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 3eed_1_A DATA FIRST_RESID 6 DATA SEQUENCE EVSWISWFCG LRGNEFFCEV DEDYIQDKFN LTGLNEQVPH YRQALDMILD DATA SEQUENCE LEPDXXXXXN PNQSDLIEQA AEMLYGLIHA RYILTNRGIA QMLEKYQQGD DATA SEQUENCE FGYCPRVYCE NQPMLPIGLS DIPGEAMVKL YCPKCMDVYT PKSSRHHHTD DATA SEQUENCE GAYFGTGFPH MLFMVHPEYR PKRPANQFVP RLYGFKIH 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.609 176.600 0.015 0.000 1.382 6 E CA 0.000 56.402 56.400 0.004 0.000 0.976 6 E CB 0.000 29.701 29.700 0.002 0.000 0.812 7 V N 2.888 122.810 119.914 0.013 0.000 2.439 7 V HA 0.565 4.683 4.120 -0.003 0.000 0.282 7 V C 0.509 176.633 176.094 0.049 0.000 1.039 7 V CA -0.249 62.073 62.300 0.035 0.000 0.913 7 V CB 1.262 33.113 31.823 0.047 0.000 0.983 7 V HN 0.374 nan 8.190 nan 0.000 0.460 8 S N 3.449 119.195 115.700 0.078 0.000 2.592 8 S HA 0.116 4.584 4.470 -0.003 0.000 0.271 8 S C 0.574 175.280 174.600 0.177 0.000 1.326 8 S CA -0.311 57.958 58.200 0.115 0.000 1.024 8 S CB 0.620 63.888 63.200 0.113 0.000 0.921 8 S HN 0.844 nan 8.310 nan 0.000 0.527 9 W N 2.860 124.178 121.300 0.029 0.000 2.338 9 W HA -0.101 4.558 4.660 -0.002 0.000 0.304 9 W C 1.673 178.275 176.519 0.138 0.000 1.212 9 W CA 1.429 58.823 57.345 0.082 0.000 1.264 9 W CB -0.274 29.178 29.460 -0.014 0.000 1.142 9 W HN 0.759 nan 8.180 nan 0.000 0.512 10 I N -0.632 120.136 120.570 0.331 0.000 2.252 10 I HA -0.314 3.854 4.170 -0.003 0.000 0.245 10 I C 2.675 178.772 176.117 -0.032 0.000 1.102 10 I CA 1.519 62.871 61.300 0.086 0.000 1.385 10 I CB -0.957 37.148 38.000 0.174 0.000 1.064 10 I HN -0.090 nan 8.210 nan 0.000 0.414 11 S N 0.105 115.835 115.700 0.050 0.000 2.356 11 S HA -0.257 4.211 4.470 -0.003 0.000 0.223 11 S C 1.735 176.316 174.600 -0.031 0.000 1.032 11 S CA 1.596 59.811 58.200 0.025 0.000 1.005 11 S CB -0.432 62.804 63.200 0.059 0.000 0.867 11 S HN 0.576 nan 8.310 nan 0.000 0.449 12 W N 1.338 122.508 121.300 -0.216 0.000 2.333 12 W HA -0.198 4.461 4.660 -0.003 0.000 0.316 12 W C 1.850 178.139 176.519 -0.384 0.000 1.215 12 W CA 1.720 58.893 57.345 -0.287 0.000 1.278 12 W CB -1.006 28.253 29.460 -0.336 0.000 1.154 12 W HN 0.358 nan 8.180 nan 0.000 0.486 13 F N 1.099 120.481 119.950 -0.947 0.000 2.095 13 F HA -0.285 4.241 4.527 -0.002 0.000 0.298 13 F C 2.299 177.570 175.800 -0.882 0.000 1.104 13 F CA 2.615 59.814 58.000 -1.334 0.000 1.232 13 F CB -1.035 37.090 39.000 -1.458 0.000 0.987 13 F HN -0.093 nan 8.300 nan 0.000 0.475 14 C N 0.565 119.562 119.300 -0.505 0.000 2.419 14 C HA -0.022 4.436 4.460 -0.003 0.000 0.281 14 C C 2.871 177.658 174.990 -0.338 0.000 1.336 14 C CA 1.163 59.977 59.018 -0.341 0.000 1.770 14 C CB -1.989 25.726 27.740 -0.041 0.000 1.929 14 C HN 0.723 nan 8.230 nan 0.000 0.509 15 G N -0.474 108.097 108.800 -0.382 0.000 2.985 15 G HA2 0.211 4.169 3.960 -0.003 0.000 0.209 15 G HA3 0.211 4.169 3.960 -0.003 0.000 0.209 15 G C 0.566 175.236 174.900 -0.384 0.000 1.165 15 G CA -0.126 44.796 45.100 -0.295 0.000 0.776 15 G HN 0.453 nan 8.290 nan 0.000 0.541 16 L N 0.650 121.508 121.223 -0.608 0.000 2.461 16 L HA 0.221 4.559 4.340 -0.003 0.000 0.272 16 L C 1.166 177.794 176.870 -0.403 0.000 1.197 16 L CA -0.748 53.739 54.840 -0.589 0.000 0.836 16 L CB 0.687 42.239 42.059 -0.845 0.000 1.105 16 L HN 0.186 nan 8.230 nan 0.000 0.477 17 R N 1.464 121.780 120.500 -0.307 0.000 2.522 17 R HA 0.245 4.583 4.340 -0.003 0.000 0.284 17 R C 0.836 176.984 176.300 -0.252 0.000 1.032 17 R CA 0.960 56.916 56.100 -0.239 0.000 1.049 17 R CB 0.305 30.487 30.300 -0.196 0.000 0.956 17 R HN 0.851 nan 8.270 nan 0.000 0.422 18 G N 3.194 111.853 108.800 -0.235 0.000 2.213 18 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.236 18 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.236 18 G C 0.125 174.983 174.900 -0.070 0.000 0.991 18 G CA 0.173 45.147 45.100 -0.210 0.000 0.629 18 G HN 0.643 nan 8.290 nan 0.000 0.517 19 N N 0.746 119.368 118.700 -0.129 0.000 2.273 19 N HA 0.333 5.071 4.740 -0.003 0.000 0.231 19 N C 1.318 176.914 175.510 0.143 0.000 1.134 19 N CA 0.424 53.477 53.050 0.006 0.000 0.856 19 N CB 0.449 38.629 38.487 -0.513 0.000 1.068 19 N HN 0.490 nan 8.380 nan 0.000 0.510 20 E N -0.490 119.733 120.200 0.037 0.000 2.333 20 E HA -0.040 4.308 4.350 -0.003 0.000 0.198 20 E C 0.546 177.321 176.600 0.291 0.000 1.007 20 E CA 0.844 57.302 56.400 0.096 0.000 0.845 20 E CB -0.145 29.609 29.700 0.090 0.000 0.766 20 E HN 0.279 nan 8.360 nan 0.000 0.507 21 F N -0.646 119.395 119.950 0.152 0.000 2.710 21 F HA 0.170 4.694 4.527 -0.004 0.000 0.298 21 F C 0.433 176.474 175.800 0.403 0.000 1.137 21 F CA -0.440 57.700 58.000 0.233 0.000 1.444 21 F CB -0.601 38.344 39.000 -0.092 0.000 1.111 21 F HN -0.129 nan 8.300 nan 0.000 0.580 22 F N 0.117 120.366 119.950 0.500 0.000 2.389 22 F HA 0.328 4.852 4.527 -0.004 0.000 0.337 22 F C 1.072 177.115 175.800 0.405 0.000 1.112 22 F CA -1.236 56.970 58.000 0.344 0.000 1.192 22 F CB 0.498 39.579 39.000 0.134 0.000 1.185 22 F HN -0.067 nan 8.300 nan 0.000 0.552 23 C N -0.274 119.491 119.300 0.774 0.000 2.423 23 C HA 0.615 5.073 4.460 -0.003 0.000 0.378 23 C C -0.460 174.831 174.990 0.501 0.000 1.244 23 C CA -1.070 58.252 59.018 0.507 0.000 1.978 23 C CB 1.015 28.991 27.740 0.393 0.000 2.252 23 C HN 0.815 nan 8.230 nan 0.000 0.526 24 E N 0.955 121.351 120.200 0.326 0.000 2.089 24 E HA 0.416 4.765 4.350 -0.003 0.000 0.284 24 E C -0.591 176.067 176.600 0.097 0.000 1.023 24 E CA -0.306 56.257 56.400 0.272 0.000 0.819 24 E CB 1.341 31.148 29.700 0.179 0.000 1.076 24 E HN 0.503 nan 8.360 nan 0.000 0.396 25 V N 3.935 123.831 119.914 -0.030 0.000 2.655 25 V HA -0.053 4.065 4.120 -0.003 0.000 0.300 25 V C 0.516 176.433 176.094 -0.295 0.000 1.044 25 V CA -0.173 61.701 62.300 -0.710 0.000 1.095 25 V CB 0.537 31.915 31.823 -0.742 0.000 0.952 25 V HN 0.633 nan 8.190 nan 0.000 0.485 26 D N 3.612 123.848 120.400 -0.274 0.000 2.414 26 D HA 0.053 4.691 4.640 -0.003 0.000 0.242 26 D C 1.182 177.526 176.300 0.073 0.000 1.129 26 D CA 0.012 54.035 54.000 0.038 0.000 0.885 26 D CB 1.086 41.992 40.800 0.177 0.000 1.198 26 D HN 0.614 nan 8.370 nan 0.000 0.437 27 E N 0.894 121.145 120.200 0.085 0.000 2.110 27 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 27 E C 0.956 177.611 176.600 0.092 0.000 0.988 27 E CA 0.744 57.191 56.400 0.079 0.000 0.804 27 E CB 0.194 29.932 29.700 0.063 0.000 0.745 27 E HN 0.391 nan 8.360 nan 0.000 0.458 28 D N 0.148 120.616 120.400 0.114 0.000 2.116 28 D HA -0.202 4.436 4.640 -0.003 0.000 0.193 28 D C 1.704 178.097 176.300 0.155 0.000 0.998 28 D CA 1.070 55.143 54.000 0.122 0.000 0.836 28 D CB -0.347 40.533 40.800 0.134 0.000 0.951 28 D HN 0.202 nan 8.370 nan 0.000 0.449 29 Y N 1.094 121.444 120.300 0.083 0.000 2.145 29 Y HA -0.150 4.398 4.550 -0.003 0.000 0.286 29 Y C 2.306 178.242 175.900 0.061 0.000 1.145 29 Y CA 1.361 59.525 58.100 0.107 0.000 1.148 29 Y CB -0.330 38.244 38.460 0.190 0.000 0.981 29 Y HN -0.043 nan 8.280 nan 0.000 0.507 30 I N -0.124 120.516 120.570 0.117 0.000 2.394 30 I HA -0.296 3.872 4.170 -0.003 0.000 0.251 30 I C 1.975 178.071 176.117 -0.035 0.000 1.136 30 I CA 1.365 62.671 61.300 0.010 0.000 1.425 30 I CB -0.395 37.624 38.000 0.031 0.000 1.079 30 I HN 0.311 nan 8.210 nan 0.000 0.425 31 Q N -0.106 119.691 119.800 -0.005 0.000 2.451 31 Q HA -0.087 4.251 4.340 -0.003 0.000 0.206 31 Q C 0.164 176.162 176.000 -0.004 0.000 0.947 31 Q CA 0.254 56.054 55.803 -0.005 0.000 0.937 31 Q CB 0.107 28.853 28.738 0.014 0.000 1.025 31 Q HN 0.258 nan 8.270 nan 0.000 0.511 32 D N 0.210 120.594 120.400 -0.026 0.000 2.428 32 D HA 0.074 4.712 4.640 -0.003 0.000 0.221 32 D C 0.158 176.455 176.300 -0.004 0.000 1.123 32 D CA -0.075 53.928 54.000 0.004 0.000 0.869 32 D CB 0.887 41.681 40.800 -0.008 0.000 1.032 32 D HN -0.125 nan 8.370 nan 0.000 0.506 33 K N 2.288 122.705 120.400 0.027 0.000 2.211 33 K HA -0.112 4.206 4.320 -0.003 0.000 0.204 33 K C 1.453 178.015 176.600 -0.062 0.000 1.047 33 K CA 0.908 57.176 56.287 -0.031 0.000 0.935 33 K CB -0.029 32.431 32.500 -0.068 0.000 0.728 33 K HN 0.398 nan 8.250 nan 0.000 0.452 34 F N 1.869 121.776 119.950 -0.072 0.000 2.202 34 F HA -0.199 4.325 4.527 -0.003 0.000 0.301 34 F C 1.838 177.581 175.800 -0.095 0.000 1.082 34 F CA 1.071 59.030 58.000 -0.068 0.000 1.313 34 F CB -0.160 38.807 39.000 -0.056 0.000 1.024 34 F HN 0.115 nan 8.300 nan 0.000 0.495 35 N N 0.094 118.789 118.700 -0.008 0.000 2.459 35 N HA -0.048 4.690 4.740 -0.003 0.000 0.181 35 N C 1.444 176.899 175.510 -0.091 0.000 1.046 35 N CA 0.890 53.840 53.050 -0.167 0.000 0.904 35 N CB -0.134 37.946 38.487 -0.677 0.000 0.964 35 N HN 0.328 nan 8.380 nan 0.000 0.444 36 L N 0.317 121.505 121.223 -0.057 0.000 2.667 36 L HA 0.176 4.514 4.340 -0.003 0.000 0.232 36 L C 0.176 177.034 176.870 -0.020 0.000 1.138 36 L CA -0.107 54.733 54.840 0.000 0.000 0.921 36 L CB -0.285 41.813 42.059 0.065 0.000 1.180 36 L HN -0.197 nan 8.230 nan 0.000 0.487 37 T N 1.558 116.081 114.554 -0.052 0.000 2.765 37 T HA 0.116 4.464 4.350 -0.003 0.000 0.275 37 T C 1.292 175.951 174.700 -0.069 0.000 1.007 37 T CA 1.511 63.561 62.100 -0.082 0.000 1.175 37 T CB 0.404 69.234 68.868 -0.063 0.000 0.993 37 T HN 0.721 nan 8.240 nan 0.000 0.510 38 G N 2.760 111.490 108.800 -0.116 0.000 2.241 38 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.244 38 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.244 38 G C 0.948 175.781 174.900 -0.112 0.000 0.998 38 G CA 0.234 45.272 45.100 -0.104 0.000 0.621 38 G HN 0.661 nan 8.290 nan 0.000 0.519 39 L N 1.340 122.502 121.223 -0.102 0.000 2.201 39 L HA -0.010 4.328 4.340 -0.003 0.000 0.212 39 L C 2.564 179.321 176.870 -0.188 0.000 1.105 39 L CA 1.886 56.700 54.840 -0.044 0.000 0.775 39 L CB -0.573 41.546 42.059 0.101 0.000 0.913 39 L HN 0.702 nan 8.230 nan 0.000 0.440 40 N N -0.560 117.806 118.700 -0.557 0.000 2.571 40 N HA -0.167 4.571 4.740 -0.003 0.000 0.189 40 N C 1.291 176.597 175.510 -0.340 0.000 1.154 40 N CA 0.478 53.017 53.050 -0.851 0.000 0.907 40 N CB 0.036 37.804 38.487 -1.198 0.000 0.977 40 N HN 0.414 nan 8.380 nan 0.000 0.449 41 E N -0.287 119.791 120.200 -0.204 0.000 2.476 41 E HA 0.046 4.394 4.350 -0.003 0.000 0.199 41 E C 1.126 177.692 176.600 -0.057 0.000 1.021 41 E CA 0.115 56.446 56.400 -0.114 0.000 0.907 41 E CB 0.357 30.000 29.700 -0.095 0.000 0.974 41 E HN 0.565 nan 8.360 nan 0.000 0.489 42 Q N 0.065 119.845 119.800 -0.035 0.000 2.350 42 Q HA 0.123 4.461 4.340 -0.003 0.000 0.225 42 Q C 0.100 176.125 176.000 0.042 0.000 0.878 42 Q CA 0.277 56.089 55.803 0.015 0.000 0.935 42 Q CB 1.612 30.375 28.738 0.043 0.000 1.099 42 Q HN -0.012 nan 8.270 nan 0.000 0.527 43 V N 3.195 123.140 119.914 0.051 0.000 2.448 43 V HA 0.349 4.467 4.120 -0.003 0.000 0.295 43 V C -2.265 173.864 176.094 0.057 0.000 1.025 43 V CA -2.165 60.190 62.300 0.093 0.000 0.859 43 V CB 1.283 33.212 31.823 0.177 0.000 0.988 43 V HN 0.032 nan 8.190 nan 0.000 0.431 44 P HA 0.235 nan 4.420 nan 0.000 0.272 44 P C -0.099 177.168 177.300 -0.055 0.000 1.223 44 P CA 0.108 63.115 63.100 -0.154 0.000 0.784 44 P CB 0.108 31.655 31.700 -0.254 0.000 0.923 45 H N -2.229 116.876 119.070 0.058 0.000 2.820 45 H HA -0.255 4.299 4.556 -0.003 0.000 0.295 45 H C 0.765 176.118 175.328 0.042 0.000 1.187 45 H CA 0.637 56.706 56.048 0.036 0.000 1.144 45 H CB -2.501 27.266 29.762 0.007 0.000 1.354 45 H HN 0.459 nan 8.280 nan 0.000 0.395 46 Y N 1.558 121.870 120.300 0.021 0.000 2.040 46 Y HA -0.362 4.186 4.550 -0.003 0.000 0.275 46 Y C 2.708 178.592 175.900 -0.026 0.000 1.171 46 Y CA 2.518 60.610 58.100 -0.013 0.000 1.123 46 Y CB -0.263 38.179 38.460 -0.031 0.000 0.963 46 Y HN 0.380 nan 8.280 nan 0.000 0.493 47 R N -0.015 120.505 120.500 0.033 0.000 2.103 47 R HA -0.270 4.068 4.340 -0.003 0.000 0.242 47 R C 2.113 178.317 176.300 -0.160 0.000 1.142 47 R CA 2.387 58.433 56.100 -0.090 0.000 0.960 47 R CB -0.274 30.040 30.300 0.024 0.000 0.858 47 R HN 0.543 nan 8.270 nan 0.000 0.439 48 Q N -0.535 119.208 119.800 -0.095 0.000 2.096 48 Q HA 0.044 4.382 4.340 -0.003 0.000 0.197 48 Q C 2.126 178.013 176.000 -0.189 0.000 0.964 48 Q CA 1.346 57.077 55.803 -0.119 0.000 0.838 48 Q CB -0.042 28.650 28.738 -0.076 0.000 0.906 48 Q HN 0.421 nan 8.270 nan 0.000 0.444 49 A N 0.772 123.483 122.820 -0.182 0.000 1.908 49 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 49 A C 2.016 179.372 177.584 -0.380 0.000 1.181 49 A CA 1.355 53.243 52.037 -0.249 0.000 0.627 49 A CB -0.671 18.229 19.000 -0.167 0.000 0.818 49 A HN 0.349 nan 8.150 nan 0.000 0.445 50 L N 0.026 120.994 121.223 -0.425 0.000 2.027 50 L HA -0.133 4.205 4.340 -0.003 0.000 0.206 50 L C 1.681 178.352 176.870 -0.333 0.000 1.074 50 L CA 2.416 56.994 54.840 -0.436 0.000 0.745 50 L CB -0.794 40.930 42.059 -0.559 0.000 0.898 50 L HN 0.333 nan 8.230 nan 0.000 0.433 51 D N -0.944 119.292 120.400 -0.274 0.000 2.123 51 D HA -0.277 4.361 4.640 -0.003 0.000 0.196 51 D C 2.181 178.330 176.300 -0.251 0.000 0.992 51 D CA 1.817 55.691 54.000 -0.210 0.000 0.833 51 D CB -0.161 40.543 40.800 -0.161 0.000 0.954 51 D HN 0.396 nan 8.370 nan 0.000 0.455 52 M N -0.101 119.296 119.600 -0.339 0.000 2.099 52 M HA -0.087 4.391 4.480 -0.003 0.000 0.262 52 M C 1.920 177.794 176.300 -0.711 0.000 1.067 52 M CA 1.291 56.316 55.300 -0.459 0.000 1.124 52 M CB -0.024 32.272 32.600 -0.506 0.000 1.353 52 M HN -0.065 nan 8.290 nan 0.000 0.410 53 I N 0.090 120.169 120.570 -0.819 0.000 2.335 53 I HA -0.292 3.876 4.170 -0.003 0.000 0.251 53 I C 1.547 177.501 176.117 -0.271 0.000 1.129 53 I CA 1.230 62.049 61.300 -0.801 0.000 1.402 53 I CB -0.398 37.286 38.000 -0.526 0.000 1.069 53 I HN 0.372 nan 8.210 nan 0.000 0.424 54 L N 0.010 121.105 121.223 -0.213 0.000 2.628 54 L HA 0.094 4.432 4.340 -0.003 0.000 0.229 54 L C 0.016 176.853 176.870 -0.054 0.000 1.137 54 L CA 0.046 54.834 54.840 -0.086 0.000 0.909 54 L CB -0.153 41.852 42.059 -0.090 0.000 1.137 54 L HN 0.224 nan 8.230 nan 0.000 0.470 55 D N 0.716 121.075 120.400 -0.068 0.000 2.870 55 D HA -0.168 4.470 4.640 -0.003 0.000 0.228 55 D C 0.140 176.412 176.300 -0.046 0.000 1.147 55 D CA 0.812 54.795 54.000 -0.028 0.000 0.757 55 D CB -1.026 39.788 40.800 0.023 0.000 1.091 55 D HN 0.284 nan 8.370 nan 0.000 0.429 56 L N -0.078 121.100 121.223 -0.076 0.000 2.469 56 L HA 0.359 4.697 4.340 -0.003 0.000 0.253 56 L C 1.159 177.988 176.870 -0.069 0.000 1.143 56 L CA -0.503 54.297 54.840 -0.066 0.000 0.804 56 L CB 0.603 42.617 42.059 -0.075 0.000 1.214 56 L HN -0.107 nan 8.230 nan 0.000 0.476 57 E N 0.514 120.680 120.200 -0.057 0.000 2.301 57 E HA 0.309 4.657 4.350 -0.003 0.000 0.275 57 E C -2.225 174.339 176.600 -0.060 0.000 1.030 57 E CA -1.494 54.874 56.400 -0.053 0.000 0.852 57 E CB 1.283 30.959 29.700 -0.040 0.000 1.060 57 E HN 0.321 nan 8.360 nan 0.000 0.401 58 P HA 0.360 nan 4.420 nan 0.000 0.336 58 P C -1.014 176.256 177.300 -0.051 0.000 1.288 58 P CA -0.496 62.566 63.100 -0.064 0.000 0.766 58 P CB 0.863 32.520 31.700 -0.072 0.000 1.461 66 P HA 0.168 nan 4.420 nan 0.000 0.269 66 P C 0.739 178.026 177.300 -0.022 0.000 1.211 66 P CA -0.143 62.943 63.100 -0.024 0.000 0.781 66 P CB 0.964 32.643 31.700 -0.035 0.000 0.877 67 N N 0.223 118.913 118.700 -0.016 0.000 2.216 67 N HA -0.212 4.526 4.740 -0.003 0.000 0.183 67 N C 1.737 177.236 175.510 -0.017 0.000 1.017 67 N CA 0.664 53.708 53.050 -0.011 0.000 0.861 67 N CB -0.025 38.460 38.487 -0.003 0.000 0.986 67 N HN 0.550 nan 8.380 nan 0.000 0.428 68 Q N 0.998 120.783 119.800 -0.025 0.000 2.146 68 Q HA -0.325 4.013 4.340 -0.003 0.000 0.217 68 Q C 1.696 177.656 176.000 -0.067 0.000 1.023 68 Q CA 3.160 58.936 55.803 -0.044 0.000 0.903 68 Q CB -0.478 28.223 28.738 -0.062 0.000 0.990 68 Q HN 0.564 nan 8.270 nan 0.000 0.413 69 S N -0.009 115.650 115.700 -0.069 0.000 2.461 69 S HA -0.249 4.219 4.470 -0.003 0.000 0.246 69 S C 1.589 176.163 174.600 -0.043 0.000 1.007 69 S CA 1.350 59.504 58.200 -0.077 0.000 0.976 69 S CB -0.508 62.655 63.200 -0.062 0.000 0.763 69 S HN 0.518 nan 8.310 nan 0.000 0.508 70 D N 1.620 122.009 120.400 -0.017 0.000 2.182 70 D HA -0.066 4.572 4.640 -0.003 0.000 0.201 70 D C 1.722 178.040 176.300 0.031 0.000 0.986 70 D CA 1.009 55.021 54.000 0.019 0.000 0.847 70 D CB -0.146 40.670 40.800 0.025 0.000 0.942 70 D HN 0.454 nan 8.370 nan 0.000 0.467 71 L N 0.384 121.608 121.223 0.002 0.000 2.217 71 L HA -0.069 4.269 4.340 -0.003 0.000 0.211 71 L C 2.511 179.391 176.870 0.017 0.000 1.107 71 L CA 0.402 55.258 54.840 0.026 0.000 0.783 71 L CB -0.078 41.990 42.059 0.015 0.000 0.919 71 L HN 0.052 nan 8.230 nan 0.000 0.442 72 I N -0.624 119.906 120.570 -0.067 0.000 2.546 72 I HA -0.188 3.980 4.170 -0.003 0.000 0.255 72 I C 2.493 178.608 176.117 -0.004 0.000 1.163 72 I CA 0.628 61.887 61.300 -0.069 0.000 1.457 72 I CB -0.157 37.762 38.000 -0.136 0.000 1.092 72 I HN 0.248 nan 8.210 nan 0.000 0.434 73 E N 1.515 121.743 120.200 0.046 0.000 2.072 73 E HA -0.220 4.128 4.350 -0.003 0.000 0.191 73 E C 2.134 178.843 176.600 0.182 0.000 0.985 73 E CA 1.557 58.046 56.400 0.147 0.000 0.801 73 E CB -0.099 29.709 29.700 0.180 0.000 0.750 73 E HN 0.449 nan 8.360 nan 0.000 0.452 74 Q N -0.302 119.586 119.800 0.146 0.000 2.119 74 Q HA -0.055 4.283 4.340 -0.003 0.000 0.201 74 Q C 2.201 178.284 176.000 0.139 0.000 0.972 74 Q CA 1.335 57.234 55.803 0.160 0.000 0.847 74 Q CB -0.207 28.618 28.738 0.144 0.000 0.903 74 Q HN 0.368 nan 8.270 nan 0.000 0.433 75 A N 1.460 124.348 122.820 0.114 0.000 1.898 75 A HA -0.052 4.266 4.320 -0.003 0.000 0.216 75 A C 2.376 179.968 177.584 0.014 0.000 1.181 75 A CA 1.450 53.543 52.037 0.093 0.000 0.620 75 A CB -0.685 18.394 19.000 0.131 0.000 0.819 75 A HN 0.374 nan 8.150 nan 0.000 0.442 76 A N -0.102 122.693 122.820 -0.041 0.000 1.940 76 A HA -0.210 4.108 4.320 -0.003 0.000 0.219 76 A C 1.925 179.430 177.584 -0.132 0.000 1.176 76 A CA 1.809 53.715 52.037 -0.217 0.000 0.631 76 A CB -0.508 18.277 19.000 -0.359 0.000 0.814 76 A HN 0.652 nan 8.150 nan 0.000 0.446 77 E N -1.195 119.045 120.200 0.066 0.000 2.072 77 E HA -0.129 4.219 4.350 -0.003 0.000 0.190 77 E C 2.072 178.606 176.600 -0.111 0.000 0.982 77 E CA 1.125 57.536 56.400 0.018 0.000 0.803 77 E CB -0.222 29.605 29.700 0.212 0.000 0.755 77 E HN 0.708 nan 8.360 nan 0.000 0.453 78 M N 0.700 120.303 119.600 0.005 0.000 2.117 78 M HA -0.167 4.311 4.480 -0.003 0.000 0.262 78 M C 2.242 178.500 176.300 -0.071 0.000 1.065 78 M CA 1.118 56.433 55.300 0.025 0.000 1.114 78 M CB 0.035 32.741 32.600 0.176 0.000 1.361 78 M HN 0.162 nan 8.290 nan 0.000 0.408 79 L N -0.219 120.978 121.223 -0.044 0.000 2.017 79 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 79 L C 2.212 179.021 176.870 -0.102 0.000 1.073 79 L CA 1.977 56.793 54.840 -0.040 0.000 0.745 79 L CB -1.262 40.753 42.059 -0.073 0.000 0.894 79 L HN 0.443 nan 8.230 nan 0.000 0.432 80 Y N 0.102 120.228 120.300 -0.289 0.000 2.224 80 Y HA -0.108 4.440 4.550 -0.003 0.000 0.289 80 Y C 2.221 177.949 175.900 -0.286 0.000 1.146 80 Y CA 1.758 59.681 58.100 -0.296 0.000 1.182 80 Y CB -0.660 37.553 38.460 -0.412 0.000 0.983 80 Y HN 0.223 nan 8.280 nan 0.000 0.524 81 G N 0.140 108.673 108.800 -0.446 0.000 2.402 81 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.216 81 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.216 81 G C 1.636 176.419 174.900 -0.195 0.000 1.162 81 G CA 1.128 45.772 45.100 -0.760 0.000 0.777 81 G HN 0.446 nan 8.290 nan 0.000 0.539 82 L N 0.097 121.291 121.223 -0.050 0.000 2.156 82 L HA 0.084 4.423 4.340 -0.003 0.000 0.208 82 L C 2.806 179.720 176.870 0.073 0.000 1.095 82 L CA 0.390 55.320 54.840 0.150 0.000 0.770 82 L CB -0.253 41.905 42.059 0.165 0.000 0.914 82 L HN 0.193 nan 8.230 nan 0.000 0.439 83 I N -1.008 119.549 120.570 -0.022 0.000 2.226 83 I HA -0.337 3.831 4.170 -0.003 0.000 0.245 83 I C 2.668 178.774 176.117 -0.019 0.000 1.100 83 I CA 1.162 62.463 61.300 0.003 0.000 1.374 83 I CB -0.562 37.386 38.000 -0.087 0.000 1.057 83 I HN 0.390 nan 8.210 nan 0.000 0.413 84 H N 1.533 120.429 119.070 -0.290 0.000 2.319 84 H HA -0.182 4.372 4.556 -0.003 0.000 0.299 84 H C 2.211 177.462 175.328 -0.127 0.000 1.092 84 H CA 1.935 57.820 56.048 -0.272 0.000 1.302 84 H CB 0.205 29.790 29.762 -0.295 0.000 1.373 84 H HN 0.331 nan 8.280 nan 0.000 0.497 85 A N 1.283 124.121 122.820 0.031 0.000 2.024 85 A HA -0.166 4.152 4.320 -0.003 0.000 0.220 85 A C 2.582 180.171 177.584 0.010 0.000 1.164 85 A CA 1.378 53.421 52.037 0.010 0.000 0.643 85 A CB -0.403 18.661 19.000 0.107 0.000 0.806 85 A HN 0.469 nan 8.150 nan 0.000 0.451 86 R N -2.642 117.895 120.500 0.061 0.000 2.100 86 R HA -0.015 4.323 4.340 -0.003 0.000 0.220 86 R C 2.108 178.440 176.300 0.054 0.000 1.091 86 R CA 1.254 57.425 56.100 0.119 0.000 0.986 86 R CB -0.405 30.038 30.300 0.238 0.000 0.888 86 R HN 0.657 nan 8.270 nan 0.000 0.444 87 Y N 2.439 122.588 120.300 -0.251 0.000 2.200 87 Y HA -0.082 4.466 4.550 -0.004 0.000 0.290 87 Y C 1.963 177.603 175.900 -0.433 0.000 1.137 87 Y CA 1.271 58.996 58.100 -0.624 0.000 1.163 87 Y CB -0.067 37.942 38.460 -0.751 0.000 0.988 87 Y HN 0.008 nan 8.280 nan 0.000 0.518 88 I N -1.635 118.710 120.570 -0.374 0.000 3.334 88 I HA -0.064 4.104 4.170 -0.003 0.000 0.282 88 I C 0.869 176.934 176.117 -0.087 0.000 1.313 88 I CA 0.942 62.026 61.300 -0.360 0.000 1.396 88 I CB -0.482 37.134 38.000 -0.639 0.000 1.054 88 I HN 0.196 nan 8.210 nan 0.000 0.495 89 L N 1.344 122.508 121.223 -0.099 0.000 2.607 89 L HA 0.175 4.513 4.340 -0.003 0.000 0.228 89 L C 1.178 177.997 176.870 -0.085 0.000 1.123 89 L CA 0.055 54.887 54.840 -0.015 0.000 0.890 89 L CB -0.296 41.776 42.059 0.022 0.000 1.103 89 L HN 0.429 nan 8.230 nan 0.000 0.468 90 T N -4.681 109.743 114.554 -0.217 0.000 2.902 90 T HA 0.209 4.557 4.350 -0.003 0.000 0.280 90 T C 1.102 175.673 174.700 -0.214 0.000 0.992 90 T CA -0.677 61.294 62.100 -0.215 0.000 1.015 90 T CB 1.407 70.097 68.868 -0.296 0.000 1.044 90 T HN -0.101 nan 8.240 nan 0.000 0.520 91 N N 0.856 119.474 118.700 -0.136 0.000 2.061 91 N HA -0.115 4.623 4.740 -0.003 0.000 0.193 91 N C 2.005 177.448 175.510 -0.112 0.000 1.030 91 N CA 1.368 54.362 53.050 -0.093 0.000 0.856 91 N CB -0.423 38.031 38.487 -0.054 0.000 1.023 91 N HN 0.591 nan 8.380 nan 0.000 0.424 92 R N -0.033 120.366 120.500 -0.168 0.000 2.073 92 R HA -0.059 4.279 4.340 -0.003 0.000 0.234 92 R C 2.339 178.492 176.300 -0.245 0.000 1.134 92 R CA 1.387 57.394 56.100 -0.154 0.000 0.952 92 R CB -0.724 29.508 30.300 -0.115 0.000 0.850 92 R HN 0.284 nan 8.270 nan 0.000 0.433 93 G N 1.270 109.709 108.800 -0.602 0.000 2.459 93 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.217 93 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.217 93 G C 1.461 176.259 174.900 -0.169 0.000 1.183 93 G CA 0.814 45.553 45.100 -0.602 0.000 0.776 93 G HN 0.174 nan 8.290 nan 0.000 0.552 94 I N 1.532 122.038 120.570 -0.106 0.000 2.151 94 I HA -0.254 3.914 4.170 -0.003 0.000 0.243 94 I C 3.340 179.474 176.117 0.027 0.000 1.080 94 I CA 1.162 62.483 61.300 0.035 0.000 1.339 94 I CB -0.293 37.717 38.000 0.017 0.000 1.039 94 I HN 0.258 nan 8.210 nan 0.000 0.409 95 A N 0.110 122.938 122.820 0.014 0.000 1.892 95 A HA -0.307 4.011 4.320 -0.003 0.000 0.218 95 A C 2.253 179.853 177.584 0.025 0.000 1.188 95 A CA 1.957 54.006 52.037 0.020 0.000 0.631 95 A CB -0.758 18.264 19.000 0.037 0.000 0.822 95 A HN 0.520 nan 8.150 nan 0.000 0.447 96 Q N -1.428 118.405 119.800 0.056 0.000 2.124 96 Q HA -0.114 4.224 4.340 -0.003 0.000 0.202 96 Q C 2.172 178.253 176.000 0.135 0.000 0.977 96 Q CA 1.429 57.293 55.803 0.101 0.000 0.850 96 Q CB -0.239 28.589 28.738 0.150 0.000 0.901 96 Q HN 0.583 nan 8.270 nan 0.000 0.429 97 M N 0.017 119.715 119.600 0.163 0.000 2.254 97 M HA -0.088 4.390 4.480 -0.003 0.000 0.265 97 M C 2.155 178.610 176.300 0.258 0.000 1.066 97 M CA 0.840 56.316 55.300 0.292 0.000 1.123 97 M CB -0.729 32.074 32.600 0.338 0.000 1.388 97 M HN 0.237 nan 8.290 nan 0.000 0.425 98 L N 0.898 122.160 121.223 0.065 0.000 2.046 98 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 98 L C 2.325 179.201 176.870 0.010 0.000 1.077 98 L CA 1.906 56.696 54.840 -0.083 0.000 0.747 98 L CB -0.697 41.160 42.059 -0.337 0.000 0.896 98 L HN 0.353 nan 8.230 nan 0.000 0.432 99 E N -0.588 119.625 120.200 0.022 0.000 2.077 99 E HA -0.269 4.079 4.350 -0.003 0.000 0.193 99 E C 2.112 178.732 176.600 0.033 0.000 0.989 99 E CA 1.345 57.762 56.400 0.027 0.000 0.800 99 E CB 0.012 29.733 29.700 0.035 0.000 0.746 99 E HN 0.524 nan 8.360 nan 0.000 0.452 100 K N -0.453 119.983 120.400 0.059 0.000 2.057 100 K HA -0.183 4.135 4.320 -0.003 0.000 0.206 100 K C 2.112 178.660 176.600 -0.087 0.000 1.050 100 K CA 1.428 57.673 56.287 -0.070 0.000 0.935 100 K CB -0.343 32.086 32.500 -0.118 0.000 0.715 100 K HN 0.255 nan 8.250 nan 0.000 0.439 101 Y N 2.168 122.491 120.300 0.038 0.000 2.165 101 Y HA -0.289 4.259 4.550 -0.003 0.000 0.286 101 Y C 2.152 178.055 175.900 0.004 0.000 1.155 101 Y CA 1.558 59.717 58.100 0.098 0.000 1.164 101 Y CB 0.094 38.606 38.460 0.086 0.000 0.978 101 Y HN 0.104 nan 8.280 nan 0.000 0.513 102 Q N -0.508 119.292 119.800 -0.001 0.000 2.291 102 Q HA -0.197 4.141 4.340 -0.003 0.000 0.206 102 Q C 1.748 177.711 176.000 -0.062 0.000 0.976 102 Q CA 1.159 56.934 55.803 -0.047 0.000 0.875 102 Q CB -0.005 28.752 28.738 0.033 0.000 0.927 102 Q HN 0.560 nan 8.270 nan 0.000 0.450 103 Q N -1.042 118.713 119.800 -0.075 0.000 2.360 103 Q HA 0.078 4.417 4.340 -0.003 0.000 0.202 103 Q C 0.892 176.833 176.000 -0.097 0.000 0.915 103 Q CA 0.718 56.480 55.803 -0.068 0.000 0.943 103 Q CB 1.059 29.752 28.738 -0.075 0.000 1.064 103 Q HN 0.521 nan 8.270 nan 0.000 0.511 104 G N 2.019 110.706 108.800 -0.189 0.000 2.179 104 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.257 104 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.257 104 G C 0.344 175.011 174.900 -0.389 0.000 1.010 104 G CA 0.580 45.478 45.100 -0.337 0.000 0.736 104 G HN 0.279 nan 8.290 nan 0.000 0.513 105 D N -0.436 119.706 120.400 -0.430 0.000 2.221 105 D HA -0.038 4.600 4.640 -0.003 0.000 0.204 105 D C 1.831 177.849 176.300 -0.470 0.000 0.982 105 D CA 0.980 54.693 54.000 -0.479 0.000 0.857 105 D CB -0.213 40.184 40.800 -0.671 0.000 0.934 105 D HN 0.539 nan 8.370 nan 0.000 0.475 106 F N -0.322 119.489 119.950 -0.232 0.000 2.749 106 F HA 0.367 4.892 4.527 -0.003 0.000 0.300 106 F C 1.723 177.286 175.800 -0.395 0.000 1.103 106 F CA 0.318 58.036 58.000 -0.469 0.000 1.342 106 F CB -0.004 38.699 39.000 -0.494 0.000 1.098 106 F HN -0.048 nan 8.300 nan 0.000 0.586 107 G N -0.191 108.401 108.800 -0.346 0.000 2.660 107 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.247 107 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.247 107 G C -1.423 173.066 174.900 -0.684 0.000 1.328 107 G CA -1.062 43.771 45.100 -0.445 0.000 0.884 107 G HN 0.097 nan 8.290 nan 0.000 0.531 108 Y N -1.423 118.863 120.300 -0.025 0.000 2.512 108 Y HA 0.567 5.115 4.550 -0.003 0.000 0.348 108 Y C 1.009 176.835 175.900 -0.122 0.000 0.990 108 Y CA -0.544 57.519 58.100 -0.062 0.000 1.033 108 Y CB 1.727 40.148 38.460 -0.066 0.000 1.259 108 Y HN 0.907 nan 8.280 nan 0.000 0.461 109 C N 5.510 124.804 119.300 -0.010 0.000 2.596 109 C HA 0.085 4.543 4.460 -0.003 0.000 0.414 109 C C -0.793 174.070 174.990 -0.211 0.000 1.396 109 C CA -0.984 57.894 59.018 -0.233 0.000 1.698 109 C CB 0.005 27.614 27.740 -0.217 0.000 2.572 109 C HN 0.692 nan 8.230 nan 0.000 0.604 110 P HA 0.004 nan 4.420 nan 0.000 0.245 110 P C 0.262 177.454 177.300 -0.180 0.000 1.206 110 P CA 0.493 63.469 63.100 -0.207 0.000 0.781 110 P CB -0.067 31.521 31.700 -0.187 0.000 0.994 111 R N 0.700 121.069 120.500 -0.218 0.000 2.296 111 R HA 0.155 4.493 4.340 -0.003 0.000 0.323 111 R C 1.229 177.467 176.300 -0.105 0.000 1.067 111 R CA -0.237 55.800 56.100 -0.105 0.000 0.946 111 R CB 0.565 30.841 30.300 -0.041 0.000 0.991 111 R HN -0.169 nan 8.270 nan 0.000 0.448 112 V N 5.185 125.011 119.914 -0.147 0.000 2.250 112 V HA -0.319 3.799 4.120 -0.003 0.000 0.250 112 V C 1.187 177.079 176.094 -0.337 0.000 1.060 112 V CA 1.815 63.938 62.300 -0.294 0.000 1.030 112 V CB -0.577 30.966 31.823 -0.467 0.000 0.643 112 V HN 0.803 nan 8.190 nan 0.000 0.445 113 Y N -2.049 118.247 120.300 -0.006 0.000 2.553 113 Y HA 0.013 4.562 4.550 -0.002 0.000 0.303 113 Y C 2.083 177.981 175.900 -0.004 0.000 1.194 113 Y CA 0.312 58.417 58.100 0.009 0.000 1.305 113 Y CB -0.344 38.139 38.460 0.038 0.000 1.045 113 Y HN 0.235 nan 8.280 nan 0.000 0.514 114 C N 0.018 119.347 119.300 0.048 0.000 2.791 114 C HA 0.041 4.499 4.460 -0.003 0.000 0.270 114 C C 0.783 175.769 174.990 -0.007 0.000 1.257 114 C CA -0.085 58.945 59.018 0.020 0.000 1.699 114 C CB -1.314 26.415 27.740 -0.017 0.000 1.904 114 C HN 0.552 nan 8.230 nan 0.000 0.603 115 E N 1.782 121.962 120.200 -0.035 0.000 2.165 115 E HA -0.247 4.101 4.350 -0.003 0.000 0.203 115 E C -0.028 176.538 176.600 -0.056 0.000 1.335 115 E CA 0.324 56.691 56.400 -0.054 0.000 0.708 115 E CB -1.391 28.294 29.700 -0.024 0.000 1.105 115 E HN 0.663 nan 8.360 nan 0.000 0.346 116 N N -0.422 118.240 118.700 -0.062 0.000 2.776 116 N HA -0.190 4.548 4.740 -0.003 0.000 0.249 116 N C 0.034 175.578 175.510 0.057 0.000 1.111 116 N CA 1.509 54.528 53.050 -0.053 0.000 0.711 116 N CB -0.671 37.700 38.487 -0.193 0.000 1.065 116 N HN 0.589 nan 8.380 nan 0.000 0.556 117 Q N 1.729 121.561 119.800 0.054 0.000 2.269 117 Q HA 0.110 4.448 4.340 -0.003 0.000 0.300 117 Q C -2.226 173.873 176.000 0.166 0.000 1.070 117 Q CA -0.294 55.565 55.803 0.093 0.000 0.957 117 Q CB 0.618 29.382 28.738 0.044 0.000 1.131 117 Q HN 0.238 nan 8.270 nan 0.000 0.377 118 P HA 0.012 nan 4.420 nan 0.000 0.271 118 P C -0.752 176.640 177.300 0.154 0.000 1.216 118 P CA 0.341 63.450 63.100 0.015 0.000 0.776 118 P CB 0.764 32.291 31.700 -0.288 0.000 0.881 119 M N 1.651 121.318 119.600 0.113 0.000 2.849 119 M HA 0.528 5.006 4.480 -0.003 0.000 0.299 119 M C -0.039 176.406 176.300 0.242 0.000 1.223 119 M CA -1.044 54.367 55.300 0.184 0.000 0.856 119 M CB 1.318 33.933 32.600 0.025 0.000 1.680 119 M HN 0.146 nan 8.290 nan 0.000 0.506 120 L N 1.209 122.464 121.223 0.053 0.000 2.371 120 L HA 0.602 4.940 4.340 -0.003 0.000 0.262 120 L C -2.397 174.252 176.870 -0.369 0.000 1.006 120 L CA -1.915 52.763 54.840 -0.271 0.000 0.818 120 L CB 2.418 44.354 42.059 -0.205 0.000 1.354 120 L HN 0.344 nan 8.230 nan 0.000 0.415 121 P HA 0.356 nan 4.420 nan 0.000 0.274 121 P C -1.098 176.051 177.300 -0.252 0.000 1.231 121 P CA -0.140 62.567 63.100 -0.654 0.000 0.790 121 P CB 2.148 33.194 31.700 -1.091 0.000 0.951 122 I N -0.339 120.117 120.570 -0.189 0.000 2.882 122 I HA 0.538 4.706 4.170 -0.003 0.000 0.298 122 I C -0.911 175.223 176.117 0.028 0.000 1.462 122 I CA -0.764 60.536 61.300 -0.001 0.000 1.000 122 I CB 2.214 40.209 38.000 -0.008 0.000 1.340 122 I HN 0.447 nan 8.210 nan 0.000 0.462 123 G N 5.200 114.061 108.800 0.102 0.000 2.388 123 G HA2 0.493 4.451 3.960 -0.003 0.000 0.330 123 G HA3 0.493 4.451 3.960 -0.003 0.000 0.330 123 G C 0.347 175.282 174.900 0.059 0.000 1.142 123 G CA -0.543 44.611 45.100 0.091 0.000 0.908 123 G HN 0.671 nan 8.290 nan 0.000 0.473 124 L N 0.687 121.933 121.223 0.038 0.000 2.291 124 L HA 0.121 4.459 4.340 -0.003 0.000 0.214 124 L C 1.459 178.345 176.870 0.028 0.000 1.120 124 L CA 0.746 55.602 54.840 0.028 0.000 0.799 124 L CB 0.024 42.091 42.059 0.013 0.000 0.925 124 L HN 0.459 nan 8.230 nan 0.000 0.446 125 S N -1.519 114.200 115.700 0.031 0.000 2.569 125 S HA 0.269 4.737 4.470 -0.003 0.000 0.280 125 S C -0.149 174.474 174.600 0.039 0.000 1.111 125 S CA -0.709 57.508 58.200 0.028 0.000 0.887 125 S CB 1.691 64.900 63.200 0.015 0.000 1.095 125 S HN 0.014 nan 8.310 nan 0.000 0.476 126 D N 1.427 121.852 120.400 0.042 0.000 2.349 126 D HA 0.193 4.831 4.640 -0.003 0.000 0.215 126 D C 0.175 176.502 176.300 0.045 0.000 1.016 126 D CA 0.492 54.524 54.000 0.054 0.000 0.870 126 D CB 0.076 40.910 40.800 0.056 0.000 0.917 126 D HN 0.378 nan 8.370 nan 0.000 0.524 127 I N 2.298 122.886 120.570 0.029 0.000 2.342 127 I HA 0.232 4.400 4.170 -0.003 0.000 0.291 127 I C -2.148 173.974 176.117 0.008 0.000 1.010 127 I CA -3.117 58.198 61.300 0.025 0.000 1.308 127 I CB 0.462 38.474 38.000 0.020 0.000 1.400 127 I HN -0.335 nan 8.210 nan 0.000 0.488 128 P HA 0.209 nan 4.420 nan 0.000 0.269 128 P C 0.888 178.185 177.300 -0.004 0.000 1.209 128 P CA 0.466 63.557 63.100 -0.016 0.000 0.776 128 P CB 0.664 32.393 31.700 0.047 0.000 0.876 129 G N 1.159 109.947 108.800 -0.019 0.000 2.179 129 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.260 129 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.260 129 G C 1.077 175.976 174.900 -0.001 0.000 0.977 129 G CA 0.015 45.118 45.100 0.005 0.000 0.641 129 G HN 0.503 nan 8.290 nan 0.000 0.533 130 E N -0.016 120.178 120.200 -0.009 0.000 2.086 130 E HA 0.453 4.801 4.350 -0.003 0.000 0.190 130 E C 1.271 177.864 176.600 -0.011 0.000 0.975 130 E CA 1.426 57.823 56.400 -0.006 0.000 0.813 130 E CB 0.243 29.942 29.700 -0.002 0.000 0.768 130 E HN 1.403 nan 8.360 nan 0.000 0.457 131 A N 0.458 123.268 122.820 -0.016 0.000 2.577 131 A HA 0.495 4.813 4.320 -0.003 0.000 0.297 131 A C -0.524 177.052 177.584 -0.013 0.000 1.060 131 A CA -0.725 51.302 52.037 -0.016 0.000 0.697 131 A CB 1.040 20.034 19.000 -0.010 0.000 1.281 131 A HN -0.073 nan 8.150 nan 0.000 0.402 132 M N 1.390 120.982 119.600 -0.013 0.000 2.228 132 M HA 0.259 4.737 4.480 -0.003 0.000 0.326 132 M C 0.791 177.113 176.300 0.036 0.000 1.122 132 M CA -0.474 54.835 55.300 0.015 0.000 1.161 132 M CB 1.000 33.601 32.600 0.003 0.000 1.437 132 M HN 0.732 nan 8.290 nan 0.000 0.465 133 V N 4.063 124.018 119.914 0.067 0.000 2.788 133 V HA 0.026 4.145 4.120 -0.003 0.000 0.307 133 V C 0.212 176.315 176.094 0.015 0.000 1.069 133 V CA 0.497 62.806 62.300 0.014 0.000 1.173 133 V CB 0.098 31.859 31.823 -0.103 0.000 0.925 133 V HN 0.712 nan 8.190 nan 0.000 0.492 134 K N 5.642 126.026 120.400 -0.027 0.000 2.331 134 K HA 0.656 4.974 4.320 -0.003 0.000 0.238 134 K C -1.135 175.435 176.600 -0.049 0.000 1.058 134 K CA -0.710 55.580 56.287 0.004 0.000 0.871 134 K CB 1.824 34.336 32.500 0.020 0.000 1.292 134 K HN 0.638 nan 8.250 nan 0.000 0.470 135 L N 1.218 122.456 121.223 0.024 0.000 2.362 135 L HA 0.414 4.752 4.340 -0.003 0.000 0.275 135 L C -1.031 175.932 176.870 0.154 0.000 0.998 135 L CA -1.095 53.748 54.840 0.006 0.000 0.820 135 L CB 1.440 43.496 42.059 -0.007 0.000 1.270 135 L HN 0.521 nan 8.230 nan 0.000 0.415 136 Y N 3.262 123.556 120.300 -0.009 0.000 2.331 136 Y HA 0.419 4.967 4.550 -0.003 0.000 0.338 136 Y C -0.308 175.647 175.900 0.091 0.000 0.992 136 Y CA -0.573 57.551 58.100 0.040 0.000 1.121 136 Y CB 1.503 39.936 38.460 -0.045 0.000 1.184 136 Y HN 0.653 nan 8.280 nan 0.000 0.469 137 C N 10.156 129.196 119.300 -0.433 0.000 2.273 137 C HA 0.470 4.928 4.460 -0.003 0.000 0.328 137 C C -1.417 173.071 174.990 -0.836 0.000 1.275 137 C CA -2.260 56.521 59.018 -0.394 0.000 1.704 137 C CB 0.502 28.176 27.740 -0.111 0.000 2.326 137 C HN 0.838 nan 8.230 nan 0.000 0.517 138 P HA -0.003 nan 4.420 nan 0.000 0.245 138 P C 0.994 178.121 177.300 -0.289 0.000 1.206 138 P CA 0.952 63.764 63.100 -0.480 0.000 0.781 138 P CB 0.116 31.498 31.700 -0.530 0.000 0.994 139 K N 0.502 120.789 120.400 -0.189 0.000 2.099 139 K HA -0.035 4.283 4.320 -0.003 0.000 0.203 139 K C 1.842 178.400 176.600 -0.070 0.000 1.047 139 K CA 1.583 57.812 56.287 -0.096 0.000 0.963 139 K CB -0.139 32.336 32.500 -0.041 0.000 0.759 139 K HN 0.200 nan 8.250 nan 0.000 0.451 140 C N -0.201 119.059 119.300 -0.067 0.000 2.799 140 C HA 0.440 4.898 4.460 -0.003 0.000 0.267 140 C C 0.935 175.907 174.990 -0.030 0.000 1.257 140 C CA -0.619 58.394 59.018 -0.009 0.000 1.702 140 C CB -0.745 27.036 27.740 0.067 0.000 1.934 140 C HN 0.591 nan 8.230 nan 0.000 0.594 141 M N 1.486 120.999 119.600 -0.146 0.000 2.393 141 M HA -0.169 4.309 4.480 -0.003 0.000 0.201 141 M C -0.594 175.725 176.300 0.032 0.000 0.403 141 M CA 1.154 56.395 55.300 -0.099 0.000 0.471 141 M CB -1.873 30.772 32.600 0.076 0.000 1.669 141 M HN 0.673 nan 8.290 nan 0.000 0.864 142 D N -0.181 120.192 120.400 -0.046 0.000 2.585 142 D HA 0.825 5.463 4.640 -0.003 0.000 0.254 142 D C -0.877 175.355 176.300 -0.113 0.000 1.067 142 D CA -0.364 53.602 54.000 -0.056 0.000 1.090 142 D CB 2.034 42.745 40.800 -0.148 0.000 1.408 142 D HN 0.067 nan 8.370 nan 0.000 0.554 143 V N -0.775 118.954 119.914 -0.308 0.000 2.735 143 V HA 0.747 4.865 4.120 -0.003 0.000 0.310 143 V C -1.349 174.425 176.094 -0.533 0.000 1.061 143 V CA -0.638 61.534 62.300 -0.212 0.000 0.913 143 V CB 1.263 33.081 31.823 -0.008 0.000 1.005 143 V HN 0.469 nan 8.190 nan 0.000 0.428 144 Y N 0.105 120.419 120.300 0.023 0.000 2.545 144 Y HA 0.678 5.226 4.550 -0.003 0.000 0.348 144 Y C 0.691 176.610 175.900 0.031 0.000 1.002 144 Y CA -0.820 57.292 58.100 0.020 0.000 1.039 144 Y CB 2.340 40.809 38.460 0.016 0.000 1.271 144 Y HN 0.695 nan 8.280 nan 0.000 0.467 145 T N 4.656 119.320 114.554 0.184 0.000 2.832 145 T HA 0.264 4.613 4.350 -0.003 0.000 0.296 145 T C -2.484 172.350 174.700 0.223 0.000 0.968 145 T CA -1.146 61.042 62.100 0.146 0.000 1.107 145 T CB 0.410 69.320 68.868 0.070 0.000 0.916 145 T HN 0.210 nan 8.240 nan 0.000 0.517 146 P HA 0.098 nan 4.420 nan 0.000 0.265 146 P C 0.807 178.316 177.300 0.349 0.000 1.193 146 P CA -0.329 62.965 63.100 0.324 0.000 0.765 146 P CB 0.564 32.516 31.700 0.420 0.000 0.823 147 K N 0.835 121.380 120.400 0.241 0.000 2.283 147 K HA -0.015 4.303 4.320 -0.003 0.000 0.202 147 K C 0.673 177.343 176.600 0.117 0.000 1.048 147 K CA 0.723 57.116 56.287 0.176 0.000 0.948 147 K CB 0.023 32.595 32.500 0.119 0.000 0.742 147 K HN 0.268 nan 8.250 nan 0.000 0.458 148 S N 1.014 116.766 115.700 0.086 0.000 2.462 148 S HA 0.130 4.598 4.470 -0.003 0.000 0.294 148 S C 0.727 175.070 174.600 -0.428 0.000 1.144 148 S CA -0.616 57.527 58.200 -0.096 0.000 1.088 148 S CB 1.534 64.695 63.200 -0.066 0.000 1.009 148 S HN 0.411 nan 8.310 nan 0.000 0.484 149 S N 4.708 120.121 115.700 -0.479 0.000 2.522 149 S HA -0.076 4.392 4.470 -0.003 0.000 0.227 149 S C 1.643 175.974 174.600 -0.448 0.000 0.986 149 S CA 0.287 58.048 58.200 -0.730 0.000 0.929 149 S CB -0.391 62.675 63.200 -0.223 0.000 0.769 149 S HN 0.885 nan 8.310 nan 0.000 0.529 150 R N 0.721 120.956 120.500 -0.443 0.000 2.328 150 R HA 0.012 4.350 4.340 -0.003 0.000 0.207 150 R C 0.743 176.785 176.300 -0.430 0.000 1.056 150 R CA 1.443 57.289 56.100 -0.423 0.000 1.016 150 R CB -0.736 29.248 30.300 -0.528 0.000 0.872 150 R HN 0.602 nan 8.270 nan 0.000 0.471 151 H N -1.170 117.767 119.070 -0.223 0.000 2.672 151 H HA 0.202 4.756 4.556 -0.003 0.000 0.277 151 H C 0.316 175.703 175.328 0.098 0.000 1.074 151 H CA -0.186 55.780 56.048 -0.136 0.000 1.173 151 H CB 0.476 30.118 29.762 -0.199 0.000 1.558 151 H HN 0.443 nan 8.280 nan 0.000 0.539 152 H N -0.891 118.270 119.070 0.152 0.000 2.526 152 H HA 0.059 4.613 4.556 -0.003 0.000 0.274 152 H C 0.420 175.657 175.328 -0.151 0.000 0.999 152 H CA 0.249 56.318 56.048 0.034 0.000 1.157 152 H CB 0.495 30.259 29.762 0.003 0.000 1.407 152 H HN 0.452 nan 8.280 nan 0.000 0.568 153 H N -0.846 118.334 119.070 0.184 0.000 2.649 153 H HA 0.177 4.731 4.556 -0.004 0.000 0.258 153 H C -0.266 175.178 175.328 0.194 0.000 1.165 153 H CA -0.144 55.997 56.048 0.154 0.000 1.006 153 H CB 0.841 30.672 29.762 0.114 0.000 1.743 153 H HN 0.003 nan 8.280 nan 0.000 0.609 154 T N 1.046 115.771 114.554 0.284 0.000 2.743 154 T HA 0.049 4.397 4.350 -0.003 0.000 0.292 154 T C -0.176 174.679 174.700 0.258 0.000 0.972 154 T CA -0.744 61.570 62.100 0.357 0.000 0.967 154 T CB 1.277 70.364 68.868 0.366 0.000 0.926 154 T HN 0.232 nan 8.240 nan 0.000 0.459 155 D N 2.416 122.921 120.400 0.176 0.000 2.417 155 D HA 0.099 4.737 4.640 -0.003 0.000 0.250 155 D C 1.396 177.667 176.300 -0.048 0.000 1.166 155 D CA 0.039 53.967 54.000 -0.120 0.000 0.881 155 D CB 1.273 41.735 40.800 -0.563 0.000 1.164 155 D HN 0.681 nan 8.370 nan 0.000 0.467 156 G N 2.844 111.657 108.800 0.022 0.000 2.559 156 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.216 156 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.216 156 G C 1.276 176.263 174.900 0.145 0.000 1.126 156 G CA 0.663 45.847 45.100 0.140 0.000 0.778 156 G HN 0.582 nan 8.290 nan 0.000 0.543 157 A N -0.072 122.721 122.820 -0.045 0.000 2.209 157 A HA 0.184 4.502 4.320 -0.003 0.000 0.212 157 A C 1.579 179.228 177.584 0.108 0.000 1.158 157 A CA 0.505 52.533 52.037 -0.015 0.000 0.742 157 A CB -0.320 18.628 19.000 -0.087 0.000 0.790 157 A HN 0.370 nan 8.150 nan 0.000 0.472 158 Y N -2.274 118.123 120.300 0.162 0.000 2.466 158 Y HA 0.286 4.834 4.550 -0.004 0.000 0.272 158 Y C 0.963 176.597 175.900 -0.443 0.000 1.169 158 Y CA -0.626 57.451 58.100 -0.038 0.000 1.285 158 Y CB -0.500 37.977 38.460 0.028 0.000 1.078 158 Y HN 0.389 nan 8.280 nan 0.000 0.523 159 F N -1.175 118.886 119.950 0.186 0.000 2.581 159 F HA 0.526 5.052 4.527 -0.003 0.000 0.278 159 F C 1.500 177.336 175.800 0.059 0.000 1.000 159 F CA 0.370 58.410 58.000 0.066 0.000 1.230 159 F CB -0.022 38.959 39.000 -0.032 0.000 1.008 159 F HN -0.089 nan 8.300 nan 0.000 0.695 160 G N 0.465 109.409 108.800 0.239 0.000 2.707 160 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.686 160 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.686 160 G C 0.623 175.614 174.900 0.150 0.000 1.315 160 G CA -0.132 45.064 45.100 0.160 0.000 0.832 160 G HN 0.435 nan 8.290 nan 0.000 0.573 161 T N -2.559 112.063 114.554 0.114 0.000 3.043 161 T HA 0.295 4.643 4.350 -0.003 0.000 0.263 161 T C 2.245 177.031 174.700 0.145 0.000 1.094 161 T CA 1.669 63.830 62.100 0.103 0.000 1.127 161 T CB 0.211 69.121 68.868 0.070 0.000 0.905 161 T HN 1.835 nan 8.240 nan 0.000 0.490 162 G N -0.101 108.788 108.800 0.148 0.000 2.838 162 G HA2 0.140 4.098 3.960 -0.003 0.000 0.210 162 G HA3 0.140 4.098 3.960 -0.003 0.000 0.210 162 G C 0.991 175.961 174.900 0.117 0.000 1.153 162 G CA 0.031 45.230 45.100 0.165 0.000 0.778 162 G HN 0.449 nan 8.290 nan 0.000 0.539 163 F N 2.995 122.919 119.950 -0.043 0.000 2.069 163 F HA 0.023 4.548 4.527 -0.004 0.000 0.298 163 F C -0.288 175.384 175.800 -0.213 0.000 1.113 163 F CA 0.910 58.844 58.000 -0.110 0.000 1.214 163 F CB -0.883 38.065 39.000 -0.087 0.000 0.978 163 F HN 0.049 nan 8.300 nan 0.000 0.474 164 P HA -0.159 nan 4.420 nan 0.000 0.217 164 P C 1.457 178.383 177.300 -0.624 0.000 1.150 164 P CA 1.970 64.521 63.100 -0.914 0.000 0.832 164 P CB -0.344 30.903 31.700 -0.756 0.000 0.787 165 H N -1.985 116.914 119.070 -0.284 0.000 2.423 165 H HA -0.013 4.541 4.556 -0.003 0.000 0.297 165 H C 1.890 177.141 175.328 -0.128 0.000 1.075 165 H CA 1.248 57.217 56.048 -0.133 0.000 1.342 165 H CB -0.599 29.084 29.762 -0.132 0.000 1.395 165 H HN 0.117 nan 8.280 nan 0.000 0.530 166 M N 0.829 120.359 119.600 -0.118 0.000 2.200 166 M HA -0.039 4.439 4.480 -0.003 0.000 0.265 166 M C 2.357 178.528 176.300 -0.214 0.000 1.066 166 M CA 0.942 56.168 55.300 -0.124 0.000 1.127 166 M CB -0.370 32.172 32.600 -0.097 0.000 1.379 166 M HN 0.215 nan 8.290 nan 0.000 0.420 167 L N -1.114 119.833 121.223 -0.460 0.000 2.056 167 L HA -0.149 4.189 4.340 -0.003 0.000 0.207 167 L C 1.803 178.440 176.870 -0.388 0.000 1.078 167 L CA 1.531 56.056 54.840 -0.526 0.000 0.749 167 L CB -0.368 41.099 42.059 -0.987 0.000 0.901 167 L HN 0.243 nan 8.230 nan 0.000 0.433 168 F N -0.955 118.895 119.950 -0.167 0.000 2.407 168 F HA -0.189 4.335 4.527 -0.004 0.000 0.299 168 F C 2.408 178.199 175.800 -0.014 0.000 1.097 168 F CA 0.769 58.740 58.000 -0.050 0.000 1.422 168 F CB -0.173 38.802 39.000 -0.041 0.000 1.067 168 F HN 0.201 nan 8.300 nan 0.000 0.539 169 M N 0.015 119.667 119.600 0.086 0.000 2.156 169 M HA -0.099 4.379 4.480 -0.003 0.000 0.264 169 M C 1.900 178.190 176.300 -0.018 0.000 1.067 169 M CA 1.608 56.933 55.300 0.041 0.000 1.131 169 M CB -0.526 32.082 32.600 0.012 0.000 1.368 169 M HN 0.024 nan 8.290 nan 0.000 0.416 170 V N 0.070 119.931 119.914 -0.090 0.000 2.719 170 V HA -0.131 3.987 4.120 -0.003 0.000 0.252 170 V C 0.748 176.607 176.094 -0.392 0.000 1.065 170 V CA 1.072 63.232 62.300 -0.233 0.000 1.086 170 V CB -0.722 30.922 31.823 -0.299 0.000 0.700 170 V HN 0.417 nan 8.190 nan 0.000 0.467 171 H N -0.298 118.791 119.070 0.031 0.000 2.379 171 H HA 0.244 4.798 4.556 -0.003 0.000 0.229 171 H C -1.870 173.609 175.328 0.252 0.000 1.423 171 H CA -1.516 54.617 56.048 0.141 0.000 1.375 171 H CB 0.892 30.720 29.762 0.109 0.000 1.592 171 H HN 0.302 nan 8.280 nan 0.000 0.507 172 P HA -0.152 nan 4.420 nan 0.000 0.225 172 P C 1.374 178.801 177.300 0.211 0.000 1.148 172 P CA 0.961 64.190 63.100 0.216 0.000 0.779 172 P CB 0.356 32.124 31.700 0.113 0.000 0.780 173 E N -0.860 119.463 120.200 0.206 0.000 2.511 173 E HA -0.154 4.194 4.350 -0.003 0.000 0.196 173 E C 0.666 177.247 176.600 -0.032 0.000 1.066 173 E CA 0.710 57.141 56.400 0.051 0.000 0.871 173 E CB -0.723 28.961 29.700 -0.026 0.000 0.863 173 E HN 0.334 nan 8.360 nan 0.000 0.520 174 Y N 0.889 121.337 120.300 0.247 0.000 2.458 174 Y HA 0.271 4.819 4.550 -0.004 0.000 0.256 174 Y C 0.827 176.912 175.900 0.308 0.000 1.159 174 Y CA -0.442 57.850 58.100 0.321 0.000 1.261 174 Y CB 0.521 39.215 38.460 0.391 0.000 1.119 174 Y HN -0.216 nan 8.280 nan 0.000 0.524 175 R N 2.692 123.346 120.500 0.256 0.000 2.401 175 R HA 0.108 4.446 4.340 -0.003 0.000 0.299 175 R C -2.285 174.016 176.300 0.001 0.000 1.064 175 R CA -1.323 54.761 56.100 -0.027 0.000 1.000 175 R CB 0.036 30.301 30.300 -0.059 0.000 0.973 175 R HN 0.088 nan 8.270 nan 0.000 0.438 176 P HA 0.158 nan 4.420 nan 0.000 0.277 176 P C -0.811 176.479 177.300 -0.018 0.000 1.271 176 P CA -0.432 62.669 63.100 0.002 0.000 0.795 176 P CB 0.895 32.599 31.700 0.007 0.000 1.101 177 K N 0.476 120.874 120.400 -0.003 0.000 2.098 177 K HA 0.348 4.666 4.320 -0.003 0.000 0.257 177 K C 0.340 176.937 176.600 -0.005 0.000 0.999 177 K CA -0.610 55.673 56.287 -0.005 0.000 0.924 177 K CB 0.487 32.988 32.500 0.001 0.000 1.028 177 K HN 0.255 nan 8.250 nan 0.000 0.466 178 R N 1.616 122.113 120.500 -0.006 0.000 2.758 178 R HA 0.013 4.351 4.340 -0.003 0.000 0.263 178 R C -2.264 174.042 176.300 0.010 0.000 1.010 178 R CA -0.841 55.259 56.100 -0.001 0.000 1.114 178 R CB -0.664 29.636 30.300 -0.002 0.000 0.985 178 R HN 0.388 nan 8.270 nan 0.000 0.439 179 P HA -0.045 nan 4.420 nan 0.000 0.262 179 P C -0.127 177.189 177.300 0.026 0.000 1.182 179 P CA 0.403 63.527 63.100 0.040 0.000 0.761 179 P CB 0.818 32.554 31.700 0.059 0.000 0.795 180 A N 4.108 126.950 122.820 0.036 0.000 1.883 180 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 180 A C 0.769 178.356 177.584 0.004 0.000 1.186 180 A CA 1.636 53.687 52.037 0.023 0.000 0.624 180 A CB -0.724 18.296 19.000 0.035 0.000 0.822 180 A HN 0.635 nan 8.150 nan 0.000 0.444 181 N N -1.873 116.835 118.700 0.013 0.000 2.653 181 N HA 0.563 5.302 4.740 -0.003 0.000 0.294 181 N C -0.514 174.835 175.510 -0.269 0.000 1.305 181 N CA -0.471 52.519 53.050 -0.100 0.000 0.827 181 N CB 0.898 39.346 38.487 -0.063 0.000 1.415 181 N HN 0.605 nan 8.380 nan 0.000 0.546 182 Q N -0.791 118.669 119.800 -0.566 0.000 2.693 182 Q HA 0.402 4.740 4.340 -0.003 0.000 0.306 182 Q C -1.462 174.019 176.000 -0.865 0.000 0.969 182 Q CA -0.863 54.529 55.803 -0.686 0.000 0.757 182 Q CB 1.307 29.907 28.738 -0.230 0.000 1.494 182 Q HN 0.515 nan 8.270 nan 0.000 0.459 183 F N 1.277 120.909 119.950 -0.530 0.000 2.495 183 F HA 0.439 4.964 4.527 -0.003 0.000 0.365 183 F C -0.945 174.789 175.800 -0.109 0.000 1.090 183 F CA -0.408 57.484 58.000 -0.180 0.000 1.235 183 F CB 0.985 40.029 39.000 0.073 0.000 1.119 183 F HN 0.267 nan 8.300 nan 0.000 0.562 184 V N 8.192 127.681 119.914 -0.709 0.000 2.340 184 V HA 0.251 4.369 4.120 -0.003 0.000 0.277 184 V C -2.030 173.574 176.094 -0.817 0.000 1.017 184 V CA -1.642 60.294 62.300 -0.607 0.000 0.820 184 V CB 1.020 32.675 31.823 -0.278 0.000 1.028 184 V HN 0.626 nan 8.190 nan 0.000 0.436 185 P HA 0.287 nan 4.420 nan 0.000 0.267 185 P C -0.556 176.637 177.300 -0.179 0.000 1.205 185 P CA 0.009 62.806 63.100 -0.506 0.000 0.765 185 P CB 0.732 32.345 31.700 -0.145 0.000 0.828 186 R N 1.783 122.237 120.500 -0.075 0.000 2.673 186 R HA 0.627 4.965 4.340 -0.003 0.000 0.281 186 R C -1.174 175.134 176.300 0.013 0.000 0.991 186 R CA -1.094 54.999 56.100 -0.013 0.000 0.896 186 R CB 1.854 32.139 30.300 -0.024 0.000 1.201 186 R HN 0.305 nan 8.270 nan 0.000 0.457 187 L N 3.273 124.533 121.223 0.063 0.000 2.376 187 L HA 0.362 4.700 4.340 -0.003 0.000 0.275 187 L C -0.978 176.007 176.870 0.193 0.000 0.987 187 L CA -0.324 54.543 54.840 0.044 0.000 0.828 187 L CB 0.693 42.801 42.059 0.081 0.000 1.249 187 L HN 0.653 nan 8.230 nan 0.000 0.409 188 Y N 5.123 125.474 120.300 0.086 0.000 3.396 188 Y HA -0.095 4.453 4.550 -0.003 0.000 0.214 188 Y C 1.562 177.390 175.900 -0.121 0.000 1.203 188 Y CA 1.598 59.727 58.100 0.049 0.000 1.401 188 Y CB -1.591 36.960 38.460 0.152 0.000 1.409 188 Y HN 0.977 nan 8.280 nan 0.000 0.594 189 G N -2.399 106.376 108.800 -0.042 0.000 2.284 189 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.230 189 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.230 189 G C 0.167 174.917 174.900 -0.250 0.000 1.021 189 G CA -0.115 44.851 45.100 -0.223 0.000 0.619 189 G HN 0.372 nan 8.290 nan 0.000 0.510 190 F N 2.473 122.447 119.950 0.040 0.000 2.412 190 F HA 0.492 5.017 4.527 -0.003 0.000 0.348 190 F C 1.151 176.944 175.800 -0.012 0.000 1.102 190 F CA -0.453 57.556 58.000 0.015 0.000 1.196 190 F CB 0.905 39.921 39.000 0.026 0.000 1.144 190 F HN -0.136 nan 8.300 nan 0.000 0.541 191 K N 5.292 125.789 120.400 0.163 0.000 2.402 191 K HA 0.268 4.586 4.320 -0.003 0.000 0.285 191 K C -0.062 176.580 176.600 0.071 0.000 1.054 191 K CA -0.027 56.300 56.287 0.066 0.000 1.001 191 K CB 0.290 32.807 32.500 0.029 0.000 0.946 191 K HN 0.569 nan 8.250 nan 0.000 0.473 192 I N -1.681 118.910 120.570 0.035 0.000 3.474 192 I HA 0.459 4.627 4.170 -0.003 0.000 0.294 192 I C 0.195 176.340 176.117 0.047 0.000 1.185 192 I CA -0.983 60.312 61.300 -0.008 0.000 1.003 192 I CB 0.864 38.810 38.000 -0.090 0.000 1.327 192 I HN 0.571 nan 8.210 nan 0.000 0.541 193 H N 0.000 119.068 119.070 -0.004 0.000 2.539 193 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 193 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 193 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 193 H HN 0.000 nan 8.280 nan 0.000 0.496