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 2z8o_1_B DATA FIRST_RESID 27 DATA SEQUENCE PSTNKHLKNN FNSLHNQXRK XPVSHFKEAL DVPDYSGXRQ SXXFAXSQGF DATA SEQUENCE QLNNHGYDVF IHARRESPQS QGKFAGDKFH ISVLRDXVPQ AFQALSGLLF DATA SEQUENCE SEDSPVDKWK VTDXEKVVQQ ARVSLGAQFT LYIKPDQENS QYSASFLHKT DATA SEQUENCE RQFIECLESR LSENGVISGQ CPESDVHPEN WKYLSYRNEL RXXXXXGEXQ DATA SEQUENCE RQALREEPFY RLXTE 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.312 177.300 0.020 0.000 1.155 27 P CA 0.000 63.115 63.100 0.025 0.000 0.800 27 P CB 0.000 31.708 31.700 0.014 0.000 0.726 28 S N -0.911 114.811 115.700 0.035 0.000 2.645 28 S HA 0.365 4.835 4.470 0.000 0.000 0.268 28 S C 0.717 175.348 174.600 0.053 0.000 1.110 28 S CA -0.008 58.206 58.200 0.023 0.000 0.823 28 S CB 0.985 64.194 63.200 0.015 0.000 1.091 28 S HN 0.063 nan 8.310 nan 0.000 0.466 29 T N 1.520 116.083 114.554 0.017 0.000 2.720 29 T HA -0.093 4.258 4.350 0.000 0.000 0.268 29 T C 1.618 176.417 174.700 0.166 0.000 1.037 29 T CA 1.883 64.004 62.100 0.035 0.000 1.144 29 T CB -0.823 67.998 68.868 -0.080 0.000 0.864 29 T HN 0.685 nan 8.240 nan 0.000 0.444 30 N N 0.420 119.194 118.700 0.124 0.000 2.216 30 N HA -0.085 4.655 4.740 0.000 0.000 0.183 30 N C 2.053 177.634 175.510 0.120 0.000 1.017 30 N CA 0.813 53.947 53.050 0.140 0.000 0.861 30 N CB -0.023 38.514 38.487 0.084 0.000 0.986 30 N HN 0.315 nan 8.380 nan 0.000 0.428 31 K N 0.283 120.741 120.400 0.096 0.000 2.097 31 K HA -0.207 4.113 4.320 0.000 0.000 0.206 31 K C 2.230 178.889 176.600 0.098 0.000 1.049 31 K CA 1.100 57.431 56.287 0.074 0.000 0.933 31 K CB -0.264 32.273 32.500 0.060 0.000 0.717 31 K HN 0.304 nan 8.250 nan 0.000 0.442 32 H N 0.901 120.016 119.070 0.075 0.000 2.357 32 H HA -0.081 4.475 4.556 0.000 0.000 0.301 32 H C 2.021 177.434 175.328 0.142 0.000 1.082 32 H CA 1.465 57.571 56.048 0.096 0.000 1.342 32 H CB -0.005 29.812 29.762 0.093 0.000 1.389 32 H HN 0.178 nan 8.280 nan 0.000 0.511 33 L N 0.728 122.091 121.223 0.233 0.000 1.994 33 L HA -0.186 4.154 4.340 0.000 0.000 0.208 33 L C 2.936 179.880 176.870 0.123 0.000 1.071 33 L CA 1.662 56.646 54.840 0.240 0.000 0.745 33 L CB -0.453 41.806 42.059 0.333 0.000 0.892 33 L HN 0.218 nan 8.230 nan 0.000 0.431 34 K N 0.068 120.493 120.400 0.042 0.000 2.147 34 K HA -0.169 4.151 4.320 0.000 0.000 0.205 34 K C 1.591 178.186 176.600 -0.008 0.000 1.049 34 K CA 1.349 57.601 56.287 -0.058 0.000 0.936 34 K CB 0.033 32.487 32.500 -0.077 0.000 0.722 34 K HN 0.352 nan 8.250 nan 0.000 0.446 35 N N 0.618 119.306 118.700 -0.019 0.000 2.412 35 N HA -0.010 4.730 4.740 0.000 0.000 0.184 35 N C 0.142 175.633 175.510 -0.031 0.000 1.101 35 N CA 0.477 53.513 53.050 -0.022 0.000 0.881 35 N CB 0.344 38.810 38.487 -0.035 0.000 0.969 35 N HN 0.287 nan 8.380 nan 0.000 0.459 36 N N -0.200 118.469 118.700 -0.050 0.000 2.241 36 N HA 0.026 4.766 4.740 0.000 0.000 0.238 36 N C 0.673 176.247 175.510 0.106 0.000 1.244 36 N CA -0.258 52.770 53.050 -0.036 0.000 0.880 36 N CB 0.332 38.689 38.487 -0.217 0.000 1.179 36 N HN -0.005 nan 8.380 nan 0.000 0.513 37 F N 3.297 123.231 119.950 -0.027 0.000 2.024 37 F HA -0.283 4.244 4.527 0.000 0.000 0.296 37 F C 1.701 177.518 175.800 0.027 0.000 1.137 37 F CA 2.022 60.025 58.000 0.005 0.000 1.200 37 F CB -0.601 38.394 39.000 -0.008 0.000 0.954 37 F HN 0.033 nan 8.300 nan 0.000 0.497 38 N N -0.829 117.865 118.700 -0.010 0.000 2.166 38 N HA -0.164 4.576 4.740 0.000 0.000 0.186 38 N C 2.069 177.566 175.510 -0.021 0.000 1.019 38 N CA 1.239 54.224 53.050 -0.109 0.000 0.856 38 N CB -0.443 38.024 38.487 -0.034 0.000 0.993 38 N HN 0.281 nan 8.380 nan 0.000 0.426 39 S N 0.402 116.112 115.700 0.017 0.000 2.356 39 S HA -0.006 4.464 4.470 0.000 0.000 0.223 39 S C 1.741 176.358 174.600 0.029 0.000 1.032 39 S CA 0.893 59.108 58.200 0.024 0.000 1.005 39 S CB -0.279 62.942 63.200 0.035 0.000 0.867 39 S HN 0.208 nan 8.310 nan 0.000 0.449 40 L N 0.274 121.529 121.223 0.053 0.000 2.056 40 L HA -0.084 4.256 4.340 0.000 0.000 0.207 40 L C 2.563 179.442 176.870 0.015 0.000 1.078 40 L CA 1.847 56.729 54.840 0.070 0.000 0.749 40 L CB -0.786 41.353 42.059 0.133 0.000 0.901 40 L HN 0.454 nan 8.230 nan 0.000 0.433 41 H N 0.607 119.603 119.070 -0.122 0.000 2.319 41 H HA -0.161 4.395 4.556 0.000 0.000 0.299 41 H C 2.122 177.379 175.328 -0.119 0.000 1.092 41 H CA 2.089 58.036 56.048 -0.169 0.000 1.302 41 H CB 0.086 29.665 29.762 -0.306 0.000 1.373 41 H HN 0.224 nan 8.280 nan 0.000 0.497 42 N N 0.567 119.209 118.700 -0.097 0.000 2.188 42 N HA -0.087 4.654 4.740 0.000 0.000 0.184 42 N C 0.632 176.064 175.510 -0.130 0.000 1.018 42 N CA 0.632 53.612 53.050 -0.116 0.000 0.858 42 N CB -0.167 38.301 38.487 -0.032 0.000 0.989 42 N HN 0.563 nan 8.380 nan 0.000 0.426 49 V N 0.173 120.139 119.914 0.087 0.000 2.617 49 V HA 0.454 4.574 4.120 0.000 0.000 0.304 49 V C 0.603 176.729 176.094 0.052 0.000 1.040 49 V CA 0.377 62.736 62.300 0.099 0.000 1.149 49 V CB -0.178 31.667 31.823 0.036 0.000 0.914 49 V HN 0.728 nan 8.190 nan 0.000 0.487 50 S N 4.606 120.282 115.700 -0.039 0.000 2.601 50 S HA 0.388 4.858 4.470 0.000 0.000 0.271 50 S C -0.244 174.104 174.600 -0.420 0.000 1.305 50 S CA -0.606 57.451 58.200 -0.239 0.000 1.022 50 S CB 0.964 63.914 63.200 -0.417 0.000 0.940 50 S HN 1.059 nan 8.310 nan 0.000 0.525 51 H N 0.695 119.451 119.070 -0.523 0.000 2.524 51 H HA 0.509 5.066 4.556 0.000 0.000 0.353 51 H C -1.779 173.194 175.328 -0.592 0.000 1.136 51 H CA -1.002 54.789 56.048 -0.428 0.000 1.193 51 H CB 1.069 30.727 29.762 -0.174 0.000 1.558 51 H HN 0.667 nan 8.280 nan 0.000 0.515 52 F N 2.869 122.832 119.950 0.022 0.000 2.449 52 F HA 0.244 4.771 4.527 0.000 0.000 0.342 52 F C 0.617 176.534 175.800 0.195 0.000 1.127 52 F CA -0.886 57.182 58.000 0.114 0.000 0.975 52 F CB 1.416 40.458 39.000 0.070 0.000 1.146 52 F HN 0.261 nan 8.300 nan 0.000 0.444 53 K N 4.096 124.703 120.400 0.346 0.000 2.220 53 K HA 0.142 4.462 4.320 0.000 0.000 0.283 53 K C -0.154 176.576 176.600 0.216 0.000 1.098 53 K CA -0.132 56.306 56.287 0.251 0.000 0.928 53 K CB 0.226 32.828 32.500 0.169 0.000 1.214 53 K HN 0.672 nan 8.250 nan 0.000 0.442 54 E N 1.845 122.154 120.200 0.182 0.000 2.413 54 E HA 0.045 4.395 4.350 0.000 0.000 0.263 54 E C -0.442 176.226 176.600 0.113 0.000 1.015 54 E CA -0.278 56.198 56.400 0.126 0.000 0.916 54 E CB 0.939 30.676 29.700 0.062 0.000 0.947 54 E HN 0.627 nan 8.360 nan 0.000 0.440 55 A N 3.312 126.204 122.820 0.120 0.000 2.303 55 A HA 0.333 4.653 4.320 0.000 0.000 0.317 55 A C 0.466 178.082 177.584 0.054 0.000 1.149 55 A CA -0.464 51.637 52.037 0.107 0.000 0.822 55 A CB 0.550 19.646 19.000 0.160 0.000 1.131 55 A HN 0.736 nan 8.150 nan 0.000 0.493 56 L N 0.124 121.367 121.223 0.034 0.000 2.388 56 L HA 0.113 4.453 4.340 0.000 0.000 0.209 56 L C 0.509 177.369 176.870 -0.017 0.000 1.061 56 L CA 0.356 55.200 54.840 0.007 0.000 0.834 56 L CB 0.089 42.156 42.059 0.012 0.000 1.029 56 L HN 0.765 nan 8.230 nan 0.000 0.473 57 D N 1.463 121.855 120.400 -0.014 0.000 2.671 57 D HA 0.195 4.835 4.640 0.000 0.000 0.228 57 D C -0.310 175.930 176.300 -0.101 0.000 1.102 57 D CA 0.142 54.120 54.000 -0.036 0.000 1.044 57 D CB -0.003 40.791 40.800 -0.010 0.000 1.113 57 D HN -0.011 nan 8.370 nan 0.000 0.480 58 V N -0.014 119.809 119.914 -0.153 0.000 3.074 58 V HA 0.798 4.918 4.120 0.000 0.000 0.314 58 V C -2.499 173.490 176.094 -0.175 0.000 1.117 58 V CA -1.718 60.381 62.300 -0.334 0.000 1.014 58 V CB 1.674 33.169 31.823 -0.547 0.000 1.057 58 V HN 0.068 nan 8.190 nan 0.000 0.438 59 P HA 0.444 nan 4.420 nan 0.000 0.281 59 P C -1.362 176.063 177.300 0.209 0.000 1.264 59 P CA -0.090 63.019 63.100 0.015 0.000 0.824 59 P CB 1.079 32.782 31.700 0.005 0.000 1.092 60 D N -0.438 120.083 120.400 0.202 0.000 2.466 60 D HA -0.003 4.637 4.640 0.000 0.000 0.262 60 D C 1.204 177.677 176.300 0.289 0.000 1.177 60 D CA -0.615 53.596 54.000 0.353 0.000 1.035 60 D CB -0.180 40.745 40.800 0.208 0.000 1.105 60 D HN 0.298 nan 8.370 nan 0.000 0.551 61 Y N 0.642 121.026 120.300 0.140 0.000 2.114 61 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 61 Y C 2.473 178.259 175.900 -0.191 0.000 1.165 61 Y CA 2.334 60.265 58.100 -0.281 0.000 1.148 61 Y CB -0.601 37.789 38.460 -0.116 0.000 0.972 61 Y HN 0.336 nan 8.280 nan 0.000 0.504 62 S N -0.054 115.583 115.700 -0.106 0.000 2.370 62 S HA -0.083 4.388 4.470 0.000 0.000 0.226 62 S C 1.378 175.864 174.600 -0.189 0.000 1.033 62 S CA 0.673 58.769 58.200 -0.174 0.000 1.011 62 S CB -1.188 61.984 63.200 -0.047 0.000 0.852 62 S HN 0.651 nan 8.310 nan 0.000 0.457 66 Q N 1.688 121.390 119.800 -0.163 0.000 3.207 66 Q HA 0.341 4.681 4.340 0.000 0.000 0.335 66 Q C -0.768 175.181 176.000 -0.086 0.000 1.374 66 Q CA 0.161 55.899 55.803 -0.108 0.000 1.023 66 Q CB 1.161 29.842 28.738 -0.095 0.000 1.576 66 Q HN 0.072 nan 8.270 nan 0.000 0.515 74 Q N 1.799 121.740 119.800 0.235 0.000 2.437 74 Q HA -0.241 4.099 4.340 0.000 0.000 0.274 74 Q C 1.243 177.499 176.000 0.426 0.000 1.165 74 Q CA 2.253 58.259 55.803 0.337 0.000 0.925 74 Q CB -2.098 26.893 28.738 0.423 0.000 1.327 74 Q HN 2.330 nan 8.270 nan 0.000 0.505 75 G N -1.756 107.215 108.800 0.285 0.000 2.225 75 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 75 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 75 G C -0.126 174.822 174.900 0.081 0.000 0.988 75 G CA 0.178 45.362 45.100 0.141 0.000 0.625 75 G HN 0.286 nan 8.290 nan 0.000 0.527 76 F N 2.230 122.331 119.950 0.251 0.000 2.411 76 F HA 0.529 5.056 4.527 0.000 0.000 0.350 76 F C 1.019 176.932 175.800 0.189 0.000 1.114 76 F CA -0.418 57.712 58.000 0.217 0.000 1.135 76 F CB 1.159 40.323 39.000 0.273 0.000 1.120 76 F HN 0.084 nan 8.300 nan 0.000 0.495 77 Q N 4.354 124.313 119.800 0.265 0.000 2.288 77 Q HA 0.456 4.796 4.340 0.000 0.000 0.258 77 Q C -0.960 175.173 176.000 0.221 0.000 0.957 77 Q CA -0.240 55.714 55.803 0.252 0.000 0.919 77 Q CB 1.130 29.983 28.738 0.193 0.000 1.185 77 Q HN 0.554 nan 8.270 nan 0.000 0.408 78 L N 3.664 125.018 121.223 0.218 0.000 2.322 78 L HA 0.533 4.873 4.340 0.000 0.000 0.281 78 L C -0.323 176.651 176.870 0.173 0.000 1.014 78 L CA -0.918 54.011 54.840 0.149 0.000 0.815 78 L CB 0.942 43.069 42.059 0.115 0.000 1.247 78 L HN 0.676 nan 8.230 nan 0.000 0.421 79 N N 1.708 120.505 118.700 0.162 0.000 2.235 79 N HA 0.355 5.095 4.740 0.000 0.000 0.293 79 N C -1.657 173.948 175.510 0.158 0.000 1.083 79 N CA -0.690 52.475 53.050 0.192 0.000 0.801 79 N CB 2.460 41.084 38.487 0.228 0.000 1.559 79 N HN 0.438 nan 8.380 nan 0.000 0.472 80 N N 0.988 119.758 118.700 0.116 0.000 2.558 80 N HA 0.157 4.897 4.740 0.000 0.000 0.285 80 N C -1.220 174.328 175.510 0.063 0.000 1.112 80 N CA -0.291 52.767 53.050 0.012 0.000 0.857 80 N CB 0.789 39.247 38.487 -0.047 0.000 1.376 80 N HN 0.682 nan 8.380 nan 0.000 0.526 81 H N 0.156 119.309 119.070 0.138 0.000 2.630 81 H HA 0.523 5.079 4.556 0.000 0.000 0.343 81 H C 0.598 175.975 175.328 0.082 0.000 1.232 81 H CA -0.683 55.449 56.048 0.140 0.000 1.294 81 H CB 1.020 30.917 29.762 0.225 0.000 1.746 81 H HN 0.434 nan 8.280 nan 0.000 0.593 82 G N -0.400 108.511 108.800 0.185 0.000 2.623 82 G HA2 -0.139 3.821 3.960 0.000 0.000 0.214 82 G HA3 -0.139 3.821 3.960 0.000 0.000 0.214 82 G C 0.299 175.131 174.900 -0.113 0.000 1.138 82 G CA -0.124 44.923 45.100 -0.088 0.000 0.794 82 G HN 0.585 nan 8.290 nan 0.000 0.535 83 Y N 0.575 121.097 120.300 0.370 0.000 2.578 83 Y HA 0.229 4.779 4.550 0.000 0.000 0.297 83 Y C 0.806 176.873 175.900 0.279 0.000 1.176 83 Y CA -0.313 57.957 58.100 0.284 0.000 1.315 83 Y CB 0.095 38.676 38.460 0.201 0.000 1.031 83 Y HN 0.039 nan 8.280 nan 0.000 0.524 84 D N -1.962 118.591 120.400 0.256 0.000 2.553 84 D HA 0.336 4.976 4.640 0.000 0.000 0.249 84 D C -0.039 176.197 176.300 -0.107 0.000 1.062 84 D CA -0.413 53.649 54.000 0.103 0.000 1.085 84 D CB 2.480 43.272 40.800 -0.014 0.000 1.350 84 D HN -0.199 nan 8.370 nan 0.000 0.575 85 V N 0.627 120.370 119.914 -0.284 0.000 3.330 85 V HA 0.316 4.436 4.120 0.000 0.000 0.309 85 V C -0.898 174.761 176.094 -0.725 0.000 1.481 85 V CA -0.039 61.950 62.300 -0.517 0.000 1.068 85 V CB -0.216 31.238 31.823 -0.616 0.000 0.935 85 V HN 0.273 nan 8.190 nan 0.000 0.453 86 F N -0.355 119.470 119.950 -0.209 0.000 2.618 86 F HA 0.640 5.167 4.527 0.000 0.000 0.332 86 F C -0.081 175.440 175.800 -0.466 0.000 1.061 86 F CA -1.101 56.699 58.000 -0.333 0.000 0.974 86 F CB 1.566 40.307 39.000 -0.431 0.000 1.310 86 F HN -0.278 nan 8.300 nan 0.000 0.491 87 I N 1.866 122.310 120.570 -0.210 0.000 2.389 87 I HA 0.280 4.450 4.170 0.000 0.000 0.288 87 I C -0.607 175.323 176.117 -0.311 0.000 0.999 87 I CA -0.638 60.524 61.300 -0.230 0.000 1.129 87 I CB 1.039 38.943 38.000 -0.159 0.000 1.288 87 I HN 0.472 nan 8.210 nan 0.000 0.444 88 H N 4.770 123.813 119.070 -0.046 0.000 2.481 88 H HA 0.698 5.254 4.556 0.000 0.000 0.339 88 H C -0.411 174.772 175.328 -0.242 0.000 1.131 88 H CA -0.715 55.264 56.048 -0.115 0.000 1.301 88 H CB 2.051 31.794 29.762 -0.032 0.000 1.476 88 H HN 0.650 nan 8.280 nan 0.000 0.529 89 A N 3.084 125.701 122.820 -0.339 0.000 2.375 89 A HA 0.531 4.851 4.320 0.000 0.000 0.295 89 A C -0.332 177.148 177.584 -0.172 0.000 1.066 89 A CA -0.692 51.054 52.037 -0.484 0.000 0.722 89 A CB 1.363 19.400 19.000 -1.605 0.000 1.206 89 A HN 0.770 nan 8.150 nan 0.000 0.435 90 R N 2.313 122.872 120.500 0.099 0.000 2.535 90 R HA 0.530 4.870 4.340 0.000 0.000 0.274 90 R C -1.071 175.226 176.300 -0.005 0.000 1.090 90 R CA -0.543 55.611 56.100 0.090 0.000 0.930 90 R CB 1.430 31.733 30.300 0.004 0.000 1.223 90 R HN 0.978 nan 8.270 nan 0.000 0.441 91 R N 2.443 122.809 120.500 -0.223 0.000 2.637 91 R HA 0.396 4.736 4.340 0.000 0.000 0.291 91 R C -0.974 175.216 176.300 -0.182 0.000 0.963 91 R CA -0.964 54.938 56.100 -0.329 0.000 0.901 91 R CB 1.686 31.516 30.300 -0.783 0.000 1.160 91 R HN 0.354 nan 8.270 nan 0.000 0.457 92 E N 2.343 122.473 120.200 -0.116 0.000 2.070 92 E HA 0.074 4.424 4.350 0.000 0.000 0.282 92 E C -0.653 175.903 176.600 -0.074 0.000 1.104 92 E CA 0.017 56.371 56.400 -0.077 0.000 0.876 92 E CB 1.349 31.018 29.700 -0.051 0.000 1.055 92 E HN 0.667 nan 8.360 nan 0.000 0.401 93 S N 2.831 118.494 115.700 -0.063 0.000 2.566 93 S HA 0.374 4.845 4.470 0.000 0.000 0.324 93 S C -1.560 173.024 174.600 -0.025 0.000 1.081 93 S CA -1.293 56.882 58.200 -0.041 0.000 1.105 93 S CB 1.831 65.012 63.200 -0.031 0.000 0.981 93 S HN 0.188 nan 8.310 nan 0.000 0.464 94 P HA -0.151 nan 4.420 nan 0.000 0.239 94 P C 1.169 178.460 177.300 -0.015 0.000 1.184 94 P CA 0.585 63.674 63.100 -0.018 0.000 0.760 94 P CB 0.166 31.859 31.700 -0.013 0.000 0.884 95 Q N 0.168 119.964 119.800 -0.006 0.000 1.922 95 Q HA -0.013 4.328 4.340 0.000 0.000 0.201 95 Q C 0.783 176.764 176.000 -0.031 0.000 0.979 95 Q CA 0.765 56.568 55.803 0.001 0.000 0.841 95 Q CB -1.206 27.554 28.738 0.036 0.000 0.903 95 Q HN -0.057 nan 8.270 nan 0.000 0.431 96 S N 1.934 117.611 115.700 -0.038 0.000 2.519 96 S HA 0.012 4.482 4.470 0.000 0.000 0.310 96 S C 0.250 174.802 174.600 -0.079 0.000 1.201 96 S CA -0.032 58.108 58.200 -0.099 0.000 1.179 96 S CB 0.429 63.590 63.200 -0.066 0.000 1.104 96 S HN 0.339 nan 8.310 nan 0.000 0.527 97 Q N 1.925 121.668 119.800 -0.094 0.000 2.319 97 Q HA 0.172 4.512 4.340 0.000 0.000 0.209 97 Q C 1.309 177.258 176.000 -0.085 0.000 0.884 97 Q CA -0.208 55.551 55.803 -0.073 0.000 0.938 97 Q CB 0.400 29.101 28.738 -0.062 0.000 1.098 97 Q HN 0.708 nan 8.270 nan 0.000 0.517 98 G N 1.211 109.939 108.800 -0.121 0.000 2.651 98 G HA2 0.199 4.159 3.960 0.000 0.000 0.260 98 G HA3 0.199 4.159 3.960 0.000 0.000 0.260 98 G C -0.493 174.356 174.900 -0.085 0.000 1.216 98 G CA -0.477 44.544 45.100 -0.132 0.000 0.913 98 G HN -0.017 nan 8.290 nan 0.000 0.535 99 K N -0.630 119.724 120.400 -0.077 0.000 2.123 99 K HA 0.265 4.585 4.320 0.000 0.000 0.259 99 K C -0.700 175.922 176.600 0.036 0.000 0.960 99 K CA -0.649 55.630 56.287 -0.013 0.000 0.872 99 K CB 1.763 34.251 32.500 -0.019 0.000 1.079 99 K HN 0.302 nan 8.250 nan 0.000 0.440 100 F N 1.845 121.752 119.950 -0.072 0.000 2.612 100 F HA -0.029 4.498 4.527 0.000 0.000 0.389 100 F C 0.719 176.491 175.800 -0.046 0.000 1.055 100 F CA -0.071 57.901 58.000 -0.046 0.000 1.232 100 F CB 0.371 39.352 39.000 -0.031 0.000 1.044 100 F HN 0.659 nan 8.300 nan 0.000 0.560 101 A N 4.197 126.735 122.820 -0.470 0.000 2.430 101 A HA 0.472 4.792 4.320 0.000 0.000 0.243 101 A C 1.522 178.695 177.584 -0.686 0.000 1.254 101 A CA 0.412 52.184 52.037 -0.441 0.000 0.914 101 A CB -0.809 18.062 19.000 -0.216 0.000 0.998 101 A HN 1.755 nan 8.150 nan 0.000 0.515 102 G N -0.288 107.562 108.800 -1.582 0.000 2.175 102 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 102 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 102 G C -0.355 174.226 174.900 -0.531 0.000 0.982 102 G CA 0.105 44.508 45.100 -1.162 0.000 0.641 102 G HN 0.479 nan 8.290 nan 0.000 0.527 103 D N 1.329 121.481 120.400 -0.412 0.000 2.351 103 D HA 0.492 5.132 4.640 0.000 0.000 0.251 103 D C 0.628 176.885 176.300 -0.070 0.000 1.137 103 D CA 0.824 54.653 54.000 -0.285 0.000 0.879 103 D CB 1.313 41.692 40.800 -0.703 0.000 1.181 103 D HN 0.738 nan 8.370 nan 0.000 0.448 104 K N 0.967 121.200 120.400 -0.277 0.000 2.579 104 K HA 0.489 4.809 4.320 0.000 0.000 0.284 104 K C -1.824 174.463 176.600 -0.522 0.000 0.990 104 K CA -0.736 55.398 56.287 -0.254 0.000 0.880 104 K CB 1.210 33.604 32.500 -0.176 0.000 1.488 104 K HN 0.205 nan 8.250 nan 0.000 0.425 105 F N 0.017 119.919 119.950 -0.080 0.000 2.593 105 F HA 0.480 5.007 4.527 0.000 0.000 0.320 105 F C -0.126 175.572 175.800 -0.169 0.000 1.060 105 F CA -0.706 57.255 58.000 -0.065 0.000 0.940 105 F CB 2.340 41.361 39.000 0.036 0.000 1.268 105 F HN 0.560 nan 8.300 nan 0.000 0.475 106 H N 0.962 120.203 119.070 0.286 0.000 2.747 106 H HA 0.678 5.234 4.556 0.000 0.000 0.371 106 H C -1.124 174.298 175.328 0.157 0.000 1.161 106 H CA -0.960 55.202 56.048 0.189 0.000 1.167 106 H CB 2.566 32.428 29.762 0.167 0.000 1.732 106 H HN 0.332 nan 8.280 nan 0.000 0.544 107 I N 1.747 122.502 120.570 0.309 0.000 2.447 107 I HA 0.225 4.395 4.170 0.000 0.000 0.287 107 I C -0.654 175.613 176.117 0.249 0.000 1.023 107 I CA -0.397 60.996 61.300 0.155 0.000 1.083 107 I CB 1.797 39.734 38.000 -0.106 0.000 1.245 107 I HN 0.447 nan 8.210 nan 0.000 0.434 108 S N 5.947 121.769 115.700 0.203 0.000 2.566 108 S HA 0.595 5.065 4.470 0.000 0.000 0.324 108 S C -0.251 174.470 174.600 0.202 0.000 1.081 108 S CA -0.679 57.630 58.200 0.183 0.000 1.105 108 S CB 1.520 64.794 63.200 0.123 0.000 0.981 108 S HN 0.459 nan 8.310 nan 0.000 0.464 109 V N 1.536 121.568 119.914 0.197 0.000 2.960 109 V HA 0.622 4.742 4.120 0.000 0.000 0.315 109 V C 0.035 176.196 176.094 0.112 0.000 1.087 109 V CA -1.389 61.022 62.300 0.185 0.000 0.982 109 V CB 1.435 33.357 31.823 0.164 0.000 1.039 109 V HN 0.703 nan 8.190 nan 0.000 0.437 110 L N 3.036 124.312 121.223 0.088 0.000 2.601 110 L HA 0.121 4.461 4.340 0.000 0.000 0.277 110 L C 1.910 178.802 176.870 0.037 0.000 1.219 110 L CA 0.828 55.699 54.840 0.051 0.000 0.915 110 L CB 0.110 42.193 42.059 0.041 0.000 1.160 110 L HN 1.091 nan 8.230 nan 0.000 0.494 111 R N 2.919 123.434 120.500 0.024 0.000 2.178 111 R HA -0.179 4.161 4.340 0.000 0.000 0.257 111 R C 0.383 176.678 176.300 -0.009 0.000 1.163 111 R CA 1.726 57.830 56.100 0.006 0.000 0.981 111 R CB 0.111 30.411 30.300 0.001 0.000 0.878 111 R HN 0.755 nan 8.270 nan 0.000 0.454 115 P HA -0.175 nan 4.420 nan 0.000 0.216 115 P C 1.161 178.475 177.300 0.023 0.000 1.150 115 P CA 1.679 64.602 63.100 -0.295 0.000 0.837 115 P CB 0.207 31.853 31.700 -0.091 0.000 0.786 116 Q N 0.038 119.839 119.800 0.003 0.000 2.083 116 Q HA 0.019 4.360 4.340 0.000 0.000 0.198 116 Q C 2.494 178.493 176.000 -0.001 0.000 0.969 116 Q CA 1.824 57.636 55.803 0.015 0.000 0.838 116 Q CB -1.233 27.499 28.738 -0.009 0.000 0.900 116 Q HN 0.197 nan 8.270 nan 0.000 0.436 117 A N -0.030 122.792 122.820 0.002 0.000 1.933 117 A HA -0.173 4.147 4.320 0.000 0.000 0.218 117 A C 1.926 179.509 177.584 -0.001 0.000 1.175 117 A CA 1.207 53.211 52.037 -0.055 0.000 0.628 117 A CB -0.783 18.215 19.000 -0.003 0.000 0.814 117 A HN 0.453 nan 8.150 nan 0.000 0.444 118 F N 0.609 120.631 119.950 0.120 0.000 2.113 118 F HA -0.188 4.339 4.527 0.000 0.000 0.297 118 F C 2.478 178.345 175.800 0.112 0.000 1.103 118 F CA 2.224 60.371 58.000 0.246 0.000 1.248 118 F CB -0.423 38.730 39.000 0.255 0.000 0.999 118 F HN 0.398 nan 8.300 nan 0.000 0.475 119 Q N 0.438 120.298 119.800 0.100 0.000 2.084 119 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 119 Q C 2.245 178.152 176.000 -0.154 0.000 0.978 119 Q CA 1.797 57.598 55.803 -0.004 0.000 0.844 119 Q CB -0.448 28.350 28.738 0.101 0.000 0.898 119 Q HN 0.480 nan 8.270 nan 0.000 0.426 120 A N 0.638 123.362 122.820 -0.161 0.000 1.933 120 A HA -0.118 4.202 4.320 0.000 0.000 0.218 120 A C 1.940 179.340 177.584 -0.308 0.000 1.175 120 A CA 1.350 53.260 52.037 -0.212 0.000 0.628 120 A CB -0.502 18.365 19.000 -0.222 0.000 0.814 120 A HN 0.482 nan 8.150 nan 0.000 0.444 121 L N 0.312 121.286 121.223 -0.414 0.000 2.529 121 L HA -0.037 4.303 4.340 0.000 0.000 0.223 121 L C 2.691 179.257 176.870 -0.506 0.000 1.113 121 L CA 0.833 55.357 54.840 -0.527 0.000 0.861 121 L CB -0.401 41.238 42.059 -0.700 0.000 1.012 121 L HN 0.546 nan 8.230 nan 0.000 0.461 122 S N 0.676 116.075 115.700 -0.501 0.000 2.387 122 S HA -0.197 4.273 4.470 0.000 0.000 0.230 122 S C 2.102 176.680 174.600 -0.037 0.000 1.035 122 S CA 1.380 59.386 58.200 -0.323 0.000 1.014 122 S CB -1.145 61.847 63.200 -0.346 0.000 0.836 122 S HN 0.445 nan 8.310 nan 0.000 0.466 123 G N 1.628 110.367 108.800 -0.101 0.000 2.418 123 G HA2 -0.029 3.931 3.960 0.000 0.000 0.217 123 G HA3 -0.029 3.931 3.960 0.000 0.000 0.217 123 G C 1.468 176.364 174.900 -0.007 0.000 1.158 123 G CA 0.968 46.056 45.100 -0.021 0.000 0.771 123 G HN 0.513 nan 8.290 nan 0.000 0.545 124 L N -0.129 121.012 121.223 -0.136 0.000 2.049 124 L HA 0.117 4.457 4.340 0.000 0.000 0.203 124 L C 2.839 179.672 176.870 -0.062 0.000 1.074 124 L CA 0.391 55.160 54.840 -0.118 0.000 0.749 124 L CB -0.410 41.400 42.059 -0.415 0.000 0.907 124 L HN 0.137 nan 8.230 nan 0.000 0.439 125 L N -1.196 119.817 121.223 -0.351 0.000 2.263 125 L HA -0.224 4.116 4.340 0.000 0.000 0.216 125 L C 1.840 178.286 176.870 -0.708 0.000 1.111 125 L CA 1.405 55.820 54.840 -0.709 0.000 0.773 125 L CB -0.390 40.799 42.059 -1.450 0.000 0.906 125 L HN 0.229 nan 8.230 nan 0.000 0.439 126 F N -1.279 118.541 119.950 -0.216 0.000 2.678 126 F HA 0.134 4.661 4.527 0.000 0.000 0.305 126 F C 1.647 177.557 175.800 0.184 0.000 1.090 126 F CA -0.337 57.589 58.000 -0.125 0.000 1.272 126 F CB 0.219 39.226 39.000 0.012 0.000 1.060 126 F HN -0.153 nan 8.300 nan 0.000 0.576 127 S N 1.082 116.947 115.700 0.274 0.000 2.558 127 S HA -0.064 4.406 4.470 0.000 0.000 0.288 127 S C 1.313 176.110 174.600 0.329 0.000 1.318 127 S CA -0.302 58.067 58.200 0.281 0.000 1.056 127 S CB 0.589 63.929 63.200 0.234 0.000 0.853 127 S HN 0.516 nan 8.310 nan 0.000 0.505 128 E N 2.665 123.033 120.200 0.280 0.000 2.338 128 E HA -0.088 4.262 4.350 0.000 0.000 0.197 128 E C 0.521 177.242 176.600 0.202 0.000 1.007 128 E CA 0.882 57.421 56.400 0.232 0.000 0.849 128 E CB 0.004 29.809 29.700 0.175 0.000 0.774 128 E HN 0.624 nan 8.360 nan 0.000 0.506 129 D N 0.668 121.210 120.400 0.236 0.000 2.360 129 D HA 0.008 4.648 4.640 0.000 0.000 0.210 129 D C 0.441 176.896 176.300 0.258 0.000 1.047 129 D CA 0.202 54.359 54.000 0.263 0.000 0.854 129 D CB 0.267 41.260 40.800 0.322 0.000 0.936 129 D HN -0.022 nan 8.370 nan 0.000 0.514 130 S N 1.510 117.259 115.700 0.081 0.000 2.558 130 S HA 0.044 4.515 4.470 0.000 0.000 0.288 130 S C -1.639 172.798 174.600 -0.271 0.000 1.318 130 S CA -0.895 57.063 58.200 -0.403 0.000 1.056 130 S CB 1.392 64.389 63.200 -0.338 0.000 0.853 130 S HN -0.127 nan 8.310 nan 0.000 0.505 131 P HA 0.134 nan 4.420 nan 0.000 0.235 131 P C -0.495 176.844 177.300 0.066 0.000 1.177 131 P CA 0.152 63.166 63.100 -0.143 0.000 0.785 131 P CB 0.133 31.599 31.700 -0.390 0.000 0.885 132 V N 2.356 122.220 119.914 -0.083 0.000 2.372 132 V HA 0.059 4.179 4.120 0.000 0.000 0.261 132 V C 1.027 177.364 176.094 0.406 0.000 1.055 132 V CA 0.309 62.740 62.300 0.218 0.000 0.930 132 V CB 0.529 32.490 31.823 0.230 0.000 1.031 132 V HN 0.041 nan 8.190 nan 0.000 0.479 133 D N 3.155 123.775 120.400 0.366 0.000 2.234 133 D HA 0.007 4.647 4.640 0.000 0.000 0.205 133 D C 0.837 177.374 176.300 0.396 0.000 0.962 133 D CA 0.970 55.153 54.000 0.305 0.000 0.855 133 D CB 0.703 41.578 40.800 0.126 0.000 0.951 133 D HN 0.474 nan 8.370 nan 0.000 0.500 134 K N 0.363 121.015 120.400 0.420 0.000 2.443 134 K HA 0.320 4.640 4.320 0.000 0.000 0.252 134 K C -1.362 175.588 176.600 0.584 0.000 0.933 134 K CA -0.792 55.709 56.287 0.356 0.000 0.792 134 K CB 2.071 34.662 32.500 0.150 0.000 1.185 134 K HN -0.050 nan 8.250 nan 0.000 0.425 135 W N 2.129 123.636 121.300 0.345 0.000 2.959 135 W HA 0.516 5.176 4.660 0.000 0.000 0.358 135 W C -1.878 174.786 176.519 0.242 0.000 1.228 135 W CA -0.923 56.586 57.345 0.274 0.000 1.183 135 W CB 0.443 30.003 29.460 0.167 0.000 1.467 135 W HN 0.573 nan 8.180 nan 0.000 0.578 136 K N 0.253 120.941 120.400 0.479 0.000 2.579 136 K HA 0.760 5.080 4.320 0.000 0.000 0.284 136 K C -2.366 174.428 176.600 0.324 0.000 0.990 136 K CA -0.905 55.502 56.287 0.199 0.000 0.880 136 K CB 2.656 35.142 32.500 -0.024 0.000 1.488 136 K HN 0.463 nan 8.250 nan 0.000 0.425 137 V N 0.861 120.884 119.914 0.182 0.000 2.841 137 V HA 0.477 4.597 4.120 0.000 0.000 0.310 137 V C -0.789 175.338 176.094 0.056 0.000 1.090 137 V CA -0.227 62.058 62.300 -0.025 0.000 0.930 137 V CB 2.213 33.972 31.823 -0.108 0.000 1.014 137 V HN 1.005 nan 8.190 nan 0.000 0.425 138 T N 2.113 116.660 114.554 -0.011 0.000 2.916 138 T HA 0.285 4.635 4.350 0.000 0.000 0.303 138 T C -0.124 174.559 174.700 -0.027 0.000 1.025 138 T CA -0.174 61.879 62.100 -0.078 0.000 1.142 138 T CB 0.874 69.659 68.868 -0.139 0.000 0.947 138 T HN 0.836 nan 8.240 nan 0.000 0.544 142 K N 1.350 121.684 120.400 -0.109 0.000 2.147 142 K HA -0.049 4.271 4.320 0.000 0.000 0.205 142 K C 1.993 178.514 176.600 -0.132 0.000 1.049 142 K CA 1.429 57.639 56.287 -0.128 0.000 0.936 142 K CB 0.085 32.485 32.500 -0.166 0.000 0.722 142 K HN -0.064 nan 8.250 nan 0.000 0.446 143 V N 0.595 120.427 119.914 -0.135 0.000 2.343 143 V HA -0.221 3.899 4.120 0.000 0.000 0.247 143 V C 2.152 178.195 176.094 -0.086 0.000 1.051 143 V CA 1.473 63.695 62.300 -0.129 0.000 1.036 143 V CB -0.265 31.489 31.823 -0.115 0.000 0.654 143 V HN 0.099 nan 8.190 nan 0.000 0.451 144 V N -0.670 119.203 119.914 -0.068 0.000 2.323 144 V HA -0.285 3.835 4.120 0.000 0.000 0.244 144 V C 2.456 178.520 176.094 -0.050 0.000 1.041 144 V CA 1.965 64.235 62.300 -0.049 0.000 1.025 144 V CB -0.596 31.203 31.823 -0.039 0.000 0.656 144 V HN 0.547 nan 8.190 nan 0.000 0.451 145 Q N -0.286 119.479 119.800 -0.058 0.000 2.112 145 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 145 Q C 1.902 177.871 176.000 -0.053 0.000 0.987 145 Q CA 1.814 57.583 55.803 -0.056 0.000 0.858 145 Q CB -0.144 28.554 28.738 -0.067 0.000 0.905 145 Q HN 0.669 nan 8.270 nan 0.000 0.420 146 Q N -0.772 118.991 119.800 -0.062 0.000 2.247 146 Q HA 0.316 4.656 4.340 0.000 0.000 0.205 146 Q C -0.082 175.892 176.000 -0.043 0.000 0.896 146 Q CA 0.166 55.938 55.803 -0.052 0.000 0.950 146 Q CB 0.631 29.331 28.738 -0.063 0.000 1.054 146 Q HN 0.367 nan 8.270 nan 0.000 0.482 147 A N 1.785 124.580 122.820 -0.041 0.000 2.550 147 A HA -0.276 4.044 4.320 0.000 0.000 0.298 147 A C 0.326 177.890 177.584 -0.033 0.000 1.485 147 A CA 0.960 52.978 52.037 -0.032 0.000 0.780 147 A CB -1.433 17.554 19.000 -0.022 0.000 1.045 147 A HN 0.521 nan 8.150 nan 0.000 0.423 148 R N -0.350 120.121 120.500 -0.049 0.000 2.615 148 R HA 0.487 4.827 4.340 0.000 0.000 0.270 148 R C -0.391 175.885 176.300 -0.039 0.000 1.081 148 R CA -0.172 55.898 56.100 -0.051 0.000 1.154 148 R CB 0.678 30.924 30.300 -0.091 0.000 1.063 148 R HN 0.312 nan 8.270 nan 0.000 0.519 149 V N 2.852 122.750 119.914 -0.027 0.000 2.334 149 V HA 0.087 4.207 4.120 0.000 0.000 0.267 149 V C 0.316 176.399 176.094 -0.018 0.000 1.040 149 V CA 0.061 62.352 62.300 -0.016 0.000 0.866 149 V CB 1.111 32.932 31.823 -0.003 0.000 1.019 149 V HN 0.781 nan 8.190 nan 0.000 0.468 150 S N 5.563 121.250 115.700 -0.021 0.000 2.979 150 S HA 0.362 4.832 4.470 0.000 0.000 0.210 150 S C 1.025 175.626 174.600 0.002 0.000 1.364 150 S CA -0.441 57.749 58.200 -0.017 0.000 1.208 150 S CB -0.271 62.909 63.200 -0.033 0.000 1.167 150 S HN 0.678 nan 8.310 nan 0.000 0.519 151 L N 1.511 122.740 121.223 0.010 0.000 2.599 151 L HA 0.370 4.710 4.340 0.000 0.000 0.230 151 L C 1.312 178.202 176.870 0.032 0.000 1.141 151 L CA 0.209 55.061 54.840 0.019 0.000 0.877 151 L CB -0.210 41.860 42.059 0.019 0.000 1.009 151 L HN 0.628 nan 8.230 nan 0.000 0.447 152 G N -2.457 106.365 108.800 0.036 0.000 2.321 152 G HA2 0.388 4.348 3.960 0.000 0.000 0.296 152 G HA3 0.388 4.348 3.960 0.000 0.000 0.296 152 G C -0.543 174.388 174.900 0.051 0.000 1.287 152 G CA -0.276 44.858 45.100 0.056 0.000 0.846 152 G HN -0.008 nan 8.290 nan 0.000 0.508 153 A N -0.281 122.578 122.820 0.066 0.000 2.462 153 A HA -0.155 4.165 4.320 0.000 0.000 0.294 153 A C 1.525 179.161 177.584 0.086 0.000 1.461 153 A CA 2.024 54.072 52.037 0.019 0.000 0.765 153 A CB -1.374 17.439 19.000 -0.312 0.000 1.071 153 A HN 1.330 nan 8.150 nan 0.000 0.401 154 Q N -1.388 118.517 119.800 0.176 0.000 2.444 154 Q HA 0.299 4.639 4.340 0.000 0.000 0.206 154 Q C -0.246 175.761 176.000 0.012 0.000 0.948 154 Q CA 0.630 56.494 55.803 0.103 0.000 0.946 154 Q CB 0.024 28.777 28.738 0.025 0.000 1.027 154 Q HN 0.799 nan 8.270 nan 0.000 0.513 155 F N 0.386 120.439 119.950 0.172 0.000 2.565 155 F HA 0.458 4.985 4.527 0.000 0.000 0.313 155 F C -0.171 175.749 175.800 0.199 0.000 1.091 155 F CA -0.700 57.415 58.000 0.193 0.000 0.915 155 F CB 2.536 41.596 39.000 0.100 0.000 1.208 155 F HN -0.358 nan 8.300 nan 0.000 0.453 156 T N 4.185 118.943 114.554 0.341 0.000 2.879 156 T HA 0.628 4.978 4.350 0.000 0.000 0.290 156 T C -0.919 173.820 174.700 0.065 0.000 0.993 156 T CA -0.580 61.608 62.100 0.147 0.000 0.975 156 T CB 1.043 69.847 68.868 -0.107 0.000 0.981 156 T HN 0.336 nan 8.240 nan 0.000 0.439 157 L N 3.739 124.980 121.223 0.029 0.000 2.319 157 L HA 0.526 4.866 4.340 0.000 0.000 0.281 157 L C -0.951 175.963 176.870 0.074 0.000 1.005 157 L CA -1.044 53.901 54.840 0.176 0.000 0.828 157 L CB 0.777 43.014 42.059 0.296 0.000 1.227 157 L HN 0.635 nan 8.230 nan 0.000 0.415 158 Y N 3.877 124.356 120.300 0.298 0.000 2.308 158 Y HA 0.571 5.121 4.550 0.000 0.000 0.329 158 Y C 0.272 176.355 175.900 0.305 0.000 1.111 158 Y CA -0.286 57.946 58.100 0.219 0.000 1.179 158 Y CB 1.442 39.914 38.460 0.019 0.000 1.201 158 Y HN 0.393 nan 8.280 nan 0.000 0.483 159 I N 4.127 125.021 120.570 0.541 0.000 2.686 159 I HA 0.447 4.617 4.170 0.000 0.000 0.295 159 I C -1.148 175.328 176.117 0.598 0.000 1.114 159 I CA -1.042 60.590 61.300 0.553 0.000 1.038 159 I CB 2.432 40.762 38.000 0.550 0.000 1.238 159 I HN 0.576 nan 8.210 nan 0.000 0.420 160 K N 5.219 125.931 120.400 0.520 0.000 2.551 160 K HA 0.593 4.913 4.320 0.000 0.000 0.269 160 K C -3.170 173.477 176.600 0.077 0.000 0.949 160 K CA -1.742 54.744 56.287 0.330 0.000 0.849 160 K CB 2.206 34.882 32.500 0.294 0.000 1.411 160 K HN 0.078 nan 8.250 nan 0.000 0.432 161 P HA -0.104 nan 4.420 nan 0.000 0.267 161 P C -0.294 176.718 177.300 -0.479 0.000 1.201 161 P CA 0.287 63.020 63.100 -0.613 0.000 0.775 161 P CB 0.570 31.775 31.700 -0.826 0.000 0.854 162 D N 1.287 121.317 120.400 -0.616 0.000 2.183 162 D HA -0.085 4.555 4.640 0.000 0.000 0.205 162 D C 0.352 176.511 176.300 -0.235 0.000 0.962 162 D CA 0.893 54.596 54.000 -0.494 0.000 0.849 162 D CB -0.260 40.193 40.800 -0.578 0.000 0.978 162 D HN 0.478 nan 8.370 nan 0.000 0.488 163 Q N 0.769 120.453 119.800 -0.193 0.000 2.354 163 Q HA 0.152 4.493 4.340 0.000 0.000 0.244 163 Q C 0.820 176.745 176.000 -0.125 0.000 0.969 163 Q CA -0.195 55.533 55.803 -0.125 0.000 0.885 163 Q CB 1.379 30.054 28.738 -0.105 0.000 1.241 163 Q HN 0.159 nan 8.270 nan 0.000 0.461 164 E N 1.431 121.579 120.200 -0.087 0.000 2.118 164 E HA -0.230 4.120 4.350 0.000 0.000 0.195 164 E C 1.145 177.695 176.600 -0.082 0.000 0.992 164 E CA 1.337 57.692 56.400 -0.075 0.000 0.804 164 E CB -0.047 29.622 29.700 -0.051 0.000 0.741 164 E HN 0.615 nan 8.360 nan 0.000 0.458 165 N N 0.134 118.781 118.700 -0.089 0.000 2.571 165 N HA -0.067 4.673 4.740 0.000 0.000 0.189 165 N C -0.066 175.371 175.510 -0.122 0.000 1.154 165 N CA 0.732 53.728 53.050 -0.090 0.000 0.907 165 N CB 0.247 38.684 38.487 -0.082 0.000 0.977 165 N HN -0.164 nan 8.380 nan 0.000 0.449 166 S N -1.227 114.379 115.700 -0.156 0.000 3.586 166 S HA -0.181 4.289 4.470 0.000 0.000 0.309 166 S C -0.601 173.830 174.600 -0.283 0.000 1.195 166 S CA 0.477 58.553 58.200 -0.208 0.000 0.895 166 S CB -1.825 61.284 63.200 -0.151 0.000 0.983 166 S HN 0.708 nan 8.310 nan 0.000 0.563 167 Q N -0.394 119.228 119.800 -0.297 0.000 2.282 167 Q HA 0.516 4.856 4.340 0.000 0.000 0.260 167 Q C -0.600 175.251 176.000 -0.248 0.000 0.964 167 Q CA -0.578 54.999 55.803 -0.376 0.000 0.880 167 Q CB 1.073 29.399 28.738 -0.685 0.000 1.286 167 Q HN 0.463 nan 8.270 nan 0.000 0.445 168 Y N 1.186 121.491 120.300 0.008 0.000 2.442 168 Y HA 0.036 4.586 4.550 0.000 0.000 0.330 168 Y C 1.070 177.070 175.900 0.166 0.000 1.129 168 Y CA -0.118 58.076 58.100 0.157 0.000 1.365 168 Y CB 0.860 39.528 38.460 0.347 0.000 1.233 168 Y HN 0.565 nan 8.280 nan 0.000 0.529 169 S N 1.796 117.704 115.700 0.346 0.000 2.632 169 S HA 0.519 4.989 4.470 0.000 0.000 0.271 169 S C 1.038 175.833 174.600 0.325 0.000 1.260 169 S CA -0.422 57.941 58.200 0.271 0.000 1.010 169 S CB 1.643 64.967 63.200 0.208 0.000 0.965 169 S HN 0.836 nan 8.310 nan 0.000 0.534 170 A N 2.095 125.060 122.820 0.240 0.000 1.902 170 A HA -0.048 4.272 4.320 0.000 0.000 0.217 170 A C 2.462 180.169 177.584 0.204 0.000 1.181 170 A CA 2.035 54.189 52.037 0.196 0.000 0.623 170 A CB -1.706 17.367 19.000 0.121 0.000 0.818 170 A HN 1.389 nan 8.150 nan 0.000 0.443 171 S N -1.269 114.553 115.700 0.205 0.000 2.382 171 S HA -0.164 4.306 4.470 0.000 0.000 0.228 171 S C 1.827 176.589 174.600 0.270 0.000 1.027 171 S CA 1.408 59.738 58.200 0.216 0.000 0.991 171 S CB -0.719 62.587 63.200 0.176 0.000 0.823 171 S HN 0.516 nan 8.310 nan 0.000 0.469 172 F N 2.222 122.282 119.950 0.182 0.000 2.186 172 F HA 0.199 4.726 4.527 0.000 0.000 0.299 172 F C 1.925 177.848 175.800 0.205 0.000 1.090 172 F CA 0.959 59.079 58.000 0.201 0.000 1.307 172 F CB -0.279 38.868 39.000 0.245 0.000 1.019 172 F HN 0.134 nan 8.300 nan 0.000 0.489 173 L N -0.588 120.794 121.223 0.265 0.000 2.093 173 L HA -0.221 4.119 4.340 0.000 0.000 0.208 173 L C 2.476 179.357 176.870 0.019 0.000 1.085 173 L CA 1.610 56.512 54.840 0.102 0.000 0.755 173 L CB -0.930 41.203 42.059 0.124 0.000 0.904 173 L HN 0.255 nan 8.230 nan 0.000 0.435 174 H N 0.386 119.450 119.070 -0.010 0.000 2.357 174 H HA -0.172 4.384 4.556 0.000 0.000 0.301 174 H C 2.275 177.591 175.328 -0.019 0.000 1.082 174 H CA 1.779 57.812 56.048 -0.025 0.000 1.342 174 H CB 0.139 29.892 29.762 -0.014 0.000 1.389 174 H HN 0.076 nan 8.280 nan 0.000 0.511 175 K N -0.578 119.704 120.400 -0.198 0.000 2.026 175 K HA -0.123 4.197 4.320 0.000 0.000 0.208 175 K C 2.020 178.556 176.600 -0.106 0.000 1.048 175 K CA 1.780 57.960 56.287 -0.179 0.000 0.929 175 K CB -0.100 32.337 32.500 -0.105 0.000 0.713 175 K HN 0.330 nan 8.250 nan 0.000 0.439 176 T N 0.671 115.064 114.554 -0.269 0.000 2.684 176 T HA -0.185 4.165 4.350 0.000 0.000 0.267 176 T C 1.813 176.467 174.700 -0.076 0.000 1.036 176 T CA 1.653 63.644 62.100 -0.181 0.000 1.148 176 T CB -0.233 68.536 68.868 -0.165 0.000 0.863 176 T HN 0.347 nan 8.240 nan 0.000 0.436 177 R N 0.754 121.195 120.500 -0.098 0.000 2.096 177 R HA -0.076 4.264 4.340 0.000 0.000 0.235 177 R C 2.464 178.703 176.300 -0.103 0.000 1.127 177 R CA 1.376 57.423 56.100 -0.087 0.000 0.968 177 R CB -0.128 30.140 30.300 -0.053 0.000 0.861 177 R HN 0.446 nan 8.270 nan 0.000 0.440 178 Q N -0.733 119.004 119.800 -0.106 0.000 2.172 178 Q HA -0.152 4.189 4.340 0.000 0.000 0.200 178 Q C 1.824 177.829 176.000 0.008 0.000 0.964 178 Q CA 1.129 56.907 55.803 -0.043 0.000 0.855 178 Q CB -0.061 28.633 28.738 -0.072 0.000 0.918 178 Q HN 0.305 nan 8.270 nan 0.000 0.444 179 F N 1.359 121.179 119.950 -0.216 0.000 2.051 179 F HA -0.236 4.292 4.527 0.000 0.000 0.296 179 F C 1.939 177.432 175.800 -0.512 0.000 1.122 179 F CA 1.010 58.666 58.000 -0.573 0.000 1.201 179 F CB -0.326 38.293 39.000 -0.636 0.000 0.978 179 F HN -0.049 nan 8.300 nan 0.000 0.472 180 I N 0.953 121.255 120.570 -0.447 0.000 2.248 180 I HA -0.314 3.856 4.170 0.000 0.000 0.248 180 I C 2.248 177.980 176.117 -0.641 0.000 1.107 180 I CA 1.738 62.613 61.300 -0.709 0.000 1.373 180 I CB -0.740 36.724 38.000 -0.894 0.000 1.055 180 I HN 0.270 nan 8.210 nan 0.000 0.418 181 E N -1.361 118.589 120.200 -0.417 0.000 2.285 181 E HA -0.134 4.216 4.350 0.000 0.000 0.194 181 E C 2.285 178.705 176.600 -0.300 0.000 0.997 181 E CA 0.904 57.130 56.400 -0.290 0.000 0.845 181 E CB -0.175 29.451 29.700 -0.124 0.000 0.782 181 E HN 0.493 nan 8.360 nan 0.000 0.491 182 C N 0.509 119.585 119.300 -0.373 0.000 2.475 182 C HA 0.009 4.469 4.460 0.000 0.000 0.279 182 C C 2.471 177.161 174.990 -0.500 0.000 1.322 182 C CA 0.245 59.038 59.018 -0.375 0.000 1.734 182 C CB -0.662 26.849 27.740 -0.382 0.000 2.005 182 C HN 0.394 nan 8.230 nan 0.000 0.495 183 L N 0.712 121.520 121.223 -0.691 0.000 2.027 183 L HA -0.135 4.205 4.340 0.000 0.000 0.206 183 L C 2.651 179.177 176.870 -0.573 0.000 1.074 183 L CA 1.700 56.105 54.840 -0.725 0.000 0.745 183 L CB -0.783 40.751 42.059 -0.875 0.000 0.898 183 L HN 0.259 nan 8.230 nan 0.000 0.433 184 E N 0.163 120.069 120.200 -0.490 0.000 2.038 184 E HA -0.260 4.090 4.350 0.000 0.000 0.195 184 E C 2.352 178.813 176.600 -0.233 0.000 1.000 184 E CA 1.937 58.149 56.400 -0.313 0.000 0.803 184 E CB -0.288 29.254 29.700 -0.264 0.000 0.750 184 E HN 0.250 nan 8.360 nan 0.000 0.448 185 S N -0.755 114.812 115.700 -0.223 0.000 2.382 185 S HA -0.179 4.292 4.470 0.000 0.000 0.228 185 S C 2.069 176.548 174.600 -0.201 0.000 1.027 185 S CA 1.473 59.576 58.200 -0.162 0.000 0.991 185 S CB -0.355 62.761 63.200 -0.141 0.000 0.823 185 S HN 0.253 nan 8.310 nan 0.000 0.469 186 R N 0.811 121.140 120.500 -0.286 0.000 2.092 186 R HA 0.147 4.487 4.340 0.000 0.000 0.231 186 R C 2.145 178.253 176.300 -0.321 0.000 1.119 186 R CA 1.442 57.368 56.100 -0.290 0.000 0.970 186 R CB -0.678 29.413 30.300 -0.348 0.000 0.864 186 R HN 0.494 nan 8.270 nan 0.000 0.440 187 L N -0.284 120.663 121.223 -0.460 0.000 2.027 187 L HA -0.093 4.247 4.340 0.000 0.000 0.206 187 L C 2.506 179.155 176.870 -0.368 0.000 1.074 187 L CA 1.637 56.113 54.840 -0.606 0.000 0.745 187 L CB -0.655 40.627 42.059 -1.295 0.000 0.898 187 L HN 0.355 nan 8.230 nan 0.000 0.433 188 S N -0.574 115.014 115.700 -0.186 0.000 2.402 188 S HA -0.153 4.317 4.470 0.000 0.000 0.229 188 S C 1.847 176.433 174.600 -0.023 0.000 1.021 188 S CA 0.898 59.124 58.200 0.042 0.000 0.974 188 S CB -0.159 63.118 63.200 0.127 0.000 0.800 188 S HN 0.332 nan 8.310 nan 0.000 0.484 189 E N 1.687 121.840 120.200 -0.077 0.000 2.204 189 E HA 0.051 4.401 4.350 0.000 0.000 0.194 189 E C 1.196 177.755 176.600 -0.068 0.000 0.989 189 E CA 0.506 56.865 56.400 -0.067 0.000 0.824 189 E CB -0.443 29.206 29.700 -0.085 0.000 0.756 189 E HN 0.648 nan 8.360 nan 0.000 0.477 190 N N 0.057 118.699 118.700 -0.097 0.000 2.314 190 N HA 0.014 4.754 4.740 0.000 0.000 0.200 190 N C 0.703 176.179 175.510 -0.056 0.000 1.135 190 N CA 0.585 53.584 53.050 -0.086 0.000 0.835 190 N CB 0.864 39.277 38.487 -0.123 0.000 0.989 190 N HN 0.157 nan 8.380 nan 0.000 0.478 191 G N 1.001 109.783 108.800 -0.030 0.000 2.212 191 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 191 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 191 G C 0.303 175.218 174.900 0.025 0.000 1.002 191 G CA 0.211 45.315 45.100 0.006 0.000 0.729 191 G HN 0.199 nan 8.290 nan 0.000 0.517 192 V N 1.122 121.038 119.914 0.002 0.000 2.673 192 V HA 0.162 4.282 4.120 0.000 0.000 0.303 192 V C 1.435 177.642 176.094 0.189 0.000 1.046 192 V CA 0.208 62.527 62.300 0.031 0.000 1.126 192 V CB 0.896 32.654 31.823 -0.109 0.000 0.934 192 V HN 0.334 nan 8.190 nan 0.000 0.487 193 I N 4.642 125.295 120.570 0.138 0.000 2.474 193 I HA 0.178 4.348 4.170 0.000 0.000 0.287 193 I C 0.910 177.125 176.117 0.164 0.000 1.048 193 I CA 0.090 61.463 61.300 0.120 0.000 1.383 193 I CB 1.285 39.319 38.000 0.057 0.000 1.412 193 I HN 0.804 nan 8.210 nan 0.000 0.531 194 S N 4.378 120.095 115.700 0.029 0.000 2.585 194 S HA 0.546 5.016 4.470 0.000 0.000 0.273 194 S C 0.193 174.787 174.600 -0.011 0.000 1.339 194 S CA -0.584 57.563 58.200 -0.089 0.000 1.028 194 S CB 1.603 64.572 63.200 -0.386 0.000 0.906 194 S HN 0.782 nan 8.310 nan 0.000 0.528 195 G N 0.368 109.178 108.800 0.016 0.000 2.938 195 G HA2 0.518 4.478 3.960 0.000 0.000 0.258 195 G HA3 0.518 4.478 3.960 0.000 0.000 0.258 195 G C -1.241 173.668 174.900 0.014 0.000 1.356 195 G CA -1.072 44.047 45.100 0.030 0.000 1.052 195 G HN 0.748 nan 8.290 nan 0.000 0.550 196 Q N -0.180 119.640 119.800 0.033 0.000 2.331 196 Q HA 0.361 4.701 4.340 0.000 0.000 0.257 196 Q C 0.252 176.290 176.000 0.064 0.000 0.957 196 Q CA -0.644 55.184 55.803 0.042 0.000 0.923 196 Q CB 1.455 30.218 28.738 0.042 0.000 1.212 196 Q HN 0.675 nan 8.270 nan 0.000 0.443 197 C N 3.317 122.668 119.300 0.084 0.000 2.676 197 C HA 0.430 4.890 4.460 0.000 0.000 0.416 197 C C -1.678 173.393 174.990 0.136 0.000 1.299 197 C CA -1.495 57.603 59.018 0.133 0.000 2.048 197 C CB -0.300 27.554 27.740 0.190 0.000 2.713 197 C HN 0.632 nan 8.230 nan 0.000 0.624 198 P HA 0.104 nan 4.420 nan 0.000 0.267 198 P C 0.549 177.920 177.300 0.120 0.000 1.200 198 P CA 0.414 63.580 63.100 0.108 0.000 0.772 198 P CB 0.485 32.243 31.700 0.097 0.000 0.855 199 E N 1.239 121.490 120.200 0.085 0.000 2.118 199 E HA -0.190 4.161 4.350 0.000 0.000 0.195 199 E C 1.362 178.000 176.600 0.063 0.000 0.992 199 E CA 1.590 58.032 56.400 0.070 0.000 0.804 199 E CB -0.713 29.017 29.700 0.051 0.000 0.741 199 E HN 0.445 nan 8.360 nan 0.000 0.458 200 S N 0.014 115.755 115.700 0.068 0.000 2.607 200 S HA 0.015 4.485 4.470 0.000 0.000 0.224 200 S C -0.203 174.424 174.600 0.046 0.000 0.969 200 S CA -0.041 58.189 58.200 0.050 0.000 0.927 200 S CB -0.023 63.208 63.200 0.052 0.000 0.772 200 S HN 0.090 nan 8.310 nan 0.000 0.533 201 D N 1.118 121.571 120.400 0.089 0.000 2.326 201 D HA 0.641 5.281 4.640 0.000 0.000 0.248 201 D C -0.158 176.194 176.300 0.087 0.000 1.001 201 D CA -0.481 53.581 54.000 0.104 0.000 0.961 201 D CB 1.978 42.915 40.800 0.228 0.000 1.183 201 D HN 0.211 nan 8.370 nan 0.000 0.502 202 V N -1.270 118.687 119.914 0.071 0.000 3.001 202 V HA 0.963 5.083 4.120 0.000 0.000 0.314 202 V C -1.234 174.965 176.094 0.175 0.000 1.099 202 V CA -0.838 61.437 62.300 -0.042 0.000 0.989 202 V CB 1.879 33.513 31.823 -0.315 0.000 1.040 202 V HN 0.892 nan 8.190 nan 0.000 0.434 203 H N 0.764 119.926 119.070 0.154 0.000 3.094 203 H HA 0.785 5.341 4.556 0.000 0.000 0.335 203 H C -3.309 172.074 175.328 0.091 0.000 1.254 203 H CA -1.182 55.037 56.048 0.285 0.000 1.240 203 H CB 1.095 31.124 29.762 0.446 0.000 1.936 203 H HN 0.688 nan 8.280 nan 0.000 0.536 204 P HA 0.050 nan 4.420 nan 0.000 0.275 204 P C 0.421 177.781 177.300 0.100 0.000 1.266 204 P CA -0.353 62.656 63.100 -0.152 0.000 0.793 204 P CB 1.322 32.716 31.700 -0.510 0.000 1.074 205 E N 0.352 120.569 120.200 0.029 0.000 2.274 205 E HA -0.135 4.215 4.350 0.000 0.000 0.194 205 E C 0.911 177.574 176.600 0.104 0.000 0.996 205 E CA 0.735 57.192 56.400 0.096 0.000 0.840 205 E CB -0.052 29.667 29.700 0.032 0.000 0.772 205 E HN 0.322 nan 8.360 nan 0.000 0.491 206 N N 0.014 118.752 118.700 0.064 0.000 2.463 206 N HA -0.088 4.652 4.740 0.000 0.000 0.181 206 N C -0.236 175.450 175.510 0.293 0.000 1.078 206 N CA 0.387 53.507 53.050 0.117 0.000 0.902 206 N CB -0.106 38.428 38.487 0.077 0.000 0.970 206 N HN 0.119 nan 8.380 nan 0.000 0.451 207 W N 2.259 123.594 121.300 0.060 0.000 2.342 207 W HA 0.365 5.025 4.660 0.000 0.000 0.310 207 W C 1.030 177.456 176.519 -0.155 0.000 1.128 207 W CA -1.130 56.216 57.345 0.001 0.000 1.322 207 W CB 0.883 30.391 29.460 0.080 0.000 1.251 207 W HN -0.153 nan 8.180 nan 0.000 0.439 208 K N 2.040 122.428 120.400 -0.021 0.000 2.323 208 K HA 0.006 4.326 4.320 0.000 0.000 0.197 208 K C 0.738 176.968 176.600 -0.617 0.000 1.043 208 K CA 1.027 57.081 56.287 -0.389 0.000 0.997 208 K CB 0.272 32.415 32.500 -0.594 0.000 0.807 208 K HN 0.461 nan 8.250 nan 0.000 0.497 209 Y N -0.110 120.127 120.300 -0.104 0.000 2.701 209 Y HA 0.267 4.817 4.550 0.000 0.000 0.275 209 Y C 0.904 176.744 175.900 -0.100 0.000 1.133 209 Y CA -0.621 57.408 58.100 -0.117 0.000 1.241 209 Y CB 0.089 38.449 38.460 -0.167 0.000 1.389 209 Y HN -0.242 nan 8.280 nan 0.000 0.486 210 L N 1.593 122.817 121.223 0.002 0.000 2.417 210 L HA 0.367 4.707 4.340 0.000 0.000 0.268 210 L C 0.087 177.122 176.870 0.274 0.000 1.158 210 L CA -0.031 54.769 54.840 -0.067 0.000 0.819 210 L CB 0.807 42.480 42.059 -0.642 0.000 1.112 210 L HN 0.102 nan 8.230 nan 0.000 0.458 211 S N 0.822 116.783 115.700 0.435 0.000 2.588 211 S HA 0.574 5.044 4.470 0.000 0.000 0.275 211 S C -1.316 173.712 174.600 0.714 0.000 1.130 211 S CA -0.850 57.745 58.200 0.659 0.000 0.855 211 S CB 1.644 65.129 63.200 0.475 0.000 1.116 211 S HN 0.428 nan 8.310 nan 0.000 0.472 212 Y N 1.163 121.788 120.300 0.542 0.000 2.509 212 Y HA 0.813 5.363 4.550 0.000 0.000 0.341 212 Y C -0.277 175.653 175.900 0.050 0.000 1.038 212 Y CA -0.783 57.497 58.100 0.300 0.000 1.089 212 Y CB 1.587 40.361 38.460 0.523 0.000 1.241 212 Y HN 1.021 nan 8.280 nan 0.000 0.468 213 R N 3.890 123.675 120.500 -1.192 0.000 2.663 213 R HA 0.305 4.645 4.340 0.000 0.000 0.267 213 R C -2.242 173.411 176.300 -1.079 0.000 1.038 213 R CA -0.746 54.790 56.100 -0.940 0.000 0.886 213 R CB 1.537 31.595 30.300 -0.403 0.000 1.249 213 R HN 0.823 nan 8.270 nan 0.000 0.463 214 N N 2.200 120.537 118.700 -0.606 0.000 2.531 214 N HA 0.073 4.813 4.740 0.000 0.000 0.268 214 N C -0.414 174.986 175.510 -0.184 0.000 1.023 214 N CA -0.227 52.613 53.050 -0.349 0.000 0.896 214 N CB 1.620 40.010 38.487 -0.162 0.000 1.233 214 N HN 0.752 nan 8.380 nan 0.000 0.512 215 E N 2.890 123.015 120.200 -0.124 0.000 2.516 215 E HA -0.019 4.331 4.350 0.000 0.000 0.199 215 E C 0.748 177.326 176.600 -0.037 0.000 1.069 215 E CA 0.503 56.884 56.400 -0.032 0.000 0.876 215 E CB 0.128 29.873 29.700 0.075 0.000 0.843 215 E HN 0.568 nan 8.360 nan 0.000 0.530 216 L N -0.057 121.115 121.223 -0.085 0.000 2.693 216 L HA 0.356 4.696 4.340 0.000 0.000 0.235 216 L C 0.767 177.611 176.870 -0.044 0.000 1.127 216 L CA -0.074 54.726 54.840 -0.068 0.000 0.914 216 L CB 0.078 42.069 42.059 -0.112 0.000 1.193 216 L HN -0.008 nan 8.230 nan 0.000 0.502 227 R N -0.270 120.219 120.500 -0.018 0.000 2.142 227 R HA 0.182 4.522 4.340 0.000 0.000 0.204 227 R C 1.809 178.084 176.300 -0.041 0.000 1.059 227 R CA 0.649 56.728 56.100 -0.034 0.000 1.055 227 R CB 0.153 30.434 30.300 -0.032 0.000 0.976 227 R HN 0.107 nan 8.270 nan 0.000 0.483 228 Q N 0.475 120.260 119.800 -0.025 0.000 2.436 228 Q HA 0.010 4.350 4.340 0.000 0.000 0.209 228 Q C 1.567 177.564 176.000 -0.006 0.000 0.965 228 Q CA 0.828 56.622 55.803 -0.016 0.000 0.910 228 Q CB 0.259 28.991 28.738 -0.010 0.000 0.980 228 Q HN 0.315 nan 8.270 nan 0.000 0.491 229 A N 0.598 123.414 122.820 -0.006 0.000 1.840 229 A HA -0.119 4.201 4.320 0.000 0.000 0.214 229 A C 1.943 179.541 177.584 0.023 0.000 1.198 229 A CA 0.756 52.796 52.037 0.006 0.000 0.608 229 A CB -0.655 18.347 19.000 0.003 0.000 0.839 229 A HN 0.393 nan 8.150 nan 0.000 0.443 230 L N -1.039 120.193 121.223 0.015 0.000 2.083 230 L HA -0.175 4.165 4.340 0.000 0.000 0.209 230 L C 2.782 179.660 176.870 0.013 0.000 1.083 230 L CA 1.610 56.484 54.840 0.056 0.000 0.752 230 L CB -0.436 41.628 42.059 0.008 0.000 0.899 230 L HN 0.425 nan 8.230 nan 0.000 0.433 231 R N 0.360 120.822 120.500 -0.064 0.000 2.127 231 R HA -0.165 4.175 4.340 0.000 0.000 0.238 231 R C 1.398 177.795 176.300 0.161 0.000 1.134 231 R CA 1.315 57.400 56.100 -0.026 0.000 0.975 231 R CB 0.082 30.370 30.300 -0.019 0.000 0.865 231 R HN 0.438 nan 8.270 nan 0.000 0.447 232 E N -0.164 120.092 120.200 0.092 0.000 2.465 232 E HA -0.016 4.334 4.350 0.000 0.000 0.195 232 E C -0.634 175.998 176.600 0.053 0.000 1.028 232 E CA -0.213 56.228 56.400 0.068 0.000 0.899 232 E CB 0.637 30.347 29.700 0.016 0.000 1.032 232 E HN 0.147 nan 8.360 nan 0.000 0.468 233 E N 2.581 122.857 120.200 0.127 0.000 2.366 233 E HA -0.008 4.342 4.350 0.000 0.000 0.266 233 E C -1.472 175.207 176.600 0.132 0.000 1.015 233 E CA -1.830 54.656 56.400 0.144 0.000 0.906 233 E CB 0.832 30.691 29.700 0.265 0.000 0.979 233 E HN -0.095 nan 8.360 nan 0.000 0.443 234 P HA -0.216 nan 4.420 nan 0.000 0.216 234 P C 1.214 178.645 177.300 0.219 0.000 1.150 234 P CA 1.152 64.290 63.100 0.062 0.000 0.843 234 P CB -0.045 31.625 31.700 -0.051 0.000 0.787 235 F N -0.060 119.933 119.950 0.072 0.000 2.102 235 F HA -0.215 4.312 4.527 0.000 0.000 0.298 235 F C 2.621 178.349 175.800 -0.119 0.000 1.105 235 F CA 1.276 59.270 58.000 -0.010 0.000 1.239 235 F CB -1.039 37.952 39.000 -0.014 0.000 0.991 235 F HN -0.218 nan 8.300 nan 0.000 0.474 236 Y N 1.428 121.565 120.300 -0.272 0.000 2.145 236 Y HA -0.161 4.390 4.550 0.000 0.000 0.286 236 Y C 2.531 178.286 175.900 -0.242 0.000 1.145 236 Y CA 1.921 59.735 58.100 -0.478 0.000 1.148 236 Y CB -0.634 37.561 38.460 -0.441 0.000 0.981 236 Y HN -0.036 nan 8.280 nan 0.000 0.507 237 R N 0.194 120.586 120.500 -0.179 0.000 2.096 237 R HA -0.092 4.248 4.340 0.000 0.000 0.235 237 R C 0.955 177.139 176.300 -0.194 0.000 1.127 237 R CA 0.877 56.866 56.100 -0.185 0.000 0.968 237 R CB -0.649 29.738 30.300 0.145 0.000 0.861 237 R HN 0.300 nan 8.270 nan 0.000 0.440 241 E N 0.000 120.077 120.200 -0.205 0.000 2.725 241 E HA 0.000 4.350 4.350 0.000 0.000 0.291 241 E CA 0.000 56.328 56.400 -0.121 0.000 0.976 241 E CB 0.000 29.593 29.700 -0.178 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440