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 1g5q_1_G DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNNINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMNKSFE DATA SEQUENCE ISSGRYKNNI TMPNIENVLN FVLN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.103 176.300 -0.328 0.000 1.140 1 M CA 0.000 55.159 55.300 -0.235 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 2 Y N 0.462 120.668 120.300 -0.157 0.000 2.453 2 Y HA 0.777 5.327 4.550 -0.000 0.000 0.344 2 Y C 1.605 177.643 175.900 0.230 0.000 1.323 2 Y CA 0.256 58.364 58.100 0.014 0.000 1.526 2 Y CB 0.290 38.703 38.460 -0.079 0.000 1.603 2 Y HN 0.742 nan 8.280 nan 0.000 0.563 3 G N -0.024 109.138 108.800 0.603 0.000 2.683 3 G HA2 0.162 4.122 3.960 -0.000 0.000 0.260 3 G HA3 0.162 4.122 3.960 -0.000 0.000 0.260 3 G C -0.845 174.390 174.900 0.559 0.000 1.238 3 G CA -0.773 44.601 45.100 0.457 0.000 0.934 3 G HN 0.460 nan 8.290 nan 0.000 0.534 4 K N -0.706 119.898 120.400 0.341 0.000 2.448 4 K HA 0.224 4.544 4.320 -0.000 0.000 0.278 4 K C -0.303 176.568 176.600 0.451 0.000 1.009 4 K CA 0.126 56.603 56.287 0.316 0.000 0.995 4 K CB 0.963 33.511 32.500 0.081 0.000 0.917 4 K HN 0.309 nan 8.250 nan 0.000 0.481 5 L N 3.919 125.370 121.223 0.381 0.000 2.362 5 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 5 L C -1.605 175.339 176.870 0.123 0.000 1.002 5 L CA -1.195 53.753 54.840 0.179 0.000 0.818 5 L CB 1.311 43.122 42.059 -0.414 0.000 1.298 5 L HN 0.492 nan 8.230 nan 0.000 0.420 6 L N 5.513 126.681 121.223 -0.092 0.000 2.341 6 L HA 0.590 4.930 4.340 -0.000 0.000 0.278 6 L C -1.053 175.707 176.870 -0.184 0.000 1.005 6 L CA -0.083 54.579 54.840 -0.296 0.000 0.818 6 L CB 1.579 43.188 42.059 -0.750 0.000 1.259 6 L HN 0.509 nan 8.230 nan 0.000 0.418 7 I N 4.666 125.133 120.570 -0.172 0.000 2.321 7 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 7 I C -0.706 175.276 176.117 -0.225 0.000 0.998 7 I CA -0.393 60.792 61.300 -0.193 0.000 1.227 7 I CB 1.220 39.086 38.000 -0.223 0.000 1.368 7 I HN 0.570 nan 8.210 nan 0.000 0.466 8 C N 6.745 125.937 119.300 -0.180 0.000 2.206 8 C HA 0.612 5.072 4.460 -0.000 0.000 0.324 8 C C 0.816 175.692 174.990 -0.190 0.000 1.120 8 C CA -0.609 58.305 59.018 -0.173 0.000 1.546 8 C CB -0.471 27.215 27.740 -0.090 0.000 2.023 8 C HN 0.785 nan 8.230 nan 0.000 0.448 9 A N 3.657 126.290 122.820 -0.313 0.000 2.301 9 A HA 0.719 5.039 4.320 -0.000 0.000 0.298 9 A C 0.517 178.058 177.584 -0.071 0.000 1.185 9 A CA -0.103 51.790 52.037 -0.241 0.000 0.830 9 A CB 0.476 19.241 19.000 -0.392 0.000 1.112 9 A HN 0.833 nan 8.150 nan 0.000 0.508 10 T N -1.119 113.404 114.554 -0.050 0.000 2.919 10 T HA 0.642 4.992 4.350 -0.000 0.000 0.282 10 T C 0.423 175.064 174.700 -0.098 0.000 1.020 10 T CA -0.073 62.012 62.100 -0.026 0.000 0.994 10 T CB 1.411 70.265 68.868 -0.023 0.000 1.180 10 T HN 1.388 nan 8.240 nan 0.000 0.566 11 A N 1.445 124.191 122.820 -0.123 0.000 3.004 11 A HA 0.465 4.785 4.320 -0.000 0.000 0.252 11 A C 0.792 178.087 177.584 -0.482 0.000 1.802 11 A CA -0.353 51.476 52.037 -0.347 0.000 1.424 11 A CB -1.622 17.329 19.000 -0.081 0.000 1.005 11 A HN 0.870 nan 8.150 nan 0.000 0.631 12 S N 0.196 115.624 115.700 -0.453 0.000 2.565 12 S HA 0.386 4.856 4.470 -0.000 0.000 0.290 12 S C 1.097 175.439 174.600 -0.431 0.000 1.150 12 S CA -0.605 57.413 58.200 -0.303 0.000 1.058 12 S CB 0.566 63.677 63.200 -0.149 0.000 1.032 12 S HN 0.645 nan 8.310 nan 0.000 0.510 13 I N 4.027 124.507 120.570 -0.149 0.000 2.399 13 I HA -0.145 4.025 4.170 -0.000 0.000 0.254 13 I C 1.557 177.689 176.117 0.026 0.000 1.146 13 I CA 1.682 63.024 61.300 0.070 0.000 1.412 13 I CB -0.470 37.645 38.000 0.192 0.000 1.076 13 I HN 0.703 nan 8.210 nan 0.000 0.432 14 N N -0.137 118.548 118.700 -0.026 0.000 2.515 14 N HA -0.061 4.679 4.740 -0.000 0.000 0.185 14 N C 1.909 177.412 175.510 -0.012 0.000 1.109 14 N CA 0.832 53.885 53.050 0.005 0.000 0.903 14 N CB -0.018 38.472 38.487 0.005 0.000 0.969 14 N HN 0.364 nan 8.380 nan 0.000 0.450 15 V N 2.385 122.250 119.914 -0.081 0.000 2.867 15 V HA -0.134 3.986 4.120 -0.000 0.000 0.260 15 V C 2.039 178.156 176.094 0.038 0.000 1.099 15 V CA 0.842 63.119 62.300 -0.038 0.000 1.122 15 V CB -0.475 31.295 31.823 -0.089 0.000 0.708 15 V HN 0.319 nan 8.190 nan 0.000 0.490 16 I N -1.973 118.628 120.570 0.051 0.000 2.756 16 I HA -0.111 4.059 4.170 -0.000 0.000 0.262 16 I C 1.383 177.519 176.117 0.032 0.000 1.225 16 I CA 1.889 63.227 61.300 0.064 0.000 1.472 16 I CB -0.671 37.385 38.000 0.093 0.000 1.094 16 I HN 0.332 nan 8.210 nan 0.000 0.454 17 N N 0.399 119.136 118.700 0.063 0.000 2.234 17 N HA 0.194 4.934 4.740 -0.000 0.000 0.227 17 N C 1.277 176.852 175.510 0.108 0.000 1.151 17 N CA -0.237 52.866 53.050 0.090 0.000 0.865 17 N CB 0.541 39.166 38.487 0.230 0.000 1.066 17 N HN 0.185 nan 8.380 nan 0.000 0.515 18 I N 2.309 122.921 120.570 0.069 0.000 2.454 18 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 18 I C 2.072 178.204 176.117 0.025 0.000 1.156 18 I CA 1.173 62.528 61.300 0.092 0.000 1.433 18 I CB -0.274 37.767 38.000 0.068 0.000 1.082 18 I HN 0.323 nan 8.210 nan 0.000 0.432 19 N N -0.371 118.221 118.700 -0.180 0.000 2.223 19 N HA -0.282 4.458 4.740 -0.000 0.000 0.185 19 N C 1.676 176.973 175.510 -0.355 0.000 1.016 19 N CA 1.643 54.440 53.050 -0.423 0.000 0.863 19 N CB -0.905 37.093 38.487 -0.815 0.000 0.983 19 N HN 0.457 nan 8.380 nan 0.000 0.429 20 H N -0.070 118.915 119.070 -0.141 0.000 2.387 20 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 20 H C 1.483 176.700 175.328 -0.185 0.000 1.090 20 H CA 1.253 57.193 56.048 -0.180 0.000 1.332 20 H CB -0.455 29.170 29.762 -0.229 0.000 1.386 20 H HN 0.364 nan 8.280 nan 0.000 0.516 21 Y N 0.459 120.752 120.300 -0.010 0.000 2.220 21 Y HA -0.101 4.449 4.550 -0.000 0.000 0.291 21 Y C 2.797 178.670 175.900 -0.045 0.000 1.129 21 Y CA 0.591 58.657 58.100 -0.057 0.000 1.161 21 Y CB -0.363 38.024 38.460 -0.122 0.000 0.997 21 Y HN 0.039 nan 8.280 nan 0.000 0.522 22 I N -0.996 119.636 120.570 0.104 0.000 2.127 22 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 22 I C 2.149 178.329 176.117 0.105 0.000 1.075 22 I CA 1.275 62.623 61.300 0.079 0.000 1.334 22 I CB -0.675 37.362 38.000 0.061 0.000 1.040 22 I HN 0.024 nan 8.210 nan 0.000 0.405 23 V N 0.519 120.481 119.914 0.080 0.000 2.343 23 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 23 V C 2.531 178.689 176.094 0.106 0.000 1.051 23 V CA 1.743 64.111 62.300 0.114 0.000 1.036 23 V CB -0.641 31.241 31.823 0.097 0.000 0.654 23 V HN 0.397 nan 8.190 nan 0.000 0.451 24 E N 0.211 120.460 120.200 0.082 0.000 2.031 24 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 24 E C 2.241 178.973 176.600 0.221 0.000 0.994 24 E CA 1.249 57.711 56.400 0.103 0.000 0.800 24 E CB -0.435 29.274 29.700 0.015 0.000 0.752 24 E HN 0.509 nan 8.360 nan 0.000 0.447 25 L N 0.941 122.292 121.223 0.212 0.000 2.191 25 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 25 L C 2.350 179.461 176.870 0.401 0.000 1.103 25 L CA 0.947 55.987 54.840 0.333 0.000 0.769 25 L CB -0.359 41.786 42.059 0.144 0.000 0.908 25 L HN 0.011 nan 8.230 nan 0.000 0.438 26 K N -0.020 120.527 120.400 0.246 0.000 2.442 26 K HA -0.130 4.190 4.320 -0.000 0.000 0.198 26 K C 1.707 178.392 176.600 0.141 0.000 1.042 26 K CA 0.700 57.109 56.287 0.202 0.000 0.958 26 K CB 0.076 32.665 32.500 0.148 0.000 0.766 26 K HN 0.392 nan 8.250 nan 0.000 0.474 27 Q N -0.696 119.167 119.800 0.105 0.000 2.425 27 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 27 Q C 0.577 176.364 176.000 -0.354 0.000 0.933 27 Q CA 0.952 56.681 55.803 -0.124 0.000 0.939 27 Q CB 0.233 28.849 28.738 -0.204 0.000 1.044 27 Q HN 0.531 nan 8.270 nan 0.000 0.513 28 H N -2.260 116.841 119.070 0.052 0.000 3.440 28 H HA 0.268 4.824 4.556 -0.000 0.000 0.259 28 H C -0.667 174.452 175.328 -0.348 0.000 1.120 28 H CA -0.094 55.868 56.048 -0.144 0.000 1.191 28 H CB 0.702 30.299 29.762 -0.275 0.000 1.537 28 H HN -0.049 nan 8.280 nan 0.000 0.547 29 F N 0.594 120.669 119.950 0.208 0.000 2.520 29 F HA 0.236 4.763 4.527 -0.000 0.000 0.322 29 F C 0.712 176.596 175.800 0.140 0.000 1.103 29 F CA -1.192 56.924 58.000 0.194 0.000 0.926 29 F CB 1.717 40.813 39.000 0.160 0.000 1.154 29 F HN -0.132 nan 8.300 nan 0.000 0.453 30 D N 0.847 121.418 120.400 0.284 0.000 2.170 30 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 30 D C 0.137 176.543 176.300 0.176 0.000 1.004 30 D CA 1.803 55.910 54.000 0.177 0.000 0.860 30 D CB 0.241 41.131 40.800 0.149 0.000 0.931 30 D HN 0.607 nan 8.370 nan 0.000 0.448 31 E N -1.194 119.144 120.200 0.230 0.000 2.356 31 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 31 E C -1.440 175.292 176.600 0.220 0.000 0.904 31 E CA -0.552 55.962 56.400 0.190 0.000 0.757 31 E CB 3.365 33.154 29.700 0.149 0.000 1.232 31 E HN -0.307 nan 8.360 nan 0.000 0.442 32 V N 2.941 122.956 119.914 0.169 0.000 2.409 32 V HA 0.345 4.465 4.120 -0.000 0.000 0.290 32 V C -0.752 175.409 176.094 0.112 0.000 1.017 32 V CA -0.720 61.653 62.300 0.121 0.000 0.841 32 V CB 1.305 33.186 31.823 0.097 0.000 1.003 32 V HN 0.624 nan 8.190 nan 0.000 0.426 33 N N 3.793 122.572 118.700 0.132 0.000 2.432 33 N HA 0.799 5.539 4.740 -0.000 0.000 0.292 33 N C -1.052 174.478 175.510 0.034 0.000 1.193 33 N CA -0.743 52.377 53.050 0.118 0.000 0.878 33 N CB 2.784 41.460 38.487 0.316 0.000 1.252 33 N HN 0.598 nan 8.380 nan 0.000 0.520 34 I N 1.018 121.595 120.570 0.011 0.000 2.769 34 I HA 0.484 4.654 4.170 -0.000 0.000 0.298 34 I C -1.739 174.348 176.117 -0.051 0.000 1.128 34 I CA -0.776 60.459 61.300 -0.109 0.000 1.031 34 I CB 2.035 39.914 38.000 -0.200 0.000 1.235 34 I HN 0.365 nan 8.210 nan 0.000 0.423 35 L N 6.694 127.785 121.223 -0.220 0.000 2.470 35 L HA 0.542 4.882 4.340 -0.000 0.000 0.268 35 L C -1.688 175.011 176.870 -0.285 0.000 0.964 35 L CA -0.397 54.396 54.840 -0.077 0.000 0.839 35 L CB 1.687 43.748 42.059 0.003 0.000 1.276 35 L HN 0.516 nan 8.230 nan 0.000 0.403 36 F N 1.386 121.366 119.950 0.050 0.000 2.440 36 F HA 0.468 4.995 4.527 -0.000 0.000 0.328 36 F C 0.865 176.681 175.800 0.026 0.000 1.070 36 F CA -0.368 57.648 58.000 0.025 0.000 1.011 36 F CB 2.070 41.087 39.000 0.028 0.000 1.226 36 F HN 0.475 nan 8.300 nan 0.000 0.491 37 S N 1.074 116.905 115.700 0.218 0.000 2.601 37 S HA 0.322 4.791 4.470 -0.000 0.000 0.271 37 S C -2.179 172.510 174.600 0.148 0.000 1.305 37 S CA -1.114 57.166 58.200 0.132 0.000 1.022 37 S CB 1.503 64.755 63.200 0.087 0.000 0.940 37 S HN 0.346 nan 8.310 nan 0.000 0.525 38 P HA -0.085 nan 4.420 nan 0.000 0.216 38 P C 1.426 178.787 177.300 0.100 0.000 1.153 38 P CA 1.406 64.562 63.100 0.094 0.000 0.858 38 P CB -0.098 31.645 31.700 0.071 0.000 0.789 39 S N -0.503 115.264 115.700 0.112 0.000 2.423 39 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 39 S C 1.956 176.693 174.600 0.228 0.000 1.014 39 S CA 1.515 59.805 58.200 0.151 0.000 0.965 39 S CB -1.018 62.272 63.200 0.150 0.000 0.785 39 S HN 0.319 nan 8.310 nan 0.000 0.495 40 S N 1.836 117.639 115.700 0.172 0.000 2.474 40 S HA -0.007 4.463 4.470 -0.000 0.000 0.235 40 S C 1.354 176.060 174.600 0.178 0.000 0.997 40 S CA 0.602 58.901 58.200 0.165 0.000 0.949 40 S CB -0.386 62.902 63.200 0.146 0.000 0.766 40 S HN 0.469 nan 8.310 nan 0.000 0.517 41 K N 1.438 121.895 120.400 0.095 0.000 2.515 41 K HA 0.081 4.401 4.320 -0.000 0.000 0.196 41 K C 1.162 177.791 176.600 0.048 0.000 1.038 41 K CA 0.958 57.246 56.287 0.002 0.000 0.967 41 K CB -0.345 32.146 32.500 -0.015 0.000 0.780 41 K HN 0.565 nan 8.250 nan 0.000 0.483 42 N N -0.430 118.351 118.700 0.135 0.000 2.463 42 N HA 0.008 4.748 4.740 -0.000 0.000 0.181 42 N C 0.680 176.138 175.510 -0.086 0.000 1.078 42 N CA 0.330 53.383 53.050 0.006 0.000 0.902 42 N CB 0.193 38.648 38.487 -0.052 0.000 0.970 42 N HN 0.066 nan 8.380 nan 0.000 0.451 43 F N 0.705 120.635 119.950 -0.034 0.000 2.559 43 F HA 0.353 4.880 4.527 -0.000 0.000 0.286 43 F C 0.883 176.653 175.800 -0.050 0.000 1.108 43 F CA -0.135 57.849 58.000 -0.027 0.000 1.436 43 F CB 0.364 39.361 39.000 -0.005 0.000 1.130 43 F HN -0.113 nan 8.300 nan 0.000 0.584 44 I N -3.635 116.994 120.570 0.099 0.000 3.102 44 I HA 0.439 4.609 4.170 -0.000 0.000 0.310 44 I C -0.862 175.196 176.117 -0.099 0.000 1.246 44 I CA -1.237 60.052 61.300 -0.018 0.000 0.979 44 I CB 1.778 39.745 38.000 -0.056 0.000 1.267 44 I HN -0.298 nan 8.210 nan 0.000 0.451 45 N N 2.476 121.123 118.700 -0.088 0.000 2.439 45 N HA 0.121 4.861 4.740 -0.000 0.000 0.243 45 N C 0.917 176.338 175.510 -0.149 0.000 1.088 45 N CA 0.294 53.287 53.050 -0.094 0.000 0.940 45 N CB 1.114 39.575 38.487 -0.044 0.000 1.180 45 N HN 0.877 nan 8.380 nan 0.000 0.505 46 T N 0.146 114.539 114.554 -0.268 0.000 2.977 46 T HA -0.133 4.216 4.350 -0.000 0.000 0.271 46 T C 1.230 175.874 174.700 -0.094 0.000 1.105 46 T CA 0.974 62.843 62.100 -0.385 0.000 1.116 46 T CB -0.002 68.496 68.868 -0.617 0.000 0.878 46 T HN 0.317 nan 8.240 nan 0.000 0.509 47 D N 0.712 121.082 120.400 -0.051 0.000 2.149 47 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 47 D C 1.996 178.321 176.300 0.042 0.000 0.990 47 D CA 0.733 54.736 54.000 0.006 0.000 0.839 47 D CB -0.483 40.315 40.800 -0.003 0.000 0.948 47 D HN 0.251 nan 8.370 nan 0.000 0.460 48 V N 0.226 120.171 119.914 0.051 0.000 2.594 48 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 48 V C 1.774 178.006 176.094 0.230 0.000 1.069 48 V CA 0.906 63.275 62.300 0.114 0.000 1.082 48 V CB -0.276 31.620 31.823 0.121 0.000 0.680 48 V HN 0.276 nan 8.190 nan 0.000 0.469 49 L N -0.239 121.118 121.223 0.223 0.000 2.362 49 L HA -0.103 4.237 4.340 -0.000 0.000 0.219 49 L C 2.264 179.296 176.870 0.271 0.000 1.134 49 L CA 1.568 56.608 54.840 0.334 0.000 0.807 49 L CB -1.513 40.740 42.059 0.324 0.000 0.927 49 L HN 0.396 nan 8.230 nan 0.000 0.447 50 K N -0.268 120.221 120.400 0.149 0.000 2.280 50 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 50 K C 1.863 178.466 176.600 0.005 0.000 1.047 50 K CA 0.708 57.034 56.287 0.066 0.000 0.942 50 K CB -0.016 32.501 32.500 0.028 0.000 0.739 50 K HN 0.316 nan 8.250 nan 0.000 0.457 51 L N -0.630 120.563 121.223 -0.049 0.000 2.554 51 L HA -0.001 4.339 4.340 -0.000 0.000 0.226 51 L C 1.112 177.654 176.870 -0.547 0.000 1.137 51 L CA 0.584 55.228 54.840 -0.327 0.000 0.863 51 L CB 0.005 41.759 42.059 -0.509 0.000 0.985 51 L HN 0.104 nan 8.230 nan 0.000 0.451 52 F N -1.142 118.819 119.950 0.019 0.000 2.619 52 F HA 0.104 4.631 4.527 -0.000 0.000 0.281 52 F C 1.517 177.335 175.800 0.029 0.000 1.065 52 F CA -0.889 57.124 58.000 0.023 0.000 1.304 52 F CB -0.210 38.803 39.000 0.022 0.000 1.059 52 F HN 0.033 nan 8.300 nan 0.000 0.648 53 C N 0.323 119.752 119.300 0.214 0.000 2.362 53 C HA 0.364 4.824 4.460 -0.000 0.000 0.363 53 C C 1.587 176.619 174.990 0.070 0.000 1.220 53 C CA -0.808 58.289 59.018 0.131 0.000 2.379 53 C CB 1.172 28.978 27.740 0.110 0.000 2.351 53 C HN 0.418 nan 8.230 nan 0.000 0.582 54 D N 0.988 121.423 120.400 0.059 0.000 2.117 54 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 54 D C -0.034 176.257 176.300 -0.015 0.000 0.982 54 D CA 1.761 55.780 54.000 0.031 0.000 0.828 54 D CB 0.013 40.845 40.800 0.054 0.000 0.967 54 D HN 0.721 nan 8.370 nan 0.000 0.464 55 N N -0.569 118.100 118.700 -0.051 0.000 2.264 55 N HA 0.361 5.101 4.740 -0.000 0.000 0.288 55 N C -1.604 173.752 175.510 -0.256 0.000 1.094 55 N CA -0.618 52.318 53.050 -0.190 0.000 0.817 55 N CB 2.560 40.850 38.487 -0.329 0.000 1.604 55 N HN -0.109 nan 8.380 nan 0.000 0.473 56 L N 2.236 123.315 121.223 -0.241 0.000 2.298 56 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 56 L C -1.663 175.094 176.870 -0.188 0.000 1.013 56 L CA -0.588 54.179 54.840 -0.121 0.000 0.824 56 L CB 0.150 42.233 42.059 0.040 0.000 1.221 56 L HN 0.544 nan 8.230 nan 0.000 0.418 57 Y N 3.612 123.966 120.300 0.090 0.000 2.404 57 Y HA 0.371 4.921 4.550 -0.000 0.000 0.344 57 Y C 0.051 176.010 175.900 0.098 0.000 0.995 57 Y CA -0.289 57.858 58.100 0.079 0.000 1.201 57 Y CB 0.848 39.341 38.460 0.055 0.000 1.151 57 Y HN 0.537 nan 8.280 nan 0.000 0.517 58 D N 3.882 124.407 120.400 0.209 0.000 2.453 58 D HA 0.048 4.688 4.640 -0.000 0.000 0.238 58 D C 0.748 177.127 176.300 0.131 0.000 1.088 58 D CA -0.501 53.594 54.000 0.158 0.000 0.854 58 D CB 0.864 41.730 40.800 0.110 0.000 1.076 58 D HN 0.794 nan 8.370 nan 0.000 0.533 59 E N 3.370 123.643 120.200 0.122 0.000 2.409 59 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 59 E C 1.120 177.762 176.600 0.070 0.000 1.024 59 E CA 0.554 57.008 56.400 0.091 0.000 0.861 59 E CB 0.216 29.963 29.700 0.078 0.000 0.788 59 E HN 0.514 nan 8.360 nan 0.000 0.521 60 I N 0.910 121.521 120.570 0.069 0.000 2.494 60 I HA -0.117 4.053 4.170 -0.000 0.000 0.250 60 I C 2.686 178.831 176.117 0.047 0.000 1.112 60 I CA 0.517 61.847 61.300 0.051 0.000 1.438 60 I CB -0.120 37.907 38.000 0.045 0.000 1.111 60 I HN 0.046 nan 8.210 nan 0.000 0.431 61 K N 0.441 120.872 120.400 0.053 0.000 2.057 61 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 61 K C 0.162 176.791 176.600 0.049 0.000 1.049 61 K CA 1.394 57.709 56.287 0.047 0.000 0.931 61 K CB 0.161 32.690 32.500 0.049 0.000 0.714 61 K HN 0.078 nan 8.250 nan 0.000 0.440 62 D N -0.591 119.846 120.400 0.062 0.000 2.358 62 D HA 0.206 4.846 4.640 -0.000 0.000 0.253 62 D C -2.350 173.987 176.300 0.061 0.000 1.288 62 D CA -2.239 51.797 54.000 0.061 0.000 0.950 62 D CB 1.812 42.657 40.800 0.074 0.000 1.197 62 D HN -0.112 nan 8.370 nan 0.000 0.550 63 P HA 0.074 nan 4.420 nan 0.000 0.230 63 P C 0.673 177.997 177.300 0.039 0.000 1.158 63 P CA 0.624 63.749 63.100 0.042 0.000 0.769 63 P CB 0.261 31.981 31.700 0.034 0.000 0.807 64 L N -1.317 119.931 121.223 0.041 0.000 3.094 64 L HA 0.186 4.526 4.340 -0.000 0.000 0.254 64 L C -0.050 176.844 176.870 0.040 0.000 1.298 64 L CA -0.799 54.062 54.840 0.035 0.000 1.050 64 L CB -0.052 42.025 42.059 0.030 0.000 1.420 64 L HN -0.081 nan 8.230 nan 0.000 0.548 65 L N 1.431 122.684 121.223 0.049 0.000 2.455 65 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 65 L C 0.725 177.607 176.870 0.021 0.000 1.174 65 L CA 0.476 55.349 54.840 0.053 0.000 0.869 65 L CB 0.146 42.249 42.059 0.073 0.000 1.130 65 L HN 0.170 nan 8.230 nan 0.000 0.474 66 N N 3.701 122.411 118.700 0.017 0.000 2.399 66 N HA -0.037 4.703 4.740 -0.000 0.000 0.259 66 N C 1.060 176.555 175.510 -0.026 0.000 1.160 66 N CA -0.028 53.024 53.050 0.003 0.000 0.946 66 N CB 0.402 38.897 38.487 0.013 0.000 1.156 66 N HN 0.620 nan 8.380 nan 0.000 0.489 67 N N 5.404 124.086 118.700 -0.029 0.000 2.289 67 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 67 N C 1.292 176.781 175.510 -0.034 0.000 1.016 67 N CA 0.681 53.702 53.050 -0.049 0.000 0.872 67 N CB 0.066 38.535 38.487 -0.031 0.000 0.973 67 N HN 0.429 nan 8.380 nan 0.000 0.433 68 I N 2.053 122.615 120.570 -0.013 0.000 2.252 68 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 68 I C 1.813 177.928 176.117 -0.003 0.000 1.102 68 I CA 0.842 62.140 61.300 -0.003 0.000 1.385 68 I CB -1.352 36.651 38.000 0.004 0.000 1.064 68 I HN 0.237 nan 8.210 nan 0.000 0.414 69 N N 0.808 119.506 118.700 -0.004 0.000 2.120 69 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 69 N C 2.010 177.523 175.510 0.004 0.000 1.024 69 N CA 0.916 53.969 53.050 0.005 0.000 0.852 69 N CB 0.022 38.519 38.487 0.018 0.000 1.003 69 N HN 0.252 nan 8.380 nan 0.000 0.424 70 I N 0.558 121.103 120.570 -0.042 0.000 2.179 70 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 70 I C 2.042 178.211 176.117 0.088 0.000 1.088 70 I CA 0.958 62.214 61.300 -0.073 0.000 1.357 70 I CB -0.254 37.549 38.000 -0.329 0.000 1.051 70 I HN 0.010 nan 8.210 nan 0.000 0.409 71 V N 0.512 120.442 119.914 0.026 0.000 2.358 71 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 71 V C 2.300 178.433 176.094 0.064 0.000 1.047 71 V CA 1.766 64.096 62.300 0.050 0.000 1.035 71 V CB -0.591 31.236 31.823 0.008 0.000 0.658 71 V HN 0.415 nan 8.190 nan 0.000 0.452 72 E N -0.105 120.113 120.200 0.031 0.000 2.204 72 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 72 E C 1.961 178.556 176.600 -0.008 0.000 0.989 72 E CA 0.756 57.161 56.400 0.008 0.000 0.824 72 E CB -0.183 29.517 29.700 -0.001 0.000 0.756 72 E HN 0.627 nan 8.360 nan 0.000 0.477 73 N N -0.015 118.672 118.700 -0.021 0.000 2.521 73 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 73 N C -0.502 174.775 175.510 -0.388 0.000 1.146 73 N CA 0.162 53.109 53.050 -0.172 0.000 0.893 73 N CB 0.262 38.633 38.487 -0.193 0.000 0.975 73 N HN 0.122 nan 8.380 nan 0.000 0.451 74 H N -1.042 118.047 119.070 0.032 0.000 2.690 74 H HA 0.252 4.808 4.556 -0.000 0.000 0.368 74 H C -0.107 175.212 175.328 -0.014 0.000 1.150 74 H CA -0.627 55.449 56.048 0.047 0.000 1.174 74 H CB 1.859 31.660 29.762 0.065 0.000 1.684 74 H HN -0.027 nan 8.280 nan 0.000 0.538 75 E N 0.950 121.184 120.200 0.057 0.000 2.340 75 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 75 E C -0.642 175.691 176.600 -0.444 0.000 0.996 75 E CA 0.420 56.654 56.400 -0.277 0.000 0.869 75 E CB 0.579 29.985 29.700 -0.491 0.000 0.835 75 E HN 0.427 nan 8.360 nan 0.000 0.493 76 Y N -0.299 120.109 120.300 0.180 0.000 2.492 76 Y HA 0.491 5.041 4.550 -0.000 0.000 0.346 76 Y C -0.404 175.560 175.900 0.106 0.000 0.997 76 Y CA -0.891 57.310 58.100 0.167 0.000 1.025 76 Y CB 1.491 39.939 38.460 -0.019 0.000 1.263 76 Y HN -0.200 nan 8.280 nan 0.000 0.454 77 I N 4.625 125.393 120.570 0.331 0.000 2.439 77 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 77 I C -1.473 174.792 176.117 0.245 0.000 1.021 77 I CA -0.693 60.701 61.300 0.157 0.000 1.091 77 I CB 1.380 39.422 38.000 0.070 0.000 1.242 77 I HN 0.331 nan 8.210 nan 0.000 0.439 78 L N 7.309 128.613 121.223 0.135 0.000 2.307 78 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 78 L C -0.120 176.811 176.870 0.102 0.000 1.023 78 L CA -0.653 54.309 54.840 0.203 0.000 0.810 78 L CB 1.778 43.900 42.059 0.105 0.000 1.231 78 L HN 0.222 nan 8.230 nan 0.000 0.423 79 V N 5.032 125.045 119.914 0.166 0.000 2.320 79 V HA 0.501 4.621 4.120 -0.000 0.000 0.265 79 V C -0.460 175.689 176.094 0.093 0.000 1.048 79 V CA -0.394 61.950 62.300 0.073 0.000 0.865 79 V CB 1.021 32.888 31.823 0.072 0.000 1.043 79 V HN 0.535 nan 8.190 nan 0.000 0.474 80 L N 8.546 129.735 121.223 -0.057 0.000 2.596 80 L HA 0.698 5.038 4.340 -0.000 0.000 0.265 80 L C -2.852 173.859 176.870 -0.265 0.000 0.962 80 L CA -1.308 53.421 54.840 -0.186 0.000 0.891 80 L CB 2.672 44.495 42.059 -0.393 0.000 1.248 80 L HN 0.316 nan 8.230 nan 0.000 0.410 81 P HA 0.455 nan 4.420 nan 0.000 0.277 81 P C -1.281 175.981 177.300 -0.064 0.000 1.240 81 P CA -0.394 62.620 63.100 -0.143 0.000 0.798 81 P CB 1.174 32.794 31.700 -0.132 0.000 0.979 82 A N 1.947 124.766 122.820 -0.002 0.000 2.249 82 A HA 0.535 4.855 4.320 -0.000 0.000 0.314 82 A C 0.436 178.042 177.584 0.037 0.000 1.290 82 A CA -0.305 51.749 52.037 0.028 0.000 0.893 82 A CB -0.132 18.910 19.000 0.069 0.000 1.165 82 A HN 0.557 nan 8.150 nan 0.000 0.530 83 S N 2.079 117.793 115.700 0.024 0.000 2.617 83 S HA 0.515 4.985 4.470 -0.000 0.000 0.269 83 S C 1.333 175.975 174.600 0.070 0.000 1.292 83 S CA -0.093 58.130 58.200 0.038 0.000 1.010 83 S CB 1.338 64.548 63.200 0.016 0.000 0.944 83 S HN 1.508 nan 8.310 nan 0.000 0.536 84 A N 1.864 124.736 122.820 0.088 0.000 1.908 84 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 84 A C 2.184 179.808 177.584 0.068 0.000 1.181 84 A CA 1.819 53.914 52.037 0.096 0.000 0.627 84 A CB -1.413 17.648 19.000 0.102 0.000 0.818 84 A HN 0.993 nan 8.150 nan 0.000 0.445 85 N N -0.805 117.929 118.700 0.057 0.000 2.043 85 N HA -0.172 4.568 4.740 -0.000 0.000 0.193 85 N C 1.688 177.221 175.510 0.037 0.000 1.037 85 N CA 2.229 55.306 53.050 0.045 0.000 0.851 85 N CB -0.294 38.219 38.487 0.043 0.000 1.027 85 N HN 0.397 nan 8.380 nan 0.000 0.422 86 T N 1.574 116.150 114.554 0.037 0.000 2.788 86 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 86 T C 2.041 176.761 174.700 0.033 0.000 1.044 86 T CA 0.865 62.983 62.100 0.030 0.000 1.139 86 T CB -0.096 68.787 68.868 0.026 0.000 0.867 86 T HN 0.241 nan 8.240 nan 0.000 0.454 87 I N 1.445 122.042 120.570 0.045 0.000 2.163 87 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 87 I C 2.215 178.352 176.117 0.033 0.000 1.085 87 I CA 1.473 62.802 61.300 0.048 0.000 1.347 87 I CB -0.433 37.611 38.000 0.073 0.000 1.044 87 I HN 0.323 nan 8.210 nan 0.000 0.408 88 N N 0.317 119.036 118.700 0.033 0.000 2.244 88 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 88 N C 1.758 177.275 175.510 0.013 0.000 1.016 88 N CA 0.770 53.834 53.050 0.023 0.000 0.866 88 N CB 0.049 38.555 38.487 0.031 0.000 0.980 88 N HN 0.307 nan 8.380 nan 0.000 0.430 89 K N 0.798 121.206 120.400 0.014 0.000 2.057 89 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 89 K C 1.901 178.502 176.600 0.001 0.000 1.050 89 K CA 0.844 57.135 56.287 0.006 0.000 0.935 89 K CB -0.054 32.452 32.500 0.010 0.000 0.715 89 K HN 0.180 nan 8.250 nan 0.000 0.439 90 I N 1.131 121.705 120.570 0.007 0.000 2.226 90 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 90 I C 2.491 178.603 176.117 -0.008 0.000 1.100 90 I CA 1.147 62.449 61.300 0.004 0.000 1.374 90 I CB -0.430 37.580 38.000 0.016 0.000 1.057 90 I HN 0.136 nan 8.210 nan 0.000 0.413 91 A N 0.783 123.601 122.820 -0.004 0.000 1.972 91 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 91 A C 1.801 179.371 177.584 -0.023 0.000 1.169 91 A CA 2.106 54.136 52.037 -0.012 0.000 0.635 91 A CB -0.812 18.186 19.000 -0.004 0.000 0.810 91 A HN 0.510 nan 8.150 nan 0.000 0.446 92 N N -1.414 117.274 118.700 -0.020 0.000 2.270 92 N HA 0.336 5.076 4.740 -0.000 0.000 0.198 92 N C 0.888 176.378 175.510 -0.034 0.000 1.117 92 N CA 0.713 53.747 53.050 -0.027 0.000 0.845 92 N CB 0.457 38.931 38.487 -0.021 0.000 0.980 92 N HN 0.549 nan 8.380 nan 0.000 0.486 93 G N 0.790 109.567 108.800 -0.038 0.000 2.153 93 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 93 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 93 G C 0.031 174.913 174.900 -0.030 0.000 0.994 93 G CA -0.154 44.919 45.100 -0.045 0.000 0.698 93 G HN 0.305 nan 8.290 nan 0.000 0.521 94 I N 0.822 121.380 120.570 -0.020 0.000 2.416 94 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 94 I C 1.051 177.164 176.117 -0.006 0.000 1.051 94 I CA -0.154 61.138 61.300 -0.013 0.000 1.375 94 I CB 0.934 38.928 38.000 -0.010 0.000 1.407 94 I HN 0.391 nan 8.210 nan 0.000 0.516 95 C N 2.007 121.304 119.300 -0.005 0.000 3.498 95 C HA 0.340 4.800 4.460 -0.000 0.000 0.218 95 C C 0.340 175.332 174.990 0.004 0.000 1.284 95 C CA -0.914 58.104 59.018 0.000 0.000 1.343 95 C CB -0.901 26.838 27.740 -0.001 0.000 1.825 95 C HN 0.793 nan 8.230 nan 0.000 0.518 96 D N 0.675 121.079 120.400 0.007 0.000 2.358 96 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 96 D C 0.261 176.571 176.300 0.016 0.000 1.123 96 D CA 0.243 54.249 54.000 0.010 0.000 0.833 96 D CB -0.102 40.703 40.800 0.009 0.000 0.946 96 D HN 0.748 nan 8.370 nan 0.000 0.505 97 N N -1.297 117.414 118.700 0.018 0.000 2.825 97 N HA 0.157 4.897 4.740 -0.000 0.000 0.253 97 N C 0.171 175.693 175.510 0.021 0.000 1.426 97 N CA -0.986 52.079 53.050 0.025 0.000 0.851 97 N CB 0.896 39.404 38.487 0.035 0.000 1.470 97 N HN -0.129 nan 8.380 nan 0.000 0.517 98 L N 0.330 121.569 121.223 0.026 0.000 2.042 98 L HA 0.103 4.443 4.340 -0.000 0.000 0.210 98 L C 1.789 178.659 176.870 -0.001 0.000 1.076 98 L CA 1.494 56.342 54.840 0.014 0.000 0.749 98 L CB -0.900 41.175 42.059 0.027 0.000 0.893 98 L HN 0.759 nan 8.230 nan 0.000 0.432 99 L N -0.962 120.267 121.223 0.010 0.000 1.989 99 L HA -0.272 4.068 4.340 -0.000 0.000 0.211 99 L C 2.485 179.351 176.870 -0.007 0.000 1.071 99 L CA 2.398 57.234 54.840 -0.006 0.000 0.749 99 L CB -0.677 41.386 42.059 0.006 0.000 0.890 99 L HN 0.595 nan 8.230 nan 0.000 0.431 100 T N -4.895 109.662 114.554 0.005 0.000 2.915 100 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 100 T C 1.680 176.382 174.700 0.003 0.000 1.071 100 T CA 1.509 63.612 62.100 0.006 0.000 1.132 100 T CB -0.830 68.044 68.868 0.009 0.000 0.878 100 T HN 0.354 nan 8.240 nan 0.000 0.479 101 T N 1.706 116.260 114.554 0.000 0.000 2.777 101 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 101 T C 2.109 176.808 174.700 -0.003 0.000 1.040 101 T CA 0.999 63.099 62.100 -0.001 0.000 1.141 101 T CB -0.517 68.350 68.868 -0.002 0.000 0.868 101 T HN 0.234 nan 8.240 nan 0.000 0.444 102 V N 0.863 120.766 119.914 -0.018 0.000 2.407 102 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 102 V C 2.747 178.839 176.094 -0.004 0.000 1.055 102 V CA 1.330 63.611 62.300 -0.031 0.000 1.049 102 V CB -0.642 31.136 31.823 -0.076 0.000 0.662 102 V HN 0.605 nan 8.190 nan 0.000 0.455 103 C N -0.567 118.736 119.300 0.005 0.000 2.435 103 C HA -0.076 4.384 4.460 -0.000 0.000 0.279 103 C C 2.641 177.669 174.990 0.065 0.000 1.321 103 C CA 1.040 60.075 59.018 0.029 0.000 1.752 103 C CB -0.992 26.761 27.740 0.022 0.000 1.959 103 C HN 0.660 nan 8.230 nan 0.000 0.500 104 L N 0.773 122.025 121.223 0.048 0.000 2.072 104 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 104 L C 2.493 179.443 176.870 0.133 0.000 1.079 104 L CA 1.996 56.868 54.840 0.053 0.000 0.752 104 L CB -0.692 41.372 42.059 0.007 0.000 0.906 104 L HN 0.231 nan 8.230 nan 0.000 0.436 105 T N -0.605 114.009 114.554 0.100 0.000 2.821 105 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 105 T C 1.269 176.052 174.700 0.138 0.000 1.046 105 T CA 1.198 63.368 62.100 0.117 0.000 1.139 105 T CB -0.455 68.441 68.868 0.048 0.000 0.871 105 T HN 0.558 nan 8.240 nan 0.000 0.454 106 G N 0.706 109.559 108.800 0.087 0.000 3.820 106 G HA2 0.303 4.263 3.960 -0.000 0.000 0.293 106 G HA3 0.303 4.263 3.960 -0.000 0.000 0.293 106 G C 0.852 175.731 174.900 -0.036 0.000 1.152 106 G CA -0.400 44.697 45.100 -0.005 0.000 0.921 106 G HN 0.611 nan 8.290 nan 0.000 0.544 107 Y N -0.413 119.862 120.300 -0.041 0.000 2.241 107 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 107 Y C 2.177 178.025 175.900 -0.086 0.000 1.166 107 Y CA 1.409 59.474 58.100 -0.058 0.000 1.203 107 Y CB -0.359 38.071 38.460 -0.049 0.000 0.977 107 Y HN 0.353 nan 8.280 nan 0.000 0.529 108 Q N 0.720 120.053 119.800 -0.778 0.000 2.369 108 Q HA -0.031 4.309 4.340 -0.000 0.000 0.206 108 Q C 0.950 176.761 176.000 -0.315 0.000 0.963 108 Q CA 1.277 56.738 55.803 -0.570 0.000 0.894 108 Q CB -0.032 28.322 28.738 -0.642 0.000 0.965 108 Q HN 0.626 nan 8.270 nan 0.000 0.475 109 K N -0.244 120.019 120.400 -0.228 0.000 2.478 109 K HA 0.174 4.494 4.320 -0.000 0.000 0.205 109 K C -0.740 175.814 176.600 -0.075 0.000 1.033 109 K CA -0.304 55.924 56.287 -0.099 0.000 1.091 109 K CB 0.784 33.278 32.500 -0.009 0.000 0.844 109 K HN -0.044 nan 8.250 nan 0.000 0.507 110 L N 1.390 122.480 121.223 -0.221 0.000 2.331 110 L HA 0.345 4.685 4.340 -0.000 0.000 0.278 110 L C -0.998 175.633 176.870 -0.398 0.000 1.106 110 L CA -0.036 54.716 54.840 -0.147 0.000 0.824 110 L CB 0.100 42.123 42.059 -0.061 0.000 1.142 110 L HN -0.030 nan 8.230 nan 0.000 0.443 111 F N 5.752 125.757 119.950 0.092 0.000 2.499 111 F HA 0.491 5.018 4.527 -0.000 0.000 0.333 111 F C -0.064 175.765 175.800 0.049 0.000 1.138 111 F CA -0.505 57.566 58.000 0.118 0.000 0.945 111 F CB 1.090 40.228 39.000 0.230 0.000 1.181 111 F HN 0.185 nan 8.300 nan 0.000 0.435 112 I N 4.071 124.672 120.570 0.052 0.000 2.339 112 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 112 I C -1.045 174.908 176.117 -0.274 0.000 0.994 112 I CA -0.555 60.735 61.300 -0.016 0.000 1.191 112 I CB 1.137 39.156 38.000 0.031 0.000 1.343 112 I HN 0.411 nan 8.210 nan 0.000 0.458 113 F N 7.180 127.129 119.950 -0.003 0.000 2.310 113 F HA 0.393 4.920 4.527 -0.000 0.000 0.365 113 F C -2.193 173.560 175.800 -0.078 0.000 1.080 113 F CA -2.475 55.458 58.000 -0.112 0.000 1.187 113 F CB 0.519 39.355 39.000 -0.274 0.000 1.465 113 F HN 0.206 nan 8.300 nan 0.000 0.496 114 P HA -0.016 nan 4.420 nan 0.000 0.265 114 P C -0.503 176.794 177.300 -0.005 0.000 1.193 114 P CA 0.111 63.257 63.100 0.077 0.000 0.765 114 P CB 0.565 32.353 31.700 0.147 0.000 0.823 115 N N 3.550 122.257 118.700 0.012 0.000 2.478 115 N HA 0.546 5.286 4.740 -0.000 0.000 0.291 115 N C -1.245 174.276 175.510 0.018 0.000 1.090 115 N CA -0.360 52.677 53.050 -0.021 0.000 0.911 115 N CB 1.018 39.484 38.487 -0.035 0.000 1.546 115 N HN 0.459 nan 8.380 nan 0.000 0.500 116 M N 0.312 119.923 119.600 0.018 0.000 3.198 116 M HA 0.347 4.827 4.480 -0.000 0.000 0.273 116 M C -1.861 174.474 176.300 0.058 0.000 0.983 116 M CA -0.866 54.472 55.300 0.064 0.000 0.801 116 M CB 0.744 33.422 32.600 0.131 0.000 1.603 116 M HN 0.103 nan 8.290 nan 0.000 0.559 117 N N 0.864 119.610 118.700 0.076 0.000 2.441 117 N HA 0.222 4.962 4.740 -0.000 0.000 0.251 117 N C 0.659 176.235 175.510 0.111 0.000 1.242 117 N CA -0.116 52.976 53.050 0.069 0.000 0.898 117 N CB 0.872 39.398 38.487 0.065 0.000 1.100 117 N HN 0.682 nan 8.380 nan 0.000 0.443 118 I N 2.195 122.817 120.570 0.087 0.000 2.335 118 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 118 I C 2.227 178.454 176.117 0.182 0.000 1.129 118 I CA 1.479 62.862 61.300 0.138 0.000 1.402 118 I CB -0.190 37.857 38.000 0.078 0.000 1.069 118 I HN 0.586 nan 8.210 nan 0.000 0.424 119 R N -0.086 120.483 120.500 0.116 0.000 2.096 119 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 119 R C 2.178 178.538 176.300 0.101 0.000 1.127 119 R CA 1.831 57.986 56.100 0.091 0.000 0.968 119 R CB -0.263 30.073 30.300 0.060 0.000 0.861 119 R HN 0.339 nan 8.270 nan 0.000 0.440 120 M N -0.653 119.022 119.600 0.126 0.000 2.175 120 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 120 M C 2.099 178.492 176.300 0.155 0.000 1.063 120 M CA 1.461 56.836 55.300 0.124 0.000 1.119 120 M CB -0.500 32.179 32.600 0.132 0.000 1.377 120 M HN 0.373 nan 8.290 nan 0.000 0.415 121 W N 1.166 122.471 121.300 0.008 0.000 2.364 121 W HA -0.137 4.523 4.660 -0.000 0.000 0.281 121 W C 1.616 178.127 176.519 -0.013 0.000 1.219 121 W CA 1.569 58.915 57.345 0.001 0.000 1.220 121 W CB -0.231 29.232 29.460 0.004 0.000 1.127 121 W HN 0.263 nan 8.180 nan 0.000 0.556 122 G N 0.643 109.442 108.800 -0.002 0.000 2.920 122 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.208 122 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.208 122 G C 0.629 175.422 174.900 -0.180 0.000 1.159 122 G CA -0.330 44.697 45.100 -0.121 0.000 0.784 122 G HN 0.110 nan 8.290 nan 0.000 0.535 123 N N 1.243 119.852 118.700 -0.152 0.000 2.411 123 N HA 0.028 4.768 4.740 -0.000 0.000 0.261 123 N C -1.348 173.975 175.510 -0.311 0.000 1.248 123 N CA -0.987 51.959 53.050 -0.173 0.000 0.885 123 N CB 1.794 40.250 38.487 -0.052 0.000 1.062 123 N HN -0.079 nan 8.380 nan 0.000 0.471 124 P HA -0.119 nan 4.420 nan 0.000 0.215 124 P C 0.927 177.911 177.300 -0.527 0.000 1.157 124 P CA 1.597 64.340 63.100 -0.595 0.000 0.868 124 P CB -0.031 31.151 31.700 -0.862 0.000 0.788 125 F N -1.258 118.644 119.950 -0.080 0.000 2.171 125 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 125 F C 2.278 178.025 175.800 -0.089 0.000 1.090 125 F CA 0.349 58.307 58.000 -0.070 0.000 1.293 125 F CB -1.353 37.617 39.000 -0.049 0.000 1.013 125 F HN -0.135 nan 8.300 nan 0.000 0.486 126 L N 0.335 121.559 121.223 0.002 0.000 2.017 126 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 126 L C 2.397 179.164 176.870 -0.171 0.000 1.073 126 L CA 1.820 56.619 54.840 -0.067 0.000 0.745 126 L CB -0.935 41.059 42.059 -0.108 0.000 0.894 126 L HN 0.030 nan 8.230 nan 0.000 0.432 127 Q N 0.231 119.867 119.800 -0.273 0.000 2.124 127 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 127 Q C 2.246 178.139 176.000 -0.179 0.000 0.977 127 Q CA 1.669 57.286 55.803 -0.310 0.000 0.850 127 Q CB -0.321 28.206 28.738 -0.351 0.000 0.901 127 Q HN 0.616 nan 8.270 nan 0.000 0.429 128 K N 0.355 120.682 120.400 -0.122 0.000 2.097 128 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 128 K C 1.779 178.353 176.600 -0.043 0.000 1.049 128 K CA 1.125 57.373 56.287 -0.065 0.000 0.933 128 K CB -0.140 32.349 32.500 -0.019 0.000 0.717 128 K HN 0.328 nan 8.250 nan 0.000 0.442 129 N N 0.755 119.435 118.700 -0.034 0.000 2.244 129 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 129 N C 1.841 177.333 175.510 -0.030 0.000 1.016 129 N CA 0.567 53.605 53.050 -0.020 0.000 0.866 129 N CB 0.013 38.498 38.487 -0.003 0.000 0.980 129 N HN 0.084 nan 8.380 nan 0.000 0.430 130 I N 1.083 121.617 120.570 -0.059 0.000 2.315 130 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 130 I C 1.381 177.481 176.117 -0.028 0.000 1.117 130 I CA 1.013 62.287 61.300 -0.043 0.000 1.404 130 I CB -0.137 37.805 38.000 -0.098 0.000 1.071 130 I HN 0.119 nan 8.210 nan 0.000 0.419 131 D N 0.617 120.990 120.400 -0.045 0.000 2.117 131 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 131 D C 2.008 178.297 176.300 -0.018 0.000 0.982 131 D CA 1.006 54.988 54.000 -0.030 0.000 0.828 131 D CB -0.297 40.478 40.800 -0.040 0.000 0.967 131 D HN 0.155 nan 8.370 nan 0.000 0.464 132 L N 0.695 121.906 121.223 -0.021 0.000 2.042 132 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 132 L C 2.148 179.011 176.870 -0.012 0.000 1.076 132 L CA 1.349 56.179 54.840 -0.017 0.000 0.749 132 L CB -0.515 41.533 42.059 -0.018 0.000 0.893 132 L HN 0.006 nan 8.230 nan 0.000 0.432 133 L N -0.819 120.400 121.223 -0.006 0.000 2.017 133 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 133 L C 2.612 179.487 176.870 0.007 0.000 1.073 133 L CA 1.571 56.412 54.840 0.002 0.000 0.745 133 L CB -0.556 41.510 42.059 0.012 0.000 0.894 133 L HN 0.212 nan 8.230 nan 0.000 0.432 134 K N 0.116 120.522 120.400 0.011 0.000 2.057 134 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 134 K C 1.605 178.209 176.600 0.007 0.000 1.049 134 K CA 1.650 57.946 56.287 0.015 0.000 0.931 134 K CB -0.307 32.207 32.500 0.023 0.000 0.714 134 K HN 0.413 nan 8.250 nan 0.000 0.440 135 N N 0.746 119.447 118.700 0.001 0.000 2.571 135 N HA -0.043 4.697 4.740 -0.000 0.000 0.189 135 N C 0.301 175.811 175.510 0.000 0.000 1.154 135 N CA 0.116 53.165 53.050 -0.001 0.000 0.907 135 N CB 0.164 38.648 38.487 -0.006 0.000 0.977 135 N HN 0.159 nan 8.380 nan 0.000 0.449 136 N N 0.734 119.437 118.700 0.004 0.000 2.433 136 N HA 0.037 4.777 4.740 -0.000 0.000 0.270 136 N C -0.990 174.541 175.510 0.035 0.000 1.354 136 N CA 0.114 53.172 53.050 0.013 0.000 0.889 136 N CB 0.936 39.421 38.487 -0.003 0.000 1.285 136 N HN 0.004 nan 8.380 nan 0.000 0.503 137 D N -0.128 120.281 120.400 0.014 0.000 2.945 137 D HA -0.133 4.507 4.640 -0.000 0.000 0.225 137 D C -0.747 175.532 176.300 -0.035 0.000 1.158 137 D CA 0.662 54.657 54.000 -0.008 0.000 0.805 137 D CB -0.897 39.902 40.800 -0.001 0.000 1.098 137 D HN 0.042 nan 8.370 nan 0.000 0.426 138 V N 0.779 120.681 119.914 -0.021 0.000 2.370 138 V HA 0.204 4.324 4.120 -0.000 0.000 0.279 138 V C 0.557 176.613 176.094 -0.064 0.000 1.029 138 V CA -0.778 61.490 62.300 -0.053 0.000 0.870 138 V CB 1.754 33.578 31.823 0.001 0.000 0.984 138 V HN -0.061 nan 8.190 nan 0.000 0.451 139 K N 4.382 124.685 120.400 -0.162 0.000 2.378 139 K HA 0.330 4.650 4.320 -0.000 0.000 0.288 139 K C -0.623 176.089 176.600 0.186 0.000 1.057 139 K CA -0.052 56.214 56.287 -0.036 0.000 0.971 139 K CB 1.161 33.470 32.500 -0.318 0.000 0.975 139 K HN 0.408 nan 8.250 nan 0.000 0.475 140 V N 5.024 125.090 119.914 0.253 0.000 2.350 140 V HA 0.121 4.241 4.120 -0.000 0.000 0.285 140 V C -0.303 175.808 176.094 0.029 0.000 1.014 140 V CA -1.145 61.232 62.300 0.128 0.000 0.831 140 V CB 0.639 32.518 31.823 0.093 0.000 1.000 140 V HN 0.601 nan 8.190 nan 0.000 0.433 141 Y N 3.531 123.464 120.300 -0.612 0.000 2.480 141 Y HA 0.197 4.747 4.550 -0.000 0.000 0.338 141 Y C 0.975 176.639 175.900 -0.394 0.000 1.220 141 Y CA 0.430 57.910 58.100 -1.034 0.000 1.430 141 Y CB 0.975 38.547 38.460 -1.481 0.000 1.311 141 Y HN 0.619 nan 8.280 nan 0.000 0.575 142 S N 8.373 123.648 115.700 -0.708 0.000 2.439 142 S HA 0.259 4.729 4.470 -0.000 0.000 0.282 142 S C -2.505 171.876 174.600 -0.365 0.000 1.170 142 S CA -1.199 56.777 58.200 -0.374 0.000 1.054 142 S CB 0.476 63.495 63.200 -0.302 0.000 0.956 142 S HN 0.501 nan 8.310 nan 0.000 0.490 143 P HA 0.004 nan 4.420 nan 0.000 0.263 143 P C -0.505 176.701 177.300 -0.157 0.000 1.175 143 P CA 0.127 63.089 63.100 -0.229 0.000 0.761 143 P CB 0.371 31.646 31.700 -0.709 0.000 0.794 144 D N 3.044 123.440 120.400 -0.006 0.000 2.264 144 D HA 0.247 4.887 4.640 -0.000 0.000 0.249 144 D C 0.218 176.483 176.300 -0.058 0.000 1.070 144 D CA 0.249 54.245 54.000 -0.006 0.000 0.912 144 D CB 0.610 41.454 40.800 0.073 0.000 1.193 144 D HN 0.164 nan 8.370 nan 0.000 0.427 145 M N 2.041 121.614 119.600 -0.045 0.000 2.364 145 M HA 0.383 4.863 4.480 -0.000 0.000 0.334 145 M C 0.034 176.329 176.300 -0.007 0.000 1.107 145 M CA -0.433 54.844 55.300 -0.039 0.000 0.988 145 M CB 1.435 34.013 32.600 -0.037 0.000 1.673 145 M HN 0.372 nan 8.290 nan 0.000 0.441 146 N N 0.462 119.166 118.700 0.006 0.000 3.411 146 N HA 0.204 4.944 4.740 -0.000 0.000 0.312 146 N C -1.585 173.955 175.510 0.050 0.000 1.454 146 N CA -0.606 52.459 53.050 0.025 0.000 0.863 146 N CB 1.325 39.828 38.487 0.026 0.000 1.747 146 N HN 0.339 nan 8.380 nan 0.000 0.474 147 K N 1.143 121.586 120.400 0.071 0.000 2.368 147 K HA 0.307 4.627 4.320 -0.000 0.000 0.282 147 K C -0.356 176.372 176.600 0.212 0.000 1.035 147 K CA 0.130 56.498 56.287 0.136 0.000 0.973 147 K CB 0.583 33.153 32.500 0.117 0.000 0.957 147 K HN 0.467 nan 8.250 nan 0.000 0.474 148 S N 2.573 118.418 115.700 0.242 0.000 2.569 148 S HA 0.490 4.960 4.470 -0.000 0.000 0.280 148 S C -1.428 173.174 174.600 0.003 0.000 1.111 148 S CA -0.843 57.466 58.200 0.182 0.000 0.887 148 S CB 0.619 63.867 63.200 0.079 0.000 1.095 148 S HN 0.406 nan 8.310 nan 0.000 0.476 149 F N 3.441 123.193 119.950 -0.331 0.000 2.421 149 F HA 0.406 4.933 4.527 -0.000 0.000 0.358 149 F C 0.356 175.986 175.800 -0.283 0.000 1.115 149 F CA -0.308 57.307 58.000 -0.643 0.000 1.160 149 F CB 0.582 39.225 39.000 -0.595 0.000 1.123 149 F HN 0.704 nan 8.300 nan 0.000 0.508 150 E N 7.564 127.350 120.200 -0.690 0.000 2.052 150 E HA 0.130 4.480 4.350 -0.000 0.000 0.283 150 E C 1.411 177.643 176.600 -0.613 0.000 1.071 150 E CA -0.288 55.844 56.400 -0.447 0.000 0.851 150 E CB 0.536 30.045 29.700 -0.318 0.000 1.066 150 E HN 0.881 nan 8.360 nan 0.000 0.396 151 I N 1.930 122.343 120.570 -0.263 0.000 2.264 151 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 151 I C 1.872 177.910 176.117 -0.130 0.000 1.111 151 I CA 1.572 62.809 61.300 -0.105 0.000 1.382 151 I CB -0.503 37.555 38.000 0.096 0.000 1.060 151 I HN 0.384 nan 8.210 nan 0.000 0.418 152 S N 1.822 117.447 115.700 -0.125 0.000 2.368 152 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 152 S C 2.025 176.555 174.600 -0.116 0.000 1.030 152 S CA 1.421 59.567 58.200 -0.089 0.000 0.999 152 S CB -0.826 62.335 63.200 -0.065 0.000 0.844 152 S HN 0.763 nan 8.310 nan 0.000 0.459 153 S N -0.103 115.483 115.700 -0.190 0.000 2.497 153 S HA 0.496 4.966 4.470 -0.000 0.000 0.218 153 S C 1.665 176.125 174.600 -0.233 0.000 1.023 153 S CA 0.511 58.606 58.200 -0.175 0.000 0.913 153 S CB -0.314 62.792 63.200 -0.158 0.000 0.800 153 S HN 1.510 nan 8.310 nan 0.000 0.505 154 G N 2.353 110.867 108.800 -0.475 0.000 2.148 154 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 154 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 154 G C 0.002 174.623 174.900 -0.465 0.000 0.981 154 G CA 0.314 45.079 45.100 -0.558 0.000 0.670 154 G HN 0.975 nan 8.290 nan 0.000 0.528 155 R N -1.543 118.673 120.500 -0.473 0.000 2.873 155 R HA 0.764 5.104 4.340 -0.000 0.000 0.264 155 R C -0.704 175.427 176.300 -0.282 0.000 1.026 155 R CA -1.173 54.811 56.100 -0.194 0.000 1.002 155 R CB 1.127 31.384 30.300 -0.072 0.000 1.174 155 R HN 0.064 nan 8.270 nan 0.000 0.488 156 Y N 0.562 120.833 120.300 -0.047 0.000 2.310 156 Y HA 0.427 4.977 4.550 -0.000 0.000 0.326 156 Y C 0.098 175.985 175.900 -0.021 0.000 1.151 156 Y CA 0.017 58.112 58.100 -0.008 0.000 1.195 156 Y CB 1.570 40.060 38.460 0.051 0.000 1.210 156 Y HN 0.417 nan 8.280 nan 0.000 0.483 157 K N 1.182 121.645 120.400 0.103 0.000 2.522 157 K HA 0.317 4.637 4.320 -0.000 0.000 0.275 157 K C -1.519 175.119 176.600 0.062 0.000 1.006 157 K CA -1.371 54.951 56.287 0.058 0.000 0.890 157 K CB 1.664 34.165 32.500 0.001 0.000 1.475 157 K HN 0.414 nan 8.250 nan 0.000 0.441 158 N N 1.440 120.165 118.700 0.041 0.000 2.458 158 N HA 0.249 4.989 4.740 -0.000 0.000 0.270 158 N C -0.898 174.624 175.510 0.020 0.000 1.102 158 N CA 0.302 53.372 53.050 0.034 0.000 0.967 158 N CB 0.392 38.894 38.487 0.024 0.000 1.078 158 N HN 0.470 nan 8.380 nan 0.000 0.471 159 N N 1.222 119.930 118.700 0.014 0.000 3.339 159 N HA 0.307 5.047 4.740 -0.000 0.000 0.275 159 N C -1.293 174.202 175.510 -0.025 0.000 1.514 159 N CA -0.545 52.504 53.050 -0.003 0.000 0.879 159 N CB 0.968 39.457 38.487 0.003 0.000 1.557 159 N HN 0.237 nan 8.380 nan 0.000 0.524 160 I N 1.506 122.041 120.570 -0.060 0.000 2.710 160 I HA 0.034 4.204 4.170 -0.000 0.000 0.286 160 I C 0.866 176.954 176.117 -0.050 0.000 1.181 160 I CA 0.523 61.758 61.300 -0.108 0.000 1.430 160 I CB 0.644 38.527 38.000 -0.194 0.000 1.367 160 I HN 0.511 nan 8.210 nan 0.000 0.577 161 T N 4.009 118.541 114.554 -0.037 0.000 2.930 161 T HA 0.535 4.885 4.350 -0.000 0.000 0.290 161 T C -0.104 174.596 174.700 -0.000 0.000 1.052 161 T CA -1.210 60.891 62.100 0.002 0.000 1.017 161 T CB 1.704 70.587 68.868 0.025 0.000 1.137 161 T HN 0.211 nan 8.240 nan 0.000 0.511 162 M N 2.629 122.241 119.600 0.019 0.000 2.243 162 M HA 0.309 4.789 4.480 -0.000 0.000 0.341 162 M C -2.081 174.230 176.300 0.018 0.000 1.130 162 M CA -2.391 52.921 55.300 0.019 0.000 1.162 162 M CB -0.217 32.434 32.600 0.085 0.000 1.497 162 M HN 0.568 nan 8.290 nan 0.000 0.456 163 P HA 0.158 nan 4.420 nan 0.000 0.280 163 P C -1.062 176.225 177.300 -0.022 0.000 1.244 163 P CA -0.495 62.549 63.100 -0.094 0.000 0.784 163 P CB 0.188 31.641 31.700 -0.413 0.000 0.913 164 N N 2.444 121.127 118.700 -0.028 0.000 2.381 164 N HA 0.029 4.769 4.740 -0.000 0.000 0.254 164 N C 1.262 176.723 175.510 -0.081 0.000 1.264 164 N CA -0.570 52.440 53.050 -0.067 0.000 0.942 164 N CB 0.218 38.674 38.487 -0.051 0.000 1.190 164 N HN 0.402 nan 8.380 nan 0.000 0.495 165 I N -0.657 119.836 120.570 -0.129 0.000 2.286 165 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 165 I C 1.182 177.248 176.117 -0.084 0.000 1.115 165 I CA 1.649 62.881 61.300 -0.114 0.000 1.392 165 I CB -0.071 37.852 38.000 -0.128 0.000 1.065 165 I HN 0.531 nan 8.210 nan 0.000 0.418 166 E N 1.163 121.330 120.200 -0.055 0.000 2.058 166 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 166 E C 1.857 178.467 176.600 0.017 0.000 0.997 166 E CA 2.109 58.493 56.400 -0.028 0.000 0.801 166 E CB -0.517 29.181 29.700 -0.003 0.000 0.746 166 E HN 0.625 nan 8.360 nan 0.000 0.450 167 N N -0.273 118.459 118.700 0.053 0.000 2.166 167 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 167 N C 1.665 177.284 175.510 0.182 0.000 1.019 167 N CA 0.936 54.084 53.050 0.164 0.000 0.856 167 N CB 0.070 38.687 38.487 0.217 0.000 0.993 167 N HN -0.057 nan 8.380 nan 0.000 0.426 168 V N 1.656 121.569 119.914 -0.002 0.000 2.261 168 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 168 V C 2.235 178.360 176.094 0.051 0.000 1.047 168 V CA 1.472 63.728 62.300 -0.073 0.000 1.015 168 V CB -0.601 31.026 31.823 -0.326 0.000 0.642 168 V HN 0.292 nan 8.190 nan 0.000 0.446 169 L N 0.472 121.667 121.223 -0.046 0.000 2.013 169 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 169 L C 2.581 179.417 176.870 -0.057 0.000 1.073 169 L CA 2.208 56.984 54.840 -0.106 0.000 0.753 169 L CB -0.854 41.075 42.059 -0.217 0.000 0.890 169 L HN 0.486 nan 8.230 nan 0.000 0.432 170 N N 0.100 118.821 118.700 0.035 0.000 2.166 170 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 170 N C 1.984 177.591 175.510 0.161 0.000 1.019 170 N CA 1.373 54.471 53.050 0.079 0.000 0.856 170 N CB -0.019 38.537 38.487 0.116 0.000 0.993 170 N HN 0.236 nan 8.380 nan 0.000 0.426 171 F N 1.233 121.264 119.950 0.136 0.000 2.259 171 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 171 F C 2.112 177.982 175.800 0.117 0.000 1.088 171 F CA 0.697 58.826 58.000 0.214 0.000 1.358 171 F CB -0.112 39.144 39.000 0.427 0.000 1.040 171 F HN -0.166 nan 8.300 nan 0.000 0.505 172 V N 0.115 119.993 119.914 -0.060 0.000 2.446 172 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 172 V C 2.172 178.025 176.094 -0.401 0.000 1.039 172 V CA 1.487 63.418 62.300 -0.615 0.000 1.045 172 V CB -0.380 31.046 31.823 -0.662 0.000 0.681 172 V HN 0.281 nan 8.190 nan 0.000 0.459 173 L N -0.420 120.646 121.223 -0.261 0.000 2.446 173 L HA 0.127 4.467 4.340 -0.000 0.000 0.219 173 L C 0.705 177.536 176.870 -0.065 0.000 1.116 173 L CA 0.402 55.114 54.840 -0.213 0.000 0.844 173 L CB -0.266 41.563 42.059 -0.382 0.000 0.970 173 L HN 0.375 nan 8.230 nan 0.000 0.457 174 N N 0.000 118.676 118.700 -0.040 0.000 1.763 174 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 174 N CA 0.000 53.051 53.050 0.001 0.000 0.885 174 N CB 0.000 38.499 38.487 0.020 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667