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 1uiw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N 2.882 124.121 121.223 0.025 0.000 2.313 2 L HA 0.514 4.855 4.340 0.002 0.000 0.282 2 L C 0.889 177.772 176.870 0.023 0.000 1.092 2 L CA 0.059 54.921 54.840 0.037 0.000 0.831 2 L CB 1.428 43.527 42.059 0.068 0.000 1.159 2 L HN 0.911 nan 8.230 nan 0.000 0.442 3 S N 3.087 118.796 115.700 0.016 0.000 2.624 3 S HA 0.309 4.780 4.470 0.002 0.000 0.263 3 S C -1.803 172.800 174.600 0.006 0.000 1.287 3 S CA -1.095 57.109 58.200 0.008 0.000 0.990 3 S CB 1.101 64.303 63.200 0.003 0.000 0.950 3 S HN 0.393 nan 8.310 nan 0.000 0.561 4 P HA -0.060 nan 4.420 nan 0.000 0.215 4 P C 1.626 178.922 177.300 -0.005 0.000 1.153 4 P CA 1.969 65.068 63.100 -0.002 0.000 0.853 4 P CB -0.282 31.417 31.700 -0.002 0.000 0.788 5 A N -0.042 122.775 122.820 -0.005 0.000 1.883 5 A HA -0.247 4.074 4.320 0.002 0.000 0.217 5 A C 2.042 179.621 177.584 -0.009 0.000 1.186 5 A CA 2.144 54.177 52.037 -0.007 0.000 0.624 5 A CB -1.475 17.520 19.000 -0.008 0.000 0.822 5 A HN 0.107 nan 8.150 nan 0.000 0.444 6 D N -0.122 120.276 120.400 -0.003 0.000 2.104 6 D HA -0.160 4.482 4.640 0.002 0.000 0.194 6 D C 1.940 178.228 176.300 -0.019 0.000 0.994 6 D CA 1.642 55.643 54.000 0.001 0.000 0.830 6 D CB -0.303 40.511 40.800 0.023 0.000 0.959 6 D HN 0.527 nan 8.370 nan 0.000 0.452 7 K N 0.049 120.438 120.400 -0.019 0.000 2.057 7 K HA -0.074 4.247 4.320 0.002 0.000 0.207 7 K C 2.259 178.826 176.600 -0.054 0.000 1.049 7 K CA 1.239 57.500 56.287 -0.043 0.000 0.931 7 K CB -0.220 32.267 32.500 -0.021 0.000 0.714 7 K HN 0.042 nan 8.250 nan 0.000 0.440 8 T N 1.223 115.758 114.554 -0.031 0.000 2.708 8 T HA -0.129 4.222 4.350 0.002 0.000 0.266 8 T C 1.507 176.193 174.700 -0.023 0.000 1.037 8 T CA 1.660 63.746 62.100 -0.024 0.000 1.146 8 T CB -0.389 68.470 68.868 -0.014 0.000 0.865 8 T HN 0.343 nan 8.240 nan 0.000 0.435 9 N N 0.388 119.074 118.700 -0.023 0.000 2.120 9 N HA -0.081 4.660 4.740 0.002 0.000 0.188 9 N C 1.860 177.358 175.510 -0.020 0.000 1.024 9 N CA 0.872 53.914 53.050 -0.014 0.000 0.852 9 N CB -0.212 38.267 38.487 -0.013 0.000 1.003 9 N HN 0.119 nan 8.380 nan 0.000 0.424 10 V N 1.605 121.475 119.914 -0.074 0.000 2.358 10 V HA -0.212 3.909 4.120 0.002 0.000 0.246 10 V C 2.064 178.099 176.094 -0.099 0.000 1.047 10 V CA 1.597 63.802 62.300 -0.159 0.000 1.035 10 V CB -0.371 31.193 31.823 -0.432 0.000 0.658 10 V HN 0.269 nan 8.190 nan 0.000 0.452 11 K N 0.137 120.487 120.400 -0.084 0.000 2.057 11 K HA -0.112 4.209 4.320 0.002 0.000 0.207 11 K C 2.312 178.935 176.600 0.038 0.000 1.049 11 K CA 1.427 57.702 56.287 -0.020 0.000 0.931 11 K CB -0.388 32.093 32.500 -0.031 0.000 0.714 11 K HN 0.475 nan 8.250 nan 0.000 0.440 12 A N 1.536 124.371 122.820 0.026 0.000 1.877 12 A HA -0.114 4.208 4.320 0.002 0.000 0.216 12 A C 2.374 179.998 177.584 0.065 0.000 1.186 12 A CA 1.880 53.940 52.037 0.037 0.000 0.620 12 A CB -0.687 18.328 19.000 0.025 0.000 0.822 12 A HN 0.330 nan 8.150 nan 0.000 0.443 13 A N -1.727 121.147 122.820 0.091 0.000 1.873 13 A HA -0.163 4.158 4.320 0.002 0.000 0.215 13 A C 2.158 179.846 177.584 0.173 0.000 1.186 13 A CA 1.266 53.385 52.037 0.136 0.000 0.616 13 A CB -0.898 18.206 19.000 0.173 0.000 0.823 13 A HN 0.815 nan 8.150 nan 0.000 0.442 14 W N 0.769 122.067 121.300 -0.003 0.000 2.425 14 W HA -0.103 4.559 4.660 0.002 0.000 0.277 14 W C 2.045 178.569 176.519 0.008 0.000 1.231 14 W CA 1.186 58.534 57.345 0.005 0.000 1.248 14 W CB -0.207 29.227 29.460 -0.043 0.000 1.117 14 W HN 0.414 nan 8.180 nan 0.000 0.568 15 G N 0.732 109.588 108.800 0.092 0.000 2.418 15 G HA2 -0.264 3.698 3.960 0.002 0.000 0.217 15 G HA3 -0.264 3.698 3.960 0.002 0.000 0.217 15 G C 1.580 176.454 174.900 -0.043 0.000 1.158 15 G CA 0.657 45.765 45.100 0.014 0.000 0.771 15 G HN -0.011 nan 8.290 nan 0.000 0.545 16 K N 0.410 120.798 120.400 -0.021 0.000 2.211 16 K HA 0.036 4.357 4.320 0.002 0.000 0.203 16 K C 2.632 179.198 176.600 -0.056 0.000 1.050 16 K CA 0.394 56.671 56.287 -0.017 0.000 0.945 16 K CB -0.649 31.864 32.500 0.022 0.000 0.732 16 K HN 0.281 nan 8.250 nan 0.000 0.451 17 V N 0.391 120.213 119.914 -0.153 0.000 2.287 17 V HA -0.233 3.889 4.120 0.002 0.000 0.248 17 V C 1.869 177.779 176.094 -0.308 0.000 1.053 17 V CA 1.894 64.016 62.300 -0.296 0.000 1.027 17 V CB -1.208 30.182 31.823 -0.722 0.000 0.646 17 V HN 0.590 nan 8.190 nan 0.000 0.447 18 G N 0.105 108.726 108.800 -0.298 0.000 2.622 18 G HA2 -0.353 3.608 3.960 0.002 0.000 0.307 18 G HA3 -0.353 3.608 3.960 0.002 0.000 0.307 18 G C 1.021 175.763 174.900 -0.263 0.000 1.226 18 G CA 0.730 45.704 45.100 -0.211 0.000 0.997 18 G HN 1.296 nan 8.290 nan 0.000 0.551 19 A N -0.800 121.862 122.820 -0.263 0.000 2.235 19 A HA 0.278 4.599 4.320 0.002 0.000 0.208 19 A C 1.645 178.945 177.584 -0.472 0.000 1.172 19 A CA 1.579 53.423 52.037 -0.321 0.000 0.786 19 A CB -0.411 18.411 19.000 -0.297 0.000 0.804 19 A HN 0.691 nan 8.150 nan 0.000 0.479 20 H N -0.897 117.874 119.070 -0.498 0.000 2.539 20 H HA 0.205 4.762 4.556 0.002 0.000 0.267 20 H C 2.309 177.094 175.328 -0.904 0.000 0.982 20 H CA 0.646 56.223 56.048 -0.786 0.000 1.146 20 H CB 0.010 29.011 29.762 -1.269 0.000 1.382 20 H HN 0.563 nan 8.280 nan 0.000 0.577 21 A N 1.139 123.630 122.820 -0.548 0.000 1.903 21 A HA -0.207 4.114 4.320 0.002 0.000 0.219 21 A C 2.773 180.255 177.584 -0.170 0.000 1.191 21 A CA 1.914 53.707 52.037 -0.406 0.000 0.638 21 A CB -1.221 17.626 19.000 -0.256 0.000 0.823 21 A HN 0.466 nan 8.150 nan 0.000 0.451 22 G N -0.780 107.941 108.800 -0.131 0.000 2.459 22 G HA2 -0.299 3.662 3.960 0.002 0.000 0.217 22 G HA3 -0.299 3.662 3.960 0.002 0.000 0.217 22 G C 1.496 176.381 174.900 -0.026 0.000 1.183 22 G CA 1.167 46.238 45.100 -0.048 0.000 0.776 22 G HN 0.703 nan 8.290 nan 0.000 0.552 23 E N -0.566 119.593 120.200 -0.068 0.000 2.085 23 E HA -0.208 4.144 4.350 0.002 0.000 0.194 23 E C 2.184 178.870 176.600 0.143 0.000 0.994 23 E CA 1.098 57.508 56.400 0.018 0.000 0.801 23 E CB -0.231 29.475 29.700 0.011 0.000 0.743 23 E HN 0.505 nan 8.360 nan 0.000 0.453 24 Y N 0.031 120.284 120.300 -0.079 0.000 2.293 24 Y HA 0.028 4.579 4.550 0.002 0.000 0.291 24 Y C 2.521 178.419 175.900 -0.002 0.000 1.137 24 Y CA 0.906 58.956 58.100 -0.084 0.000 1.202 24 Y CB -1.265 37.096 38.460 -0.165 0.000 0.990 24 Y HN 0.163 nan 8.280 nan 0.000 0.537 25 G N -0.171 108.730 108.800 0.168 0.000 2.421 25 G HA2 -0.206 3.756 3.960 0.002 0.000 0.216 25 G HA3 -0.206 3.756 3.960 0.002 0.000 0.216 25 G C 1.982 176.923 174.900 0.068 0.000 1.171 25 G CA 1.253 46.422 45.100 0.116 0.000 0.775 25 G HN 0.444 nan 8.290 nan 0.000 0.543 26 A N 0.685 123.547 122.820 0.070 0.000 1.902 26 A HA -0.042 4.279 4.320 0.002 0.000 0.217 26 A C 2.159 179.780 177.584 0.061 0.000 1.181 26 A CA 2.055 54.130 52.037 0.063 0.000 0.623 26 A CB -0.502 18.530 19.000 0.055 0.000 0.818 26 A HN 0.498 nan 8.150 nan 0.000 0.443 27 E N -0.052 120.196 120.200 0.081 0.000 2.051 27 E HA -0.153 4.199 4.350 0.002 0.000 0.192 27 E C 2.143 178.760 176.600 0.030 0.000 0.991 27 E CA 1.159 57.604 56.400 0.076 0.000 0.799 27 E CB -0.294 29.468 29.700 0.103 0.000 0.748 27 E HN 0.519 nan 8.360 nan 0.000 0.449 28 A N 1.114 123.948 122.820 0.023 0.000 1.908 28 A HA -0.182 4.139 4.320 0.002 0.000 0.218 28 A C 2.229 179.758 177.584 -0.093 0.000 1.181 28 A CA 1.395 53.422 52.037 -0.017 0.000 0.627 28 A CB -0.747 18.264 19.000 0.020 0.000 0.818 28 A HN 0.327 nan 8.150 nan 0.000 0.445 29 L N -0.949 120.196 121.223 -0.129 0.000 1.989 29 L HA -0.244 4.097 4.340 0.002 0.000 0.211 29 L C 2.707 179.328 176.870 -0.415 0.000 1.071 29 L CA 2.043 56.666 54.840 -0.362 0.000 0.749 29 L CB -0.565 41.355 42.059 -0.233 0.000 0.890 29 L HN 0.591 nan 8.230 nan 0.000 0.431 30 E N 0.309 120.470 120.200 -0.064 0.000 2.058 30 E HA -0.247 4.104 4.350 0.002 0.000 0.194 30 E C 2.362 178.983 176.600 0.035 0.000 0.997 30 E CA 1.180 57.639 56.400 0.099 0.000 0.801 30 E CB 0.071 29.867 29.700 0.159 0.000 0.746 30 E HN 0.341 nan 8.360 nan 0.000 0.450 31 R N 0.012 120.503 120.500 -0.016 0.000 2.103 31 R HA -0.179 4.163 4.340 0.002 0.000 0.242 31 R C 2.546 178.829 176.300 -0.029 0.000 1.142 31 R CA 1.882 57.965 56.100 -0.028 0.000 0.960 31 R CB -0.391 29.884 30.300 -0.041 0.000 0.858 31 R HN 0.363 nan 8.270 nan 0.000 0.439 32 M N -0.008 119.550 119.600 -0.071 0.000 2.099 32 M HA -0.139 4.342 4.480 0.002 0.000 0.262 32 M C 1.399 177.730 176.300 0.052 0.000 1.067 32 M CA 1.732 57.038 55.300 0.011 0.000 1.124 32 M CB 0.003 32.506 32.600 -0.162 0.000 1.353 32 M HN 0.010 nan 8.290 nan 0.000 0.410 33 F N 0.771 120.765 119.950 0.073 0.000 2.171 33 F HA -0.156 4.372 4.527 0.001 0.000 0.300 33 F C 2.073 177.894 175.800 0.036 0.000 1.090 33 F CA 1.202 59.236 58.000 0.057 0.000 1.293 33 F CB -1.043 37.966 39.000 0.015 0.000 1.013 33 F HN 0.152 nan 8.300 nan 0.000 0.486 34 L N -1.428 119.897 121.223 0.170 0.000 2.095 34 L HA -0.119 4.222 4.340 0.002 0.000 0.204 34 L C 2.336 179.181 176.870 -0.042 0.000 1.080 34 L CA 1.150 56.027 54.840 0.061 0.000 0.759 34 L CB -0.828 41.250 42.059 0.032 0.000 0.914 34 L HN 0.007 nan 8.230 nan 0.000 0.439 35 S N -0.643 114.963 115.700 -0.156 0.000 2.414 35 S HA 0.047 4.518 4.470 0.002 0.000 0.227 35 S C 0.340 174.546 174.600 -0.656 0.000 1.022 35 S CA 0.778 58.690 58.200 -0.480 0.000 0.958 35 S CB 0.036 62.786 63.200 -0.749 0.000 0.797 35 S HN 0.181 nan 8.310 nan 0.000 0.493 36 F N 1.368 121.369 119.950 0.084 0.000 2.550 36 F HA 0.384 4.912 4.527 0.001 0.000 0.348 36 F C -2.112 173.762 175.800 0.123 0.000 1.219 36 F CA -2.610 55.444 58.000 0.089 0.000 1.203 36 F CB 1.083 40.131 39.000 0.079 0.000 1.436 36 F HN -0.047 nan 8.300 nan 0.000 0.541 37 P HA -0.162 nan 4.420 nan 0.000 0.221 37 P C 1.625 179.041 177.300 0.193 0.000 1.145 37 P CA 1.517 64.727 63.100 0.184 0.000 0.795 37 P CB -0.221 31.544 31.700 0.109 0.000 0.775 38 T N -2.648 112.024 114.554 0.197 0.000 2.929 38 T HA -0.153 4.198 4.350 0.002 0.000 0.271 38 T C 1.740 176.573 174.700 0.222 0.000 1.085 38 T CA 1.994 64.191 62.100 0.162 0.000 1.125 38 T CB -1.810 67.144 68.868 0.143 0.000 0.874 38 T HN 0.277 nan 8.240 nan 0.000 0.494 39 T N 0.149 114.902 114.554 0.331 0.000 2.962 39 T HA 0.026 4.377 4.350 0.002 0.000 0.270 39 T C 1.782 176.832 174.700 0.585 0.000 1.088 39 T CA 0.703 63.092 62.100 0.483 0.000 1.127 39 T CB -0.490 68.627 68.868 0.416 0.000 0.883 39 T HN 0.478 nan 8.240 nan 0.000 0.493 40 K N 1.386 122.027 120.400 0.402 0.000 2.280 40 K HA -0.070 4.251 4.320 0.002 0.000 0.202 40 K C 2.572 179.244 176.600 0.119 0.000 1.047 40 K CA 1.586 57.993 56.287 0.199 0.000 0.942 40 K CB -0.510 32.014 32.500 0.040 0.000 0.739 40 K HN 0.695 nan 8.250 nan 0.000 0.457 41 T N -1.738 112.831 114.554 0.026 0.000 2.977 41 T HA -0.152 4.199 4.350 0.002 0.000 0.271 41 T C 1.437 175.948 174.700 -0.315 0.000 1.105 41 T CA 0.877 62.864 62.100 -0.187 0.000 1.116 41 T CB -0.295 68.371 68.868 -0.338 0.000 0.878 41 T HN 0.190 nan 8.240 nan 0.000 0.509 42 Y N -0.082 120.241 120.300 0.038 0.000 2.511 42 Y HA 0.419 4.970 4.550 0.002 0.000 0.279 42 Y C 0.558 176.152 175.900 -0.510 0.000 1.157 42 Y CA -0.838 57.134 58.100 -0.213 0.000 1.300 42 Y CB 0.045 38.344 38.460 -0.267 0.000 1.052 42 Y HN 0.256 nan 8.280 nan 0.000 0.529 43 F N 0.128 120.055 119.950 -0.038 0.000 2.818 43 F HA 0.340 4.868 4.527 0.002 0.000 0.369 43 F C -1.720 173.966 175.800 -0.189 0.000 1.327 43 F CA -2.021 55.796 58.000 -0.306 0.000 1.211 43 F CB 0.470 39.100 39.000 -0.616 0.000 1.036 43 F HN -0.109 nan 8.300 nan 0.000 0.510 44 P HA -0.174 nan 4.420 nan 0.000 0.226 44 P C 1.209 178.601 177.300 0.153 0.000 1.153 44 P CA 1.497 64.651 63.100 0.090 0.000 0.777 44 P CB -0.170 31.565 31.700 0.058 0.000 0.794 45 H N -2.730 116.391 119.070 0.085 0.000 2.547 45 H HA 0.167 4.724 4.556 0.002 0.000 0.266 45 H C -0.029 175.507 175.328 0.346 0.000 0.988 45 H CA -0.379 55.768 56.048 0.165 0.000 1.147 45 H CB -0.740 29.105 29.762 0.138 0.000 1.365 45 H HN 0.008 nan 8.280 nan 0.000 0.589 46 F N 2.050 121.838 119.950 -0.269 0.000 2.425 46 F HA 0.219 4.747 4.527 0.003 0.000 0.331 46 F C 0.424 176.155 175.800 -0.115 0.000 1.085 46 F CA -1.913 55.968 58.000 -0.198 0.000 1.028 46 F CB 1.350 40.227 39.000 -0.204 0.000 1.177 46 F HN -0.023 nan 8.300 nan 0.000 0.487 47 D N 3.018 123.436 120.400 0.031 0.000 2.338 47 D HA 0.124 4.765 4.640 0.002 0.000 0.255 47 D C 0.451 176.750 176.300 -0.001 0.000 1.237 47 D CA 0.261 54.259 54.000 -0.003 0.000 0.883 47 D CB 0.480 41.258 40.800 -0.036 0.000 1.087 47 D HN 0.496 nan 8.370 nan 0.000 0.485 48 L N 2.444 123.652 121.223 -0.024 0.000 2.629 48 L HA 0.115 4.457 4.340 0.002 0.000 0.230 48 L C 0.858 177.727 176.870 -0.000 0.000 1.151 48 L CA -0.270 54.531 54.840 -0.065 0.000 0.924 48 L CB -0.288 41.631 42.059 -0.232 0.000 1.137 48 L HN 0.206 nan 8.230 nan 0.000 0.457 49 S N -0.573 115.135 115.700 0.013 0.000 2.558 49 S HA -0.101 4.371 4.470 0.002 0.000 0.287 49 S C 0.266 174.913 174.600 0.078 0.000 1.321 49 S CA -0.109 58.118 58.200 0.045 0.000 1.048 49 S CB 0.052 63.269 63.200 0.028 0.000 0.844 49 S HN 0.336 nan 8.310 nan 0.000 0.512 50 H N 0.824 119.911 119.070 0.028 0.000 3.094 50 H HA 0.311 4.868 4.556 0.002 0.000 0.320 50 H C 1.392 176.737 175.328 0.028 0.000 1.000 50 H CA 1.491 57.561 56.048 0.036 0.000 1.413 50 H CB -0.234 29.545 29.762 0.029 0.000 1.405 50 H HN 0.827 nan 8.280 nan 0.000 0.586 51 G N 3.099 111.596 108.800 -0.505 0.000 2.179 51 G HA2 -0.335 3.626 3.960 0.002 0.000 0.260 51 G HA3 -0.335 3.626 3.960 0.002 0.000 0.260 51 G C 0.477 175.293 174.900 -0.141 0.000 0.977 51 G CA 0.458 45.351 45.100 -0.345 0.000 0.641 51 G HN 0.988 nan 8.290 nan 0.000 0.533 52 S N 0.354 116.001 115.700 -0.088 0.000 2.593 52 S HA 0.446 4.917 4.470 0.002 0.000 0.300 52 S C 1.976 176.531 174.600 -0.075 0.000 1.267 52 S CA 0.746 58.907 58.200 -0.065 0.000 1.065 52 S CB 0.857 64.031 63.200 -0.043 0.000 0.807 52 S HN 1.771 nan 8.310 nan 0.000 0.499 53 A N 4.747 127.516 122.820 -0.085 0.000 1.908 53 A HA -0.157 4.164 4.320 0.002 0.000 0.218 53 A C 2.184 179.695 177.584 -0.122 0.000 1.181 53 A CA 1.919 53.905 52.037 -0.085 0.000 0.627 53 A CB -0.799 18.154 19.000 -0.078 0.000 0.818 53 A HN 0.963 nan 8.150 nan 0.000 0.445 54 Q N -0.686 118.975 119.800 -0.231 0.000 2.084 54 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 54 Q C 2.127 177.968 176.000 -0.264 0.000 0.978 54 Q CA 1.590 57.118 55.803 -0.457 0.000 0.844 54 Q CB -0.309 27.820 28.738 -1.016 0.000 0.898 54 Q HN 0.500 nan 8.270 nan 0.000 0.426 55 V N 1.217 121.090 119.914 -0.067 0.000 2.358 55 V HA -0.248 3.873 4.120 0.002 0.000 0.246 55 V C 2.144 178.322 176.094 0.140 0.000 1.047 55 V CA 1.511 63.918 62.300 0.178 0.000 1.035 55 V CB -0.444 31.497 31.823 0.195 0.000 0.658 55 V HN 0.274 nan 8.190 nan 0.000 0.452 56 K N 0.551 120.979 120.400 0.047 0.000 2.032 56 K HA -0.157 4.164 4.320 0.002 0.000 0.209 56 K C 2.264 178.897 176.600 0.055 0.000 1.048 56 K CA 1.735 58.042 56.287 0.034 0.000 0.927 56 K CB -1.050 31.447 32.500 -0.006 0.000 0.712 56 K HN 0.549 nan 8.250 nan 0.000 0.441 57 G N 0.436 109.268 108.800 0.053 0.000 2.421 57 G HA2 -0.307 3.654 3.960 0.002 0.000 0.216 57 G HA3 -0.307 3.654 3.960 0.002 0.000 0.216 57 G C 1.516 176.517 174.900 0.168 0.000 1.171 57 G CA 1.321 46.470 45.100 0.082 0.000 0.775 57 G HN 0.406 nan 8.290 nan 0.000 0.543 58 H N 0.788 119.951 119.070 0.155 0.000 2.389 58 H HA 0.040 4.597 4.556 0.002 0.000 0.299 58 H C 2.658 178.095 175.328 0.183 0.000 1.081 58 H CA 1.696 57.892 56.048 0.247 0.000 1.345 58 H CB -0.558 29.477 29.762 0.454 0.000 1.393 58 H HN 0.225 nan 8.280 nan 0.000 0.520 59 G N 0.207 109.042 108.800 0.059 0.000 2.442 59 G HA2 -0.320 3.642 3.960 0.002 0.000 0.219 59 G HA3 -0.320 3.642 3.960 0.002 0.000 0.219 59 G C 1.770 176.674 174.900 0.006 0.000 1.141 59 G CA 1.040 46.139 45.100 -0.002 0.000 0.763 59 G HN 0.350 nan 8.290 nan 0.000 0.554 60 K N 0.862 121.280 120.400 0.031 0.000 2.057 60 K HA 0.016 4.337 4.320 0.002 0.000 0.207 60 K C 2.390 179.018 176.600 0.047 0.000 1.049 60 K CA 1.371 57.681 56.287 0.038 0.000 0.931 60 K CB -0.310 32.211 32.500 0.035 0.000 0.714 60 K HN 0.275 nan 8.250 nan 0.000 0.440 61 K N -0.356 120.069 120.400 0.042 0.000 2.026 61 K HA -0.088 4.233 4.320 0.002 0.000 0.208 61 K C 1.958 178.577 176.600 0.031 0.000 1.048 61 K CA 1.505 57.826 56.287 0.058 0.000 0.929 61 K CB -0.204 32.364 32.500 0.114 0.000 0.713 61 K HN -0.057 nan 8.250 nan 0.000 0.439 62 V N 1.301 121.178 119.914 -0.063 0.000 2.295 62 V HA -0.280 3.841 4.120 0.002 0.000 0.246 62 V C 2.330 178.468 176.094 0.073 0.000 1.049 62 V CA 2.118 64.400 62.300 -0.030 0.000 1.024 62 V CB -0.724 31.027 31.823 -0.120 0.000 0.648 62 V HN 0.388 nan 8.190 nan 0.000 0.447 63 A N -0.162 122.733 122.820 0.124 0.000 1.902 63 A HA -0.252 4.069 4.320 0.002 0.000 0.217 63 A C 1.967 179.714 177.584 0.273 0.000 1.181 63 A CA 2.056 54.257 52.037 0.273 0.000 0.623 63 A CB -0.636 18.509 19.000 0.242 0.000 0.818 63 A HN 0.541 nan 8.150 nan 0.000 0.443 64 D N 0.022 120.523 120.400 0.168 0.000 2.144 64 D HA -0.017 4.624 4.640 0.002 0.000 0.199 64 D C 2.195 178.575 176.300 0.132 0.000 0.984 64 D CA 1.394 55.484 54.000 0.151 0.000 0.834 64 D CB -0.381 40.482 40.800 0.105 0.000 0.955 64 D HN 0.426 nan 8.370 nan 0.000 0.465 65 A N 0.524 123.405 122.820 0.103 0.000 1.902 65 A HA -0.115 4.206 4.320 0.002 0.000 0.217 65 A C 2.339 179.949 177.584 0.043 0.000 1.181 65 A CA 0.862 52.944 52.037 0.074 0.000 0.623 65 A CB -0.734 18.305 19.000 0.065 0.000 0.818 65 A HN 0.211 nan 8.150 nan 0.000 0.443 66 L N -0.794 120.438 121.223 0.016 0.000 2.046 66 L HA -0.170 4.171 4.340 0.002 0.000 0.208 66 L C 2.787 179.559 176.870 -0.164 0.000 1.077 66 L CA 1.760 56.519 54.840 -0.135 0.000 0.747 66 L CB -0.996 40.853 42.059 -0.351 0.000 0.896 66 L HN 0.331 nan 8.230 nan 0.000 0.432 67 T N -0.658 113.938 114.554 0.070 0.000 2.720 67 T HA -0.211 4.140 4.350 0.002 0.000 0.268 67 T C 1.698 176.471 174.700 0.121 0.000 1.037 67 T CA 1.855 64.074 62.100 0.199 0.000 1.144 67 T CB -0.348 68.739 68.868 0.365 0.000 0.864 67 T HN 0.295 nan 8.240 nan 0.000 0.444 68 N N 1.203 119.983 118.700 0.133 0.000 2.120 68 N HA -0.048 4.693 4.740 0.002 0.000 0.188 68 N C 1.890 177.528 175.510 0.213 0.000 1.024 68 N CA 1.432 54.593 53.050 0.186 0.000 0.852 68 N CB -0.407 38.169 38.487 0.148 0.000 1.003 68 N HN 0.361 nan 8.380 nan 0.000 0.424 69 A N -0.137 122.761 122.820 0.130 0.000 1.902 69 A HA -0.068 4.253 4.320 0.002 0.000 0.217 69 A C 2.392 180.089 177.584 0.189 0.000 1.181 69 A CA 1.560 53.691 52.037 0.157 0.000 0.623 69 A CB -0.885 18.180 19.000 0.108 0.000 0.818 69 A HN 0.178 nan 8.150 nan 0.000 0.443 70 V N -0.118 119.842 119.914 0.077 0.000 2.343 70 V HA -0.260 3.861 4.120 0.002 0.000 0.247 70 V C 3.022 179.092 176.094 -0.039 0.000 1.051 70 V CA 1.964 64.213 62.300 -0.085 0.000 1.036 70 V CB -1.199 30.479 31.823 -0.242 0.000 0.654 70 V HN 0.610 nan 8.190 nan 0.000 0.451 71 A N -1.439 121.368 122.820 -0.021 0.000 2.015 71 A HA -0.164 4.157 4.320 0.002 0.000 0.219 71 A C 1.621 179.008 177.584 -0.328 0.000 1.163 71 A CA 1.268 53.212 52.037 -0.154 0.000 0.646 71 A CB -0.449 18.450 19.000 -0.169 0.000 0.806 71 A HN 0.721 nan 8.150 nan 0.000 0.448 72 H N -1.272 117.816 119.070 0.030 0.000 2.502 72 H HA 0.222 4.779 4.556 0.002 0.000 0.268 72 H C 1.143 176.494 175.328 0.039 0.000 1.177 72 H CA 0.070 56.136 56.048 0.030 0.000 0.961 72 H CB 0.362 30.141 29.762 0.028 0.000 1.737 72 H HN 0.226 nan 8.280 nan 0.000 0.569 73 V N 0.639 120.611 119.914 0.097 0.000 2.720 73 V HA -0.187 3.934 4.120 0.002 0.000 0.256 73 V C 1.301 177.445 176.094 0.085 0.000 1.082 73 V CA 1.796 64.160 62.300 0.108 0.000 1.101 73 V CB 0.057 31.919 31.823 0.065 0.000 0.693 73 V HN 0.393 nan 8.190 nan 0.000 0.479 74 D N -0.172 120.267 120.400 0.065 0.000 2.347 74 D HA 0.005 4.646 4.640 0.002 0.000 0.215 74 D C 0.589 176.922 176.300 0.055 0.000 0.976 74 D CA 0.895 54.925 54.000 0.051 0.000 0.884 74 D CB 0.141 40.963 40.800 0.037 0.000 0.915 74 D HN 0.495 nan 8.370 nan 0.000 0.526 75 D N -0.354 120.092 120.400 0.077 0.000 2.978 75 D HA 0.133 4.774 4.640 0.002 0.000 0.268 75 D C 0.987 177.317 176.300 0.051 0.000 1.252 75 D CA -0.131 53.903 54.000 0.056 0.000 0.771 75 D CB 0.077 40.908 40.800 0.053 0.000 1.361 75 D HN -0.165 nan 8.370 nan 0.000 0.558 76 M N 0.276 119.900 119.600 0.041 0.000 2.200 76 M HA 0.037 4.518 4.480 0.002 0.000 0.265 76 M C -0.868 175.422 176.300 -0.016 0.000 1.066 76 M CA 1.124 56.436 55.300 0.020 0.000 1.127 76 M CB -0.872 31.733 32.600 0.008 0.000 1.379 76 M HN 0.130 nan 8.290 nan 0.000 0.420 77 P HA -0.139 nan 4.420 nan 0.000 0.216 77 P C 0.909 178.194 177.300 -0.025 0.000 1.153 77 P CA 1.278 64.361 63.100 -0.028 0.000 0.858 77 P CB -0.180 31.506 31.700 -0.023 0.000 0.789 78 N N -0.715 117.972 118.700 -0.022 0.000 2.135 78 N HA -0.082 4.659 4.740 0.002 0.000 0.186 78 N C 1.767 177.241 175.510 -0.060 0.000 1.027 78 N CA 1.514 54.545 53.050 -0.032 0.000 0.849 78 N CB -0.967 37.504 38.487 -0.027 0.000 1.002 78 N HN 0.026 nan 8.380 nan 0.000 0.425 79 A N 1.089 123.859 122.820 -0.083 0.000 1.908 79 A HA -0.055 4.266 4.320 0.002 0.000 0.218 79 A C 2.029 179.569 177.584 -0.073 0.000 1.181 79 A CA 1.069 53.020 52.037 -0.142 0.000 0.627 79 A CB -0.580 18.329 19.000 -0.153 0.000 0.818 79 A HN 0.257 nan 8.150 nan 0.000 0.445 80 L N -0.605 120.593 121.223 -0.041 0.000 2.628 80 L HA 0.085 4.426 4.340 0.002 0.000 0.229 80 L C 2.297 179.162 176.870 -0.008 0.000 1.137 80 L CA 0.403 55.230 54.840 -0.023 0.000 0.909 80 L CB -0.046 41.989 42.059 -0.039 0.000 1.137 80 L HN 0.419 nan 8.230 nan 0.000 0.470 81 S N 0.931 116.624 115.700 -0.011 0.000 2.365 81 S HA -0.261 4.210 4.470 0.002 0.000 0.225 81 S C 2.219 176.835 174.600 0.027 0.000 1.039 81 S CA 1.779 59.981 58.200 0.004 0.000 1.033 81 S CB 0.079 63.279 63.200 -0.000 0.000 0.887 81 S HN 0.534 nan 8.310 nan 0.000 0.447 82 A N 0.774 123.612 122.820 0.030 0.000 1.902 82 A HA 0.013 4.334 4.320 0.002 0.000 0.217 82 A C 2.118 179.747 177.584 0.077 0.000 1.181 82 A CA 1.527 53.593 52.037 0.048 0.000 0.623 82 A CB -0.771 18.253 19.000 0.040 0.000 0.818 82 A HN 0.530 nan 8.150 nan 0.000 0.443 83 L N -0.438 120.838 121.223 0.089 0.000 2.093 83 L HA -0.046 4.295 4.340 0.002 0.000 0.208 83 L C 2.677 179.676 176.870 0.215 0.000 1.085 83 L CA 2.159 57.099 54.840 0.167 0.000 0.755 83 L CB -0.573 41.578 42.059 0.153 0.000 0.904 83 L HN 0.377 nan 8.230 nan 0.000 0.435 84 S N -0.994 114.763 115.700 0.096 0.000 2.383 84 S HA -0.179 4.293 4.470 0.002 0.000 0.227 84 S C 1.689 176.313 174.600 0.039 0.000 1.026 84 S CA 1.379 59.615 58.200 0.061 0.000 0.981 84 S CB -0.300 62.898 63.200 -0.004 0.000 0.818 84 S HN 0.509 nan 8.310 nan 0.000 0.472 85 D N 1.155 121.581 120.400 0.043 0.000 2.104 85 D HA -0.088 4.553 4.640 0.002 0.000 0.194 85 D C 1.904 178.216 176.300 0.021 0.000 0.994 85 D CA 1.006 55.034 54.000 0.046 0.000 0.830 85 D CB -0.611 40.268 40.800 0.131 0.000 0.959 85 D HN 0.362 nan 8.370 nan 0.000 0.452 86 L N 0.410 121.670 121.223 0.061 0.000 2.012 86 L HA -0.199 4.142 4.340 0.002 0.000 0.210 86 L C 2.004 178.831 176.870 -0.070 0.000 1.073 86 L CA 1.974 56.818 54.840 0.006 0.000 0.748 86 L CB -0.609 41.451 42.059 0.001 0.000 0.891 86 L HN 0.076 nan 8.230 nan 0.000 0.431 87 H N -0.870 118.197 119.070 -0.005 0.000 2.357 87 H HA 0.068 4.625 4.556 0.002 0.000 0.301 87 H C 2.150 177.309 175.328 -0.281 0.000 1.082 87 H CA 1.396 57.458 56.048 0.024 0.000 1.342 87 H CB -0.373 29.550 29.762 0.268 0.000 1.389 87 H HN 0.494 nan 8.280 nan 0.000 0.511 88 A N 0.025 122.628 122.820 -0.362 0.000 1.930 88 A HA -0.155 4.166 4.320 0.002 0.000 0.217 88 A C 1.463 178.634 177.584 -0.688 0.000 1.175 88 A CA 1.740 53.242 52.037 -0.892 0.000 0.627 88 A CB -0.402 18.129 19.000 -0.782 0.000 0.815 88 A HN 0.572 nan 8.150 nan 0.000 0.443 89 H N -2.530 116.420 119.070 -0.199 0.000 2.639 89 H HA 0.236 4.792 4.556 0.001 0.000 0.267 89 H C 1.920 177.177 175.328 -0.119 0.000 0.958 89 H CA 0.966 56.930 56.048 -0.140 0.000 1.221 89 H CB 0.537 30.248 29.762 -0.086 0.000 1.446 89 H HN 0.450 nan 8.280 nan 0.000 0.512 90 K N 0.656 121.035 120.400 -0.035 0.000 2.378 90 K HA 0.133 4.454 4.320 0.002 0.000 0.222 90 K C 1.580 178.124 176.600 -0.092 0.000 1.178 90 K CA 0.113 56.367 56.287 -0.054 0.000 0.827 90 K CB 0.217 32.687 32.500 -0.050 0.000 1.412 90 K HN 0.033 nan 8.250 nan 0.000 0.443 91 L N 1.046 122.190 121.223 -0.132 0.000 2.017 91 L HA -0.016 4.325 4.340 0.002 0.000 0.208 91 L C 0.668 177.503 176.870 -0.058 0.000 1.073 91 L CA 1.214 55.974 54.840 -0.134 0.000 0.745 91 L CB -0.395 41.518 42.059 -0.243 0.000 0.894 91 L HN 0.335 nan 8.230 nan 0.000 0.432 92 R N -1.050 119.406 120.500 -0.075 0.000 3.531 92 R HA -0.133 4.208 4.340 0.002 0.000 0.280 92 R C -0.451 175.945 176.300 0.160 0.000 1.130 92 R CA -0.099 55.971 56.100 -0.049 0.000 0.757 92 R CB -2.279 27.986 30.300 -0.058 0.000 1.218 92 R HN 0.113 nan 8.270 nan 0.000 0.454 93 V N 1.531 121.538 119.914 0.155 0.000 2.540 93 V HA -0.050 4.071 4.120 0.002 0.000 0.297 93 V C 1.274 177.493 176.094 0.210 0.000 1.024 93 V CA 0.224 62.462 62.300 -0.104 0.000 1.105 93 V CB 0.868 32.481 31.823 -0.350 0.000 0.938 93 V HN 0.172 nan 8.190 nan 0.000 0.482 94 D N 6.731 127.237 120.400 0.177 0.000 2.493 94 D HA 0.020 4.661 4.640 0.002 0.000 0.240 94 D C -1.484 174.916 176.300 0.165 0.000 1.142 94 D CA -1.128 53.004 54.000 0.221 0.000 0.872 94 D CB 1.770 42.699 40.800 0.216 0.000 1.173 94 D HN 0.285 nan 8.370 nan 0.000 0.467 95 P HA -0.187 nan 4.420 nan 0.000 0.218 95 P C 1.519 178.886 177.300 0.111 0.000 1.146 95 P CA 0.963 64.067 63.100 0.006 0.000 0.820 95 P CB 0.027 31.593 31.700 -0.223 0.000 0.778 96 V N -2.633 117.317 119.914 0.060 0.000 2.688 96 V HA -0.256 3.865 4.120 0.002 0.000 0.256 96 V C 1.486 177.583 176.094 0.003 0.000 1.084 96 V CA 2.146 64.461 62.300 0.025 0.000 1.103 96 V CB -1.856 29.976 31.823 0.015 0.000 0.688 96 V HN 0.062 nan 8.190 nan 0.000 0.480 97 N N 0.152 118.850 118.700 -0.003 0.000 2.409 97 N HA 0.112 4.853 4.740 0.002 0.000 0.179 97 N C 1.352 176.737 175.510 -0.208 0.000 1.032 97 N CA 1.243 54.215 53.050 -0.131 0.000 0.898 97 N CB -0.377 37.990 38.487 -0.199 0.000 0.971 97 N HN 0.548 nan 8.380 nan 0.000 0.441 98 F N 1.386 121.259 119.950 -0.127 0.000 2.171 98 F HA -0.030 4.498 4.527 0.001 0.000 0.300 98 F C 2.013 177.744 175.800 -0.115 0.000 1.090 98 F CA 0.957 58.880 58.000 -0.128 0.000 1.293 98 F CB -0.135 38.765 39.000 -0.167 0.000 1.013 98 F HN -0.060 nan 8.300 nan 0.000 0.486 99 K N 0.212 120.631 120.400 0.032 0.000 2.211 99 K HA -0.108 4.213 4.320 0.002 0.000 0.203 99 K C 1.949 178.497 176.600 -0.087 0.000 1.050 99 K CA 1.000 57.271 56.287 -0.027 0.000 0.945 99 K CB -0.275 32.191 32.500 -0.056 0.000 0.732 99 K HN 0.307 nan 8.250 nan 0.000 0.451 100 L N 0.234 121.339 121.223 -0.197 0.000 2.044 100 L HA -0.159 4.182 4.340 0.002 0.000 0.205 100 L C 2.343 179.167 176.870 -0.076 0.000 1.075 100 L CA 0.540 55.168 54.840 -0.353 0.000 0.747 100 L CB -0.478 41.249 42.059 -0.553 0.000 0.903 100 L HN 0.145 nan 8.230 nan 0.000 0.435 101 L N -0.341 120.837 121.223 -0.074 0.000 2.046 101 L HA -0.153 4.188 4.340 0.002 0.000 0.208 101 L C 2.611 179.492 176.870 0.018 0.000 1.077 101 L CA 1.667 56.486 54.840 -0.035 0.000 0.747 101 L CB -0.536 41.468 42.059 -0.092 0.000 0.896 101 L HN 0.087 nan 8.230 nan 0.000 0.432 102 S N -1.223 114.495 115.700 0.030 0.000 2.359 102 S HA -0.307 4.164 4.470 0.002 0.000 0.224 102 S C 1.953 176.618 174.600 0.108 0.000 1.035 102 S CA 1.580 59.818 58.200 0.062 0.000 1.018 102 S CB -0.659 62.573 63.200 0.053 0.000 0.876 102 S HN 0.769 nan 8.310 nan 0.000 0.448 103 H N 0.509 119.608 119.070 0.048 0.000 2.319 103 H HA -0.094 4.463 4.556 0.002 0.000 0.299 103 H C 2.119 177.507 175.328 0.100 0.000 1.092 103 H CA 1.881 57.984 56.048 0.092 0.000 1.302 103 H CB -0.726 29.104 29.762 0.113 0.000 1.373 103 H HN 0.388 nan 8.280 nan 0.000 0.497 104 C N -0.050 119.258 119.300 0.014 0.000 2.435 104 C HA -0.010 4.452 4.460 0.002 0.000 0.279 104 C C 2.934 177.886 174.990 -0.064 0.000 1.321 104 C CA 0.651 59.636 59.018 -0.056 0.000 1.752 104 C CB -1.086 26.683 27.740 0.049 0.000 1.959 104 C HN 0.544 nan 8.230 nan 0.000 0.500 105 L N 0.046 121.270 121.223 0.001 0.000 2.046 105 L HA -0.155 4.186 4.340 0.002 0.000 0.208 105 L C 2.651 179.544 176.870 0.038 0.000 1.077 105 L CA 1.278 56.152 54.840 0.057 0.000 0.747 105 L CB -0.594 41.535 42.059 0.117 0.000 0.896 105 L HN 0.357 nan 8.230 nan 0.000 0.432 106 L N -0.700 120.534 121.223 0.018 0.000 2.012 106 L HA -0.234 4.107 4.340 0.002 0.000 0.210 106 L C 2.538 179.286 176.870 -0.203 0.000 1.073 106 L CA 1.279 56.125 54.840 0.009 0.000 0.748 106 L CB -0.268 41.834 42.059 0.072 0.000 0.891 106 L HN 0.106 nan 8.230 nan 0.000 0.431 107 V N -0.656 119.089 119.914 -0.281 0.000 2.343 107 V HA -0.294 3.827 4.120 0.002 0.000 0.247 107 V C 2.518 178.426 176.094 -0.311 0.000 1.051 107 V CA 2.287 64.382 62.300 -0.341 0.000 1.036 107 V CB -0.746 30.872 31.823 -0.342 0.000 0.654 107 V HN 0.497 nan 8.190 nan 0.000 0.451 108 T N 0.508 114.934 114.554 -0.213 0.000 2.746 108 T HA -0.141 4.211 4.350 0.002 0.000 0.267 108 T C 1.882 176.440 174.700 -0.236 0.000 1.039 108 T CA 1.588 63.580 62.100 -0.180 0.000 1.142 108 T CB -0.303 68.511 68.868 -0.090 0.000 0.866 108 T HN 0.307 nan 8.240 nan 0.000 0.444 109 L N 0.785 121.885 121.223 -0.206 0.000 2.046 109 L HA -0.090 4.251 4.340 0.002 0.000 0.208 109 L C 3.094 179.712 176.870 -0.420 0.000 1.077 109 L CA 1.230 55.955 54.840 -0.192 0.000 0.747 109 L CB -0.765 41.316 42.059 0.037 0.000 0.896 109 L HN 0.236 nan 8.230 nan 0.000 0.432 110 A N 0.224 122.539 122.820 -0.841 0.000 1.917 110 A HA -0.235 4.086 4.320 0.002 0.000 0.219 110 A C 2.470 179.716 177.584 -0.565 0.000 1.182 110 A CA 1.981 53.322 52.037 -1.160 0.000 0.633 110 A CB -0.751 17.449 19.000 -1.334 0.000 0.819 110 A HN 0.427 nan 8.150 nan 0.000 0.448 111 A N -2.301 120.236 122.820 -0.473 0.000 2.066 111 A HA -0.084 4.237 4.320 0.002 0.000 0.218 111 A C 1.856 179.109 177.584 -0.552 0.000 1.157 111 A CA 1.363 53.122 52.037 -0.463 0.000 0.670 111 A CB -0.553 18.153 19.000 -0.490 0.000 0.804 111 A HN 0.682 nan 8.150 nan 0.000 0.453 112 H N -1.775 117.081 119.070 -0.357 0.000 2.874 112 H HA 0.332 4.889 4.556 0.002 0.000 0.264 112 H C -0.240 174.980 175.328 -0.181 0.000 1.007 112 H CA 0.193 56.048 56.048 -0.322 0.000 1.207 112 H CB 0.498 29.899 29.762 -0.602 0.000 1.487 112 H HN 0.305 nan 8.280 nan 0.000 0.505 113 L N 3.119 124.306 121.223 -0.060 0.000 2.679 113 L HA 0.206 4.547 4.340 0.002 0.000 0.238 113 L C -1.570 175.321 176.870 0.035 0.000 1.330 113 L CA -1.360 53.491 54.840 0.018 0.000 0.935 113 L CB 1.374 43.485 42.059 0.086 0.000 1.243 113 L HN -0.064 nan 8.230 nan 0.000 0.484 114 P HA -0.225 nan 4.420 nan 0.000 0.215 114 P C 1.424 178.759 177.300 0.058 0.000 1.157 114 P CA 1.596 64.707 63.100 0.018 0.000 0.874 114 P CB 0.488 32.183 31.700 -0.008 0.000 0.790 115 A N -0.083 122.767 122.820 0.051 0.000 1.929 115 A HA -0.133 4.188 4.320 0.002 0.000 0.216 115 A C 2.077 179.706 177.584 0.074 0.000 1.176 115 A CA 1.447 53.516 52.037 0.054 0.000 0.628 115 A CB -0.980 18.042 19.000 0.037 0.000 0.816 115 A HN 0.142 nan 8.150 nan 0.000 0.444 116 E N -1.248 119.009 120.200 0.095 0.000 2.216 116 E HA 0.039 4.390 4.350 0.002 0.000 0.192 116 E C 0.365 177.054 176.600 0.148 0.000 0.988 116 E CA 0.210 56.674 56.400 0.106 0.000 0.834 116 E CB -0.163 29.600 29.700 0.105 0.000 0.772 116 E HN 0.537 nan 8.360 nan 0.000 0.479 117 F N 2.848 122.810 119.950 0.020 0.000 2.666 117 F HA 0.073 4.601 4.527 0.002 0.000 0.362 117 F C 0.373 176.202 175.800 0.048 0.000 1.190 117 F CA -0.410 57.606 58.000 0.026 0.000 1.328 117 F CB -0.667 38.327 39.000 -0.011 0.000 1.682 117 F HN -0.173 nan 8.300 nan 0.000 0.623 118 T N 0.405 114.921 114.554 -0.064 0.000 2.766 118 T HA 0.190 4.541 4.350 0.002 0.000 0.295 118 T C -1.431 173.176 174.700 -0.155 0.000 1.024 118 T CA -1.427 60.634 62.100 -0.065 0.000 1.018 118 T CB 0.953 69.800 68.868 -0.035 0.000 1.002 118 T HN 0.095 nan 8.240 nan 0.000 0.532 119 P HA -0.095 nan 4.420 nan 0.000 0.215 119 P C 1.701 178.923 177.300 -0.131 0.000 1.157 119 P CA 1.707 64.745 63.100 -0.103 0.000 0.874 119 P CB -0.363 31.300 31.700 -0.063 0.000 0.790 120 A N -0.818 121.945 122.820 -0.094 0.000 1.898 120 A HA -0.143 4.178 4.320 0.002 0.000 0.216 120 A C 2.342 179.876 177.584 -0.083 0.000 1.181 120 A CA 1.743 53.733 52.037 -0.078 0.000 0.620 120 A CB -1.636 17.334 19.000 -0.049 0.000 0.819 120 A HN 0.040 nan 8.150 nan 0.000 0.442 121 V N -0.417 119.433 119.914 -0.106 0.000 2.358 121 V HA -0.294 3.827 4.120 0.002 0.000 0.246 121 V C 2.390 178.392 176.094 -0.153 0.000 1.047 121 V CA 2.242 64.480 62.300 -0.104 0.000 1.035 121 V CB -1.096 30.678 31.823 -0.081 0.000 0.658 121 V HN 0.857 nan 8.190 nan 0.000 0.452 122 H N 0.358 119.113 119.070 -0.525 0.000 2.289 122 H HA -0.233 4.324 4.556 0.002 0.000 0.296 122 H C 2.271 177.496 175.328 -0.173 0.000 1.091 122 H CA 1.636 57.337 56.048 -0.578 0.000 1.274 122 H CB 0.051 29.349 29.762 -0.775 0.000 1.364 122 H HN 0.414 nan 8.280 nan 0.000 0.490 123 A N 0.167 122.950 122.820 -0.063 0.000 1.883 123 A HA -0.195 4.126 4.320 0.002 0.000 0.217 123 A C 2.617 180.217 177.584 0.025 0.000 1.186 123 A CA 1.934 53.941 52.037 -0.050 0.000 0.624 123 A CB -0.871 18.075 19.000 -0.090 0.000 0.822 123 A HN 0.522 nan 8.150 nan 0.000 0.444 124 S N -0.170 115.542 115.700 0.020 0.000 2.368 124 S HA -0.097 4.374 4.470 0.002 0.000 0.225 124 S C 1.839 176.507 174.600 0.113 0.000 1.030 124 S CA 1.483 59.712 58.200 0.048 0.000 0.999 124 S CB -0.476 62.734 63.200 0.017 0.000 0.844 124 S HN 0.493 nan 8.310 nan 0.000 0.459 125 L N 1.106 122.409 121.223 0.133 0.000 2.046 125 L HA -0.163 4.178 4.340 0.002 0.000 0.208 125 L C 2.392 179.411 176.870 0.249 0.000 1.077 125 L CA 1.370 56.344 54.840 0.223 0.000 0.747 125 L CB -0.560 41.648 42.059 0.248 0.000 0.896 125 L HN 0.241 nan 8.230 nan 0.000 0.432 126 D N 0.195 120.723 120.400 0.214 0.000 2.097 126 D HA -0.191 4.450 4.640 0.002 0.000 0.195 126 D C 2.181 178.553 176.300 0.120 0.000 0.989 126 D CA 1.371 55.480 54.000 0.180 0.000 0.827 126 D CB 0.146 41.060 40.800 0.190 0.000 0.966 126 D HN 0.112 nan 8.370 nan 0.000 0.456 127 K N -0.844 119.622 120.400 0.109 0.000 2.057 127 K HA -0.136 4.185 4.320 0.002 0.000 0.207 127 K C 2.103 178.760 176.600 0.095 0.000 1.049 127 K CA 0.938 57.272 56.287 0.077 0.000 0.931 127 K CB -0.356 32.185 32.500 0.067 0.000 0.714 127 K HN 0.191 nan 8.250 nan 0.000 0.440 128 F N 1.924 121.873 119.950 -0.001 0.000 2.095 128 F HA -0.177 4.352 4.527 0.002 0.000 0.298 128 F C 1.718 177.498 175.800 -0.034 0.000 1.104 128 F CA 1.394 59.380 58.000 -0.024 0.000 1.232 128 F CB -0.280 38.703 39.000 -0.029 0.000 0.987 128 F HN -0.117 nan 8.300 nan 0.000 0.475 129 L N -0.028 121.111 121.223 -0.139 0.000 2.141 129 L HA -0.153 4.188 4.340 0.002 0.000 0.209 129 L C 2.783 179.539 176.870 -0.190 0.000 1.094 129 L CA 1.026 55.724 54.840 -0.237 0.000 0.763 129 L CB -1.193 40.852 42.059 -0.023 0.000 0.908 129 L HN 0.272 nan 8.230 nan 0.000 0.437 130 A N -0.935 121.823 122.820 -0.104 0.000 1.933 130 A HA -0.220 4.101 4.320 0.002 0.000 0.218 130 A C 2.555 180.050 177.584 -0.150 0.000 1.175 130 A CA 1.992 53.972 52.037 -0.095 0.000 0.628 130 A CB -0.628 18.345 19.000 -0.045 0.000 0.814 130 A HN 0.342 nan 8.150 nan 0.000 0.444 131 S N -0.630 114.967 115.700 -0.171 0.000 2.356 131 S HA -0.126 4.345 4.470 0.002 0.000 0.223 131 S C 1.929 176.376 174.600 -0.255 0.000 1.032 131 S CA 1.580 59.671 58.200 -0.182 0.000 1.005 131 S CB -0.484 62.638 63.200 -0.129 0.000 0.867 131 S HN 0.299 nan 8.310 nan 0.000 0.449 132 V N 1.496 121.174 119.914 -0.393 0.000 2.332 132 V HA -0.149 3.973 4.120 0.002 0.000 0.248 132 V C 2.634 178.556 176.094 -0.287 0.000 1.055 132 V CA 2.239 64.313 62.300 -0.376 0.000 1.038 132 V CB -1.023 30.490 31.823 -0.517 0.000 0.651 132 V HN 0.484 nan 8.190 nan 0.000 0.450 133 S N -0.497 115.047 115.700 -0.259 0.000 2.368 133 S HA -0.204 4.267 4.470 0.002 0.000 0.225 133 S C 2.074 176.417 174.600 -0.428 0.000 1.030 133 S CA 1.899 59.917 58.200 -0.304 0.000 0.999 133 S CB -0.437 62.672 63.200 -0.152 0.000 0.844 133 S HN 0.690 nan 8.310 nan 0.000 0.459 134 T N 2.187 116.562 114.554 -0.297 0.000 2.708 134 T HA -0.072 4.279 4.350 0.002 0.000 0.266 134 T C 1.947 176.492 174.700 -0.258 0.000 1.037 134 T CA 1.298 63.239 62.100 -0.265 0.000 1.146 134 T CB -0.452 68.309 68.868 -0.178 0.000 0.865 134 T HN 0.193 nan 8.240 nan 0.000 0.435 135 V N 1.569 121.348 119.914 -0.225 0.000 2.343 135 V HA -0.109 4.012 4.120 0.002 0.000 0.247 135 V C 2.431 178.399 176.094 -0.210 0.000 1.051 135 V CA 1.459 63.651 62.300 -0.180 0.000 1.036 135 V CB -0.669 31.069 31.823 -0.143 0.000 0.654 135 V HN 0.461 nan 8.190 nan 0.000 0.451 136 L N 0.623 121.662 121.223 -0.307 0.000 2.362 136 L HA -0.092 4.249 4.340 0.002 0.000 0.219 136 L C 2.228 178.873 176.870 -0.376 0.000 1.134 136 L CA 1.746 56.382 54.840 -0.341 0.000 0.807 136 L CB -0.717 41.077 42.059 -0.441 0.000 0.927 136 L HN 0.594 nan 8.230 nan 0.000 0.447 137 T N -5.538 108.703 114.554 -0.523 0.000 3.054 137 T HA 0.034 4.386 4.350 0.002 0.000 0.255 137 T C 1.728 176.289 174.700 -0.231 0.000 1.035 137 T CA 0.381 62.126 62.100 -0.592 0.000 0.941 137 T CB 0.144 68.446 68.868 -0.944 0.000 1.026 137 T HN 0.289 nan 8.240 nan 0.000 0.533 138 S N 1.955 117.569 115.700 -0.143 0.000 2.447 138 S HA 0.029 4.500 4.470 0.002 0.000 0.233 138 S C 1.540 176.135 174.600 -0.009 0.000 1.006 138 S CA 0.247 58.399 58.200 -0.081 0.000 0.957 138 S CB -0.422 62.729 63.200 -0.081 0.000 0.773 138 S HN 0.592 nan 8.310 nan 0.000 0.507 139 K N -0.633 119.789 120.400 0.037 0.000 2.373 139 K HA 0.269 4.590 4.320 0.002 0.000 0.202 139 K C 0.389 177.010 176.600 0.034 0.000 1.025 139 K CA -0.226 56.075 56.287 0.023 0.000 1.115 139 K CB 0.015 32.494 32.500 -0.036 0.000 0.858 139 K HN 0.229 nan 8.250 nan 0.000 0.525 140 Y N 2.174 122.405 120.300 -0.114 0.000 2.274 140 Y HA -0.162 4.388 4.550 0.001 0.000 0.290 140 Y C 1.079 176.960 175.900 -0.031 0.000 1.145 140 Y CA 0.928 58.976 58.100 -0.087 0.000 1.203 140 Y CB 0.096 38.512 38.460 -0.074 0.000 0.984 140 Y HN 0.124 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.570 120.500 0.117 0.000 2.786 141 R HA 0.000 4.341 4.340 0.002 0.000 0.208 141 R CA 0.000 56.145 56.100 0.075 0.000 0.921 141 R CB 0.000 30.343 30.300 0.072 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535