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_D 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 0.000 176.075 176.300 -0.376 0.000 1.140 1 M CA 0.000 55.141 55.300 -0.265 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 Y N 0.410 120.608 120.300 -0.169 0.000 2.534 2 Y HA 0.792 5.342 4.550 -0.000 0.000 0.338 2 Y C 1.580 177.611 175.900 0.219 0.000 1.279 2 Y CA 0.156 58.257 58.100 0.001 0.000 1.436 2 Y CB 0.316 38.718 38.460 -0.098 0.000 1.573 2 Y HN 0.749 nan 8.280 nan 0.000 0.567 3 G N -0.003 109.160 108.800 0.605 0.000 2.683 3 G HA2 0.170 4.130 3.960 -0.000 0.000 0.260 3 G HA3 0.170 4.130 3.960 -0.000 0.000 0.260 3 G C -0.848 174.391 174.900 0.565 0.000 1.238 3 G CA -0.772 44.605 45.100 0.461 0.000 0.934 3 G HN 0.455 nan 8.290 nan 0.000 0.534 4 K N -0.731 119.877 120.400 0.347 0.000 2.448 4 K HA 0.215 4.535 4.320 -0.000 0.000 0.278 4 K C -0.320 176.558 176.600 0.462 0.000 1.009 4 K CA 0.149 56.632 56.287 0.325 0.000 0.995 4 K CB 0.935 33.491 32.500 0.093 0.000 0.917 4 K HN 0.308 nan 8.250 nan 0.000 0.481 5 L N 3.893 125.348 121.223 0.388 0.000 2.365 5 L HA 0.461 4.801 4.340 -0.000 0.000 0.273 5 L C -1.620 175.316 176.870 0.110 0.000 1.000 5 L CA -1.198 53.748 54.840 0.175 0.000 0.819 5 L CB 1.323 43.132 42.059 -0.418 0.000 1.284 5 L HN 0.486 nan 8.230 nan 0.000 0.418 6 L N 5.626 126.784 121.223 -0.109 0.000 2.322 6 L HA 0.588 4.928 4.340 -0.000 0.000 0.281 6 L C -1.020 175.736 176.870 -0.189 0.000 1.014 6 L CA -0.071 54.585 54.840 -0.306 0.000 0.815 6 L CB 1.543 43.148 42.059 -0.756 0.000 1.247 6 L HN 0.508 nan 8.230 nan 0.000 0.421 7 I N 4.690 125.156 120.570 -0.174 0.000 2.336 7 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 7 I C -0.695 175.287 176.117 -0.225 0.000 0.991 7 I CA -0.384 60.801 61.300 -0.193 0.000 1.227 7 I CB 1.213 39.080 38.000 -0.222 0.000 1.366 7 I HN 0.569 nan 8.210 nan 0.000 0.466 8 C N 6.748 125.941 119.300 -0.179 0.000 2.206 8 C HA 0.619 5.079 4.460 -0.000 0.000 0.324 8 C C 0.800 175.679 174.990 -0.184 0.000 1.120 8 C CA -0.605 58.310 59.018 -0.171 0.000 1.546 8 C CB -0.458 27.229 27.740 -0.089 0.000 2.023 8 C HN 0.786 nan 8.230 nan 0.000 0.448 9 A N 3.637 126.276 122.820 -0.301 0.000 2.301 9 A HA 0.732 5.052 4.320 -0.000 0.000 0.298 9 A C 0.503 178.054 177.584 -0.055 0.000 1.185 9 A CA -0.111 51.792 52.037 -0.223 0.000 0.830 9 A CB 0.494 19.283 19.000 -0.352 0.000 1.112 9 A HN 0.831 nan 8.150 nan 0.000 0.508 10 T N -1.151 113.378 114.554 -0.042 0.000 2.938 10 T HA 0.642 4.992 4.350 -0.000 0.000 0.285 10 T C 0.417 175.060 174.700 -0.095 0.000 1.028 10 T CA -0.073 62.015 62.100 -0.021 0.000 1.005 10 T CB 1.421 70.276 68.868 -0.021 0.000 1.157 10 T HN 1.397 nan 8.240 nan 0.000 0.550 11 A N 1.464 124.214 122.820 -0.118 0.000 3.046 11 A HA 0.462 4.782 4.320 -0.000 0.000 0.259 11 A C 0.801 178.098 177.584 -0.478 0.000 1.843 11 A CA -0.342 51.492 52.037 -0.338 0.000 1.451 11 A CB -1.632 17.333 19.000 -0.059 0.000 1.025 11 A HN 0.879 nan 8.150 nan 0.000 0.625 12 S N 0.209 115.635 115.700 -0.457 0.000 2.565 12 S HA 0.387 4.857 4.470 -0.000 0.000 0.290 12 S C 1.105 175.435 174.600 -0.450 0.000 1.150 12 S CA -0.592 57.420 58.200 -0.312 0.000 1.058 12 S CB 0.571 63.675 63.200 -0.160 0.000 1.032 12 S HN 0.654 nan 8.310 nan 0.000 0.510 13 I N 3.969 124.433 120.570 -0.177 0.000 2.399 13 I HA -0.145 4.025 4.170 -0.000 0.000 0.254 13 I C 1.570 177.687 176.117 0.000 0.000 1.146 13 I CA 1.691 63.010 61.300 0.032 0.000 1.412 13 I CB -0.495 37.602 38.000 0.162 0.000 1.076 13 I HN 0.710 nan 8.210 nan 0.000 0.432 14 N N -0.074 118.601 118.700 -0.042 0.000 2.571 14 N HA -0.069 4.671 4.740 -0.000 0.000 0.189 14 N C 1.900 177.398 175.510 -0.019 0.000 1.154 14 N CA 0.848 53.896 53.050 -0.004 0.000 0.907 14 N CB -0.044 38.440 38.487 -0.006 0.000 0.977 14 N HN 0.367 nan 8.380 nan 0.000 0.449 15 V N 2.283 122.142 119.914 -0.091 0.000 2.913 15 V HA -0.126 3.994 4.120 -0.000 0.000 0.260 15 V C 2.021 178.136 176.094 0.034 0.000 1.098 15 V CA 0.803 63.075 62.300 -0.045 0.000 1.121 15 V CB -0.463 31.302 31.823 -0.097 0.000 0.714 15 V HN 0.315 nan 8.190 nan 0.000 0.487 16 I N -1.991 118.609 120.570 0.049 0.000 2.756 16 I HA -0.099 4.071 4.170 -0.000 0.000 0.262 16 I C 1.376 177.517 176.117 0.041 0.000 1.225 16 I CA 1.856 63.198 61.300 0.070 0.000 1.472 16 I CB -0.656 37.408 38.000 0.107 0.000 1.094 16 I HN 0.324 nan 8.210 nan 0.000 0.454 17 N N 0.369 119.111 118.700 0.070 0.000 2.234 17 N HA 0.196 4.936 4.740 -0.000 0.000 0.227 17 N C 1.285 176.862 175.510 0.112 0.000 1.151 17 N CA -0.230 52.877 53.050 0.096 0.000 0.865 17 N CB 0.543 39.175 38.487 0.241 0.000 1.066 17 N HN 0.177 nan 8.380 nan 0.000 0.515 18 I N 2.360 122.974 120.570 0.073 0.000 2.567 18 I HA -0.271 3.899 4.170 -0.000 0.000 0.257 18 I C 2.063 178.195 176.117 0.026 0.000 1.184 18 I CA 1.178 62.534 61.300 0.093 0.000 1.451 18 I CB -0.279 37.763 38.000 0.071 0.000 1.089 18 I HN 0.325 nan 8.210 nan 0.000 0.441 19 N N -0.407 118.185 118.700 -0.180 0.000 2.223 19 N HA -0.279 4.461 4.740 -0.000 0.000 0.185 19 N C 1.681 176.977 175.510 -0.356 0.000 1.016 19 N CA 1.627 54.420 53.050 -0.429 0.000 0.863 19 N CB -0.890 37.101 38.487 -0.826 0.000 0.983 19 N HN 0.456 nan 8.380 nan 0.000 0.429 20 H N -0.026 118.962 119.070 -0.137 0.000 2.387 20 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 20 H C 1.511 176.730 175.328 -0.181 0.000 1.090 20 H CA 1.267 57.211 56.048 -0.173 0.000 1.332 20 H CB -0.482 29.148 29.762 -0.219 0.000 1.386 20 H HN 0.355 nan 8.280 nan 0.000 0.516 21 Y N 0.514 120.812 120.300 -0.003 0.000 2.200 21 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 21 Y C 2.809 178.685 175.900 -0.040 0.000 1.137 21 Y CA 0.652 58.721 58.100 -0.051 0.000 1.163 21 Y CB -0.396 37.994 38.460 -0.116 0.000 0.988 21 Y HN 0.043 nan 8.280 nan 0.000 0.518 22 I N -1.010 119.625 120.570 0.108 0.000 2.127 22 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 22 I C 2.154 178.335 176.117 0.107 0.000 1.075 22 I CA 1.287 62.635 61.300 0.081 0.000 1.334 22 I CB -0.693 37.345 38.000 0.063 0.000 1.040 22 I HN 0.025 nan 8.210 nan 0.000 0.405 23 V N 0.533 120.497 119.914 0.083 0.000 2.343 23 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 23 V C 2.533 178.691 176.094 0.107 0.000 1.051 23 V CA 1.745 64.115 62.300 0.117 0.000 1.036 23 V CB -0.641 31.244 31.823 0.103 0.000 0.654 23 V HN 0.398 nan 8.190 nan 0.000 0.451 24 E N 0.216 120.466 120.200 0.083 0.000 2.031 24 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 24 E C 2.240 178.974 176.600 0.224 0.000 0.994 24 E CA 1.243 57.706 56.400 0.105 0.000 0.800 24 E CB -0.438 29.273 29.700 0.020 0.000 0.752 24 E HN 0.509 nan 8.360 nan 0.000 0.447 25 L N 0.957 122.311 121.223 0.218 0.000 2.191 25 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 25 L C 2.353 179.464 176.870 0.401 0.000 1.103 25 L CA 0.947 55.992 54.840 0.342 0.000 0.769 25 L CB -0.363 41.787 42.059 0.152 0.000 0.908 25 L HN 0.011 nan 8.230 nan 0.000 0.438 26 K N -0.026 120.520 120.400 0.243 0.000 2.442 26 K HA -0.128 4.192 4.320 -0.000 0.000 0.198 26 K C 1.711 178.391 176.600 0.133 0.000 1.042 26 K CA 0.704 57.109 56.287 0.198 0.000 0.958 26 K CB 0.075 32.663 32.500 0.146 0.000 0.766 26 K HN 0.390 nan 8.250 nan 0.000 0.474 27 Q N -0.688 119.164 119.800 0.087 0.000 2.425 27 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 27 Q C 0.575 176.349 176.000 -0.376 0.000 0.933 27 Q CA 0.949 56.664 55.803 -0.146 0.000 0.939 27 Q CB 0.227 28.825 28.738 -0.234 0.000 1.044 27 Q HN 0.534 nan 8.270 nan 0.000 0.513 28 H N -2.269 116.832 119.070 0.053 0.000 3.440 28 H HA 0.267 4.823 4.556 -0.000 0.000 0.259 28 H C -0.667 174.442 175.328 -0.364 0.000 1.120 28 H CA -0.096 55.865 56.048 -0.144 0.000 1.191 28 H CB 0.715 30.322 29.762 -0.259 0.000 1.537 28 H HN -0.049 nan 8.280 nan 0.000 0.547 29 F N 0.584 120.658 119.950 0.206 0.000 2.520 29 F HA 0.232 4.759 4.527 -0.000 0.000 0.322 29 F C 0.710 176.593 175.800 0.138 0.000 1.103 29 F CA -1.185 56.931 58.000 0.193 0.000 0.926 29 F CB 1.717 40.815 39.000 0.162 0.000 1.154 29 F HN -0.125 nan 8.300 nan 0.000 0.453 30 D N 0.846 121.413 120.400 0.279 0.000 2.170 30 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 30 D C 0.143 176.547 176.300 0.174 0.000 1.004 30 D CA 1.790 55.894 54.000 0.173 0.000 0.860 30 D CB 0.254 41.140 40.800 0.143 0.000 0.931 30 D HN 0.605 nan 8.370 nan 0.000 0.448 31 E N -1.169 119.170 120.200 0.230 0.000 2.356 31 E HA 0.463 4.813 4.350 -0.000 0.000 0.275 31 E C -1.435 175.299 176.600 0.224 0.000 0.904 31 E CA -0.557 55.957 56.400 0.191 0.000 0.757 31 E CB 3.375 33.166 29.700 0.150 0.000 1.232 31 E HN -0.308 nan 8.360 nan 0.000 0.442 32 V N 2.918 122.935 119.914 0.171 0.000 2.447 32 V HA 0.343 4.463 4.120 -0.000 0.000 0.292 32 V C -0.769 175.393 176.094 0.114 0.000 1.021 32 V CA -0.714 61.660 62.300 0.124 0.000 0.850 32 V CB 1.340 33.224 31.823 0.100 0.000 1.005 32 V HN 0.625 nan 8.190 nan 0.000 0.426 33 N N 3.785 122.566 118.700 0.134 0.000 2.432 33 N HA 0.802 5.542 4.740 -0.000 0.000 0.292 33 N C -1.045 174.487 175.510 0.037 0.000 1.193 33 N CA -0.744 52.379 53.050 0.122 0.000 0.878 33 N CB 2.777 41.456 38.487 0.321 0.000 1.252 33 N HN 0.599 nan 8.380 nan 0.000 0.520 34 I N 0.922 121.500 120.570 0.013 0.000 2.865 34 I HA 0.494 4.664 4.170 -0.000 0.000 0.302 34 I C -1.755 174.330 176.117 -0.054 0.000 1.140 34 I CA -0.781 60.451 61.300 -0.113 0.000 1.021 34 I CB 2.079 39.952 38.000 -0.212 0.000 1.233 34 I HN 0.365 nan 8.210 nan 0.000 0.427 35 L N 6.526 127.611 121.223 -0.231 0.000 2.470 35 L HA 0.541 4.881 4.340 -0.000 0.000 0.268 35 L C -1.730 174.971 176.870 -0.282 0.000 0.964 35 L CA -0.382 54.410 54.840 -0.080 0.000 0.839 35 L CB 1.709 43.770 42.059 0.003 0.000 1.276 35 L HN 0.519 nan 8.230 nan 0.000 0.403 36 F N 1.397 121.378 119.950 0.052 0.000 2.483 36 F HA 0.477 5.004 4.527 -0.000 0.000 0.329 36 F C 0.853 176.669 175.800 0.027 0.000 1.064 36 F CA -0.398 57.618 58.000 0.027 0.000 0.986 36 F CB 2.107 41.125 39.000 0.030 0.000 1.218 36 F HN 0.478 nan 8.300 nan 0.000 0.484 37 S N 1.103 116.938 115.700 0.224 0.000 2.601 37 S HA 0.314 4.784 4.470 -0.000 0.000 0.271 37 S C -2.173 172.515 174.600 0.147 0.000 1.305 37 S CA -1.096 57.184 58.200 0.135 0.000 1.022 37 S CB 1.469 64.722 63.200 0.089 0.000 0.940 37 S HN 0.352 nan 8.310 nan 0.000 0.525 38 P HA -0.069 nan 4.420 nan 0.000 0.216 38 P C 1.391 178.750 177.300 0.098 0.000 1.153 38 P CA 1.323 64.479 63.100 0.093 0.000 0.858 38 P CB -0.089 31.653 31.700 0.070 0.000 0.789 39 S N -0.529 115.238 115.700 0.111 0.000 2.423 39 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 39 S C 1.939 176.676 174.600 0.228 0.000 1.014 39 S CA 1.463 59.753 58.200 0.149 0.000 0.965 39 S CB -0.981 62.309 63.200 0.151 0.000 0.785 39 S HN 0.314 nan 8.310 nan 0.000 0.495 40 S N 1.829 117.632 115.700 0.173 0.000 2.474 40 S HA 0.003 4.473 4.470 -0.000 0.000 0.235 40 S C 1.346 176.048 174.600 0.170 0.000 0.997 40 S CA 0.565 58.865 58.200 0.166 0.000 0.949 40 S CB -0.379 62.905 63.200 0.139 0.000 0.766 40 S HN 0.466 nan 8.310 nan 0.000 0.517 41 K N 1.437 121.891 120.400 0.090 0.000 2.439 41 K HA 0.083 4.403 4.320 -0.000 0.000 0.197 41 K C 1.168 177.795 176.600 0.044 0.000 1.041 41 K CA 0.953 57.239 56.287 -0.001 0.000 0.970 41 K CB -0.340 32.150 32.500 -0.016 0.000 0.773 41 K HN 0.560 nan 8.250 nan 0.000 0.479 42 N N -0.396 118.379 118.700 0.125 0.000 2.463 42 N HA 0.007 4.747 4.740 -0.000 0.000 0.181 42 N C 0.702 176.152 175.510 -0.099 0.000 1.078 42 N CA 0.338 53.383 53.050 -0.007 0.000 0.902 42 N CB 0.185 38.628 38.487 -0.073 0.000 0.970 42 N HN 0.066 nan 8.380 nan 0.000 0.451 43 F N 0.718 120.647 119.950 -0.036 0.000 2.559 43 F HA 0.348 4.875 4.527 -0.000 0.000 0.286 43 F C 0.915 176.686 175.800 -0.048 0.000 1.108 43 F CA -0.112 57.871 58.000 -0.027 0.000 1.436 43 F CB 0.353 39.349 39.000 -0.008 0.000 1.130 43 F HN -0.111 nan 8.300 nan 0.000 0.584 44 I N -3.609 117.022 120.570 0.101 0.000 3.095 44 I HA 0.444 4.614 4.170 -0.000 0.000 0.310 44 I C -0.880 175.183 176.117 -0.091 0.000 1.196 44 I CA -1.236 60.057 61.300 -0.012 0.000 0.985 44 I CB 1.796 39.766 38.000 -0.051 0.000 1.250 44 I HN -0.295 nan 8.210 nan 0.000 0.446 45 N N 2.393 121.045 118.700 -0.081 0.000 2.469 45 N HA 0.129 4.869 4.740 -0.000 0.000 0.239 45 N C 0.900 176.327 175.510 -0.138 0.000 1.053 45 N CA 0.257 53.255 53.050 -0.087 0.000 0.937 45 N CB 1.126 39.591 38.487 -0.038 0.000 1.163 45 N HN 0.873 nan 8.380 nan 0.000 0.509 46 T N 0.165 114.567 114.554 -0.254 0.000 2.977 46 T HA -0.141 4.209 4.350 -0.000 0.000 0.271 46 T C 1.233 175.884 174.700 -0.082 0.000 1.105 46 T CA 1.014 62.895 62.100 -0.366 0.000 1.116 46 T CB -0.013 68.503 68.868 -0.587 0.000 0.878 46 T HN 0.319 nan 8.240 nan 0.000 0.509 47 D N 0.699 121.074 120.400 -0.041 0.000 2.149 47 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 47 D C 1.997 178.326 176.300 0.048 0.000 0.990 47 D CA 0.724 54.731 54.000 0.012 0.000 0.839 47 D CB -0.493 40.309 40.800 0.002 0.000 0.948 47 D HN 0.255 nan 8.370 nan 0.000 0.460 48 V N 0.212 120.161 119.914 0.057 0.000 2.594 48 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 48 V C 1.777 178.011 176.094 0.233 0.000 1.069 48 V CA 0.906 63.278 62.300 0.119 0.000 1.082 48 V CB -0.273 31.627 31.823 0.127 0.000 0.680 48 V HN 0.275 nan 8.190 nan 0.000 0.469 49 L N -0.251 121.109 121.223 0.229 0.000 2.362 49 L HA -0.094 4.246 4.340 -0.000 0.000 0.219 49 L C 2.255 179.288 176.870 0.272 0.000 1.134 49 L CA 1.552 56.595 54.840 0.338 0.000 0.807 49 L CB -1.493 40.765 42.059 0.332 0.000 0.927 49 L HN 0.395 nan 8.230 nan 0.000 0.447 50 K N -0.304 120.187 120.400 0.151 0.000 2.280 50 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 50 K C 1.875 178.481 176.600 0.010 0.000 1.047 50 K CA 0.689 57.018 56.287 0.069 0.000 0.942 50 K CB -0.001 32.518 32.500 0.031 0.000 0.739 50 K HN 0.313 nan 8.250 nan 0.000 0.457 51 L N -0.664 120.534 121.223 -0.041 0.000 2.492 51 L HA -0.006 4.334 4.340 -0.000 0.000 0.223 51 L C 1.146 177.707 176.870 -0.515 0.000 1.132 51 L CA 0.625 55.279 54.840 -0.310 0.000 0.850 51 L CB 0.005 41.771 42.059 -0.488 0.000 0.966 51 L HN 0.106 nan 8.230 nan 0.000 0.454 52 F N -1.096 118.867 119.950 0.022 0.000 2.619 52 F HA 0.104 4.631 4.527 -0.000 0.000 0.281 52 F C 1.492 177.311 175.800 0.032 0.000 1.065 52 F CA -0.870 57.145 58.000 0.025 0.000 1.304 52 F CB -0.179 38.836 39.000 0.026 0.000 1.059 52 F HN 0.040 nan 8.300 nan 0.000 0.648 53 C N 0.164 119.592 119.300 0.214 0.000 2.335 53 C HA 0.375 4.835 4.460 -0.000 0.000 0.363 53 C C 1.575 176.608 174.990 0.071 0.000 1.198 53 C CA -0.828 58.269 59.018 0.132 0.000 2.279 53 C CB 1.217 29.024 27.740 0.112 0.000 2.334 53 C HN 0.412 nan 8.230 nan 0.000 0.559 54 D N 1.006 121.442 120.400 0.061 0.000 2.117 54 D HA -0.048 4.592 4.640 -0.000 0.000 0.198 54 D C -0.026 176.265 176.300 -0.013 0.000 0.982 54 D CA 1.775 55.794 54.000 0.032 0.000 0.828 54 D CB 0.022 40.855 40.800 0.054 0.000 0.967 54 D HN 0.722 nan 8.370 nan 0.000 0.464 55 N N -0.580 118.091 118.700 -0.049 0.000 2.264 55 N HA 0.364 5.104 4.740 -0.000 0.000 0.288 55 N C -1.605 173.755 175.510 -0.251 0.000 1.094 55 N CA -0.615 52.323 53.050 -0.186 0.000 0.817 55 N CB 2.572 40.865 38.487 -0.324 0.000 1.604 55 N HN -0.107 nan 8.380 nan 0.000 0.473 56 L N 2.250 123.330 121.223 -0.239 0.000 2.298 56 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 56 L C -1.676 175.081 176.870 -0.189 0.000 1.013 56 L CA -0.593 54.175 54.840 -0.120 0.000 0.824 56 L CB 0.173 42.256 42.059 0.041 0.000 1.221 56 L HN 0.544 nan 8.230 nan 0.000 0.418 57 Y N 3.621 123.975 120.300 0.089 0.000 2.425 57 Y HA 0.375 4.925 4.550 -0.000 0.000 0.347 57 Y C 0.043 176.002 175.900 0.098 0.000 0.976 57 Y CA -0.293 57.854 58.100 0.079 0.000 1.190 57 Y CB 0.864 39.357 38.460 0.055 0.000 1.136 57 Y HN 0.537 nan 8.280 nan 0.000 0.517 58 D N 3.918 124.442 120.400 0.207 0.000 2.453 58 D HA 0.047 4.687 4.640 -0.000 0.000 0.238 58 D C 0.734 177.113 176.300 0.131 0.000 1.088 58 D CA -0.492 53.603 54.000 0.158 0.000 0.854 58 D CB 0.871 41.738 40.800 0.111 0.000 1.076 58 D HN 0.798 nan 8.370 nan 0.000 0.533 59 E N 3.338 123.612 120.200 0.122 0.000 2.409 59 E HA -0.089 4.261 4.350 -0.000 0.000 0.198 59 E C 1.099 177.742 176.600 0.070 0.000 1.024 59 E CA 0.526 56.980 56.400 0.091 0.000 0.861 59 E CB 0.226 29.973 29.700 0.078 0.000 0.788 59 E HN 0.514 nan 8.360 nan 0.000 0.521 60 I N 0.882 121.493 120.570 0.069 0.000 2.494 60 I HA -0.110 4.060 4.170 -0.000 0.000 0.250 60 I C 2.667 178.813 176.117 0.047 0.000 1.112 60 I CA 0.464 61.794 61.300 0.051 0.000 1.438 60 I CB -0.096 37.931 38.000 0.045 0.000 1.111 60 I HN 0.039 nan 8.210 nan 0.000 0.431 61 K N 0.439 120.871 120.400 0.053 0.000 2.057 61 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 61 K C 0.126 176.755 176.600 0.049 0.000 1.049 61 K CA 1.381 57.696 56.287 0.047 0.000 0.931 61 K CB 0.176 32.706 32.500 0.049 0.000 0.714 61 K HN 0.078 nan 8.250 nan 0.000 0.440 62 D N -0.606 119.831 120.400 0.062 0.000 2.358 62 D HA 0.205 4.845 4.640 -0.000 0.000 0.253 62 D C -2.357 173.980 176.300 0.062 0.000 1.288 62 D CA -2.197 51.840 54.000 0.061 0.000 0.950 62 D CB 1.810 42.655 40.800 0.074 0.000 1.197 62 D HN -0.116 nan 8.370 nan 0.000 0.550 63 P HA 0.074 nan 4.420 nan 0.000 0.230 63 P C 0.676 178.000 177.300 0.039 0.000 1.158 63 P CA 0.625 63.751 63.100 0.043 0.000 0.769 63 P CB 0.258 31.979 31.700 0.034 0.000 0.807 64 L N -1.302 119.946 121.223 0.041 0.000 3.094 64 L HA 0.187 4.527 4.340 -0.000 0.000 0.254 64 L C -0.058 176.837 176.870 0.041 0.000 1.298 64 L CA -0.797 54.065 54.840 0.036 0.000 1.050 64 L CB -0.057 42.020 42.059 0.031 0.000 1.420 64 L HN -0.085 nan 8.230 nan 0.000 0.548 65 L N 1.448 122.701 121.223 0.050 0.000 2.462 65 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 65 L C 0.744 177.627 176.870 0.022 0.000 1.166 65 L CA 0.456 55.329 54.840 0.055 0.000 0.880 65 L CB 0.157 42.262 42.059 0.077 0.000 1.142 65 L HN 0.173 nan 8.230 nan 0.000 0.473 66 N N 3.768 122.479 118.700 0.019 0.000 2.402 66 N HA -0.045 4.695 4.740 -0.000 0.000 0.259 66 N C 1.067 176.562 175.510 -0.025 0.000 1.167 66 N CA 0.001 53.053 53.050 0.004 0.000 0.949 66 N CB 0.384 38.879 38.487 0.014 0.000 1.212 66 N HN 0.626 nan 8.380 nan 0.000 0.493 67 N N 5.353 124.036 118.700 -0.029 0.000 2.289 67 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 67 N C 1.293 176.782 175.510 -0.035 0.000 1.016 67 N CA 0.663 53.684 53.050 -0.049 0.000 0.872 67 N CB 0.072 38.541 38.487 -0.031 0.000 0.973 67 N HN 0.426 nan 8.380 nan 0.000 0.433 68 I N 2.069 122.630 120.570 -0.014 0.000 2.252 68 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 68 I C 1.802 177.917 176.117 -0.004 0.000 1.102 68 I CA 0.844 62.142 61.300 -0.004 0.000 1.385 68 I CB -1.340 36.662 38.000 0.004 0.000 1.064 68 I HN 0.235 nan 8.210 nan 0.000 0.414 69 N N 0.809 119.506 118.700 -0.005 0.000 2.120 69 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 69 N C 2.009 177.521 175.510 0.003 0.000 1.024 69 N CA 0.912 53.964 53.050 0.004 0.000 0.852 69 N CB 0.022 38.520 38.487 0.018 0.000 1.003 69 N HN 0.250 nan 8.380 nan 0.000 0.424 70 I N 0.577 121.121 120.570 -0.042 0.000 2.163 70 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 70 I C 2.048 178.217 176.117 0.086 0.000 1.085 70 I CA 0.971 62.227 61.300 -0.074 0.000 1.347 70 I CB -0.273 37.529 38.000 -0.329 0.000 1.044 70 I HN 0.009 nan 8.210 nan 0.000 0.408 71 V N 0.524 120.453 119.914 0.024 0.000 2.358 71 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 71 V C 2.311 178.442 176.094 0.062 0.000 1.047 71 V CA 1.783 64.111 62.300 0.046 0.000 1.035 71 V CB -0.600 31.224 31.823 0.003 0.000 0.658 71 V HN 0.417 nan 8.190 nan 0.000 0.452 72 E N -0.097 120.120 120.200 0.029 0.000 2.204 72 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 72 E C 1.982 178.577 176.600 -0.008 0.000 0.989 72 E CA 0.795 57.199 56.400 0.007 0.000 0.824 72 E CB -0.195 29.504 29.700 -0.002 0.000 0.756 72 E HN 0.630 nan 8.360 nan 0.000 0.477 73 N N -0.008 118.679 118.700 -0.022 0.000 2.515 73 N HA -0.072 4.668 4.740 -0.000 0.000 0.185 73 N C -0.474 174.817 175.510 -0.366 0.000 1.109 73 N CA 0.186 53.134 53.050 -0.170 0.000 0.903 73 N CB 0.253 38.619 38.487 -0.201 0.000 0.969 73 N HN 0.126 nan 8.380 nan 0.000 0.450 74 H N -1.073 118.014 119.070 0.029 0.000 2.690 74 H HA 0.253 4.809 4.556 -0.000 0.000 0.368 74 H C -0.086 175.231 175.328 -0.019 0.000 1.150 74 H CA -0.633 55.441 56.048 0.043 0.000 1.174 74 H CB 1.858 31.657 29.762 0.061 0.000 1.684 74 H HN -0.029 nan 8.280 nan 0.000 0.538 75 E N 0.925 121.160 120.200 0.057 0.000 2.276 75 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 75 E C -0.628 175.702 176.600 -0.450 0.000 0.983 75 E CA 0.431 56.663 56.400 -0.279 0.000 0.861 75 E CB 0.574 29.978 29.700 -0.494 0.000 0.817 75 E HN 0.427 nan 8.360 nan 0.000 0.485 76 Y N -0.216 120.190 120.300 0.177 0.000 2.442 76 Y HA 0.488 5.038 4.550 -0.000 0.000 0.344 76 Y C -0.371 175.586 175.900 0.096 0.000 0.976 76 Y CA -0.874 57.320 58.100 0.157 0.000 1.040 76 Y CB 1.477 39.918 38.460 -0.031 0.000 1.228 76 Y HN -0.195 nan 8.280 nan 0.000 0.451 77 I N 4.766 125.528 120.570 0.319 0.000 2.439 77 I HA 0.318 4.488 4.170 -0.000 0.000 0.285 77 I C -1.441 174.821 176.117 0.240 0.000 1.021 77 I CA -0.690 60.699 61.300 0.148 0.000 1.091 77 I CB 1.324 39.361 38.000 0.062 0.000 1.242 77 I HN 0.336 nan 8.210 nan 0.000 0.439 78 L N 7.303 128.605 121.223 0.131 0.000 2.307 78 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 78 L C -0.121 176.808 176.870 0.099 0.000 1.023 78 L CA -0.654 54.307 54.840 0.201 0.000 0.810 78 L CB 1.797 43.918 42.059 0.103 0.000 1.231 78 L HN 0.223 nan 8.230 nan 0.000 0.423 79 V N 4.974 124.986 119.914 0.164 0.000 2.320 79 V HA 0.513 4.633 4.120 -0.000 0.000 0.265 79 V C -0.481 175.667 176.094 0.090 0.000 1.048 79 V CA -0.405 61.938 62.300 0.072 0.000 0.865 79 V CB 1.030 32.896 31.823 0.072 0.000 1.043 79 V HN 0.536 nan 8.190 nan 0.000 0.474 80 L N 8.478 129.667 121.223 -0.058 0.000 2.580 80 L HA 0.705 5.045 4.340 -0.000 0.000 0.266 80 L C -2.866 173.846 176.870 -0.263 0.000 0.955 80 L CA -1.297 53.432 54.840 -0.186 0.000 0.886 80 L CB 2.708 44.532 42.059 -0.393 0.000 1.263 80 L HN 0.314 nan 8.230 nan 0.000 0.406 81 P HA 0.460 nan 4.420 nan 0.000 0.277 81 P C -1.290 175.969 177.300 -0.068 0.000 1.240 81 P CA -0.403 62.607 63.100 -0.150 0.000 0.798 81 P CB 1.186 32.801 31.700 -0.141 0.000 0.979 82 A N 1.913 124.728 122.820 -0.007 0.000 2.249 82 A HA 0.536 4.856 4.320 -0.000 0.000 0.314 82 A C 0.433 178.036 177.584 0.031 0.000 1.290 82 A CA -0.299 51.752 52.037 0.024 0.000 0.893 82 A CB -0.132 18.907 19.000 0.066 0.000 1.165 82 A HN 0.556 nan 8.150 nan 0.000 0.530 83 S N 2.080 117.792 115.700 0.020 0.000 2.617 83 S HA 0.520 4.990 4.470 -0.000 0.000 0.269 83 S C 1.322 175.961 174.600 0.065 0.000 1.292 83 S CA -0.091 58.128 58.200 0.033 0.000 1.010 83 S CB 1.355 64.562 63.200 0.013 0.000 0.944 83 S HN 1.508 nan 8.310 nan 0.000 0.536 84 A N 1.875 124.745 122.820 0.083 0.000 1.908 84 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 84 A C 2.181 179.805 177.584 0.066 0.000 1.181 84 A CA 1.814 53.907 52.037 0.094 0.000 0.627 84 A CB -1.419 17.640 19.000 0.099 0.000 0.818 84 A HN 0.996 nan 8.150 nan 0.000 0.445 85 N N -0.825 117.908 118.700 0.055 0.000 2.043 85 N HA -0.172 4.568 4.740 -0.000 0.000 0.193 85 N C 1.678 177.210 175.510 0.036 0.000 1.037 85 N CA 2.195 55.271 53.050 0.043 0.000 0.851 85 N CB -0.267 38.244 38.487 0.041 0.000 1.027 85 N HN 0.400 nan 8.380 nan 0.000 0.422 86 T N 1.543 116.119 114.554 0.036 0.000 2.788 86 T HA -0.008 4.342 4.350 -0.000 0.000 0.268 86 T C 2.038 176.758 174.700 0.033 0.000 1.044 86 T CA 0.811 62.929 62.100 0.030 0.000 1.139 86 T CB -0.079 68.804 68.868 0.026 0.000 0.867 86 T HN 0.238 nan 8.240 nan 0.000 0.454 87 I N 1.474 122.071 120.570 0.045 0.000 2.163 87 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 87 I C 2.191 178.328 176.117 0.034 0.000 1.085 87 I CA 1.474 62.803 61.300 0.049 0.000 1.347 87 I CB -0.437 37.608 38.000 0.074 0.000 1.044 87 I HN 0.325 nan 8.210 nan 0.000 0.408 88 N N 0.328 119.048 118.700 0.033 0.000 2.244 88 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 88 N C 1.753 177.271 175.510 0.013 0.000 1.016 88 N CA 0.751 53.816 53.050 0.024 0.000 0.866 88 N CB 0.055 38.561 38.487 0.031 0.000 0.980 88 N HN 0.304 nan 8.380 nan 0.000 0.430 89 K N 0.771 121.180 120.400 0.014 0.000 2.062 89 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 89 K C 1.887 178.489 176.600 0.002 0.000 1.051 89 K CA 0.812 57.103 56.287 0.006 0.000 0.941 89 K CB -0.040 32.466 32.500 0.010 0.000 0.719 89 K HN 0.182 nan 8.250 nan 0.000 0.440 90 I N 1.148 121.723 120.570 0.008 0.000 2.179 90 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 90 I C 2.497 178.610 176.117 -0.007 0.000 1.088 90 I CA 1.161 62.464 61.300 0.005 0.000 1.357 90 I CB -0.438 37.573 38.000 0.017 0.000 1.051 90 I HN 0.131 nan 8.210 nan 0.000 0.409 91 A N 0.770 123.588 122.820 -0.003 0.000 1.978 91 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 91 A C 1.803 179.374 177.584 -0.023 0.000 1.170 91 A CA 2.161 54.191 52.037 -0.012 0.000 0.636 91 A CB -0.831 18.167 19.000 -0.004 0.000 0.810 91 A HN 0.520 nan 8.150 nan 0.000 0.448 92 N N -1.486 117.202 118.700 -0.019 0.000 2.280 92 N HA 0.337 5.077 4.740 -0.000 0.000 0.192 92 N C 0.881 176.372 175.510 -0.033 0.000 1.109 92 N CA 0.701 53.736 53.050 -0.026 0.000 0.855 92 N CB 0.463 38.938 38.487 -0.021 0.000 0.974 92 N HN 0.550 nan 8.380 nan 0.000 0.482 93 G N 0.835 109.613 108.800 -0.036 0.000 2.153 93 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 93 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 93 G C 0.015 174.899 174.900 -0.027 0.000 0.994 93 G CA -0.152 44.922 45.100 -0.042 0.000 0.698 93 G HN 0.299 nan 8.290 nan 0.000 0.521 94 I N 0.752 121.311 120.570 -0.018 0.000 2.441 94 I HA 0.369 4.539 4.170 -0.000 0.000 0.287 94 I C 1.067 177.181 176.117 -0.005 0.000 1.049 94 I CA -0.168 61.124 61.300 -0.012 0.000 1.381 94 I CB 0.979 38.973 38.000 -0.009 0.000 1.409 94 I HN 0.399 nan 8.210 nan 0.000 0.523 95 C N 2.001 121.299 119.300 -0.003 0.000 3.418 95 C HA 0.352 4.812 4.460 -0.000 0.000 0.238 95 C C 0.308 175.301 174.990 0.004 0.000 1.205 95 C CA -0.905 58.114 59.018 0.002 0.000 1.376 95 C CB -0.873 26.867 27.740 0.000 0.000 1.826 95 C HN 0.796 nan 8.230 nan 0.000 0.513 96 D N 0.686 121.090 120.400 0.008 0.000 2.358 96 D HA 0.147 4.787 4.640 -0.000 0.000 0.224 96 D C 0.254 176.564 176.300 0.017 0.000 1.123 96 D CA 0.229 54.235 54.000 0.010 0.000 0.833 96 D CB -0.090 40.716 40.800 0.009 0.000 0.946 96 D HN 0.744 nan 8.370 nan 0.000 0.505 97 N N -1.263 117.448 118.700 0.019 0.000 2.825 97 N HA 0.158 4.898 4.740 -0.000 0.000 0.253 97 N C 0.187 175.710 175.510 0.021 0.000 1.426 97 N CA -0.986 52.080 53.050 0.026 0.000 0.851 97 N CB 0.911 39.419 38.487 0.035 0.000 1.470 97 N HN -0.130 nan 8.380 nan 0.000 0.517 98 L N 0.353 121.592 121.223 0.027 0.000 2.012 98 L HA 0.084 4.424 4.340 -0.000 0.000 0.210 98 L C 1.801 178.671 176.870 0.000 0.000 1.073 98 L CA 1.522 56.370 54.840 0.015 0.000 0.748 98 L CB -0.918 41.158 42.059 0.028 0.000 0.891 98 L HN 0.760 nan 8.230 nan 0.000 0.431 99 L N -0.963 120.266 121.223 0.011 0.000 1.989 99 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 99 L C 2.492 179.359 176.870 -0.006 0.000 1.071 99 L CA 2.425 57.262 54.840 -0.005 0.000 0.749 99 L CB -0.682 41.382 42.059 0.009 0.000 0.890 99 L HN 0.603 nan 8.230 nan 0.000 0.431 100 T N -4.900 109.657 114.554 0.006 0.000 2.915 100 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 100 T C 1.682 176.385 174.700 0.005 0.000 1.071 100 T CA 1.506 63.610 62.100 0.007 0.000 1.132 100 T CB -0.835 68.039 68.868 0.010 0.000 0.878 100 T HN 0.359 nan 8.240 nan 0.000 0.479 101 T N 1.734 116.289 114.554 0.001 0.000 2.777 101 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 101 T C 2.111 176.810 174.700 -0.002 0.000 1.040 101 T CA 1.057 63.158 62.100 0.001 0.000 1.141 101 T CB -0.542 68.325 68.868 -0.002 0.000 0.868 101 T HN 0.235 nan 8.240 nan 0.000 0.444 102 V N 0.889 120.792 119.914 -0.018 0.000 2.343 102 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 102 V C 2.754 178.844 176.094 -0.006 0.000 1.051 102 V CA 1.354 63.635 62.300 -0.032 0.000 1.036 102 V CB -0.652 31.125 31.823 -0.077 0.000 0.654 102 V HN 0.608 nan 8.190 nan 0.000 0.451 103 C N -0.582 118.720 119.300 0.004 0.000 2.435 103 C HA -0.074 4.386 4.460 -0.000 0.000 0.279 103 C C 2.636 177.665 174.990 0.065 0.000 1.321 103 C CA 1.020 60.054 59.018 0.027 0.000 1.752 103 C CB -1.006 26.747 27.740 0.022 0.000 1.959 103 C HN 0.659 nan 8.230 nan 0.000 0.500 104 L N 0.781 122.035 121.223 0.051 0.000 2.072 104 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 104 L C 2.495 179.452 176.870 0.144 0.000 1.079 104 L CA 1.986 56.863 54.840 0.062 0.000 0.752 104 L CB -0.685 41.383 42.059 0.015 0.000 0.906 104 L HN 0.228 nan 8.230 nan 0.000 0.436 105 T N -0.617 113.999 114.554 0.102 0.000 2.821 105 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 105 T C 1.276 176.048 174.700 0.122 0.000 1.046 105 T CA 1.191 63.359 62.100 0.114 0.000 1.139 105 T CB -0.461 68.434 68.868 0.045 0.000 0.871 105 T HN 0.554 nan 8.240 nan 0.000 0.454 106 G N 0.726 109.569 108.800 0.071 0.000 3.820 106 G HA2 0.295 4.255 3.960 -0.000 0.000 0.293 106 G HA3 0.295 4.255 3.960 -0.000 0.000 0.293 106 G C 0.854 175.719 174.900 -0.059 0.000 1.152 106 G CA -0.401 44.685 45.100 -0.025 0.000 0.921 106 G HN 0.624 nan 8.290 nan 0.000 0.544 107 Y N -0.483 119.792 120.300 -0.042 0.000 2.298 107 Y HA -0.197 4.353 4.550 -0.000 0.000 0.287 107 Y C 2.172 178.020 175.900 -0.087 0.000 1.164 107 Y CA 1.381 59.445 58.100 -0.059 0.000 1.229 107 Y CB -0.302 38.128 38.460 -0.050 0.000 0.977 107 Y HN 0.352 nan 8.280 nan 0.000 0.538 108 Q N 0.704 120.027 119.800 -0.795 0.000 2.369 108 Q HA -0.020 4.320 4.340 -0.000 0.000 0.206 108 Q C 0.987 176.799 176.000 -0.313 0.000 0.963 108 Q CA 1.219 56.682 55.803 -0.567 0.000 0.894 108 Q CB -0.008 28.348 28.738 -0.637 0.000 0.965 108 Q HN 0.619 nan 8.270 nan 0.000 0.475 109 K N -0.259 120.002 120.400 -0.232 0.000 2.438 109 K HA 0.168 4.488 4.320 -0.000 0.000 0.205 109 K C -0.707 175.845 176.600 -0.080 0.000 1.033 109 K CA -0.306 55.921 56.287 -0.100 0.000 1.089 109 K CB 0.783 33.274 32.500 -0.014 0.000 0.857 109 K HN -0.042 nan 8.250 nan 0.000 0.522 110 L N 1.427 122.516 121.223 -0.224 0.000 2.331 110 L HA 0.321 4.661 4.340 -0.000 0.000 0.278 110 L C -0.967 175.657 176.870 -0.410 0.000 1.106 110 L CA 0.053 54.801 54.840 -0.153 0.000 0.824 110 L CB 0.061 42.080 42.059 -0.067 0.000 1.142 110 L HN -0.034 nan 8.230 nan 0.000 0.443 111 F N 5.722 125.728 119.950 0.092 0.000 2.499 111 F HA 0.490 5.017 4.527 -0.000 0.000 0.333 111 F C -0.048 175.787 175.800 0.059 0.000 1.138 111 F CA -0.511 57.561 58.000 0.121 0.000 0.945 111 F CB 1.084 40.224 39.000 0.232 0.000 1.181 111 F HN 0.186 nan 8.300 nan 0.000 0.435 112 I N 4.058 124.663 120.570 0.059 0.000 2.354 112 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 112 I C -1.055 174.901 176.117 -0.268 0.000 0.989 112 I CA -0.555 60.739 61.300 -0.010 0.000 1.188 112 I CB 1.129 39.147 38.000 0.031 0.000 1.342 112 I HN 0.404 nan 8.210 nan 0.000 0.457 113 F N 7.166 127.115 119.950 -0.002 0.000 2.307 113 F HA 0.399 4.926 4.527 -0.000 0.000 0.369 113 F C -2.226 173.524 175.800 -0.083 0.000 1.076 113 F CA -2.494 55.439 58.000 -0.112 0.000 1.149 113 F CB 0.614 39.452 39.000 -0.270 0.000 1.410 113 F HN 0.201 nan 8.300 nan 0.000 0.481 114 P HA 0.007 nan 4.420 nan 0.000 0.268 114 P C -0.545 176.741 177.300 -0.022 0.000 1.204 114 P CA 0.036 63.172 63.100 0.060 0.000 0.768 114 P CB 0.588 32.361 31.700 0.122 0.000 0.842 115 N N 3.629 122.326 118.700 -0.004 0.000 2.478 115 N HA 0.541 5.281 4.740 -0.000 0.000 0.291 115 N C -1.235 174.275 175.510 -0.000 0.000 1.090 115 N CA -0.356 52.671 53.050 -0.038 0.000 0.911 115 N CB 0.993 39.450 38.487 -0.050 0.000 1.546 115 N HN 0.448 nan 8.380 nan 0.000 0.500 116 M N 0.295 119.894 119.600 -0.002 0.000 3.118 116 M HA 0.353 4.833 4.480 -0.000 0.000 0.276 116 M C -1.850 174.472 176.300 0.037 0.000 1.099 116 M CA -0.875 54.452 55.300 0.044 0.000 0.802 116 M CB 0.760 33.429 32.600 0.115 0.000 1.618 116 M HN 0.096 nan 8.290 nan 0.000 0.535 117 N N 0.812 119.546 118.700 0.055 0.000 2.479 117 N HA 0.234 4.974 4.740 -0.000 0.000 0.257 117 N C 0.642 176.209 175.510 0.095 0.000 1.232 117 N CA -0.139 52.940 53.050 0.048 0.000 0.920 117 N CB 0.882 39.395 38.487 0.043 0.000 1.105 117 N HN 0.680 nan 8.380 nan 0.000 0.444 118 I N 2.141 122.754 120.570 0.072 0.000 2.335 118 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 118 I C 2.225 178.446 176.117 0.173 0.000 1.129 118 I CA 1.453 62.831 61.300 0.130 0.000 1.402 118 I CB -0.204 37.839 38.000 0.071 0.000 1.069 118 I HN 0.584 nan 8.210 nan 0.000 0.424 119 R N -0.063 120.500 120.500 0.105 0.000 2.081 119 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 119 R C 2.188 178.543 176.300 0.092 0.000 1.131 119 R CA 1.872 58.020 56.100 0.081 0.000 0.960 119 R CB -0.273 30.057 30.300 0.050 0.000 0.856 119 R HN 0.332 nan 8.270 nan 0.000 0.436 120 M N -0.630 119.039 119.600 0.115 0.000 2.132 120 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 120 M C 2.125 178.515 176.300 0.149 0.000 1.065 120 M CA 1.529 56.898 55.300 0.115 0.000 1.122 120 M CB -0.532 32.142 32.600 0.123 0.000 1.365 120 M HN 0.378 nan 8.290 nan 0.000 0.411 121 W N 1.202 122.502 121.300 -0.001 0.000 2.364 121 W HA -0.148 4.512 4.660 -0.000 0.000 0.281 121 W C 1.652 178.159 176.519 -0.019 0.000 1.219 121 W CA 1.562 58.904 57.345 -0.006 0.000 1.220 121 W CB -0.248 29.209 29.460 -0.004 0.000 1.127 121 W HN 0.270 nan 8.180 nan 0.000 0.556 122 G N 0.624 109.416 108.800 -0.013 0.000 2.744 122 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.211 122 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.211 122 G C 0.651 175.440 174.900 -0.186 0.000 1.143 122 G CA -0.304 44.718 45.100 -0.130 0.000 0.788 122 G HN 0.113 nan 8.290 nan 0.000 0.534 123 N N 1.239 119.847 118.700 -0.155 0.000 2.411 123 N HA 0.026 4.766 4.740 -0.000 0.000 0.261 123 N C -1.349 173.975 175.510 -0.310 0.000 1.248 123 N CA -0.976 51.971 53.050 -0.172 0.000 0.885 123 N CB 1.766 40.224 38.487 -0.049 0.000 1.062 123 N HN -0.073 nan 8.380 nan 0.000 0.471 124 P HA -0.118 nan 4.420 nan 0.000 0.215 124 P C 0.931 177.911 177.300 -0.533 0.000 1.157 124 P CA 1.587 64.327 63.100 -0.600 0.000 0.868 124 P CB -0.029 31.151 31.700 -0.866 0.000 0.788 125 F N -1.240 118.661 119.950 -0.082 0.000 2.171 125 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 125 F C 2.279 178.026 175.800 -0.089 0.000 1.090 125 F CA 0.370 58.327 58.000 -0.072 0.000 1.293 125 F CB -1.379 37.591 39.000 -0.050 0.000 1.013 125 F HN -0.135 nan 8.300 nan 0.000 0.486 126 L N 0.364 121.592 121.223 0.007 0.000 1.994 126 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 126 L C 2.400 179.169 176.870 -0.168 0.000 1.071 126 L CA 1.835 56.637 54.840 -0.064 0.000 0.745 126 L CB -0.959 41.038 42.059 -0.104 0.000 0.892 126 L HN 0.037 nan 8.230 nan 0.000 0.431 127 Q N 0.204 119.840 119.800 -0.273 0.000 2.135 127 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 127 Q C 2.247 178.139 176.000 -0.180 0.000 0.981 127 Q CA 1.652 57.269 55.803 -0.310 0.000 0.856 127 Q CB -0.325 28.200 28.738 -0.355 0.000 0.902 127 Q HN 0.617 nan 8.270 nan 0.000 0.425 128 K N 0.343 120.669 120.400 -0.124 0.000 2.097 128 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 128 K C 1.779 178.352 176.600 -0.044 0.000 1.050 128 K CA 1.096 57.342 56.287 -0.067 0.000 0.938 128 K CB -0.130 32.357 32.500 -0.022 0.000 0.718 128 K HN 0.329 nan 8.250 nan 0.000 0.442 129 N N 0.773 119.452 118.700 -0.034 0.000 2.188 129 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 129 N C 1.845 177.337 175.510 -0.029 0.000 1.018 129 N CA 0.583 53.621 53.050 -0.020 0.000 0.858 129 N CB 0.009 38.494 38.487 -0.003 0.000 0.989 129 N HN 0.080 nan 8.380 nan 0.000 0.426 130 I N 1.070 121.606 120.570 -0.057 0.000 2.394 130 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 130 I C 1.350 177.450 176.117 -0.028 0.000 1.136 130 I CA 1.003 62.279 61.300 -0.041 0.000 1.425 130 I CB -0.130 37.814 38.000 -0.092 0.000 1.079 130 I HN 0.125 nan 8.210 nan 0.000 0.425 131 D N 0.569 120.942 120.400 -0.045 0.000 2.123 131 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 131 D C 2.006 178.295 176.300 -0.019 0.000 0.976 131 D CA 0.958 54.939 54.000 -0.031 0.000 0.831 131 D CB -0.276 40.498 40.800 -0.042 0.000 0.974 131 D HN 0.149 nan 8.370 nan 0.000 0.469 132 L N 0.735 121.945 121.223 -0.022 0.000 2.042 132 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 132 L C 2.144 179.006 176.870 -0.013 0.000 1.076 132 L CA 1.355 56.184 54.840 -0.018 0.000 0.749 132 L CB -0.529 41.519 42.059 -0.019 0.000 0.893 132 L HN 0.007 nan 8.230 nan 0.000 0.432 133 L N -0.819 120.400 121.223 -0.008 0.000 2.017 133 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 133 L C 2.615 179.489 176.870 0.005 0.000 1.073 133 L CA 1.593 56.433 54.840 0.001 0.000 0.745 133 L CB -0.544 41.521 42.059 0.011 0.000 0.894 133 L HN 0.215 nan 8.230 nan 0.000 0.432 134 K N 0.095 120.501 120.400 0.009 0.000 2.057 134 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 134 K C 1.611 178.215 176.600 0.006 0.000 1.049 134 K CA 1.657 57.953 56.287 0.014 0.000 0.931 134 K CB -0.302 32.212 32.500 0.022 0.000 0.714 134 K HN 0.417 nan 8.250 nan 0.000 0.440 135 N N 0.735 119.434 118.700 -0.000 0.000 2.571 135 N HA -0.044 4.696 4.740 -0.000 0.000 0.189 135 N C 0.327 175.835 175.510 -0.002 0.000 1.154 135 N CA 0.131 53.179 53.050 -0.003 0.000 0.907 135 N CB 0.162 38.645 38.487 -0.008 0.000 0.977 135 N HN 0.156 nan 8.380 nan 0.000 0.449 136 N N 0.753 119.453 118.700 0.000 0.000 2.416 136 N HA 0.037 4.777 4.740 -0.000 0.000 0.267 136 N C -0.969 174.558 175.510 0.029 0.000 1.294 136 N CA 0.121 53.175 53.050 0.007 0.000 0.891 136 N CB 0.926 39.407 38.487 -0.011 0.000 1.238 136 N HN 0.008 nan 8.380 nan 0.000 0.508 137 D N -0.193 120.213 120.400 0.011 0.000 2.945 137 D HA -0.135 4.505 4.640 -0.000 0.000 0.225 137 D C -0.718 175.561 176.300 -0.035 0.000 1.158 137 D CA 0.665 54.661 54.000 -0.007 0.000 0.805 137 D CB -0.894 39.907 40.800 0.001 0.000 1.098 137 D HN 0.045 nan 8.370 nan 0.000 0.426 138 V N 0.813 120.714 119.914 -0.022 0.000 2.370 138 V HA 0.193 4.313 4.120 -0.000 0.000 0.279 138 V C 0.570 176.625 176.094 -0.065 0.000 1.029 138 V CA -0.749 61.519 62.300 -0.055 0.000 0.870 138 V CB 1.719 33.541 31.823 -0.002 0.000 0.984 138 V HN -0.058 nan 8.190 nan 0.000 0.451 139 K N 4.432 124.734 120.400 -0.164 0.000 2.378 139 K HA 0.326 4.646 4.320 -0.000 0.000 0.288 139 K C -0.620 176.091 176.600 0.186 0.000 1.057 139 K CA -0.049 56.215 56.287 -0.038 0.000 0.971 139 K CB 1.149 33.451 32.500 -0.331 0.000 0.975 139 K HN 0.408 nan 8.250 nan 0.000 0.475 140 V N 5.001 125.068 119.914 0.254 0.000 2.350 140 V HA 0.124 4.244 4.120 -0.000 0.000 0.285 140 V C -0.309 175.798 176.094 0.021 0.000 1.014 140 V CA -1.146 61.229 62.300 0.125 0.000 0.831 140 V CB 0.659 32.536 31.823 0.091 0.000 1.000 140 V HN 0.602 nan 8.190 nan 0.000 0.433 141 Y N 3.495 123.420 120.300 -0.625 0.000 2.480 141 Y HA 0.203 4.753 4.550 -0.000 0.000 0.338 141 Y C 0.982 176.637 175.900 -0.407 0.000 1.220 141 Y CA 0.407 57.877 58.100 -1.050 0.000 1.430 141 Y CB 0.996 38.565 38.460 -1.486 0.000 1.311 141 Y HN 0.617 nan 8.280 nan 0.000 0.575 142 S N 8.444 123.713 115.700 -0.718 0.000 2.416 142 S HA 0.251 4.721 4.470 -0.000 0.000 0.287 142 S C -2.488 171.888 174.600 -0.373 0.000 1.139 142 S CA -1.192 56.776 58.200 -0.386 0.000 1.058 142 S CB 0.382 63.392 63.200 -0.316 0.000 0.967 142 S HN 0.504 nan 8.310 nan 0.000 0.495 143 P HA -0.010 nan 4.420 nan 0.000 0.263 143 P C -0.525 176.680 177.300 -0.159 0.000 1.175 143 P CA 0.153 63.112 63.100 -0.235 0.000 0.761 143 P CB 0.373 31.642 31.700 -0.720 0.000 0.794 144 D N 3.019 123.412 120.400 -0.013 0.000 2.264 144 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 144 D C 0.207 176.470 176.300 -0.061 0.000 1.070 144 D CA 0.190 54.184 54.000 -0.010 0.000 0.912 144 D CB 0.630 41.473 40.800 0.072 0.000 1.193 144 D HN 0.162 nan 8.370 nan 0.000 0.427 145 M N 2.062 121.632 119.600 -0.049 0.000 2.336 145 M HA 0.387 4.867 4.480 -0.000 0.000 0.342 145 M C 0.069 176.363 176.300 -0.010 0.000 1.128 145 M CA -0.414 54.861 55.300 -0.042 0.000 1.016 145 M CB 1.389 33.966 32.600 -0.038 0.000 1.665 145 M HN 0.374 nan 8.290 nan 0.000 0.445 146 N N 0.471 119.173 118.700 0.002 0.000 3.411 146 N HA 0.172 4.912 4.740 -0.000 0.000 0.312 146 N C -1.612 173.926 175.510 0.046 0.000 1.454 146 N CA -0.601 52.464 53.050 0.024 0.000 0.863 146 N CB 1.268 39.771 38.487 0.028 0.000 1.747 146 N HN 0.332 nan 8.380 nan 0.000 0.474 147 K N 1.318 121.764 120.400 0.075 0.000 2.383 147 K HA 0.223 4.543 4.320 -0.000 0.000 0.286 147 K C -0.419 176.276 176.600 0.159 0.000 1.051 147 K CA 0.191 56.561 56.287 0.138 0.000 0.974 147 K CB 0.183 32.788 32.500 0.175 0.000 0.968 147 K HN 0.419 nan 8.250 nan 0.000 0.475 148 S N 3.363 119.135 115.700 0.119 0.000 2.526 148 S HA 0.466 4.936 4.470 -0.000 0.000 0.293 148 S C -1.187 173.377 174.600 -0.061 0.000 1.092 148 S CA -0.840 57.392 58.200 0.053 0.000 0.980 148 S CB 0.534 63.737 63.200 0.004 0.000 1.048 148 S HN 0.394 nan 8.310 nan 0.000 0.483 149 F N 3.944 123.704 119.950 -0.318 0.000 2.444 149 F HA 0.384 4.911 4.527 -0.000 0.000 0.360 149 F C 0.372 176.012 175.800 -0.267 0.000 1.106 149 F CA -0.567 57.090 58.000 -0.573 0.000 1.170 149 F CB 0.554 39.161 39.000 -0.655 0.000 1.113 149 F HN 0.721 nan 8.300 nan 0.000 0.521 150 E N 7.560 127.228 120.200 -0.887 0.000 1.996 150 E HA 0.139 4.489 4.350 -0.000 0.000 0.280 150 E C 1.477 177.567 176.600 -0.851 0.000 1.092 150 E CA -0.220 55.803 56.400 -0.628 0.000 0.862 150 E CB 0.318 29.793 29.700 -0.374 0.000 1.066 150 E HN 0.853 nan 8.360 nan 0.000 0.396 151 I N 1.501 121.725 120.570 -0.577 0.000 2.315 151 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 151 I C 2.069 178.052 176.117 -0.222 0.000 1.125 151 I CA 1.117 62.218 61.300 -0.332 0.000 1.392 151 I CB -0.387 37.584 38.000 -0.048 0.000 1.065 151 I HN 0.377 nan 8.210 nan 0.000 0.424 152 S N 1.708 117.292 115.700 -0.194 0.000 2.353 152 S HA -0.198 4.272 4.470 -0.000 0.000 0.222 152 S C 2.055 176.585 174.600 -0.117 0.000 1.035 152 S CA 2.309 60.439 58.200 -0.118 0.000 1.025 152 S CB -0.451 62.693 63.200 -0.093 0.000 0.902 152 S HN 0.810 nan 8.310 nan 0.000 0.440 153 S N -1.184 114.416 115.700 -0.167 0.000 2.539 153 S HA 0.452 4.922 4.470 -0.000 0.000 0.221 153 S C 1.414 175.933 174.600 -0.134 0.000 0.987 153 S CA 0.712 58.841 58.200 -0.118 0.000 0.929 153 S CB 0.225 63.370 63.200 -0.091 0.000 0.832 153 S HN 1.235 nan 8.310 nan 0.000 0.492 154 G N 1.758 110.381 108.800 -0.294 0.000 2.166 154 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 154 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 154 G C 0.113 174.960 174.900 -0.088 0.000 0.986 154 G CA 0.347 45.314 45.100 -0.222 0.000 0.683 154 G HN 0.609 nan 8.290 nan 0.000 0.527 155 R N -1.247 119.132 120.500 -0.202 0.000 2.536 155 R HA 0.497 4.837 4.340 -0.000 0.000 0.279 155 R C -0.610 175.657 176.300 -0.054 0.000 1.001 155 R CA -0.782 55.309 56.100 -0.015 0.000 1.027 155 R CB 0.722 31.016 30.300 -0.009 0.000 1.096 155 R HN 0.153 nan 8.270 nan 0.000 0.502 156 Y N 2.057 122.402 120.300 0.074 0.000 2.821 156 Y HA 0.173 4.723 4.550 -0.000 0.000 0.331 156 Y C 0.296 176.216 175.900 0.034 0.000 1.251 156 Y CA 0.002 58.157 58.100 0.093 0.000 1.494 156 Y CB 0.118 38.653 38.460 0.125 0.000 1.493 156 Y HN 0.215 nan 8.280 nan 0.000 0.496 157 K N 0.693 121.137 120.400 0.074 0.000 2.209 157 K HA 0.259 4.579 4.320 -0.000 0.000 0.238 157 K C -0.403 176.226 176.600 0.049 0.000 1.028 157 K CA -1.122 55.194 56.287 0.048 0.000 0.935 157 K CB 0.693 33.191 32.500 -0.002 0.000 1.162 157 K HN 0.281 nan 8.250 nan 0.000 0.485 158 N N 1.135 119.855 118.700 0.033 0.000 2.472 158 N HA 0.202 4.942 4.740 -0.000 0.000 0.277 158 N C -0.915 174.598 175.510 0.006 0.000 1.081 158 N CA 0.063 53.129 53.050 0.026 0.000 0.973 158 N CB 0.511 39.011 38.487 0.023 0.000 1.105 158 N HN 0.440 nan 8.380 nan 0.000 0.470 159 N N 1.210 119.908 118.700 -0.003 0.000 3.339 159 N HA 0.336 5.076 4.740 -0.000 0.000 0.275 159 N C -1.309 174.174 175.510 -0.045 0.000 1.514 159 N CA -0.523 52.513 53.050 -0.023 0.000 0.879 159 N CB 1.003 39.474 38.487 -0.027 0.000 1.557 159 N HN 0.257 nan 8.380 nan 0.000 0.524 160 I N 1.473 121.995 120.570 -0.080 0.000 2.648 160 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 160 I C 0.808 176.882 176.117 -0.071 0.000 1.153 160 I CA 0.470 61.693 61.300 -0.127 0.000 1.426 160 I CB 0.714 38.585 38.000 -0.214 0.000 1.381 160 I HN 0.511 nan 8.210 nan 0.000 0.571 161 T N 3.972 118.494 114.554 -0.054 0.000 2.930 161 T HA 0.528 4.878 4.350 -0.000 0.000 0.290 161 T C -0.114 174.579 174.700 -0.012 0.000 1.052 161 T CA -1.201 60.890 62.100 -0.015 0.000 1.017 161 T CB 1.711 70.585 68.868 0.011 0.000 1.137 161 T HN 0.211 nan 8.240 nan 0.000 0.511 162 M N 2.741 122.346 119.600 0.008 0.000 2.243 162 M HA 0.296 4.776 4.480 -0.000 0.000 0.341 162 M C -2.062 174.249 176.300 0.018 0.000 1.130 162 M CA -2.353 52.955 55.300 0.013 0.000 1.162 162 M CB -0.216 32.433 32.600 0.082 0.000 1.497 162 M HN 0.568 nan 8.290 nan 0.000 0.456 163 P HA 0.144 nan 4.420 nan 0.000 0.280 163 P C -1.037 176.253 177.300 -0.016 0.000 1.244 163 P CA -0.478 62.568 63.100 -0.089 0.000 0.784 163 P CB 0.155 31.616 31.700 -0.399 0.000 0.913 164 N N 2.516 121.203 118.700 -0.023 0.000 2.381 164 N HA 0.028 4.768 4.740 -0.000 0.000 0.254 164 N C 1.272 176.736 175.510 -0.076 0.000 1.264 164 N CA -0.573 52.441 53.050 -0.062 0.000 0.942 164 N CB 0.221 38.680 38.487 -0.046 0.000 1.190 164 N HN 0.403 nan 8.380 nan 0.000 0.495 165 I N -0.618 119.877 120.570 -0.125 0.000 2.264 165 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 165 I C 1.191 177.262 176.117 -0.078 0.000 1.111 165 I CA 1.686 62.921 61.300 -0.109 0.000 1.382 165 I CB -0.071 37.856 38.000 -0.121 0.000 1.060 165 I HN 0.535 nan 8.210 nan 0.000 0.418 166 E N 1.136 121.306 120.200 -0.050 0.000 2.058 166 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 166 E C 1.857 178.469 176.600 0.020 0.000 0.997 166 E CA 2.094 58.479 56.400 -0.025 0.000 0.801 166 E CB -0.507 29.193 29.700 -0.001 0.000 0.746 166 E HN 0.631 nan 8.360 nan 0.000 0.450 167 N N -0.312 118.422 118.700 0.056 0.000 2.188 167 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 167 N C 1.655 177.274 175.510 0.182 0.000 1.018 167 N CA 0.890 54.039 53.050 0.165 0.000 0.858 167 N CB 0.090 38.708 38.487 0.218 0.000 0.989 167 N HN -0.057 nan 8.380 nan 0.000 0.426 168 V N 1.667 121.582 119.914 0.002 0.000 2.261 168 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 168 V C 2.232 178.360 176.094 0.057 0.000 1.047 168 V CA 1.473 63.734 62.300 -0.066 0.000 1.015 168 V CB -0.592 31.042 31.823 -0.315 0.000 0.642 168 V HN 0.293 nan 8.190 nan 0.000 0.446 169 L N 0.460 121.659 121.223 -0.040 0.000 2.012 169 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 169 L C 2.579 179.417 176.870 -0.054 0.000 1.073 169 L CA 2.199 56.979 54.840 -0.100 0.000 0.748 169 L CB -0.849 41.083 42.059 -0.211 0.000 0.891 169 L HN 0.486 nan 8.230 nan 0.000 0.431 170 N N 0.098 118.820 118.700 0.037 0.000 2.166 170 N HA -0.241 4.499 4.740 -0.000 0.000 0.186 170 N C 1.992 177.599 175.510 0.161 0.000 1.019 170 N CA 1.355 54.452 53.050 0.079 0.000 0.856 170 N CB -0.017 38.540 38.487 0.115 0.000 0.993 170 N HN 0.231 nan 8.380 nan 0.000 0.426 171 F N 1.326 121.356 119.950 0.135 0.000 2.206 171 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 171 F C 2.142 178.014 175.800 0.119 0.000 1.090 171 F CA 0.749 58.877 58.000 0.213 0.000 1.323 171 F CB -0.194 39.059 39.000 0.422 0.000 1.028 171 F HN -0.169 nan 8.300 nan 0.000 0.492 172 V N 0.219 120.094 119.914 -0.066 0.000 2.407 172 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 172 V C 2.225 178.076 176.094 -0.406 0.000 1.041 172 V CA 1.600 63.528 62.300 -0.619 0.000 1.040 172 V CB -0.466 30.963 31.823 -0.656 0.000 0.671 172 V HN 0.290 nan 8.190 nan 0.000 0.455 173 L N -0.446 120.615 121.223 -0.270 0.000 2.341 173 L HA 0.107 4.447 4.340 -0.000 0.000 0.214 173 L C 0.751 177.577 176.870 -0.074 0.000 1.115 173 L CA 0.438 55.143 54.840 -0.226 0.000 0.820 173 L CB -0.298 41.523 42.059 -0.395 0.000 0.944 173 L HN 0.375 nan 8.230 nan 0.000 0.452 174 N N 0.000 118.673 118.700 -0.046 0.000 1.763 174 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 174 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 174 N CB 0.000 38.498 38.487 0.018 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667