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 3esl_1_A DATA FIRST_RESID 31 DATA SEQUENCE EQHSQLNQTK IAYEQRLLND LEDMDDPLDL FLDYMIWIST SYIEVDSESG DATA SEQUENCE QEVLRSTMER CLIYIQDMET YRNDPRFLKI WIWYINLFLS NNFHESENTF DATA SEQUENCE KYMFNKGIGT KLSLFYEEFS KLLENAQFFL EAKVLLELGA ENNCRPYNRL DATA SEQUENCE LRSLSNYEDR LREMNIVENX XXXPDSRERL KGRLIYRTAP FFIRKFLTS 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 31 E HA 0.000 nan 4.350 nan 0.000 0.291 31 E C 0.000 176.655 176.600 0.092 0.000 1.382 31 E CA 0.000 56.443 56.400 0.071 0.000 0.976 31 E CB 0.000 29.730 29.700 0.051 0.000 0.812 32 Q N 0.565 120.427 119.800 0.103 0.000 2.062 32 Q HA -0.107 4.232 4.340 -0.001 0.000 0.196 32 Q C 1.925 178.012 176.000 0.146 0.000 0.967 32 Q CA 1.801 57.670 55.803 0.111 0.000 0.832 32 Q CB -0.091 28.701 28.738 0.091 0.000 0.899 32 Q HN 0.436 nan 8.270 nan 0.000 0.442 33 H N -0.573 118.543 119.070 0.077 0.000 2.387 33 H HA -0.092 4.464 4.556 -0.001 0.000 0.299 33 H C 2.269 177.675 175.328 0.130 0.000 1.099 33 H CA 1.889 57.996 56.048 0.098 0.000 1.315 33 H CB 0.006 29.805 29.762 0.062 0.000 1.380 33 H HN 0.226 nan 8.280 nan 0.000 0.513 34 S N -0.419 115.418 115.700 0.229 0.000 2.368 34 S HA -0.196 4.274 4.470 -0.001 0.000 0.224 34 S C 2.029 176.702 174.600 0.122 0.000 1.029 34 S CA 1.529 59.825 58.200 0.162 0.000 0.988 34 S CB -0.122 63.147 63.200 0.115 0.000 0.838 34 S HN 0.571 nan 8.310 nan 0.000 0.462 35 Q N 0.256 120.125 119.800 0.115 0.000 2.084 35 Q HA -0.011 4.329 4.340 -0.001 0.000 0.202 35 Q C 2.285 178.373 176.000 0.147 0.000 0.978 35 Q CA 1.621 57.483 55.803 0.100 0.000 0.844 35 Q CB -0.286 28.509 28.738 0.094 0.000 0.898 35 Q HN 0.525 nan 8.270 nan 0.000 0.426 36 L N 0.543 121.895 121.223 0.217 0.000 2.056 36 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 36 L C 2.132 179.226 176.870 0.372 0.000 1.078 36 L CA 0.817 55.903 54.840 0.409 0.000 0.749 36 L CB -0.444 41.824 42.059 0.348 0.000 0.901 36 L HN 0.323 nan 8.230 nan 0.000 0.433 37 N N -0.273 118.563 118.700 0.227 0.000 2.188 37 N HA -0.188 4.552 4.740 -0.001 0.000 0.184 37 N C 1.838 177.386 175.510 0.064 0.000 1.018 37 N CA 1.159 54.314 53.050 0.174 0.000 0.858 37 N CB 0.007 38.602 38.487 0.179 0.000 0.989 37 N HN 0.507 nan 8.380 nan 0.000 0.426 38 Q N -0.154 119.666 119.800 0.033 0.000 2.119 38 Q HA -0.060 4.280 4.340 -0.001 0.000 0.201 38 Q C 1.821 177.731 176.000 -0.150 0.000 0.972 38 Q CA 1.294 57.069 55.803 -0.046 0.000 0.847 38 Q CB -0.100 28.615 28.738 -0.039 0.000 0.903 38 Q HN 0.311 nan 8.270 nan 0.000 0.433 39 T N 1.139 115.584 114.554 -0.181 0.000 2.746 39 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 39 T C 1.696 176.050 174.700 -0.576 0.000 1.039 39 T CA 1.368 63.193 62.100 -0.458 0.000 1.142 39 T CB -0.111 68.412 68.868 -0.575 0.000 0.866 39 T HN 0.246 nan 8.240 nan 0.000 0.444 40 K N 0.802 120.972 120.400 -0.383 0.000 2.032 40 K HA -0.060 4.259 4.320 -0.001 0.000 0.209 40 K C 2.191 178.669 176.600 -0.203 0.000 1.048 40 K CA 1.400 57.563 56.287 -0.206 0.000 0.927 40 K CB -0.317 32.162 32.500 -0.036 0.000 0.712 40 K HN 0.306 nan 8.250 nan 0.000 0.441 41 I N 0.903 121.378 120.570 -0.158 0.000 2.315 41 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 41 I C 2.498 178.481 176.117 -0.223 0.000 1.117 41 I CA 0.985 62.199 61.300 -0.144 0.000 1.404 41 I CB -0.381 37.567 38.000 -0.087 0.000 1.071 41 I HN 0.282 nan 8.210 nan 0.000 0.419 42 A N 0.457 123.098 122.820 -0.298 0.000 1.883 42 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 42 A C 2.174 179.476 177.584 -0.471 0.000 1.186 42 A CA 1.700 53.510 52.037 -0.378 0.000 0.624 42 A CB -1.017 17.710 19.000 -0.456 0.000 0.822 42 A HN 0.373 nan 8.150 nan 0.000 0.444 43 Y N 0.345 120.288 120.300 -0.595 0.000 2.181 43 Y HA -0.141 4.409 4.550 -0.001 0.000 0.288 43 Y C 2.626 178.104 175.900 -0.704 0.000 1.146 43 Y CA 1.545 59.156 58.100 -0.815 0.000 1.164 43 Y CB -0.144 37.413 38.460 -1.505 0.000 0.982 43 Y HN 0.327 nan 8.280 nan 0.000 0.515 44 E N 0.095 120.055 120.200 -0.400 0.000 2.077 44 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 44 E C 2.043 178.537 176.600 -0.177 0.000 0.989 44 E CA 1.260 57.528 56.400 -0.220 0.000 0.800 44 E CB -0.316 29.323 29.700 -0.102 0.000 0.746 44 E HN 0.640 nan 8.360 nan 0.000 0.452 45 Q N 0.222 119.909 119.800 -0.188 0.000 2.084 45 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 45 Q C 2.290 178.187 176.000 -0.172 0.000 0.978 45 Q CA 0.991 56.699 55.803 -0.157 0.000 0.844 45 Q CB -0.109 28.537 28.738 -0.154 0.000 0.898 45 Q HN 0.172 nan 8.270 nan 0.000 0.426 46 R N 0.319 120.686 120.500 -0.221 0.000 2.096 46 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 46 R C 2.310 178.476 176.300 -0.223 0.000 1.127 46 R CA 1.012 56.982 56.100 -0.216 0.000 0.968 46 R CB -0.326 29.827 30.300 -0.246 0.000 0.861 46 R HN 0.258 nan 8.270 nan 0.000 0.440 47 L N 0.562 121.631 121.223 -0.256 0.000 2.083 47 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 47 L C 2.304 179.049 176.870 -0.209 0.000 1.083 47 L CA 1.236 55.892 54.840 -0.307 0.000 0.752 47 L CB -0.403 41.488 42.059 -0.280 0.000 0.899 47 L HN 0.220 nan 8.230 nan 0.000 0.433 48 L N -0.676 120.464 121.223 -0.138 0.000 2.131 48 L HA -0.109 4.231 4.340 -0.001 0.000 0.206 48 L C 2.061 178.886 176.870 -0.074 0.000 1.087 48 L CA 0.838 55.629 54.840 -0.082 0.000 0.767 48 L CB -0.415 41.608 42.059 -0.060 0.000 0.917 48 L HN 0.334 nan 8.230 nan 0.000 0.441 49 N N -0.821 117.823 118.700 -0.095 0.000 2.439 49 N HA -0.065 4.675 4.740 -0.001 0.000 0.176 49 N C 1.132 176.597 175.510 -0.075 0.000 1.029 49 N CA 0.815 53.820 53.050 -0.076 0.000 0.886 49 N CB 0.133 38.569 38.487 -0.085 0.000 1.057 49 N HN 0.208 nan 8.380 nan 0.000 0.437 50 D N 0.107 120.445 120.400 -0.104 0.000 2.380 50 D HA 0.159 4.799 4.640 -0.001 0.000 0.212 50 D C 2.050 178.300 176.300 -0.084 0.000 1.021 50 D CA -0.077 53.868 54.000 -0.092 0.000 0.884 50 D CB 0.267 41.000 40.800 -0.111 0.000 1.001 50 D HN 0.067 nan 8.370 nan 0.000 0.506 51 L N 1.118 122.261 121.223 -0.133 0.000 2.013 51 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 51 L C 2.415 179.301 176.870 0.027 0.000 1.073 51 L CA 1.414 56.172 54.840 -0.137 0.000 0.753 51 L CB -0.190 41.658 42.059 -0.352 0.000 0.890 51 L HN 0.053 nan 8.230 nan 0.000 0.432 52 E N -0.198 120.040 120.200 0.062 0.000 2.160 52 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 52 E C 0.950 177.602 176.600 0.087 0.000 0.991 52 E CA 1.414 57.891 56.400 0.129 0.000 0.810 52 E CB 0.184 29.942 29.700 0.098 0.000 0.742 52 E HN 0.453 nan 8.360 nan 0.000 0.466 53 D N -0.428 119.999 120.400 0.045 0.000 2.349 53 D HA 0.081 4.721 4.640 -0.001 0.000 0.214 53 D C 0.060 176.380 176.300 0.033 0.000 1.063 53 D CA 0.196 54.215 54.000 0.031 0.000 0.847 53 D CB 0.199 41.005 40.800 0.011 0.000 0.933 53 D HN 0.240 nan 8.370 nan 0.000 0.513 54 M N 0.623 120.251 119.600 0.046 0.000 2.250 54 M HA 0.068 4.548 4.480 -0.001 0.000 0.344 54 M C 1.012 177.354 176.300 0.070 0.000 1.150 54 M CA -0.219 55.109 55.300 0.048 0.000 1.147 54 M CB 1.278 33.905 32.600 0.046 0.000 1.498 54 M HN -0.268 nan 8.290 nan 0.000 0.461 55 D N 0.845 121.279 120.400 0.055 0.000 2.149 55 D HA -0.083 4.557 4.640 -0.001 0.000 0.201 55 D C 0.117 176.473 176.300 0.093 0.000 0.972 55 D CA 1.559 55.591 54.000 0.053 0.000 0.835 55 D CB 0.138 40.956 40.800 0.030 0.000 0.966 55 D HN 0.523 nan 8.370 nan 0.000 0.476 56 D N -0.355 120.118 120.400 0.123 0.000 2.502 56 D HA 0.115 4.755 4.640 -0.001 0.000 0.301 56 D C -1.756 174.670 176.300 0.209 0.000 1.202 56 D CA -1.907 52.219 54.000 0.210 0.000 0.878 56 D CB 1.216 42.111 40.800 0.159 0.000 1.062 56 D HN -0.094 nan 8.370 nan 0.000 0.499 57 P HA -0.158 nan 4.420 nan 0.000 0.220 57 P C 1.710 179.107 177.300 0.162 0.000 1.148 57 P CA 0.212 63.406 63.100 0.156 0.000 0.803 57 P CB 0.585 32.443 31.700 0.265 0.000 0.782 58 L N 1.189 122.490 121.223 0.130 0.000 2.079 58 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 58 L C 1.993 178.959 176.870 0.161 0.000 1.081 58 L CA 2.075 56.954 54.840 0.065 0.000 0.752 58 L CB -1.766 40.170 42.059 -0.205 0.000 0.896 58 L HN -0.125 nan 8.230 nan 0.000 0.433 59 D N -1.256 119.231 120.400 0.145 0.000 2.144 59 D HA -0.227 4.413 4.640 -0.001 0.000 0.199 59 D C 2.095 178.450 176.300 0.092 0.000 0.984 59 D CA 1.261 55.333 54.000 0.120 0.000 0.834 59 D CB -0.065 40.799 40.800 0.107 0.000 0.955 59 D HN 0.327 nan 8.370 nan 0.000 0.465 60 L N -0.649 120.598 121.223 0.039 0.000 2.027 60 L HA -0.007 4.333 4.340 -0.001 0.000 0.206 60 L C 1.843 178.689 176.870 -0.039 0.000 1.074 60 L CA 1.540 56.361 54.840 -0.032 0.000 0.745 60 L CB -0.894 41.067 42.059 -0.163 0.000 0.898 60 L HN 0.001 nan 8.230 nan 0.000 0.433 61 F N -0.282 119.669 119.950 0.001 0.000 2.095 61 F HA -0.247 4.280 4.527 -0.001 0.000 0.298 61 F C 2.325 178.118 175.800 -0.012 0.000 1.104 61 F CA 1.807 59.806 58.000 -0.003 0.000 1.232 61 F CB -0.845 38.128 39.000 -0.046 0.000 0.987 61 F HN 0.030 nan 8.300 nan 0.000 0.475 62 L N -0.561 120.778 121.223 0.193 0.000 2.017 62 L HA -0.244 4.096 4.340 -0.001 0.000 0.208 62 L C 2.191 179.097 176.870 0.061 0.000 1.073 62 L CA 1.331 56.234 54.840 0.105 0.000 0.745 62 L CB -0.724 41.399 42.059 0.107 0.000 0.894 62 L HN 0.059 nan 8.230 nan 0.000 0.432 63 D N -0.888 119.554 120.400 0.071 0.000 2.104 63 D HA -0.244 4.395 4.640 -0.001 0.000 0.194 63 D C 1.944 178.200 176.300 -0.074 0.000 0.994 63 D CA 1.320 55.361 54.000 0.069 0.000 0.830 63 D CB -0.207 40.693 40.800 0.167 0.000 0.959 63 D HN 0.255 nan 8.370 nan 0.000 0.452 64 Y N 0.976 120.994 120.300 -0.470 0.000 2.163 64 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 64 Y C 2.297 178.052 175.900 -0.242 0.000 1.136 64 Y CA 1.155 58.767 58.100 -0.814 0.000 1.147 64 Y CB -0.572 37.447 38.460 -0.736 0.000 0.987 64 Y HN -0.084 nan 8.280 nan 0.000 0.509 65 M N -0.801 118.713 119.600 -0.144 0.000 2.159 65 M HA -0.217 4.263 4.480 -0.001 0.000 0.263 65 M C 2.183 178.404 176.300 -0.133 0.000 1.063 65 M CA 1.774 56.965 55.300 -0.182 0.000 1.110 65 M CB -0.436 32.093 32.600 -0.118 0.000 1.374 65 M HN 0.206 nan 8.290 nan 0.000 0.411 66 I N -1.265 119.266 120.570 -0.066 0.000 2.226 66 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 66 I C 2.326 178.444 176.117 0.002 0.000 1.100 66 I CA 1.407 62.675 61.300 -0.053 0.000 1.374 66 I CB -0.393 37.606 38.000 -0.002 0.000 1.057 66 I HN 0.461 nan 8.210 nan 0.000 0.413 67 W N 1.906 123.150 121.300 -0.092 0.000 2.355 67 W HA -0.186 4.474 4.660 -0.000 0.000 0.309 67 W C 2.220 178.731 176.519 -0.014 0.000 1.206 67 W CA 1.587 58.921 57.345 -0.019 0.000 1.284 67 W CB -0.241 29.244 29.460 0.041 0.000 1.145 67 W HN -0.012 nan 8.180 nan 0.000 0.502 68 I N 0.881 121.407 120.570 -0.073 0.000 2.179 68 I HA -0.361 3.809 4.170 -0.001 0.000 0.242 68 I C 2.686 178.649 176.117 -0.258 0.000 1.088 68 I CA 1.987 63.133 61.300 -0.257 0.000 1.357 68 I CB -0.976 36.908 38.000 -0.194 0.000 1.051 68 I HN 0.089 nan 8.210 nan 0.000 0.409 69 S N -0.713 114.858 115.700 -0.215 0.000 2.481 69 S HA -0.086 4.384 4.470 -0.001 0.000 0.231 69 S C 1.712 176.185 174.600 -0.211 0.000 0.996 69 S CA 1.069 59.145 58.200 -0.208 0.000 0.942 69 S CB -0.679 62.373 63.200 -0.247 0.000 0.768 69 S HN 0.609 nan 8.310 nan 0.000 0.520 70 T N -1.208 113.206 114.554 -0.234 0.000 3.234 70 T HA 0.230 4.579 4.350 -0.001 0.000 0.235 70 T C 1.974 176.514 174.700 -0.266 0.000 0.971 70 T CA 0.675 62.654 62.100 -0.202 0.000 1.292 70 T CB -0.833 67.954 68.868 -0.134 0.000 0.994 70 T HN 0.252 nan 8.240 nan 0.000 0.412 71 S N 0.732 116.179 115.700 -0.421 0.000 2.345 71 S HA 0.063 4.533 4.470 -0.001 0.000 0.219 71 S C 1.768 176.078 174.600 -0.484 0.000 1.031 71 S CA 1.008 58.934 58.200 -0.456 0.000 0.984 71 S CB -0.636 62.216 63.200 -0.579 0.000 0.874 71 S HN 0.499 nan 8.310 nan 0.000 0.451 72 Y N 1.464 121.207 120.300 -0.928 0.000 2.184 72 Y HA 0.131 4.681 4.550 -0.001 0.000 0.290 72 Y C 2.014 177.696 175.900 -0.362 0.000 1.129 72 Y CA 0.761 58.439 58.100 -0.704 0.000 1.144 72 Y CB -0.366 37.561 38.460 -0.889 0.000 0.995 72 Y HN 0.168 nan 8.280 nan 0.000 0.513 73 I N 0.018 120.407 120.570 -0.303 0.000 2.614 73 I HA -0.212 3.958 4.170 -0.001 0.000 0.258 73 I C 1.677 177.660 176.117 -0.224 0.000 1.189 73 I CA 1.206 62.355 61.300 -0.252 0.000 1.462 73 I CB -0.035 37.871 38.000 -0.156 0.000 1.092 73 I HN 0.189 nan 8.210 nan 0.000 0.442 74 E N -0.488 119.582 120.200 -0.215 0.000 2.274 74 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 74 E C 1.921 178.434 176.600 -0.145 0.000 0.996 74 E CA 0.877 57.184 56.400 -0.155 0.000 0.840 74 E CB 0.224 29.845 29.700 -0.132 0.000 0.772 74 E HN 0.331 nan 8.360 nan 0.000 0.491 75 V N -0.233 119.559 119.914 -0.202 0.000 2.922 75 V HA 0.056 4.175 4.120 -0.001 0.000 0.242 75 V C 0.298 176.296 176.094 -0.159 0.000 1.094 75 V CA 0.643 62.851 62.300 -0.153 0.000 1.106 75 V CB 0.415 32.148 31.823 -0.151 0.000 0.799 75 V HN 0.101 nan 8.190 nan 0.000 0.474 76 D N -0.343 119.864 120.400 -0.322 0.000 2.346 76 D HA 0.193 4.833 4.640 -0.001 0.000 0.255 76 D C 1.187 177.323 176.300 -0.274 0.000 1.276 76 D CA 0.633 54.471 54.000 -0.271 0.000 0.941 76 D CB 1.589 42.190 40.800 -0.331 0.000 1.199 76 D HN 0.199 nan 8.370 nan 0.000 0.537 77 S N 2.738 118.345 115.700 -0.156 0.000 2.382 77 S HA -0.196 4.273 4.470 -0.001 0.000 0.228 77 S C 1.526 176.084 174.600 -0.070 0.000 1.027 77 S CA 0.968 59.100 58.200 -0.113 0.000 0.991 77 S CB -0.098 63.056 63.200 -0.076 0.000 0.823 77 S HN 0.540 nan 8.310 nan 0.000 0.469 78 E N 1.602 121.771 120.200 -0.052 0.000 2.076 78 E HA -0.050 4.299 4.350 -0.001 0.000 0.190 78 E C 2.176 178.781 176.600 0.010 0.000 0.979 78 E CA 1.322 57.715 56.400 -0.012 0.000 0.807 78 E CB -1.064 28.635 29.700 -0.002 0.000 0.761 78 E HN 0.553 nan 8.360 nan 0.000 0.454 79 S N 0.731 116.429 115.700 -0.003 0.000 2.368 79 S HA -0.025 4.445 4.470 -0.001 0.000 0.224 79 S C 2.140 176.822 174.600 0.137 0.000 1.029 79 S CA 1.408 59.653 58.200 0.074 0.000 0.988 79 S CB -0.771 62.489 63.200 0.100 0.000 0.838 79 S HN 0.483 nan 8.310 nan 0.000 0.462 80 G N 0.698 109.491 108.800 -0.011 0.000 2.440 80 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 80 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 80 G C 1.405 176.359 174.900 0.090 0.000 1.154 80 G CA 1.024 46.170 45.100 0.076 0.000 0.767 80 G HN 0.632 nan 8.290 nan 0.000 0.552 81 Q N 0.140 119.974 119.800 0.056 0.000 2.061 81 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 81 Q C 2.432 178.495 176.000 0.105 0.000 0.984 81 Q CA 1.787 57.654 55.803 0.107 0.000 0.846 81 Q CB -0.156 28.639 28.738 0.094 0.000 0.902 81 Q HN 0.659 nan 8.270 nan 0.000 0.421 82 E N -0.588 119.653 120.200 0.068 0.000 2.106 82 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 82 E C 2.057 178.671 176.600 0.023 0.000 0.984 82 E CA 1.338 57.755 56.400 0.029 0.000 0.806 82 E CB 0.146 29.874 29.700 0.047 0.000 0.750 82 E HN 0.205 nan 8.360 nan 0.000 0.458 83 V N 1.289 121.248 119.914 0.075 0.000 2.453 83 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 83 V C 2.216 178.287 176.094 -0.037 0.000 1.048 83 V CA 1.046 63.373 62.300 0.046 0.000 1.049 83 V CB -0.305 31.576 31.823 0.097 0.000 0.672 83 V HN 0.202 nan 8.190 nan 0.000 0.457 84 L N 0.608 121.828 121.223 -0.005 0.000 2.017 84 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 84 L C 2.574 179.431 176.870 -0.022 0.000 1.073 84 L CA 2.205 57.035 54.840 -0.016 0.000 0.745 84 L CB -0.742 41.361 42.059 0.075 0.000 0.894 84 L HN 0.221 nan 8.230 nan 0.000 0.432 85 R N -1.096 119.329 120.500 -0.125 0.000 2.073 85 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 85 R C 2.549 178.725 176.300 -0.206 0.000 1.134 85 R CA 1.720 57.513 56.100 -0.512 0.000 0.952 85 R CB -0.563 29.167 30.300 -0.951 0.000 0.850 85 R HN 0.534 nan 8.270 nan 0.000 0.433 86 S N -0.851 114.790 115.700 -0.099 0.000 2.368 86 S HA -0.128 4.341 4.470 -0.001 0.000 0.225 86 S C 1.718 176.339 174.600 0.035 0.000 1.030 86 S CA 1.925 60.134 58.200 0.015 0.000 0.999 86 S CB -0.322 62.907 63.200 0.049 0.000 0.844 86 S HN 0.535 nan 8.310 nan 0.000 0.459 87 T N 2.172 116.716 114.554 -0.017 0.000 2.777 87 T HA 0.045 4.395 4.350 -0.001 0.000 0.266 87 T C 1.854 176.519 174.700 -0.058 0.000 1.040 87 T CA 1.543 63.641 62.100 -0.004 0.000 1.141 87 T CB -0.276 68.479 68.868 -0.188 0.000 0.868 87 T HN 0.410 nan 8.240 nan 0.000 0.444 88 M N 0.778 120.324 119.600 -0.091 0.000 2.132 88 M HA -0.065 4.414 4.480 -0.001 0.000 0.263 88 M C 2.371 178.482 176.300 -0.315 0.000 1.065 88 M CA 1.522 56.739 55.300 -0.139 0.000 1.122 88 M CB -0.379 32.255 32.600 0.056 0.000 1.365 88 M HN 0.289 nan 8.290 nan 0.000 0.411 89 E N 0.097 120.127 120.200 -0.284 0.000 2.077 89 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 89 E C 2.104 178.343 176.600 -0.602 0.000 0.989 89 E CA 1.027 57.169 56.400 -0.431 0.000 0.800 89 E CB -0.107 29.475 29.700 -0.197 0.000 0.746 89 E HN 0.463 nan 8.360 nan 0.000 0.452 90 R N 0.248 120.540 120.500 -0.348 0.000 2.096 90 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 90 R C 2.626 178.620 176.300 -0.510 0.000 1.127 90 R CA 1.239 57.190 56.100 -0.248 0.000 0.968 90 R CB -0.642 29.776 30.300 0.197 0.000 0.861 90 R HN 0.286 nan 8.270 nan 0.000 0.440 91 C N 0.889 119.688 119.300 -0.835 0.000 2.436 91 C HA -0.049 4.411 4.460 -0.001 0.000 0.277 91 C C 2.505 177.088 174.990 -0.679 0.000 1.241 91 C CA 0.695 58.862 59.018 -1.419 0.000 1.721 91 C CB -0.969 26.182 27.740 -0.981 0.000 2.043 91 C HN 0.444 nan 8.230 nan 0.000 0.472 92 L N 0.712 121.601 121.223 -0.557 0.000 2.042 92 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 92 L C 2.656 179.389 176.870 -0.229 0.000 1.076 92 L CA 1.317 55.868 54.840 -0.482 0.000 0.749 92 L CB -0.700 40.748 42.059 -1.019 0.000 0.893 92 L HN 0.337 nan 8.230 nan 0.000 0.432 93 I N -1.035 119.306 120.570 -0.382 0.000 2.252 93 I HA -0.308 3.862 4.170 -0.001 0.000 0.245 93 I C 2.488 178.549 176.117 -0.093 0.000 1.102 93 I CA 1.657 62.791 61.300 -0.277 0.000 1.385 93 I CB -0.984 36.655 38.000 -0.603 0.000 1.064 93 I HN 0.242 nan 8.210 nan 0.000 0.414 94 Y N 1.339 121.505 120.300 -0.223 0.000 2.200 94 Y HA -0.157 4.393 4.550 -0.001 0.000 0.290 94 Y C 2.479 178.316 175.900 -0.105 0.000 1.137 94 Y CA 1.609 59.654 58.100 -0.091 0.000 1.163 94 Y CB 0.139 38.604 38.460 0.008 0.000 0.988 94 Y HN -0.020 nan 8.280 nan 0.000 0.518 95 I N 0.773 121.286 120.570 -0.095 0.000 3.030 95 I HA -0.172 3.998 4.170 -0.001 0.000 0.270 95 I C 2.220 178.204 176.117 -0.222 0.000 1.211 95 I CA 0.997 62.097 61.300 -0.333 0.000 1.479 95 I CB -1.201 36.276 38.000 -0.872 0.000 1.105 95 I HN 0.463 nan 8.210 nan 0.000 0.447 96 Q N 0.789 120.655 119.800 0.109 0.000 2.181 96 Q HA -0.213 4.127 4.340 -0.001 0.000 0.205 96 Q C 0.828 176.916 176.000 0.147 0.000 0.980 96 Q CA 1.753 57.770 55.803 0.356 0.000 0.862 96 Q CB -0.260 28.753 28.738 0.460 0.000 0.905 96 Q HN 0.351 nan 8.270 nan 0.000 0.429 97 D N 0.113 120.533 120.400 0.033 0.000 2.339 97 D HA 0.143 4.783 4.640 -0.001 0.000 0.217 97 D C -0.001 176.287 176.300 -0.021 0.000 1.050 97 D CA 0.228 54.225 54.000 -0.006 0.000 0.856 97 D CB 0.171 40.954 40.800 -0.027 0.000 0.922 97 D HN 0.354 nan 8.370 nan 0.000 0.518 98 M N 1.601 121.193 119.600 -0.013 0.000 2.341 98 M HA 0.044 4.524 4.480 -0.001 0.000 0.336 98 M C 1.456 177.780 176.300 0.041 0.000 1.489 98 M CA -0.028 55.286 55.300 0.023 0.000 1.278 98 M CB 0.697 33.370 32.600 0.122 0.000 1.657 98 M HN -0.027 nan 8.290 nan 0.000 0.455 99 E N 0.880 121.080 120.200 -0.001 0.000 2.265 99 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 99 E C 1.412 178.000 176.600 -0.020 0.000 0.996 99 E CA 1.802 58.195 56.400 -0.012 0.000 0.832 99 E CB -0.278 29.400 29.700 -0.037 0.000 0.756 99 E HN 0.776 nan 8.360 nan 0.000 0.491 100 T N -1.574 112.943 114.554 -0.061 0.000 2.881 100 T HA -0.194 4.155 4.350 -0.001 0.000 0.270 100 T C 1.298 175.893 174.700 -0.176 0.000 1.068 100 T CA 0.936 62.947 62.100 -0.149 0.000 1.131 100 T CB -0.468 68.248 68.868 -0.254 0.000 0.871 100 T HN 0.294 nan 8.240 nan 0.000 0.479 101 Y N 1.058 121.326 120.300 -0.054 0.000 2.466 101 Y HA 0.432 4.982 4.550 -0.001 0.000 0.272 101 Y C 2.530 178.489 175.900 0.099 0.000 1.169 101 Y CA -0.991 57.078 58.100 -0.051 0.000 1.285 101 Y CB -0.201 38.077 38.460 -0.304 0.000 1.078 101 Y HN 0.110 nan 8.280 nan 0.000 0.523 102 R N 0.362 120.980 120.500 0.197 0.000 2.113 102 R HA -0.184 4.156 4.340 -0.001 0.000 0.244 102 R C 0.493 176.891 176.300 0.163 0.000 1.142 102 R CA 1.647 57.848 56.100 0.168 0.000 0.953 102 R CB -0.130 30.186 30.300 0.026 0.000 0.860 102 R HN 0.281 nan 8.270 nan 0.000 0.438 103 N N 0.913 119.691 118.700 0.130 0.000 2.401 103 N HA -0.005 4.734 4.740 -0.001 0.000 0.264 103 N C -1.010 174.603 175.510 0.171 0.000 1.238 103 N CA -0.003 53.119 53.050 0.120 0.000 0.889 103 N CB 0.562 39.086 38.487 0.061 0.000 1.196 103 N HN 0.144 nan 8.380 nan 0.000 0.511 104 D N 2.085 122.644 120.400 0.264 0.000 2.339 104 D HA 0.085 4.725 4.640 -0.001 0.000 0.256 104 D C -1.321 175.164 176.300 0.308 0.000 1.214 104 D CA -1.599 52.577 54.000 0.293 0.000 0.877 104 D CB 1.909 42.968 40.800 0.431 0.000 1.111 104 D HN 0.095 nan 8.370 nan 0.000 0.478 105 P HA -0.104 nan 4.420 nan 0.000 0.220 105 P C 1.104 178.555 177.300 0.252 0.000 1.148 105 P CA 0.776 64.010 63.100 0.223 0.000 0.803 105 P CB 0.452 32.260 31.700 0.180 0.000 0.782 106 R N -1.459 119.202 120.500 0.267 0.000 2.081 106 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 106 R C 2.343 178.844 176.300 0.334 0.000 1.131 106 R CA 1.091 57.352 56.100 0.268 0.000 0.960 106 R CB -1.017 29.429 30.300 0.243 0.000 0.856 106 R HN 0.139 nan 8.270 nan 0.000 0.436 107 F N 1.664 121.729 119.950 0.192 0.000 2.113 107 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 107 F C 1.993 177.995 175.800 0.337 0.000 1.103 107 F CA 0.958 59.075 58.000 0.196 0.000 1.248 107 F CB -0.607 38.520 39.000 0.211 0.000 0.999 107 F HN -0.086 nan 8.300 nan 0.000 0.475 108 L N 1.077 122.479 121.223 0.299 0.000 2.043 108 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 108 L C 2.250 179.262 176.870 0.237 0.000 1.075 108 L CA 2.014 56.985 54.840 0.219 0.000 0.752 108 L CB -0.973 41.209 42.059 0.204 0.000 0.891 108 L HN 0.095 nan 8.230 nan 0.000 0.432 109 K N -0.853 119.694 120.400 0.246 0.000 2.147 109 K HA -0.122 4.198 4.320 -0.001 0.000 0.205 109 K C 1.957 178.758 176.600 0.336 0.000 1.049 109 K CA 1.208 57.661 56.287 0.277 0.000 0.936 109 K CB -0.174 32.520 32.500 0.324 0.000 0.722 109 K HN 0.303 nan 8.250 nan 0.000 0.446 110 I N -0.367 120.338 120.570 0.224 0.000 2.315 110 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 110 I C 1.867 177.992 176.117 0.013 0.000 1.117 110 I CA 1.291 62.655 61.300 0.107 0.000 1.404 110 I CB -1.288 36.695 38.000 -0.029 0.000 1.071 110 I HN 0.259 nan 8.210 nan 0.000 0.419 111 W N 0.909 122.144 121.300 -0.107 0.000 2.355 111 W HA -0.184 4.475 4.660 -0.001 0.000 0.309 111 W C 2.547 179.014 176.519 -0.086 0.000 1.206 111 W CA 0.605 57.863 57.345 -0.145 0.000 1.284 111 W CB -0.498 28.808 29.460 -0.256 0.000 1.145 111 W HN -0.029 nan 8.180 nan 0.000 0.502 112 I N -1.397 119.270 120.570 0.163 0.000 2.179 112 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 112 I C 1.886 177.976 176.117 -0.045 0.000 1.088 112 I CA 1.329 62.633 61.300 0.007 0.000 1.357 112 I CB -1.836 36.150 38.000 -0.024 0.000 1.051 112 I HN 0.147 nan 8.210 nan 0.000 0.409 113 W N -0.004 121.304 121.300 0.013 0.000 2.358 113 W HA -0.267 4.392 4.660 -0.001 0.000 0.303 113 W C 2.814 179.287 176.519 -0.077 0.000 1.208 113 W CA 1.343 58.664 57.345 -0.039 0.000 1.274 113 W CB -0.788 28.655 29.460 -0.029 0.000 1.138 113 W HN 0.097 nan 8.180 nan 0.000 0.515 114 Y N 0.566 120.929 120.300 0.105 0.000 2.114 114 Y HA -0.284 4.266 4.550 -0.001 0.000 0.284 114 Y C 2.203 178.079 175.900 -0.041 0.000 1.143 114 Y CA 2.185 60.301 58.100 0.028 0.000 1.135 114 Y CB -0.672 37.676 38.460 -0.186 0.000 0.980 114 Y HN -0.150 nan 8.280 nan 0.000 0.499 115 I N 0.314 120.914 120.570 0.049 0.000 2.163 115 I HA -0.388 3.782 4.170 -0.001 0.000 0.243 115 I C 1.918 177.962 176.117 -0.121 0.000 1.085 115 I CA 1.602 62.872 61.300 -0.051 0.000 1.347 115 I CB -0.518 37.400 38.000 -0.137 0.000 1.044 115 I HN 0.312 nan 8.210 nan 0.000 0.408 116 N N 0.664 119.282 118.700 -0.138 0.000 2.188 116 N HA -0.078 4.662 4.740 -0.001 0.000 0.184 116 N C 1.919 177.294 175.510 -0.225 0.000 1.018 116 N CA 1.245 54.194 53.050 -0.168 0.000 0.858 116 N CB -0.298 38.044 38.487 -0.242 0.000 0.989 116 N HN 0.329 nan 8.380 nan 0.000 0.426 117 L N -1.249 119.768 121.223 -0.344 0.000 2.131 117 L HA 0.031 4.370 4.340 -0.001 0.000 0.206 117 L C 1.100 177.463 176.870 -0.844 0.000 1.087 117 L CA 0.914 55.351 54.840 -0.670 0.000 0.767 117 L CB -0.093 41.333 42.059 -1.056 0.000 0.917 117 L HN 0.041 nan 8.230 nan 0.000 0.441 118 F N -1.846 117.871 119.950 -0.389 0.000 2.752 118 F HA 0.213 4.740 4.527 -0.000 0.000 0.310 118 F C 1.467 177.094 175.800 -0.290 0.000 1.097 118 F CA 0.114 57.847 58.000 -0.445 0.000 1.238 118 F CB 0.247 38.724 39.000 -0.872 0.000 1.061 118 F HN -0.195 nan 8.300 nan 0.000 0.591 119 L N -0.300 120.863 121.223 -0.099 0.000 2.959 119 L HA 0.166 4.505 4.340 -0.001 0.000 0.259 119 L C 1.983 178.858 176.870 0.007 0.000 1.185 119 L CA 0.255 55.092 54.840 -0.005 0.000 0.998 119 L CB -0.161 41.917 42.059 0.031 0.000 1.337 119 L HN 0.078 nan 8.230 nan 0.000 0.555 120 S N 0.446 116.130 115.700 -0.028 0.000 2.419 120 S HA -0.162 4.308 4.470 -0.001 0.000 0.233 120 S C 1.515 176.132 174.600 0.027 0.000 1.016 120 S CA 1.374 59.568 58.200 -0.010 0.000 0.974 120 S CB -0.454 62.717 63.200 -0.048 0.000 0.786 120 S HN 0.657 nan 8.310 nan 0.000 0.492 121 N N 1.434 120.154 118.700 0.033 0.000 2.313 121 N HA 0.080 4.820 4.740 -0.001 0.000 0.207 121 N C -0.412 175.148 175.510 0.083 0.000 1.141 121 N CA -0.124 52.956 53.050 0.051 0.000 0.830 121 N CB -0.479 38.031 38.487 0.038 0.000 1.008 121 N HN 0.368 nan 8.380 nan 0.000 0.481 122 N N 0.416 119.177 118.700 0.101 0.000 2.640 122 N HA 0.085 4.824 4.740 -0.001 0.000 0.262 122 N C -0.425 175.172 175.510 0.144 0.000 1.174 122 N CA -0.620 52.511 53.050 0.134 0.000 0.791 122 N CB 0.117 38.680 38.487 0.127 0.000 1.279 122 N HN 0.003 nan 8.380 nan 0.000 0.535 123 F N 3.667 123.633 119.950 0.027 0.000 2.095 123 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 123 F C 1.881 177.672 175.800 -0.015 0.000 1.104 123 F CA 1.777 59.763 58.000 -0.023 0.000 1.232 123 F CB 0.089 39.016 39.000 -0.121 0.000 0.987 123 F HN 0.556 nan 8.300 nan 0.000 0.475 124 H N 0.099 119.206 119.070 0.062 0.000 2.353 124 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 124 H C 2.178 177.454 175.328 -0.086 0.000 1.090 124 H CA 1.652 57.671 56.048 -0.049 0.000 1.327 124 H CB -0.266 29.564 29.762 0.114 0.000 1.383 124 H HN 0.338 nan 8.280 nan 0.000 0.508 125 E N 0.479 120.750 120.200 0.118 0.000 2.107 125 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 125 E C 2.422 179.064 176.600 0.070 0.000 0.982 125 E CA 0.379 56.856 56.400 0.130 0.000 0.809 125 E CB -0.079 29.741 29.700 0.201 0.000 0.756 125 E HN 0.259 nan 8.360 nan 0.000 0.459 126 S N 1.104 116.798 115.700 -0.009 0.000 2.353 126 S HA -0.200 4.270 4.470 -0.001 0.000 0.222 126 S C 1.964 176.514 174.600 -0.083 0.000 1.035 126 S CA 1.448 59.622 58.200 -0.043 0.000 1.025 126 S CB -0.202 62.992 63.200 -0.010 0.000 0.902 126 S HN 0.352 nan 8.310 nan 0.000 0.440 127 E N 1.055 121.081 120.200 -0.289 0.000 2.077 127 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 127 E C 1.592 178.139 176.600 -0.089 0.000 0.989 127 E CA 1.062 57.308 56.400 -0.256 0.000 0.800 127 E CB -0.089 29.242 29.700 -0.616 0.000 0.746 127 E HN 0.306 nan 8.360 nan 0.000 0.452 128 N N -0.040 118.636 118.700 -0.041 0.000 2.223 128 N HA -0.106 4.633 4.740 -0.001 0.000 0.185 128 N C 1.701 177.261 175.510 0.082 0.000 1.016 128 N CA 1.598 54.677 53.050 0.049 0.000 0.863 128 N CB -0.571 37.953 38.487 0.061 0.000 0.983 128 N HN 0.163 nan 8.380 nan 0.000 0.429 129 T N 0.527 115.105 114.554 0.039 0.000 2.737 129 T HA -0.035 4.315 4.350 -0.001 0.000 0.265 129 T C 1.646 176.288 174.700 -0.095 0.000 1.038 129 T CA 0.835 62.961 62.100 0.043 0.000 1.144 129 T CB -0.399 68.536 68.868 0.112 0.000 0.866 129 T HN 0.102 nan 8.240 nan 0.000 0.434 130 F N 1.662 121.454 119.950 -0.264 0.000 2.134 130 F HA -0.012 4.515 4.527 -0.001 0.000 0.299 130 F C 2.361 178.011 175.800 -0.250 0.000 1.097 130 F CA 1.021 58.692 58.000 -0.549 0.000 1.264 130 F CB -0.370 37.622 39.000 -1.680 0.000 1.001 130 F HN 0.068 nan 8.300 nan 0.000 0.479 131 K N -1.120 119.317 120.400 0.061 0.000 2.097 131 K HA -0.236 4.084 4.320 -0.001 0.000 0.206 131 K C 1.992 178.802 176.600 0.351 0.000 1.049 131 K CA 1.668 58.118 56.287 0.272 0.000 0.933 131 K CB -0.554 32.103 32.500 0.261 0.000 0.717 131 K HN 0.282 nan 8.250 nan 0.000 0.442 132 Y N 1.423 121.815 120.300 0.154 0.000 2.163 132 Y HA -0.213 4.337 4.550 -0.001 0.000 0.288 132 Y C 2.092 177.887 175.900 -0.176 0.000 1.136 132 Y CA 1.593 59.734 58.100 0.070 0.000 1.147 132 Y CB -0.112 38.387 38.460 0.065 0.000 0.987 132 Y HN -0.066 nan 8.280 nan 0.000 0.509 133 M N -1.116 118.372 119.600 -0.186 0.000 2.082 133 M HA -0.239 4.240 4.480 -0.001 0.000 0.258 133 M C 2.084 178.174 176.300 -0.349 0.000 1.069 133 M CA 2.241 57.261 55.300 -0.465 0.000 1.102 133 M CB -0.764 31.554 32.600 -0.469 0.000 1.336 133 M HN 0.389 nan 8.290 nan 0.000 0.404 134 F N 1.289 121.113 119.950 -0.211 0.000 2.095 134 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 134 F C 2.325 177.991 175.800 -0.223 0.000 1.104 134 F CA 1.929 59.821 58.000 -0.180 0.000 1.232 134 F CB -0.519 38.579 39.000 0.164 0.000 0.987 134 F HN 0.248 nan 8.300 nan 0.000 0.475 135 N N 0.452 119.080 118.700 -0.120 0.000 2.149 135 N HA -0.202 4.538 4.740 -0.001 0.000 0.188 135 N C 1.413 176.639 175.510 -0.473 0.000 1.019 135 N CA 1.247 54.096 53.050 -0.335 0.000 0.857 135 N CB -0.126 37.974 38.487 -0.644 0.000 0.997 135 N HN 0.388 nan 8.380 nan 0.000 0.426 136 K N -0.355 119.720 120.400 -0.541 0.000 2.444 136 K HA 0.084 4.404 4.320 -0.001 0.000 0.193 136 K C 0.764 177.139 176.600 -0.375 0.000 1.024 136 K CA 0.442 56.445 56.287 -0.473 0.000 1.077 136 K CB 0.283 32.456 32.500 -0.546 0.000 0.833 136 K HN 0.313 nan 8.250 nan 0.000 0.517 137 G N 2.269 110.805 108.800 -0.441 0.000 2.160 137 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.251 137 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.251 137 G C 0.068 174.752 174.900 -0.360 0.000 1.008 137 G CA -0.122 44.731 45.100 -0.413 0.000 0.724 137 G HN 0.276 nan 8.290 nan 0.000 0.514 138 I N 0.676 120.995 120.570 -0.419 0.000 2.363 138 I HA 0.416 4.585 4.170 -0.001 0.000 0.292 138 I C 1.661 177.473 176.117 -0.510 0.000 1.075 138 I CA 1.218 62.299 61.300 -0.365 0.000 1.333 138 I CB 0.624 38.346 38.000 -0.463 0.000 1.415 138 I HN 0.707 nan 8.210 nan 0.000 0.502 139 G N 3.882 112.497 108.800 -0.309 0.000 2.179 139 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.260 139 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.260 139 G C 0.918 175.574 174.900 -0.406 0.000 0.977 139 G CA 0.609 45.548 45.100 -0.268 0.000 0.641 139 G HN 0.670 nan 8.290 nan 0.000 0.533 140 T N -1.989 112.267 114.554 -0.496 0.000 3.113 140 T HA 0.220 4.570 4.350 -0.001 0.000 0.263 140 T C 1.620 176.394 174.700 0.123 0.000 1.143 140 T CA 1.456 63.355 62.100 -0.336 0.000 1.090 140 T CB -0.034 68.573 68.868 -0.434 0.000 0.922 140 T HN 0.460 nan 8.240 nan 0.000 0.521 141 K N 0.451 120.898 120.400 0.079 0.000 2.373 141 K HA 0.381 4.701 4.320 -0.001 0.000 0.202 141 K C -0.238 176.484 176.600 0.202 0.000 1.025 141 K CA -0.106 56.269 56.287 0.146 0.000 1.115 141 K CB 0.436 32.976 32.500 0.068 0.000 0.858 141 K HN 0.367 nan 8.250 nan 0.000 0.525 142 L N 0.522 121.897 121.223 0.254 0.000 2.313 142 L HA 0.235 4.574 4.340 -0.001 0.000 0.283 142 L C 1.075 178.182 176.870 0.394 0.000 1.013 142 L CA -0.424 54.575 54.840 0.265 0.000 0.816 142 L CB 1.979 44.164 42.059 0.210 0.000 1.236 142 L HN -0.025 nan 8.230 nan 0.000 0.419 143 S N 1.912 117.798 115.700 0.310 0.000 2.374 143 S HA -0.201 4.269 4.470 -0.001 0.000 0.227 143 S C 1.649 176.426 174.600 0.295 0.000 1.037 143 S CA 1.364 59.745 58.200 0.300 0.000 1.024 143 S CB -0.199 63.098 63.200 0.161 0.000 0.861 143 S HN 0.608 nan 8.310 nan 0.000 0.456 144 L N 1.071 122.433 121.223 0.232 0.000 2.081 144 L HA -0.094 4.246 4.340 -0.001 0.000 0.212 144 L C 1.884 178.871 176.870 0.195 0.000 1.080 144 L CA 1.650 56.598 54.840 0.180 0.000 0.754 144 L CB -0.775 41.381 42.059 0.162 0.000 0.893 144 L HN 0.339 nan 8.230 nan 0.000 0.433 145 F N -0.854 119.155 119.950 0.099 0.000 2.075 145 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 145 F C 2.062 177.831 175.800 -0.051 0.000 1.113 145 F CA 1.869 59.874 58.000 0.009 0.000 1.218 145 F CB -0.584 38.323 39.000 -0.156 0.000 0.984 145 F HN 0.149 nan 8.300 nan 0.000 0.472 146 Y N 0.760 121.165 120.300 0.175 0.000 2.242 146 Y HA -0.141 4.409 4.550 -0.001 0.000 0.291 146 Y C 2.438 178.257 175.900 -0.135 0.000 1.137 146 Y CA 1.659 59.758 58.100 -0.001 0.000 1.181 146 Y CB -0.874 37.656 38.460 0.118 0.000 0.989 146 Y HN 0.166 nan 8.280 nan 0.000 0.527 147 E N 0.070 120.314 120.200 0.074 0.000 2.058 147 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 147 E C 2.058 178.589 176.600 -0.116 0.000 0.997 147 E CA 1.387 57.771 56.400 -0.026 0.000 0.801 147 E CB -0.074 29.633 29.700 0.013 0.000 0.746 147 E HN 0.450 nan 8.360 nan 0.000 0.450 148 E N 0.245 120.374 120.200 -0.119 0.000 2.072 148 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 148 E C 1.929 178.285 176.600 -0.407 0.000 0.985 148 E CA 0.555 56.872 56.400 -0.138 0.000 0.801 148 E CB -0.279 29.451 29.700 0.050 0.000 0.750 148 E HN 0.194 nan 8.360 nan 0.000 0.452 149 F N 1.981 121.301 119.950 -1.051 0.000 2.134 149 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 149 F C 2.640 177.992 175.800 -0.746 0.000 1.097 149 F CA 1.273 58.350 58.000 -1.537 0.000 1.264 149 F CB -0.829 37.204 39.000 -1.611 0.000 1.001 149 F HN -0.069 nan 8.300 nan 0.000 0.479 150 S N -0.058 115.411 115.700 -0.385 0.000 2.370 150 S HA -0.263 4.207 4.470 -0.001 0.000 0.226 150 S C 2.303 176.721 174.600 -0.303 0.000 1.033 150 S CA 1.724 59.709 58.200 -0.358 0.000 1.011 150 S CB -0.520 62.491 63.200 -0.315 0.000 0.852 150 S HN 0.493 nan 8.310 nan 0.000 0.457 151 K N 0.080 120.330 120.400 -0.250 0.000 2.063 151 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 151 K C 2.189 178.733 176.600 -0.093 0.000 1.048 151 K CA 1.585 57.768 56.287 -0.173 0.000 0.928 151 K CB -0.388 32.040 32.500 -0.120 0.000 0.713 151 K HN 0.405 nan 8.250 nan 0.000 0.442 152 L N 1.488 122.670 121.223 -0.069 0.000 2.012 152 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 152 L C 2.030 178.994 176.870 0.156 0.000 1.073 152 L CA 1.573 56.459 54.840 0.077 0.000 0.748 152 L CB -0.305 41.817 42.059 0.105 0.000 0.891 152 L HN 0.225 nan 8.230 nan 0.000 0.431 153 L N -0.663 120.611 121.223 0.085 0.000 2.093 153 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 153 L C 2.580 179.447 176.870 -0.006 0.000 1.085 153 L CA 1.670 56.590 54.840 0.134 0.000 0.755 153 L CB -0.744 41.296 42.059 -0.032 0.000 0.904 153 L HN 0.480 nan 8.230 nan 0.000 0.435 154 E N 0.713 120.856 120.200 -0.096 0.000 2.038 154 E HA -0.257 4.092 4.350 -0.001 0.000 0.195 154 E C 1.882 178.393 176.600 -0.148 0.000 1.000 154 E CA 1.607 57.948 56.400 -0.098 0.000 0.803 154 E CB 0.054 29.692 29.700 -0.103 0.000 0.750 154 E HN 0.430 nan 8.360 nan 0.000 0.448 155 N N 0.440 119.098 118.700 -0.070 0.000 2.223 155 N HA -0.137 4.602 4.740 -0.001 0.000 0.185 155 N C 1.365 176.778 175.510 -0.162 0.000 1.016 155 N CA 1.292 54.306 53.050 -0.060 0.000 0.863 155 N CB -0.337 38.147 38.487 -0.004 0.000 0.983 155 N HN 0.268 nan 8.380 nan 0.000 0.429 156 A N 0.362 123.060 122.820 -0.204 0.000 2.238 156 A HA 0.025 4.345 4.320 -0.001 0.000 0.208 156 A C 0.434 177.612 177.584 -0.677 0.000 1.177 156 A CA 0.127 51.914 52.037 -0.417 0.000 0.804 156 A CB -0.208 18.482 19.000 -0.516 0.000 0.823 156 A HN 0.289 nan 8.150 nan 0.000 0.482 157 Q N -2.883 116.450 119.800 -0.778 0.000 2.503 157 Q HA -0.204 4.135 4.340 -0.001 0.000 0.267 157 Q C -0.670 174.638 176.000 -1.153 0.000 1.030 157 Q CA 1.064 56.045 55.803 -1.370 0.000 1.041 157 Q CB -2.782 25.470 28.738 -0.810 0.000 1.406 157 Q HN 0.605 nan 8.270 nan 0.000 0.524 158 F N 0.082 119.681 119.950 -0.586 0.000 2.640 158 F HA 0.283 4.810 4.527 -0.001 0.000 0.354 158 F C 0.954 176.636 175.800 -0.197 0.000 1.213 158 F CA -0.593 57.227 58.000 -0.301 0.000 1.314 158 F CB -0.214 38.679 39.000 -0.179 0.000 1.679 158 F HN 0.027 nan 8.300 nan 0.000 0.622 159 F N 0.047 120.073 119.950 0.126 0.000 2.102 159 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 159 F C 2.006 177.918 175.800 0.187 0.000 1.105 159 F CA 1.392 59.494 58.000 0.169 0.000 1.239 159 F CB -0.685 38.359 39.000 0.073 0.000 0.991 159 F HN 0.186 nan 8.300 nan 0.000 0.474 160 L N -0.823 120.573 121.223 0.287 0.000 2.240 160 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 160 L C 2.107 179.053 176.870 0.127 0.000 1.106 160 L CA 0.772 55.719 54.840 0.179 0.000 0.793 160 L CB -0.600 41.528 42.059 0.116 0.000 0.927 160 L HN 0.044 nan 8.230 nan 0.000 0.446 161 E N 0.832 121.096 120.200 0.107 0.000 2.077 161 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 161 E C 2.339 178.911 176.600 -0.047 0.000 0.989 161 E CA 1.356 57.758 56.400 0.003 0.000 0.800 161 E CB -0.276 29.396 29.700 -0.045 0.000 0.746 161 E HN 0.431 nan 8.360 nan 0.000 0.452 162 A N 1.152 123.980 122.820 0.014 0.000 1.933 162 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 162 A C 2.084 179.668 177.584 0.000 0.000 1.175 162 A CA 1.858 53.849 52.037 -0.078 0.000 0.628 162 A CB -0.444 18.491 19.000 -0.108 0.000 0.814 162 A HN 0.162 nan 8.150 nan 0.000 0.444 163 K N -0.274 120.270 120.400 0.240 0.000 2.025 163 K HA -0.071 4.249 4.320 -0.001 0.000 0.207 163 K C 1.729 178.374 176.600 0.075 0.000 1.049 163 K CA 1.556 57.990 56.287 0.247 0.000 0.933 163 K CB -0.262 32.377 32.500 0.232 0.000 0.714 163 K HN 0.197 nan 8.250 nan 0.000 0.438 164 V N 1.705 121.637 119.914 0.031 0.000 2.407 164 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 164 V C 2.289 178.359 176.094 -0.041 0.000 1.055 164 V CA 1.315 63.610 62.300 -0.009 0.000 1.049 164 V CB -0.454 31.357 31.823 -0.020 0.000 0.662 164 V HN 0.345 nan 8.190 nan 0.000 0.455 165 L N -0.406 120.763 121.223 -0.089 0.000 2.046 165 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 165 L C 2.170 179.039 176.870 -0.002 0.000 1.077 165 L CA 1.819 56.601 54.840 -0.097 0.000 0.747 165 L CB -0.562 41.316 42.059 -0.302 0.000 0.896 165 L HN 0.213 nan 8.230 nan 0.000 0.432 166 L N -0.947 120.256 121.223 -0.033 0.000 2.046 166 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 166 L C 2.436 179.255 176.870 -0.085 0.000 1.077 166 L CA 1.434 56.252 54.840 -0.037 0.000 0.747 166 L CB -0.605 41.441 42.059 -0.021 0.000 0.896 166 L HN 0.322 nan 8.230 nan 0.000 0.432 167 E N -0.050 120.119 120.200 -0.052 0.000 2.153 167 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 167 E C 2.091 178.646 176.600 -0.076 0.000 0.988 167 E CA 0.904 57.272 56.400 -0.053 0.000 0.811 167 E CB -0.139 29.550 29.700 -0.017 0.000 0.746 167 E HN 0.260 nan 8.360 nan 0.000 0.466 168 L N 0.827 122.003 121.223 -0.077 0.000 2.056 168 L HA -0.034 4.306 4.340 -0.001 0.000 0.207 168 L C 2.181 178.879 176.870 -0.286 0.000 1.078 168 L CA 2.068 56.866 54.840 -0.070 0.000 0.749 168 L CB -0.853 41.238 42.059 0.054 0.000 0.901 168 L HN 0.083 nan 8.230 nan 0.000 0.433 169 G N -0.929 107.466 108.800 -0.676 0.000 2.446 169 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 169 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 169 G C 1.605 176.244 174.900 -0.436 0.000 1.168 169 G CA 0.899 45.245 45.100 -1.257 0.000 0.771 169 G HN 0.632 nan 8.290 nan 0.000 0.551 170 A N 0.529 123.211 122.820 -0.230 0.000 1.902 170 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 170 A C 2.164 179.819 177.584 0.118 0.000 1.181 170 A CA 1.997 54.027 52.037 -0.012 0.000 0.623 170 A CB -0.488 18.457 19.000 -0.090 0.000 0.818 170 A HN 0.472 nan 8.150 nan 0.000 0.443 171 E N 0.142 120.349 120.200 0.012 0.000 2.085 171 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 171 E C 0.781 177.396 176.600 0.025 0.000 0.994 171 E CA 1.371 57.787 56.400 0.027 0.000 0.801 171 E CB -0.177 29.530 29.700 0.012 0.000 0.743 171 E HN 0.531 nan 8.360 nan 0.000 0.453 172 N N 1.113 119.810 118.700 -0.006 0.000 2.449 172 N HA -0.028 4.712 4.740 -0.001 0.000 0.191 172 N C -0.604 174.929 175.510 0.039 0.000 1.161 172 N CA 0.364 53.424 53.050 0.017 0.000 0.863 172 N CB -0.280 38.228 38.487 0.034 0.000 0.980 172 N HN 0.245 nan 8.380 nan 0.000 0.458 173 N N -0.705 118.037 118.700 0.069 0.000 2.738 173 N HA -0.183 4.557 4.740 -0.001 0.000 0.249 173 N C -0.726 174.864 175.510 0.132 0.000 1.047 173 N CA 0.084 53.184 53.050 0.083 0.000 0.707 173 N CB -1.606 36.875 38.487 -0.010 0.000 0.937 173 N HN 0.222 nan 8.380 nan 0.000 0.545 174 C N 0.648 120.052 119.300 0.174 0.000 2.700 174 C HA 0.340 4.799 4.460 -0.001 0.000 0.397 174 C C 1.294 176.418 174.990 0.224 0.000 1.301 174 C CA -0.219 58.911 59.018 0.187 0.000 2.219 174 C CB 0.111 27.955 27.740 0.173 0.000 2.699 174 C HN 0.503 nan 8.230 nan 0.000 0.669 175 R N 2.075 122.687 120.500 0.187 0.000 2.686 175 R HA 0.587 4.927 4.340 -0.001 0.000 0.286 175 R C -3.137 173.257 176.300 0.156 0.000 0.969 175 R CA -1.504 54.698 56.100 0.169 0.000 0.898 175 R CB 1.063 31.440 30.300 0.129 0.000 1.183 175 R HN 0.381 nan 8.270 nan 0.000 0.456 176 P HA -0.031 nan 4.420 nan 0.000 0.276 176 P C -0.527 176.861 177.300 0.146 0.000 1.253 176 P CA -0.187 62.993 63.100 0.134 0.000 0.766 176 P CB 0.492 32.254 31.700 0.102 0.000 0.845 177 Y N 5.197 125.523 120.300 0.043 0.000 2.163 177 Y HA -0.223 4.327 4.550 -0.001 0.000 0.288 177 Y C 1.952 177.869 175.900 0.027 0.000 1.136 177 Y CA 1.889 60.007 58.100 0.030 0.000 1.147 177 Y CB -0.366 38.106 38.460 0.020 0.000 0.987 177 Y HN 0.253 nan 8.280 nan 0.000 0.509 178 N N 0.251 119.024 118.700 0.121 0.000 2.188 178 N HA -0.170 4.570 4.740 -0.001 0.000 0.184 178 N C 1.993 177.488 175.510 -0.024 0.000 1.018 178 N CA 1.208 54.281 53.050 0.038 0.000 0.858 178 N CB -0.455 38.086 38.487 0.091 0.000 0.989 178 N HN 0.388 nan 8.380 nan 0.000 0.426 179 R N 0.783 121.284 120.500 0.002 0.000 2.081 179 R HA -0.039 4.300 4.340 -0.001 0.000 0.235 179 R C 2.087 178.366 176.300 -0.035 0.000 1.131 179 R CA 0.666 56.766 56.100 -0.000 0.000 0.960 179 R CB -0.295 30.022 30.300 0.029 0.000 0.856 179 R HN 0.150 nan 8.270 nan 0.000 0.436 180 L N 1.289 122.466 121.223 -0.077 0.000 2.042 180 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 180 L C 2.011 178.792 176.870 -0.150 0.000 1.076 180 L CA 1.719 56.491 54.840 -0.113 0.000 0.749 180 L CB -0.717 41.235 42.059 -0.178 0.000 0.893 180 L HN 0.356 nan 8.230 nan 0.000 0.432 181 L N -0.540 120.550 121.223 -0.222 0.000 2.083 181 L HA -0.245 4.094 4.340 -0.001 0.000 0.209 181 L C 2.802 179.630 176.870 -0.070 0.000 1.083 181 L CA 1.332 56.071 54.840 -0.168 0.000 0.752 181 L CB -0.620 41.330 42.059 -0.180 0.000 0.899 181 L HN 0.341 nan 8.230 nan 0.000 0.433 182 R N -0.041 120.430 120.500 -0.047 0.000 2.075 182 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 182 R C 2.475 178.775 176.300 0.000 0.000 1.126 182 R CA 1.685 57.777 56.100 -0.013 0.000 0.963 182 R CB -0.060 30.238 30.300 -0.003 0.000 0.858 182 R HN 0.192 nan 8.270 nan 0.000 0.435 183 S N 1.072 116.769 115.700 -0.006 0.000 2.370 183 S HA -0.161 4.308 4.470 -0.001 0.000 0.226 183 S C 1.693 176.319 174.600 0.044 0.000 1.033 183 S CA 1.236 59.442 58.200 0.010 0.000 1.011 183 S CB -0.307 62.888 63.200 -0.008 0.000 0.852 183 S HN 0.280 nan 8.310 nan 0.000 0.457 184 L N 1.495 122.735 121.223 0.027 0.000 2.027 184 L HA 0.006 4.346 4.340 -0.001 0.000 0.206 184 L C 2.409 179.326 176.870 0.078 0.000 1.074 184 L CA 1.901 56.783 54.840 0.070 0.000 0.745 184 L CB -1.213 40.853 42.059 0.012 0.000 0.898 184 L HN 0.263 nan 8.230 nan 0.000 0.433 185 S N -0.296 115.423 115.700 0.031 0.000 2.359 185 S HA -0.201 4.269 4.470 -0.001 0.000 0.224 185 S C 1.846 176.465 174.600 0.031 0.000 1.035 185 S CA 1.635 59.846 58.200 0.018 0.000 1.018 185 S CB -0.410 62.793 63.200 0.004 0.000 0.876 185 S HN 0.647 nan 8.310 nan 0.000 0.448 186 N N 0.102 118.832 118.700 0.050 0.000 2.166 186 N HA -0.095 4.645 4.740 -0.001 0.000 0.186 186 N C 1.428 177.004 175.510 0.111 0.000 1.019 186 N CA 1.248 54.334 53.050 0.060 0.000 0.856 186 N CB -0.739 37.781 38.487 0.056 0.000 0.993 186 N HN 0.559 nan 8.380 nan 0.000 0.426 187 Y N 2.010 122.302 120.300 -0.012 0.000 2.200 187 Y HA -0.064 4.486 4.550 -0.001 0.000 0.290 187 Y C 1.911 177.803 175.900 -0.013 0.000 1.137 187 Y CA 1.269 59.366 58.100 -0.005 0.000 1.163 187 Y CB -0.327 38.134 38.460 0.001 0.000 0.988 187 Y HN 0.126 nan 8.280 nan 0.000 0.518 188 E N -0.351 119.781 120.200 -0.113 0.000 2.153 188 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 188 E C 1.641 178.145 176.600 -0.161 0.000 0.988 188 E CA 1.229 57.510 56.400 -0.198 0.000 0.811 188 E CB -0.090 29.550 29.700 -0.100 0.000 0.746 188 E HN 0.510 nan 8.360 nan 0.000 0.466 189 D N 0.331 120.678 120.400 -0.087 0.000 2.144 189 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 189 D C 1.894 178.143 176.300 -0.085 0.000 0.978 189 D CA 0.844 54.804 54.000 -0.068 0.000 0.833 189 D CB -0.098 40.685 40.800 -0.027 0.000 0.961 189 D HN 0.128 nan 8.370 nan 0.000 0.470 190 R N -0.092 120.361 120.500 -0.079 0.000 2.090 190 R HA -0.040 4.300 4.340 -0.001 0.000 0.228 190 R C 2.077 178.262 176.300 -0.191 0.000 1.110 190 R CA 0.318 56.373 56.100 -0.074 0.000 0.973 190 R CB -0.213 30.121 30.300 0.056 0.000 0.869 190 R HN 0.118 nan 8.270 nan 0.000 0.440 191 L N 1.068 122.094 121.223 -0.328 0.000 2.046 191 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 191 L C 2.308 179.018 176.870 -0.268 0.000 1.077 191 L CA 1.672 56.277 54.840 -0.391 0.000 0.747 191 L CB -0.600 41.173 42.059 -0.476 0.000 0.896 191 L HN 0.067 nan 8.230 nan 0.000 0.432 192 R N -0.571 119.811 120.500 -0.198 0.000 2.096 192 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 192 R C 1.968 178.191 176.300 -0.127 0.000 1.127 192 R CA 1.217 57.231 56.100 -0.142 0.000 0.968 192 R CB -0.210 30.026 30.300 -0.107 0.000 0.861 192 R HN 0.496 nan 8.270 nan 0.000 0.440 193 E N -0.047 120.079 120.200 -0.123 0.000 2.338 193 E HA -0.124 4.226 4.350 -0.001 0.000 0.197 193 E C 1.282 177.807 176.600 -0.124 0.000 1.007 193 E CA 0.858 57.197 56.400 -0.102 0.000 0.849 193 E CB 0.139 29.792 29.700 -0.079 0.000 0.774 193 E HN 0.354 nan 8.360 nan 0.000 0.506 194 M N 0.093 119.584 119.600 -0.180 0.000 2.356 194 M HA 0.138 4.618 4.480 -0.001 0.000 0.262 194 M C -0.345 175.836 176.300 -0.199 0.000 1.097 194 M CA -0.116 55.054 55.300 -0.215 0.000 0.991 194 M CB 0.591 32.975 32.600 -0.360 0.000 1.450 194 M HN -0.112 nan 8.290 nan 0.000 0.495 195 N N 1.776 120.378 118.700 -0.162 0.000 2.758 195 N HA -0.141 4.599 4.740 -0.001 0.000 0.248 195 N C -0.908 174.517 175.510 -0.141 0.000 1.076 195 N CA 0.808 53.781 53.050 -0.129 0.000 0.696 195 N CB -1.672 36.757 38.487 -0.098 0.000 0.979 195 N HN 0.444 nan 8.380 nan 0.000 0.550 196 I N 0.554 121.015 120.570 -0.182 0.000 2.354 196 I HA 0.488 4.658 4.170 -0.001 0.000 0.292 196 I C 0.650 176.689 176.117 -0.129 0.000 0.989 196 I CA -0.937 60.258 61.300 -0.175 0.000 1.188 196 I CB 1.695 39.530 38.000 -0.274 0.000 1.342 196 I HN -0.076 nan 8.210 nan 0.000 0.457 197 V N 1.879 121.742 119.914 -0.084 0.000 3.147 197 V HA 0.499 4.618 4.120 -0.001 0.000 0.306 197 V C -0.509 175.566 176.094 -0.033 0.000 1.209 197 V CA -1.052 61.212 62.300 -0.060 0.000 1.023 197 V CB 1.819 33.609 31.823 -0.054 0.000 1.059 197 V HN 0.589 nan 8.190 nan 0.000 0.435 198 E N 1.746 121.933 120.200 -0.021 0.000 2.373 198 E HA 0.355 4.705 4.350 -0.001 0.000 0.263 198 E C -0.821 175.774 176.600 -0.007 0.000 1.073 198 E CA -0.314 56.082 56.400 -0.006 0.000 0.894 198 E CB 0.986 30.686 29.700 -0.000 0.000 1.008 198 E HN 0.691 nan 8.360 nan 0.000 0.420 205 D N 0.776 121.186 120.400 0.016 0.000 2.162 205 D HA -0.139 4.500 4.640 -0.001 0.000 0.203 205 D C 1.782 178.095 176.300 0.022 0.000 0.967 205 D CA 1.653 55.665 54.000 0.020 0.000 0.840 205 D CB 0.491 41.305 40.800 0.023 0.000 0.972 205 D HN 0.304 nan 8.370 nan 0.000 0.482 206 S N -0.123 115.592 115.700 0.025 0.000 2.382 206 S HA -0.179 4.290 4.470 -0.001 0.000 0.228 206 S C 2.002 176.607 174.600 0.009 0.000 1.027 206 S CA 0.564 58.782 58.200 0.029 0.000 0.991 206 S CB -0.384 62.840 63.200 0.039 0.000 0.823 206 S HN 0.228 nan 8.310 nan 0.000 0.469 207 R N 0.979 121.482 120.500 0.006 0.000 2.075 207 R HA 0.064 4.404 4.340 -0.001 0.000 0.232 207 R C 2.410 178.705 176.300 -0.007 0.000 1.126 207 R CA 1.285 57.382 56.100 -0.004 0.000 0.963 207 R CB -0.404 29.898 30.300 0.004 0.000 0.858 207 R HN 0.485 nan 8.270 nan 0.000 0.435 208 E N 0.723 120.924 120.200 0.002 0.000 2.152 208 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 208 E C 2.039 178.638 176.600 -0.003 0.000 0.983 208 E CA 0.768 57.170 56.400 0.004 0.000 0.818 208 E CB 0.001 29.708 29.700 0.011 0.000 0.758 208 E HN 0.290 nan 8.360 nan 0.000 0.467 209 R N 0.238 120.737 120.500 -0.002 0.000 2.066 209 R HA -0.116 4.224 4.340 -0.001 0.000 0.232 209 R C 2.468 178.734 176.300 -0.055 0.000 1.131 209 R CA 0.818 56.913 56.100 -0.009 0.000 0.955 209 R CB -0.387 29.925 30.300 0.021 0.000 0.851 209 R HN 0.076 nan 8.270 nan 0.000 0.432 210 L N 1.781 122.962 121.223 -0.071 0.000 2.017 210 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 210 L C 2.279 179.081 176.870 -0.115 0.000 1.073 210 L CA 1.867 56.628 54.840 -0.131 0.000 0.745 210 L CB -0.473 41.503 42.059 -0.139 0.000 0.894 210 L HN 0.006 nan 8.230 nan 0.000 0.432 211 K N -0.825 119.537 120.400 -0.064 0.000 2.044 211 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 211 K C 1.976 178.563 176.600 -0.021 0.000 1.049 211 K CA 1.679 57.946 56.287 -0.033 0.000 0.927 211 K CB -0.735 31.765 32.500 -0.001 0.000 0.713 211 K HN 0.534 nan 8.250 nan 0.000 0.443 212 G N 0.999 109.787 108.800 -0.020 0.000 2.440 212 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 212 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 212 G C 1.446 176.335 174.900 -0.019 0.000 1.154 212 G CA 0.628 45.723 45.100 -0.008 0.000 0.767 212 G HN 0.315 nan 8.290 nan 0.000 0.552 213 R N -0.285 120.177 120.500 -0.063 0.000 2.152 213 R HA 0.105 4.445 4.340 -0.001 0.000 0.232 213 R C 2.405 178.691 176.300 -0.025 0.000 1.117 213 R CA 0.598 56.650 56.100 -0.079 0.000 0.981 213 R CB -0.336 29.847 30.300 -0.194 0.000 0.870 213 R HN 0.362 nan 8.270 nan 0.000 0.451 214 L N 0.804 122.000 121.223 -0.045 0.000 2.418 214 L HA 0.060 4.400 4.340 -0.001 0.000 0.218 214 L C 0.579 177.503 176.870 0.089 0.000 1.125 214 L CA -0.143 54.680 54.840 -0.028 0.000 0.835 214 L CB 0.028 41.960 42.059 -0.211 0.000 0.953 214 L HN 0.034 nan 8.230 nan 0.000 0.454 215 I N 0.933 121.553 120.570 0.083 0.000 2.742 215 I HA -0.204 3.966 4.170 -0.001 0.000 0.287 215 I C 0.307 176.522 176.117 0.163 0.000 1.186 215 I CA 0.339 61.714 61.300 0.124 0.000 1.417 215 I CB -0.715 37.331 38.000 0.076 0.000 1.377 215 I HN 0.028 nan 8.210 nan 0.000 0.556 216 Y N 8.612 128.970 120.300 0.096 0.000 2.526 216 Y HA 0.051 4.600 4.550 -0.001 0.000 0.330 216 Y C 1.133 177.079 175.900 0.077 0.000 1.156 216 Y CA 0.471 58.630 58.100 0.097 0.000 1.419 216 Y CB 0.431 38.946 38.460 0.093 0.000 1.250 216 Y HN 0.486 nan 8.280 nan 0.000 0.540 217 R N 2.162 122.266 120.500 -0.660 0.000 2.196 217 R HA 0.194 4.534 4.340 -0.001 0.000 0.186 217 R C -0.201 175.691 176.300 -0.680 0.000 1.163 217 R CA 0.698 56.509 56.100 -0.481 0.000 1.146 217 R CB 0.119 30.289 30.300 -0.217 0.000 1.113 217 R HN 0.607 nan 8.270 nan 0.000 0.513 218 T N -0.143 113.997 114.554 -0.690 0.000 2.932 218 T HA 0.622 4.971 4.350 -0.001 0.000 0.318 218 T C -1.509 173.119 174.700 -0.121 0.000 1.265 218 T CA -0.420 61.487 62.100 -0.322 0.000 1.036 218 T CB 1.691 70.480 68.868 -0.130 0.000 1.209 218 T HN 0.292 nan 8.240 nan 0.000 0.484 219 A N 4.955 127.824 122.820 0.081 0.000 2.483 219 A HA 0.589 4.909 4.320 -0.001 0.000 0.238 219 A C -2.218 175.276 177.584 -0.149 0.000 1.070 219 A CA -0.875 51.142 52.037 -0.035 0.000 0.770 219 A CB -0.412 18.475 19.000 -0.188 0.000 1.008 219 A HN 0.664 nan 8.150 nan 0.000 0.497 220 P HA -0.021 nan 4.420 nan 0.000 0.268 220 P C 0.561 177.778 177.300 -0.138 0.000 1.208 220 P CA -0.086 62.935 63.100 -0.131 0.000 0.777 220 P CB 0.300 31.925 31.700 -0.126 0.000 0.875 221 F N 3.038 122.954 119.950 -0.057 0.000 2.161 221 F HA -0.218 4.309 4.527 -0.001 0.000 0.300 221 F C 2.060 177.851 175.800 -0.016 0.000 1.089 221 F CA 1.495 59.483 58.000 -0.020 0.000 1.282 221 F CB -1.004 38.029 39.000 0.055 0.000 1.010 221 F HN 0.276 nan 8.300 nan 0.000 0.485 222 F N -0.644 119.252 119.950 -0.090 0.000 2.216 222 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 222 F C 1.940 177.592 175.800 -0.248 0.000 1.085 222 F CA 1.269 59.158 58.000 -0.184 0.000 1.326 222 F CB -1.384 37.606 39.000 -0.016 0.000 1.027 222 F HN 0.010 nan 8.300 nan 0.000 0.497 223 I N 0.659 120.604 120.570 -1.042 0.000 2.233 223 I HA -0.174 3.996 4.170 -0.001 0.000 0.243 223 I C 2.684 178.579 176.117 -0.370 0.000 1.093 223 I CA 1.119 61.947 61.300 -0.787 0.000 1.380 223 I CB -0.467 36.946 38.000 -0.978 0.000 1.067 223 I HN 0.079 nan 8.210 nan 0.000 0.413 224 R N 0.807 121.086 120.500 -0.368 0.000 2.081 224 R HA -0.201 4.139 4.340 -0.001 0.000 0.235 224 R C 2.348 178.490 176.300 -0.263 0.000 1.131 224 R CA 1.299 57.262 56.100 -0.228 0.000 0.960 224 R CB -0.365 29.855 30.300 -0.134 0.000 0.856 224 R HN 0.305 nan 8.270 nan 0.000 0.436 225 K N 0.430 120.516 120.400 -0.524 0.000 2.057 225 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 225 K C 1.955 178.440 176.600 -0.192 0.000 1.049 225 K CA 1.312 57.313 56.287 -0.477 0.000 0.931 225 K CB -0.179 31.837 32.500 -0.807 0.000 0.714 225 K HN 0.046 nan 8.250 nan 0.000 0.440 226 F N 1.833 121.631 119.950 -0.254 0.000 2.095 226 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 226 F C 1.807 177.538 175.800 -0.115 0.000 1.104 226 F CA 1.448 59.357 58.000 -0.151 0.000 1.232 226 F CB -0.155 38.761 39.000 -0.140 0.000 0.987 226 F HN -0.034 nan 8.300 nan 0.000 0.475 227 L N -0.378 120.924 121.223 0.132 0.000 2.093 227 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 227 L C 2.482 179.333 176.870 -0.032 0.000 1.085 227 L CA 1.730 56.618 54.840 0.081 0.000 0.755 227 L CB -1.092 41.009 42.059 0.071 0.000 0.904 227 L HN 0.317 nan 8.230 nan 0.000 0.435 228 T N -4.625 109.892 114.554 -0.062 0.000 3.043 228 T HA 0.060 4.410 4.350 -0.001 0.000 0.263 228 T C 1.135 175.786 174.700 -0.082 0.000 1.094 228 T CA 0.085 62.151 62.100 -0.056 0.000 1.127 228 T CB -0.006 68.840 68.868 -0.038 0.000 0.905 228 T HN 0.077 nan 8.240 nan 0.000 0.490 229 S N 0.000 115.618 115.700 -0.137 0.000 2.498 229 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 229 S CA 0.000 58.106 58.200 -0.156 0.000 1.107 229 S CB 0.000 63.088 63.200 -0.187 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517