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 2ztx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPAFEFAVAM MKRNSSTVKT EYGEFTMLGI YDRWAVLPRH AKPGPTILMN DATA SEQUENCE DQEVGVLDAK ELVDKDGTNL ELTLLKLNRN EKFRDIRGFL AKEEVEVNEA DATA SEQUENCE VLAINTSKFP NMYIPVGQVT EYGFLNLGGT PTKRMLMYNF PTRAGQCGGV DATA SEQUENCE LMSTGKVLGI HVGGNGHQGF SAALLKHYFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.912 3.960 -0.080 0.000 0.244 1 G C 0.000 174.985 174.900 0.141 0.000 0.946 1 G CA 0.000 45.184 45.100 0.139 0.000 0.502 2 P HA 0.089 nan 4.420 nan 0.000 0.217 2 P C 2.136 179.492 177.300 0.093 0.000 1.150 2 P CA 2.167 65.312 63.100 0.075 0.000 0.832 2 P CB 0.026 31.747 31.700 0.035 0.000 0.787 3 A N -1.577 121.279 122.820 0.060 0.000 1.930 3 A HA -0.144 4.128 4.320 -0.080 0.000 0.217 3 A C 1.923 179.525 177.584 0.029 0.000 1.175 3 A CA 1.236 53.277 52.037 0.007 0.000 0.627 3 A CB -1.656 17.273 19.000 -0.117 0.000 0.815 3 A HN 0.073 nan 8.150 nan 0.000 0.443 4 F N -0.034 119.915 119.950 -0.002 0.000 2.146 4 F HA -0.079 4.400 4.527 -0.080 0.000 0.298 4 F C 2.418 178.143 175.800 -0.125 0.000 1.096 4 F CA 1.685 59.634 58.000 -0.084 0.000 1.275 4 F CB -0.286 38.637 39.000 -0.130 0.000 1.008 4 F HN 0.282 nan 8.300 nan 0.000 0.480 5 E N -0.397 119.883 120.200 0.132 0.000 2.058 5 E HA -0.262 4.040 4.350 -0.080 0.000 0.194 5 E C 2.109 178.729 176.600 0.033 0.000 0.997 5 E CA 1.401 57.826 56.400 0.042 0.000 0.801 5 E CB -0.342 29.390 29.700 0.053 0.000 0.746 5 E HN 0.368 nan 8.360 nan 0.000 0.450 6 F N 1.231 121.146 119.950 -0.059 0.000 2.069 6 F HA -0.246 4.233 4.527 -0.080 0.000 0.298 6 F C 2.112 177.845 175.800 -0.112 0.000 1.113 6 F CA 1.710 59.649 58.000 -0.101 0.000 1.214 6 F CB -0.569 38.365 39.000 -0.111 0.000 0.978 6 F HN -0.010 nan 8.300 nan 0.000 0.474 7 A N -0.054 122.733 122.820 -0.055 0.000 1.883 7 A HA -0.169 4.103 4.320 -0.080 0.000 0.217 7 A C 2.343 179.900 177.584 -0.046 0.000 1.186 7 A CA 2.193 54.190 52.037 -0.067 0.000 0.624 7 A CB -1.476 17.598 19.000 0.123 0.000 0.822 7 A HN 0.307 nan 8.150 nan 0.000 0.444 8 V N -0.241 119.587 119.914 -0.143 0.000 2.287 8 V HA -0.275 3.797 4.120 -0.080 0.000 0.248 8 V C 3.054 179.089 176.094 -0.099 0.000 1.053 8 V CA 2.099 64.312 62.300 -0.147 0.000 1.027 8 V CB -1.203 30.465 31.823 -0.258 0.000 0.646 8 V HN 0.639 nan 8.190 nan 0.000 0.447 9 A N -0.705 122.009 122.820 -0.176 0.000 1.930 9 A HA -0.244 4.029 4.320 -0.080 0.000 0.217 9 A C 2.139 179.579 177.584 -0.241 0.000 1.175 9 A CA 2.254 54.182 52.037 -0.181 0.000 0.627 9 A CB -0.519 18.366 19.000 -0.193 0.000 0.815 9 A HN 0.492 nan 8.150 nan 0.000 0.443 10 M N -0.805 118.550 119.600 -0.409 0.000 2.117 10 M HA -0.083 4.349 4.480 -0.080 0.000 0.262 10 M C 1.826 178.001 176.300 -0.209 0.000 1.065 10 M CA 1.816 56.851 55.300 -0.441 0.000 1.114 10 M CB -0.452 31.734 32.600 -0.690 0.000 1.361 10 M HN 0.291 nan 8.290 nan 0.000 0.408 11 M N -0.423 119.112 119.600 -0.109 0.000 2.254 11 M HA -0.108 4.325 4.480 -0.080 0.000 0.265 11 M C 2.154 178.448 176.300 -0.009 0.000 1.066 11 M CA 1.451 56.733 55.300 -0.030 0.000 1.123 11 M CB -1.383 31.252 32.600 0.058 0.000 1.388 11 M HN 0.389 nan 8.290 nan 0.000 0.425 12 K N 0.186 120.580 120.400 -0.011 0.000 2.057 12 K HA -0.188 4.084 4.320 -0.080 0.000 0.206 12 K C 2.228 178.829 176.600 0.002 0.000 1.050 12 K CA 1.397 57.685 56.287 0.002 0.000 0.935 12 K CB 0.142 32.636 32.500 -0.009 0.000 0.715 12 K HN 0.014 nan 8.250 nan 0.000 0.439 13 R N 0.170 120.658 120.500 -0.021 0.000 2.140 13 R HA 0.075 4.367 4.340 -0.080 0.000 0.213 13 R C 0.685 177.014 176.300 0.049 0.000 1.059 13 R CA 1.486 57.591 56.100 0.009 0.000 1.000 13 R CB 0.204 30.494 30.300 -0.016 0.000 0.910 13 R HN 0.199 nan 8.270 nan 0.000 0.455 14 N N -1.212 117.487 118.700 -0.002 0.000 2.166 14 N HA 0.084 4.776 4.740 -0.080 0.000 0.213 14 N C -0.945 174.529 175.510 -0.061 0.000 1.222 14 N CA 0.210 53.252 53.050 -0.014 0.000 0.900 14 N CB 1.165 39.587 38.487 -0.108 0.000 1.055 14 N HN 0.153 nan 8.380 nan 0.000 0.515 15 S N -0.179 115.505 115.700 -0.026 0.000 2.690 15 S HA 0.818 5.241 4.470 -0.080 0.000 0.291 15 S C 0.038 174.656 174.600 0.030 0.000 1.138 15 S CA -0.436 57.749 58.200 -0.024 0.000 1.013 15 S CB 1.912 65.092 63.200 -0.034 0.000 1.053 15 S HN 0.121 nan 8.310 nan 0.000 0.539 16 S N 0.274 115.995 115.700 0.034 0.000 2.656 16 S HA 0.664 5.086 4.470 -0.080 0.000 0.273 16 S C -1.016 173.614 174.600 0.050 0.000 1.168 16 S CA -0.907 57.327 58.200 0.057 0.000 0.817 16 S CB 1.014 64.272 63.200 0.096 0.000 1.146 16 S HN 0.758 nan 8.310 nan 0.000 0.475 17 T N 1.315 115.899 114.554 0.051 0.000 2.795 17 T HA 0.689 4.992 4.350 -0.080 0.000 0.282 17 T C -0.869 173.873 174.700 0.070 0.000 0.980 17 T CA -0.445 61.685 62.100 0.050 0.000 1.012 17 T CB 1.167 70.051 68.868 0.027 0.000 0.936 17 T HN 0.624 nan 8.240 nan 0.000 0.457 18 V N 3.546 123.525 119.914 0.108 0.000 2.656 18 V HA 0.549 4.621 4.120 -0.080 0.000 0.307 18 V C -0.223 175.980 176.094 0.182 0.000 1.051 18 V CA -0.958 61.421 62.300 0.132 0.000 0.893 18 V CB 2.123 34.030 31.823 0.141 0.000 0.999 18 V HN 0.761 nan 8.190 nan 0.000 0.426 19 K N 2.988 123.470 120.400 0.136 0.000 2.323 19 K HA 0.740 5.012 4.320 -0.080 0.000 0.259 19 K C -0.270 176.428 176.600 0.163 0.000 0.947 19 K CA -0.264 56.108 56.287 0.142 0.000 0.819 19 K CB 1.855 34.393 32.500 0.063 0.000 1.109 19 K HN 0.918 nan 8.250 nan 0.000 0.429 20 T N 0.097 114.797 114.554 0.244 0.000 2.841 20 T HA 0.282 4.584 4.350 -0.080 0.000 0.276 20 T C 0.625 175.447 174.700 0.202 0.000 1.003 20 T CA -0.630 61.594 62.100 0.207 0.000 0.995 20 T CB 1.184 70.187 68.868 0.225 0.000 1.260 20 T HN 0.542 nan 8.240 nan 0.000 0.581 21 E N -0.681 119.634 120.200 0.193 0.000 2.516 21 E HA 0.099 4.401 4.350 -0.080 0.000 0.199 21 E C 0.127 176.726 176.600 -0.002 0.000 1.069 21 E CA 0.667 57.119 56.400 0.087 0.000 0.876 21 E CB -0.330 29.413 29.700 0.071 0.000 0.843 21 E HN 0.625 nan 8.360 nan 0.000 0.530 22 Y N -0.859 119.536 120.300 0.159 0.000 2.467 22 Y HA 0.400 4.903 4.550 -0.080 0.000 0.250 22 Y C 0.983 177.048 175.900 0.275 0.000 1.155 22 Y CA 0.298 58.523 58.100 0.207 0.000 1.249 22 Y CB 1.163 39.758 38.460 0.226 0.000 1.146 22 Y HN 0.029 nan 8.280 nan 0.000 0.524 23 G N 0.084 109.071 108.800 0.312 0.000 2.340 23 G HA2 0.022 3.934 3.960 -0.080 0.000 0.282 23 G HA3 0.022 3.934 3.960 -0.080 0.000 0.282 23 G C -1.656 173.170 174.900 -0.123 0.000 1.312 23 G CA -1.068 44.030 45.100 -0.003 0.000 0.942 23 G HN -0.033 nan 8.290 nan 0.000 0.495 24 E N -0.648 119.221 120.200 -0.552 0.000 2.199 24 E HA 0.731 5.033 4.350 -0.080 0.000 0.269 24 E C -1.343 174.801 176.600 -0.760 0.000 0.899 24 E CA -0.744 55.430 56.400 -0.377 0.000 0.772 24 E CB 1.197 30.752 29.700 -0.241 0.000 1.155 24 E HN 0.353 nan 8.360 nan 0.000 0.408 25 F N 0.541 120.489 119.950 -0.004 0.000 2.629 25 F HA 0.343 4.824 4.527 -0.077 0.000 0.316 25 F C 0.155 175.955 175.800 -0.001 0.000 1.081 25 F CA -0.846 57.155 58.000 0.002 0.000 0.954 25 F CB 2.121 41.114 39.000 -0.010 0.000 1.337 25 F HN 0.188 nan 8.300 nan 0.000 0.474 26 T N 2.670 117.341 114.554 0.195 0.000 2.856 26 T HA 0.485 4.788 4.350 -0.080 0.000 0.292 26 T C -0.520 174.244 174.700 0.107 0.000 0.980 26 T CA -0.265 61.898 62.100 0.105 0.000 1.091 26 T CB 0.652 69.559 68.868 0.065 0.000 0.936 26 T HN 0.529 nan 8.240 nan 0.000 0.503 27 M N 3.908 123.543 119.600 0.060 0.000 2.465 27 M HA 0.666 5.098 4.480 -0.080 0.000 0.316 27 M C -1.841 174.435 176.300 -0.041 0.000 1.121 27 M CA -1.107 54.207 55.300 0.023 0.000 0.934 27 M CB 1.466 34.088 32.600 0.038 0.000 1.692 27 M HN 0.472 nan 8.290 nan 0.000 0.444 28 L N 4.093 125.261 121.223 -0.091 0.000 2.333 28 L HA 0.784 5.076 4.340 -0.080 0.000 0.280 28 L C -0.331 176.309 176.870 -0.383 0.000 1.004 28 L CA 0.025 54.753 54.840 -0.187 0.000 0.820 28 L CB 1.803 43.788 42.059 -0.124 0.000 1.247 28 L HN 0.759 nan 8.230 nan 0.000 0.416 29 G N 4.726 113.078 108.800 -0.746 0.000 2.390 29 G HA2 0.406 4.318 3.960 -0.080 0.000 0.270 29 G HA3 0.406 4.318 3.960 -0.080 0.000 0.270 29 G C 0.473 174.899 174.900 -0.790 0.000 1.211 29 G CA -0.439 43.655 45.100 -1.676 0.000 0.842 29 G HN 0.597 nan 8.290 nan 0.000 0.519 30 I N 0.698 120.983 120.570 -0.475 0.000 2.899 30 I HA 0.241 4.363 4.170 -0.080 0.000 0.257 30 I C 0.411 176.618 176.117 0.150 0.000 1.115 30 I CA 0.944 62.119 61.300 -0.208 0.000 1.451 30 I CB -0.793 36.963 38.000 -0.406 0.000 1.251 30 I HN 0.636 nan 8.210 nan 0.000 0.456 31 Y N -1.317 119.058 120.300 0.124 0.000 2.662 31 Y HA 0.468 4.983 4.550 -0.058 0.000 0.334 31 Y C 0.064 176.198 175.900 0.389 0.000 1.185 31 Y CA -1.642 56.602 58.100 0.240 0.000 1.074 31 Y CB 0.204 38.757 38.460 0.154 0.000 1.330 31 Y HN 0.093 nan 8.280 nan 0.000 0.458 32 D N 1.012 121.511 120.400 0.165 0.000 3.740 32 D HA -0.314 4.278 4.640 -0.080 0.000 0.147 32 D C 0.239 176.507 176.300 -0.052 0.000 0.885 32 D CA 2.609 56.607 54.000 -0.003 0.000 1.051 32 D CB -0.381 40.354 40.800 -0.109 0.000 0.480 32 D HN 0.889 nan 8.370 nan 0.000 0.469 33 R N -0.847 119.549 120.500 -0.172 0.000 2.633 33 R HA 0.325 4.617 4.340 -0.080 0.000 0.348 33 R C -0.748 175.501 176.300 -0.084 0.000 1.100 33 R CA -0.168 55.811 56.100 -0.202 0.000 1.068 33 R CB 0.192 30.298 30.300 -0.323 0.000 1.351 33 R HN 0.186 nan 8.270 nan 0.000 0.575 34 W N 0.554 121.882 121.300 0.047 0.000 2.391 34 W HA 0.652 5.310 4.660 -0.004 0.000 0.311 34 W C 0.104 176.652 176.519 0.048 0.000 1.087 34 W CA -0.568 56.791 57.345 0.024 0.000 1.209 34 W CB 1.385 30.766 29.460 -0.131 0.000 1.273 34 W HN 0.048 nan 8.180 nan 0.000 0.482 35 A N 2.155 125.162 122.820 0.311 0.000 2.435 35 A HA 0.918 5.190 4.320 -0.080 0.000 0.296 35 A C -1.540 176.137 177.584 0.154 0.000 1.147 35 A CA -0.718 51.343 52.037 0.039 0.000 0.775 35 A CB 1.474 20.460 19.000 -0.023 0.000 1.340 35 A HN 0.348 nan 8.150 nan 0.000 0.427 36 V N 0.418 120.371 119.914 0.066 0.000 2.823 36 V HA 0.634 4.706 4.120 -0.080 0.000 0.312 36 V C -0.595 175.512 176.094 0.022 0.000 1.072 36 V CA -0.340 62.022 62.300 0.102 0.000 0.937 36 V CB 1.602 33.532 31.823 0.178 0.000 1.013 36 V HN 0.773 nan 8.190 nan 0.000 0.430 37 L N 3.998 125.208 121.223 -0.023 0.000 2.376 37 L HA 0.593 4.885 4.340 -0.080 0.000 0.258 37 L C -2.676 174.090 176.870 -0.172 0.000 1.013 37 L CA -2.031 52.739 54.840 -0.117 0.000 0.822 37 L CB 3.369 45.298 42.059 -0.216 0.000 1.388 37 L HN 0.416 nan 8.230 nan 0.000 0.413 38 P HA 0.127 nan 4.420 nan 0.000 0.271 38 P C -0.060 176.992 177.300 -0.413 0.000 1.218 38 P CA -0.212 62.705 63.100 -0.304 0.000 0.780 38 P CB 0.704 32.137 31.700 -0.445 0.000 0.901 39 R N 2.893 123.248 120.500 -0.241 0.000 2.091 39 R HA -0.197 4.095 4.340 -0.080 0.000 0.238 39 R C 1.880 178.045 176.300 -0.225 0.000 1.136 39 R CA 1.562 57.549 56.100 -0.188 0.000 0.959 39 R CB -0.506 29.742 30.300 -0.086 0.000 0.856 39 R HN 0.674 nan 8.270 nan 0.000 0.437 40 H N -1.409 117.562 119.070 -0.166 0.000 2.563 40 H HA 0.102 4.612 4.556 -0.078 0.000 0.272 40 H C 1.306 176.499 175.328 -0.224 0.000 1.005 40 H CA 0.746 56.702 56.048 -0.154 0.000 1.171 40 H CB -0.017 29.729 29.762 -0.027 0.000 1.351 40 H HN 0.308 nan 8.280 nan 0.000 0.602 41 A N 1.724 124.124 122.820 -0.701 0.000 2.066 41 A HA -0.096 4.176 4.320 -0.080 0.000 0.218 41 A C 1.236 178.597 177.584 -0.372 0.000 1.157 41 A CA 0.418 51.875 52.037 -0.967 0.000 0.670 41 A CB -0.350 17.666 19.000 -1.641 0.000 0.804 41 A HN 0.473 nan 8.150 nan 0.000 0.453 42 K N -0.536 119.654 120.400 -0.350 0.000 3.777 42 K HA -0.138 4.134 4.320 -0.080 0.000 0.276 42 K C -2.395 174.120 176.600 -0.141 0.000 0.877 42 K CA 0.491 56.608 56.287 -0.283 0.000 0.724 42 K CB -1.613 30.568 32.500 -0.532 0.000 1.589 42 K HN 0.508 nan 8.250 nan 0.000 0.444 43 P HA -0.027 nan 4.420 nan 0.000 0.266 43 P C 0.602 177.891 177.300 -0.019 0.000 1.195 43 P CA 0.285 63.354 63.100 -0.051 0.000 0.768 43 P CB 1.070 32.732 31.700 -0.065 0.000 0.838 44 G N 2.666 111.475 108.800 0.014 0.000 2.583 44 G HA2 0.359 4.271 3.960 -0.080 0.000 0.280 44 G HA3 0.359 4.271 3.960 -0.080 0.000 0.280 44 G C -1.500 173.404 174.900 0.007 0.000 1.376 44 G CA -1.074 44.037 45.100 0.018 0.000 1.043 44 G HN 0.284 nan 8.290 nan 0.000 0.538 45 P HA -0.009 nan 4.420 nan 0.000 0.223 45 P C 0.559 177.856 177.300 -0.005 0.000 1.144 45 P CA 1.387 64.486 63.100 -0.002 0.000 0.783 45 P CB -0.049 31.651 31.700 -0.000 0.000 0.771 46 T N -2.169 112.388 114.554 0.004 0.000 2.916 46 T HA 0.691 4.993 4.350 -0.080 0.000 0.305 46 T C -0.218 174.491 174.700 0.016 0.000 1.119 46 T CA -0.993 61.110 62.100 0.004 0.000 1.008 46 T CB 2.102 70.972 68.868 0.003 0.000 1.129 46 T HN 0.077 nan 8.240 nan 0.000 0.480 47 I N -0.832 119.749 120.570 0.018 0.000 3.042 47 I HA 0.700 4.823 4.170 -0.080 0.000 0.310 47 I C -1.362 174.775 176.117 0.034 0.000 1.117 47 I CA -1.955 59.365 61.300 0.034 0.000 1.003 47 I CB 2.010 40.031 38.000 0.036 0.000 1.228 47 I HN 0.584 nan 8.210 nan 0.000 0.443 48 L N 3.773 125.023 121.223 0.046 0.000 2.260 48 L HA 0.481 4.773 4.340 -0.080 0.000 0.289 48 L C -0.256 176.641 176.870 0.044 0.000 1.057 48 L CA -0.174 54.688 54.840 0.036 0.000 0.811 48 L CB 1.274 43.353 42.059 0.034 0.000 1.184 48 L HN 0.608 nan 8.230 nan 0.000 0.429 49 M N 5.082 124.704 119.600 0.036 0.000 2.114 49 M HA 0.319 4.751 4.480 -0.080 0.000 0.332 49 M C -0.396 175.925 176.300 0.035 0.000 1.014 49 M CA -0.254 55.074 55.300 0.045 0.000 0.956 49 M CB 0.536 33.166 32.600 0.050 0.000 1.551 49 M HN 0.581 nan 8.290 nan 0.000 0.427 50 N N 3.735 122.457 118.700 0.037 0.000 2.725 50 N HA -0.205 4.487 4.740 -0.080 0.000 0.251 50 N C -0.461 175.059 175.510 0.017 0.000 1.031 50 N CA 1.566 54.632 53.050 0.026 0.000 0.720 50 N CB -1.138 37.365 38.487 0.027 0.000 0.930 50 N HN 0.948 nan 8.380 nan 0.000 0.543 51 D N -2.483 117.927 120.400 0.017 0.000 2.837 51 D HA -0.208 4.384 4.640 -0.080 0.000 0.195 51 D C 0.077 176.382 176.300 0.009 0.000 1.033 51 D CA 2.031 56.037 54.000 0.010 0.000 1.021 51 D CB -0.875 39.928 40.800 0.006 0.000 1.101 51 D HN 0.888 nan 8.370 nan 0.000 0.431 52 Q N 0.271 120.077 119.800 0.010 0.000 2.342 52 Q HA 0.624 4.916 4.340 -0.080 0.000 0.267 52 Q C -0.521 175.482 176.000 0.005 0.000 1.038 52 Q CA -0.844 54.961 55.803 0.004 0.000 0.832 52 Q CB 1.796 30.533 28.738 -0.002 0.000 1.323 52 Q HN 0.044 nan 8.270 nan 0.000 0.448 53 E N 1.288 121.488 120.200 0.001 0.000 2.351 53 E HA 0.196 4.498 4.350 -0.080 0.000 0.266 53 E C -0.892 175.704 176.600 -0.007 0.000 1.031 53 E CA -0.025 56.376 56.400 0.000 0.000 0.911 53 E CB 0.952 30.651 29.700 -0.002 0.000 0.986 53 E HN 0.267 nan 8.360 nan 0.000 0.446 54 V N 2.860 122.771 119.914 -0.006 0.000 2.531 54 V HA 0.390 4.463 4.120 -0.080 0.000 0.301 54 V C 0.558 176.640 176.094 -0.021 0.000 1.034 54 V CA -0.902 61.388 62.300 -0.018 0.000 0.865 54 V CB 2.027 33.841 31.823 -0.014 0.000 0.995 54 V HN 0.796 nan 8.190 nan 0.000 0.424 55 G N 2.857 111.637 108.800 -0.034 0.000 2.503 55 G HA2 0.477 4.390 3.960 -0.080 0.000 0.257 55 G HA3 0.477 4.390 3.960 -0.080 0.000 0.257 55 G C -0.626 174.245 174.900 -0.049 0.000 1.214 55 G CA -0.247 44.831 45.100 -0.036 0.000 0.839 55 G HN 0.562 nan 8.290 nan 0.000 0.559 56 V N 2.624 122.511 119.914 -0.045 0.000 2.398 56 V HA 0.205 4.277 4.120 -0.080 0.000 0.286 56 V C 1.019 177.068 176.094 -0.074 0.000 1.026 56 V CA -0.405 61.859 62.300 -0.059 0.000 0.868 56 V CB 1.476 33.278 31.823 -0.034 0.000 0.982 56 V HN 0.714 nan 8.190 nan 0.000 0.443 57 L N 2.238 123.389 121.223 -0.121 0.000 2.307 57 L HA 0.332 4.624 4.340 -0.080 0.000 0.211 57 L C 0.363 177.177 176.870 -0.094 0.000 1.099 57 L CA 0.797 55.567 54.840 -0.117 0.000 0.816 57 L CB 0.204 42.164 42.059 -0.165 0.000 0.952 57 L HN 0.668 nan 8.230 nan 0.000 0.455 58 D N -0.859 119.474 120.400 -0.111 0.000 2.706 58 D HA 0.593 5.185 4.640 -0.080 0.000 0.225 58 D C -1.622 174.709 176.300 0.051 0.000 1.241 58 D CA -0.174 53.818 54.000 -0.014 0.000 0.784 58 D CB 2.056 42.874 40.800 0.030 0.000 1.521 58 D HN 0.018 nan 8.370 nan 0.000 0.461 59 A N 2.549 125.430 122.820 0.103 0.000 2.422 59 A HA 0.783 5.055 4.320 -0.080 0.000 0.302 59 A C -1.138 176.512 177.584 0.109 0.000 1.041 59 A CA -0.739 51.370 52.037 0.119 0.000 0.708 59 A CB 1.369 20.394 19.000 0.042 0.000 1.257 59 A HN 0.347 nan 8.150 nan 0.000 0.414 60 K N 1.844 122.308 120.400 0.107 0.000 2.507 60 K HA 0.350 4.622 4.320 -0.080 0.000 0.252 60 K C -1.127 175.447 176.600 -0.043 0.000 0.943 60 K CA -0.326 55.976 56.287 0.025 0.000 0.808 60 K CB 2.359 34.864 32.500 0.008 0.000 1.142 60 K HN 0.782 nan 8.250 nan 0.000 0.426 61 E N 3.338 123.500 120.200 -0.063 0.000 2.105 61 E HA 0.092 4.394 4.350 -0.080 0.000 0.285 61 E C -0.501 176.019 176.600 -0.132 0.000 1.055 61 E CA -0.736 55.607 56.400 -0.096 0.000 0.843 61 E CB 0.615 30.267 29.700 -0.080 0.000 1.067 61 E HN 0.087 nan 8.360 nan 0.000 0.398 62 L N 3.519 124.622 121.223 -0.201 0.000 2.416 62 L HA 0.166 4.458 4.340 -0.080 0.000 0.272 62 L C 0.056 176.792 176.870 -0.224 0.000 1.161 62 L CA 0.264 54.930 54.840 -0.289 0.000 0.845 62 L CB 0.874 42.612 42.059 -0.536 0.000 1.119 62 L HN 0.314 nan 8.230 nan 0.000 0.464 63 V N 2.999 122.805 119.914 -0.180 0.000 3.078 63 V HA 0.565 4.638 4.120 -0.080 0.000 0.311 63 V C -0.744 175.316 176.094 -0.056 0.000 1.138 63 V CA -0.754 61.486 62.300 -0.100 0.000 1.007 63 V CB 2.359 34.146 31.823 -0.060 0.000 1.045 63 V HN 0.940 nan 8.190 nan 0.000 0.432 64 D N 3.398 123.797 120.400 -0.001 0.000 2.425 64 D HA 0.238 4.830 4.640 -0.080 0.000 0.274 64 D C 0.553 176.876 176.300 0.037 0.000 1.242 64 D CA -0.239 53.792 54.000 0.052 0.000 1.060 64 D CB 0.477 41.325 40.800 0.081 0.000 1.112 64 D HN 0.314 nan 8.370 nan 0.000 0.561 65 K N -0.797 119.630 120.400 0.044 0.000 2.362 65 K HA 0.009 4.281 4.320 -0.080 0.000 0.200 65 K C 0.817 177.426 176.600 0.015 0.000 1.046 65 K CA 0.953 57.254 56.287 0.024 0.000 0.952 65 K CB -0.158 32.352 32.500 0.017 0.000 0.753 65 K HN 0.336 nan 8.250 nan 0.000 0.466 66 D N -1.055 119.357 120.400 0.020 0.000 2.350 66 D HA 0.118 4.710 4.640 -0.080 0.000 0.213 66 D C 0.905 177.213 176.300 0.013 0.000 1.031 66 D CA 0.794 54.803 54.000 0.015 0.000 0.861 66 D CB 0.652 41.464 40.800 0.019 0.000 0.926 66 D HN 0.285 nan 8.370 nan 0.000 0.520 67 G N 0.728 109.535 108.800 0.011 0.000 2.157 67 G HA2 -0.248 3.664 3.960 -0.080 0.000 0.239 67 G HA3 -0.248 3.664 3.960 -0.080 0.000 0.239 67 G C 0.482 175.387 174.900 0.008 0.000 0.982 67 G CA 0.203 45.305 45.100 0.003 0.000 0.650 67 G HN 0.275 nan 8.290 nan 0.000 0.527 68 T N 1.287 115.855 114.554 0.024 0.000 2.884 68 T HA 0.315 4.617 4.350 -0.080 0.000 0.298 68 T C 0.697 175.405 174.700 0.014 0.000 0.998 68 T CA -0.008 62.116 62.100 0.040 0.000 1.124 68 T CB 1.052 69.968 68.868 0.080 0.000 0.931 68 T HN 0.467 nan 8.240 nan 0.000 0.531 69 N N 2.511 121.214 118.700 0.004 0.000 2.356 69 N HA -0.017 4.675 4.740 -0.080 0.000 0.252 69 N C 0.326 175.813 175.510 -0.038 0.000 1.241 69 N CA 0.016 53.049 53.050 -0.029 0.000 0.861 69 N CB 0.357 38.824 38.487 -0.034 0.000 1.075 69 N HN 0.545 nan 8.380 nan 0.000 0.461 70 L N 1.770 122.949 121.223 -0.072 0.000 2.817 70 L HA 0.126 4.418 4.340 -0.080 0.000 0.248 70 L C 0.416 177.245 176.870 -0.068 0.000 1.133 70 L CA -0.000 54.797 54.840 -0.072 0.000 0.935 70 L CB 0.023 41.991 42.059 -0.151 0.000 1.266 70 L HN 0.648 nan 8.230 nan 0.000 0.535 71 E N 0.981 121.138 120.200 -0.072 0.000 2.694 71 E HA -0.196 4.106 4.350 -0.080 0.000 0.272 71 E C -0.861 175.702 176.600 -0.062 0.000 1.040 71 E CA 0.606 56.979 56.400 -0.045 0.000 0.809 71 E CB -1.452 28.242 29.700 -0.010 0.000 1.389 71 E HN 0.367 nan 8.360 nan 0.000 0.413 72 L N -0.435 120.723 121.223 -0.107 0.000 2.401 72 L HA 0.628 4.920 4.340 -0.080 0.000 0.266 72 L C -0.089 176.705 176.870 -0.127 0.000 0.991 72 L CA -0.810 53.966 54.840 -0.108 0.000 0.818 72 L CB 2.394 44.379 42.059 -0.124 0.000 1.321 72 L HN -0.078 nan 8.230 nan 0.000 0.413 73 T N 3.182 117.679 114.554 -0.096 0.000 2.812 73 T HA 0.543 4.845 4.350 -0.080 0.000 0.282 73 T C -0.664 174.041 174.700 0.008 0.000 0.990 73 T CA -0.464 61.594 62.100 -0.069 0.000 0.960 73 T CB 1.438 70.251 68.868 -0.092 0.000 0.948 73 T HN 0.062 nan 8.240 nan 0.000 0.438 74 L N 3.924 125.180 121.223 0.054 0.000 2.307 74 L HA 0.576 4.869 4.340 -0.080 0.000 0.282 74 L C -0.395 176.691 176.870 0.361 0.000 1.051 74 L CA -0.245 54.725 54.840 0.217 0.000 0.804 74 L CB 0.886 43.002 42.059 0.095 0.000 1.197 74 L HN 0.504 nan 8.230 nan 0.000 0.431 75 L N 3.287 124.763 121.223 0.420 0.000 2.365 75 L HA 0.540 4.832 4.340 -0.080 0.000 0.273 75 L C -0.230 176.671 176.870 0.051 0.000 1.000 75 L CA -0.811 54.171 54.840 0.237 0.000 0.819 75 L CB 2.145 44.264 42.059 0.101 0.000 1.284 75 L HN 0.518 nan 8.230 nan 0.000 0.418 76 K N 3.701 123.841 120.400 -0.434 0.000 2.265 76 K HA 0.613 4.885 4.320 -0.080 0.000 0.267 76 K C -1.232 175.123 176.600 -0.408 0.000 0.994 76 K CA -0.536 55.197 56.287 -0.922 0.000 0.860 76 K CB 1.125 32.782 32.500 -1.404 0.000 1.099 76 K HN 0.508 nan 8.250 nan 0.000 0.448 77 L N 3.075 124.121 121.223 -0.295 0.000 2.343 77 L HA 0.303 4.595 4.340 -0.080 0.000 0.275 77 L C 0.152 176.910 176.870 -0.188 0.000 1.056 77 L CA -0.999 53.738 54.840 -0.172 0.000 0.804 77 L CB 1.225 43.235 42.059 -0.082 0.000 1.203 77 L HN 0.625 nan 8.230 nan 0.000 0.440 78 N N 3.385 122.003 118.700 -0.137 0.000 2.868 78 N HA 0.233 4.925 4.740 -0.080 0.000 0.252 78 N C -0.948 174.495 175.510 -0.112 0.000 1.130 78 N CA -0.435 52.542 53.050 -0.123 0.000 1.026 78 N CB 0.094 38.526 38.487 -0.092 0.000 1.335 78 N HN 0.628 nan 8.380 nan 0.000 0.516 79 R N 0.710 121.127 120.500 -0.140 0.000 2.663 79 R HA 0.286 4.578 4.340 -0.080 0.000 0.267 79 R C 0.072 176.282 176.300 -0.151 0.000 1.038 79 R CA -0.922 55.098 56.100 -0.134 0.000 0.886 79 R CB 0.295 30.509 30.300 -0.143 0.000 1.249 79 R HN 0.070 nan 8.270 nan 0.000 0.463 80 N N 0.942 119.569 118.700 -0.122 0.000 2.084 80 N HA -0.173 4.519 4.740 -0.080 0.000 0.190 80 N C -0.245 175.181 175.510 -0.140 0.000 1.030 80 N CA 1.207 54.190 53.050 -0.113 0.000 0.849 80 N CB 0.197 38.635 38.487 -0.081 0.000 1.012 80 N HN 0.682 nan 8.380 nan 0.000 0.423 81 E N 1.205 121.305 120.200 -0.167 0.000 2.414 81 E HA -0.003 4.299 4.350 -0.080 0.000 0.263 81 E C -0.652 175.766 176.600 -0.303 0.000 1.000 81 E CA 0.207 56.489 56.400 -0.197 0.000 0.914 81 E CB 0.600 30.185 29.700 -0.191 0.000 0.948 81 E HN 0.113 nan 8.360 nan 0.000 0.444 82 K N 3.192 123.458 120.400 -0.223 0.000 2.110 82 K HA 0.237 4.509 4.320 -0.080 0.000 0.263 82 K C -0.712 175.775 176.600 -0.189 0.000 0.975 82 K CA -0.648 55.513 56.287 -0.210 0.000 0.895 82 K CB 0.763 33.229 32.500 -0.057 0.000 1.060 82 K HN 0.327 nan 8.250 nan 0.000 0.448 83 F N 1.574 121.526 119.950 0.004 0.000 2.389 83 F HA 0.194 4.670 4.527 -0.084 0.000 0.337 83 F C 1.305 177.138 175.800 0.056 0.000 1.112 83 F CA -0.449 57.565 58.000 0.022 0.000 1.192 83 F CB 0.451 39.466 39.000 0.024 0.000 1.185 83 F HN 0.231 nan 8.300 nan 0.000 0.552 84 R N 2.370 123.037 120.500 0.278 0.000 2.522 84 R HA -0.045 4.248 4.340 -0.080 0.000 0.284 84 R C -0.695 175.738 176.300 0.221 0.000 1.032 84 R CA -0.198 56.019 56.100 0.195 0.000 1.049 84 R CB 0.157 30.543 30.300 0.144 0.000 0.956 84 R HN 0.608 nan 8.270 nan 0.000 0.422 85 D N 5.078 125.605 120.400 0.211 0.000 2.349 85 D HA -0.028 4.564 4.640 -0.080 0.000 0.266 85 D C 1.000 177.412 176.300 0.186 0.000 1.293 85 D CA -0.072 54.055 54.000 0.212 0.000 0.926 85 D CB 0.198 41.101 40.800 0.171 0.000 1.090 85 D HN 0.617 nan 8.370 nan 0.000 0.502 86 I N 0.735 121.416 120.570 0.185 0.000 3.889 86 I HA 0.257 4.379 4.170 -0.080 0.000 0.332 86 I C 1.378 177.604 176.117 0.182 0.000 1.493 86 I CA -0.634 60.863 61.300 0.328 0.000 1.158 86 I CB 0.239 38.418 38.000 0.298 0.000 1.117 86 I HN 0.025 nan 8.210 nan 0.000 0.411 87 R N 1.586 122.094 120.500 0.013 0.000 2.193 87 R HA 0.008 4.300 4.340 -0.080 0.000 0.229 87 R C 2.194 178.447 176.300 -0.078 0.000 1.110 87 R CA 1.307 57.373 56.100 -0.057 0.000 0.988 87 R CB -0.225 30.003 30.300 -0.121 0.000 0.871 87 R HN 0.627 nan 8.270 nan 0.000 0.458 88 G N -0.497 108.191 108.800 -0.188 0.000 2.650 88 G HA2 -0.159 3.753 3.960 -0.080 0.000 0.214 88 G HA3 -0.159 3.753 3.960 -0.080 0.000 0.214 88 G C 0.769 175.460 174.900 -0.349 0.000 1.136 88 G CA 0.050 44.973 45.100 -0.295 0.000 0.789 88 G HN 0.180 nan 8.290 nan 0.000 0.536 89 F N 0.498 120.466 119.950 0.031 0.000 2.797 89 F HA 0.387 4.864 4.527 -0.083 0.000 0.302 89 F C 1.001 176.816 175.800 0.025 0.000 1.130 89 F CA -0.242 57.790 58.000 0.053 0.000 1.387 89 F CB 0.099 39.200 39.000 0.168 0.000 1.107 89 F HN -0.085 nan 8.300 nan 0.000 0.577 90 L N 0.348 121.644 121.223 0.122 0.000 2.275 90 L HA 0.575 4.867 4.340 -0.080 0.000 0.288 90 L C 0.578 177.468 176.870 0.034 0.000 1.046 90 L CA -1.009 53.881 54.840 0.083 0.000 0.805 90 L CB 0.908 43.011 42.059 0.073 0.000 1.193 90 L HN -0.056 nan 8.230 nan 0.000 0.426 91 A N 3.561 126.398 122.820 0.028 0.000 2.346 91 A HA 0.227 4.499 4.320 -0.080 0.000 0.252 91 A C 0.973 178.551 177.584 -0.009 0.000 1.089 91 A CA -0.108 51.932 52.037 0.006 0.000 0.797 91 A CB 0.408 19.415 19.000 0.011 0.000 1.047 91 A HN 0.868 nan 8.150 nan 0.000 0.494 92 K N -0.266 120.130 120.400 -0.006 0.000 2.314 92 K HA 0.018 4.290 4.320 -0.080 0.000 0.198 92 K C 0.167 176.773 176.600 0.010 0.000 1.045 92 K CA 1.258 57.546 56.287 0.001 0.000 0.988 92 K CB 0.130 32.628 32.500 -0.004 0.000 0.783 92 K HN 0.890 nan 8.250 nan 0.000 0.484 93 E N 0.109 120.313 120.200 0.007 0.000 2.429 93 E HA 0.241 4.544 4.350 -0.080 0.000 0.276 93 E C -1.413 175.202 176.600 0.026 0.000 0.953 93 E CA -0.963 55.449 56.400 0.019 0.000 0.787 93 E CB 0.964 30.675 29.700 0.019 0.000 1.307 93 E HN -0.194 nan 8.360 nan 0.000 0.458 94 E N 0.481 120.708 120.200 0.044 0.000 2.652 94 E HA 0.077 4.379 4.350 -0.080 0.000 0.255 94 E C -0.777 175.855 176.600 0.053 0.000 0.952 94 E CA 0.383 56.819 56.400 0.061 0.000 0.947 94 E CB 0.603 30.353 29.700 0.084 0.000 0.912 94 E HN 0.257 nan 8.360 nan 0.000 0.489 95 V N 4.301 124.247 119.914 0.053 0.000 2.370 95 V HA 0.133 4.205 4.120 -0.080 0.000 0.279 95 V C 0.175 176.299 176.094 0.051 0.000 1.029 95 V CA -0.474 61.851 62.300 0.041 0.000 0.870 95 V CB 1.305 33.143 31.823 0.026 0.000 0.984 95 V HN 0.608 nan 8.190 nan 0.000 0.451 96 E N 3.087 123.314 120.200 0.046 0.000 2.197 96 E HA 0.615 4.917 4.350 -0.080 0.000 0.281 96 E C -1.063 175.556 176.600 0.031 0.000 0.995 96 E CA -0.322 56.109 56.400 0.052 0.000 0.808 96 E CB 2.514 32.248 29.700 0.056 0.000 1.093 96 E HN 0.406 nan 8.360 nan 0.000 0.394 97 V N 3.160 123.091 119.914 0.029 0.000 2.962 97 V HA 0.176 4.248 4.120 -0.080 0.000 0.313 97 V C 0.091 176.193 176.094 0.014 0.000 1.099 97 V CA -0.553 61.752 62.300 0.008 0.000 0.971 97 V CB 2.197 34.010 31.823 -0.016 0.000 1.028 97 V HN 0.697 nan 8.190 nan 0.000 0.430 98 N N 1.847 120.551 118.700 0.007 0.000 2.415 98 N HA 0.119 4.811 4.740 -0.080 0.000 0.176 98 N C -0.357 175.157 175.510 0.006 0.000 1.042 98 N CA 0.501 53.560 53.050 0.014 0.000 0.902 98 N CB 0.471 38.966 38.487 0.013 0.000 0.986 98 N HN 0.600 nan 8.380 nan 0.000 0.447 99 E N 0.061 120.252 120.200 -0.016 0.000 2.260 99 E HA 0.574 4.876 4.350 -0.080 0.000 0.266 99 E C -1.152 175.398 176.600 -0.083 0.000 0.887 99 E CA -0.536 55.842 56.400 -0.037 0.000 0.777 99 E CB 2.263 31.946 29.700 -0.028 0.000 1.205 99 E HN 0.066 nan 8.360 nan 0.000 0.414 100 A N 1.890 124.635 122.820 -0.125 0.000 2.469 100 A HA 0.814 5.086 4.320 -0.080 0.000 0.299 100 A C -0.920 176.496 177.584 -0.279 0.000 1.098 100 A CA -0.653 51.272 52.037 -0.187 0.000 0.737 100 A CB 1.509 20.392 19.000 -0.195 0.000 1.312 100 A HN 0.258 nan 8.150 nan 0.000 0.414 101 V N 1.077 120.800 119.914 -0.318 0.000 2.555 101 V HA 0.533 4.606 4.120 -0.080 0.000 0.302 101 V C -0.927 174.978 176.094 -0.316 0.000 1.038 101 V CA -0.502 61.556 62.300 -0.404 0.000 0.887 101 V CB 1.490 32.986 31.823 -0.544 0.000 0.991 101 V HN 0.805 nan 8.190 nan 0.000 0.434 102 L N 4.556 125.573 121.223 -0.344 0.000 2.287 102 L HA 0.885 5.177 4.340 -0.080 0.000 0.287 102 L C 0.098 176.799 176.870 -0.282 0.000 1.022 102 L CA -0.097 54.548 54.840 -0.325 0.000 0.814 102 L CB 1.105 42.910 42.059 -0.424 0.000 1.217 102 L HN 0.771 nan 8.230 nan 0.000 0.420 103 A N 6.536 129.205 122.820 -0.252 0.000 2.318 103 A HA 0.821 5.093 4.320 -0.080 0.000 0.324 103 A C -0.783 176.611 177.584 -0.317 0.000 1.170 103 A CA -0.456 51.333 52.037 -0.413 0.000 0.810 103 A CB 0.528 19.335 19.000 -0.323 0.000 1.198 103 A HN 0.704 nan 8.150 nan 0.000 0.484 104 I N 1.981 122.331 120.570 -0.367 0.000 2.569 104 I HA 0.391 4.513 4.170 -0.080 0.000 0.296 104 I C -0.467 175.569 176.117 -0.136 0.000 1.028 104 I CA -0.664 60.538 61.300 -0.165 0.000 1.082 104 I CB 2.431 40.399 38.000 -0.053 0.000 1.264 104 I HN 0.661 nan 8.210 nan 0.000 0.429 105 N N 4.126 122.798 118.700 -0.046 0.000 2.675 105 N HA 0.319 5.011 4.740 -0.080 0.000 0.254 105 N C -1.010 174.505 175.510 0.008 0.000 1.224 105 N CA -0.345 52.692 53.050 -0.021 0.000 0.777 105 N CB 0.965 39.435 38.487 -0.028 0.000 1.256 105 N HN 0.767 nan 8.380 nan 0.000 0.531 106 T N -1.620 112.943 114.554 0.015 0.000 2.773 106 T HA 0.457 4.759 4.350 -0.080 0.000 0.278 106 T C 0.974 175.653 174.700 -0.036 0.000 1.011 106 T CA -0.445 61.635 62.100 -0.034 0.000 1.014 106 T CB 0.784 69.579 68.868 -0.122 0.000 1.293 106 T HN -0.008 nan 8.240 nan 0.000 0.554 107 S N -0.202 115.455 115.700 -0.072 0.000 2.368 107 S HA -0.034 4.388 4.470 -0.080 0.000 0.224 107 S C 1.861 176.424 174.600 -0.063 0.000 1.029 107 S CA 1.284 59.452 58.200 -0.055 0.000 0.988 107 S CB -0.442 62.719 63.200 -0.064 0.000 0.838 107 S HN 0.774 nan 8.310 nan 0.000 0.462 108 K N 0.250 120.554 120.400 -0.160 0.000 2.167 108 K HA 0.090 4.362 4.320 -0.080 0.000 0.203 108 K C -0.236 176.347 176.600 -0.029 0.000 1.052 108 K CA 0.853 56.998 56.287 -0.238 0.000 0.956 108 K CB 0.102 32.259 32.500 -0.571 0.000 0.735 108 K HN 0.337 nan 8.250 nan 0.000 0.451 109 F N 2.431 122.356 119.950 -0.043 0.000 2.584 109 F HA 0.333 4.812 4.527 -0.080 0.000 0.328 109 F C -2.381 173.384 175.800 -0.059 0.000 1.407 109 F CA -2.540 55.430 58.000 -0.051 0.000 1.145 109 F CB 1.399 40.358 39.000 -0.068 0.000 1.440 109 F HN -0.098 nan 8.300 nan 0.000 0.580 110 P HA -0.018 nan 4.420 nan 0.000 0.278 110 P C -0.015 177.313 177.300 0.047 0.000 1.238 110 P CA -0.007 63.130 63.100 0.062 0.000 0.794 110 P CB 0.849 32.579 31.700 0.050 0.000 0.955 111 N N 0.731 119.441 118.700 0.016 0.000 2.700 111 N HA -0.180 4.512 4.740 -0.080 0.000 0.265 111 N C -0.467 175.039 175.510 -0.007 0.000 0.975 111 N CA 1.002 54.071 53.050 0.031 0.000 0.800 111 N CB -0.688 37.883 38.487 0.140 0.000 0.908 111 N HN 0.558 nan 8.380 nan 0.000 0.551 112 M N 0.971 120.435 119.600 -0.228 0.000 2.436 112 M HA 0.322 4.754 4.480 -0.080 0.000 0.331 112 M C -0.958 175.003 176.300 -0.564 0.000 1.135 112 M CA -0.536 54.636 55.300 -0.213 0.000 0.987 112 M CB 1.363 33.857 32.600 -0.177 0.000 1.687 112 M HN 0.014 nan 8.290 nan 0.000 0.445 113 Y N 3.307 123.609 120.300 0.003 0.000 2.391 113 Y HA 0.610 5.112 4.550 -0.080 0.000 0.341 113 Y C -0.629 175.286 175.900 0.024 0.000 0.965 113 Y CA -0.778 57.345 58.100 0.038 0.000 1.067 113 Y CB 1.367 39.973 38.460 0.244 0.000 1.199 113 Y HN 0.471 nan 8.280 nan 0.000 0.450 114 I N 5.709 126.242 120.570 -0.061 0.000 2.447 114 I HA 0.363 4.485 4.170 -0.080 0.000 0.287 114 I C -2.611 173.354 176.117 -0.253 0.000 1.023 114 I CA -2.328 58.846 61.300 -0.210 0.000 1.083 114 I CB 2.293 39.944 38.000 -0.581 0.000 1.245 114 I HN 0.316 nan 8.210 nan 0.000 0.434 115 P HA 0.064 nan 4.420 nan 0.000 0.286 115 P C 0.584 177.809 177.300 -0.125 0.000 1.321 115 P CA -0.149 62.883 63.100 -0.113 0.000 0.790 115 P CB 1.413 33.189 31.700 0.126 0.000 0.897 116 V N 0.614 120.413 119.914 -0.191 0.000 3.647 116 V HA 0.410 4.482 4.120 -0.080 0.000 0.279 116 V C 0.988 177.117 176.094 0.059 0.000 1.314 116 V CA 0.625 62.875 62.300 -0.083 0.000 1.125 116 V CB -1.068 30.624 31.823 -0.219 0.000 0.907 116 V HN 0.778 nan 8.190 nan 0.000 0.434 117 G N 0.884 109.694 108.800 0.016 0.000 2.512 117 G HA2 -0.319 3.593 3.960 -0.080 0.000 0.240 117 G HA3 -0.319 3.593 3.960 -0.080 0.000 0.240 117 G C -0.183 174.742 174.900 0.042 0.000 1.246 117 G CA 0.303 45.432 45.100 0.048 0.000 0.919 117 G HN 0.915 nan 8.290 nan 0.000 0.577 118 Q N -0.449 119.391 119.800 0.067 0.000 2.337 118 Q HA 0.470 4.762 4.340 -0.080 0.000 0.270 118 Q C -0.235 175.829 176.000 0.106 0.000 1.002 118 Q CA -0.262 55.582 55.803 0.068 0.000 0.888 118 Q CB 0.753 29.532 28.738 0.069 0.000 1.222 118 Q HN 0.692 nan 8.270 nan 0.000 0.400 119 V N 4.285 124.256 119.914 0.096 0.000 2.417 119 V HA 0.445 4.517 4.120 -0.080 0.000 0.291 119 V C -0.051 176.123 176.094 0.133 0.000 1.024 119 V CA -0.490 61.899 62.300 0.148 0.000 0.861 119 V CB 1.511 33.398 31.823 0.108 0.000 0.985 119 V HN 1.005 nan 8.190 nan 0.000 0.436 120 T N 0.595 115.245 114.554 0.161 0.000 2.916 120 T HA 0.558 4.861 4.350 -0.080 0.000 0.292 120 T C -0.474 174.341 174.700 0.191 0.000 1.055 120 T CA -0.790 61.401 62.100 0.152 0.000 1.009 120 T CB 2.033 70.988 68.868 0.145 0.000 1.118 120 T HN 0.611 nan 8.240 nan 0.000 0.497 121 E N 0.935 121.233 120.200 0.164 0.000 2.104 121 E HA 0.139 4.442 4.350 -0.080 0.000 0.278 121 E C -0.448 176.286 176.600 0.223 0.000 1.127 121 E CA -0.365 56.141 56.400 0.177 0.000 0.897 121 E CB 0.287 30.060 29.700 0.121 0.000 1.043 121 E HN 0.742 nan 8.360 nan 0.000 0.410 122 Y N 4.970 125.347 120.300 0.128 0.000 2.347 122 Y HA 0.131 4.633 4.550 -0.080 0.000 0.294 122 Y C 1.271 177.243 175.900 0.120 0.000 1.117 122 Y CA 1.570 59.755 58.100 0.142 0.000 1.184 122 Y CB 0.443 39.037 38.460 0.223 0.000 1.047 122 Y HN 0.810 nan 8.280 nan 0.000 0.546 123 G N 0.556 109.536 108.800 0.300 0.000 2.650 123 G HA2 -0.367 3.545 3.960 -0.080 0.000 0.264 123 G HA3 -0.367 3.545 3.960 -0.080 0.000 0.264 123 G C -0.339 174.692 174.900 0.218 0.000 1.263 123 G CA -0.009 45.211 45.100 0.200 0.000 0.960 123 G HN 0.424 nan 8.290 nan 0.000 0.548 124 F N 1.852 121.842 119.950 0.067 0.000 2.396 124 F HA 0.756 5.235 4.527 -0.080 0.000 0.343 124 F C 0.006 175.867 175.800 0.101 0.000 1.104 124 F CA -0.305 57.728 58.000 0.054 0.000 1.161 124 F CB 1.387 40.390 39.000 0.005 0.000 1.146 124 F HN 0.773 nan 8.300 nan 0.000 0.522 125 L N 6.620 127.199 121.223 -1.073 0.000 2.526 125 L HA 0.352 4.644 4.340 -0.080 0.000 0.263 125 L C -1.756 174.546 176.870 -0.947 0.000 0.943 125 L CA -0.530 53.906 54.840 -0.673 0.000 0.859 125 L CB 1.689 43.417 42.059 -0.551 0.000 1.313 125 L HN 0.664 nan 8.230 nan 0.000 0.406 126 N N 4.468 122.847 118.700 -0.536 0.000 2.415 126 N HA 0.249 4.941 4.740 -0.080 0.000 0.246 126 N C -1.432 173.915 175.510 -0.272 0.000 1.078 126 N CA -0.250 52.614 53.050 -0.310 0.000 0.942 126 N CB 0.844 39.320 38.487 -0.018 0.000 1.140 126 N HN 0.722 nan 8.380 nan 0.000 0.501 127 L N 3.513 124.569 121.223 -0.279 0.000 2.272 127 L HA 0.414 4.706 4.340 -0.080 0.000 0.289 127 L C 1.091 177.866 176.870 -0.157 0.000 1.032 127 L CA 0.180 54.873 54.840 -0.245 0.000 0.810 127 L CB 1.002 42.900 42.059 -0.269 0.000 1.205 127 L HN 0.732 nan 8.230 nan 0.000 0.422 128 G N 3.598 112.317 108.800 -0.135 0.000 2.356 128 G HA2 -0.063 3.849 3.960 -0.080 0.000 0.296 128 G HA3 -0.063 3.849 3.960 -0.080 0.000 0.296 128 G C 0.998 175.857 174.900 -0.067 0.000 1.022 128 G CA 0.691 45.732 45.100 -0.099 0.000 0.961 128 G HN 1.915 nan 8.290 nan 0.000 0.510 129 G N -2.091 106.674 108.800 -0.058 0.000 2.205 129 G HA2 0.040 3.952 3.960 -0.080 0.000 0.261 129 G HA3 0.040 3.952 3.960 -0.080 0.000 0.261 129 G C 0.750 175.638 174.900 -0.021 0.000 0.980 129 G CA 1.557 46.641 45.100 -0.028 0.000 0.632 129 G HN 2.514 nan 8.290 nan 0.000 0.533 130 T N 0.651 115.176 114.554 -0.049 0.000 2.807 130 T HA 0.658 4.960 4.350 -0.080 0.000 0.279 130 T C -2.932 171.729 174.700 -0.065 0.000 0.993 130 T CA -1.737 60.344 62.100 -0.031 0.000 0.970 130 T CB 2.551 71.400 68.868 -0.032 0.000 0.950 130 T HN -0.020 nan 8.240 nan 0.000 0.441 131 P HA 0.267 nan 4.420 nan 0.000 0.264 131 P C -0.864 176.384 177.300 -0.087 0.000 1.193 131 P CA 0.141 63.304 63.100 0.105 0.000 0.763 131 P CB 0.511 32.546 31.700 0.558 0.000 0.810 132 T N 3.410 117.713 114.554 -0.417 0.000 2.971 132 T HA 0.372 4.674 4.350 -0.080 0.000 0.304 132 T C -0.400 174.188 174.700 -0.187 0.000 1.038 132 T CA -0.844 61.121 62.100 -0.225 0.000 1.007 132 T CB 1.673 70.392 68.868 -0.248 0.000 1.055 132 T HN 0.172 nan 8.240 nan 0.000 0.451 133 K N 0.990 121.388 120.400 -0.003 0.000 2.280 133 K HA 0.653 4.925 4.320 -0.080 0.000 0.234 133 K C -0.007 176.641 176.600 0.081 0.000 1.028 133 K CA -1.141 55.192 56.287 0.076 0.000 0.882 133 K CB 0.991 33.579 32.500 0.147 0.000 1.194 133 K HN 0.511 nan 8.250 nan 0.000 0.458 134 R N 0.178 120.752 120.500 0.124 0.000 3.531 134 R HA -0.141 4.151 4.340 -0.080 0.000 0.280 134 R C -0.541 175.846 176.300 0.145 0.000 1.130 134 R CA 0.369 56.554 56.100 0.142 0.000 0.757 134 R CB -1.511 28.888 30.300 0.166 0.000 1.218 134 R HN 0.453 nan 8.270 nan 0.000 0.454 135 M N 1.147 120.838 119.600 0.152 0.000 2.249 135 M HA 0.347 4.779 4.480 -0.080 0.000 0.351 135 M C 0.432 176.879 176.300 0.245 0.000 1.180 135 M CA -0.059 55.346 55.300 0.175 0.000 1.127 135 M CB 0.894 33.574 32.600 0.133 0.000 1.546 135 M HN 0.118 nan 8.290 nan 0.000 0.461 136 L N 3.861 125.229 121.223 0.242 0.000 2.313 136 L HA 0.567 4.859 4.340 -0.080 0.000 0.283 136 L C -0.190 176.796 176.870 0.193 0.000 1.013 136 L CA -0.380 54.610 54.840 0.249 0.000 0.816 136 L CB 1.798 44.010 42.059 0.255 0.000 1.236 136 L HN 0.604 nan 8.230 nan 0.000 0.419 137 M N 4.391 124.065 119.600 0.122 0.000 2.436 137 M HA 0.499 4.931 4.480 -0.080 0.000 0.331 137 M C -1.737 174.500 176.300 -0.105 0.000 1.135 137 M CA -0.457 54.683 55.300 -0.267 0.000 0.987 137 M CB 1.826 34.288 32.600 -0.229 0.000 1.687 137 M HN 0.486 nan 8.290 nan 0.000 0.445 138 Y N 0.914 121.090 120.300 -0.207 0.000 2.534 138 Y HA 0.455 4.957 4.550 -0.080 0.000 0.345 138 Y C -1.034 174.811 175.900 -0.091 0.000 1.031 138 Y CA -1.498 56.551 58.100 -0.085 0.000 1.022 138 Y CB 0.465 38.904 38.460 -0.036 0.000 1.292 138 Y HN 0.681 nan 8.280 nan 0.000 0.459 139 N N 2.170 120.921 118.700 0.086 0.000 2.807 139 N HA 0.367 5.059 4.740 -0.080 0.000 0.259 139 N C -1.913 173.703 175.510 0.176 0.000 1.149 139 N CA 0.016 53.104 53.050 0.063 0.000 1.042 139 N CB 0.105 38.630 38.487 0.064 0.000 1.367 139 N HN 0.546 nan 8.380 nan 0.000 0.516 140 F N 2.294 122.249 119.950 0.008 0.000 2.596 140 F HA 0.395 4.875 4.527 -0.079 0.000 0.311 140 F C -2.254 173.555 175.800 0.015 0.000 1.116 140 F CA -2.324 55.703 58.000 0.044 0.000 0.957 140 F CB 2.205 41.269 39.000 0.106 0.000 1.250 140 F HN 0.194 nan 8.300 nan 0.000 0.444 141 P HA -0.001 nan 4.420 nan 0.000 0.245 141 P C -0.082 177.225 177.300 0.013 0.000 1.670 141 P CA 0.390 63.361 63.100 -0.215 0.000 1.146 141 P CB -0.129 31.367 31.700 -0.340 0.000 1.954 142 T N 2.640 117.311 114.554 0.195 0.000 2.868 142 T HA 0.364 4.666 4.350 -0.080 0.000 0.292 142 T C 0.412 175.217 174.700 0.175 0.000 1.028 142 T CA 0.021 62.283 62.100 0.270 0.000 1.059 142 T CB 0.483 69.535 68.868 0.307 0.000 0.991 142 T HN 0.220 nan 8.240 nan 0.000 0.531 143 R N 0.484 121.094 120.500 0.183 0.000 2.855 143 R HA 0.758 5.050 4.340 -0.080 0.000 0.266 143 R C -0.514 175.912 176.300 0.210 0.000 1.034 143 R CA -0.698 55.506 56.100 0.173 0.000 0.944 143 R CB 0.775 31.171 30.300 0.159 0.000 1.219 143 R HN 0.719 nan 8.270 nan 0.000 0.474 144 A N 0.055 122.971 122.820 0.159 0.000 2.386 144 A HA 0.470 4.742 4.320 -0.080 0.000 0.246 144 A C 1.135 178.767 177.584 0.080 0.000 1.089 144 A CA 0.723 52.842 52.037 0.137 0.000 0.790 144 A CB -0.626 18.417 19.000 0.072 0.000 1.042 144 A HN 1.068 nan 8.150 nan 0.000 0.497 145 G N -0.843 107.947 108.800 -0.016 0.000 2.195 145 G HA2 -0.245 3.667 3.960 -0.080 0.000 0.246 145 G HA3 -0.245 3.667 3.960 -0.080 0.000 0.246 145 G C 0.557 175.489 174.900 0.053 0.000 0.984 145 G CA 0.726 45.735 45.100 -0.152 0.000 0.633 145 G HN 0.797 nan 8.290 nan 0.000 0.525 146 Q N -0.816 119.085 119.800 0.168 0.000 2.217 146 Q HA 0.288 4.580 4.340 -0.080 0.000 0.217 146 Q C 0.924 177.064 176.000 0.233 0.000 0.844 146 Q CA 0.121 56.005 55.803 0.136 0.000 0.957 146 Q CB 1.107 29.823 28.738 -0.037 0.000 1.127 146 Q HN 0.521 nan 8.270 nan 0.000 0.503 147 C N 1.380 120.885 119.300 0.342 0.000 2.642 147 C HA 0.297 4.709 4.460 -0.080 0.000 0.420 147 C C 1.741 176.960 174.990 0.382 0.000 1.349 147 C CA 1.288 60.595 59.018 0.483 0.000 1.821 147 C CB -0.256 27.822 27.740 0.563 0.000 2.637 147 C HN 0.895 nan 8.230 nan 0.000 0.605 148 G N 2.701 111.695 108.800 0.325 0.000 2.195 148 G HA2 -0.125 3.787 3.960 -0.080 0.000 0.246 148 G HA3 -0.125 3.787 3.960 -0.080 0.000 0.246 148 G C 0.500 175.494 174.900 0.156 0.000 0.984 148 G CA 0.201 45.429 45.100 0.212 0.000 0.633 148 G HN 1.326 nan 8.290 nan 0.000 0.525 149 G N -0.558 108.345 108.800 0.172 0.000 2.562 149 G HA2 0.465 4.378 3.960 -0.080 0.000 0.233 149 G HA3 0.465 4.378 3.960 -0.080 0.000 0.233 149 G C 0.199 175.130 174.900 0.051 0.000 1.266 149 G CA 0.546 45.681 45.100 0.059 0.000 0.852 149 G HN 1.111 nan 8.290 nan 0.000 0.581 150 V N 2.961 122.861 119.914 -0.024 0.000 2.350 150 V HA 0.231 4.303 4.120 -0.080 0.000 0.276 150 V C 0.184 176.243 176.094 -0.058 0.000 1.028 150 V CA -0.723 61.565 62.300 -0.021 0.000 0.860 150 V CB 1.134 32.932 31.823 -0.042 0.000 0.990 150 V HN 0.627 nan 8.190 nan 0.000 0.453 151 L N 7.210 128.408 121.223 -0.042 0.000 2.281 151 L HA 0.639 4.931 4.340 -0.080 0.000 0.285 151 L C -0.240 176.597 176.870 -0.055 0.000 1.074 151 L CA 0.792 55.564 54.840 -0.114 0.000 0.817 151 L CB 0.580 42.562 42.059 -0.127 0.000 1.168 151 L HN 0.668 nan 8.230 nan 0.000 0.434 152 M N 3.355 122.910 119.600 -0.075 0.000 2.618 152 M HA 0.604 5.037 4.480 -0.080 0.000 0.281 152 M C -0.567 175.698 176.300 -0.058 0.000 1.267 152 M CA -0.541 54.764 55.300 0.008 0.000 0.845 152 M CB 2.623 35.305 32.600 0.136 0.000 1.732 152 M HN 0.668 nan 8.290 nan 0.000 0.461 153 S N -1.007 114.651 115.700 -0.069 0.000 2.697 153 S HA 0.576 4.998 4.470 -0.080 0.000 0.289 153 S C -0.707 173.739 174.600 -0.256 0.000 1.149 153 S CA -0.868 57.253 58.200 -0.131 0.000 0.850 153 S CB 1.586 64.718 63.200 -0.113 0.000 1.151 153 S HN 0.594 nan 8.310 nan 0.000 0.491 154 T N 1.722 116.132 114.554 -0.241 0.000 2.831 154 T HA 0.442 4.744 4.350 -0.080 0.000 0.291 154 T C 1.421 175.761 174.700 -0.600 0.000 0.981 154 T CA 1.381 63.259 62.100 -0.371 0.000 1.174 154 T CB -0.402 68.364 68.868 -0.172 0.000 0.929 154 T HN 1.818 nan 8.240 nan 0.000 0.532 155 G N 3.538 111.551 108.800 -1.310 0.000 2.168 155 G HA2 -0.271 3.641 3.960 -0.080 0.000 0.257 155 G HA3 -0.271 3.641 3.960 -0.080 0.000 0.257 155 G C -0.058 174.503 174.900 -0.565 0.000 0.997 155 G CA 0.319 44.814 45.100 -1.008 0.000 0.708 155 G HN 0.681 nan 8.290 nan 0.000 0.520 156 K N -0.606 119.399 120.400 -0.660 0.000 2.482 156 K HA 0.584 4.856 4.320 -0.080 0.000 0.251 156 K C -0.740 175.906 176.600 0.075 0.000 0.936 156 K CA -0.957 55.265 56.287 -0.108 0.000 0.791 156 K CB 3.161 35.613 32.500 -0.080 0.000 1.213 156 K HN 0.003 nan 8.250 nan 0.000 0.428 157 V N 5.167 125.202 119.914 0.202 0.000 2.333 157 V HA 0.166 4.238 4.120 -0.080 0.000 0.274 157 V C 0.893 177.051 176.094 0.106 0.000 1.028 157 V CA -0.340 62.063 62.300 0.172 0.000 0.851 157 V CB 0.761 32.684 31.823 0.166 0.000 1.000 157 V HN 0.743 nan 8.190 nan 0.000 0.456 158 L N 3.977 125.242 121.223 0.070 0.000 2.202 158 L HA 0.519 4.811 4.340 -0.080 0.000 0.205 158 L C 1.166 178.088 176.870 0.087 0.000 1.083 158 L CA 0.982 55.860 54.840 0.062 0.000 0.790 158 L CB -0.036 42.042 42.059 0.033 0.000 0.942 158 L HN 0.787 nan 8.230 nan 0.000 0.452 159 G N -0.679 108.175 108.800 0.090 0.000 2.342 159 G HA2 0.404 4.316 3.960 -0.080 0.000 0.297 159 G HA3 0.404 4.316 3.960 -0.080 0.000 0.297 159 G C -1.912 173.059 174.900 0.117 0.000 1.313 159 G CA -0.600 44.574 45.100 0.124 0.000 0.830 159 G HN -0.217 nan 8.290 nan 0.000 0.506 160 I N 0.712 121.368 120.570 0.143 0.000 2.465 160 I HA 0.306 4.428 4.170 -0.080 0.000 0.291 160 I C -0.192 176.046 176.117 0.200 0.000 1.014 160 I CA -0.798 60.588 61.300 0.144 0.000 1.093 160 I CB 1.480 39.550 38.000 0.116 0.000 1.267 160 I HN 0.726 nan 8.210 nan 0.000 0.431 161 H N 5.479 124.637 119.070 0.146 0.000 2.975 161 H HA 0.256 4.763 4.556 -0.080 0.000 0.303 161 H C 0.667 176.125 175.328 0.215 0.000 1.023 161 H CA 0.324 56.499 56.048 0.212 0.000 1.473 161 H CB 0.892 30.776 29.762 0.202 0.000 1.498 161 H HN 0.373 nan 8.280 nan 0.000 0.549 162 V N 1.872 121.682 119.914 -0.174 0.000 3.432 162 V HA 0.611 4.683 4.120 -0.080 0.000 0.298 162 V C 0.740 176.842 176.094 0.013 0.000 1.464 162 V CA 0.586 62.914 62.300 0.047 0.000 1.046 162 V CB 0.094 31.970 31.823 0.088 0.000 0.887 162 V HN 0.901 nan 8.190 nan 0.000 0.441 163 G N -1.467 107.146 108.800 -0.312 0.000 2.342 163 G HA2 0.661 4.573 3.960 -0.080 0.000 0.297 163 G HA3 0.661 4.573 3.960 -0.080 0.000 0.297 163 G C -0.653 174.257 174.900 0.016 0.000 1.313 163 G CA 0.170 45.218 45.100 -0.087 0.000 0.830 163 G HN 1.237 nan 8.290 nan 0.000 0.506 164 G N -1.271 107.622 108.800 0.155 0.000 2.523 164 G HA2 0.564 4.476 3.960 -0.080 0.000 0.291 164 G HA3 0.564 4.476 3.960 -0.080 0.000 0.291 164 G C -0.613 174.380 174.900 0.154 0.000 1.450 164 G CA 0.292 45.519 45.100 0.211 0.000 0.790 164 G HN 1.435 nan 8.290 nan 0.000 0.496 165 N N -1.097 117.684 118.700 0.135 0.000 2.291 165 N HA 0.408 5.100 4.740 -0.080 0.000 0.244 165 N C 1.312 176.771 175.510 -0.086 0.000 1.216 165 N CA 0.737 53.829 53.050 0.071 0.000 0.879 165 N CB 1.150 39.736 38.487 0.165 0.000 1.167 165 N HN 1.948 nan 8.380 nan 0.000 0.515 166 G N 0.071 108.786 108.800 -0.143 0.000 2.241 166 G HA2 -0.329 3.583 3.960 -0.080 0.000 0.244 166 G HA3 -0.329 3.583 3.960 -0.080 0.000 0.244 166 G C 0.665 175.251 174.900 -0.522 0.000 0.998 166 G CA 0.595 45.487 45.100 -0.346 0.000 0.621 166 G HN 0.520 nan 8.290 nan 0.000 0.519 167 H N -0.075 118.994 119.070 -0.003 0.000 2.735 167 H HA 0.253 4.761 4.556 -0.080 0.000 0.250 167 H C 1.224 176.506 175.328 -0.077 0.000 0.948 167 H CA 0.969 56.995 56.048 -0.037 0.000 1.137 167 H CB 0.560 30.311 29.762 -0.018 0.000 1.440 167 H HN 0.537 nan 8.280 nan 0.000 0.444 168 Q N 0.309 120.092 119.800 -0.029 0.000 2.351 168 Q HA 0.601 4.893 4.340 -0.080 0.000 0.273 168 Q C -0.139 175.551 176.000 -0.517 0.000 1.077 168 Q CA -0.913 54.697 55.803 -0.322 0.000 0.843 168 Q CB 3.031 31.479 28.738 -0.485 0.000 1.367 168 Q HN 0.236 nan 8.270 nan 0.000 0.449 169 G N 0.470 108.767 108.800 -0.839 0.000 2.498 169 G HA2 0.759 4.671 3.960 -0.080 0.000 0.312 169 G HA3 0.759 4.671 3.960 -0.080 0.000 0.312 169 G C -1.513 172.496 174.900 -1.486 0.000 1.230 169 G CA -0.409 44.284 45.100 -0.678 0.000 0.968 169 G HN 0.379 nan 8.290 nan 0.000 0.481 170 F N -0.117 119.501 119.950 -0.553 0.000 2.565 170 F HA 0.627 5.106 4.527 -0.081 0.000 0.313 170 F C 0.365 176.062 175.800 -0.172 0.000 1.091 170 F CA -0.687 57.049 58.000 -0.440 0.000 0.915 170 F CB 2.942 41.713 39.000 -0.381 0.000 1.208 170 F HN 0.340 nan 8.300 nan 0.000 0.453 171 S N 1.140 116.988 115.700 0.246 0.000 2.513 171 S HA 0.777 5.199 4.470 -0.080 0.000 0.299 171 S C -0.606 174.106 174.600 0.187 0.000 1.087 171 S CA -0.770 57.583 58.200 0.255 0.000 1.012 171 S CB 1.789 65.194 63.200 0.343 0.000 1.044 171 S HN 0.749 nan 8.310 nan 0.000 0.485 172 A N 2.142 125.047 122.820 0.143 0.000 2.409 172 A HA 0.657 4.929 4.320 -0.080 0.000 0.267 172 A C 0.532 178.218 177.584 0.171 0.000 1.127 172 A CA -0.435 51.681 52.037 0.132 0.000 0.795 172 A CB -0.196 18.861 19.000 0.095 0.000 1.061 172 A HN 1.032 nan 8.150 nan 0.000 0.502 173 A N 2.066 124.994 122.820 0.180 0.000 2.462 173 A HA 0.460 4.732 4.320 -0.080 0.000 0.243 173 A C -0.147 177.562 177.584 0.207 0.000 1.076 173 A CA -0.149 51.988 52.037 0.167 0.000 0.773 173 A CB 0.003 19.084 19.000 0.135 0.000 1.010 173 A HN 1.079 nan 8.150 nan 0.000 0.493 174 L N 3.682 125.004 121.223 0.165 0.000 2.297 174 L HA 0.405 4.697 4.340 -0.080 0.000 0.277 174 L C -0.489 176.418 176.870 0.061 0.000 1.040 174 L CA 0.141 55.117 54.840 0.227 0.000 0.867 174 L CB 0.161 42.357 42.059 0.229 0.000 1.244 174 L HN 0.606 nan 8.230 nan 0.000 0.433 175 L N 3.717 124.761 121.223 -0.299 0.000 2.334 175 L HA 0.359 4.652 4.340 -0.080 0.000 0.277 175 L C 1.546 178.159 176.870 -0.428 0.000 1.075 175 L CA -0.535 53.992 54.840 -0.523 0.000 0.804 175 L CB 1.131 42.646 42.059 -0.907 0.000 1.174 175 L HN 0.559 nan 8.230 nan 0.000 0.438 176 K N 1.313 121.617 120.400 -0.159 0.000 2.074 176 K HA -0.207 4.066 4.320 -0.080 0.000 0.209 176 K C 1.973 178.550 176.600 -0.039 0.000 1.048 176 K CA 1.720 58.005 56.287 -0.003 0.000 0.926 176 K CB -0.068 32.433 32.500 0.001 0.000 0.713 176 K HN 0.755 nan 8.250 nan 0.000 0.444 177 H N -1.649 117.306 119.070 -0.192 0.000 2.546 177 H HA -0.103 4.405 4.556 -0.080 0.000 0.277 177 H C 0.905 176.156 175.328 -0.128 0.000 1.004 177 H CA 0.683 56.644 56.048 -0.146 0.000 1.231 177 H CB -0.142 29.546 29.762 -0.124 0.000 1.382 177 H HN 0.225 nan 8.280 nan 0.000 0.580 178 Y N 0.561 120.479 120.300 -0.637 0.000 2.509 178 Y HA 0.017 4.517 4.550 -0.083 0.000 0.293 178 Y C 0.772 176.090 175.900 -0.970 0.000 1.133 178 Y CA 0.087 57.666 58.100 -0.868 0.000 1.283 178 Y CB -0.302 37.436 38.460 -1.205 0.000 1.001 178 Y HN 0.145 nan 8.280 nan 0.000 0.555 179 F N -0.459 119.469 119.950 -0.036 0.000 2.805 179 F HA 0.307 4.779 4.527 -0.091 0.000 0.317 179 F C -0.040 175.646 175.800 -0.191 0.000 1.146 179 F CA -0.754 57.182 58.000 -0.106 0.000 1.265 179 F CB -0.423 38.536 39.000 -0.067 0.000 0.992 179 F HN -0.190 nan 8.300 nan 0.000 0.511 180 N N 0.000 118.677 118.700 -0.038 0.000 1.763 180 N HA 0.000 4.692 4.740 -0.080 0.000 0.220 180 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 180 N CB 0.000 38.447 38.487 -0.067 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667