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 3mi0_1_Y DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAXXXXXX XXXXXXLGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.118 176.117 0.001 0.000 1.063 7 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 7 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 8 S N 0.135 115.837 115.700 0.003 0.000 2.568 8 S HA 0.683 5.153 4.470 0.000 0.000 0.293 8 S C -2.494 172.111 174.600 0.007 0.000 1.089 8 S CA -1.184 57.019 58.200 0.006 0.000 0.945 8 S CB 1.876 65.081 63.200 0.008 0.000 1.077 8 S HN 0.470 nan 8.310 nan 0.000 0.485 9 P HA -0.062 nan 4.420 nan 0.000 0.217 9 P C 1.344 178.656 177.300 0.020 0.000 1.150 9 P CA 1.084 64.192 63.100 0.013 0.000 0.832 9 P CB 0.162 31.870 31.700 0.014 0.000 0.787 10 E N 0.100 120.313 120.200 0.022 0.000 2.152 10 E HA -0.160 4.190 4.350 0.000 0.000 0.192 10 E C 1.847 178.467 176.600 0.033 0.000 0.983 10 E CA 1.378 57.797 56.400 0.030 0.000 0.818 10 E CB -0.730 28.987 29.700 0.027 0.000 0.758 10 E HN 0.250 nan 8.360 nan 0.000 0.467 11 Q N -0.587 119.227 119.800 0.023 0.000 2.435 11 Q HA 0.110 4.450 4.340 0.000 0.000 0.207 11 Q C 1.893 177.905 176.000 0.020 0.000 0.956 11 Q CA 0.733 56.549 55.803 0.023 0.000 0.917 11 Q CB 0.049 28.796 28.738 0.014 0.000 0.997 11 Q HN 0.352 nan 8.270 nan 0.000 0.497 12 A N 0.809 123.638 122.820 0.016 0.000 1.877 12 A HA -0.183 4.137 4.320 0.000 0.000 0.216 12 A C 1.965 179.550 177.584 0.002 0.000 1.186 12 A CA 1.177 53.213 52.037 -0.002 0.000 0.620 12 A CB -0.251 18.746 19.000 -0.005 0.000 0.822 12 A HN 0.226 nan 8.150 nan 0.000 0.443 13 M N -0.908 118.725 119.600 0.056 0.000 2.159 13 M HA -0.072 4.408 4.480 0.000 0.000 0.263 13 M C 2.100 178.496 176.300 0.160 0.000 1.063 13 M CA 1.697 57.082 55.300 0.142 0.000 1.110 13 M CB -1.257 31.455 32.600 0.188 0.000 1.374 13 M HN 0.496 nan 8.290 nan 0.000 0.411 14 R N 0.940 121.501 120.500 0.101 0.000 2.066 14 R HA -0.078 4.262 4.340 0.000 0.000 0.232 14 R C 1.999 178.338 176.300 0.065 0.000 1.131 14 R CA 1.510 57.664 56.100 0.091 0.000 0.955 14 R CB -0.402 29.935 30.300 0.061 0.000 0.851 14 R HN 0.324 nan 8.270 nan 0.000 0.432 15 E N 0.601 120.817 120.200 0.027 0.000 2.023 15 E HA -0.229 4.121 4.350 0.000 0.000 0.196 15 E C 2.136 178.725 176.600 -0.019 0.000 1.003 15 E CA 1.563 57.963 56.400 -0.001 0.000 0.809 15 E CB -0.301 29.388 29.700 -0.019 0.000 0.755 15 E HN 0.370 nan 8.360 nan 0.000 0.449 16 R N 0.589 121.055 120.500 -0.055 0.000 2.115 16 R HA -0.173 4.167 4.340 0.000 0.000 0.239 16 R C 2.667 178.947 176.300 -0.034 0.000 1.133 16 R CA 1.816 57.834 56.100 -0.135 0.000 0.935 16 R CB -0.764 29.304 30.300 -0.387 0.000 0.853 16 R HN 0.074 nan 8.270 nan 0.000 0.433 17 S N 0.268 116.076 115.700 0.181 0.000 2.365 17 S HA -0.202 4.268 4.470 0.000 0.000 0.225 17 S C 1.868 176.459 174.600 -0.014 0.000 1.039 17 S CA 1.444 59.810 58.200 0.277 0.000 1.033 17 S CB -0.148 63.301 63.200 0.416 0.000 0.887 17 S HN 0.250 nan 8.310 nan 0.000 0.447 18 E N 0.943 121.154 120.200 0.018 0.000 2.051 18 E HA -0.107 4.243 4.350 0.000 0.000 0.192 18 E C 2.151 178.709 176.600 -0.069 0.000 0.991 18 E CA 0.984 57.376 56.400 -0.014 0.000 0.799 18 E CB -0.780 28.924 29.700 0.008 0.000 0.748 18 E HN 0.572 nan 8.360 nan 0.000 0.449 19 L N 0.392 121.569 121.223 -0.077 0.000 2.043 19 L HA -0.263 4.077 4.340 0.000 0.000 0.212 19 L C 2.249 179.040 176.870 -0.131 0.000 1.075 19 L CA 1.872 56.661 54.840 -0.085 0.000 0.752 19 L CB -0.242 41.770 42.059 -0.079 0.000 0.891 19 L HN 0.088 nan 8.230 nan 0.000 0.432 20 A N -0.387 122.283 122.820 -0.251 0.000 1.854 20 A HA -0.231 4.089 4.320 0.000 0.000 0.214 20 A C 2.407 179.789 177.584 -0.338 0.000 1.192 20 A CA 1.535 53.340 52.037 -0.387 0.000 0.611 20 A CB -0.659 17.822 19.000 -0.865 0.000 0.832 20 A HN 0.471 nan 8.150 nan 0.000 0.442 21 R N 0.014 120.299 120.500 -0.358 0.000 2.103 21 R HA -0.185 4.155 4.340 0.000 0.000 0.242 21 R C 2.143 178.425 176.300 -0.031 0.000 1.142 21 R CA 1.990 58.037 56.100 -0.089 0.000 0.960 21 R CB -0.262 30.047 30.300 0.016 0.000 0.858 21 R HN 0.529 nan 8.270 nan 0.000 0.439 22 K N -0.895 119.478 120.400 -0.045 0.000 2.009 22 K HA -0.116 4.204 4.320 0.000 0.000 0.210 22 K C 2.088 178.682 176.600 -0.009 0.000 1.049 22 K CA 1.489 57.765 56.287 -0.017 0.000 0.929 22 K CB -0.405 32.082 32.500 -0.021 0.000 0.714 22 K HN 0.379 nan 8.250 nan 0.000 0.440 23 G N 1.605 110.391 108.800 -0.023 0.000 2.446 23 G HA2 -0.249 3.712 3.960 0.000 0.000 0.217 23 G HA3 -0.249 3.712 3.960 0.000 0.000 0.217 23 G C 1.521 176.437 174.900 0.027 0.000 1.168 23 G CA 0.953 46.051 45.100 -0.002 0.000 0.771 23 G HN 0.169 nan 8.290 nan 0.000 0.551 24 I N 1.329 121.919 120.570 0.033 0.000 2.252 24 I HA -0.115 4.055 4.170 0.000 0.000 0.245 24 I C 3.315 179.464 176.117 0.054 0.000 1.102 24 I CA 0.854 62.193 61.300 0.065 0.000 1.385 24 I CB -0.349 37.709 38.000 0.095 0.000 1.064 24 I HN 0.235 nan 8.210 nan 0.000 0.414 25 A N 1.083 123.929 122.820 0.043 0.000 1.917 25 A HA -0.269 4.051 4.320 0.000 0.000 0.219 25 A C 2.387 179.990 177.584 0.033 0.000 1.182 25 A CA 1.955 54.014 52.037 0.038 0.000 0.633 25 A CB -0.722 18.297 19.000 0.031 0.000 0.819 25 A HN 0.400 nan 8.150 nan 0.000 0.448 26 R N -0.545 119.973 120.500 0.029 0.000 2.339 26 R HA 0.242 4.582 4.340 0.000 0.000 0.199 26 R C 0.479 176.801 176.300 0.037 0.000 1.018 26 R CA 0.587 56.703 56.100 0.028 0.000 1.036 26 R CB -0.327 29.985 30.300 0.020 0.000 0.899 26 R HN 0.510 nan 8.270 nan 0.000 0.473 27 A N 0.622 123.472 122.820 0.049 0.000 2.299 27 A HA 0.440 4.760 4.320 0.000 0.000 0.332 27 A C -0.628 176.989 177.584 0.056 0.000 1.131 27 A CA -0.907 51.169 52.037 0.065 0.000 0.844 27 A CB 0.795 19.853 19.000 0.098 0.000 1.251 27 A HN 0.102 nan 8.150 nan 0.000 0.486 28 K N 0.547 120.984 120.400 0.062 0.000 2.402 28 K HA 0.183 4.503 4.320 0.000 0.000 0.265 28 K C 0.082 176.704 176.600 0.036 0.000 0.978 28 K CA 0.374 56.689 56.287 0.048 0.000 0.913 28 K CB 0.091 32.626 32.500 0.057 0.000 0.954 28 K HN 0.581 nan 8.250 nan 0.000 0.511 29 S N -0.107 115.607 115.700 0.025 0.000 2.593 29 S HA 0.590 5.060 4.470 0.000 0.000 0.297 29 S C -0.559 174.048 174.600 0.010 0.000 1.112 29 S CA -0.894 57.315 58.200 0.015 0.000 1.043 29 S CB 1.619 64.826 63.200 0.011 0.000 1.054 29 S HN 0.294 nan 8.310 nan 0.000 0.516 30 V N 1.886 121.802 119.914 0.004 0.000 2.841 30 V HA 0.757 4.877 4.120 0.000 0.000 0.310 30 V C -0.658 175.454 176.094 0.029 0.000 1.090 30 V CA -0.883 61.425 62.300 0.014 0.000 0.930 30 V CB 1.697 33.510 31.823 -0.016 0.000 1.014 30 V HN 0.776 nan 8.190 nan 0.000 0.425 31 V N 0.188 120.133 119.914 0.052 0.000 2.876 31 V HA 1.070 5.190 4.120 0.000 0.000 0.312 31 V C -0.330 175.808 176.094 0.073 0.000 1.085 31 V CA -0.754 61.575 62.300 0.047 0.000 0.945 31 V CB 1.753 33.574 31.823 -0.004 0.000 1.017 31 V HN 1.500 nan 8.190 nan 0.000 0.428 32 A N 4.838 127.686 122.820 0.046 0.000 2.374 32 A HA 0.982 5.302 4.320 0.000 0.000 0.305 32 A C -1.119 176.437 177.584 -0.047 0.000 1.053 32 A CA -0.624 51.362 52.037 -0.085 0.000 0.726 32 A CB 1.478 20.419 19.000 -0.100 0.000 1.229 32 A HN 2.040 nan 8.150 nan 0.000 0.431 33 L N -0.284 120.895 121.223 -0.074 0.000 2.434 33 L HA 0.945 5.285 4.340 0.000 0.000 0.260 33 L C -0.010 176.916 176.870 0.094 0.000 0.983 33 L CA -1.074 53.794 54.840 0.047 0.000 0.820 33 L CB 0.969 43.104 42.059 0.127 0.000 1.361 33 L HN 0.936 nan 8.230 nan 0.000 0.410 34 A N 1.698 124.598 122.820 0.133 0.000 2.388 34 A HA 0.680 5.000 4.320 0.000 0.000 0.257 34 A C -0.713 177.085 177.584 0.356 0.000 1.095 34 A CA 0.173 52.315 52.037 0.175 0.000 0.791 34 A CB -0.089 18.987 19.000 0.126 0.000 1.029 34 A HN 1.183 nan 8.150 nan 0.000 0.489 35 Y N -1.679 118.678 120.300 0.094 0.000 2.715 35 Y HA 0.638 5.188 4.550 0.000 0.000 0.331 35 Y C 1.020 176.946 175.900 0.044 0.000 1.197 35 Y CA -0.400 57.748 58.100 0.080 0.000 1.079 35 Y CB 0.752 39.239 38.460 0.046 0.000 1.298 35 Y HN 0.702 nan 8.280 nan 0.000 0.477 36 A N 0.895 123.703 122.820 -0.021 0.000 1.892 36 A HA -0.060 4.260 4.320 0.000 0.000 0.218 36 A C 1.907 179.244 177.584 -0.413 0.000 1.188 36 A CA 2.324 54.274 52.037 -0.144 0.000 0.631 36 A CB -1.739 17.276 19.000 0.025 0.000 0.822 36 A HN 1.278 nan 8.150 nan 0.000 0.447 37 G N -2.572 105.686 108.800 -0.902 0.000 2.920 37 G HA2 0.436 4.396 3.960 0.000 0.000 0.208 37 G HA3 0.436 4.396 3.960 0.000 0.000 0.208 37 G C 0.797 175.253 174.900 -0.739 0.000 1.159 37 G CA 0.829 45.508 45.100 -0.701 0.000 0.784 37 G HN 1.509 nan 8.290 nan 0.000 0.535 38 G N -1.385 106.838 108.800 -0.960 0.000 2.061 38 G HA2 0.131 4.091 3.960 0.000 0.000 0.059 38 G HA3 0.131 4.091 3.960 0.000 0.000 0.059 38 G C -1.248 173.499 174.900 -0.254 0.000 1.013 38 G CA 0.034 44.888 45.100 -0.409 0.000 1.185 38 G HN 0.638 nan 8.290 nan 0.000 0.410 39 V N 0.906 120.824 119.914 0.007 0.000 2.789 39 V HA 0.776 4.896 4.120 0.000 0.000 0.311 39 V C -0.896 175.253 176.094 0.092 0.000 1.073 39 V CA -0.584 61.739 62.300 0.038 0.000 0.921 39 V CB 1.736 33.461 31.823 -0.162 0.000 1.009 39 V HN 1.021 nan 8.190 nan 0.000 0.426 40 L N 4.100 125.301 121.223 -0.037 0.000 2.341 40 L HA 0.740 5.080 4.340 0.000 0.000 0.278 40 L C -1.461 175.237 176.870 -0.286 0.000 1.005 40 L CA 0.076 54.839 54.840 -0.128 0.000 0.818 40 L CB 1.429 43.372 42.059 -0.193 0.000 1.259 40 L HN 0.455 nan 8.230 nan 0.000 0.418 41 F N 4.723 124.694 119.950 0.035 0.000 2.449 41 F HA 0.683 5.210 4.527 -0.000 0.000 0.342 41 F C -0.352 175.454 175.800 0.010 0.000 1.127 41 F CA -0.664 57.360 58.000 0.040 0.000 0.975 41 F CB 2.052 41.103 39.000 0.085 0.000 1.146 41 F HN 0.129 nan 8.300 nan 0.000 0.444 42 V N 3.087 123.109 119.914 0.180 0.000 2.569 42 V HA 0.854 4.974 4.120 0.000 0.000 0.301 42 V C -0.609 175.535 176.094 0.083 0.000 1.044 42 V CA -0.799 61.558 62.300 0.096 0.000 0.874 42 V CB 1.515 33.357 31.823 0.032 0.000 1.002 42 V HN 0.884 nan 8.190 nan 0.000 0.424 43 A N 3.089 125.952 122.820 0.073 0.000 2.435 43 A HA 0.765 5.086 4.320 0.000 0.000 0.304 43 A C -0.467 177.143 177.584 0.043 0.000 1.064 43 A CA -0.657 51.411 52.037 0.052 0.000 0.727 43 A CB 1.527 20.558 19.000 0.050 0.000 1.284 43 A HN 0.817 nan 8.150 nan 0.000 0.415 44 E N 1.278 121.499 120.200 0.035 0.000 2.104 44 E HA 0.218 4.568 4.350 0.000 0.000 0.278 44 E C -0.949 175.677 176.600 0.044 0.000 1.127 44 E CA -0.049 56.370 56.400 0.032 0.000 0.897 44 E CB 0.162 29.878 29.700 0.026 0.000 1.043 44 E HN 0.496 nan 8.360 nan 0.000 0.410 45 N N 6.077 124.804 118.700 0.044 0.000 2.571 45 N HA 0.191 4.931 4.740 0.000 0.000 0.286 45 N C -2.209 173.322 175.510 0.035 0.000 1.138 45 N CA -1.646 51.435 53.050 0.051 0.000 0.859 45 N CB 1.641 40.173 38.487 0.074 0.000 1.414 45 N HN 0.195 nan 8.380 nan 0.000 0.529 46 P HA -0.071 nan 4.420 nan 0.000 0.216 46 P C 0.530 177.834 177.300 0.006 0.000 1.153 46 P CA 0.512 63.620 63.100 0.012 0.000 0.844 46 P CB 0.172 31.876 31.700 0.006 0.000 0.787 47 S N 0.104 115.804 115.700 -0.001 0.000 2.566 47 S HA -0.022 4.448 4.470 0.000 0.000 0.280 47 S C 1.512 176.113 174.600 0.001 0.000 1.343 47 S CA -0.154 58.036 58.200 -0.017 0.000 1.036 47 S CB 0.379 63.548 63.200 -0.053 0.000 0.866 47 S HN 0.212 nan 8.310 nan 0.000 0.526 48 R N 1.621 122.118 120.500 -0.005 0.000 2.279 48 R HA 0.284 4.624 4.340 0.000 0.000 0.195 48 R C 1.791 178.099 176.300 0.014 0.000 0.905 48 R CA 0.449 56.555 56.100 0.010 0.000 1.044 48 R CB -0.368 29.936 30.300 0.006 0.000 1.056 48 R HN 0.453 nan 8.270 nan 0.000 0.535 49 S N 1.218 116.913 115.700 -0.008 0.000 2.460 49 S HA 0.275 4.745 4.470 0.000 0.000 0.226 49 S C 0.616 175.214 174.600 -0.004 0.000 1.057 49 S CA -0.140 58.057 58.200 -0.006 0.000 0.948 49 S CB 0.159 63.341 63.200 -0.029 0.000 0.822 49 S HN 0.084 nan 8.310 nan 0.000 0.512 50 L N 3.004 124.177 121.223 -0.082 0.000 2.313 50 L HA 0.329 4.669 4.340 0.000 0.000 0.282 50 L C -0.062 176.874 176.870 0.109 0.000 1.092 50 L CA -0.116 54.635 54.840 -0.149 0.000 0.831 50 L CB 0.240 41.942 42.059 -0.596 0.000 1.159 50 L HN 0.205 nan 8.230 nan 0.000 0.442 51 Q N 2.961 122.960 119.800 0.331 0.000 2.257 51 Q HA 0.363 4.703 4.340 0.000 0.000 0.262 51 Q C -0.177 176.120 176.000 0.496 0.000 0.997 51 Q CA -0.780 55.225 55.803 0.338 0.000 0.873 51 Q CB 2.425 31.311 28.738 0.246 0.000 1.312 51 Q HN 0.497 nan 8.270 nan 0.000 0.450 52 K N 0.687 121.277 120.400 0.316 0.000 2.373 52 K HA 0.342 4.662 4.320 0.000 0.000 0.200 52 K C 0.030 176.643 176.600 0.022 0.000 1.054 52 K CA 0.267 56.644 56.287 0.151 0.000 1.065 52 K CB 0.896 33.404 32.500 0.013 0.000 0.886 52 K HN 0.450 nan 8.250 nan 0.000 0.546 53 I N 0.664 121.298 120.570 0.105 0.000 2.465 53 I HA 0.237 4.407 4.170 0.000 0.000 0.291 53 I C -0.663 175.529 176.117 0.124 0.000 1.014 53 I CA -0.775 60.547 61.300 0.036 0.000 1.093 53 I CB 2.142 40.169 38.000 0.046 0.000 1.267 53 I HN -0.126 nan 8.210 nan 0.000 0.431 54 S N 4.198 119.885 115.700 -0.022 0.000 2.570 54 S HA 0.295 4.765 4.470 0.000 0.000 0.270 54 S C -1.174 172.910 174.600 -0.860 0.000 1.149 54 S CA -0.706 57.266 58.200 -0.380 0.000 0.837 54 S CB 1.864 64.955 63.200 -0.181 0.000 1.124 54 S HN 0.694 nan 8.310 nan 0.000 0.465 55 E N 2.554 121.951 120.200 -1.337 0.000 2.354 55 E HA 0.332 4.682 4.350 0.000 0.000 0.269 55 E C 0.029 176.448 176.600 -0.302 0.000 1.036 55 E CA -0.338 55.532 56.400 -0.883 0.000 0.876 55 E CB 0.599 29.893 29.700 -0.677 0.000 1.009 55 E HN 0.673 nan 8.360 nan 0.000 0.416 56 L N 3.235 124.423 121.223 -0.058 0.000 2.519 56 L HA 0.260 4.600 4.340 0.000 0.000 0.194 56 L C 0.043 177.038 176.870 0.208 0.000 1.072 56 L CA 0.028 54.908 54.840 0.068 0.000 0.845 56 L CB 0.404 42.565 42.059 0.170 0.000 1.138 56 L HN 0.608 nan 8.230 nan 0.000 0.487 57 Y N -0.791 119.538 120.300 0.048 0.000 2.840 57 Y HA 0.145 4.695 4.550 -0.000 0.000 0.324 57 Y C 0.482 176.436 175.900 0.090 0.000 1.378 57 Y CA -1.108 57.034 58.100 0.069 0.000 1.077 57 Y CB 0.696 39.211 38.460 0.091 0.000 1.361 57 Y HN -0.076 nan 8.280 nan 0.000 0.459 58 D N 0.365 120.637 120.400 -0.213 0.000 2.154 58 D HA -0.189 4.451 4.640 0.000 0.000 0.190 58 D C 0.940 177.287 176.300 0.078 0.000 1.003 58 D CA 1.892 55.856 54.000 -0.060 0.000 0.849 58 D CB 0.133 40.919 40.800 -0.022 0.000 0.942 58 D HN 0.322 nan 8.370 nan 0.000 0.446 59 R N -0.241 120.328 120.500 0.114 0.000 2.577 59 R HA 0.282 4.622 4.340 0.000 0.000 0.344 59 R C -0.410 175.987 176.300 0.162 0.000 1.037 59 R CA -0.158 55.987 56.100 0.075 0.000 1.102 59 R CB 0.774 30.999 30.300 -0.125 0.000 1.313 59 R HN 0.032 nan 8.270 nan 0.000 0.561 60 V N 0.143 120.195 119.914 0.230 0.000 2.495 60 V HA 0.739 4.859 4.120 0.000 0.000 0.298 60 V C 0.449 176.720 176.094 0.294 0.000 1.031 60 V CA -0.956 61.504 62.300 0.268 0.000 0.871 60 V CB 1.944 33.925 31.823 0.264 0.000 0.988 60 V HN 0.295 nan 8.190 nan 0.000 0.432 61 G N 2.450 111.475 108.800 0.375 0.000 2.511 61 G HA2 0.765 4.725 3.960 0.000 0.000 0.318 61 G HA3 0.765 4.725 3.960 0.000 0.000 0.318 61 G C -1.773 173.308 174.900 0.301 0.000 1.210 61 G CA -0.577 44.742 45.100 0.365 0.000 0.969 61 G HN 0.568 nan 8.290 nan 0.000 0.484 62 F N 0.585 120.439 119.950 -0.160 0.000 2.565 62 F HA 0.763 5.291 4.527 0.000 0.000 0.313 62 F C -0.347 175.203 175.800 -0.417 0.000 1.091 62 F CA -0.733 57.161 58.000 -0.176 0.000 0.915 62 F CB 2.228 41.168 39.000 -0.100 0.000 1.208 62 F HN 0.783 nan 8.300 nan 0.000 0.453 63 A N 3.802 126.096 122.820 -0.877 0.000 2.520 63 A HA 0.954 5.274 4.320 0.000 0.000 0.298 63 A C -1.802 175.207 177.584 -0.960 0.000 1.051 63 A CA -0.114 51.496 52.037 -0.713 0.000 0.690 63 A CB 1.303 20.127 19.000 -0.294 0.000 1.281 63 A HN 1.619 nan 8.150 nan 0.000 0.402 64 A N 0.301 122.603 122.820 -0.865 0.000 2.566 64 A HA 1.032 5.352 4.320 0.000 0.000 0.292 64 A C -0.452 176.675 177.584 -0.761 0.000 1.112 64 A CA -0.091 51.404 52.037 -0.904 0.000 0.707 64 A CB 1.460 19.760 19.000 -1.166 0.000 1.302 64 A HN 2.606 nan 8.150 nan 0.000 0.409 65 A N -0.474 122.065 122.820 -0.469 0.000 2.475 65 A HA 1.009 5.329 4.320 0.000 0.000 0.301 65 A C 0.223 177.834 177.584 0.045 0.000 1.059 65 A CA 0.243 52.173 52.037 -0.180 0.000 0.710 65 A CB 1.226 20.181 19.000 -0.074 0.000 1.288 65 A HN 2.872 nan 8.150 nan 0.000 0.408 66 G N 0.512 109.452 108.800 0.234 0.000 2.280 66 G HA2 0.142 4.102 3.960 0.000 0.000 0.277 66 G HA3 0.142 4.102 3.960 0.000 0.000 0.277 66 G C -0.616 174.491 174.900 0.346 0.000 1.288 66 G CA -0.378 44.885 45.100 0.271 0.000 1.075 66 G HN 0.840 nan 8.290 nan 0.000 0.480 67 K N 0.339 120.842 120.400 0.172 0.000 2.383 67 K HA 0.374 4.694 4.320 0.000 0.000 0.286 67 K C 1.236 177.669 176.600 -0.279 0.000 1.051 67 K CA -0.210 56.078 56.287 0.001 0.000 0.974 67 K CB 0.240 32.690 32.500 -0.084 0.000 0.968 67 K HN 0.436 nan 8.250 nan 0.000 0.475 68 F N 5.304 124.930 119.950 -0.539 0.000 2.046 68 F HA -0.313 4.214 4.527 0.000 0.000 0.297 68 F C 1.755 177.028 175.800 -0.879 0.000 1.123 68 F CA 2.580 59.900 58.000 -1.133 0.000 1.199 68 F CB -0.340 38.346 39.000 -0.524 0.000 0.972 68 F HN 0.836 nan 8.300 nan 0.000 0.474 69 N N -0.538 117.951 118.700 -0.351 0.000 2.192 69 N HA -0.237 4.503 4.740 0.000 0.000 0.188 69 N C 1.442 176.676 175.510 -0.460 0.000 1.013 69 N CA 1.762 54.607 53.050 -0.341 0.000 0.863 69 N CB -0.622 37.794 38.487 -0.119 0.000 0.990 69 N HN 0.540 nan 8.380 nan 0.000 0.430 70 E N 0.024 119.911 120.200 -0.522 0.000 2.051 70 E HA -0.109 4.242 4.350 0.000 0.000 0.189 70 E C 1.569 178.014 176.600 -0.259 0.000 0.979 70 E CA 1.146 57.184 56.400 -0.604 0.000 0.803 70 E CB -0.239 28.897 29.700 -0.941 0.000 0.761 70 E HN 0.689 nan 8.360 nan 0.000 0.451 71 F N 1.050 120.896 119.950 -0.173 0.000 2.558 71 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 71 F C 1.550 177.300 175.800 -0.083 0.000 1.119 71 F CA 0.692 58.680 58.000 -0.020 0.000 1.451 71 F CB -0.442 38.577 39.000 0.030 0.000 1.091 71 F HN -0.145 nan 8.300 nan 0.000 0.563 72 D N 0.506 120.649 120.400 -0.428 0.000 2.149 72 D HA -0.190 4.450 4.640 0.000 0.000 0.201 72 D C 2.063 178.246 176.300 -0.194 0.000 0.972 72 D CA 1.182 54.931 54.000 -0.419 0.000 0.835 72 D CB -0.344 39.863 40.800 -0.988 0.000 0.966 72 D HN 0.190 nan 8.370 nan 0.000 0.476 73 N N -0.172 118.439 118.700 -0.148 0.000 2.036 73 N HA -0.151 4.589 4.740 0.000 0.000 0.195 73 N C 1.672 177.232 175.510 0.083 0.000 1.037 73 N CA 0.876 53.923 53.050 -0.005 0.000 0.855 73 N CB -0.198 38.339 38.487 0.082 0.000 1.033 73 N HN 0.182 nan 8.380 nan 0.000 0.423 74 L N 1.773 123.106 121.223 0.184 0.000 2.083 74 L HA -0.071 4.269 4.340 0.000 0.000 0.209 74 L C 2.533 179.508 176.870 0.174 0.000 1.083 74 L CA 1.172 56.180 54.840 0.279 0.000 0.752 74 L CB -1.063 41.194 42.059 0.330 0.000 0.899 74 L HN 0.207 nan 8.230 nan 0.000 0.433 75 R N -0.424 119.992 120.500 -0.140 0.000 2.073 75 R HA -0.142 4.198 4.340 0.000 0.000 0.234 75 R C 2.424 178.570 176.300 -0.256 0.000 1.134 75 R CA 1.312 57.026 56.100 -0.642 0.000 0.952 75 R CB -0.035 29.806 30.300 -0.765 0.000 0.850 75 R HN 0.273 nan 8.270 nan 0.000 0.433 76 R N -0.656 119.765 120.500 -0.131 0.000 2.073 76 R HA -0.086 4.254 4.340 0.000 0.000 0.234 76 R C 2.409 178.702 176.300 -0.012 0.000 1.134 76 R CA 1.420 57.480 56.100 -0.065 0.000 0.952 76 R CB -0.643 29.632 30.300 -0.042 0.000 0.850 76 R HN 0.396 nan 8.270 nan 0.000 0.433 77 G N 0.179 108.998 108.800 0.031 0.000 2.442 77 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 77 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 77 G C 1.469 176.390 174.900 0.034 0.000 1.141 77 G CA 0.951 46.083 45.100 0.052 0.000 0.763 77 G HN 0.473 nan 8.290 nan 0.000 0.554 78 G N 0.929 109.748 108.800 0.031 0.000 2.404 78 G HA2 -0.119 3.841 3.960 0.000 0.000 0.215 78 G HA3 -0.119 3.841 3.960 0.000 0.000 0.215 78 G C 1.769 176.692 174.900 0.038 0.000 1.174 78 G CA 0.709 45.779 45.100 -0.050 0.000 0.780 78 G HN 0.430 nan 8.290 nan 0.000 0.537 79 I N 0.364 120.943 120.570 0.016 0.000 2.226 79 I HA -0.211 3.959 4.170 0.000 0.000 0.245 79 I C 2.844 178.997 176.117 0.060 0.000 1.100 79 I CA 1.488 62.812 61.300 0.040 0.000 1.374 79 I CB -0.145 37.847 38.000 -0.014 0.000 1.057 79 I HN 0.207 nan 8.210 nan 0.000 0.413 80 Q N 1.070 120.896 119.800 0.044 0.000 2.030 80 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 80 Q C 2.112 178.137 176.000 0.042 0.000 0.986 80 Q CA 2.116 57.941 55.803 0.037 0.000 0.843 80 Q CB -0.643 28.116 28.738 0.036 0.000 0.904 80 Q HN 0.486 nan 8.270 nan 0.000 0.420 81 F N 0.218 120.125 119.950 -0.072 0.000 2.095 81 F HA -0.143 4.384 4.527 0.000 0.000 0.298 81 F C 1.927 177.664 175.800 -0.106 0.000 1.104 81 F CA 1.806 59.749 58.000 -0.094 0.000 1.232 81 F CB -0.643 38.263 39.000 -0.157 0.000 0.987 81 F HN 0.176 nan 8.300 nan 0.000 0.475 82 A N 0.016 122.858 122.820 0.037 0.000 1.877 82 A HA -0.183 4.137 4.320 0.000 0.000 0.216 82 A C 1.987 179.415 177.584 -0.261 0.000 1.186 82 A CA 1.938 53.863 52.037 -0.186 0.000 0.620 82 A CB -1.064 17.892 19.000 -0.073 0.000 0.822 82 A HN 0.445 nan 8.150 nan 0.000 0.443 83 D N -0.586 119.826 120.400 0.019 0.000 2.117 83 D HA -0.089 4.551 4.640 0.000 0.000 0.197 83 D C 2.015 178.341 176.300 0.042 0.000 0.987 83 D CA 1.826 55.913 54.000 0.144 0.000 0.829 83 D CB -0.618 40.255 40.800 0.123 0.000 0.961 83 D HN 0.394 nan 8.370 nan 0.000 0.460 84 T N 0.952 115.468 114.554 -0.063 0.000 2.746 84 T HA -0.101 4.249 4.350 0.000 0.000 0.267 84 T C 1.956 176.600 174.700 -0.093 0.000 1.039 84 T CA 0.719 62.778 62.100 -0.068 0.000 1.142 84 T CB 0.168 68.960 68.868 -0.127 0.000 0.866 84 T HN 0.001 nan 8.240 nan 0.000 0.444 85 R N 0.779 121.117 120.500 -0.270 0.000 2.073 85 R HA 0.025 4.365 4.340 0.000 0.000 0.234 85 R C 2.813 179.106 176.300 -0.012 0.000 1.134 85 R CA 1.535 57.517 56.100 -0.198 0.000 0.952 85 R CB -1.311 28.715 30.300 -0.456 0.000 0.850 85 R HN 0.495 nan 8.270 nan 0.000 0.433 86 G N -0.762 107.990 108.800 -0.080 0.000 2.448 86 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 86 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 86 G C 1.395 176.379 174.900 0.140 0.000 1.127 86 G CA 0.489 45.631 45.100 0.071 0.000 0.766 86 G HN 0.360 nan 8.290 nan 0.000 0.552 87 Y N 1.607 121.912 120.300 0.008 0.000 2.243 87 Y HA 0.282 4.832 4.550 0.000 0.000 0.293 87 Y C 2.794 178.639 175.900 -0.092 0.000 1.124 87 Y CA 0.867 58.955 58.100 -0.019 0.000 1.159 87 Y CB -0.230 38.213 38.460 -0.028 0.000 1.008 87 Y HN 0.203 nan 8.280 nan 0.000 0.527 88 A N -1.259 121.454 122.820 -0.178 0.000 2.015 88 A HA -0.029 4.291 4.320 0.000 0.000 0.219 88 A C 0.906 178.038 177.584 -0.754 0.000 1.163 88 A CA 1.444 53.202 52.037 -0.465 0.000 0.646 88 A CB -0.600 18.129 19.000 -0.451 0.000 0.806 88 A HN 0.568 nan 8.150 nan 0.000 0.448 89 Y N -1.850 118.372 120.300 -0.129 0.000 2.797 89 Y HA 0.497 5.047 4.550 -0.000 0.000 0.120 89 Y C 0.212 176.060 175.900 -0.087 0.000 0.876 89 Y CA -0.163 57.876 58.100 -0.102 0.000 1.835 89 Y CB 0.153 38.563 38.460 -0.083 0.000 1.190 89 Y HN 0.220 nan 8.280 nan 0.000 0.295 90 D N -1.690 118.803 120.400 0.155 0.000 2.602 90 D HA 0.346 4.986 4.640 0.000 0.000 0.236 90 D C 0.296 176.677 176.300 0.134 0.000 1.209 90 D CA -0.508 53.547 54.000 0.091 0.000 0.831 90 D CB 1.467 42.304 40.800 0.063 0.000 1.478 90 D HN 0.136 nan 8.370 nan 0.000 0.438 91 R N 0.551 121.159 120.500 0.180 0.000 2.096 91 R HA -0.083 4.257 4.340 0.000 0.000 0.240 91 R C 1.618 178.097 176.300 0.299 0.000 1.139 91 R CA 1.102 57.402 56.100 0.333 0.000 0.952 91 R CB -0.161 30.314 30.300 0.290 0.000 0.854 91 R HN 0.344 nan 8.270 nan 0.000 0.436 92 R N 0.603 121.201 120.500 0.163 0.000 2.377 92 R HA -0.073 4.267 4.340 0.000 0.000 0.207 92 R C 0.775 177.125 176.300 0.083 0.000 1.075 92 R CA 0.663 56.816 56.100 0.089 0.000 1.035 92 R CB 0.042 30.299 30.300 -0.071 0.000 0.857 92 R HN 0.308 nan 8.270 nan 0.000 0.475 93 D N -0.372 120.072 120.400 0.073 0.000 2.350 93 D HA 0.011 4.651 4.640 0.000 0.000 0.213 93 D C 0.004 176.294 176.300 -0.016 0.000 1.031 93 D CA 0.383 54.390 54.000 0.011 0.000 0.861 93 D CB 0.603 41.393 40.800 -0.016 0.000 0.926 93 D HN -0.061 nan 8.370 nan 0.000 0.520 94 V N 1.702 121.612 119.914 -0.007 0.000 2.498 94 V HA 0.268 4.388 4.120 0.000 0.000 0.279 94 V C 0.691 176.810 176.094 0.043 0.000 1.048 94 V CA 0.005 62.247 62.300 -0.097 0.000 0.967 94 V CB 1.429 32.961 31.823 -0.485 0.000 0.988 94 V HN 0.158 nan 8.190 nan 0.000 0.473 95 T N 0.996 115.572 114.554 0.036 0.000 2.896 95 T HA 0.543 4.893 4.350 0.000 0.000 0.297 95 T C 1.091 175.822 174.700 0.050 0.000 1.108 95 T CA 0.003 62.147 62.100 0.074 0.000 1.004 95 T CB 1.782 70.685 68.868 0.059 0.000 1.159 95 T HN 0.665 nan 8.240 nan 0.000 0.499 96 G N 0.602 109.454 108.800 0.087 0.000 2.440 96 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 96 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 96 G C 1.401 176.203 174.900 -0.163 0.000 1.154 96 G CA 0.890 46.035 45.100 0.076 0.000 0.767 96 G HN 0.894 nan 8.290 nan 0.000 0.552 97 R N 0.218 120.591 120.500 -0.212 0.000 2.091 97 R HA -0.125 4.215 4.340 0.000 0.000 0.238 97 R C 2.649 178.757 176.300 -0.321 0.000 1.136 97 R CA 1.865 57.693 56.100 -0.454 0.000 0.959 97 R CB -0.329 29.877 30.300 -0.158 0.000 0.856 97 R HN 0.481 nan 8.270 nan 0.000 0.437 98 Q N -0.055 119.645 119.800 -0.167 0.000 2.050 98 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 98 Q C 2.192 178.036 176.000 -0.259 0.000 0.980 98 Q CA 1.081 56.802 55.803 -0.137 0.000 0.840 98 Q CB -0.013 28.732 28.738 0.011 0.000 0.898 98 Q HN 0.291 nan 8.270 nan 0.000 0.424 99 L N 0.317 121.412 121.223 -0.214 0.000 2.046 99 L HA -0.157 4.183 4.340 0.000 0.000 0.208 99 L C 2.399 179.101 176.870 -0.280 0.000 1.077 99 L CA 1.825 56.477 54.840 -0.313 0.000 0.747 99 L CB -1.582 40.431 42.059 -0.076 0.000 0.896 99 L HN 0.214 nan 8.230 nan 0.000 0.432 100 A N -0.121 122.583 122.820 -0.194 0.000 1.877 100 A HA -0.254 4.066 4.320 0.000 0.000 0.216 100 A C 2.176 179.672 177.584 -0.147 0.000 1.186 100 A CA 1.877 53.840 52.037 -0.123 0.000 0.620 100 A CB -0.693 18.047 19.000 -0.434 0.000 0.822 100 A HN 0.467 nan 8.150 nan 0.000 0.443 101 N N 0.317 118.870 118.700 -0.246 0.000 2.069 101 N HA -0.145 4.595 4.740 0.000 0.000 0.191 101 N C 1.716 177.090 175.510 -0.227 0.000 1.031 101 N CA 1.891 54.820 53.050 -0.202 0.000 0.852 101 N CB -0.355 38.012 38.487 -0.200 0.000 1.018 101 N HN 0.221 nan 8.380 nan 0.000 0.423 102 V N 0.503 120.181 119.914 -0.392 0.000 2.358 102 V HA -0.207 3.913 4.120 0.000 0.000 0.246 102 V C 1.897 177.793 176.094 -0.329 0.000 1.047 102 V CA 1.322 63.313 62.300 -0.516 0.000 1.035 102 V CB -0.781 30.393 31.823 -1.082 0.000 0.658 102 V HN 0.249 nan 8.190 nan 0.000 0.452 103 Y N 0.735 120.919 120.300 -0.194 0.000 2.181 103 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 103 Y C 2.538 178.390 175.900 -0.081 0.000 1.146 103 Y CA 0.893 58.937 58.100 -0.093 0.000 1.164 103 Y CB -1.195 37.249 38.460 -0.028 0.000 0.982 103 Y HN 0.184 nan 8.280 nan 0.000 0.515 104 A N -0.170 122.684 122.820 0.057 0.000 1.883 104 A HA -0.327 3.993 4.320 0.000 0.000 0.217 104 A C 2.244 179.813 177.584 -0.024 0.000 1.186 104 A CA 2.127 54.162 52.037 -0.003 0.000 0.624 104 A CB -0.956 18.021 19.000 -0.038 0.000 0.822 104 A HN 0.544 nan 8.150 nan 0.000 0.444 105 Q N -1.048 118.722 119.800 -0.051 0.000 2.119 105 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 105 Q C 1.965 177.944 176.000 -0.034 0.000 0.972 105 Q CA 1.972 57.744 55.803 -0.051 0.000 0.847 105 Q CB -0.212 28.480 28.738 -0.077 0.000 0.903 105 Q HN 0.640 nan 8.270 nan 0.000 0.433 106 T N 1.019 115.556 114.554 -0.028 0.000 2.770 106 T HA -0.061 4.289 4.350 0.000 0.000 0.263 106 T C 1.793 176.480 174.700 -0.022 0.000 1.039 106 T CA 0.975 63.062 62.100 -0.020 0.000 1.142 106 T CB -0.166 68.708 68.868 0.010 0.000 0.868 106 T HN 0.220 nan 8.240 nan 0.000 0.435 107 L N 0.821 122.054 121.223 0.017 0.000 2.046 107 L HA -0.016 4.324 4.340 0.000 0.000 0.208 107 L C 2.992 179.892 176.870 0.050 0.000 1.077 107 L CA 1.306 56.161 54.840 0.024 0.000 0.747 107 L CB -0.951 41.146 42.059 0.063 0.000 0.896 107 L HN 0.376 nan 8.230 nan 0.000 0.432 108 G N -0.851 107.960 108.800 0.018 0.000 2.440 108 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 108 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 108 G C 1.563 176.510 174.900 0.079 0.000 1.154 108 G CA 1.385 46.501 45.100 0.026 0.000 0.767 108 G HN 0.299 nan 8.290 nan 0.000 0.552 109 T N 1.232 115.806 114.554 0.033 0.000 2.777 109 T HA -0.007 4.343 4.350 0.000 0.000 0.266 109 T C 2.395 177.111 174.700 0.027 0.000 1.040 109 T CA 0.898 63.014 62.100 0.026 0.000 1.141 109 T CB -0.129 68.736 68.868 -0.006 0.000 0.868 109 T HN 0.247 nan 8.240 nan 0.000 0.444 110 I N 0.425 120.987 120.570 -0.014 0.000 2.127 110 I HA -0.167 4.003 4.170 0.000 0.000 0.241 110 I C 2.139 178.286 176.117 0.051 0.000 1.075 110 I CA 1.528 62.790 61.300 -0.063 0.000 1.334 110 I CB -0.429 37.403 38.000 -0.279 0.000 1.040 110 I HN 0.154 nan 8.210 nan 0.000 0.405 111 F N 1.383 121.331 119.950 -0.003 0.000 2.192 111 F HA -0.285 4.242 4.527 0.000 0.000 0.301 111 F C 2.384 178.211 175.800 0.044 0.000 1.079 111 F CA 2.059 60.095 58.000 0.061 0.000 1.303 111 F CB -0.205 38.857 39.000 0.103 0.000 1.024 111 F HN -0.021 nan 8.300 nan 0.000 0.494 112 T N -0.845 113.836 114.554 0.213 0.000 3.010 112 T HA -0.022 4.328 4.350 0.000 0.000 0.252 112 T C 1.492 176.205 174.700 0.022 0.000 1.047 112 T CA 0.998 63.169 62.100 0.119 0.000 1.140 112 T CB 0.006 68.962 68.868 0.147 0.000 0.885 112 T HN 0.162 nan 8.240 nan 0.000 0.464 113 E N 1.044 121.255 120.200 0.017 0.000 2.452 113 E HA 0.205 4.555 4.350 0.000 0.000 0.197 113 E C 0.523 177.114 176.600 -0.014 0.000 1.022 113 E CA 0.205 56.605 56.400 -0.001 0.000 0.890 113 E CB 0.345 30.047 29.700 0.004 0.000 0.918 113 E HN 0.530 nan 8.360 nan 0.000 0.496 114 Q N -0.344 119.442 119.800 -0.023 0.000 2.274 114 Q HA 0.524 4.864 4.340 0.000 0.000 0.260 114 Q C 0.827 176.810 176.000 -0.028 0.000 0.974 114 Q CA -0.179 55.615 55.803 -0.015 0.000 0.876 114 Q CB 1.961 30.702 28.738 0.005 0.000 1.297 114 Q HN 0.020 nan 8.270 nan 0.000 0.446 115 A N 3.486 126.297 122.820 -0.015 0.000 1.906 115 A HA -0.253 4.067 4.320 0.000 0.000 0.222 115 A C 0.743 178.305 177.584 -0.037 0.000 1.282 115 A CA 1.896 53.919 52.037 -0.023 0.000 0.675 115 A CB -0.133 18.863 19.000 -0.006 0.000 0.838 115 A HN 0.574 nan 8.150 nan 0.000 0.469 116 K N 0.131 120.527 120.400 -0.007 0.000 2.376 116 K HA 0.399 4.719 4.320 0.000 0.000 0.257 116 K C -2.922 173.702 176.600 0.040 0.000 0.939 116 K CA -2.493 53.789 56.287 -0.009 0.000 0.809 116 K CB 1.857 34.362 32.500 0.010 0.000 1.121 116 K HN 0.147 nan 8.250 nan 0.000 0.425 117 P HA -0.041 nan 4.420 nan 0.000 0.271 117 P C -0.867 176.597 177.300 0.273 0.000 1.233 117 P CA -0.187 62.969 63.100 0.093 0.000 0.789 117 P CB 0.403 32.092 31.700 -0.019 0.000 0.951 118 Y N 0.374 120.750 120.300 0.126 0.000 2.402 118 Y HA 0.083 4.633 4.550 0.000 0.000 0.333 118 Y C 1.201 177.175 175.900 0.124 0.000 1.076 118 Y CA -0.176 57.994 58.100 0.117 0.000 1.299 118 Y CB -0.008 38.537 38.460 0.143 0.000 1.197 118 Y HN 0.359 nan 8.280 nan 0.000 0.517 119 E N 3.674 123.945 120.200 0.119 0.000 1.979 119 E HA 0.336 4.686 4.350 0.000 0.000 0.285 119 E C -0.728 175.954 176.600 0.138 0.000 1.188 119 E CA -0.306 56.141 56.400 0.078 0.000 1.214 119 E CB -0.000 29.707 29.700 0.013 0.000 1.210 119 E HN 0.392 nan 8.360 nan 0.000 0.477 120 V N -1.481 118.568 119.914 0.224 0.000 3.188 120 V HA 0.594 4.714 4.120 0.000 0.000 0.305 120 V C -0.927 175.278 176.094 0.185 0.000 1.232 120 V CA -1.078 61.353 62.300 0.218 0.000 1.043 120 V CB 2.450 34.432 31.823 0.266 0.000 1.068 120 V HN 0.300 nan 8.190 nan 0.000 0.439 121 E N 1.314 121.556 120.200 0.070 0.000 2.278 121 E HA 0.711 5.061 4.350 0.000 0.000 0.272 121 E C -1.847 174.671 176.600 -0.137 0.000 0.890 121 E CA -0.707 55.696 56.400 0.006 0.000 0.770 121 E CB 2.129 31.842 29.700 0.022 0.000 1.212 121 E HN 0.835 nan 8.360 nan 0.000 0.415 122 L N 2.641 123.760 121.223 -0.175 0.000 2.333 122 L HA 0.689 5.029 4.340 0.000 0.000 0.269 122 L C -0.656 176.068 176.870 -0.244 0.000 1.010 122 L CA -1.225 53.406 54.840 -0.348 0.000 0.818 122 L CB 1.963 43.752 42.059 -0.449 0.000 1.306 122 L HN 0.573 nan 8.230 nan 0.000 0.430 123 C N 2.607 121.724 119.300 -0.306 0.000 2.396 123 C HA 0.783 5.244 4.460 0.000 0.000 0.321 123 C C -0.445 174.543 174.990 -0.003 0.000 1.233 123 C CA -0.340 58.630 59.018 -0.079 0.000 1.440 123 C CB 1.021 28.773 27.740 0.021 0.000 2.110 123 C HN 0.571 nan 8.230 nan 0.000 0.473 124 V N 5.720 125.736 119.914 0.171 0.000 2.459 124 V HA 0.848 4.968 4.120 0.000 0.000 0.295 124 V C 0.482 176.799 176.094 0.373 0.000 1.029 124 V CA -0.006 62.470 62.300 0.293 0.000 0.874 124 V CB 1.407 33.416 31.823 0.310 0.000 0.985 124 V HN 1.177 nan 8.190 nan 0.000 0.438 125 A N 4.084 127.150 122.820 0.410 0.000 2.401 125 A HA 0.914 5.234 4.320 0.000 0.000 0.310 125 A C -0.752 177.017 177.584 0.308 0.000 1.075 125 A CA -0.623 51.618 52.037 0.341 0.000 0.746 125 A CB 1.827 21.011 19.000 0.308 0.000 1.277 125 A HN 0.844 nan 8.150 nan 0.000 0.425 126 E N 0.687 121.018 120.200 0.220 0.000 2.292 126 E HA 0.595 4.945 4.350 0.000 0.000 0.272 126 E C -1.150 175.506 176.600 0.094 0.000 0.881 126 E CA -0.725 55.778 56.400 0.172 0.000 0.754 126 E CB 2.104 31.913 29.700 0.181 0.000 1.201 126 E HN 0.898 nan 8.360 nan 0.000 0.425 127 V N 0.497 120.446 119.914 0.059 0.000 3.103 127 V HA 0.933 5.053 4.120 0.000 0.000 0.318 127 V C 0.298 176.373 176.094 -0.030 0.000 1.114 127 V CA -0.493 61.814 62.300 0.012 0.000 1.020 127 V CB 1.139 32.968 31.823 0.011 0.000 1.085 127 V HN 0.855 nan 8.190 nan 0.000 0.446 128 A N 0.527 123.333 122.820 -0.024 0.000 2.386 128 A HA 0.382 4.702 4.320 0.000 0.000 0.246 128 A C 0.358 177.915 177.584 -0.045 0.000 1.089 128 A CA -0.222 51.806 52.037 -0.014 0.000 0.790 128 A CB -0.397 18.611 19.000 0.014 0.000 1.042 128 A HN 0.997 nan 8.150 nan 0.000 0.497 129 H N -0.752 118.365 119.070 0.078 0.000 2.607 129 H HA 0.097 4.653 4.556 0.000 0.000 0.367 129 H C -0.342 175.056 175.328 0.117 0.000 1.181 129 H CA 0.433 56.547 56.048 0.110 0.000 1.402 129 H CB 0.392 30.215 29.762 0.100 0.000 1.474 129 H HN 0.656 nan 8.280 nan 0.000 0.596 130 Y N 0.595 120.986 120.300 0.152 0.000 2.904 130 Y HA -0.066 4.483 4.550 -0.000 0.000 0.336 130 Y C 1.490 177.436 175.900 0.078 0.000 1.263 130 Y CA 1.320 59.474 58.100 0.089 0.000 1.547 130 Y CB 0.027 38.535 38.460 0.080 0.000 1.272 130 Y HN 0.959 nan 8.280 nan 0.000 0.596 131 G N 3.708 112.040 108.800 -0.779 0.000 2.212 131 G HA2 -0.351 3.609 3.960 0.000 0.000 0.267 131 G HA3 -0.351 3.609 3.960 0.000 0.000 0.267 131 G C 0.142 174.923 174.900 -0.199 0.000 1.002 131 G CA 0.602 45.367 45.100 -0.558 0.000 0.729 131 G HN 0.809 nan 8.290 nan 0.000 0.517 132 E N -0.157 119.986 120.200 -0.095 0.000 2.232 132 E HA 0.705 5.055 4.350 0.000 0.000 0.264 132 E C 0.085 176.669 176.600 -0.026 0.000 0.973 132 E CA -0.163 56.227 56.400 -0.016 0.000 0.849 132 E CB 1.163 30.906 29.700 0.072 0.000 1.198 132 E HN 0.317 nan 8.360 nan 0.000 0.407 133 T N 0.451 114.999 114.554 -0.010 0.000 2.840 133 T HA 0.593 4.943 4.350 0.000 0.000 0.287 133 T C -0.694 174.005 174.700 -0.000 0.000 0.991 133 T CA -0.910 61.181 62.100 -0.016 0.000 0.964 133 T CB 1.245 70.099 68.868 -0.022 0.000 0.954 133 T HN 0.455 nan 8.240 nan 0.000 0.438 134 K N 1.961 122.359 120.400 -0.003 0.000 2.589 134 K HA 0.334 4.654 4.320 0.000 0.000 0.265 134 K C -1.081 175.513 176.600 -0.010 0.000 0.935 134 K CA -0.779 55.510 56.287 0.003 0.000 0.850 134 K CB 2.363 34.878 32.500 0.025 0.000 1.372 134 K HN 0.756 nan 8.250 nan 0.000 0.420 135 R N 3.803 124.295 120.500 -0.014 0.000 2.491 135 R HA 0.225 4.565 4.340 0.000 0.000 0.283 135 R C -2.194 174.087 176.300 -0.032 0.000 1.072 135 R CA -0.926 55.159 56.100 -0.026 0.000 1.048 135 R CB 0.375 30.654 30.300 -0.035 0.000 0.983 135 R HN 0.325 nan 8.270 nan 0.000 0.450 136 P HA -0.054 nan 4.420 nan 0.000 0.269 136 P C -1.158 176.104 177.300 -0.064 0.000 1.211 136 P CA 0.417 63.495 63.100 -0.037 0.000 0.781 136 P CB 0.525 32.200 31.700 -0.043 0.000 0.877 137 E N 0.903 121.075 120.200 -0.046 0.000 2.222 137 E HA 0.553 4.903 4.350 0.000 0.000 0.267 137 E C -0.926 175.582 176.600 -0.153 0.000 0.884 137 E CA -0.614 55.704 56.400 -0.136 0.000 0.764 137 E CB 1.329 31.017 29.700 -0.020 0.000 1.169 137 E HN 0.273 nan 8.360 nan 0.000 0.413 138 L N 2.988 123.996 121.223 -0.359 0.000 2.410 138 L HA 0.539 4.879 4.340 0.000 0.000 0.270 138 L C -1.337 175.282 176.870 -0.419 0.000 0.983 138 L CA -0.870 53.833 54.840 -0.228 0.000 0.822 138 L CB 1.061 43.014 42.059 -0.178 0.000 1.285 138 L HN 0.536 nan 8.230 nan 0.000 0.409 139 Y N 1.316 121.617 120.300 0.001 0.000 2.499 139 Y HA 0.626 5.176 4.550 0.000 0.000 0.347 139 Y C -0.246 175.642 175.900 -0.019 0.000 0.987 139 Y CA -0.764 57.329 58.100 -0.012 0.000 1.044 139 Y CB 2.350 40.819 38.460 0.015 0.000 1.245 139 Y HN 0.465 nan 8.280 nan 0.000 0.461 140 R N 2.723 123.284 120.500 0.102 0.000 2.534 140 R HA 0.770 5.110 4.340 0.000 0.000 0.301 140 R C -2.134 174.178 176.300 0.020 0.000 0.961 140 R CA -0.646 55.471 56.100 0.028 0.000 0.871 140 R CB 0.838 31.129 30.300 -0.016 0.000 1.170 140 R HN 0.695 nan 8.270 nan 0.000 0.446 141 I N 3.433 123.995 120.570 -0.014 0.000 2.436 141 I HA 0.249 4.419 4.170 0.000 0.000 0.289 141 I C 0.520 176.600 176.117 -0.062 0.000 1.010 141 I CA -0.439 60.844 61.300 -0.028 0.000 1.098 141 I CB 2.032 40.035 38.000 0.004 0.000 1.266 141 I HN 0.723 nan 8.210 nan 0.000 0.434 142 T N 1.817 116.301 114.554 -0.115 0.000 2.847 142 T HA 0.260 4.610 4.350 0.000 0.000 0.279 142 T C 1.281 175.879 174.700 -0.169 0.000 0.984 142 T CA -0.215 61.770 62.100 -0.192 0.000 0.988 142 T CB 0.555 69.189 68.868 -0.390 0.000 1.040 142 T HN 0.586 nan 8.240 nan 0.000 0.528 143 Y N 0.543 120.858 120.300 0.025 0.000 2.315 143 Y HA -0.039 4.511 4.550 0.000 0.000 0.288 143 Y C 1.840 177.771 175.900 0.053 0.000 1.154 143 Y CA 1.371 59.534 58.100 0.106 0.000 1.229 143 Y CB -0.952 37.620 38.460 0.186 0.000 0.980 143 Y HN 0.703 nan 8.280 nan 0.000 0.540 144 D N -0.629 119.456 120.400 -0.526 0.000 2.350 144 D HA 0.139 4.779 4.640 0.000 0.000 0.213 144 D C 1.718 177.765 176.300 -0.422 0.000 1.031 144 D CA 0.814 54.324 54.000 -0.816 0.000 0.861 144 D CB 0.115 40.124 40.800 -1.318 0.000 0.926 144 D HN 0.551 nan 8.370 nan 0.000 0.520 145 G N 0.022 108.667 108.800 -0.258 0.000 2.184 145 G HA2 -0.216 3.744 3.960 0.000 0.000 0.206 145 G HA3 -0.216 3.744 3.960 0.000 0.000 0.206 145 G C 0.176 174.988 174.900 -0.147 0.000 0.995 145 G CA 0.089 45.102 45.100 -0.145 0.000 0.651 145 G HN 0.368 nan 8.290 nan 0.000 0.511 146 S N 0.028 115.604 115.700 -0.206 0.000 2.576 146 S HA 0.656 5.126 4.470 0.000 0.000 0.276 146 S C 0.169 174.709 174.600 -0.100 0.000 1.339 146 S CA 0.289 58.395 58.200 -0.156 0.000 1.039 146 S CB 1.859 64.945 63.200 -0.190 0.000 0.902 146 S HN 0.880 nan 8.310 nan 0.000 0.516 147 I N 1.027 121.562 120.570 -0.058 0.000 2.647 147 I HA 0.756 4.926 4.170 0.000 0.000 0.295 147 I C -1.096 175.026 176.117 0.008 0.000 1.078 147 I CA -0.769 60.526 61.300 -0.008 0.000 1.048 147 I CB 1.586 39.592 38.000 0.010 0.000 1.239 147 I HN 0.696 nan 8.210 nan 0.000 0.421 148 A N 4.967 127.807 122.820 0.034 0.000 2.449 148 A HA 0.473 4.793 4.320 0.000 0.000 0.302 148 A C -1.605 175.973 177.584 -0.009 0.000 1.048 148 A CA -0.567 51.469 52.037 -0.000 0.000 0.708 148 A CB 1.481 20.454 19.000 -0.045 0.000 1.274 148 A HN 0.687 nan 8.150 nan 0.000 0.410 149 D N 1.971 122.327 120.400 -0.073 0.000 2.380 149 D HA 0.289 4.929 4.640 0.000 0.000 0.230 149 D C -0.578 175.560 176.300 -0.269 0.000 1.154 149 D CA 0.133 53.993 54.000 -0.234 0.000 0.859 149 D CB 0.723 41.420 40.800 -0.171 0.000 1.045 149 D HN 0.367 nan 8.370 nan 0.000 0.495 150 E N 4.102 124.107 120.200 -0.325 0.000 2.197 150 E HA 0.221 4.571 4.350 0.000 0.000 0.281 150 E C -1.538 174.822 176.600 -0.401 0.000 0.995 150 E CA -1.824 54.376 56.400 -0.334 0.000 0.808 150 E CB 1.882 31.401 29.700 -0.302 0.000 1.093 150 E HN 0.345 nan 8.360 nan 0.000 0.394 151 P HA 0.028 nan 4.420 nan 0.000 0.234 151 P C 0.491 177.364 177.300 -0.712 0.000 1.175 151 P CA 0.928 63.673 63.100 -0.591 0.000 0.801 151 P CB 0.779 32.069 31.700 -0.684 0.000 0.891 152 H N -1.023 117.771 119.070 -0.460 0.000 2.545 152 H HA 0.279 4.835 4.556 0.000 0.000 0.251 152 H C 0.703 175.726 175.328 -0.508 0.000 0.934 152 H CA 0.506 56.208 56.048 -0.577 0.000 1.116 152 H CB 0.503 29.737 29.762 -0.880 0.000 1.439 152 H HN 0.154 nan 8.280 nan 0.000 0.445 153 F N -1.020 118.776 119.950 -0.256 0.000 2.713 153 F HA 0.630 5.157 4.527 0.000 0.000 0.311 153 F C -1.673 174.043 175.800 -0.141 0.000 1.141 153 F CA -1.395 56.478 58.000 -0.212 0.000 0.939 153 F CB 1.089 39.942 39.000 -0.245 0.000 1.325 153 F HN -0.296 nan 8.300 nan 0.000 0.453 154 V N 1.663 121.693 119.914 0.194 0.000 2.841 154 V HA 0.803 4.924 4.120 0.000 0.000 0.310 154 V C -1.163 175.021 176.094 0.149 0.000 1.090 154 V CA -0.857 61.514 62.300 0.118 0.000 0.930 154 V CB 2.063 33.900 31.823 0.024 0.000 1.014 154 V HN 0.830 nan 8.190 nan 0.000 0.425 155 V N 5.130 125.115 119.914 0.119 0.000 2.638 155 V HA 0.674 4.794 4.120 0.000 0.000 0.306 155 V C -0.485 175.633 176.094 0.039 0.000 1.052 155 V CA -0.371 61.972 62.300 0.072 0.000 0.885 155 V CB 1.863 33.728 31.823 0.070 0.000 0.999 155 V HN 0.913 nan 8.190 nan 0.000 0.424 156 M N 2.738 122.349 119.600 0.017 0.000 2.531 156 M HA 0.833 5.313 4.480 0.000 0.000 0.286 156 M C 0.060 176.362 176.300 0.004 0.000 1.232 156 M CA -0.450 54.853 55.300 0.004 0.000 0.877 156 M CB 2.475 35.057 32.600 -0.031 0.000 1.726 156 M HN 0.966 nan 8.290 nan 0.000 0.463 157 G N 0.618 109.430 108.800 0.019 0.000 2.721 157 G HA2 0.370 4.330 3.960 0.000 0.000 0.686 157 G HA3 0.370 4.330 3.960 0.000 0.000 0.686 157 G C 0.096 175.015 174.900 0.031 0.000 1.236 157 G CA -0.112 45.005 45.100 0.028 0.000 0.786 157 G HN 1.743 nan 8.290 nan 0.000 0.616 158 G N 0.361 109.183 108.800 0.036 0.000 2.582 158 G HA2 0.241 4.201 3.960 0.000 0.000 0.288 158 G HA3 0.241 4.201 3.960 0.000 0.000 0.288 158 G C 0.786 175.703 174.900 0.029 0.000 1.247 158 G CA 1.440 46.558 45.100 0.031 0.000 0.972 158 G HN 2.809 nan 8.290 nan 0.000 0.557 159 T N -1.992 112.576 114.554 0.022 0.000 2.762 159 T HA 0.565 4.916 4.350 0.000 0.000 0.303 159 T C 1.459 176.169 174.700 0.018 0.000 0.977 159 T CA 0.752 62.865 62.100 0.021 0.000 0.961 159 T CB 1.075 69.953 68.868 0.016 0.000 0.944 159 T HN 1.473 nan 8.240 nan 0.000 0.481 160 T N 0.468 115.036 114.554 0.024 0.000 2.937 160 T HA -0.050 4.300 4.350 0.000 0.000 0.260 160 T C 1.639 176.352 174.700 0.021 0.000 1.051 160 T CA 0.203 62.317 62.100 0.023 0.000 1.141 160 T CB -0.203 68.686 68.868 0.035 0.000 0.879 160 T HN 0.488 nan 8.240 nan 0.000 0.459 161 E N 2.432 122.646 120.200 0.023 0.000 2.082 161 E HA -0.151 4.199 4.350 0.000 0.000 0.215 161 E C -0.121 176.485 176.600 0.011 0.000 1.048 161 E CA 1.996 58.409 56.400 0.022 0.000 0.869 161 E CB -2.033 27.679 29.700 0.020 0.000 0.773 161 E HN 0.429 nan 8.360 nan 0.000 0.466 162 P HA -0.126 nan 4.420 nan 0.000 0.214 162 P C 1.803 179.089 177.300 -0.023 0.000 1.163 162 P CA 1.255 64.351 63.100 -0.007 0.000 0.889 162 P CB -0.165 31.531 31.700 -0.006 0.000 0.790 163 I N -1.074 119.480 120.570 -0.027 0.000 2.226 163 I HA -0.234 3.936 4.170 0.000 0.000 0.245 163 I C 2.340 178.401 176.117 -0.094 0.000 1.100 163 I CA 1.368 62.635 61.300 -0.056 0.000 1.374 163 I CB -1.061 36.913 38.000 -0.043 0.000 1.057 163 I HN -0.087 nan 8.210 nan 0.000 0.413 164 A N 1.847 124.642 122.820 -0.042 0.000 1.841 164 A HA -0.236 4.084 4.320 0.000 0.000 0.216 164 A C 2.147 179.706 177.584 -0.042 0.000 1.199 164 A CA 2.168 54.199 52.037 -0.011 0.000 0.621 164 A CB -0.874 18.172 19.000 0.077 0.000 0.835 164 A HN 0.431 nan 8.150 nan 0.000 0.445 165 N N 0.483 119.179 118.700 -0.007 0.000 2.069 165 N HA -0.174 4.566 4.740 0.000 0.000 0.191 165 N C 1.927 177.412 175.510 -0.043 0.000 1.031 165 N CA 1.677 54.726 53.050 -0.002 0.000 0.852 165 N CB -0.715 37.775 38.487 0.006 0.000 1.018 165 N HN 0.495 nan 8.380 nan 0.000 0.423 166 A N 1.301 124.081 122.820 -0.066 0.000 1.986 166 A HA -0.119 4.201 4.320 0.000 0.000 0.220 166 A C 2.392 179.900 177.584 -0.126 0.000 1.171 166 A CA 1.154 53.143 52.037 -0.079 0.000 0.640 166 A CB -0.658 18.296 19.000 -0.077 0.000 0.811 166 A HN 0.235 nan 8.150 nan 0.000 0.451 167 L N -1.514 119.564 121.223 -0.243 0.000 2.162 167 L HA -0.050 4.290 4.340 0.000 0.000 0.205 167 L C 2.514 179.233 176.870 -0.251 0.000 1.086 167 L CA 1.402 55.997 54.840 -0.409 0.000 0.778 167 L CB -0.282 41.172 42.059 -1.008 0.000 0.928 167 L HN 0.428 nan 8.230 nan 0.000 0.446 168 K N 0.088 120.422 120.400 -0.111 0.000 2.152 168 K HA -0.202 4.118 4.320 0.000 0.000 0.206 168 K C 1.906 178.565 176.600 0.098 0.000 1.048 168 K CA 1.287 57.665 56.287 0.152 0.000 0.933 168 K CB 0.208 32.814 32.500 0.177 0.000 0.721 168 K HN 0.206 nan 8.250 nan 0.000 0.447 169 E N -0.151 120.064 120.200 0.025 0.000 2.046 169 E HA -0.108 4.242 4.350 0.000 0.000 0.190 169 E C 1.929 178.530 176.600 0.003 0.000 0.982 169 E CA 1.167 57.574 56.400 0.012 0.000 0.800 169 E CB -0.319 29.377 29.700 -0.006 0.000 0.756 169 E HN 0.235 nan 8.360 nan 0.000 0.449 170 S N -0.317 115.376 115.700 -0.012 0.000 2.517 170 S HA -0.051 4.419 4.470 0.000 0.000 0.214 170 S C 0.344 174.942 174.600 -0.004 0.000 0.991 170 S CA -0.516 57.671 58.200 -0.022 0.000 0.906 170 S CB -0.242 62.934 63.200 -0.040 0.000 0.789 170 S HN 0.174 nan 8.310 nan 0.000 0.513 171 Y N 3.277 123.532 120.300 -0.075 0.000 2.729 171 Y HA 0.356 4.906 4.550 -0.000 0.000 0.331 171 Y C -0.001 175.877 175.900 -0.037 0.000 1.208 171 Y CA -0.390 57.687 58.100 -0.039 0.000 1.521 171 Y CB -0.119 38.374 38.460 0.054 0.000 1.233 171 Y HN 0.238 nan 8.280 nan 0.000 0.539 172 A N 6.350 128.644 122.820 -0.877 0.000 2.291 172 A HA 0.411 4.731 4.320 0.000 0.000 0.311 172 A C -0.392 176.632 177.584 -0.934 0.000 1.224 172 A CA -0.876 50.733 52.037 -0.715 0.000 0.821 172 A CB 0.391 19.201 19.000 -0.317 0.000 1.172 172 A HN 0.801 nan 8.150 nan 0.000 0.494 173 E N 1.927 121.686 120.200 -0.735 0.000 2.413 173 E HA 0.137 4.487 4.350 0.000 0.000 0.263 173 E C 0.628 177.139 176.600 -0.149 0.000 1.015 173 E CA 0.792 57.002 56.400 -0.318 0.000 0.916 173 E CB -0.040 29.610 29.700 -0.083 0.000 0.947 173 E HN 0.765 nan 8.360 nan 0.000 0.440 174 N N 0.635 119.320 118.700 -0.025 0.000 2.778 174 N HA -0.291 4.449 4.740 0.000 0.000 0.249 174 N C -0.787 174.732 175.510 0.016 0.000 1.069 174 N CA 0.051 53.102 53.050 0.000 0.000 0.831 174 N CB -0.811 37.666 38.487 -0.016 0.000 1.142 174 N HN 0.548 nan 8.380 nan 0.000 0.573 175 A N 1.035 123.854 122.820 -0.001 0.000 2.555 175 A HA 0.328 4.648 4.320 0.000 0.000 0.233 175 A C 1.004 178.659 177.584 0.119 0.000 1.060 175 A CA 0.651 52.696 52.037 0.013 0.000 0.759 175 A CB 0.283 19.268 19.000 -0.025 0.000 0.995 175 A HN 0.482 nan 8.150 nan 0.000 0.506 176 S N 1.384 117.130 115.700 0.076 0.000 2.626 176 S HA 0.238 4.708 4.470 0.000 0.000 0.257 176 S C 1.160 175.806 174.600 0.077 0.000 1.288 176 S CA 0.152 58.424 58.200 0.121 0.000 0.980 176 S CB 0.252 63.485 63.200 0.054 0.000 0.975 176 S HN 1.233 nan 8.310 nan 0.000 0.577 177 L N 1.135 122.382 121.223 0.039 0.000 1.994 177 L HA -0.027 4.313 4.340 0.000 0.000 0.208 177 L C 2.578 179.320 176.870 -0.213 0.000 1.071 177 L CA 2.532 57.206 54.840 -0.276 0.000 0.745 177 L CB -1.816 40.156 42.059 -0.145 0.000 0.892 177 L HN 0.957 nan 8.230 nan 0.000 0.431 178 T N -0.445 114.051 114.554 -0.097 0.000 2.684 178 T HA -0.184 4.166 4.350 0.000 0.000 0.267 178 T C 1.574 176.229 174.700 -0.075 0.000 1.036 178 T CA 1.596 63.650 62.100 -0.077 0.000 1.148 178 T CB -0.444 68.398 68.868 -0.043 0.000 0.863 178 T HN 0.434 nan 8.240 nan 0.000 0.436 179 D N 1.229 121.593 120.400 -0.060 0.000 2.117 179 D HA -0.034 4.606 4.640 0.000 0.000 0.197 179 D C 2.429 178.690 176.300 -0.065 0.000 0.987 179 D CA 1.280 55.248 54.000 -0.053 0.000 0.829 179 D CB -0.290 40.486 40.800 -0.040 0.000 0.961 179 D HN 0.417 nan 8.370 nan 0.000 0.460 180 A N 1.044 123.810 122.820 -0.090 0.000 1.902 180 A HA -0.144 4.176 4.320 0.000 0.000 0.217 180 A C 2.168 179.684 177.584 -0.113 0.000 1.181 180 A CA 0.897 52.877 52.037 -0.094 0.000 0.623 180 A CB -0.684 18.211 19.000 -0.175 0.000 0.818 180 A HN 0.212 nan 8.150 nan 0.000 0.443 181 L N -0.429 120.704 121.223 -0.150 0.000 1.989 181 L HA -0.152 4.189 4.340 0.000 0.000 0.211 181 L C 2.379 179.205 176.870 -0.074 0.000 1.071 181 L CA 2.188 56.958 54.840 -0.116 0.000 0.749 181 L CB -0.757 41.233 42.059 -0.115 0.000 0.890 181 L HN 0.265 nan 8.230 nan 0.000 0.431 182 R N -0.061 120.399 120.500 -0.065 0.000 2.097 182 R HA -0.126 4.215 4.340 0.000 0.000 0.236 182 R C 2.262 178.533 176.300 -0.048 0.000 1.135 182 R CA 2.203 58.273 56.100 -0.049 0.000 0.934 182 R CB -0.989 29.284 30.300 -0.044 0.000 0.846 182 R HN 0.460 nan 8.270 nan 0.000 0.431 183 I N 0.037 120.577 120.570 -0.049 0.000 2.185 183 I HA -0.368 3.802 4.170 0.000 0.000 0.246 183 I C 2.267 178.350 176.117 -0.056 0.000 1.088 183 I CA 1.674 62.946 61.300 -0.046 0.000 1.347 183 I CB -0.461 37.521 38.000 -0.031 0.000 1.041 183 I HN 0.250 nan 8.210 nan 0.000 0.415 184 A N 0.381 123.168 122.820 -0.054 0.000 1.855 184 A HA -0.126 4.194 4.320 0.000 0.000 0.215 184 A C 2.387 179.941 177.584 -0.051 0.000 1.191 184 A CA 1.633 53.634 52.037 -0.059 0.000 0.613 184 A CB -1.007 17.962 19.000 -0.051 0.000 0.829 184 A HN 0.214 nan 8.150 nan 0.000 0.442 185 V N 0.199 120.088 119.914 -0.042 0.000 2.469 185 V HA -0.277 3.843 4.120 0.000 0.000 0.251 185 V C 2.946 179.020 176.094 -0.033 0.000 1.064 185 V CA 1.949 64.230 62.300 -0.032 0.000 1.066 185 V CB -1.442 30.364 31.823 -0.028 0.000 0.667 185 V HN 0.636 nan 8.190 nan 0.000 0.461 186 A N 0.413 123.209 122.820 -0.039 0.000 1.825 186 A HA -0.074 4.246 4.320 0.000 0.000 0.214 186 A C 2.482 180.039 177.584 -0.045 0.000 1.206 186 A CA 1.977 53.990 52.037 -0.039 0.000 0.609 186 A CB -1.222 17.753 19.000 -0.041 0.000 0.851 186 A HN 0.603 nan 8.150 nan 0.000 0.445 187 A N -1.188 121.595 122.820 -0.063 0.000 2.093 187 A HA -0.140 4.180 4.320 0.000 0.000 0.222 187 A C 2.067 179.613 177.584 -0.063 0.000 1.162 187 A CA 1.968 53.958 52.037 -0.080 0.000 0.655 187 A CB -0.570 18.351 19.000 -0.132 0.000 0.805 187 A HN 0.527 nan 8.150 nan 0.000 0.461 188 L N -0.500 120.693 121.223 -0.049 0.000 2.072 188 L HA -0.037 4.303 4.340 0.000 0.000 0.205 188 L C 2.503 179.359 176.870 -0.022 0.000 1.079 188 L CA 1.779 56.600 54.840 -0.032 0.000 0.752 188 L CB -0.610 41.435 42.059 -0.023 0.000 0.906 188 L HN 0.384 nan 8.230 nan 0.000 0.436 189 R N -0.034 120.453 120.500 -0.022 0.000 2.096 189 R HA -0.016 4.324 4.340 0.000 0.000 0.235 189 R C 1.358 177.649 176.300 -0.016 0.000 1.127 189 R CA 0.675 56.765 56.100 -0.016 0.000 0.968 189 R CB -0.880 29.410 30.300 -0.016 0.000 0.861 189 R HN 0.415 nan 8.270 nan 0.000 0.440 204 G N 0.269 109.069 108.800 -0.001 0.000 2.702 204 G HA2 0.548 4.508 3.960 0.000 0.000 0.254 204 G HA3 0.548 4.508 3.960 0.000 0.000 0.254 204 G C 1.145 176.046 174.900 0.002 0.000 1.380 204 G CA 0.051 45.150 45.100 -0.001 0.000 1.042 204 G HN 0.829 nan 8.290 nan 0.000 0.557 205 V N -1.688 118.228 119.914 0.002 0.000 2.317 205 V HA -0.177 3.943 4.120 0.000 0.000 0.251 205 V C 2.787 178.887 176.094 0.010 0.000 1.065 205 V CA 2.714 65.018 62.300 0.006 0.000 1.049 205 V CB -1.297 30.529 31.823 0.005 0.000 0.651 205 V HN 0.904 nan 8.190 nan 0.000 0.450 206 A N 0.670 123.494 122.820 0.007 0.000 2.216 206 A HA 0.053 4.373 4.320 0.000 0.000 0.214 206 A C 2.141 179.731 177.584 0.010 0.000 1.160 206 A CA 1.686 53.728 52.037 0.008 0.000 0.725 206 A CB -0.624 18.379 19.000 0.005 0.000 0.784 206 A HN 1.231 nan 8.150 nan 0.000 0.472 207 S N -1.953 113.754 115.700 0.011 0.000 2.900 207 S HA 0.569 5.039 4.470 0.000 0.000 0.253 207 S C -0.162 174.450 174.600 0.020 0.000 1.029 207 S CA -0.498 57.711 58.200 0.014 0.000 1.096 207 S CB -0.258 62.948 63.200 0.010 0.000 1.067 207 S HN 0.208 nan 8.310 nan 0.000 0.610 208 L N 1.353 122.588 121.223 0.021 0.000 2.370 208 L HA 0.617 4.957 4.340 0.000 0.000 0.266 208 L C -0.538 176.355 176.870 0.038 0.000 1.002 208 L CA -0.472 54.384 54.840 0.027 0.000 0.818 208 L CB 2.383 44.453 42.059 0.018 0.000 1.325 208 L HN 0.206 nan 8.230 nan 0.000 0.418 209 E N 1.952 122.183 120.200 0.052 0.000 2.155 209 E HA 0.556 4.906 4.350 0.000 0.000 0.264 209 E C -1.707 174.937 176.600 0.074 0.000 0.886 209 E CA -0.490 55.952 56.400 0.070 0.000 0.752 209 E CB 2.060 31.814 29.700 0.090 0.000 1.133 209 E HN 0.270 nan 8.360 nan 0.000 0.414 210 V N 2.463 122.413 119.914 0.061 0.000 2.656 210 V HA 0.864 4.984 4.120 0.000 0.000 0.307 210 V C -0.575 175.535 176.094 0.026 0.000 1.051 210 V CA -0.561 61.770 62.300 0.052 0.000 0.893 210 V CB 1.589 33.421 31.823 0.014 0.000 0.999 210 V HN 0.789 nan 8.190 nan 0.000 0.426 211 A N 3.539 126.383 122.820 0.041 0.000 2.612 211 A HA 0.962 5.282 4.320 0.000 0.000 0.293 211 A C -1.131 176.459 177.584 0.011 0.000 1.075 211 A CA -0.370 51.605 52.037 -0.104 0.000 0.680 211 A CB 2.138 20.944 19.000 -0.323 0.000 1.279 211 A HN 1.715 nan 8.150 nan 0.000 0.411 212 V N -1.337 118.511 119.914 -0.110 0.000 3.040 212 V HA 0.797 4.917 4.120 0.000 0.000 0.312 212 V C -0.774 175.362 176.094 0.070 0.000 1.115 212 V CA -0.894 61.445 62.300 0.065 0.000 0.998 212 V CB 1.788 33.684 31.823 0.121 0.000 1.042 212 V HN 0.806 nan 8.190 nan 0.000 0.433 213 L N 2.914 124.258 121.223 0.201 0.000 2.272 213 L HA 0.459 4.799 4.340 0.000 0.000 0.284 213 L C -0.461 176.488 176.870 0.132 0.000 1.045 213 L CA -0.157 54.814 54.840 0.219 0.000 0.842 213 L CB 0.924 43.144 42.059 0.269 0.000 1.224 213 L HN 0.823 nan 8.230 nan 0.000 0.430 214 D N 2.988 123.454 120.400 0.110 0.000 2.347 214 D HA 0.198 4.838 4.640 0.000 0.000 0.235 214 D C 0.870 177.212 176.300 0.070 0.000 1.149 214 D CA -0.250 53.801 54.000 0.085 0.000 0.850 214 D CB 2.046 42.901 40.800 0.091 0.000 1.061 214 D HN 0.537 nan 8.370 nan 0.000 0.487 215 A N 4.353 127.188 122.820 0.025 0.000 2.172 215 A HA -0.193 4.127 4.320 0.000 0.000 0.216 215 A C 1.823 179.475 177.584 0.113 0.000 1.154 215 A CA 0.862 52.923 52.037 0.040 0.000 0.701 215 A CB -0.405 18.581 19.000 -0.023 0.000 0.789 215 A HN 0.603 nan 8.150 nan 0.000 0.465 216 N N -0.178 118.592 118.700 0.116 0.000 2.467 216 N HA -0.035 4.705 4.740 0.000 0.000 0.184 216 N C 0.328 175.989 175.510 0.252 0.000 1.106 216 N CA 0.142 53.312 53.050 0.201 0.000 0.892 216 N CB -0.030 38.535 38.487 0.130 0.000 0.969 216 N HN 0.179 nan 8.380 nan 0.000 0.454 217 R N 1.041 121.634 120.500 0.155 0.000 2.438 217 R HA 0.142 4.482 4.340 0.000 0.000 0.287 217 R C -1.450 174.856 176.300 0.010 0.000 1.077 217 R CA -1.648 54.487 56.100 0.059 0.000 1.034 217 R CB 0.139 30.474 30.300 0.059 0.000 0.993 217 R HN 0.191 nan 8.270 nan 0.000 0.459 218 P HA -0.181 nan 4.420 nan 0.000 0.215 218 P C 0.796 178.051 177.300 -0.074 0.000 1.157 218 P CA 1.615 64.467 63.100 -0.414 0.000 0.874 218 P CB 0.521 31.963 31.700 -0.430 0.000 0.790 219 R N -1.540 118.945 120.500 -0.023 0.000 2.789 219 R HA 0.200 4.540 4.340 0.000 0.000 0.166 219 R C 0.673 176.997 176.300 0.041 0.000 0.957 219 R CA -0.155 55.966 56.100 0.035 0.000 1.084 219 R CB 0.585 30.891 30.300 0.010 0.000 1.312 219 R HN -0.105 nan 8.270 nan 0.000 0.546 220 R N 1.080 121.596 120.500 0.026 0.000 2.248 220 R HA 0.253 4.593 4.340 0.000 0.000 0.337 220 R C 0.387 176.745 176.300 0.097 0.000 1.085 220 R CA 0.205 56.336 56.100 0.053 0.000 0.934 220 R CB 1.499 31.826 30.300 0.045 0.000 1.034 220 R HN 0.360 nan 8.270 nan 0.000 0.465 221 A N 4.568 127.465 122.820 0.129 0.000 1.970 221 A HA -0.073 4.247 4.320 0.000 0.000 0.216 221 A C 0.592 178.293 177.584 0.196 0.000 1.170 221 A CA 0.299 52.425 52.037 0.147 0.000 0.645 221 A CB -0.057 19.029 19.000 0.143 0.000 0.816 221 A HN 0.637 nan 8.150 nan 0.000 0.447 222 F N 0.948 120.960 119.950 0.103 0.000 2.578 222 F HA 0.373 4.900 4.527 -0.000 0.000 0.376 222 F C 0.692 176.552 175.800 0.101 0.000 1.085 222 F CA 0.429 58.503 58.000 0.123 0.000 1.260 222 F CB 0.265 39.328 39.000 0.105 0.000 1.095 222 F HN 0.188 nan 8.300 nan 0.000 0.573 223 R N 5.893 126.140 120.500 -0.420 0.000 2.510 223 R HA 0.363 4.703 4.340 0.000 0.000 0.287 223 R C -1.149 174.923 176.300 -0.380 0.000 1.084 223 R CA -0.801 55.158 56.100 -0.235 0.000 0.934 223 R CB 1.121 31.377 30.300 -0.074 0.000 1.201 223 R HN 0.727 nan 8.270 nan 0.000 0.431 224 R N 4.008 124.390 120.500 -0.196 0.000 2.357 224 R HA 0.403 4.743 4.340 0.000 0.000 0.296 224 R C -0.274 175.994 176.300 -0.053 0.000 1.052 224 R CA -0.271 55.758 56.100 -0.117 0.000 0.988 224 R CB 1.021 31.337 30.300 0.027 0.000 1.025 224 R HN 0.465 nan 8.270 nan 0.000 0.469 225 I N 3.016 123.562 120.570 -0.041 0.000 2.359 225 I HA 0.214 4.384 4.170 0.000 0.000 0.284 225 I C 0.184 176.299 176.117 -0.003 0.000 1.018 225 I CA -0.267 61.021 61.300 -0.021 0.000 1.173 225 I CB 1.506 39.488 38.000 -0.031 0.000 1.326 225 I HN 0.722 nan 8.210 nan 0.000 0.462 226 T N 1.408 115.965 114.554 0.006 0.000 2.804 226 T HA 0.819 5.169 4.350 0.000 0.000 0.290 226 T C 0.559 175.265 174.700 0.010 0.000 1.099 226 T CA -0.100 62.008 62.100 0.013 0.000 1.011 226 T CB 1.627 70.509 68.868 0.024 0.000 1.291 226 T HN 0.848 nan 8.240 nan 0.000 0.523 227 G N 1.543 110.350 108.800 0.011 0.000 2.614 227 G HA2 -0.351 3.609 3.960 0.000 0.000 0.303 227 G HA3 -0.351 3.609 3.960 0.000 0.000 0.303 227 G C 1.273 176.176 174.900 0.005 0.000 1.270 227 G CA 2.126 47.232 45.100 0.009 0.000 0.988 227 G HN 2.021 nan 8.290 nan 0.000 0.551 228 S N 0.268 115.971 115.700 0.005 0.000 2.365 228 S HA -0.021 4.449 4.470 0.000 0.000 0.225 228 S C 2.774 177.375 174.600 0.001 0.000 1.039 228 S CA 3.023 61.225 58.200 0.003 0.000 1.033 228 S CB -1.060 62.142 63.200 0.004 0.000 0.887 228 S HN 2.099 nan 8.310 nan 0.000 0.447 229 A N 2.107 124.928 122.820 0.002 0.000 1.892 229 A HA -0.065 4.255 4.320 0.000 0.000 0.218 229 A C 2.272 179.853 177.584 -0.005 0.000 1.188 229 A CA 1.876 53.912 52.037 -0.000 0.000 0.631 229 A CB -0.979 18.022 19.000 0.002 0.000 0.822 229 A HN 0.525 nan 8.150 nan 0.000 0.447 230 L N -0.599 120.622 121.223 -0.005 0.000 2.056 230 L HA -0.153 4.187 4.340 0.000 0.000 0.207 230 L C 2.403 179.267 176.870 -0.011 0.000 1.078 230 L CA 2.730 57.565 54.840 -0.010 0.000 0.749 230 L CB -0.965 41.092 42.059 -0.004 0.000 0.901 230 L HN 0.490 nan 8.230 nan 0.000 0.433 231 Q N 0.223 120.020 119.800 -0.006 0.000 1.998 231 Q HA -0.241 4.099 4.340 0.000 0.000 0.209 231 Q C 2.242 178.237 176.000 -0.009 0.000 1.002 231 Q CA 2.765 58.564 55.803 -0.006 0.000 0.858 231 Q CB -0.864 27.872 28.738 -0.003 0.000 0.932 231 Q HN 0.601 nan 8.270 nan 0.000 0.416 232 A N 0.071 122.886 122.820 -0.008 0.000 1.927 232 A HA -0.220 4.100 4.320 0.000 0.000 0.220 232 A C 1.982 179.557 177.584 -0.014 0.000 1.185 232 A CA 1.817 53.849 52.037 -0.009 0.000 0.639 232 A CB -1.070 17.926 19.000 -0.006 0.000 0.820 232 A HN 0.492 nan 8.150 nan 0.000 0.451 233 L N -0.985 120.227 121.223 -0.018 0.000 2.549 233 L HA 0.124 4.464 4.340 0.000 0.000 0.230 233 L C 0.655 177.507 176.870 -0.030 0.000 1.162 233 L CA 0.902 55.725 54.840 -0.028 0.000 0.834 233 L CB -0.617 41.419 42.059 -0.038 0.000 0.947 233 L HN 0.377 nan 8.230 nan 0.000 0.452 234 L N 0.000 121.209 121.223 -0.023 0.000 2.949 234 L HA 0.000 4.340 4.340 0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502