187 S N -0.486 115.265 115.700 0.085 0.000 2.840 187 S HA 0.210 4.727 4.470 0.078 0.000 0.307 187 S C 0.848 175.466 174.600 0.030 0.000 1.180 187 S CA -0.714 57.522 58.200 0.060 0.000 0.846 187 S CB 1.522 64.760 63.200 0.063 0.000 1.233 187 S HN -0.010 nan 8.310 nan 0.000 0.548 188 L N 1.158 122.395 121.223 0.024 0.000 2.012 188 L HA 0.209 4.595 4.340 0.078 0.000 0.210 188 L C 0.928 177.804 176.870 0.010 0.000 1.073 188 L CA 2.237 57.086 54.840 0.014 0.000 0.748 188 L CB -1.020 41.046 42.059 0.012 0.000 0.891 188 L HN 0.845 nan 8.230 nan 0.000 0.431 189 N N -1.224 117.482 118.700 0.011 0.000 2.301 189 N HA 0.071 4.858 4.740 0.078 0.000 0.247 189 N C -1.188 174.327 175.510 0.007 0.000 1.347 189 N CA -0.147 52.907 53.050 0.007 0.000 0.844 189 N CB 0.338 38.828 38.487 0.005 0.000 1.332 189 N HN 0.417 nan 8.380 nan 0.000 0.494 190 D N -0.626 119.781 120.400 0.012 0.000 2.360 190 D HA 0.352 5.038 4.640 0.078 0.000 0.242 190 D C 1.215 177.516 176.300 0.002 0.000 1.184 190 D CA 0.284 54.292 54.000 0.013 0.000 0.930 190 D CB 1.061 41.879 40.800 0.030 0.000 1.161 190 D HN 0.139 nan 8.370 nan 0.000 0.447 191 G N 0.682 109.484 108.800 0.003 0.000 2.260 191 G HA2 -0.280 3.727 3.960 0.078 0.000 0.179 191 G HA3 -0.280 3.727 3.960 0.078 0.000 0.179 191 G C 0.945 175.840 174.900 -0.008 0.000 1.002 191 G CA 0.444 45.542 45.100 -0.004 0.000 0.677 191 G HN 0.643 nan 8.290 nan 0.000 0.486 192 K N 0.893 121.289 120.400 -0.006 0.000 2.074 192 K HA 0.089 4.456 4.320 0.078 0.000 0.209 192 K C 2.764 179.356 176.600 -0.012 0.000 1.048 192 K CA 2.286 58.567 56.287 -0.010 0.000 0.926 192 K CB -0.350 32.146 32.500 -0.007 0.000 0.713 192 K HN 0.663 nan 8.250 nan 0.000 0.444 193 A N 1.056 123.872 122.820 -0.007 0.000 1.933 193 A HA -0.108 4.259 4.320 0.078 0.000 0.218 193 A C 2.063 179.639 177.584 -0.014 0.000 1.175 193 A CA 1.273 53.305 52.037 -0.007 0.000 0.628 193 A CB -0.513 18.487 19.000 0.001 0.000 0.814 193 A HN 0.324 nan 8.150 nan 0.000 0.444 194 L N -0.828 120.387 121.223 -0.014 0.000 2.056 194 L HA -0.145 4.242 4.340 0.078 0.000 0.207 194 L C 2.532 179.376 176.870 -0.044 0.000 1.078 194 L CA 0.932 55.758 54.840 -0.024 0.000 0.749 194 L CB -0.626 41.422 42.059 -0.018 0.000 0.901 194 L HN 0.357 nan 8.230 nan 0.000 0.433 195 L N -0.480 120.718 121.223 -0.041 0.000 2.056 195 L HA -0.161 4.226 4.340 0.078 0.000 0.207 195 L C 2.741 179.580 176.870 -0.051 0.000 1.078 195 L CA 0.900 55.709 54.840 -0.053 0.000 0.749 195 L CB -0.493 41.540 42.059 -0.042 0.000 0.901 195 L HN 0.259 nan 8.230 nan 0.000 0.433 196 E N 0.407 120.584 120.200 -0.037 0.000 2.153 196 E HA -0.170 4.227 4.350 0.078 0.000 0.194 196 E C 2.161 178.738 176.600 -0.039 0.000 0.988 196 E CA 1.288 57.667 56.400 -0.034 0.000 0.811 196 E CB -0.284 29.402 29.700 -0.024 0.000 0.746 196 E HN 0.439 nan 8.360 nan 0.000 0.466 197 A N -0.198 122.597 122.820 -0.041 0.000 2.168 197 A HA 0.250 4.617 4.320 0.078 0.000 0.215 197 A C 1.691 179.235 177.584 -0.066 0.000 1.152 197 A CA 1.337 53.347 52.037 -0.046 0.000 0.716 197 A CB -0.079 18.898 19.000 -0.038 0.000 0.794 197 A HN 0.313 nan 8.150 nan 0.000 0.465 198 G N -2.689 106.064 108.800 -0.079 0.000 2.227 198 G HA2 0.231 4.238 3.960 0.078 0.000 0.168 198 G HA3 0.231 4.238 3.960 0.078 0.000 0.168 198 G C 0.344 175.160 174.900 -0.140 0.000 1.006 198 G CA -0.005 45.033 45.100 -0.102 0.000 0.684 198 G HN 1.393 nan 8.290 nan 0.000 0.489 199 A N 0.450 123.188 122.820 -0.137 0.000 2.498 199 A HA 0.590 4.957 4.320 0.078 0.000 0.239 199 A C 1.808 179.262 177.584 -0.217 0.000 1.068 199 A CA 0.807 52.732 52.037 -0.187 0.000 0.766 199 A CB 0.660 19.578 19.000 -0.137 0.000 1.003 199 A HN 1.591 nan 8.150 nan 0.000 0.497 200 V N -0.850 118.856 119.914 -0.346 0.000 3.541 200 V HA 0.554 4.721 4.120 0.078 0.000 0.267 200 V C 0.650 176.575 176.094 -0.281 0.000 1.213 200 V CA 0.986 63.084 62.300 -0.337 0.000 1.149 200 V CB -1.467 30.086 31.823 -0.449 0.000 0.822 200 V HN 2.005 nan 8.190 nan 0.000 0.462 201 A N -0.239 122.430 122.820 -0.253 0.000 2.569 201 A HA 0.677 5.044 4.320 0.078 0.000 0.292 201 A C -1.321 176.275 177.584 0.021 0.000 1.032 201 A CA -0.723 51.273 52.037 -0.068 0.000 0.669 201 A CB 0.681 19.710 19.000 0.049 0.000 1.290 201 A HN 0.261 nan 8.150 nan 0.000 0.422 202 L N 1.237 122.492 121.223 0.054 0.000 2.322 202 L HA 0.786 5.173 4.340 0.078 0.000 0.279 202 L C -0.210 176.722 176.870 0.102 0.000 1.036 202 L CA -1.065 53.814 54.840 0.065 0.000 0.807 202 L CB 1.571 43.642 42.059 0.020 0.000 1.226 202 L HN 0.838 nan 8.230 nan 0.000 0.433 203 V N -0.383 119.593 119.914 0.104 0.000 2.971 203 V HA 0.523 4.690 4.120 0.078 0.000 0.309 203 V C -0.594 175.508 176.094 0.013 0.000 1.130 203 V CA -1.181 61.164 62.300 0.077 0.000 0.964 203 V CB 1.787 33.684 31.823 0.123 0.000 1.029 203 V HN 0.652 nan 8.190 nan 0.000 0.427 204 K N 2.871 123.264 120.400 -0.012 0.000 2.126 204 K HA 0.399 4.766 4.320 0.078 0.000 0.257 204 K C -1.934 174.652 176.600 -0.025 0.000 1.007 204 K CA -1.447 54.818 56.287 -0.035 0.000 0.928 204 K CB 1.195 33.685 32.500 -0.017 0.000 1.013 204 K HN 0.424 nan 8.250 nan 0.000 0.473 205 P HA -0.210 nan 4.420 nan 0.000 0.216 205 P C 0.233 177.508 177.300 -0.041 0.000 1.153 205 P CA 1.466 64.565 63.100 -0.002 0.000 0.858 205 P CB 0.216 31.948 31.700 0.053 0.000 0.789 206 E N -0.426 119.756 120.200 -0.030 0.000 2.265 206 E HA -0.176 4.221 4.350 0.078 0.000 0.196 206 E C 1.497 178.058 176.600 -0.065 0.000 0.996 206 E CA 0.995 57.367 56.400 -0.046 0.000 0.832 206 E CB -0.689 28.994 29.700 -0.030 0.000 0.756 206 E HN 0.472 nan 8.360 nan 0.000 0.491 207 E N -0.215 119.948 120.200 -0.062 0.000 2.474 207 E HA 0.098 4.494 4.350 0.078 0.000 0.194 207 E C 1.492 178.026 176.600 -0.110 0.000 1.041 207 E CA -0.099 56.259 56.400 -0.069 0.000 0.874 207 E CB 0.151 29.830 29.700 -0.035 0.000 0.914 207 E HN 0.279 nan 8.360 nan 0.000 0.498 208 I N 0.729 121.204 120.570 -0.158 0.000 2.252 208 I HA -0.246 3.971 4.170 0.078 0.000 0.245 208 I C 2.254 178.221 176.117 -0.250 0.000 1.102 208 I CA 0.545 61.667 61.300 -0.297 0.000 1.385 208 I CB -0.081 37.630 38.000 -0.480 0.000 1.064 208 I HN 0.208 nan 8.210 nan 0.000 0.414 209 L N 1.385 122.486 121.223 -0.204 0.000 1.990 209 L HA -0.260 4.127 4.340 0.078 0.000 0.213 209 L C 2.131 178.836 176.870 -0.276 0.000 1.072 209 L CA 2.039 56.741 54.840 -0.230 0.000 0.755 209 L CB -0.955 40.975 42.059 -0.214 0.000 0.889 209 L HN 0.225 nan 8.230 nan 0.000 0.432 210 N N -0.624 117.951 118.700 -0.208 0.000 2.223 210 N HA -0.136 4.651 4.740 0.078 0.000 0.185 210 N C 1.917 177.341 175.510 -0.142 0.000 1.016 210 N CA 1.555 54.496 53.050 -0.181 0.000 0.863 210 N CB -0.540 37.874 38.487 -0.122 0.000 0.983 210 N HN 0.304 nan 8.380 nan 0.000 0.429 211 V N 1.780 121.613 119.914 -0.134 0.000 2.287 211 V HA -0.209 3.958 4.120 0.078 0.000 0.248 211 V C 2.371 178.422 176.094 -0.072 0.000 1.053 211 V CA 1.334 63.553 62.300 -0.135 0.000 1.027 211 V CB -0.565 31.094 31.823 -0.274 0.000 0.646 211 V HN 0.241 nan 8.190 nan 0.000 0.447 212 L N -0.655 120.541 121.223 -0.045 0.000 2.083 212 L HA -0.192 4.195 4.340 0.078 0.000 0.209 212 L C 2.566 179.513 176.870 0.129 0.000 1.083 212 L CA 1.645 56.551 54.840 0.110 0.000 0.752 212 L CB -0.654 41.548 42.059 0.239 0.000 0.899 212 L HN 0.282 nan 8.230 nan 0.000 0.433 213 K N -0.193 120.099 120.400 -0.180 0.000 2.147 213 K HA -0.227 4.140 4.320 0.078 0.000 0.205 213 K C 2.048 178.655 176.600 0.012 0.000 1.049 213 K CA 1.320 57.502 56.287 -0.176 0.000 0.936 213 K CB -0.081 32.192 32.500 -0.380 0.000 0.722 213 K HN 0.349 nan 8.250 nan 0.000 0.446 214 E N 0.900 121.097 120.200 -0.004 0.000 2.046 214 E HA -0.144 4.253 4.350 0.078 0.000 0.190 214 E C 1.841 178.479 176.600 0.063 0.000 0.982 214 E CA 1.512 57.927 56.400 0.026 0.000 0.800 214 E CB 0.300 30.009 29.700 0.015 0.000 0.756 214 E HN 0.211 nan 8.360 nan 0.000 0.449 215 V N -0.913 119.052 119.914 0.084 0.000 3.307 215 V HA 0.235 4.402 4.120 0.078 0.000 0.253 215 V C 1.353 177.511 176.094 0.105 0.000 1.149 215 V CA -0.091 62.266 62.300 0.095 0.000 1.112 215 V CB -0.215 31.673 31.823 0.108 0.000 0.777 215 V HN 0.001 nan 8.190 nan 0.000 0.464 216 L N 0.000 121.312 121.223 0.148 0.000 2.949 216 L HA 0.000 4.387 4.340 0.078 0.000 0.249 216 L CA 0.000 54.919 54.840 0.131 0.000 0.813 216 L CB 0.000 42.161 42.059 0.170 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502