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_O 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 0.000 176.119 176.117 0.004 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 2.889 118.591 115.700 0.005 0.000 2.505 8 S HA 0.459 4.929 4.470 -0.000 0.000 0.280 8 S C -2.222 172.385 174.600 0.012 0.000 1.197 8 S CA -1.399 56.806 58.200 0.009 0.000 1.138 8 S CB 1.042 64.248 63.200 0.010 0.000 1.010 8 S HN 0.383 nan 8.310 nan 0.000 0.480 9 P HA -0.272 nan 4.420 nan 0.000 0.222 9 P C 1.461 178.779 177.300 0.030 0.000 1.159 9 P CA 1.601 64.713 63.100 0.021 0.000 0.920 9 P CB 0.129 31.843 31.700 0.024 0.000 0.793 10 E N -0.916 119.303 120.200 0.031 0.000 2.097 10 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 10 E C 2.157 178.780 176.600 0.039 0.000 1.000 10 E CA 1.572 57.995 56.400 0.038 0.000 0.804 10 E CB -0.762 28.956 29.700 0.030 0.000 0.740 10 E HN 0.092 nan 8.360 nan 0.000 0.454 11 Q N -0.030 119.787 119.800 0.028 0.000 1.993 11 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 11 Q C 2.078 178.092 176.000 0.023 0.000 0.984 11 Q CA 2.273 58.090 55.803 0.024 0.000 0.837 11 Q CB -0.971 27.776 28.738 0.015 0.000 0.902 11 Q HN 0.302 nan 8.270 nan 0.000 0.423 12 A N 0.124 122.952 122.820 0.012 0.000 1.927 12 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 12 A C 2.096 179.683 177.584 0.005 0.000 1.185 12 A CA 2.278 54.312 52.037 -0.006 0.000 0.639 12 A CB -0.766 18.223 19.000 -0.019 0.000 0.820 12 A HN 0.501 nan 8.150 nan 0.000 0.451 13 M N -0.550 119.078 119.600 0.046 0.000 2.088 13 M HA -0.183 4.297 4.480 -0.000 0.000 0.256 13 M C 2.180 178.581 176.300 0.169 0.000 1.071 13 M CA 2.239 57.612 55.300 0.122 0.000 1.097 13 M CB -0.634 32.047 32.600 0.135 0.000 1.315 13 M HN 0.516 nan 8.290 nan 0.000 0.406 14 R N -0.896 119.674 120.500 0.117 0.000 2.090 14 R HA -0.163 4.177 4.340 -0.000 0.000 0.228 14 R C 2.055 178.411 176.300 0.092 0.000 1.110 14 R CA 1.595 57.766 56.100 0.118 0.000 0.973 14 R CB -0.254 30.093 30.300 0.078 0.000 0.869 14 R HN 0.328 nan 8.270 nan 0.000 0.440 15 E N 0.877 121.107 120.200 0.050 0.000 2.035 15 E HA -0.235 4.115 4.350 -0.000 0.000 0.204 15 E C 2.012 178.618 176.600 0.011 0.000 1.025 15 E CA 2.087 58.498 56.400 0.019 0.000 0.835 15 E CB -0.068 29.630 29.700 -0.003 0.000 0.764 15 E HN 0.286 nan 8.360 nan 0.000 0.457 16 R N -0.389 120.102 120.500 -0.015 0.000 2.080 16 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 16 R C 2.727 179.080 176.300 0.089 0.000 1.137 16 R CA 1.507 57.565 56.100 -0.071 0.000 0.943 16 R CB -0.833 29.243 30.300 -0.374 0.000 0.846 16 R HN 0.125 nan 8.270 nan 0.000 0.431 17 S N 0.435 116.324 115.700 0.316 0.000 2.365 17 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 17 S C 1.839 176.461 174.600 0.038 0.000 1.039 17 S CA 1.397 59.836 58.200 0.398 0.000 1.033 17 S CB -0.130 63.342 63.200 0.454 0.000 0.887 17 S HN 0.242 nan 8.310 nan 0.000 0.447 18 E N 0.893 121.122 120.200 0.049 0.000 2.077 18 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 18 E C 2.124 178.691 176.600 -0.055 0.000 0.989 18 E CA 0.813 57.211 56.400 -0.004 0.000 0.800 18 E CB -0.678 29.032 29.700 0.017 0.000 0.746 18 E HN 0.556 nan 8.360 nan 0.000 0.452 19 L N 0.286 121.480 121.223 -0.049 0.000 2.042 19 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 19 L C 2.213 179.020 176.870 -0.104 0.000 1.076 19 L CA 1.655 56.461 54.840 -0.058 0.000 0.749 19 L CB -0.195 41.839 42.059 -0.043 0.000 0.893 19 L HN 0.072 nan 8.230 nan 0.000 0.432 20 A N -0.420 122.280 122.820 -0.201 0.000 1.872 20 A HA -0.205 4.115 4.320 -0.000 0.000 0.214 20 A C 2.406 179.761 177.584 -0.382 0.000 1.187 20 A CA 1.373 53.203 52.037 -0.346 0.000 0.614 20 A CB -0.590 17.985 19.000 -0.708 0.000 0.826 20 A HN 0.441 nan 8.150 nan 0.000 0.442 21 R N 0.078 120.317 120.500 -0.435 0.000 2.091 21 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 21 R C 2.102 178.354 176.300 -0.081 0.000 1.136 21 R CA 1.922 57.906 56.100 -0.195 0.000 0.959 21 R CB -0.248 30.009 30.300 -0.071 0.000 0.856 21 R HN 0.515 nan 8.270 nan 0.000 0.437 22 K N -0.931 119.426 120.400 -0.072 0.000 2.032 22 K HA -0.113 4.206 4.320 -0.000 0.000 0.209 22 K C 2.070 178.656 176.600 -0.022 0.000 1.048 22 K CA 1.489 57.757 56.287 -0.033 0.000 0.927 22 K CB -0.353 32.131 32.500 -0.027 0.000 0.712 22 K HN 0.370 nan 8.250 nan 0.000 0.441 23 G N 1.431 110.212 108.800 -0.032 0.000 2.418 23 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.217 23 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.217 23 G C 1.516 176.425 174.900 0.016 0.000 1.158 23 G CA 0.675 45.770 45.100 -0.008 0.000 0.771 23 G HN 0.147 nan 8.290 nan 0.000 0.545 24 I N 1.294 121.871 120.570 0.012 0.000 2.252 24 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 24 I C 3.308 179.448 176.117 0.037 0.000 1.102 24 I CA 0.854 62.180 61.300 0.043 0.000 1.385 24 I CB -0.325 37.710 38.000 0.059 0.000 1.064 24 I HN 0.231 nan 8.210 nan 0.000 0.414 25 A N 1.053 123.887 122.820 0.023 0.000 1.917 25 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 25 A C 2.372 179.970 177.584 0.023 0.000 1.182 25 A CA 1.910 53.961 52.037 0.023 0.000 0.633 25 A CB -0.708 18.301 19.000 0.016 0.000 0.819 25 A HN 0.406 nan 8.150 nan 0.000 0.448 26 R N -0.557 119.955 120.500 0.021 0.000 2.323 26 R HA 0.276 4.616 4.340 -0.000 0.000 0.198 26 R C 0.433 176.753 176.300 0.032 0.000 0.988 26 R CA 0.580 56.693 56.100 0.022 0.000 1.041 26 R CB -0.322 29.987 30.300 0.015 0.000 0.926 26 R HN 0.494 nan 8.270 nan 0.000 0.476 27 A N 0.679 123.525 122.820 0.044 0.000 2.299 27 A HA 0.444 4.764 4.320 -0.000 0.000 0.332 27 A C -0.641 176.975 177.584 0.053 0.000 1.131 27 A CA -0.909 51.164 52.037 0.061 0.000 0.844 27 A CB 0.822 19.877 19.000 0.093 0.000 1.251 27 A HN 0.110 nan 8.150 nan 0.000 0.486 28 K N 0.600 121.036 120.400 0.061 0.000 2.402 28 K HA 0.195 4.515 4.320 -0.000 0.000 0.265 28 K C 0.090 176.712 176.600 0.036 0.000 0.978 28 K CA 0.349 56.664 56.287 0.047 0.000 0.913 28 K CB 0.144 32.678 32.500 0.057 0.000 0.954 28 K HN 0.584 nan 8.250 nan 0.000 0.511 29 S N -0.037 115.677 115.700 0.024 0.000 2.593 29 S HA 0.582 5.052 4.470 -0.000 0.000 0.297 29 S C -0.548 174.059 174.600 0.011 0.000 1.112 29 S CA -0.887 57.322 58.200 0.014 0.000 1.043 29 S CB 1.568 64.775 63.200 0.010 0.000 1.054 29 S HN 0.294 nan 8.310 nan 0.000 0.516 30 V N 1.971 121.887 119.914 0.004 0.000 2.841 30 V HA 0.735 4.855 4.120 -0.000 0.000 0.310 30 V C -0.641 175.471 176.094 0.030 0.000 1.090 30 V CA -0.881 61.428 62.300 0.015 0.000 0.930 30 V CB 1.702 33.516 31.823 -0.015 0.000 1.014 30 V HN 0.772 nan 8.190 nan 0.000 0.425 31 V N 0.291 120.237 119.914 0.053 0.000 2.876 31 V HA 1.072 5.191 4.120 -0.000 0.000 0.312 31 V C -0.305 175.836 176.094 0.078 0.000 1.085 31 V CA -0.766 61.563 62.300 0.049 0.000 0.945 31 V CB 1.785 33.605 31.823 -0.004 0.000 1.017 31 V HN 1.493 nan 8.190 nan 0.000 0.428 32 A N 4.825 127.676 122.820 0.051 0.000 2.374 32 A HA 0.968 5.288 4.320 -0.000 0.000 0.305 32 A C -1.116 176.444 177.584 -0.041 0.000 1.053 32 A CA -0.611 51.381 52.037 -0.075 0.000 0.726 32 A CB 1.437 20.381 19.000 -0.094 0.000 1.229 32 A HN 2.014 nan 8.150 nan 0.000 0.431 33 L N -0.181 121.006 121.223 -0.060 0.000 2.445 33 L HA 0.951 5.291 4.340 -0.000 0.000 0.262 33 L C 0.015 176.958 176.870 0.121 0.000 0.974 33 L CA -1.080 53.801 54.840 0.068 0.000 0.822 33 L CB 0.989 43.138 42.059 0.150 0.000 1.339 33 L HN 0.916 nan 8.230 nan 0.000 0.409 34 A N 1.735 124.660 122.820 0.176 0.000 2.425 34 A HA 0.670 4.990 4.320 -0.000 0.000 0.249 34 A C -0.710 177.086 177.584 0.354 0.000 1.084 34 A CA 0.181 52.337 52.037 0.199 0.000 0.781 34 A CB -0.102 18.991 19.000 0.156 0.000 1.019 34 A HN 1.175 nan 8.150 nan 0.000 0.490 35 Y N -1.698 118.654 120.300 0.086 0.000 2.715 35 Y HA 0.634 5.184 4.550 -0.000 0.000 0.331 35 Y C 1.010 176.929 175.900 0.031 0.000 1.197 35 Y CA -0.404 57.733 58.100 0.062 0.000 1.079 35 Y CB 0.758 39.239 38.460 0.036 0.000 1.298 35 Y HN 0.709 nan 8.280 nan 0.000 0.477 36 A N 0.909 123.714 122.820 -0.025 0.000 1.892 36 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 36 A C 1.900 179.234 177.584 -0.418 0.000 1.188 36 A CA 2.345 54.293 52.037 -0.147 0.000 0.631 36 A CB -1.733 17.278 19.000 0.019 0.000 0.822 36 A HN 1.286 nan 8.150 nan 0.000 0.447 37 G N -2.606 105.643 108.800 -0.919 0.000 2.985 37 G HA2 0.440 4.400 3.960 -0.000 0.000 0.209 37 G HA3 0.440 4.400 3.960 -0.000 0.000 0.209 37 G C 0.783 175.246 174.900 -0.728 0.000 1.165 37 G CA 0.819 45.498 45.100 -0.701 0.000 0.776 37 G HN 1.502 nan 8.290 nan 0.000 0.541 38 G N -1.352 106.878 108.800 -0.951 0.000 2.061 38 G HA2 0.142 4.102 3.960 -0.000 0.000 0.059 38 G HA3 0.142 4.102 3.960 -0.000 0.000 0.059 38 G C -1.285 173.464 174.900 -0.251 0.000 1.013 38 G CA 0.044 44.901 45.100 -0.406 0.000 1.185 38 G HN 0.643 nan 8.290 nan 0.000 0.410 39 V N 0.918 120.839 119.914 0.013 0.000 2.789 39 V HA 0.767 4.887 4.120 -0.000 0.000 0.311 39 V C -0.890 175.267 176.094 0.105 0.000 1.073 39 V CA -0.580 61.748 62.300 0.047 0.000 0.921 39 V CB 1.719 33.449 31.823 -0.154 0.000 1.009 39 V HN 1.008 nan 8.190 nan 0.000 0.426 40 L N 4.198 125.412 121.223 -0.015 0.000 2.346 40 L HA 0.747 5.087 4.340 -0.000 0.000 0.276 40 L C -1.458 175.263 176.870 -0.249 0.000 1.006 40 L CA 0.087 54.862 54.840 -0.107 0.000 0.817 40 L CB 1.416 43.367 42.059 -0.180 0.000 1.272 40 L HN 0.459 nan 8.230 nan 0.000 0.421 41 F N 4.668 124.641 119.950 0.040 0.000 2.449 41 F HA 0.683 5.210 4.527 -0.000 0.000 0.342 41 F C -0.390 175.419 175.800 0.014 0.000 1.127 41 F CA -0.665 57.362 58.000 0.045 0.000 0.975 41 F CB 2.087 41.142 39.000 0.091 0.000 1.146 41 F HN 0.127 nan 8.300 nan 0.000 0.444 42 V N 3.079 123.104 119.914 0.185 0.000 2.569 42 V HA 0.856 4.976 4.120 -0.000 0.000 0.301 42 V C -0.619 175.525 176.094 0.084 0.000 1.044 42 V CA -0.801 61.558 62.300 0.098 0.000 0.874 42 V CB 1.510 33.354 31.823 0.035 0.000 1.002 42 V HN 0.884 nan 8.190 nan 0.000 0.424 43 A N 3.083 125.947 122.820 0.073 0.000 2.435 43 A HA 0.765 5.085 4.320 -0.000 0.000 0.304 43 A C -0.468 177.142 177.584 0.043 0.000 1.064 43 A CA -0.656 51.413 52.037 0.053 0.000 0.727 43 A CB 1.528 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 1.304 121.525 120.200 0.035 0.000 2.104 44 E HA 0.218 4.568 4.350 -0.000 0.000 0.278 44 E C -0.952 175.674 176.600 0.043 0.000 1.127 44 E CA -0.052 56.367 56.400 0.032 0.000 0.897 44 E CB 0.165 29.880 29.700 0.025 0.000 1.043 44 E HN 0.496 nan 8.360 nan 0.000 0.410 45 N N 6.095 124.821 118.700 0.042 0.000 2.571 45 N HA 0.190 4.929 4.740 -0.000 0.000 0.286 45 N C -2.213 173.317 175.510 0.033 0.000 1.138 45 N CA -1.647 51.432 53.050 0.049 0.000 0.859 45 N CB 1.638 40.167 38.487 0.071 0.000 1.414 45 N HN 0.196 nan 8.380 nan 0.000 0.529 46 P HA -0.073 nan 4.420 nan 0.000 0.216 46 P C 0.524 177.826 177.300 0.004 0.000 1.153 46 P CA 0.514 63.621 63.100 0.010 0.000 0.844 46 P CB 0.176 31.878 31.700 0.005 0.000 0.787 47 S N 0.123 115.821 115.700 -0.004 0.000 2.559 47 S HA -0.023 4.447 4.470 -0.000 0.000 0.282 47 S C 1.511 176.109 174.600 -0.003 0.000 1.336 47 S CA -0.164 58.024 58.200 -0.021 0.000 1.037 47 S CB 0.379 63.544 63.200 -0.058 0.000 0.853 47 S HN 0.211 nan 8.310 nan 0.000 0.523 48 R N 1.696 122.191 120.500 -0.008 0.000 2.254 48 R HA 0.280 4.619 4.340 -0.000 0.000 0.193 48 R C 1.764 178.071 176.300 0.012 0.000 0.929 48 R CA 0.480 56.585 56.100 0.007 0.000 1.038 48 R CB -0.351 29.952 30.300 0.004 0.000 1.009 48 R HN 0.457 nan 8.270 nan 0.000 0.512 49 S N 1.158 116.852 115.700 -0.011 0.000 2.460 49 S HA 0.277 4.747 4.470 -0.000 0.000 0.226 49 S C 0.597 175.190 174.600 -0.011 0.000 1.057 49 S CA -0.148 58.046 58.200 -0.009 0.000 0.948 49 S CB 0.180 63.361 63.200 -0.032 0.000 0.822 49 S HN 0.085 nan 8.310 nan 0.000 0.512 50 L N 2.963 124.132 121.223 -0.091 0.000 2.313 50 L HA 0.354 4.693 4.340 -0.000 0.000 0.282 50 L C -0.101 176.823 176.870 0.089 0.000 1.092 50 L CA -0.145 54.593 54.840 -0.171 0.000 0.831 50 L CB 0.335 42.025 42.059 -0.615 0.000 1.159 50 L HN 0.187 nan 8.230 nan 0.000 0.442 51 Q N 2.905 122.897 119.800 0.319 0.000 2.266 51 Q HA 0.366 4.706 4.340 -0.000 0.000 0.261 51 Q C -0.199 176.101 176.000 0.500 0.000 0.985 51 Q CA -0.781 55.223 55.803 0.335 0.000 0.873 51 Q CB 2.507 31.394 28.738 0.247 0.000 1.306 51 Q HN 0.496 nan 8.270 nan 0.000 0.447 52 K N 0.729 121.320 120.400 0.318 0.000 2.373 52 K HA 0.336 4.656 4.320 -0.000 0.000 0.200 52 K C 0.058 176.673 176.600 0.025 0.000 1.054 52 K CA 0.283 56.661 56.287 0.152 0.000 1.065 52 K CB 0.878 33.388 32.500 0.017 0.000 0.886 52 K HN 0.453 nan 8.250 nan 0.000 0.546 53 I N 0.655 121.289 120.570 0.106 0.000 2.509 53 I HA 0.238 4.408 4.170 -0.000 0.000 0.293 53 I C -0.602 175.592 176.117 0.128 0.000 1.020 53 I CA -0.772 60.551 61.300 0.038 0.000 1.088 53 I CB 2.121 40.148 38.000 0.045 0.000 1.267 53 I HN -0.125 nan 8.210 nan 0.000 0.430 54 S N 4.167 119.848 115.700 -0.032 0.000 2.570 54 S HA 0.291 4.761 4.470 -0.000 0.000 0.270 54 S C -1.196 172.856 174.600 -0.913 0.000 1.149 54 S CA -0.721 57.236 58.200 -0.405 0.000 0.837 54 S CB 1.844 64.925 63.200 -0.198 0.000 1.124 54 S HN 0.696 nan 8.310 nan 0.000 0.465 55 E N 2.465 121.832 120.200 -1.389 0.000 2.354 55 E HA 0.353 4.703 4.350 -0.000 0.000 0.269 55 E C 0.012 176.421 176.600 -0.318 0.000 1.036 55 E CA -0.361 55.476 56.400 -0.939 0.000 0.876 55 E CB 0.606 29.886 29.700 -0.701 0.000 1.009 55 E HN 0.671 nan 8.360 nan 0.000 0.416 56 L N 3.145 124.328 121.223 -0.067 0.000 2.519 56 L HA 0.267 4.607 4.340 -0.000 0.000 0.194 56 L C 0.050 177.046 176.870 0.211 0.000 1.072 56 L CA -0.012 54.868 54.840 0.066 0.000 0.845 56 L CB 0.394 42.554 42.059 0.169 0.000 1.138 56 L HN 0.604 nan 8.230 nan 0.000 0.487 57 Y N -0.666 119.663 120.300 0.049 0.000 2.829 57 Y HA 0.156 4.705 4.550 -0.000 0.000 0.322 57 Y C 0.522 176.476 175.900 0.090 0.000 1.357 57 Y CA -1.085 57.057 58.100 0.069 0.000 1.081 57 Y CB 0.738 39.252 38.460 0.090 0.000 1.339 57 Y HN -0.063 nan 8.280 nan 0.000 0.469 58 D N 0.357 120.632 120.400 -0.208 0.000 2.192 58 D HA -0.195 4.445 4.640 -0.000 0.000 0.189 58 D C 0.928 177.278 176.300 0.083 0.000 1.007 58 D CA 1.896 55.863 54.000 -0.056 0.000 0.859 58 D CB 0.133 40.924 40.800 -0.016 0.000 0.936 58 D HN 0.318 nan 8.370 nan 0.000 0.447 59 R N -0.302 120.271 120.500 0.121 0.000 2.577 59 R HA 0.288 4.628 4.340 -0.000 0.000 0.344 59 R C -0.445 175.955 176.300 0.166 0.000 1.037 59 R CA -0.169 55.979 56.100 0.080 0.000 1.102 59 R CB 0.795 31.023 30.300 -0.121 0.000 1.313 59 R HN 0.028 nan 8.270 nan 0.000 0.561 60 V N 0.095 120.150 119.914 0.234 0.000 2.540 60 V HA 0.744 4.864 4.120 -0.000 0.000 0.302 60 V C 0.403 176.675 176.094 0.297 0.000 1.035 60 V CA -0.969 61.493 62.300 0.271 0.000 0.873 60 V CB 1.977 33.960 31.823 0.267 0.000 0.992 60 V HN 0.297 nan 8.190 nan 0.000 0.428 61 G N 2.493 111.522 108.800 0.382 0.000 2.511 61 G HA2 0.769 4.729 3.960 -0.000 0.000 0.318 61 G HA3 0.769 4.729 3.960 -0.000 0.000 0.318 61 G C -1.765 173.324 174.900 0.316 0.000 1.210 61 G CA -0.591 44.732 45.100 0.373 0.000 0.969 61 G HN 0.578 nan 8.290 nan 0.000 0.484 62 F N 0.623 120.483 119.950 -0.150 0.000 2.565 62 F HA 0.766 5.293 4.527 -0.000 0.000 0.313 62 F C -0.330 175.223 175.800 -0.412 0.000 1.091 62 F CA -0.734 57.166 58.000 -0.167 0.000 0.915 62 F CB 2.201 41.146 39.000 -0.091 0.000 1.208 62 F HN 0.782 nan 8.300 nan 0.000 0.453 63 A N 3.782 126.096 122.820 -0.843 0.000 2.520 63 A HA 0.966 5.286 4.320 -0.000 0.000 0.298 63 A C -1.795 175.213 177.584 -0.960 0.000 1.051 63 A CA -0.137 51.481 52.037 -0.698 0.000 0.690 63 A CB 1.368 20.189 19.000 -0.298 0.000 1.281 63 A HN 1.653 nan 8.150 nan 0.000 0.402 64 A N 0.157 122.466 122.820 -0.852 0.000 2.594 64 A HA 1.014 5.334 4.320 -0.000 0.000 0.291 64 A C -0.514 176.609 177.584 -0.768 0.000 1.105 64 A CA -0.045 51.452 52.037 -0.899 0.000 0.694 64 A CB 1.379 19.684 19.000 -1.158 0.000 1.291 64 A HN 2.598 nan 8.150 nan 0.000 0.410 65 A N -0.324 122.221 122.820 -0.458 0.000 2.449 65 A HA 1.018 5.338 4.320 -0.000 0.000 0.302 65 A C 0.251 177.875 177.584 0.067 0.000 1.048 65 A CA 0.235 52.170 52.037 -0.170 0.000 0.708 65 A CB 1.264 20.221 19.000 -0.071 0.000 1.274 65 A HN 2.873 nan 8.150 nan 0.000 0.410 66 G N 0.525 109.480 108.800 0.258 0.000 2.270 66 G HA2 0.158 4.118 3.960 -0.000 0.000 0.268 66 G HA3 0.158 4.118 3.960 -0.000 0.000 0.268 66 G C -0.669 174.433 174.900 0.337 0.000 1.312 66 G CA -0.398 44.871 45.100 0.280 0.000 1.050 66 G HN 0.832 nan 8.290 nan 0.000 0.474 67 K N 0.362 120.857 120.400 0.158 0.000 2.383 67 K HA 0.381 4.701 4.320 -0.000 0.000 0.286 67 K C 1.239 177.661 176.600 -0.298 0.000 1.051 67 K CA -0.263 56.016 56.287 -0.013 0.000 0.974 67 K CB 0.254 32.698 32.500 -0.092 0.000 0.968 67 K HN 0.432 nan 8.250 nan 0.000 0.475 68 F N 5.338 124.954 119.950 -0.558 0.000 2.043 68 F HA -0.329 4.198 4.527 -0.000 0.000 0.297 68 F C 1.750 177.030 175.800 -0.868 0.000 1.121 68 F CA 2.635 59.953 58.000 -1.138 0.000 1.199 68 F CB -0.385 38.299 39.000 -0.526 0.000 0.968 68 F HN 0.843 nan 8.300 nan 0.000 0.478 69 N N -0.553 117.918 118.700 -0.382 0.000 2.192 69 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 69 N C 1.441 176.671 175.510 -0.466 0.000 1.013 69 N CA 1.787 54.620 53.050 -0.362 0.000 0.863 69 N CB -0.625 37.780 38.487 -0.135 0.000 0.990 69 N HN 0.552 nan 8.380 nan 0.000 0.430 70 E N -0.047 119.836 120.200 -0.529 0.000 2.076 70 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 70 E C 1.536 178.008 176.600 -0.212 0.000 0.979 70 E CA 1.125 57.167 56.400 -0.597 0.000 0.807 70 E CB -0.228 28.898 29.700 -0.958 0.000 0.761 70 E HN 0.690 nan 8.360 nan 0.000 0.454 71 F N 0.975 120.837 119.950 -0.146 0.000 2.558 71 F HA 0.143 4.669 4.527 -0.000 0.000 0.298 71 F C 1.543 177.305 175.800 -0.063 0.000 1.119 71 F CA 0.651 58.654 58.000 0.005 0.000 1.451 71 F CB -0.439 38.593 39.000 0.052 0.000 1.091 71 F HN -0.148 nan 8.300 nan 0.000 0.563 72 D N 0.507 120.680 120.400 -0.379 0.000 2.149 72 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 72 D C 2.064 178.255 176.300 -0.182 0.000 0.972 72 D CA 1.167 54.931 54.000 -0.393 0.000 0.835 72 D CB -0.345 39.873 40.800 -0.970 0.000 0.966 72 D HN 0.183 nan 8.370 nan 0.000 0.476 73 N N -0.168 118.451 118.700 -0.135 0.000 2.036 73 N HA -0.151 4.589 4.740 -0.000 0.000 0.195 73 N C 1.649 177.212 175.510 0.089 0.000 1.037 73 N CA 0.852 53.906 53.050 0.007 0.000 0.855 73 N CB -0.178 38.371 38.487 0.104 0.000 1.033 73 N HN 0.186 nan 8.380 nan 0.000 0.423 74 L N 1.711 123.046 121.223 0.187 0.000 2.131 74 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 74 L C 2.518 179.486 176.870 0.163 0.000 1.092 74 L CA 1.127 56.130 54.840 0.272 0.000 0.759 74 L CB -0.992 41.260 42.059 0.322 0.000 0.903 74 L HN 0.192 nan 8.230 nan 0.000 0.435 75 R N -0.417 120.000 120.500 -0.138 0.000 2.073 75 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 75 R C 2.411 178.562 176.300 -0.249 0.000 1.134 75 R CA 1.259 56.992 56.100 -0.613 0.000 0.952 75 R CB -0.026 29.826 30.300 -0.746 0.000 0.850 75 R HN 0.267 nan 8.270 nan 0.000 0.433 76 R N -0.649 119.775 120.500 -0.127 0.000 2.073 76 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 76 R C 2.397 178.691 176.300 -0.009 0.000 1.134 76 R CA 1.409 57.472 56.100 -0.062 0.000 0.952 76 R CB -0.610 29.666 30.300 -0.040 0.000 0.850 76 R HN 0.388 nan 8.270 nan 0.000 0.433 77 G N 0.147 108.967 108.800 0.033 0.000 2.450 77 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 77 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 77 G C 1.461 176.384 174.900 0.038 0.000 1.130 77 G CA 0.893 46.025 45.100 0.054 0.000 0.760 77 G HN 0.468 nan 8.290 nan 0.000 0.557 78 G N 0.898 109.719 108.800 0.034 0.000 2.402 78 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.216 78 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.216 78 G C 1.756 176.681 174.900 0.043 0.000 1.162 78 G CA 0.655 45.727 45.100 -0.046 0.000 0.777 78 G HN 0.431 nan 8.290 nan 0.000 0.539 79 I N 0.290 120.872 120.570 0.020 0.000 2.226 79 I HA -0.189 3.980 4.170 -0.000 0.000 0.245 79 I C 2.834 178.987 176.117 0.059 0.000 1.100 79 I CA 1.396 62.721 61.300 0.042 0.000 1.374 79 I CB -0.112 37.881 38.000 -0.011 0.000 1.057 79 I HN 0.202 nan 8.210 nan 0.000 0.413 80 Q N 1.046 120.873 119.800 0.045 0.000 2.061 80 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 80 Q C 2.092 178.115 176.000 0.039 0.000 0.984 80 Q CA 2.085 57.910 55.803 0.037 0.000 0.846 80 Q CB -0.595 28.165 28.738 0.036 0.000 0.902 80 Q HN 0.487 nan 8.270 nan 0.000 0.421 81 F N 0.200 120.106 119.950 -0.073 0.000 2.102 81 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 81 F C 1.940 177.677 175.800 -0.106 0.000 1.105 81 F CA 1.766 59.709 58.000 -0.095 0.000 1.239 81 F CB -0.689 38.217 39.000 -0.157 0.000 0.991 81 F HN 0.165 nan 8.300 nan 0.000 0.474 82 A N 0.105 122.934 122.820 0.016 0.000 1.877 82 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 82 A C 1.983 179.403 177.584 -0.274 0.000 1.186 82 A CA 2.013 53.926 52.037 -0.207 0.000 0.620 82 A CB -1.109 17.837 19.000 -0.089 0.000 0.822 82 A HN 0.458 nan 8.150 nan 0.000 0.443 83 D N -0.641 119.767 120.400 0.013 0.000 2.117 83 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 83 D C 2.011 178.332 176.300 0.034 0.000 0.987 83 D CA 1.824 55.905 54.000 0.136 0.000 0.829 83 D CB -0.634 40.238 40.800 0.119 0.000 0.961 83 D HN 0.401 nan 8.370 nan 0.000 0.460 84 T N 0.890 115.400 114.554 -0.073 0.000 2.777 84 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 84 T C 1.950 176.584 174.700 -0.109 0.000 1.040 84 T CA 0.687 62.740 62.100 -0.078 0.000 1.141 84 T CB 0.177 68.965 68.868 -0.134 0.000 0.868 84 T HN -0.003 nan 8.240 nan 0.000 0.444 85 R N 0.789 121.118 120.500 -0.284 0.000 2.073 85 R HA 0.025 4.364 4.340 -0.000 0.000 0.234 85 R C 2.806 179.092 176.300 -0.022 0.000 1.134 85 R CA 1.539 57.513 56.100 -0.210 0.000 0.952 85 R CB -1.315 28.711 30.300 -0.457 0.000 0.850 85 R HN 0.495 nan 8.270 nan 0.000 0.433 86 G N -0.678 108.075 108.800 -0.079 0.000 2.432 86 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 86 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 86 G C 1.425 176.407 174.900 0.137 0.000 1.135 86 G CA 0.540 45.684 45.100 0.074 0.000 0.767 86 G HN 0.357 nan 8.290 nan 0.000 0.550 87 Y N 1.740 122.043 120.300 0.005 0.000 2.220 87 Y HA 0.222 4.772 4.550 -0.000 0.000 0.291 87 Y C 2.805 178.645 175.900 -0.099 0.000 1.129 87 Y CA 0.935 59.021 58.100 -0.024 0.000 1.161 87 Y CB -0.249 38.191 38.460 -0.034 0.000 0.997 87 Y HN 0.215 nan 8.280 nan 0.000 0.522 88 A N -1.488 121.199 122.820 -0.222 0.000 2.066 88 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 88 A C 0.835 177.966 177.584 -0.755 0.000 1.157 88 A CA 1.319 53.051 52.037 -0.508 0.000 0.670 88 A CB -0.552 18.133 19.000 -0.526 0.000 0.804 88 A HN 0.566 nan 8.150 nan 0.000 0.453 89 Y N -1.811 118.406 120.300 -0.137 0.000 2.725 89 Y HA 0.497 5.047 4.550 -0.000 0.000 0.112 89 Y C 0.155 176.002 175.900 -0.089 0.000 0.888 89 Y CA -0.232 57.804 58.100 -0.106 0.000 1.840 89 Y CB 0.190 38.599 38.460 -0.085 0.000 1.177 89 Y HN 0.203 nan 8.280 nan 0.000 0.263 90 D N -1.588 118.906 120.400 0.156 0.000 2.602 90 D HA 0.348 4.988 4.640 -0.000 0.000 0.236 90 D C 0.280 176.661 176.300 0.135 0.000 1.209 90 D CA -0.508 53.548 54.000 0.094 0.000 0.831 90 D CB 1.500 42.338 40.800 0.064 0.000 1.478 90 D HN 0.138 nan 8.370 nan 0.000 0.438 91 R N 0.722 121.331 120.500 0.181 0.000 2.096 91 R HA -0.103 4.237 4.340 -0.000 0.000 0.240 91 R C 1.616 178.096 176.300 0.300 0.000 1.139 91 R CA 1.160 57.460 56.100 0.333 0.000 0.952 91 R CB -0.165 30.306 30.300 0.286 0.000 0.854 91 R HN 0.360 nan 8.270 nan 0.000 0.436 92 R N 0.567 121.165 120.500 0.164 0.000 2.377 92 R HA -0.075 4.265 4.340 -0.000 0.000 0.207 92 R C 0.868 177.218 176.300 0.083 0.000 1.075 92 R CA 0.693 56.847 56.100 0.090 0.000 1.035 92 R CB 0.038 30.295 30.300 -0.072 0.000 0.857 92 R HN 0.315 nan 8.270 nan 0.000 0.475 93 D N -0.353 120.088 120.400 0.069 0.000 2.354 93 D HA 0.001 4.641 4.640 -0.000 0.000 0.209 93 D C 0.053 176.344 176.300 -0.016 0.000 1.015 93 D CA 0.407 54.410 54.000 0.005 0.000 0.867 93 D CB 0.539 41.318 40.800 -0.035 0.000 0.933 93 D HN -0.058 nan 8.370 nan 0.000 0.520 94 V N 1.882 121.790 119.914 -0.010 0.000 2.530 94 V HA 0.223 4.343 4.120 -0.000 0.000 0.282 94 V C 0.727 176.845 176.094 0.040 0.000 1.048 94 V CA 0.098 62.338 62.300 -0.101 0.000 0.997 94 V CB 1.298 32.818 31.823 -0.504 0.000 0.987 94 V HN 0.167 nan 8.190 nan 0.000 0.477 95 T N 1.113 115.690 114.554 0.037 0.000 2.896 95 T HA 0.547 4.897 4.350 -0.000 0.000 0.297 95 T C 1.107 175.841 174.700 0.058 0.000 1.108 95 T CA -0.015 62.132 62.100 0.078 0.000 1.004 95 T CB 1.799 70.705 68.868 0.062 0.000 1.159 95 T HN 0.644 nan 8.240 nan 0.000 0.499 96 G N 0.444 109.302 108.800 0.096 0.000 2.422 96 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 96 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 96 G C 1.403 176.220 174.900 -0.139 0.000 1.146 96 G CA 0.844 45.999 45.100 0.091 0.000 0.769 96 G HN 0.891 nan 8.290 nan 0.000 0.547 97 R N 0.218 120.614 120.500 -0.174 0.000 2.081 97 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 97 R C 2.589 178.706 176.300 -0.305 0.000 1.131 97 R CA 1.762 57.616 56.100 -0.410 0.000 0.960 97 R CB -0.333 29.887 30.300 -0.132 0.000 0.856 97 R HN 0.463 nan 8.270 nan 0.000 0.436 98 Q N 0.048 119.756 119.800 -0.154 0.000 2.050 98 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 98 Q C 2.207 178.061 176.000 -0.244 0.000 0.980 98 Q CA 1.087 56.815 55.803 -0.125 0.000 0.840 98 Q CB -0.014 28.738 28.738 0.024 0.000 0.898 98 Q HN 0.289 nan 8.270 nan 0.000 0.424 99 L N 0.370 121.475 121.223 -0.197 0.000 2.046 99 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 99 L C 2.398 179.097 176.870 -0.285 0.000 1.077 99 L CA 1.851 56.509 54.840 -0.303 0.000 0.747 99 L CB -1.569 40.448 42.059 -0.070 0.000 0.896 99 L HN 0.221 nan 8.230 nan 0.000 0.432 100 A N -0.156 122.551 122.820 -0.188 0.000 1.902 100 A HA -0.250 4.069 4.320 -0.000 0.000 0.217 100 A C 2.175 179.673 177.584 -0.145 0.000 1.181 100 A CA 1.854 53.822 52.037 -0.116 0.000 0.623 100 A CB -0.676 18.065 19.000 -0.432 0.000 0.818 100 A HN 0.469 nan 8.150 nan 0.000 0.443 101 N N 0.340 118.893 118.700 -0.245 0.000 2.069 101 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 101 N C 1.711 177.086 175.510 -0.224 0.000 1.031 101 N CA 1.890 54.819 53.050 -0.202 0.000 0.852 101 N CB -0.343 38.026 38.487 -0.198 0.000 1.018 101 N HN 0.220 nan 8.380 nan 0.000 0.423 102 V N 0.502 120.184 119.914 -0.387 0.000 2.358 102 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 102 V C 1.890 177.796 176.094 -0.313 0.000 1.047 102 V CA 1.311 63.308 62.300 -0.505 0.000 1.035 102 V CB -0.790 30.385 31.823 -1.081 0.000 0.658 102 V HN 0.247 nan 8.190 nan 0.000 0.452 103 Y N 0.738 120.923 120.300 -0.192 0.000 2.200 103 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 103 Y C 2.534 178.383 175.900 -0.084 0.000 1.137 103 Y CA 0.877 58.920 58.100 -0.095 0.000 1.163 103 Y CB -1.168 37.275 38.460 -0.029 0.000 0.988 103 Y HN 0.185 nan 8.280 nan 0.000 0.518 104 A N -0.168 122.686 122.820 0.057 0.000 1.883 104 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 104 A C 2.260 179.830 177.584 -0.024 0.000 1.186 104 A CA 2.034 54.069 52.037 -0.004 0.000 0.624 104 A CB -0.907 18.069 19.000 -0.039 0.000 0.822 104 A HN 0.537 nan 8.150 nan 0.000 0.444 105 Q N -0.932 118.838 119.800 -0.050 0.000 2.124 105 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 105 Q C 1.966 177.945 176.000 -0.034 0.000 0.977 105 Q CA 2.014 57.786 55.803 -0.051 0.000 0.850 105 Q CB -0.226 28.465 28.738 -0.079 0.000 0.901 105 Q HN 0.636 nan 8.270 nan 0.000 0.429 106 T N 1.254 115.791 114.554 -0.029 0.000 2.770 106 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 106 T C 1.865 176.552 174.700 -0.022 0.000 1.039 106 T CA 0.959 63.047 62.100 -0.021 0.000 1.142 106 T CB -0.164 68.708 68.868 0.007 0.000 0.868 106 T HN 0.215 nan 8.240 nan 0.000 0.435 107 L N 0.823 122.055 121.223 0.014 0.000 2.046 107 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 107 L C 3.003 179.907 176.870 0.056 0.000 1.077 107 L CA 1.268 56.121 54.840 0.022 0.000 0.747 107 L CB -0.968 41.122 42.059 0.052 0.000 0.896 107 L HN 0.372 nan 8.230 nan 0.000 0.432 108 G N -0.756 108.059 108.800 0.025 0.000 2.476 108 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.218 108 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.218 108 G C 1.562 176.516 174.900 0.090 0.000 1.164 108 G CA 1.464 46.590 45.100 0.044 0.000 0.768 108 G HN 0.305 nan 8.290 nan 0.000 0.560 109 T N 1.174 115.750 114.554 0.037 0.000 2.777 109 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 109 T C 2.399 177.111 174.700 0.020 0.000 1.040 109 T CA 0.901 63.015 62.100 0.024 0.000 1.141 109 T CB -0.118 68.745 68.868 -0.007 0.000 0.868 109 T HN 0.256 nan 8.240 nan 0.000 0.444 110 I N 0.352 120.914 120.570 -0.013 0.000 2.142 110 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 110 I C 2.136 178.277 176.117 0.040 0.000 1.078 110 I CA 1.403 62.667 61.300 -0.060 0.000 1.343 110 I CB -0.421 37.425 38.000 -0.256 0.000 1.046 110 I HN 0.134 nan 8.210 nan 0.000 0.405 111 F N 1.511 121.460 119.950 -0.001 0.000 2.154 111 F HA -0.286 4.241 4.527 -0.000 0.000 0.301 111 F C 2.412 178.239 175.800 0.045 0.000 1.087 111 F CA 2.087 60.123 58.000 0.061 0.000 1.274 111 F CB -0.315 38.736 39.000 0.085 0.000 1.009 111 F HN -0.019 nan 8.300 nan 0.000 0.485 112 T N -0.958 113.662 114.554 0.110 0.000 3.010 112 T HA -0.013 4.336 4.350 -0.000 0.000 0.252 112 T C 1.562 176.249 174.700 -0.021 0.000 1.047 112 T CA 1.035 63.159 62.100 0.040 0.000 1.140 112 T CB 0.051 68.982 68.868 0.105 0.000 0.885 112 T HN 0.164 nan 8.240 nan 0.000 0.464 113 E N 1.049 121.242 120.200 -0.012 0.000 2.340 113 E HA 0.197 4.547 4.350 -0.000 0.000 0.198 113 E C 0.758 177.343 176.600 -0.025 0.000 0.961 113 E CA 0.229 56.618 56.400 -0.018 0.000 0.905 113 E CB 0.221 29.917 29.700 -0.007 0.000 0.884 113 E HN 0.561 nan 8.360 nan 0.000 0.491 114 Q N 0.000 119.783 119.800 -0.029 0.000 2.221 114 Q HA 0.480 4.820 4.340 -0.000 0.000 0.242 114 Q C 1.075 177.064 176.000 -0.019 0.000 0.940 114 Q CA 0.015 55.810 55.803 -0.012 0.000 0.896 114 Q CB 1.386 30.130 28.738 0.010 0.000 1.226 114 Q HN 0.022 nan 8.270 nan 0.000 0.463 115 A N 2.163 124.982 122.820 -0.001 0.000 1.903 115 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 115 A C 0.814 178.389 177.584 -0.015 0.000 1.191 115 A CA 1.703 53.735 52.037 -0.008 0.000 0.638 115 A CB -0.017 18.986 19.000 0.005 0.000 0.823 115 A HN 0.568 nan 8.150 nan 0.000 0.451 116 K N 0.089 120.499 120.400 0.018 0.000 2.426 116 K HA 0.392 4.712 4.320 -0.000 0.000 0.254 116 K C -2.993 173.653 176.600 0.077 0.000 0.936 116 K CA -2.513 53.787 56.287 0.021 0.000 0.801 116 K CB 1.958 34.477 32.500 0.032 0.000 1.139 116 K HN 0.074 nan 8.250 nan 0.000 0.424 117 P HA -0.046 nan 4.420 nan 0.000 0.271 117 P C -0.872 176.618 177.300 0.317 0.000 1.233 117 P CA -0.141 63.046 63.100 0.145 0.000 0.789 117 P CB 0.382 32.141 31.700 0.098 0.000 0.951 118 Y N 0.304 120.695 120.300 0.152 0.000 2.335 118 Y HA 0.094 4.644 4.550 -0.000 0.000 0.331 118 Y C 1.223 177.205 175.900 0.136 0.000 1.094 118 Y CA -0.238 57.938 58.100 0.128 0.000 1.253 118 Y CB 0.109 38.655 38.460 0.143 0.000 1.203 118 Y HN 0.364 nan 8.280 nan 0.000 0.508 119 E N 3.588 123.871 120.200 0.139 0.000 1.979 119 E HA 0.353 4.703 4.350 -0.000 0.000 0.285 119 E C -0.762 175.920 176.600 0.137 0.000 1.188 119 E CA -0.315 56.135 56.400 0.084 0.000 1.214 119 E CB 0.039 29.749 29.700 0.016 0.000 1.210 119 E HN 0.397 nan 8.360 nan 0.000 0.477 120 V N -1.379 118.665 119.914 0.217 0.000 3.188 120 V HA 0.587 4.707 4.120 -0.000 0.000 0.305 120 V C -1.046 175.154 176.094 0.177 0.000 1.232 120 V CA -1.059 61.370 62.300 0.215 0.000 1.043 120 V CB 2.462 34.453 31.823 0.279 0.000 1.068 120 V HN 0.311 nan 8.190 nan 0.000 0.439 121 E N 1.331 121.573 120.200 0.070 0.000 2.278 121 E HA 0.709 5.059 4.350 -0.000 0.000 0.272 121 E C -1.832 174.685 176.600 -0.137 0.000 0.890 121 E CA -0.710 55.695 56.400 0.008 0.000 0.770 121 E CB 2.114 31.829 29.700 0.025 0.000 1.212 121 E HN 0.838 nan 8.360 nan 0.000 0.415 122 L N 2.621 123.739 121.223 -0.176 0.000 2.333 122 L HA 0.689 5.029 4.340 -0.000 0.000 0.269 122 L C -0.650 176.071 176.870 -0.249 0.000 1.010 122 L CA -1.229 53.399 54.840 -0.353 0.000 0.818 122 L CB 1.967 43.755 42.059 -0.453 0.000 1.306 122 L HN 0.577 nan 8.230 nan 0.000 0.430 123 C N 2.547 121.660 119.300 -0.312 0.000 2.396 123 C HA 0.769 5.229 4.460 -0.000 0.000 0.321 123 C C -0.461 174.530 174.990 0.000 0.000 1.233 123 C CA -0.341 58.630 59.018 -0.078 0.000 1.440 123 C CB 1.012 28.766 27.740 0.023 0.000 2.110 123 C HN 0.565 nan 8.230 nan 0.000 0.473 124 V N 5.835 125.855 119.914 0.176 0.000 2.417 124 V HA 0.838 4.958 4.120 -0.000 0.000 0.291 124 V C 0.519 176.840 176.094 0.378 0.000 1.024 124 V CA 0.029 62.510 62.300 0.302 0.000 0.861 124 V CB 1.379 33.395 31.823 0.322 0.000 0.985 124 V HN 1.169 nan 8.190 nan 0.000 0.436 125 A N 4.166 127.234 122.820 0.414 0.000 2.413 125 A HA 0.937 5.257 4.320 -0.000 0.000 0.307 125 A C -0.721 177.047 177.584 0.306 0.000 1.087 125 A CA -0.633 51.606 52.037 0.336 0.000 0.750 125 A CB 1.858 21.031 19.000 0.289 0.000 1.296 125 A HN 0.841 nan 8.150 nan 0.000 0.423 126 E N 0.421 120.750 120.200 0.214 0.000 2.308 126 E HA 0.566 4.916 4.350 -0.000 0.000 0.275 126 E C -1.236 175.419 176.600 0.092 0.000 0.890 126 E CA -0.718 55.784 56.400 0.170 0.000 0.754 126 E CB 2.078 31.886 29.700 0.180 0.000 1.207 126 E HN 0.917 nan 8.360 nan 0.000 0.426 127 V N 0.583 120.532 119.914 0.058 0.000 3.096 127 V HA 0.937 5.057 4.120 -0.000 0.000 0.319 127 V C 0.339 176.414 176.094 -0.032 0.000 1.103 127 V CA -0.473 61.833 62.300 0.011 0.000 1.016 127 V CB 1.170 32.999 31.823 0.010 0.000 1.090 127 V HN 0.856 nan 8.190 nan 0.000 0.449 128 A N 0.605 123.410 122.820 -0.025 0.000 2.448 128 A HA 0.351 4.671 4.320 -0.000 0.000 0.239 128 A C 0.367 177.927 177.584 -0.040 0.000 1.080 128 A CA -0.175 51.853 52.037 -0.014 0.000 0.779 128 A CB -0.436 18.570 19.000 0.010 0.000 1.026 128 A HN 0.994 nan 8.150 nan 0.000 0.499 129 H N -0.605 118.510 119.070 0.075 0.000 2.615 129 H HA 0.086 4.642 4.556 -0.000 0.000 0.363 129 H C -0.309 175.086 175.328 0.112 0.000 1.148 129 H CA 0.436 56.549 56.048 0.108 0.000 1.401 129 H CB 0.383 30.204 29.762 0.099 0.000 1.461 129 H HN 0.659 nan 8.280 nan 0.000 0.588 130 Y N 0.712 121.103 120.300 0.151 0.000 2.987 130 Y HA -0.088 4.462 4.550 -0.000 0.000 0.339 130 Y C 1.491 177.437 175.900 0.077 0.000 1.272 130 Y CA 1.397 59.551 58.100 0.090 0.000 1.562 130 Y CB 0.006 38.514 38.460 0.080 0.000 1.253 130 Y HN 0.966 nan 8.280 nan 0.000 0.604 131 G N 3.717 112.037 108.800 -0.800 0.000 2.212 131 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 131 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 131 G C 0.154 174.933 174.900 -0.201 0.000 1.002 131 G CA 0.573 45.337 45.100 -0.559 0.000 0.729 131 G HN 0.802 nan 8.290 nan 0.000 0.517 132 E N -0.137 120.003 120.200 -0.099 0.000 2.243 132 E HA 0.710 5.060 4.350 -0.000 0.000 0.260 132 E C 0.096 176.678 176.600 -0.029 0.000 0.985 132 E CA -0.143 56.245 56.400 -0.020 0.000 0.858 132 E CB 1.144 30.884 29.700 0.067 0.000 1.210 132 E HN 0.328 nan 8.360 nan 0.000 0.411 133 T N 0.347 114.893 114.554 -0.012 0.000 2.840 133 T HA 0.594 4.943 4.350 -0.000 0.000 0.287 133 T C -0.708 173.991 174.700 -0.002 0.000 0.991 133 T CA -0.912 61.177 62.100 -0.018 0.000 0.964 133 T CB 1.255 70.108 68.868 -0.024 0.000 0.954 133 T HN 0.453 nan 8.240 nan 0.000 0.438 134 K N 1.908 122.305 120.400 -0.005 0.000 2.589 134 K HA 0.342 4.662 4.320 -0.000 0.000 0.265 134 K C -1.099 175.494 176.600 -0.011 0.000 0.935 134 K CA -0.783 55.505 56.287 0.002 0.000 0.850 134 K CB 2.379 34.894 32.500 0.024 0.000 1.372 134 K HN 0.755 nan 8.250 nan 0.000 0.420 135 R N 3.786 124.277 120.500 -0.015 0.000 2.491 135 R HA 0.236 4.576 4.340 -0.000 0.000 0.283 135 R C -2.197 174.084 176.300 -0.031 0.000 1.072 135 R CA -0.958 55.127 56.100 -0.025 0.000 1.048 135 R CB 0.399 30.679 30.300 -0.033 0.000 0.983 135 R HN 0.324 nan 8.270 nan 0.000 0.450 136 P HA -0.063 nan 4.420 nan 0.000 0.269 136 P C -1.156 176.107 177.300 -0.062 0.000 1.211 136 P CA 0.454 63.533 63.100 -0.035 0.000 0.781 136 P CB 0.516 32.192 31.700 -0.040 0.000 0.877 137 E N 0.865 121.035 120.200 -0.049 0.000 2.222 137 E HA 0.562 4.912 4.350 -0.000 0.000 0.267 137 E C -0.929 175.572 176.600 -0.165 0.000 0.884 137 E CA -0.616 55.697 56.400 -0.145 0.000 0.764 137 E CB 1.352 31.028 29.700 -0.040 0.000 1.169 137 E HN 0.268 nan 8.360 nan 0.000 0.413 138 L N 2.866 123.865 121.223 -0.374 0.000 2.408 138 L HA 0.550 4.890 4.340 -0.000 0.000 0.268 138 L C -1.365 175.235 176.870 -0.450 0.000 0.986 138 L CA -0.885 53.809 54.840 -0.244 0.000 0.820 138 L CB 1.127 43.078 42.059 -0.181 0.000 1.303 138 L HN 0.537 nan 8.230 nan 0.000 0.411 139 Y N 1.204 121.506 120.300 0.003 0.000 2.477 139 Y HA 0.614 5.164 4.550 -0.000 0.000 0.347 139 Y C -0.292 175.598 175.900 -0.017 0.000 0.981 139 Y CA -0.757 57.338 58.100 -0.009 0.000 1.033 139 Y CB 2.349 40.820 38.460 0.018 0.000 1.245 139 Y HN 0.462 nan 8.280 nan 0.000 0.455 140 R N 2.776 123.339 120.500 0.106 0.000 2.494 140 R HA 0.781 5.121 4.340 -0.000 0.000 0.305 140 R C -2.097 174.218 176.300 0.024 0.000 0.959 140 R CA -0.633 55.486 56.100 0.031 0.000 0.864 140 R CB 0.845 31.138 30.300 -0.012 0.000 1.159 140 R HN 0.702 nan 8.270 nan 0.000 0.446 141 I N 3.519 124.082 120.570 -0.012 0.000 2.406 141 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 141 I C 0.465 176.548 176.117 -0.057 0.000 0.999 141 I CA -0.384 60.900 61.300 -0.027 0.000 1.124 141 I CB 2.101 40.099 38.000 -0.002 0.000 1.289 141 I HN 0.742 nan 8.210 nan 0.000 0.441 142 T N 1.513 116.004 114.554 -0.104 0.000 2.862 142 T HA 0.271 4.621 4.350 -0.000 0.000 0.276 142 T C 1.265 175.876 174.700 -0.148 0.000 0.974 142 T CA -0.235 61.769 62.100 -0.159 0.000 0.966 142 T CB 0.484 69.149 68.868 -0.338 0.000 1.072 142 T HN 0.584 nan 8.240 nan 0.000 0.538 143 Y N 0.391 120.678 120.300 -0.021 0.000 2.274 143 Y HA -0.036 4.514 4.550 -0.000 0.000 0.290 143 Y C 1.891 177.755 175.900 -0.060 0.000 1.145 143 Y CA 1.319 59.447 58.100 0.047 0.000 1.203 143 Y CB -0.920 37.621 38.460 0.135 0.000 0.984 143 Y HN 0.672 nan 8.280 nan 0.000 0.533 144 D N -0.302 119.640 120.400 -0.763 0.000 2.340 144 D HA 0.103 4.743 4.640 -0.000 0.000 0.220 144 D C 1.713 177.767 176.300 -0.411 0.000 1.039 144 D CA 0.747 54.199 54.000 -0.913 0.000 0.866 144 D CB -0.009 40.016 40.800 -1.291 0.000 0.913 144 D HN 0.601 nan 8.370 nan 0.000 0.523 145 G N 0.159 108.804 108.800 -0.258 0.000 2.176 145 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 145 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 145 G C 0.282 175.096 174.900 -0.144 0.000 0.979 145 G CA 0.189 45.207 45.100 -0.138 0.000 0.641 145 G HN 0.403 nan 8.290 nan 0.000 0.530 146 S N -0.004 115.568 115.700 -0.213 0.000 2.560 146 S HA 0.538 5.008 4.470 -0.000 0.000 0.284 146 S C 0.291 174.828 174.600 -0.104 0.000 1.327 146 S CA 0.509 58.611 58.200 -0.164 0.000 1.055 146 S CB 1.461 64.536 63.200 -0.208 0.000 0.868 146 S HN 0.855 nan 8.310 nan 0.000 0.506 147 I N 1.482 122.016 120.570 -0.060 0.000 2.608 147 I HA 0.765 4.935 4.170 -0.000 0.000 0.295 147 I C -0.935 175.188 176.117 0.010 0.000 1.049 147 I CA -0.747 60.547 61.300 -0.009 0.000 1.063 147 I CB 1.605 39.609 38.000 0.006 0.000 1.248 147 I HN 0.674 nan 8.210 nan 0.000 0.424 148 A N 4.943 127.787 122.820 0.039 0.000 2.486 148 A HA 0.457 4.777 4.320 -0.000 0.000 0.300 148 A C -1.635 175.953 177.584 0.007 0.000 1.048 148 A CA -0.572 51.469 52.037 0.008 0.000 0.696 148 A CB 1.482 20.458 19.000 -0.040 0.000 1.278 148 A HN 0.685 nan 8.150 nan 0.000 0.405 149 D N 1.941 122.309 120.400 -0.053 0.000 2.380 149 D HA 0.296 4.936 4.640 -0.000 0.000 0.230 149 D C -0.573 175.574 176.300 -0.255 0.000 1.154 149 D CA 0.162 54.037 54.000 -0.208 0.000 0.859 149 D CB 0.726 41.438 40.800 -0.147 0.000 1.045 149 D HN 0.362 nan 8.370 nan 0.000 0.495 150 E N 4.134 124.147 120.200 -0.313 0.000 2.197 150 E HA 0.221 4.571 4.350 -0.000 0.000 0.281 150 E C -1.541 174.824 176.600 -0.391 0.000 0.995 150 E CA -1.838 54.367 56.400 -0.327 0.000 0.808 150 E CB 1.877 31.399 29.700 -0.296 0.000 1.093 150 E HN 0.347 nan 8.360 nan 0.000 0.394 151 P HA 0.031 nan 4.420 nan 0.000 0.234 151 P C 0.464 177.352 177.300 -0.687 0.000 1.175 151 P CA 0.909 63.664 63.100 -0.576 0.000 0.801 151 P CB 0.786 32.083 31.700 -0.671 0.000 0.891 152 H N -1.089 117.728 119.070 -0.421 0.000 2.545 152 H HA 0.280 4.835 4.556 -0.000 0.000 0.251 152 H C 0.697 175.736 175.328 -0.483 0.000 0.934 152 H CA 0.480 56.224 56.048 -0.508 0.000 1.116 152 H CB 0.552 29.821 29.762 -0.821 0.000 1.439 152 H HN 0.151 nan 8.280 nan 0.000 0.445 153 F N -1.036 118.750 119.950 -0.274 0.000 2.741 153 F HA 0.630 5.157 4.527 -0.000 0.000 0.311 153 F C -1.695 174.013 175.800 -0.154 0.000 1.149 153 F CA -1.384 56.478 58.000 -0.230 0.000 0.930 153 F CB 1.105 39.930 39.000 -0.291 0.000 1.312 153 F HN -0.295 nan 8.300 nan 0.000 0.450 154 V N 1.627 121.655 119.914 0.190 0.000 2.841 154 V HA 0.794 4.914 4.120 -0.000 0.000 0.310 154 V C -1.172 175.011 176.094 0.147 0.000 1.090 154 V CA -0.853 61.516 62.300 0.114 0.000 0.930 154 V CB 2.053 33.891 31.823 0.025 0.000 1.014 154 V HN 0.828 nan 8.190 nan 0.000 0.425 155 V N 5.177 125.163 119.914 0.119 0.000 2.638 155 V HA 0.674 4.794 4.120 -0.000 0.000 0.306 155 V C -0.455 175.662 176.094 0.039 0.000 1.052 155 V CA -0.372 61.971 62.300 0.071 0.000 0.885 155 V CB 1.838 33.703 31.823 0.070 0.000 0.999 155 V HN 0.913 nan 8.190 nan 0.000 0.424 156 M N 2.700 122.310 119.600 0.017 0.000 2.531 156 M HA 0.842 5.321 4.480 -0.000 0.000 0.286 156 M C 0.081 176.383 176.300 0.003 0.000 1.232 156 M CA -0.464 54.838 55.300 0.004 0.000 0.877 156 M CB 2.464 35.046 32.600 -0.031 0.000 1.726 156 M HN 0.958 nan 8.290 nan 0.000 0.463 157 G N 0.591 109.400 108.800 0.016 0.000 2.777 157 G HA2 0.367 4.327 3.960 -0.000 0.000 0.686 157 G HA3 0.367 4.327 3.960 -0.000 0.000 0.686 157 G C 0.104 175.020 174.900 0.027 0.000 1.177 157 G CA -0.103 45.012 45.100 0.024 0.000 0.775 157 G HN 1.745 nan 8.290 nan 0.000 0.613 158 G N 0.412 109.231 108.800 0.031 0.000 2.582 158 G HA2 0.240 4.200 3.960 -0.000 0.000 0.288 158 G HA3 0.240 4.200 3.960 -0.000 0.000 0.288 158 G C 0.781 175.696 174.900 0.024 0.000 1.247 158 G CA 1.421 46.537 45.100 0.026 0.000 0.972 158 G HN 2.807 nan 8.290 nan 0.000 0.557 159 T N -1.969 112.596 114.554 0.018 0.000 2.762 159 T HA 0.563 4.913 4.350 -0.000 0.000 0.303 159 T C 1.467 176.177 174.700 0.015 0.000 0.977 159 T CA 0.756 62.866 62.100 0.017 0.000 0.961 159 T CB 1.070 69.946 68.868 0.013 0.000 0.944 159 T HN 1.480 nan 8.240 nan 0.000 0.481 160 T N 0.458 115.025 114.554 0.021 0.000 2.937 160 T HA -0.052 4.298 4.350 -0.000 0.000 0.260 160 T C 1.642 176.354 174.700 0.019 0.000 1.051 160 T CA 0.207 62.319 62.100 0.021 0.000 1.141 160 T CB -0.209 68.679 68.868 0.033 0.000 0.879 160 T HN 0.486 nan 8.240 nan 0.000 0.459 161 E N 2.423 122.636 120.200 0.022 0.000 2.095 161 E HA -0.152 4.198 4.350 -0.000 0.000 0.212 161 E C -0.126 176.480 176.600 0.010 0.000 1.044 161 E CA 1.999 58.411 56.400 0.020 0.000 0.857 161 E CB -2.025 27.686 29.700 0.018 0.000 0.764 161 E HN 0.433 nan 8.360 nan 0.000 0.462 162 P HA -0.119 nan 4.420 nan 0.000 0.214 162 P C 1.811 179.097 177.300 -0.023 0.000 1.163 162 P CA 1.227 64.322 63.100 -0.007 0.000 0.883 162 P CB -0.164 31.532 31.700 -0.006 0.000 0.788 163 I N -1.019 119.535 120.570 -0.027 0.000 2.226 163 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 163 I C 2.341 178.402 176.117 -0.092 0.000 1.100 163 I CA 1.393 62.660 61.300 -0.056 0.000 1.374 163 I CB -1.070 36.905 38.000 -0.043 0.000 1.057 163 I HN -0.089 nan 8.210 nan 0.000 0.413 164 A N 1.818 124.614 122.820 -0.040 0.000 1.851 164 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 164 A C 2.148 179.710 177.584 -0.037 0.000 1.195 164 A CA 2.166 54.199 52.037 -0.007 0.000 0.622 164 A CB -0.859 18.189 19.000 0.080 0.000 0.831 164 A HN 0.432 nan 8.150 nan 0.000 0.444 165 N N 0.472 119.169 118.700 -0.005 0.000 2.069 165 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 165 N C 1.928 177.414 175.510 -0.040 0.000 1.031 165 N CA 1.666 54.716 53.050 0.001 0.000 0.852 165 N CB -0.708 37.783 38.487 0.007 0.000 1.018 165 N HN 0.492 nan 8.380 nan 0.000 0.423 166 A N 1.276 124.057 122.820 -0.064 0.000 1.986 166 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 166 A C 2.387 179.897 177.584 -0.124 0.000 1.171 166 A CA 1.135 53.125 52.037 -0.077 0.000 0.640 166 A CB -0.642 18.312 19.000 -0.076 0.000 0.811 166 A HN 0.232 nan 8.150 nan 0.000 0.451 167 L N -1.426 119.653 121.223 -0.240 0.000 2.162 167 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 167 L C 2.473 179.193 176.870 -0.249 0.000 1.086 167 L CA 1.301 55.895 54.840 -0.411 0.000 0.778 167 L CB -0.270 41.176 42.059 -1.022 0.000 0.928 167 L HN 0.400 nan 8.230 nan 0.000 0.446 168 K N 0.034 120.369 120.400 -0.108 0.000 2.360 168 K HA -0.172 4.148 4.320 -0.000 0.000 0.201 168 K C 1.563 178.226 176.600 0.105 0.000 1.046 168 K CA 1.100 57.482 56.287 0.159 0.000 0.940 168 K CB 0.279 32.887 32.500 0.179 0.000 0.748 168 K HN 0.363 nan 8.250 nan 0.000 0.465 169 E N -0.515 119.704 120.200 0.030 0.000 2.152 169 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 169 E C 1.944 178.552 176.600 0.013 0.000 0.934 169 E CA 1.045 57.459 56.400 0.022 0.000 0.869 169 E CB -0.025 29.675 29.700 0.001 0.000 0.842 169 E HN 0.314 nan 8.360 nan 0.000 0.472 170 S N 0.526 116.221 115.700 -0.007 0.000 2.489 170 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 170 S C 0.924 175.525 174.600 0.001 0.000 0.995 170 S CA -0.257 57.933 58.200 -0.016 0.000 0.934 170 S CB -0.719 62.459 63.200 -0.035 0.000 0.771 170 S HN 0.222 nan 8.310 nan 0.000 0.522 171 Y N 3.571 123.821 120.300 -0.083 0.000 2.815 171 Y HA 0.290 4.840 4.550 -0.000 0.000 0.346 171 Y C 0.240 176.119 175.900 -0.035 0.000 1.267 171 Y CA -0.779 57.291 58.100 -0.049 0.000 1.604 171 Y CB -0.545 37.935 38.460 0.033 0.000 1.218 171 Y HN 0.322 nan 8.280 nan 0.000 0.527 172 A N 7.068 129.535 122.820 -0.588 0.000 2.322 172 A HA 0.286 4.606 4.320 -0.000 0.000 0.327 172 A C -0.055 177.103 177.584 -0.711 0.000 1.394 172 A CA -0.809 50.912 52.037 -0.527 0.000 0.921 172 A CB -0.038 18.819 19.000 -0.238 0.000 1.153 172 A HN 0.830 nan 8.150 nan 0.000 0.523 173 E N 2.282 122.015 120.200 -0.778 0.000 2.452 173 E HA 0.029 4.379 4.350 -0.000 0.000 0.261 173 E C -0.042 176.451 176.600 -0.178 0.000 0.987 173 E CA 0.428 56.557 56.400 -0.451 0.000 0.926 173 E CB 0.033 29.613 29.700 -0.201 0.000 0.934 173 E HN 0.716 nan 8.360 nan 0.000 0.452 174 N N 0.885 119.555 118.700 -0.050 0.000 2.741 174 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 174 N C -0.960 174.552 175.510 0.004 0.000 1.115 174 N CA 0.615 53.660 53.050 -0.009 0.000 0.724 174 N CB -1.291 37.183 38.487 -0.022 0.000 1.090 174 N HN 0.551 nan 8.380 nan 0.000 0.558 175 A N 0.174 122.995 122.820 0.001 0.000 2.466 175 A HA 0.519 4.838 4.320 -0.000 0.000 0.238 175 A C 1.088 178.741 177.584 0.115 0.000 1.074 175 A CA 0.322 52.365 52.037 0.011 0.000 0.774 175 A CB 0.280 19.263 19.000 -0.027 0.000 1.015 175 A HN 0.580 nan 8.150 nan 0.000 0.498 176 S N 0.928 116.673 115.700 0.074 0.000 2.626 176 S HA 0.221 4.691 4.470 -0.000 0.000 0.257 176 S C 1.144 175.788 174.600 0.074 0.000 1.288 176 S CA 0.177 58.448 58.200 0.118 0.000 0.980 176 S CB 0.225 63.456 63.200 0.052 0.000 0.975 176 S HN 1.193 nan 8.310 nan 0.000 0.577 177 L N 1.117 122.362 121.223 0.036 0.000 1.994 177 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 177 L C 2.566 179.308 176.870 -0.213 0.000 1.071 177 L CA 2.508 57.178 54.840 -0.284 0.000 0.745 177 L CB -1.792 40.176 42.059 -0.152 0.000 0.892 177 L HN 0.957 nan 8.230 nan 0.000 0.431 178 T N -0.465 114.031 114.554 -0.097 0.000 2.684 178 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 178 T C 1.576 176.231 174.700 -0.075 0.000 1.036 178 T CA 1.588 63.642 62.100 -0.077 0.000 1.148 178 T CB -0.438 68.405 68.868 -0.042 0.000 0.863 178 T HN 0.431 nan 8.240 nan 0.000 0.436 179 D N 1.234 121.599 120.400 -0.059 0.000 2.117 179 D HA -0.040 4.600 4.640 -0.000 0.000 0.197 179 D C 2.427 178.688 176.300 -0.065 0.000 0.987 179 D CA 1.287 55.255 54.000 -0.052 0.000 0.829 179 D CB -0.291 40.485 40.800 -0.039 0.000 0.961 179 D HN 0.413 nan 8.370 nan 0.000 0.460 180 A N 1.066 123.832 122.820 -0.090 0.000 1.877 180 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 180 A C 2.171 179.689 177.584 -0.110 0.000 1.186 180 A CA 0.930 52.910 52.037 -0.095 0.000 0.620 180 A CB -0.720 18.175 19.000 -0.175 0.000 0.822 180 A HN 0.213 nan 8.150 nan 0.000 0.443 181 L N -0.403 120.731 121.223 -0.148 0.000 1.989 181 L HA -0.168 4.171 4.340 -0.000 0.000 0.211 181 L C 2.387 179.214 176.870 -0.073 0.000 1.071 181 L CA 2.247 57.018 54.840 -0.114 0.000 0.749 181 L CB -0.789 41.202 42.059 -0.113 0.000 0.890 181 L HN 0.277 nan 8.230 nan 0.000 0.431 182 R N -0.065 120.396 120.500 -0.064 0.000 2.097 182 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 182 R C 2.262 178.534 176.300 -0.047 0.000 1.135 182 R CA 2.246 58.317 56.100 -0.048 0.000 0.934 182 R CB -1.016 29.258 30.300 -0.043 0.000 0.846 182 R HN 0.469 nan 8.270 nan 0.000 0.431 183 I N 0.015 120.557 120.570 -0.047 0.000 2.185 183 I HA -0.378 3.792 4.170 -0.000 0.000 0.246 183 I C 2.265 178.349 176.117 -0.055 0.000 1.088 183 I CA 1.699 62.972 61.300 -0.045 0.000 1.347 183 I CB -0.462 37.520 38.000 -0.029 0.000 1.041 183 I HN 0.264 nan 8.210 nan 0.000 0.415 184 A N 0.131 122.919 122.820 -0.053 0.000 1.840 184 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 184 A C 2.435 179.990 177.584 -0.050 0.000 1.198 184 A CA 1.572 53.574 52.037 -0.058 0.000 0.608 184 A CB -0.987 17.984 19.000 -0.049 0.000 0.839 184 A HN 0.197 nan 8.150 nan 0.000 0.443 185 V N -0.029 119.861 119.914 -0.041 0.000 2.295 185 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 185 V C 3.087 179.162 176.094 -0.031 0.000 1.049 185 V CA 1.954 64.235 62.300 -0.031 0.000 1.024 185 V CB -1.113 30.694 31.823 -0.027 0.000 0.648 185 V HN 0.617 nan 8.190 nan 0.000 0.447 186 A N -0.186 122.613 122.820 -0.035 0.000 1.940 186 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 186 A C 2.337 179.899 177.584 -0.038 0.000 1.176 186 A CA 2.314 54.331 52.037 -0.033 0.000 0.631 186 A CB -0.698 18.281 19.000 -0.034 0.000 0.814 186 A HN 0.609 nan 8.150 nan 0.000 0.446 187 A N -1.292 121.498 122.820 -0.050 0.000 2.016 187 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 187 A C 1.896 179.448 177.584 -0.053 0.000 1.162 187 A CA 1.252 53.251 52.037 -0.063 0.000 0.662 187 A CB -0.403 18.537 19.000 -0.099 0.000 0.812 187 A HN 0.442 nan 8.150 nan 0.000 0.450 188 L N -0.183 121.014 121.223 -0.043 0.000 2.353 188 L HA -0.070 4.270 4.340 -0.000 0.000 0.220 188 L C 2.303 179.161 176.870 -0.021 0.000 1.133 188 L CA 1.486 56.309 54.840 -0.029 0.000 0.798 188 L CB -0.552 41.496 42.059 -0.019 0.000 0.922 188 L HN 0.364 nan 8.230 nan 0.000 0.445 189 R N -1.023 119.463 120.500 -0.022 0.000 2.075 189 R HA 0.259 4.599 4.340 -0.000 0.000 0.220 189 R C 1.363 177.652 176.300 -0.017 0.000 1.118 189 R CA 0.528 56.618 56.100 -0.017 0.000 0.986 189 R CB -0.549 29.741 30.300 -0.016 0.000 0.884 189 R HN 0.312 nan 8.270 nan 0.000 0.439 204 G N 1.118 109.918 108.800 -0.001 0.000 2.572 204 G HA2 0.434 4.394 3.960 -0.000 0.000 0.261 204 G HA3 0.434 4.394 3.960 -0.000 0.000 0.261 204 G C 1.312 176.213 174.900 0.002 0.000 1.197 204 G CA 0.127 45.227 45.100 -0.000 0.000 0.870 204 G HN 0.639 nan 8.290 nan 0.000 0.548 205 V N -0.766 119.149 119.914 0.002 0.000 2.407 205 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 205 V C 2.807 178.907 176.094 0.009 0.000 1.055 205 V CA 2.401 64.704 62.300 0.005 0.000 1.049 205 V CB -1.161 30.664 31.823 0.004 0.000 0.662 205 V HN 0.837 nan 8.190 nan 0.000 0.455 206 A N 0.001 122.825 122.820 0.007 0.000 1.972 206 A HA -0.156 4.163 4.320 -0.000 0.000 0.219 206 A C 2.443 180.033 177.584 0.010 0.000 1.169 206 A CA 2.189 54.231 52.037 0.008 0.000 0.635 206 A CB -0.808 18.195 19.000 0.005 0.000 0.810 206 A HN 0.664 nan 8.150 nan 0.000 0.446 207 S N -1.503 114.203 115.700 0.010 0.000 2.575 207 S HA 0.412 4.882 4.470 -0.000 0.000 0.215 207 S C 0.227 174.838 174.600 0.017 0.000 0.966 207 S CA -0.292 57.915 58.200 0.012 0.000 0.911 207 S CB -0.449 62.755 63.200 0.008 0.000 0.780 207 S HN 0.350 nan 8.310 nan 0.000 0.514 208 L N 1.207 122.441 121.223 0.019 0.000 2.354 208 L HA 0.605 4.945 4.340 -0.000 0.000 0.264 208 L C -0.486 176.405 176.870 0.036 0.000 1.008 208 L CA -0.644 54.211 54.840 0.026 0.000 0.819 208 L CB 2.129 44.199 42.059 0.017 0.000 1.339 208 L HN 0.058 nan 8.230 nan 0.000 0.420 209 E N 1.746 121.975 120.200 0.049 0.000 2.155 209 E HA 0.601 4.951 4.350 -0.000 0.000 0.264 209 E C -1.825 174.817 176.600 0.070 0.000 0.886 209 E CA -0.508 55.932 56.400 0.065 0.000 0.752 209 E CB 1.930 31.681 29.700 0.086 0.000 1.133 209 E HN 0.327 nan 8.360 nan 0.000 0.414 210 V N 2.313 122.261 119.914 0.057 0.000 2.823 210 V HA 0.935 5.055 4.120 -0.000 0.000 0.312 210 V C -0.539 175.571 176.094 0.027 0.000 1.072 210 V CA -0.550 61.781 62.300 0.051 0.000 0.937 210 V CB 1.633 33.465 31.823 0.015 0.000 1.013 210 V HN 0.836 nan 8.190 nan 0.000 0.430 211 A N 2.676 125.520 122.820 0.040 0.000 2.597 211 A HA 0.904 5.223 4.320 -0.000 0.000 0.292 211 A C -1.198 176.395 177.584 0.015 0.000 1.057 211 A CA -0.245 51.732 52.037 -0.101 0.000 0.674 211 A CB 1.891 20.700 19.000 -0.318 0.000 1.278 211 A HN 1.777 nan 8.150 nan 0.000 0.416 212 V N -1.263 118.591 119.914 -0.100 0.000 3.001 212 V HA 0.808 4.928 4.120 -0.000 0.000 0.314 212 V C -0.665 175.477 176.094 0.081 0.000 1.099 212 V CA -0.916 61.427 62.300 0.073 0.000 0.989 212 V CB 1.845 33.743 31.823 0.126 0.000 1.040 212 V HN 0.829 nan 8.190 nan 0.000 0.434 213 L N 2.515 123.863 121.223 0.207 0.000 2.287 213 L HA 0.434 4.773 4.340 -0.000 0.000 0.280 213 L C -0.393 176.557 176.870 0.134 0.000 1.055 213 L CA -0.167 54.808 54.840 0.225 0.000 0.863 213 L CB 0.805 43.026 42.059 0.270 0.000 1.245 213 L HN 0.801 nan 8.230 nan 0.000 0.432 214 D N 2.929 123.397 120.400 0.113 0.000 2.402 214 D HA 0.162 4.802 4.640 -0.000 0.000 0.235 214 D C 1.075 177.419 176.300 0.072 0.000 1.226 214 D CA -0.107 53.945 54.000 0.088 0.000 0.918 214 D CB 1.692 42.547 40.800 0.090 0.000 1.043 214 D HN 0.543 nan 8.370 nan 0.000 0.506 215 A N 4.142 126.977 122.820 0.025 0.000 2.186 215 A HA -0.223 4.096 4.320 -0.000 0.000 0.219 215 A C 1.836 179.481 177.584 0.102 0.000 1.159 215 A CA 1.065 53.123 52.037 0.036 0.000 0.680 215 A CB -0.394 18.587 19.000 -0.032 0.000 0.787 215 A HN 0.578 nan 8.150 nan 0.000 0.467 216 N N -0.648 118.122 118.700 0.117 0.000 2.336 216 N HA 0.006 4.746 4.740 -0.000 0.000 0.189 216 N C 0.230 175.896 175.510 0.259 0.000 1.113 216 N CA -0.065 53.112 53.050 0.210 0.000 0.858 216 N CB 0.115 38.685 38.487 0.138 0.000 0.970 216 N HN 0.161 nan 8.380 nan 0.000 0.471 217 R N 1.074 121.670 120.500 0.160 0.000 2.438 217 R HA 0.143 4.483 4.340 -0.000 0.000 0.287 217 R C -1.495 174.819 176.300 0.023 0.000 1.077 217 R CA -1.616 54.524 56.100 0.067 0.000 1.034 217 R CB 0.166 30.504 30.300 0.063 0.000 0.993 217 R HN 0.193 nan 8.270 nan 0.000 0.459 218 P HA -0.173 nan 4.420 nan 0.000 0.215 218 P C 0.798 178.062 177.300 -0.060 0.000 1.157 218 P CA 1.602 64.468 63.100 -0.389 0.000 0.874 218 P CB 0.507 31.958 31.700 -0.415 0.000 0.790 219 R N -1.580 118.911 120.500 -0.015 0.000 2.789 219 R HA 0.201 4.541 4.340 -0.000 0.000 0.166 219 R C 0.643 176.971 176.300 0.046 0.000 0.957 219 R CA -0.142 55.983 56.100 0.041 0.000 1.084 219 R CB 0.611 30.919 30.300 0.013 0.000 1.312 219 R HN -0.103 nan 8.270 nan 0.000 0.546 220 R N 1.040 121.559 120.500 0.030 0.000 2.220 220 R HA 0.273 4.613 4.340 -0.000 0.000 0.340 220 R C 0.358 176.719 176.300 0.101 0.000 1.076 220 R CA 0.199 56.333 56.100 0.057 0.000 0.920 220 R CB 1.538 31.867 30.300 0.048 0.000 1.062 220 R HN 0.348 nan 8.270 nan 0.000 0.469 221 A N 4.471 127.371 122.820 0.132 0.000 2.016 221 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 221 A C 0.578 178.281 177.584 0.198 0.000 1.162 221 A CA 0.311 52.438 52.037 0.150 0.000 0.662 221 A CB -0.052 19.035 19.000 0.146 0.000 0.812 221 A HN 0.633 nan 8.150 nan 0.000 0.450 222 F N 0.957 120.969 119.950 0.104 0.000 2.578 222 F HA 0.389 4.916 4.527 -0.000 0.000 0.376 222 F C 0.677 176.538 175.800 0.102 0.000 1.085 222 F CA 0.348 58.422 58.000 0.124 0.000 1.260 222 F CB 0.265 39.330 39.000 0.107 0.000 1.095 222 F HN 0.182 nan 8.300 nan 0.000 0.573 223 R N 5.944 126.172 120.500 -0.453 0.000 2.510 223 R HA 0.354 4.694 4.340 -0.000 0.000 0.287 223 R C -1.135 174.925 176.300 -0.399 0.000 1.084 223 R CA -0.791 55.156 56.100 -0.256 0.000 0.934 223 R CB 1.101 31.351 30.300 -0.083 0.000 1.201 223 R HN 0.729 nan 8.270 nan 0.000 0.431 224 R N 4.041 124.405 120.500 -0.227 0.000 2.357 224 R HA 0.398 4.738 4.340 -0.000 0.000 0.296 224 R C -0.270 175.992 176.300 -0.063 0.000 1.052 224 R CA -0.235 55.782 56.100 -0.137 0.000 0.988 224 R CB 0.982 31.287 30.300 0.007 0.000 1.025 224 R HN 0.464 nan 8.270 nan 0.000 0.469 225 I N 2.963 123.504 120.570 -0.048 0.000 2.390 225 I HA 0.225 4.395 4.170 -0.000 0.000 0.283 225 I C 0.181 176.294 176.117 -0.006 0.000 1.016 225 I CA -0.285 60.999 61.300 -0.025 0.000 1.151 225 I CB 1.569 39.549 38.000 -0.033 0.000 1.293 225 I HN 0.722 nan 8.210 nan 0.000 0.458 226 T N 1.403 115.959 114.554 0.002 0.000 2.804 226 T HA 0.816 5.166 4.350 -0.000 0.000 0.290 226 T C 0.531 175.236 174.700 0.008 0.000 1.099 226 T CA -0.113 61.992 62.100 0.010 0.000 1.011 226 T CB 1.588 70.468 68.868 0.020 0.000 1.291 226 T HN 0.871 nan 8.240 nan 0.000 0.523 227 G N 1.535 110.340 108.800 0.009 0.000 2.614 227 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.303 227 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.303 227 G C 1.273 176.176 174.900 0.004 0.000 1.270 227 G CA 2.118 47.222 45.100 0.007 0.000 0.988 227 G HN 2.035 nan 8.290 nan 0.000 0.551 228 S N 0.230 115.932 115.700 0.004 0.000 2.365 228 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 228 S C 2.765 177.365 174.600 -0.000 0.000 1.039 228 S CA 2.965 61.166 58.200 0.002 0.000 1.033 228 S CB -1.022 62.179 63.200 0.003 0.000 0.887 228 S HN 2.093 nan 8.310 nan 0.000 0.447 229 A N 2.102 124.922 122.820 0.001 0.000 1.892 229 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 229 A C 2.269 179.849 177.584 -0.006 0.000 1.188 229 A CA 1.845 53.881 52.037 -0.002 0.000 0.631 229 A CB -0.963 18.037 19.000 0.000 0.000 0.822 229 A HN 0.524 nan 8.150 nan 0.000 0.447 230 L N -0.584 120.635 121.223 -0.006 0.000 2.056 230 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 230 L C 2.410 179.273 176.870 -0.011 0.000 1.078 230 L CA 2.745 57.579 54.840 -0.011 0.000 0.749 230 L CB -0.988 41.067 42.059 -0.006 0.000 0.901 230 L HN 0.483 nan 8.230 nan 0.000 0.433 231 Q N 0.237 120.033 119.800 -0.007 0.000 2.029 231 Q HA -0.243 4.097 4.340 -0.000 0.000 0.209 231 Q C 2.239 178.233 176.000 -0.010 0.000 0.999 231 Q CA 2.739 58.538 55.803 -0.007 0.000 0.857 231 Q CB -0.853 27.883 28.738 -0.004 0.000 0.926 231 Q HN 0.608 nan 8.270 nan 0.000 0.415 232 A N -0.259 122.555 122.820 -0.008 0.000 1.940 232 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 232 A C 1.770 179.346 177.584 -0.014 0.000 1.190 232 A CA 1.846 53.878 52.037 -0.009 0.000 0.647 232 A CB -0.842 18.154 19.000 -0.006 0.000 0.821 232 A HN 0.435 nan 8.150 nan 0.000 0.457 233 L N -0.743 120.469 121.223 -0.019 0.000 2.675 233 L HA 0.224 4.564 4.340 -0.000 0.000 0.239 233 L C 0.367 177.219 176.870 -0.029 0.000 1.151 233 L CA 0.574 55.398 54.840 -0.027 0.000 0.905 233 L CB -0.696 41.340 42.059 -0.039 0.000 1.057 233 L HN 0.317 nan 8.230 nan 0.000 0.435 234 L N 0.000 121.210 121.223 -0.022 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.828 54.840 -0.020 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