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 1rk4_1_B DATA FIRST_RESID 22 DATA SEQUENCE GNcPFSQRLF MVLWLKGVTF NVTTVDTKRR TETVQKLcPG GQLPFLLYGT DATA SEQUENCE EVHTDTNKIE EFLEAVLCPP RYPKLAALNP ESNTAGLDIF AKFSAYIKNS DATA SEQUENCE NPALNDNLEK GLLKALKVLD NYLTSPLPEE VDXXXXXXXG VSQRKFLDGN DATA SEQUENCE ELTLADCNLL PKLHIVQVVC KKYRGFTIPE AFRGVHRYLS NAYAREEFAS DATA SEQUENCE TCPDDEEIEL AYE 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 22 G C 0.000 175.063 174.900 0.272 0.000 0.946 22 G CA 0.000 45.215 45.100 0.191 0.000 0.502 23 N N -0.633 118.155 118.700 0.147 0.000 2.525 23 N HA 0.274 5.010 4.740 -0.006 0.000 0.271 23 N C 0.325 175.798 175.510 -0.062 0.000 1.194 23 N CA -0.176 52.865 53.050 -0.015 0.000 0.964 23 N CB 1.428 39.859 38.487 -0.094 0.000 1.126 23 N HN 0.693 nan 8.380 nan 0.000 0.452 24 c N 4.158 122.678 118.600 -0.133 0.000 2.517 24 c HA 0.055 4.621 4.570 -0.006 0.000 0.403 24 c C -0.616 173.371 174.090 -0.172 0.000 1.467 24 c CA -1.155 55.123 56.329 -0.085 0.000 1.542 24 c CB -0.338 42.129 42.510 -0.072 0.000 2.482 24 c HN 0.603 nan 8.230 nan 0.000 0.610 25 P HA 0.029 nan 4.420 nan 0.000 0.236 25 P C 0.098 177.087 177.300 -0.518 0.000 1.177 25 P CA 0.938 63.770 63.100 -0.445 0.000 0.773 25 P CB -0.102 31.261 31.700 -0.561 0.000 0.878 26 F N 1.554 121.436 119.950 -0.114 0.000 2.660 26 F HA 0.215 4.737 4.527 -0.007 0.000 0.342 26 F C 1.235 176.810 175.800 -0.375 0.000 1.195 26 F CA -0.402 57.521 58.000 -0.129 0.000 1.300 26 F CB -0.642 38.364 39.000 0.009 0.000 1.616 26 F HN -0.089 nan 8.300 nan 0.000 0.592 27 S N -1.310 114.064 115.700 -0.543 0.000 2.715 27 S HA 0.289 4.756 4.470 -0.006 0.000 0.307 27 S C 1.015 174.923 174.600 -1.154 0.000 1.119 27 S CA -0.821 56.987 58.200 -0.653 0.000 0.937 27 S CB 1.706 64.681 63.200 -0.374 0.000 1.150 27 S HN 0.423 nan 8.310 nan 0.000 0.521 28 Q N 0.599 119.992 119.800 -0.679 0.000 2.112 28 Q HA -0.238 4.098 4.340 -0.006 0.000 0.206 28 Q C 2.265 178.089 176.000 -0.292 0.000 0.987 28 Q CA 1.843 57.403 55.803 -0.406 0.000 0.858 28 Q CB -0.224 28.400 28.738 -0.190 0.000 0.905 28 Q HN 0.758 nan 8.270 nan 0.000 0.420 29 R N -0.102 120.249 120.500 -0.247 0.000 2.094 29 R HA -0.227 4.109 4.340 -0.006 0.000 0.239 29 R C 2.319 178.548 176.300 -0.118 0.000 1.137 29 R CA 1.819 57.834 56.100 -0.142 0.000 0.943 29 R CB -0.498 29.719 30.300 -0.138 0.000 0.850 29 R HN 0.397 nan 8.270 nan 0.000 0.433 30 L N 0.375 121.471 121.223 -0.213 0.000 2.046 30 L HA -0.118 4.218 4.340 -0.006 0.000 0.208 30 L C 1.992 178.921 176.870 0.098 0.000 1.077 30 L CA 1.655 56.440 54.840 -0.092 0.000 0.747 30 L CB -0.504 41.468 42.059 -0.145 0.000 0.896 30 L HN 0.149 nan 8.230 nan 0.000 0.432 31 F N -0.898 119.097 119.950 0.075 0.000 2.134 31 F HA -0.185 4.338 4.527 -0.007 0.000 0.299 31 F C 2.443 178.403 175.800 0.267 0.000 1.097 31 F CA 1.174 59.265 58.000 0.151 0.000 1.264 31 F CB -1.264 37.737 39.000 0.001 0.000 1.001 31 F HN 0.078 nan 8.300 nan 0.000 0.479 32 M N -0.484 119.271 119.600 0.258 0.000 2.080 32 M HA -0.200 4.276 4.480 -0.006 0.000 0.260 32 M C 2.239 178.675 176.300 0.227 0.000 1.068 32 M CA 1.364 56.770 55.300 0.177 0.000 1.109 32 M CB -0.694 31.945 32.600 0.064 0.000 1.342 32 M HN -0.026 nan 8.290 nan 0.000 0.405 33 V N 0.818 120.835 119.914 0.172 0.000 2.287 33 V HA -0.283 3.833 4.120 -0.006 0.000 0.248 33 V C 2.310 178.522 176.094 0.197 0.000 1.053 33 V CA 1.782 64.166 62.300 0.140 0.000 1.027 33 V CB -0.673 31.201 31.823 0.085 0.000 0.646 33 V HN 0.443 nan 8.190 nan 0.000 0.447 34 L N -1.825 119.569 121.223 0.285 0.000 1.989 34 L HA -0.231 4.105 4.340 -0.006 0.000 0.211 34 L C 2.411 179.451 176.870 0.284 0.000 1.071 34 L CA 2.216 57.230 54.840 0.290 0.000 0.749 34 L CB -0.562 41.767 42.059 0.450 0.000 0.890 34 L HN 0.378 nan 8.230 nan 0.000 0.431 35 W N -0.202 121.224 121.300 0.211 0.000 2.363 35 W HA -0.138 4.520 4.660 -0.004 0.000 0.296 35 W C 2.366 178.945 176.519 0.100 0.000 1.212 35 W CA 0.834 58.274 57.345 0.159 0.000 1.260 35 W CB -0.401 29.158 29.460 0.165 0.000 1.131 35 W HN 0.042 nan 8.180 nan 0.000 0.530 36 L N 0.202 121.616 121.223 0.318 0.000 2.275 36 L HA -0.148 4.188 4.340 -0.006 0.000 0.215 36 L C 2.141 179.104 176.870 0.155 0.000 1.119 36 L CA 0.917 55.874 54.840 0.194 0.000 0.790 36 L CB -0.528 41.608 42.059 0.130 0.000 0.919 36 L HN -0.171 nan 8.230 nan 0.000 0.443 37 K N 0.070 120.559 120.400 0.149 0.000 2.459 37 K HA 0.133 4.449 4.320 -0.006 0.000 0.193 37 K C 1.324 178.048 176.600 0.207 0.000 1.030 37 K CA 0.847 57.229 56.287 0.159 0.000 1.026 37 K CB 0.293 32.818 32.500 0.042 0.000 0.809 37 K HN 0.357 nan 8.250 nan 0.000 0.504 38 G N 0.936 109.810 108.800 0.123 0.000 2.141 38 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.231 38 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.231 38 G C 0.031 174.888 174.900 -0.071 0.000 0.984 38 G CA 0.058 45.185 45.100 0.044 0.000 0.660 38 G HN 0.106 nan 8.290 nan 0.000 0.525 39 V N 2.877 122.727 119.914 -0.107 0.000 2.284 39 V HA 0.560 4.677 4.120 -0.006 0.000 0.260 39 V C 1.008 176.709 176.094 -0.655 0.000 1.084 39 V CA 0.331 62.460 62.300 -0.285 0.000 0.894 39 V CB 0.268 31.995 31.823 -0.161 0.000 1.119 39 V HN 0.681 nan 8.190 nan 0.000 0.484 40 T N 1.007 115.023 114.554 -0.897 0.000 2.910 40 T HA 0.840 5.187 4.350 -0.006 0.000 0.279 40 T C -0.666 173.154 174.700 -1.467 0.000 0.989 40 T CA -0.556 60.652 62.100 -1.488 0.000 0.968 40 T CB 1.787 69.857 68.868 -1.330 0.000 1.135 40 T HN 0.123 nan 8.240 nan 0.000 0.562 41 F N -0.715 118.753 119.950 -0.804 0.000 2.629 41 F HA 0.519 5.042 4.527 -0.005 0.000 0.316 41 F C 0.089 175.827 175.800 -0.102 0.000 1.081 41 F CA -1.479 56.350 58.000 -0.284 0.000 0.954 41 F CB 1.174 40.106 39.000 -0.114 0.000 1.337 41 F HN 0.394 nan 8.300 nan 0.000 0.474 42 N N 0.541 119.325 118.700 0.141 0.000 2.530 42 N HA 0.453 5.189 4.740 -0.006 0.000 0.273 42 N C -0.952 174.657 175.510 0.165 0.000 1.173 42 N CA -0.157 52.965 53.050 0.119 0.000 0.967 42 N CB 1.415 39.937 38.487 0.058 0.000 1.109 42 N HN 0.360 nan 8.380 nan 0.000 0.453 43 V N 0.434 120.443 119.914 0.158 0.000 2.320 43 V HA 0.390 4.507 4.120 -0.006 0.000 0.268 43 V C 0.259 176.392 176.094 0.064 0.000 1.021 43 V CA -0.863 61.510 62.300 0.120 0.000 0.813 43 V CB 0.210 32.125 31.823 0.155 0.000 1.054 43 V HN 0.763 nan 8.190 nan 0.000 0.444 44 T N -1.349 113.229 114.554 0.039 0.000 2.926 44 T HA 0.401 4.747 4.350 -0.006 0.000 0.289 44 T C 1.333 176.037 174.700 0.007 0.000 1.054 44 T CA 0.224 62.337 62.100 0.022 0.000 1.015 44 T CB 1.877 70.757 68.868 0.020 0.000 1.167 44 T HN 0.592 nan 8.240 nan 0.000 0.526 45 T N -0.679 113.876 114.554 0.002 0.000 2.833 45 T HA -0.115 4.231 4.350 -0.006 0.000 0.269 45 T C 1.859 176.555 174.700 -0.007 0.000 1.054 45 T CA 1.507 63.603 62.100 -0.005 0.000 1.135 45 T CB -0.829 68.037 68.868 -0.004 0.000 0.869 45 T HN 0.386 nan 8.240 nan 0.000 0.466 46 V N 2.196 122.108 119.914 -0.003 0.000 2.358 46 V HA -0.112 4.005 4.120 -0.006 0.000 0.246 46 V C 2.692 178.782 176.094 -0.008 0.000 1.047 46 V CA 2.096 64.393 62.300 -0.004 0.000 1.035 46 V CB -0.595 31.228 31.823 -0.001 0.000 0.658 46 V HN 0.523 nan 8.190 nan 0.000 0.452 47 D N -0.142 120.256 120.400 -0.003 0.000 2.117 47 D HA -0.136 4.500 4.640 -0.006 0.000 0.197 47 D C 2.240 178.521 176.300 -0.032 0.000 0.987 47 D CA 1.843 55.840 54.000 -0.005 0.000 0.829 47 D CB -0.313 40.498 40.800 0.018 0.000 0.961 47 D HN 0.386 nan 8.370 nan 0.000 0.460 48 T N 1.149 115.681 114.554 -0.036 0.000 2.746 48 T HA -0.118 4.229 4.350 -0.006 0.000 0.267 48 T C 1.937 176.603 174.700 -0.056 0.000 1.039 48 T CA 0.989 63.050 62.100 -0.066 0.000 1.142 48 T CB 0.035 68.871 68.868 -0.054 0.000 0.866 48 T HN 0.160 nan 8.240 nan 0.000 0.444 49 K N 0.653 121.033 120.400 -0.033 0.000 2.057 49 K HA -0.016 4.300 4.320 -0.006 0.000 0.207 49 K C 2.636 179.220 176.600 -0.026 0.000 1.049 49 K CA 1.052 57.324 56.287 -0.024 0.000 0.931 49 K CB -0.108 32.383 32.500 -0.014 0.000 0.714 49 K HN 0.214 nan 8.250 nan 0.000 0.440 50 R N 0.361 120.843 120.500 -0.029 0.000 2.081 50 R HA -0.103 4.233 4.340 -0.006 0.000 0.235 50 R C 2.441 178.716 176.300 -0.043 0.000 1.131 50 R CA 1.322 57.405 56.100 -0.029 0.000 0.960 50 R CB -0.196 30.090 30.300 -0.023 0.000 0.856 50 R HN 0.129 nan 8.270 nan 0.000 0.436 51 R N 0.147 120.605 120.500 -0.070 0.000 2.081 51 R HA -0.122 4.214 4.340 -0.006 0.000 0.235 51 R C 1.810 178.079 176.300 -0.051 0.000 1.131 51 R CA 1.974 58.011 56.100 -0.105 0.000 0.960 51 R CB -0.241 29.916 30.300 -0.238 0.000 0.856 51 R HN 0.172 nan 8.270 nan 0.000 0.436 52 T N 0.798 115.330 114.554 -0.036 0.000 2.720 52 T HA -0.143 4.204 4.350 -0.006 0.000 0.268 52 T C 1.437 176.140 174.700 0.004 0.000 1.037 52 T CA 1.702 63.805 62.100 0.004 0.000 1.144 52 T CB -0.125 68.742 68.868 -0.001 0.000 0.864 52 T HN 0.450 nan 8.240 nan 0.000 0.444 53 E N 0.421 120.614 120.200 -0.011 0.000 2.077 53 E HA -0.098 4.248 4.350 -0.006 0.000 0.193 53 E C 2.490 179.079 176.600 -0.019 0.000 0.989 53 E CA 1.359 57.752 56.400 -0.011 0.000 0.800 53 E CB -0.228 29.464 29.700 -0.014 0.000 0.746 53 E HN 0.363 nan 8.360 nan 0.000 0.452 54 T N 0.801 115.336 114.554 -0.031 0.000 2.720 54 T HA -0.134 4.212 4.350 -0.006 0.000 0.268 54 T C 2.056 176.716 174.700 -0.066 0.000 1.037 54 T CA 1.102 63.169 62.100 -0.055 0.000 1.144 54 T CB -0.165 68.662 68.868 -0.069 0.000 0.864 54 T HN -0.018 nan 8.240 nan 0.000 0.444 55 V N 1.324 121.225 119.914 -0.023 0.000 2.515 55 V HA -0.167 3.949 4.120 -0.006 0.000 0.250 55 V C 2.550 178.659 176.094 0.025 0.000 1.058 55 V CA 1.482 63.790 62.300 0.014 0.000 1.064 55 V CB -0.654 31.243 31.823 0.123 0.000 0.675 55 V HN 0.504 nan 8.190 nan 0.000 0.461 56 Q N -0.115 119.695 119.800 0.016 0.000 2.084 56 Q HA -0.254 4.082 4.340 -0.006 0.000 0.202 56 Q C 2.391 178.400 176.000 0.015 0.000 0.978 56 Q CA 1.839 57.654 55.803 0.019 0.000 0.844 56 Q CB -0.214 28.531 28.738 0.012 0.000 0.898 56 Q HN 0.567 nan 8.270 nan 0.000 0.426 57 K N 0.740 121.137 120.400 -0.004 0.000 2.057 57 K HA -0.133 4.183 4.320 -0.006 0.000 0.207 57 K C 1.900 178.496 176.600 -0.007 0.000 1.049 57 K CA 0.976 57.257 56.287 -0.010 0.000 0.931 57 K CB -0.007 32.476 32.500 -0.028 0.000 0.714 57 K HN 0.170 nan 8.250 nan 0.000 0.440 58 L N -0.049 121.154 121.223 -0.033 0.000 2.217 58 L HA -0.088 4.249 4.340 -0.006 0.000 0.211 58 L C 0.738 177.668 176.870 0.100 0.000 1.107 58 L CA 0.259 55.088 54.840 -0.019 0.000 0.783 58 L CB 0.240 42.165 42.059 -0.224 0.000 0.919 58 L HN 0.218 nan 8.230 nan 0.000 0.442 59 c N -0.010 118.649 118.600 0.098 0.000 3.495 59 c HA 0.243 4.810 4.570 -0.006 0.000 0.201 59 c C -0.965 173.180 174.090 0.092 0.000 1.408 59 c CA -0.923 55.480 56.329 0.122 0.000 1.367 59 c CB 0.268 42.856 42.510 0.130 0.000 1.845 59 c HN 0.183 nan 8.230 nan 0.000 0.500 60 P HA -0.079 nan 4.420 nan 0.000 0.220 60 P C 1.566 178.920 177.300 0.091 0.000 1.148 60 P CA 1.565 64.705 63.100 0.067 0.000 0.803 60 P CB 0.215 31.946 31.700 0.051 0.000 0.782 61 G N -0.555 108.325 108.800 0.132 0.000 2.509 61 G HA2 0.238 4.194 3.960 -0.006 0.000 0.218 61 G HA3 0.238 4.194 3.960 -0.006 0.000 0.218 61 G C 0.693 175.776 174.900 0.306 0.000 1.124 61 G CA 0.669 45.883 45.100 0.190 0.000 0.776 61 G HN 0.690 nan 8.290 nan 0.000 0.547 62 G N -1.900 107.030 108.800 0.216 0.000 2.312 62 G HA2 0.264 4.221 3.960 -0.006 0.000 0.347 62 G HA3 0.264 4.221 3.960 -0.006 0.000 0.347 62 G C -0.323 174.524 174.900 -0.088 0.000 1.564 62 G CA -0.197 44.963 45.100 0.100 0.000 0.981 62 G HN 0.079 nan 8.290 nan 0.000 0.678 63 Q N -0.481 119.237 119.800 -0.136 0.000 2.431 63 Q HA 0.409 4.745 4.340 -0.006 0.000 0.244 63 Q C 1.388 177.273 176.000 -0.191 0.000 0.880 63 Q CA 0.346 56.076 55.803 -0.120 0.000 0.954 63 Q CB 0.634 29.350 28.738 -0.037 0.000 1.105 63 Q HN 0.569 nan 8.270 nan 0.000 0.558 64 L N 2.147 123.246 121.223 -0.206 0.000 2.439 64 L HA 0.408 4.744 4.340 -0.006 0.000 0.259 64 L C -2.080 174.647 176.870 -0.239 0.000 1.129 64 L CA -2.252 52.504 54.840 -0.140 0.000 0.803 64 L CB 0.284 42.339 42.059 -0.006 0.000 1.161 64 L HN -0.068 nan 8.230 nan 0.000 0.462 65 P HA 0.069 nan 4.420 nan 0.000 0.268 65 P C -0.719 176.672 177.300 0.151 0.000 1.204 65 P CA -0.051 62.968 63.100 -0.134 0.000 0.768 65 P CB 0.204 31.737 31.700 -0.278 0.000 0.842 66 F N 1.498 121.607 119.950 0.266 0.000 2.459 66 F HA 0.128 4.650 4.527 -0.007 0.000 0.346 66 F C 1.212 177.237 175.800 0.376 0.000 1.128 66 F CA -0.237 57.922 58.000 0.265 0.000 1.268 66 F CB -0.241 38.832 39.000 0.121 0.000 1.161 66 F HN 0.087 nan 8.300 nan 0.000 0.583 67 L N 3.543 125.037 121.223 0.451 0.000 2.485 67 L HA 0.032 4.369 4.340 -0.006 0.000 0.275 67 L C -0.157 176.694 176.870 -0.032 0.000 1.207 67 L CA -0.389 54.520 54.840 0.114 0.000 0.855 67 L CB 0.098 42.109 42.059 -0.079 0.000 1.114 67 L HN 0.362 nan 8.230 nan 0.000 0.485 68 L N 2.735 123.937 121.223 -0.035 0.000 2.418 68 L HA 0.265 4.601 4.340 -0.006 0.000 0.265 68 L C -0.179 176.548 176.870 -0.239 0.000 1.143 68 L CA 0.186 54.990 54.840 -0.060 0.000 0.809 68 L CB 0.270 42.402 42.059 0.122 0.000 1.124 68 L HN 0.206 nan 8.230 nan 0.000 0.456 69 Y N -0.193 120.138 120.300 0.053 0.000 2.298 69 Y HA 0.302 4.850 4.550 -0.004 0.000 0.329 69 Y C 1.468 177.382 175.900 0.024 0.000 1.293 69 Y CA 0.163 58.274 58.100 0.019 0.000 1.388 69 Y CB 0.447 38.911 38.460 0.006 0.000 1.309 69 Y HN 0.703 nan 8.280 nan 0.000 0.544 70 G N -0.216 108.689 108.800 0.175 0.000 2.440 70 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.218 70 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.218 70 G C 1.366 176.319 174.900 0.088 0.000 1.154 70 G CA 1.485 46.646 45.100 0.101 0.000 0.767 70 G HN 0.728 nan 8.290 nan 0.000 0.552 71 T N -1.630 112.975 114.554 0.085 0.000 3.129 71 T HA 0.235 4.581 4.350 -0.006 0.000 0.251 71 T C 0.693 175.413 174.700 0.034 0.000 1.117 71 T CA 0.069 62.194 62.100 0.042 0.000 1.034 71 T CB 0.202 69.081 68.868 0.018 0.000 0.968 71 T HN 0.390 nan 8.240 nan 0.000 0.526 72 E N 2.045 122.294 120.200 0.082 0.000 2.338 72 E HA 0.339 4.685 4.350 -0.006 0.000 0.272 72 E C 0.422 176.994 176.600 -0.046 0.000 1.029 72 E CA -0.701 55.742 56.400 0.072 0.000 0.872 72 E CB 1.059 30.866 29.700 0.178 0.000 1.015 72 E HN 0.373 nan 8.360 nan 0.000 0.417 73 V N 2.318 122.181 119.914 -0.084 0.000 3.185 73 V HA 0.076 4.192 4.120 -0.006 0.000 0.305 73 V C 0.390 176.407 176.094 -0.129 0.000 1.090 73 V CA 0.103 62.270 62.300 -0.221 0.000 1.107 73 V CB 0.941 32.692 31.823 -0.120 0.000 1.061 73 V HN 0.847 nan 8.190 nan 0.000 0.480 74 H N -0.262 118.844 119.070 0.059 0.000 2.533 74 H HA 0.186 4.739 4.556 -0.006 0.000 0.271 74 H C 0.641 176.002 175.328 0.055 0.000 1.000 74 H CA 0.199 56.288 56.048 0.068 0.000 1.149 74 H CB -0.091 29.706 29.762 0.058 0.000 1.375 74 H HN 0.781 nan 8.280 nan 0.000 0.582 75 T N 1.237 115.856 114.554 0.107 0.000 2.940 75 T HA 0.009 4.355 4.350 -0.006 0.000 0.309 75 T C 0.174 174.918 174.700 0.074 0.000 1.056 75 T CA 0.253 62.397 62.100 0.072 0.000 1.137 75 T CB 0.615 69.508 68.868 0.042 0.000 0.976 75 T HN 0.298 nan 8.240 nan 0.000 0.547 76 D N 2.027 122.456 120.400 0.048 0.000 2.381 76 D HA 0.152 4.789 4.640 -0.006 0.000 0.245 76 D C -0.717 175.585 176.300 0.005 0.000 1.297 76 D CA -0.404 53.614 54.000 0.030 0.000 0.931 76 D CB 0.595 41.404 40.800 0.016 0.000 1.334 76 D HN 0.316 nan 8.370 nan 0.000 0.535 77 T N 2.669 117.227 114.554 0.006 0.000 2.794 77 T HA 0.235 4.581 4.350 -0.006 0.000 0.296 77 T C 0.150 174.834 174.700 -0.027 0.000 0.949 77 T CA -0.394 61.703 62.100 -0.005 0.000 1.101 77 T CB 0.438 69.307 68.868 0.002 0.000 0.905 77 T HN 0.196 nan 8.240 nan 0.000 0.516 78 N N 2.962 121.639 118.700 -0.038 0.000 2.558 78 N HA 0.179 4.915 4.740 -0.006 0.000 0.242 78 N C 0.872 176.354 175.510 -0.046 0.000 0.979 78 N CA -0.485 52.524 53.050 -0.068 0.000 0.931 78 N CB 0.878 39.312 38.487 -0.088 0.000 1.122 78 N HN 0.472 nan 8.380 nan 0.000 0.508 79 K N 2.451 122.821 120.400 -0.051 0.000 2.209 79 K HA -0.004 4.312 4.320 -0.006 0.000 0.204 79 K C 1.494 178.104 176.600 0.018 0.000 1.048 79 K CA 1.090 57.367 56.287 -0.016 0.000 0.940 79 K CB 0.374 32.855 32.500 -0.031 0.000 0.729 79 K HN 0.549 nan 8.250 nan 0.000 0.451 80 I N 0.935 121.487 120.570 -0.030 0.000 2.353 80 I HA -0.217 3.949 4.170 -0.006 0.000 0.248 80 I C 2.630 178.805 176.117 0.098 0.000 1.119 80 I CA 1.048 62.367 61.300 0.032 0.000 1.417 80 I CB -0.307 37.656 38.000 -0.060 0.000 1.078 80 I HN 0.252 nan 8.210 nan 0.000 0.421 81 E N 1.790 122.005 120.200 0.026 0.000 2.058 81 E HA -0.272 4.075 4.350 -0.006 0.000 0.194 81 E C 1.975 178.595 176.600 0.034 0.000 0.997 81 E CA 1.663 58.077 56.400 0.023 0.000 0.801 81 E CB 0.001 29.695 29.700 -0.009 0.000 0.746 81 E HN 0.509 nan 8.360 nan 0.000 0.450 82 E N -0.322 119.905 120.200 0.044 0.000 2.110 82 E HA -0.186 4.160 4.350 -0.006 0.000 0.193 82 E C 1.949 178.587 176.600 0.063 0.000 0.988 82 E CA 1.031 57.457 56.400 0.043 0.000 0.804 82 E CB -0.295 29.432 29.700 0.045 0.000 0.745 82 E HN 0.319 nan 8.360 nan 0.000 0.458 83 F N 1.733 121.667 119.950 -0.027 0.000 2.102 83 F HA -0.167 4.356 4.527 -0.007 0.000 0.298 83 F C 1.956 177.735 175.800 -0.035 0.000 1.105 83 F CA 1.301 59.286 58.000 -0.025 0.000 1.239 83 F CB -0.226 38.762 39.000 -0.020 0.000 0.991 83 F HN -0.108 nan 8.300 nan 0.000 0.474 84 L N 0.009 121.168 121.223 -0.107 0.000 2.083 84 L HA -0.191 4.146 4.340 -0.006 0.000 0.209 84 L C 2.419 179.143 176.870 -0.244 0.000 1.083 84 L CA 1.728 56.432 54.840 -0.228 0.000 0.752 84 L CB -0.809 41.222 42.059 -0.048 0.000 0.899 84 L HN 0.178 nan 8.230 nan 0.000 0.433 85 E N 0.624 120.738 120.200 -0.142 0.000 2.106 85 E HA -0.184 4.163 4.350 -0.006 0.000 0.192 85 E C 2.097 178.616 176.600 -0.135 0.000 0.984 85 E CA 1.437 57.773 56.400 -0.107 0.000 0.806 85 E CB -0.031 29.640 29.700 -0.048 0.000 0.750 85 E HN 0.366 nan 8.360 nan 0.000 0.458 86 A N 0.163 122.877 122.820 -0.176 0.000 1.897 86 A HA -0.069 4.247 4.320 -0.006 0.000 0.215 86 A C 2.396 179.845 177.584 -0.225 0.000 1.181 86 A CA 1.880 53.819 52.037 -0.164 0.000 0.620 86 A CB -0.678 18.238 19.000 -0.140 0.000 0.821 86 A HN 0.340 nan 8.150 nan 0.000 0.443 87 V N -2.892 116.781 119.914 -0.401 0.000 2.685 87 V HA 0.271 4.387 4.120 -0.006 0.000 0.244 87 V C 1.023 176.935 176.094 -0.304 0.000 1.054 87 V CA 0.459 62.531 62.300 -0.380 0.000 1.076 87 V CB -0.680 30.786 31.823 -0.595 0.000 0.725 87 V HN 0.294 nan 8.190 nan 0.000 0.467 88 L N 3.506 124.474 121.223 -0.424 0.000 2.422 88 L HA 0.422 4.759 4.340 -0.006 0.000 0.256 88 L C 0.008 176.748 176.870 -0.217 0.000 1.202 88 L CA -0.273 54.156 54.840 -0.686 0.000 1.119 88 L CB -0.313 41.116 42.059 -1.049 0.000 1.383 88 L HN 0.638 nan 8.230 nan 0.000 0.411 89 C N -0.171 119.156 119.300 0.045 0.000 2.973 89 C HA 0.803 5.259 4.460 -0.006 0.000 0.329 89 C C -2.605 172.475 174.990 0.151 0.000 1.327 89 C CA -2.599 56.467 59.018 0.080 0.000 1.632 89 C CB 1.852 29.596 27.740 0.006 0.000 2.098 89 C HN 0.275 nan 8.230 nan 0.000 0.469 90 P HA 0.207 nan 4.420 nan 0.000 0.269 90 P C -1.624 175.701 177.300 0.042 0.000 1.209 90 P CA -0.364 62.771 63.100 0.059 0.000 0.776 90 P CB 0.235 31.958 31.700 0.038 0.000 0.876 91 P HA 0.084 nan 4.420 nan 0.000 0.235 91 P C 1.335 178.609 177.300 -0.042 0.000 1.177 91 P CA 0.721 63.819 63.100 -0.004 0.000 0.785 91 P CB 0.368 32.059 31.700 -0.015 0.000 0.885 92 R N -1.187 119.275 120.500 -0.064 0.000 2.148 92 R HA -0.035 4.302 4.340 -0.006 0.000 0.227 92 R C 0.077 176.082 176.300 -0.491 0.000 1.103 92 R CA 1.087 57.022 56.100 -0.276 0.000 0.983 92 R CB -0.036 30.063 30.300 -0.335 0.000 0.874 92 R HN 0.179 nan 8.270 nan 0.000 0.451 93 Y N -0.859 119.432 120.300 -0.016 0.000 2.576 93 Y HA 0.429 4.975 4.550 -0.006 0.000 0.346 93 Y C -2.265 173.633 175.900 -0.005 0.000 1.018 93 Y CA -3.267 54.826 58.100 -0.012 0.000 1.050 93 Y CB 1.628 40.077 38.460 -0.019 0.000 1.280 93 Y HN -0.052 nan 8.280 nan 0.000 0.474 94 P HA 0.118 nan 4.420 nan 0.000 0.279 94 P C -1.031 176.324 177.300 0.091 0.000 1.239 94 P CA -0.606 62.555 63.100 0.101 0.000 0.789 94 P CB 1.313 33.066 31.700 0.088 0.000 0.933 95 K N 3.044 123.481 120.400 0.063 0.000 2.350 95 K HA 0.145 4.461 4.320 -0.006 0.000 0.279 95 K C 0.411 177.036 176.600 0.042 0.000 1.027 95 K CA -0.134 56.179 56.287 0.043 0.000 0.969 95 K CB 0.063 32.584 32.500 0.034 0.000 0.954 95 K HN 0.435 nan 8.250 nan 0.000 0.474 96 L N 3.037 124.278 121.223 0.031 0.000 2.701 96 L HA 0.248 4.585 4.340 -0.006 0.000 0.238 96 L C 0.635 177.521 176.870 0.026 0.000 1.106 96 L CA -0.420 54.438 54.840 0.031 0.000 0.898 96 L CB 0.407 42.483 42.059 0.028 0.000 1.188 96 L HN 0.699 nan 8.230 nan 0.000 0.508 97 A N 1.376 124.209 122.820 0.021 0.000 2.511 97 A HA 0.473 4.789 4.320 -0.006 0.000 0.242 97 A C 0.759 178.361 177.584 0.030 0.000 1.069 97 A CA 0.146 52.195 52.037 0.021 0.000 0.763 97 A CB 0.107 19.116 19.000 0.015 0.000 1.001 97 A HN 0.263 nan 8.150 nan 0.000 0.498 98 A N 1.838 124.678 122.820 0.033 0.000 2.466 98 A HA 0.399 4.715 4.320 -0.006 0.000 0.238 98 A C 1.060 178.667 177.584 0.039 0.000 1.074 98 A CA 0.009 52.072 52.037 0.044 0.000 0.774 98 A CB -0.056 18.974 19.000 0.049 0.000 1.015 98 A HN 0.936 nan 8.150 nan 0.000 0.498 99 L N 0.842 122.092 121.223 0.045 0.000 2.249 99 L HA 0.059 4.395 4.340 -0.006 0.000 0.207 99 L C 0.497 177.392 176.870 0.041 0.000 1.090 99 L CA 0.387 55.250 54.840 0.038 0.000 0.802 99 L CB -0.360 41.721 42.059 0.037 0.000 0.947 99 L HN 0.618 nan 8.230 nan 0.000 0.453 100 N N 1.107 119.841 118.700 0.057 0.000 2.422 100 N HA 0.166 4.902 4.740 -0.006 0.000 0.266 100 N C -1.872 173.672 175.510 0.055 0.000 1.007 100 N CA -1.215 51.876 53.050 0.067 0.000 0.941 100 N CB 1.791 40.343 38.487 0.110 0.000 1.115 100 N HN -0.149 nan 8.380 nan 0.000 0.492 101 P HA -0.110 nan 4.420 nan 0.000 0.218 101 P C 0.664 177.953 177.300 -0.019 0.000 1.148 101 P CA 1.278 64.384 63.100 0.010 0.000 0.822 101 P CB 0.478 32.182 31.700 0.007 0.000 0.784 102 E N -0.534 119.655 120.200 -0.018 0.000 2.204 102 E HA -0.117 4.230 4.350 -0.006 0.000 0.195 102 E C 2.050 178.472 176.600 -0.296 0.000 0.990 102 E CA 1.197 57.513 56.400 -0.140 0.000 0.821 102 E CB -0.906 28.745 29.700 -0.082 0.000 0.750 102 E HN 0.199 nan 8.360 nan 0.000 0.477 103 S N 0.931 116.581 115.700 -0.083 0.000 2.400 103 S HA -0.117 4.350 4.470 -0.006 0.000 0.232 103 S C 1.392 175.943 174.600 -0.081 0.000 1.025 103 S CA 0.972 59.151 58.200 -0.035 0.000 0.993 103 S CB -0.198 63.076 63.200 0.124 0.000 0.808 103 S HN 0.304 nan 8.310 nan 0.000 0.478 104 N N 0.866 119.529 118.700 -0.063 0.000 2.467 104 N HA 0.011 4.747 4.740 -0.006 0.000 0.184 104 N C 1.396 176.871 175.510 -0.058 0.000 1.106 104 N CA 1.213 54.239 53.050 -0.040 0.000 0.892 104 N CB 0.037 38.513 38.487 -0.017 0.000 0.969 104 N HN 0.673 nan 8.380 nan 0.000 0.454 105 T N -3.766 110.721 114.554 -0.112 0.000 3.004 105 T HA 0.418 4.765 4.350 -0.006 0.000 0.266 105 T C 0.686 175.290 174.700 -0.159 0.000 0.986 105 T CA -0.420 61.618 62.100 -0.103 0.000 0.902 105 T CB 0.265 69.084 68.868 -0.082 0.000 1.118 105 T HN 0.069 nan 8.240 nan 0.000 0.522 106 A N 1.022 123.676 122.820 -0.276 0.000 2.524 106 A HA 0.545 4.861 4.320 -0.006 0.000 0.250 106 A C 1.743 179.234 177.584 -0.156 0.000 1.078 106 A CA 0.356 52.193 52.037 -0.333 0.000 0.761 106 A CB -1.133 17.527 19.000 -0.567 0.000 1.012 106 A HN 1.521 nan 8.150 nan 0.000 0.500 107 G N 1.479 110.210 108.800 -0.115 0.000 2.168 107 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.263 107 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.263 107 G C 0.778 175.646 174.900 -0.053 0.000 0.977 107 G CA 0.538 45.602 45.100 -0.060 0.000 0.659 107 G HN 0.761 nan 8.290 nan 0.000 0.533 108 L N 0.838 122.018 121.223 -0.072 0.000 2.201 108 L HA -0.011 4.325 4.340 -0.006 0.000 0.212 108 L C 2.575 179.326 176.870 -0.198 0.000 1.105 108 L CA 1.920 56.726 54.840 -0.058 0.000 0.775 108 L CB -0.245 41.818 42.059 0.006 0.000 0.913 108 L HN 0.553 nan 8.230 nan 0.000 0.440 109 D N -0.440 119.763 120.400 -0.327 0.000 2.340 109 D HA -0.106 4.531 4.640 -0.006 0.000 0.220 109 D C 1.902 178.058 176.300 -0.241 0.000 1.039 109 D CA 0.325 53.946 54.000 -0.631 0.000 0.866 109 D CB -0.135 40.358 40.800 -0.511 0.000 0.913 109 D HN 0.322 nan 8.370 nan 0.000 0.523 110 I N -0.412 120.113 120.570 -0.076 0.000 2.315 110 I HA -0.186 3.980 4.170 -0.006 0.000 0.248 110 I C 2.020 178.207 176.117 0.117 0.000 1.117 110 I CA 0.778 62.091 61.300 0.023 0.000 1.404 110 I CB -0.294 37.737 38.000 0.052 0.000 1.071 110 I HN -0.111 nan 8.210 nan 0.000 0.419 111 F N 1.347 121.300 119.950 0.004 0.000 2.234 111 F HA -0.123 4.401 4.527 -0.006 0.000 0.299 111 F C 2.398 178.288 175.800 0.149 0.000 1.087 111 F CA 1.082 59.154 58.000 0.121 0.000 1.340 111 F CB -0.223 38.835 39.000 0.097 0.000 1.031 111 F HN -0.017 nan 8.300 nan 0.000 0.500 112 A N -0.175 122.718 122.820 0.122 0.000 1.872 112 A HA -0.111 4.205 4.320 -0.006 0.000 0.214 112 A C 2.222 179.815 177.584 0.015 0.000 1.187 112 A CA 1.166 53.253 52.037 0.084 0.000 0.614 112 A CB -0.424 18.679 19.000 0.171 0.000 0.826 112 A HN 0.118 nan 8.150 nan 0.000 0.442 113 K N -0.411 119.992 120.400 0.004 0.000 2.063 113 K HA -0.133 4.183 4.320 -0.006 0.000 0.208 113 K C 1.602 178.200 176.600 -0.003 0.000 1.048 113 K CA 1.390 57.672 56.287 -0.008 0.000 0.928 113 K CB -1.070 31.413 32.500 -0.028 0.000 0.713 113 K HN 0.541 nan 8.250 nan 0.000 0.442 114 F N 2.082 121.937 119.950 -0.158 0.000 2.091 114 F HA -0.251 4.269 4.527 -0.011 0.000 0.299 114 F C 2.024 177.709 175.800 -0.192 0.000 1.103 114 F CA 1.707 59.599 58.000 -0.180 0.000 1.228 114 F CB -0.600 38.215 39.000 -0.307 0.000 0.984 114 F HN -0.047 nan 8.300 nan 0.000 0.477 115 S N 0.788 116.177 115.700 -0.518 0.000 2.359 115 S HA -0.226 4.240 4.470 -0.006 0.000 0.224 115 S C 2.369 176.752 174.600 -0.361 0.000 1.035 115 S CA 1.360 59.208 58.200 -0.586 0.000 1.018 115 S CB -1.122 61.879 63.200 -0.332 0.000 0.876 115 S HN 0.606 nan 8.310 nan 0.000 0.448 116 A N 0.650 123.361 122.820 -0.181 0.000 1.883 116 A HA -0.160 4.156 4.320 -0.006 0.000 0.217 116 A C 2.002 179.537 177.584 -0.081 0.000 1.186 116 A CA 1.871 53.850 52.037 -0.095 0.000 0.624 116 A CB -1.042 17.941 19.000 -0.028 0.000 0.822 116 A HN 0.595 nan 8.150 nan 0.000 0.444 117 Y N -0.402 119.762 120.300 -0.227 0.000 2.145 117 Y HA -0.133 4.411 4.550 -0.010 0.000 0.286 117 Y C 1.950 177.708 175.900 -0.237 0.000 1.145 117 Y CA 1.829 59.804 58.100 -0.208 0.000 1.148 117 Y CB -0.312 38.024 38.460 -0.206 0.000 0.981 117 Y HN 0.231 nan 8.280 nan 0.000 0.507 118 I N 0.150 120.455 120.570 -0.441 0.000 2.876 118 I HA -0.111 4.056 4.170 -0.006 0.000 0.264 118 I C 2.012 177.894 176.117 -0.392 0.000 1.204 118 I CA 1.113 62.087 61.300 -0.544 0.000 1.485 118 I CB -0.284 37.283 38.000 -0.723 0.000 1.103 118 I HN 0.086 nan 8.210 nan 0.000 0.446 119 K N 0.092 120.297 120.400 -0.325 0.000 2.167 119 K HA -0.065 4.251 4.320 -0.006 0.000 0.203 119 K C 0.798 177.296 176.600 -0.170 0.000 1.052 119 K CA 0.177 56.329 56.287 -0.225 0.000 0.956 119 K CB -0.229 32.158 32.500 -0.188 0.000 0.735 119 K HN 0.238 nan 8.250 nan 0.000 0.451 120 N N 0.391 118.991 118.700 -0.166 0.000 2.454 120 N HA -0.070 4.666 4.740 -0.006 0.000 0.260 120 N C 0.389 175.825 175.510 -0.124 0.000 1.218 120 N CA 0.192 53.171 53.050 -0.118 0.000 0.904 120 N CB 0.899 39.331 38.487 -0.092 0.000 1.065 120 N HN 0.005 nan 8.380 nan 0.000 0.462 121 S N 1.587 117.236 115.700 -0.085 0.000 2.523 121 S HA 0.112 4.578 4.470 -0.006 0.000 0.217 121 S C 0.296 174.865 174.600 -0.050 0.000 0.996 121 S CA -0.578 57.578 58.200 -0.073 0.000 0.921 121 S CB -0.211 62.952 63.200 -0.060 0.000 0.829 121 S HN 0.611 nan 8.310 nan 0.000 0.495 122 N N 3.186 121.861 118.700 -0.042 0.000 2.437 122 N HA 0.362 5.098 4.740 -0.006 0.000 0.243 122 N C -2.176 173.322 175.510 -0.019 0.000 1.041 122 N CA -2.162 50.873 53.050 -0.025 0.000 0.940 122 N CB 1.427 39.903 38.487 -0.018 0.000 1.133 122 N HN -0.035 nan 8.380 nan 0.000 0.506 123 P HA -0.110 nan 4.420 nan 0.000 0.218 123 P C 0.644 177.949 177.300 0.009 0.000 1.146 123 P CA 1.040 64.139 63.100 -0.003 0.000 0.813 123 P CB 0.228 31.929 31.700 0.002 0.000 0.778 124 A N -1.636 121.189 122.820 0.007 0.000 2.168 124 A HA -0.046 4.271 4.320 -0.006 0.000 0.215 124 A C 1.710 179.304 177.584 0.017 0.000 1.152 124 A CA 1.060 53.105 52.037 0.013 0.000 0.716 124 A CB -0.978 18.027 19.000 0.009 0.000 0.794 124 A HN 0.095 nan 8.150 nan 0.000 0.465 125 L N -0.889 120.343 121.223 0.015 0.000 2.616 125 L HA 0.186 4.522 4.340 -0.006 0.000 0.229 125 L C 1.723 178.618 176.870 0.041 0.000 1.110 125 L CA 0.785 55.638 54.840 0.021 0.000 0.884 125 L CB -0.860 41.204 42.059 0.009 0.000 1.115 125 L HN 0.439 nan 8.230 nan 0.000 0.481 126 N N 0.125 118.853 118.700 0.047 0.000 2.142 126 N HA -0.190 4.546 4.740 -0.006 0.000 0.186 126 N C 1.414 177.014 175.510 0.149 0.000 1.023 126 N CA 1.535 54.639 53.050 0.091 0.000 0.852 126 N CB 0.192 38.713 38.487 0.057 0.000 0.998 126 N HN 0.174 nan 8.380 nan 0.000 0.424 127 D N -0.210 120.250 120.400 0.099 0.000 2.117 127 D HA -0.081 4.555 4.640 -0.006 0.000 0.198 127 D C 1.275 177.615 176.300 0.066 0.000 0.982 127 D CA 0.898 54.953 54.000 0.091 0.000 0.828 127 D CB -0.422 40.417 40.800 0.066 0.000 0.967 127 D HN 0.326 nan 8.370 nan 0.000 0.464 128 N N 0.131 118.863 118.700 0.053 0.000 2.409 128 N HA 0.012 4.749 4.740 -0.006 0.000 0.179 128 N C 1.962 177.487 175.510 0.025 0.000 1.032 128 N CA 0.117 53.188 53.050 0.034 0.000 0.898 128 N CB -0.080 38.425 38.487 0.030 0.000 0.971 128 N HN 0.236 nan 8.380 nan 0.000 0.441 129 L N 0.789 122.043 121.223 0.052 0.000 2.093 129 L HA -0.063 4.273 4.340 -0.006 0.000 0.208 129 L C 2.362 179.190 176.870 -0.071 0.000 1.085 129 L CA 1.001 55.872 54.840 0.052 0.000 0.755 129 L CB -0.239 41.909 42.059 0.149 0.000 0.904 129 L HN 0.211 nan 8.230 nan 0.000 0.435 130 E N 0.872 121.009 120.200 -0.106 0.000 2.072 130 E HA -0.283 4.064 4.350 -0.006 0.000 0.191 130 E C 2.209 178.674 176.600 -0.225 0.000 0.985 130 E CA 1.134 57.267 56.400 -0.445 0.000 0.801 130 E CB 0.100 29.677 29.700 -0.205 0.000 0.750 130 E HN 0.319 nan 8.360 nan 0.000 0.452 131 K N -0.068 120.293 120.400 -0.065 0.000 2.113 131 K HA -0.148 4.168 4.320 -0.006 0.000 0.208 131 K C 2.027 178.617 176.600 -0.017 0.000 1.047 131 K CA 1.659 57.941 56.287 -0.008 0.000 0.928 131 K CB -0.389 32.121 32.500 0.017 0.000 0.716 131 K HN 0.189 nan 8.250 nan 0.000 0.446 132 G N 1.409 110.183 108.800 -0.043 0.000 2.408 132 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.217 132 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.217 132 G C 1.397 176.265 174.900 -0.052 0.000 1.150 132 G CA 0.708 45.789 45.100 -0.032 0.000 0.776 132 G HN 0.320 nan 8.290 nan 0.000 0.542 133 L N 0.478 121.620 121.223 -0.135 0.000 2.027 133 L HA 0.161 4.497 4.340 -0.006 0.000 0.206 133 L C 2.637 179.493 176.870 -0.024 0.000 1.074 133 L CA 1.361 56.106 54.840 -0.158 0.000 0.745 133 L CB -0.572 41.224 42.059 -0.438 0.000 0.898 133 L HN 0.186 nan 8.230 nan 0.000 0.433 134 L N -0.288 120.951 121.223 0.026 0.000 2.083 134 L HA -0.238 4.099 4.340 -0.006 0.000 0.209 134 L C 2.693 179.688 176.870 0.208 0.000 1.083 134 L CA 1.728 56.707 54.840 0.232 0.000 0.752 134 L CB -0.619 41.581 42.059 0.234 0.000 0.899 134 L HN 0.361 nan 8.230 nan 0.000 0.433 135 K N 0.315 120.770 120.400 0.092 0.000 2.057 135 K HA -0.180 4.136 4.320 -0.006 0.000 0.206 135 K C 2.128 178.728 176.600 0.000 0.000 1.050 135 K CA 1.312 57.625 56.287 0.042 0.000 0.935 135 K CB -0.066 32.448 32.500 0.023 0.000 0.715 135 K HN 0.267 nan 8.250 nan 0.000 0.439 136 A N 1.312 124.134 122.820 0.003 0.000 1.933 136 A HA -0.103 4.213 4.320 -0.006 0.000 0.218 136 A C 2.103 179.675 177.584 -0.021 0.000 1.175 136 A CA 1.140 53.165 52.037 -0.018 0.000 0.628 136 A CB -0.514 18.471 19.000 -0.024 0.000 0.814 136 A HN 0.315 nan 8.150 nan 0.000 0.444 137 L N -0.937 120.307 121.223 0.036 0.000 2.083 137 L HA -0.173 4.163 4.340 -0.006 0.000 0.209 137 L C 2.569 179.313 176.870 -0.209 0.000 1.083 137 L CA 1.752 56.621 54.840 0.048 0.000 0.752 137 L CB -0.290 41.956 42.059 0.311 0.000 0.899 137 L HN 0.332 nan 8.230 nan 0.000 0.433 138 K N 0.046 120.244 120.400 -0.337 0.000 2.097 138 K HA -0.105 4.212 4.320 -0.006 0.000 0.205 138 K C 1.833 178.246 176.600 -0.311 0.000 1.050 138 K CA 1.229 57.139 56.287 -0.628 0.000 0.938 138 K CB -0.322 31.906 32.500 -0.453 0.000 0.718 138 K HN 0.027 nan 8.250 nan 0.000 0.442 139 V N 1.151 120.967 119.914 -0.164 0.000 2.332 139 V HA -0.228 3.888 4.120 -0.006 0.000 0.248 139 V C 2.234 178.280 176.094 -0.079 0.000 1.055 139 V CA 1.742 63.983 62.300 -0.098 0.000 1.038 139 V CB -0.571 31.213 31.823 -0.066 0.000 0.651 139 V HN 0.359 nan 8.190 nan 0.000 0.450 140 L N 0.722 121.891 121.223 -0.090 0.000 2.046 140 L HA -0.175 4.162 4.340 -0.006 0.000 0.208 140 L C 2.069 178.901 176.870 -0.064 0.000 1.077 140 L CA 2.517 57.325 54.840 -0.054 0.000 0.747 140 L CB -0.890 41.141 42.059 -0.047 0.000 0.896 140 L HN 0.413 nan 8.230 nan 0.000 0.432 141 D N -0.866 119.436 120.400 -0.164 0.000 2.123 141 D HA -0.222 4.415 4.640 -0.006 0.000 0.196 141 D C 1.836 178.059 176.300 -0.128 0.000 0.992 141 D CA 1.383 55.275 54.000 -0.179 0.000 0.833 141 D CB -0.014 40.554 40.800 -0.386 0.000 0.954 141 D HN 0.371 nan 8.370 nan 0.000 0.455 142 N N -0.774 117.853 118.700 -0.122 0.000 2.166 142 N HA -0.196 4.541 4.740 -0.006 0.000 0.186 142 N C 1.567 177.059 175.510 -0.030 0.000 1.019 142 N CA 0.729 53.735 53.050 -0.074 0.000 0.856 142 N CB -0.609 37.842 38.487 -0.060 0.000 0.993 142 N HN 0.359 nan 8.380 nan 0.000 0.426 143 Y N 1.405 121.636 120.300 -0.116 0.000 2.181 143 Y HA -0.020 4.526 4.550 -0.007 0.000 0.288 143 Y C 2.086 177.915 175.900 -0.118 0.000 1.146 143 Y CA 1.191 59.228 58.100 -0.106 0.000 1.164 143 Y CB -0.360 38.033 38.460 -0.111 0.000 0.982 143 Y HN -0.023 nan 8.280 nan 0.000 0.515 144 L N -0.694 120.433 121.223 -0.160 0.000 2.217 144 L HA -0.126 4.210 4.340 -0.006 0.000 0.211 144 L C 2.336 179.083 176.870 -0.205 0.000 1.107 144 L CA 1.656 56.355 54.840 -0.235 0.000 0.783 144 L CB -0.583 41.369 42.059 -0.180 0.000 0.919 144 L HN 0.347 nan 8.230 nan 0.000 0.442 145 T N -5.386 109.075 114.554 -0.154 0.000 3.057 145 T HA 0.090 4.436 4.350 -0.006 0.000 0.254 145 T C 0.921 175.544 174.700 -0.128 0.000 1.094 145 T CA -0.136 61.892 62.100 -0.119 0.000 1.088 145 T CB 0.044 68.867 68.868 -0.076 0.000 0.934 145 T HN 0.012 nan 8.240 nan 0.000 0.497 146 S N 3.828 119.429 115.700 -0.164 0.000 2.489 146 S HA 0.448 4.914 4.470 -0.006 0.000 0.277 146 S C -2.563 171.921 174.600 -0.194 0.000 1.230 146 S CA -1.078 57.032 58.200 -0.150 0.000 1.053 146 S CB 0.939 64.066 63.200 -0.122 0.000 0.955 146 S HN 0.282 nan 8.310 nan 0.000 0.488 147 P HA 0.093 nan 4.420 nan 0.000 0.265 147 P C -0.368 176.850 177.300 -0.137 0.000 1.193 147 P CA -0.080 62.944 63.100 -0.127 0.000 0.765 147 P CB 0.294 31.945 31.700 -0.080 0.000 0.823 148 L N 5.823 126.958 121.223 -0.147 0.000 2.472 148 L HA 0.113 4.450 4.340 -0.006 0.000 0.260 148 L C -0.909 175.928 176.870 -0.055 0.000 1.209 148 L CA -1.564 53.211 54.840 -0.108 0.000 0.817 148 L CB -0.195 41.804 42.059 -0.100 0.000 1.106 148 L HN 0.295 nan 8.230 nan 0.000 0.479 149 P HA -0.217 nan 4.420 nan 0.000 0.216 149 P C 1.235 178.525 177.300 -0.016 0.000 1.153 149 P CA 1.036 64.128 63.100 -0.015 0.000 0.858 149 P CB 0.076 31.776 31.700 0.000 0.000 0.789 150 E N 0.291 120.482 120.200 -0.014 0.000 2.267 150 E HA -0.223 4.123 4.350 -0.006 0.000 0.197 150 E C 1.169 177.757 176.600 -0.019 0.000 0.998 150 E CA 1.140 57.533 56.400 -0.012 0.000 0.830 150 E CB -0.123 29.573 29.700 -0.007 0.000 0.751 150 E HN 0.413 nan 8.360 nan 0.000 0.491 151 E N 0.359 120.540 120.200 -0.031 0.000 2.474 151 E HA 0.020 4.366 4.350 -0.006 0.000 0.195 151 E C 0.882 177.463 176.600 -0.032 0.000 1.039 151 E CA 0.058 56.437 56.400 -0.035 0.000 0.881 151 E CB 0.612 30.281 29.700 -0.052 0.000 0.970 151 E HN 0.118 nan 8.360 nan 0.000 0.486 152 V N 0.065 119.963 119.914 -0.027 0.000 3.178 152 V HA -0.027 4.090 4.120 -0.006 0.000 0.306 152 V C 0.582 176.664 176.094 -0.019 0.000 1.107 152 V CA -0.584 61.702 62.300 -0.023 0.000 1.195 152 V CB 0.582 32.394 31.823 -0.018 0.000 0.993 152 V HN -0.118 nan 8.190 nan 0.000 0.493 162 V N 1.043 120.931 119.914 -0.043 0.000 2.483 162 V HA 0.707 4.823 4.120 -0.006 0.000 0.295 162 V C 0.884 176.940 176.094 -0.063 0.000 1.035 162 V CA -0.635 61.634 62.300 -0.052 0.000 0.896 162 V CB 1.730 33.528 31.823 -0.042 0.000 0.986 162 V HN 0.928 nan 8.190 nan 0.000 0.447 163 S N 2.775 118.425 115.700 -0.084 0.000 2.565 163 S HA 0.208 4.674 4.470 -0.006 0.000 0.276 163 S C 0.522 175.069 174.600 -0.088 0.000 1.326 163 S CA -0.117 58.025 58.200 -0.098 0.000 1.045 163 S CB 0.855 63.971 63.200 -0.141 0.000 0.918 163 S HN 0.802 nan 8.310 nan 0.000 0.505 164 Q N 1.558 121.308 119.800 -0.084 0.000 2.217 164 Q HA 0.127 4.463 4.340 -0.006 0.000 0.217 164 Q C 0.362 176.301 176.000 -0.103 0.000 0.844 164 Q CA -0.319 55.436 55.803 -0.081 0.000 0.957 164 Q CB 0.467 29.168 28.738 -0.063 0.000 1.127 164 Q HN 0.713 nan 8.270 nan 0.000 0.503 165 R N 0.259 120.691 120.500 -0.114 0.000 2.738 165 R HA 0.122 4.459 4.340 -0.006 0.000 0.268 165 R C 0.296 176.478 176.300 -0.197 0.000 1.062 165 R CA -0.006 56.016 56.100 -0.130 0.000 1.158 165 R CB 0.675 30.913 30.300 -0.103 0.000 1.046 165 R HN -0.124 nan 8.270 nan 0.000 0.493 166 K N 0.442 120.649 120.400 -0.321 0.000 2.186 166 K HA 0.090 4.406 4.320 -0.006 0.000 0.202 166 K C -0.108 176.132 176.600 -0.601 0.000 1.052 166 K CA 0.929 56.834 56.287 -0.636 0.000 0.965 166 K CB 0.077 31.882 32.500 -1.158 0.000 0.746 166 K HN 0.346 nan 8.250 nan 0.000 0.457 167 F N -0.854 119.141 119.950 0.076 0.000 2.782 167 F HA 0.241 4.763 4.527 -0.007 0.000 0.366 167 F C 1.368 177.137 175.800 -0.051 0.000 1.171 167 F CA -1.071 57.011 58.000 0.136 0.000 1.064 167 F CB 0.062 39.173 39.000 0.185 0.000 1.449 167 F HN -0.351 nan 8.300 nan 0.000 0.520 168 L N 0.036 121.351 121.223 0.153 0.000 2.042 168 L HA -0.201 4.135 4.340 -0.006 0.000 0.210 168 L C 1.148 178.088 176.870 0.116 0.000 1.076 168 L CA 2.033 56.901 54.840 0.047 0.000 0.749 168 L CB -0.231 41.880 42.059 0.088 0.000 0.893 168 L HN 0.631 nan 8.230 nan 0.000 0.432 169 D N -1.644 118.837 120.400 0.135 0.000 2.433 169 D HA 0.281 4.917 4.640 -0.006 0.000 0.211 169 D C 0.416 176.761 176.300 0.075 0.000 1.114 169 D CA 0.674 54.740 54.000 0.109 0.000 0.837 169 D CB 0.782 41.649 40.800 0.112 0.000 0.984 169 D HN 0.308 nan 8.370 nan 0.000 0.505 170 G N -0.319 108.532 108.800 0.085 0.000 2.332 170 G HA2 -0.131 3.826 3.960 -0.006 0.000 0.265 170 G HA3 -0.131 3.826 3.960 -0.006 0.000 0.265 170 G C -0.343 174.629 174.900 0.120 0.000 1.329 170 G CA -0.578 44.563 45.100 0.068 0.000 0.949 170 G HN -0.029 nan 8.290 nan 0.000 0.476 171 N N 1.036 119.804 118.700 0.113 0.000 2.336 171 N HA 0.168 4.904 4.740 -0.006 0.000 0.189 171 N C -0.246 175.474 175.510 0.350 0.000 1.113 171 N CA 0.546 53.672 53.050 0.127 0.000 0.858 171 N CB 0.556 39.065 38.487 0.037 0.000 0.970 171 N HN 0.428 nan 8.380 nan 0.000 0.471 172 E N 0.491 120.895 120.200 0.341 0.000 2.195 172 E HA 0.306 4.653 4.350 -0.006 0.000 0.271 172 E C 0.062 176.765 176.600 0.171 0.000 0.923 172 E CA -0.712 55.850 56.400 0.270 0.000 0.790 172 E CB 2.209 31.991 29.700 0.137 0.000 1.155 172 E HN 0.042 nan 8.360 nan 0.000 0.402 173 L N 1.915 123.053 121.223 -0.142 0.000 2.490 173 L HA 0.095 4.431 4.340 -0.006 0.000 0.274 173 L C 1.038 177.861 176.870 -0.079 0.000 1.201 173 L CA 0.456 55.093 54.840 -0.337 0.000 0.869 173 L CB 0.102 41.890 42.059 -0.451 0.000 1.123 173 L HN 0.624 nan 8.230 nan 0.000 0.484 174 T N -0.941 113.590 114.554 -0.039 0.000 2.883 174 T HA 0.442 4.789 4.350 -0.006 0.000 0.284 174 T C 1.102 175.807 174.700 0.008 0.000 1.041 174 T CA -0.979 61.127 62.100 0.010 0.000 1.007 174 T CB 0.938 69.832 68.868 0.043 0.000 1.220 174 T HN 0.392 nan 8.240 nan 0.000 0.552 175 L N 0.400 121.634 121.223 0.017 0.000 2.131 175 L HA -0.020 4.317 4.340 -0.006 0.000 0.210 175 L C 3.190 180.070 176.870 0.017 0.000 1.092 175 L CA 1.595 56.443 54.840 0.014 0.000 0.759 175 L CB -1.013 41.053 42.059 0.011 0.000 0.903 175 L HN 0.933 nan 8.230 nan 0.000 0.435 176 A N 0.105 122.941 122.820 0.026 0.000 1.908 176 A HA -0.235 4.081 4.320 -0.006 0.000 0.218 176 A C 1.954 179.571 177.584 0.055 0.000 1.181 176 A CA 1.971 54.028 52.037 0.032 0.000 0.627 176 A CB -0.486 18.536 19.000 0.037 0.000 0.818 176 A HN 0.418 nan 8.150 nan 0.000 0.445 177 D N -0.289 120.153 120.400 0.071 0.000 2.144 177 D HA -0.127 4.510 4.640 -0.006 0.000 0.200 177 D C 2.043 178.371 176.300 0.047 0.000 0.978 177 D CA 1.494 55.555 54.000 0.101 0.000 0.833 177 D CB -0.493 40.331 40.800 0.040 0.000 0.961 177 D HN 0.477 nan 8.370 nan 0.000 0.470 178 C N 0.956 120.268 119.300 0.019 0.000 2.413 178 C HA -0.137 4.320 4.460 -0.006 0.000 0.277 178 C C 2.548 177.542 174.990 0.007 0.000 1.265 178 C CA 0.625 59.654 59.018 0.018 0.000 1.752 178 C CB -1.304 26.442 27.740 0.010 0.000 1.998 178 C HN 0.400 nan 8.230 nan 0.000 0.489 179 N N 0.668 119.368 118.700 0.001 0.000 2.109 179 N HA -0.087 4.649 4.740 -0.006 0.000 0.188 179 N C 1.520 177.021 175.510 -0.015 0.000 1.034 179 N CA 1.170 54.206 53.050 -0.023 0.000 0.846 179 N CB -0.349 38.125 38.487 -0.022 0.000 1.010 179 N HN 0.318 nan 8.380 nan 0.000 0.425 180 L N 0.352 121.595 121.223 0.033 0.000 2.072 180 L HA 0.154 4.490 4.340 -0.006 0.000 0.205 180 L C 1.961 178.875 176.870 0.073 0.000 1.079 180 L CA 1.292 56.168 54.840 0.061 0.000 0.752 180 L CB -0.666 41.472 42.059 0.132 0.000 0.906 180 L HN 0.279 nan 8.230 nan 0.000 0.436 181 L N -0.370 120.895 121.223 0.070 0.000 2.017 181 L HA -0.142 4.194 4.340 -0.006 0.000 0.208 181 L C -0.154 176.843 176.870 0.211 0.000 1.073 181 L CA 1.337 56.187 54.840 0.016 0.000 0.745 181 L CB -1.805 40.166 42.059 -0.147 0.000 0.894 181 L HN 0.220 nan 8.230 nan 0.000 0.432 182 P HA -0.195 nan 4.420 nan 0.000 0.216 182 P C 1.315 178.695 177.300 0.133 0.000 1.153 182 P CA 1.474 64.712 63.100 0.229 0.000 0.858 182 P CB 0.057 31.783 31.700 0.043 0.000 0.789 183 K N -0.866 119.529 120.400 -0.009 0.000 2.031 183 K HA -0.041 4.275 4.320 -0.006 0.000 0.205 183 K C 2.133 178.778 176.600 0.076 0.000 1.049 183 K CA 0.975 57.189 56.287 -0.121 0.000 0.939 183 K CB -0.756 31.555 32.500 -0.315 0.000 0.717 183 K HN 0.108 nan 8.250 nan 0.000 0.438 184 L N 0.563 121.841 121.223 0.092 0.000 2.046 184 L HA -0.242 4.094 4.340 -0.006 0.000 0.208 184 L C 2.726 179.656 176.870 0.100 0.000 1.077 184 L CA 1.322 56.213 54.840 0.084 0.000 0.747 184 L CB -0.430 41.678 42.059 0.082 0.000 0.896 184 L HN 0.442 nan 8.230 nan 0.000 0.432 185 H N 0.125 119.259 119.070 0.106 0.000 2.353 185 H HA -0.179 4.376 4.556 -0.003 0.000 0.300 185 H C 2.329 177.710 175.328 0.089 0.000 1.090 185 H CA 1.930 58.086 56.048 0.180 0.000 1.327 185 H CB 0.160 30.142 29.762 0.367 0.000 1.383 185 H HN 0.315 nan 8.280 nan 0.000 0.508 186 I N 0.197 120.775 120.570 0.013 0.000 2.226 186 I HA -0.249 3.917 4.170 -0.006 0.000 0.245 186 I C 2.687 178.603 176.117 -0.336 0.000 1.100 186 I CA 0.705 61.951 61.300 -0.090 0.000 1.374 186 I CB -0.133 37.921 38.000 0.091 0.000 1.057 186 I HN 0.083 nan 8.210 nan 0.000 0.413 187 V N 0.281 119.914 119.914 -0.468 0.000 2.287 187 V HA -0.340 3.776 4.120 -0.006 0.000 0.248 187 V C 2.454 178.373 176.094 -0.292 0.000 1.053 187 V CA 1.883 63.697 62.300 -0.810 0.000 1.027 187 V CB -0.705 30.793 31.823 -0.541 0.000 0.646 187 V HN 0.475 nan 8.190 nan 0.000 0.447 188 Q N -0.650 119.068 119.800 -0.137 0.000 2.030 188 Q HA -0.197 4.140 4.340 -0.006 0.000 0.204 188 Q C 2.377 178.351 176.000 -0.044 0.000 0.986 188 Q CA 2.185 57.974 55.803 -0.024 0.000 0.843 188 Q CB -0.316 28.416 28.738 -0.009 0.000 0.904 188 Q HN 0.557 nan 8.270 nan 0.000 0.420 189 V N 0.037 119.854 119.914 -0.163 0.000 2.295 189 V HA -0.224 3.892 4.120 -0.006 0.000 0.246 189 V C 2.276 178.368 176.094 -0.002 0.000 1.049 189 V CA 1.465 63.691 62.300 -0.123 0.000 1.024 189 V CB -0.420 31.277 31.823 -0.210 0.000 0.648 189 V HN 0.177 nan 8.190 nan 0.000 0.447 190 V N -1.225 118.719 119.914 0.051 0.000 2.323 190 V HA -0.248 3.868 4.120 -0.006 0.000 0.244 190 V C 2.511 178.780 176.094 0.292 0.000 1.041 190 V CA 2.086 64.537 62.300 0.251 0.000 1.025 190 V CB -0.675 31.335 31.823 0.313 0.000 0.656 190 V HN 0.627 nan 8.190 nan 0.000 0.451 191 C N -0.246 119.213 119.300 0.265 0.000 2.425 191 C HA -0.151 4.306 4.460 -0.006 0.000 0.277 191 C C 2.789 177.951 174.990 0.286 0.000 1.280 191 C CA 1.372 60.606 59.018 0.361 0.000 1.744 191 C CB -0.871 27.152 27.740 0.473 0.000 1.989 191 C HN 0.596 nan 8.230 nan 0.000 0.491 192 K N 1.240 121.746 120.400 0.177 0.000 2.026 192 K HA -0.215 4.101 4.320 -0.006 0.000 0.208 192 K C 2.121 178.717 176.600 -0.008 0.000 1.048 192 K CA 1.713 58.052 56.287 0.087 0.000 0.929 192 K CB -0.144 32.375 32.500 0.032 0.000 0.713 192 K HN 0.245 nan 8.250 nan 0.000 0.439 193 K N -0.120 120.210 120.400 -0.117 0.000 2.026 193 K HA -0.145 4.171 4.320 -0.006 0.000 0.208 193 K C 1.573 177.873 176.600 -0.500 0.000 1.048 193 K CA 1.742 57.791 56.287 -0.397 0.000 0.929 193 K CB -0.235 31.852 32.500 -0.688 0.000 0.713 193 K HN 0.244 nan 8.250 nan 0.000 0.439 194 Y N -0.558 119.780 120.300 0.064 0.000 2.478 194 Y HA 0.252 4.810 4.550 0.013 0.000 0.261 194 Y C 1.239 177.146 175.900 0.012 0.000 1.127 194 Y CA 0.103 58.219 58.100 0.028 0.000 1.288 194 Y CB 0.695 39.160 38.460 0.007 0.000 1.084 194 Y HN -0.044 nan 8.280 nan 0.000 0.530 195 R N -1.150 119.440 120.500 0.150 0.000 2.541 195 R HA 0.275 4.611 4.340 -0.006 0.000 0.332 195 R C 1.266 177.674 176.300 0.180 0.000 0.951 195 R CA 0.539 56.728 56.100 0.148 0.000 1.136 195 R CB 0.368 30.772 30.300 0.174 0.000 1.449 195 R HN 0.253 nan 8.270 nan 0.000 0.531 196 G N 2.243 111.125 108.800 0.138 0.000 2.203 196 G HA2 -0.331 3.626 3.960 -0.006 0.000 0.263 196 G HA3 -0.331 3.626 3.960 -0.006 0.000 0.263 196 G C -0.099 174.896 174.900 0.159 0.000 1.012 196 G CA 0.747 45.911 45.100 0.108 0.000 0.749 196 G HN 0.358 nan 8.290 nan 0.000 0.512 197 F N 2.471 122.479 119.950 0.097 0.000 2.394 197 F HA 0.674 5.193 4.527 -0.012 0.000 0.340 197 F C 0.667 176.502 175.800 0.059 0.000 1.105 197 F CA 0.118 58.179 58.000 0.103 0.000 1.124 197 F CB 1.506 40.629 39.000 0.206 0.000 1.145 197 F HN 0.299 nan 8.300 nan 0.000 0.505 198 T N 4.044 118.103 114.554 -0.825 0.000 2.906 198 T HA 0.571 4.917 4.350 -0.006 0.000 0.295 198 T C -0.381 173.756 174.700 -0.938 0.000 1.075 198 T CA -0.915 60.825 62.100 -0.600 0.000 1.005 198 T CB 1.363 70.072 68.868 -0.265 0.000 1.136 198 T HN 0.570 nan 8.240 nan 0.000 0.498 199 I N 2.776 123.108 120.570 -0.397 0.000 2.517 199 I HA 0.232 4.398 4.170 -0.006 0.000 0.285 199 I C -2.110 173.891 176.117 -0.193 0.000 1.106 199 I CA -2.061 59.078 61.300 -0.269 0.000 1.402 199 I CB 0.570 38.496 38.000 -0.123 0.000 1.399 199 I HN 0.421 nan 8.210 nan 0.000 0.535 200 P HA -0.054 nan 4.420 nan 0.000 0.264 200 P C 0.549 177.769 177.300 -0.134 0.000 1.183 200 P CA 0.035 62.886 63.100 -0.415 0.000 0.763 200 P CB 0.483 31.724 31.700 -0.763 0.000 0.807 201 E N 2.598 122.702 120.200 -0.159 0.000 2.209 201 E HA -0.208 4.138 4.350 -0.006 0.000 0.196 201 E C 1.824 178.397 176.600 -0.045 0.000 0.993 201 E CA 1.530 57.785 56.400 -0.241 0.000 0.819 201 E CB -0.390 29.154 29.700 -0.260 0.000 0.745 201 E HN 0.510 nan 8.360 nan 0.000 0.477 202 A N 0.616 123.422 122.820 -0.024 0.000 2.067 202 A HA -0.098 4.219 4.320 -0.006 0.000 0.219 202 A C 0.746 178.512 177.584 0.303 0.000 1.158 202 A CA 0.308 52.396 52.037 0.084 0.000 0.661 202 A CB -0.310 18.721 19.000 0.051 0.000 0.801 202 A HN 0.030 nan 8.150 nan 0.000 0.452 203 F N 1.175 121.189 119.950 0.106 0.000 2.652 203 F HA 0.249 4.776 4.527 -0.001 0.000 0.352 203 F C 1.243 177.125 175.800 0.137 0.000 1.259 203 F CA -0.898 57.160 58.000 0.095 0.000 1.249 203 F CB -0.260 38.781 39.000 0.068 0.000 1.628 203 F HN 0.129 nan 8.300 nan 0.000 0.654 204 R N 1.002 121.652 120.500 0.250 0.000 2.092 204 R HA -0.087 4.249 4.340 -0.006 0.000 0.231 204 R C 2.353 178.727 176.300 0.123 0.000 1.119 204 R CA 0.938 57.137 56.100 0.165 0.000 0.970 204 R CB -1.046 29.304 30.300 0.083 0.000 0.864 204 R HN 0.612 nan 8.270 nan 0.000 0.440 205 G N 0.604 109.450 108.800 0.076 0.000 2.459 205 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.217 205 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.217 205 G C 1.582 176.516 174.900 0.057 0.000 1.183 205 G CA 1.117 46.230 45.100 0.021 0.000 0.776 205 G HN 0.183 nan 8.290 nan 0.000 0.552 206 V N 0.462 120.423 119.914 0.077 0.000 2.295 206 V HA -0.213 3.903 4.120 -0.006 0.000 0.246 206 V C 2.571 178.679 176.094 0.023 0.000 1.049 206 V CA 2.024 64.372 62.300 0.079 0.000 1.024 206 V CB -0.737 31.128 31.823 0.069 0.000 0.648 206 V HN 0.438 nan 8.190 nan 0.000 0.447 207 H N -0.148 118.977 119.070 0.092 0.000 2.353 207 H HA -0.130 4.420 4.556 -0.009 0.000 0.300 207 H C 2.565 177.887 175.328 -0.011 0.000 1.090 207 H CA 2.113 58.180 56.048 0.032 0.000 1.327 207 H CB -0.024 29.755 29.762 0.029 0.000 1.383 207 H HN 0.300 nan 8.280 nan 0.000 0.508 208 R N -0.225 120.342 120.500 0.111 0.000 2.075 208 R HA -0.163 4.174 4.340 -0.006 0.000 0.232 208 R C 2.232 178.536 176.300 0.008 0.000 1.126 208 R CA 1.057 57.178 56.100 0.036 0.000 0.963 208 R CB -0.279 30.031 30.300 0.017 0.000 0.858 208 R HN 0.209 nan 8.270 nan 0.000 0.435 209 Y N 1.241 121.474 120.300 -0.112 0.000 2.097 209 Y HA -0.232 4.314 4.550 -0.006 0.000 0.282 209 Y C 1.753 177.530 175.900 -0.206 0.000 1.152 209 Y CA 1.732 59.761 58.100 -0.118 0.000 1.136 209 Y CB -0.516 37.901 38.460 -0.071 0.000 0.975 209 Y HN 0.024 nan 8.280 nan 0.000 0.498 210 L N -1.018 119.971 121.223 -0.390 0.000 2.046 210 L HA -0.240 4.096 4.340 -0.006 0.000 0.208 210 L C 2.522 178.841 176.870 -0.918 0.000 1.077 210 L CA 1.527 55.848 54.840 -0.864 0.000 0.747 210 L CB -0.784 40.861 42.059 -0.690 0.000 0.896 210 L HN 0.120 nan 8.230 nan 0.000 0.432 211 S N 0.092 115.561 115.700 -0.385 0.000 2.359 211 S HA -0.158 4.309 4.470 -0.006 0.000 0.224 211 S C 1.733 176.247 174.600 -0.143 0.000 1.035 211 S CA 1.433 59.528 58.200 -0.176 0.000 1.018 211 S CB -0.389 62.785 63.200 -0.042 0.000 0.876 211 S HN 0.462 nan 8.310 nan 0.000 0.448 212 N N 1.981 120.596 118.700 -0.142 0.000 2.166 212 N HA -0.019 4.717 4.740 -0.006 0.000 0.186 212 N C 1.810 177.349 175.510 0.048 0.000 1.019 212 N CA 1.284 54.295 53.050 -0.064 0.000 0.856 212 N CB -0.615 37.753 38.487 -0.198 0.000 0.993 212 N HN 0.438 nan 8.380 nan 0.000 0.426 213 A N 0.609 123.345 122.820 -0.140 0.000 1.898 213 A HA -0.116 4.200 4.320 -0.006 0.000 0.216 213 A C 1.669 179.148 177.584 -0.174 0.000 1.181 213 A CA 0.912 52.793 52.037 -0.259 0.000 0.620 213 A CB -0.776 17.759 19.000 -0.774 0.000 0.819 213 A HN 0.221 nan 8.150 nan 0.000 0.442 214 Y N -0.242 119.917 120.300 -0.234 0.000 2.421 214 Y HA 0.057 4.603 4.550 -0.007 0.000 0.292 214 Y C 2.604 178.513 175.900 0.016 0.000 1.136 214 Y CA 0.006 58.059 58.100 -0.079 0.000 1.255 214 Y CB -0.998 37.423 38.460 -0.066 0.000 0.991 214 Y HN 0.328 nan 8.280 nan 0.000 0.552 215 A N -0.352 122.553 122.820 0.142 0.000 2.238 215 A HA 0.062 4.379 4.320 -0.006 0.000 0.208 215 A C 1.016 178.665 177.584 0.108 0.000 1.177 215 A CA 0.093 52.196 52.037 0.110 0.000 0.804 215 A CB -0.179 18.867 19.000 0.078 0.000 0.823 215 A HN -0.058 nan 8.150 nan 0.000 0.482 216 R N 0.327 120.901 120.500 0.123 0.000 2.338 216 R HA 0.205 4.541 4.340 -0.006 0.000 0.317 216 R C 0.699 177.032 176.300 0.056 0.000 0.968 216 R CA 0.022 56.183 56.100 0.102 0.000 0.849 216 R CB 1.154 31.520 30.300 0.108 0.000 1.128 216 R HN 0.720 nan 8.270 nan 0.000 0.448 217 E N 1.548 121.749 120.200 0.001 0.000 2.268 217 E HA -0.173 4.174 4.350 -0.006 0.000 0.195 217 E C 0.066 176.439 176.600 -0.379 0.000 0.995 217 E CA 1.191 57.512 56.400 -0.131 0.000 0.836 217 E CB 0.208 29.860 29.700 -0.080 0.000 0.763 217 E HN 0.486 nan 8.360 nan 0.000 0.491 218 E N 0.295 120.347 120.200 -0.246 0.000 2.153 218 E HA -0.120 4.226 4.350 -0.006 0.000 0.194 218 E C 1.393 177.798 176.600 -0.325 0.000 0.988 218 E CA 1.265 57.451 56.400 -0.357 0.000 0.811 218 E CB -0.251 29.442 29.700 -0.012 0.000 0.746 218 E HN 0.430 nan 8.360 nan 0.000 0.466 219 F N 0.369 120.166 119.950 -0.255 0.000 2.188 219 F HA 0.185 4.707 4.527 -0.008 0.000 0.289 219 F C 2.115 177.784 175.800 -0.219 0.000 1.082 219 F CA 1.018 58.900 58.000 -0.197 0.000 1.282 219 F CB -0.403 38.527 39.000 -0.118 0.000 1.060 219 F HN -0.001 nan 8.300 nan 0.000 0.493 220 A N -0.337 122.433 122.820 -0.084 0.000 1.902 220 A HA -0.136 4.180 4.320 -0.006 0.000 0.217 220 A C 2.248 179.639 177.584 -0.322 0.000 1.181 220 A CA 1.996 53.940 52.037 -0.155 0.000 0.623 220 A CB -1.252 17.741 19.000 -0.012 0.000 0.818 220 A HN 0.410 nan 8.150 nan 0.000 0.443 221 S N -0.474 114.988 115.700 -0.397 0.000 2.481 221 S HA -0.064 4.402 4.470 -0.006 0.000 0.231 221 S C 1.662 176.026 174.600 -0.393 0.000 0.996 221 S CA 1.482 59.444 58.200 -0.396 0.000 0.942 221 S CB -0.314 62.559 63.200 -0.545 0.000 0.768 221 S HN 0.873 nan 8.310 nan 0.000 0.520 222 T N -2.534 111.734 114.554 -0.477 0.000 3.134 222 T HA 0.270 4.616 4.350 -0.006 0.000 0.260 222 T C 0.240 174.756 174.700 -0.308 0.000 1.027 222 T CA -0.437 61.477 62.100 -0.309 0.000 0.913 222 T CB -0.556 68.178 68.868 -0.223 0.000 1.046 222 T HN 0.241 nan 8.240 nan 0.000 0.553 223 C N 4.545 123.581 119.300 -0.441 0.000 2.285 223 C HA 0.642 5.098 4.460 -0.006 0.000 0.335 223 C C -2.073 172.798 174.990 -0.198 0.000 1.267 223 C CA -2.231 56.506 59.018 -0.468 0.000 1.762 223 C CB 0.153 27.486 27.740 -0.679 0.000 2.365 223 C HN 0.431 nan 8.230 nan 0.000 0.527 224 P HA 0.212 nan 4.420 nan 0.000 0.272 224 P C -0.624 176.692 177.300 0.027 0.000 1.223 224 P CA 0.155 63.251 63.100 -0.005 0.000 0.784 224 P CB 0.521 32.245 31.700 0.040 0.000 0.923 225 D N 0.198 120.612 120.400 0.024 0.000 2.377 225 D HA 0.006 4.642 4.640 -0.006 0.000 0.245 225 D C 0.423 176.765 176.300 0.070 0.000 1.196 225 D CA -0.156 53.865 54.000 0.035 0.000 0.962 225 D CB 0.042 40.850 40.800 0.013 0.000 1.127 225 D HN 0.124 nan 8.370 nan 0.000 0.471 226 D N -0.447 119.990 120.400 0.063 0.000 2.149 226 D HA -0.166 4.470 4.640 -0.006 0.000 0.198 226 D C 1.567 177.905 176.300 0.063 0.000 0.990 226 D CA 1.096 55.130 54.000 0.057 0.000 0.839 226 D CB -0.108 40.706 40.800 0.023 0.000 0.948 226 D HN 0.609 nan 8.370 nan 0.000 0.460 227 E N 0.355 120.585 120.200 0.050 0.000 2.118 227 E HA -0.191 4.155 4.350 -0.006 0.000 0.195 227 E C 1.818 178.463 176.600 0.076 0.000 0.992 227 E CA 0.845 57.280 56.400 0.058 0.000 0.804 227 E CB 0.077 29.801 29.700 0.039 0.000 0.741 227 E HN 0.415 nan 8.360 nan 0.000 0.458 228 E N 0.096 120.338 120.200 0.069 0.000 2.106 228 E HA -0.164 4.182 4.350 -0.006 0.000 0.192 228 E C 2.132 178.793 176.600 0.101 0.000 0.984 228 E CA 0.798 57.238 56.400 0.067 0.000 0.806 228 E CB 0.010 29.741 29.700 0.052 0.000 0.750 228 E HN 0.299 nan 8.360 nan 0.000 0.458 229 I N 1.084 121.739 120.570 0.142 0.000 2.193 229 I HA -0.238 3.928 4.170 -0.006 0.000 0.240 229 I C 2.262 178.568 176.117 0.315 0.000 1.084 229 I CA 1.162 62.603 61.300 0.236 0.000 1.365 229 I CB -0.214 37.918 38.000 0.219 0.000 1.064 229 I HN 0.050 nan 8.210 nan 0.000 0.410 230 E N 0.847 121.201 120.200 0.256 0.000 2.070 230 E HA -0.237 4.109 4.350 -0.006 0.000 0.197 230 E C 2.287 179.095 176.600 0.347 0.000 1.004 230 E CA 1.373 57.984 56.400 0.351 0.000 0.805 230 E CB -0.180 29.642 29.700 0.203 0.000 0.744 230 E HN 0.451 nan 8.360 nan 0.000 0.451 231 L N 0.244 121.590 121.223 0.205 0.000 2.156 231 L HA -0.083 4.254 4.340 -0.006 0.000 0.208 231 L C 2.511 179.422 176.870 0.068 0.000 1.095 231 L CA 0.609 55.530 54.840 0.135 0.000 0.770 231 L CB -0.364 41.747 42.059 0.087 0.000 0.914 231 L HN 0.140 nan 8.230 nan 0.000 0.439 232 A N -0.662 122.179 122.820 0.035 0.000 1.972 232 A HA -0.196 4.120 4.320 -0.006 0.000 0.219 232 A C 1.633 179.037 177.584 -0.300 0.000 1.169 232 A CA 1.467 53.412 52.037 -0.154 0.000 0.635 232 A CB -0.524 18.326 19.000 -0.249 0.000 0.810 232 A HN 0.463 nan 8.150 nan 0.000 0.446 233 Y N -0.447 119.902 120.300 0.081 0.000 2.467 233 Y HA 0.270 4.815 4.550 -0.008 0.000 0.250 233 Y C 1.083 176.898 175.900 -0.141 0.000 1.155 233 Y CA -0.405 57.707 58.100 0.021 0.000 1.249 233 Y CB 0.131 38.651 38.460 0.099 0.000 1.146 233 Y HN 0.388 nan 8.280 nan 0.000 0.524 234 E N 0.000 120.176 120.200 -0.040 0.000 2.725 234 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 234 E CA 0.000 56.276 56.400 -0.207 0.000 0.976 234 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 234 E HN 0.000 nan 8.360 nan 0.000 0.440