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 1mhp_1_B DATA FIRST_RESID 145 DATA SEQUENCE TQLDIVIVLD GSNSIYPWES VIAFLNDLLK RMDIGPKQTQ VGIVQYGENV DATA SEQUENCE THEFNLNKYS STEEVLVAAN KIVQRGGRQT MTALGIDTAR KEAFTEARGA DATA SEQUENCE RRGVKKVMVI VTDGESHDNY RLKQVIQDCE DENIQRFSIA ILGHYNRGNL DATA SEQUENCE STEKFVEEIK SIASEPTEKH FFNVSDELAL VTIVKALGER IF 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 145 T HA 0.000 nan 4.350 nan 0.000 0.228 145 T C 0.000 174.755 174.700 0.092 0.000 1.109 145 T CA 0.000 62.146 62.100 0.077 0.000 1.349 145 T CB 0.000 68.899 68.868 0.051 0.000 0.612 146 Q N 2.251 122.107 119.800 0.092 0.000 2.372 146 Q HA 0.723 5.063 4.340 0.000 0.000 0.259 146 Q C -1.620 174.447 176.000 0.111 0.000 0.993 146 Q CA -0.928 54.928 55.803 0.090 0.000 0.854 146 Q CB 1.388 30.169 28.738 0.071 0.000 1.231 146 Q HN 0.446 nan 8.270 nan 0.000 0.462 147 L N 1.708 123.002 121.223 0.118 0.000 2.354 147 L HA 0.484 4.824 4.340 0.000 0.000 0.264 147 L C -0.835 176.122 176.870 0.145 0.000 1.008 147 L CA -0.642 54.278 54.840 0.134 0.000 0.819 147 L CB 2.002 44.141 42.059 0.133 0.000 1.339 147 L HN 0.542 nan 8.230 nan 0.000 0.420 148 D N 2.388 122.906 120.400 0.197 0.000 2.454 148 D HA 0.493 5.133 4.640 0.000 0.000 0.225 148 D C -0.439 176.050 176.300 0.316 0.000 1.081 148 D CA 0.101 54.248 54.000 0.244 0.000 0.864 148 D CB 0.839 41.837 40.800 0.330 0.000 1.040 148 D HN 0.284 nan 8.370 nan 0.000 0.517 149 I N 1.829 122.512 120.570 0.189 0.000 2.336 149 I HA 0.296 4.466 4.170 0.000 0.000 0.292 149 I C -0.127 176.031 176.117 0.068 0.000 0.991 149 I CA -0.915 60.490 61.300 0.175 0.000 1.227 149 I CB 1.653 39.715 38.000 0.103 0.000 1.366 149 I HN -0.114 nan 8.210 nan 0.000 0.466 150 V N 7.545 127.491 119.914 0.053 0.000 2.448 150 V HA 0.434 4.554 4.120 0.000 0.000 0.295 150 V C 0.064 176.173 176.094 0.024 0.000 1.025 150 V CA -0.491 61.741 62.300 -0.112 0.000 0.859 150 V CB 1.904 33.466 31.823 -0.436 0.000 0.988 150 V HN 0.482 nan 8.190 nan 0.000 0.431 151 I N 5.043 125.610 120.570 -0.005 0.000 2.336 151 I HA 0.380 4.550 4.170 0.000 0.000 0.292 151 I C -0.383 175.767 176.117 0.054 0.000 0.991 151 I CA -0.691 60.639 61.300 0.050 0.000 1.227 151 I CB 1.816 39.839 38.000 0.038 0.000 1.366 151 I HN 0.274 nan 8.210 nan 0.000 0.466 152 V N 7.444 127.432 119.914 0.124 0.000 2.277 152 V HA 0.246 4.366 4.120 0.000 0.000 0.269 152 V C -0.042 176.203 176.094 0.251 0.000 1.036 152 V CA -0.559 61.847 62.300 0.176 0.000 0.821 152 V CB 0.795 32.725 31.823 0.179 0.000 1.052 152 V HN 0.374 nan 8.190 nan 0.000 0.462 153 L N 3.832 125.175 121.223 0.200 0.000 2.305 153 L HA 0.459 4.800 4.340 0.000 0.000 0.281 153 L C 0.289 177.155 176.870 -0.007 0.000 1.085 153 L CA 0.109 55.040 54.840 0.152 0.000 0.813 153 L CB 1.084 43.237 42.059 0.158 0.000 1.157 153 L HN 0.567 nan 8.230 nan 0.000 0.436 154 D N 1.955 122.283 120.400 -0.121 0.000 2.317 154 D HA 0.367 5.007 4.640 0.000 0.000 0.252 154 D C 0.670 176.868 176.300 -0.169 0.000 1.174 154 D CA 0.018 53.683 54.000 -0.559 0.000 0.866 154 D CB 1.559 42.215 40.800 -0.241 0.000 1.127 154 D HN 0.654 nan 8.370 nan 0.000 0.467 155 G N 2.036 110.654 108.800 -0.303 0.000 3.695 155 G HA2 0.096 4.056 3.960 0.000 0.000 0.277 155 G HA3 0.096 4.056 3.960 0.000 0.000 0.277 155 G C 0.440 175.191 174.900 -0.249 0.000 1.001 155 G CA 0.046 45.009 45.100 -0.229 0.000 0.837 155 G HN 0.532 nan 8.290 nan 0.000 0.492 156 S N -0.399 115.176 115.700 -0.207 0.000 2.572 156 S HA 0.027 4.497 4.470 0.000 0.000 0.267 156 S C 1.255 175.802 174.600 -0.088 0.000 1.361 156 S CA 0.344 58.468 58.200 -0.125 0.000 1.009 156 S CB 0.767 63.926 63.200 -0.069 0.000 0.888 156 S HN 0.358 nan 8.310 nan 0.000 0.553 157 N N 1.377 120.039 118.700 -0.062 0.000 2.091 157 N HA -0.222 4.518 4.740 0.000 0.000 0.193 157 N C 2.115 177.626 175.510 0.002 0.000 1.021 157 N CA 1.614 54.644 53.050 -0.035 0.000 0.862 157 N CB -0.396 38.073 38.487 -0.030 0.000 1.018 157 N HN 0.844 nan 8.380 nan 0.000 0.429 158 S N 0.925 116.605 115.700 -0.033 0.000 2.383 158 S HA -0.091 4.379 4.470 0.000 0.000 0.229 158 S C 0.999 175.625 174.600 0.044 0.000 1.030 158 S CA 0.483 58.645 58.200 -0.062 0.000 1.002 158 S CB -0.396 62.593 63.200 -0.350 0.000 0.829 158 S HN 0.136 nan 8.310 nan 0.000 0.467 159 I N 2.500 123.090 120.570 0.033 0.000 2.741 159 I HA 0.161 4.331 4.170 0.000 0.000 0.288 159 I C -0.237 176.073 176.117 0.321 0.000 1.192 159 I CA 0.803 62.202 61.300 0.165 0.000 1.426 159 I CB -1.103 37.007 38.000 0.184 0.000 1.367 159 I HN 0.493 nan 8.210 nan 0.000 0.563 160 Y N 8.490 128.904 120.300 0.190 0.000 2.393 160 Y HA 0.362 4.912 4.550 0.000 0.000 0.320 160 Y C -2.791 173.184 175.900 0.124 0.000 1.241 160 Y CA -1.297 56.898 58.100 0.158 0.000 1.122 160 Y CB 2.102 40.634 38.460 0.120 0.000 1.322 160 Y HN 0.410 nan 8.280 nan 0.000 0.441 161 P HA 0.051 nan 4.420 nan 0.000 0.292 161 P C 0.522 177.767 177.300 -0.091 0.000 1.283 161 P CA -0.293 62.438 63.100 -0.615 0.000 0.835 161 P CB 1.457 32.714 31.700 -0.739 0.000 1.017 162 W N 4.028 125.205 121.300 -0.206 0.000 2.325 162 W HA -0.250 4.410 4.660 0.000 0.000 0.299 162 W C 1.657 178.131 176.519 -0.074 0.000 1.215 162 W CA 2.062 59.351 57.345 -0.093 0.000 1.244 162 W CB 0.080 29.503 29.460 -0.061 0.000 1.140 162 W HN 0.579 nan 8.180 nan 0.000 0.523 163 E N -0.066 120.110 120.200 -0.040 0.000 2.130 163 E HA -0.235 4.115 4.350 0.000 0.000 0.196 163 E C 1.946 178.450 176.600 -0.159 0.000 0.998 163 E CA 2.085 58.412 56.400 -0.121 0.000 0.806 163 E CB -0.925 28.735 29.700 -0.067 0.000 0.738 163 E HN -0.010 nan 8.360 nan 0.000 0.459 164 S N 0.433 116.053 115.700 -0.132 0.000 2.368 164 S HA -0.101 4.369 4.470 0.000 0.000 0.224 164 S C 2.097 176.625 174.600 -0.119 0.000 1.029 164 S CA 1.082 59.223 58.200 -0.097 0.000 0.988 164 S CB -0.188 62.973 63.200 -0.065 0.000 0.838 164 S HN 0.183 nan 8.310 nan 0.000 0.462 165 V N 2.241 122.019 119.914 -0.227 0.000 2.332 165 V HA -0.174 3.946 4.120 0.000 0.000 0.248 165 V C 2.029 177.948 176.094 -0.292 0.000 1.055 165 V CA 1.566 63.682 62.300 -0.306 0.000 1.038 165 V CB -0.633 30.840 31.823 -0.583 0.000 0.651 165 V HN 0.469 nan 8.190 nan 0.000 0.450 166 I N 0.248 120.538 120.570 -0.467 0.000 2.315 166 I HA -0.180 3.990 4.170 0.000 0.000 0.248 166 I C 2.636 178.654 176.117 -0.165 0.000 1.117 166 I CA 1.270 62.364 61.300 -0.344 0.000 1.404 166 I CB -0.600 37.175 38.000 -0.376 0.000 1.071 166 I HN 0.286 nan 8.210 nan 0.000 0.419 167 A N 0.950 123.696 122.820 -0.124 0.000 1.933 167 A HA -0.261 4.059 4.320 0.000 0.000 0.218 167 A C 2.250 179.799 177.584 -0.058 0.000 1.175 167 A CA 1.401 53.391 52.037 -0.079 0.000 0.628 167 A CB -0.971 17.996 19.000 -0.055 0.000 0.814 167 A HN 0.499 nan 8.150 nan 0.000 0.444 168 F N 0.533 120.389 119.950 -0.157 0.000 2.134 168 F HA -0.163 4.364 4.527 0.000 0.000 0.299 168 F C 1.874 177.592 175.800 -0.137 0.000 1.097 168 F CA 1.747 59.662 58.000 -0.142 0.000 1.264 168 F CB -0.172 38.739 39.000 -0.149 0.000 1.001 168 F HN 0.146 nan 8.300 nan 0.000 0.479 169 L N 0.317 121.412 121.223 -0.212 0.000 2.017 169 L HA -0.265 4.075 4.340 0.000 0.000 0.208 169 L C 2.554 179.265 176.870 -0.264 0.000 1.073 169 L CA 1.651 56.325 54.840 -0.276 0.000 0.745 169 L CB -1.045 40.951 42.059 -0.106 0.000 0.894 169 L HN 0.329 nan 8.230 nan 0.000 0.432 170 N N 0.546 119.135 118.700 -0.185 0.000 2.011 170 N HA -0.262 4.478 4.740 0.000 0.000 0.199 170 N C 1.404 176.804 175.510 -0.183 0.000 1.047 170 N CA 2.492 55.452 53.050 -0.150 0.000 0.863 170 N CB -0.149 38.268 38.487 -0.115 0.000 1.056 170 N HN 0.257 nan 8.380 nan 0.000 0.427 171 D N 1.004 121.281 120.400 -0.204 0.000 2.133 171 D HA -0.159 4.481 4.640 0.000 0.000 0.192 171 D C 1.967 178.112 176.300 -0.259 0.000 1.001 171 D CA 0.664 54.541 54.000 -0.205 0.000 0.844 171 D CB -0.319 40.364 40.800 -0.194 0.000 0.944 171 D HN 0.248 nan 8.370 nan 0.000 0.447 172 L N 0.060 121.038 121.223 -0.409 0.000 1.976 172 L HA -0.156 4.184 4.340 0.000 0.000 0.209 172 L C 2.000 178.719 176.870 -0.253 0.000 1.071 172 L CA 1.025 55.616 54.840 -0.415 0.000 0.746 172 L CB -0.222 41.432 42.059 -0.673 0.000 0.890 172 L HN 0.138 nan 8.230 nan 0.000 0.432 173 L N 0.630 121.725 121.223 -0.215 0.000 2.046 173 L HA -0.233 4.107 4.340 0.000 0.000 0.208 173 L C 2.663 179.473 176.870 -0.100 0.000 1.077 173 L CA 2.116 56.882 54.840 -0.123 0.000 0.747 173 L CB -1.486 40.523 42.059 -0.082 0.000 0.896 173 L HN 0.462 nan 8.230 nan 0.000 0.432 174 K N 0.118 120.452 120.400 -0.110 0.000 2.211 174 K HA -0.192 4.128 4.320 0.000 0.000 0.204 174 K C 1.889 178.445 176.600 -0.074 0.000 1.047 174 K CA 1.381 57.616 56.287 -0.086 0.000 0.935 174 K CB -0.309 32.139 32.500 -0.087 0.000 0.728 174 K HN 0.200 nan 8.250 nan 0.000 0.452 175 R N 0.105 120.555 120.500 -0.085 0.000 2.323 175 R HA 0.176 4.516 4.340 0.000 0.000 0.198 175 R C 0.416 176.687 176.300 -0.049 0.000 0.988 175 R CA 0.265 56.325 56.100 -0.067 0.000 1.041 175 R CB -0.094 30.157 30.300 -0.080 0.000 0.926 175 R HN 0.277 nan 8.270 nan 0.000 0.476 176 M N 0.091 119.662 119.600 -0.048 0.000 2.528 176 M HA 0.152 4.632 4.480 0.000 0.000 0.318 176 M C -0.694 175.597 176.300 -0.015 0.000 1.195 176 M CA -0.488 54.796 55.300 -0.026 0.000 1.000 176 M CB 1.542 34.127 32.600 -0.025 0.000 1.615 176 M HN -0.228 nan 8.290 nan 0.000 0.469 177 D N 2.495 122.896 120.400 0.001 0.000 2.505 177 D HA 0.389 5.029 4.640 0.000 0.000 0.242 177 D C -0.726 175.584 176.300 0.015 0.000 1.136 177 D CA -0.136 53.867 54.000 0.005 0.000 0.954 177 D CB 0.037 40.843 40.800 0.010 0.000 1.002 177 D HN 0.249 nan 8.370 nan 0.000 0.512 178 I N 1.165 121.743 120.570 0.012 0.000 2.575 178 I HA 0.517 4.687 4.170 0.000 0.000 0.285 178 I C 1.183 177.315 176.117 0.025 0.000 1.085 178 I CA 0.409 61.724 61.300 0.025 0.000 1.403 178 I CB 1.258 39.272 38.000 0.024 0.000 1.409 178 I HN 0.306 nan 8.210 nan 0.000 0.557 179 G N 5.021 113.842 108.800 0.035 0.000 2.404 179 G HA2 0.274 4.234 3.960 0.000 0.000 0.298 179 G HA3 0.274 4.234 3.960 0.000 0.000 0.298 179 G C -2.683 172.238 174.900 0.034 0.000 1.577 179 G CA -0.678 44.440 45.100 0.030 0.000 0.847 179 G HN 0.278 nan 8.290 nan 0.000 0.598 180 P HA -0.106 nan 4.420 nan 0.000 0.218 180 P C 1.253 178.572 177.300 0.032 0.000 1.146 180 P CA 1.260 64.377 63.100 0.028 0.000 0.820 180 P CB 0.302 32.013 31.700 0.018 0.000 0.778 181 K N -1.910 118.508 120.400 0.030 0.000 2.438 181 K HA 0.208 4.528 4.320 0.000 0.000 0.205 181 K C 0.895 177.516 176.600 0.036 0.000 1.033 181 K CA 0.199 56.505 56.287 0.031 0.000 1.089 181 K CB 0.716 33.230 32.500 0.024 0.000 0.857 181 K HN 0.240 nan 8.250 nan 0.000 0.522 182 Q N -0.009 119.814 119.800 0.039 0.000 3.081 182 Q HA 0.283 4.623 4.340 0.000 0.000 0.204 182 Q C 0.044 176.077 176.000 0.056 0.000 1.168 182 Q CA -0.108 55.720 55.803 0.042 0.000 0.349 182 Q CB -0.438 28.320 28.738 0.033 0.000 5.722 182 Q HN -0.157 nan 8.270 nan 0.000 0.302 183 T N 2.321 116.908 114.554 0.056 0.000 2.845 183 T HA 0.396 4.746 4.350 0.000 0.000 0.288 183 T C -0.253 174.490 174.700 0.072 0.000 0.980 183 T CA -0.358 61.783 62.100 0.068 0.000 1.071 183 T CB 0.973 69.876 68.868 0.058 0.000 0.941 183 T HN 0.133 nan 8.240 nan 0.000 0.487 184 Q N 1.535 121.388 119.800 0.088 0.000 2.306 184 Q HA 0.706 5.046 4.340 0.000 0.000 0.265 184 Q C -1.198 174.873 176.000 0.117 0.000 1.022 184 Q CA -0.881 54.981 55.803 0.098 0.000 0.853 184 Q CB 2.535 31.329 28.738 0.092 0.000 1.327 184 Q HN 0.372 nan 8.270 nan 0.000 0.449 185 V N 0.523 120.535 119.914 0.164 0.000 2.760 185 V HA 0.762 4.882 4.120 0.000 0.000 0.309 185 V C -0.271 176.035 176.094 0.353 0.000 1.077 185 V CA -0.693 61.734 62.300 0.212 0.000 0.910 185 V CB 2.138 34.100 31.823 0.232 0.000 1.008 185 V HN 0.879 nan 8.190 nan 0.000 0.424 186 G N 3.700 112.580 108.800 0.135 0.000 2.591 186 G HA2 0.808 4.768 3.960 0.000 0.000 0.306 186 G HA3 0.808 4.768 3.960 0.000 0.000 0.306 186 G C -1.439 173.279 174.900 -0.303 0.000 1.334 186 G CA -0.536 44.554 45.100 -0.017 0.000 0.981 186 G HN 0.574 nan 8.290 nan 0.000 0.491 187 I N 1.405 121.557 120.570 -0.697 0.000 2.465 187 I HA 0.399 4.569 4.170 0.000 0.000 0.291 187 I C -0.613 175.331 176.117 -0.288 0.000 1.014 187 I CA -1.040 59.963 61.300 -0.495 0.000 1.093 187 I CB 2.345 39.957 38.000 -0.647 0.000 1.267 187 I HN 0.070 nan 8.210 nan 0.000 0.431 188 V N 6.058 125.891 119.914 -0.136 0.000 2.555 188 V HA 0.393 4.513 4.120 0.000 0.000 0.302 188 V C -0.359 175.749 176.094 0.024 0.000 1.038 188 V CA -0.488 61.759 62.300 -0.088 0.000 0.887 188 V CB 1.920 33.683 31.823 -0.100 0.000 0.991 188 V HN 0.733 nan 8.190 nan 0.000 0.434 189 Q N 3.798 123.618 119.800 0.034 0.000 2.342 189 Q HA 0.644 4.984 4.340 0.000 0.000 0.267 189 Q C -1.835 174.234 176.000 0.114 0.000 1.038 189 Q CA -0.661 55.193 55.803 0.085 0.000 0.832 189 Q CB 2.384 31.163 28.738 0.068 0.000 1.323 189 Q HN 0.815 nan 8.270 nan 0.000 0.448 190 Y N 0.565 120.874 120.300 0.016 0.000 2.609 190 Y HA 0.912 5.462 4.550 0.000 0.000 0.342 190 Y C -0.150 175.755 175.900 0.009 0.000 1.058 190 Y CA -0.138 57.963 58.100 0.002 0.000 1.055 190 Y CB 1.525 39.992 38.460 0.012 0.000 1.292 190 Y HN 0.663 nan 8.280 nan 0.000 0.476 191 G N 0.683 109.561 108.800 0.130 0.000 3.307 191 G HA2 0.061 4.021 3.960 0.000 0.000 0.147 191 G HA3 0.061 4.021 3.960 0.000 0.000 0.147 191 G C 0.067 175.030 174.900 0.105 0.000 1.183 191 G CA -0.027 45.096 45.100 0.038 0.000 1.485 191 G HN 0.571 nan 8.290 nan 0.000 0.726 192 E N 0.595 120.812 120.200 0.030 0.000 2.170 192 E HA 0.145 4.495 4.350 0.000 0.000 0.191 192 E C 0.292 176.910 176.600 0.029 0.000 0.981 192 E CA 0.700 57.107 56.400 0.011 0.000 0.830 192 E CB 0.143 29.829 29.700 -0.023 0.000 0.775 192 E HN 0.313 nan 8.360 nan 0.000 0.470 193 N N -0.980 117.741 118.700 0.034 0.000 3.091 193 N HA 0.408 5.148 4.740 0.000 0.000 0.329 193 N C -1.384 174.161 175.510 0.058 0.000 1.430 193 N CA -0.676 52.394 53.050 0.034 0.000 0.755 193 N CB 1.776 40.271 38.487 0.013 0.000 1.626 193 N HN -0.246 nan 8.380 nan 0.000 0.614 194 V N -0.255 119.679 119.914 0.033 0.000 2.709 194 V HA 0.749 4.869 4.120 0.000 0.000 0.308 194 V C -0.738 175.337 176.094 -0.031 0.000 1.062 194 V CA -0.807 61.504 62.300 0.019 0.000 0.901 194 V CB 1.486 33.301 31.823 -0.013 0.000 1.003 194 V HN 0.907 nan 8.190 nan 0.000 0.425 195 T N -0.640 113.883 114.554 -0.052 0.000 2.893 195 T HA 0.487 4.837 4.350 0.000 0.000 0.293 195 T C -0.714 173.926 174.700 -0.100 0.000 1.027 195 T CA -0.689 61.387 62.100 -0.040 0.000 0.988 195 T CB 1.549 70.425 68.868 0.013 0.000 1.043 195 T HN 0.643 nan 8.240 nan 0.000 0.461 196 H N 3.376 122.456 119.070 0.017 0.000 2.969 196 H HA 0.188 4.744 4.556 0.000 0.000 0.269 196 H C 0.860 176.193 175.328 0.007 0.000 1.223 196 H CA -0.362 55.684 56.048 -0.003 0.000 1.400 196 H CB 0.967 30.731 29.762 0.003 0.000 1.500 196 H HN 0.713 nan 8.280 nan 0.000 0.486 197 E N 2.795 123.017 120.200 0.037 0.000 2.033 197 E HA -0.135 4.215 4.350 0.000 0.000 0.199 197 E C 0.376 177.092 176.600 0.194 0.000 1.011 197 E CA 1.316 57.752 56.400 0.059 0.000 0.815 197 E CB 0.111 29.773 29.700 -0.063 0.000 0.755 197 E HN 0.507 nan 8.360 nan 0.000 0.451 198 F N -1.042 118.998 119.950 0.150 0.000 2.635 198 F HA 0.461 4.988 4.527 0.000 0.000 0.314 198 F C -0.546 175.297 175.800 0.072 0.000 1.119 198 F CA -1.586 56.487 58.000 0.123 0.000 1.000 198 F CB 0.466 39.619 39.000 0.255 0.000 1.278 198 F HN -0.344 nan 8.300 nan 0.000 0.446 199 N N 2.710 121.569 118.700 0.264 0.000 2.371 199 N HA 0.216 4.956 4.740 0.000 0.000 0.243 199 N C 1.243 176.864 175.510 0.185 0.000 1.287 199 N CA -0.348 52.781 53.050 0.132 0.000 0.911 199 N CB 1.247 39.740 38.487 0.010 0.000 1.142 199 N HN 0.873 nan 8.380 nan 0.000 0.451 200 L N 0.732 122.003 121.223 0.081 0.000 2.081 200 L HA -0.207 4.133 4.340 0.000 0.000 0.212 200 L C 1.545 178.459 176.870 0.074 0.000 1.080 200 L CA 1.401 56.289 54.840 0.081 0.000 0.754 200 L CB -0.331 41.737 42.059 0.014 0.000 0.893 200 L HN 0.688 nan 8.230 nan 0.000 0.433 201 N N -1.626 117.088 118.700 0.023 0.000 2.235 201 N HA -0.057 4.683 4.740 0.000 0.000 0.209 201 N C 1.474 176.929 175.510 -0.091 0.000 1.122 201 N CA -0.164 52.877 53.050 -0.014 0.000 0.845 201 N CB 0.322 38.800 38.487 -0.015 0.000 1.004 201 N HN 0.041 nan 8.380 nan 0.000 0.499 202 K N 0.912 121.215 120.400 -0.161 0.000 2.025 202 K HA -0.036 4.284 4.320 0.000 0.000 0.207 202 K C -0.519 175.681 176.600 -0.667 0.000 1.049 202 K CA 1.348 57.357 56.287 -0.464 0.000 0.933 202 K CB -0.095 32.005 32.500 -0.666 0.000 0.714 202 K HN 0.274 nan 8.250 nan 0.000 0.438 203 Y N -0.096 120.128 120.300 -0.126 0.000 2.377 203 Y HA 0.210 4.760 4.550 0.000 0.000 0.339 203 Y C 0.876 176.726 175.900 -0.083 0.000 1.011 203 Y CA -0.564 57.450 58.100 -0.144 0.000 1.093 203 Y CB 2.112 40.415 38.460 -0.262 0.000 1.201 203 Y HN 0.042 nan 8.280 nan 0.000 0.455 204 S N -0.608 115.135 115.700 0.072 0.000 2.577 204 S HA 0.211 4.681 4.470 0.000 0.000 0.219 204 S C 0.312 174.932 174.600 0.034 0.000 0.962 204 S CA -0.152 58.071 58.200 0.038 0.000 0.921 204 S CB 0.189 63.400 63.200 0.018 0.000 0.789 204 S HN 0.446 nan 8.310 nan 0.000 0.497 205 S N -0.330 115.393 115.700 0.038 0.000 2.569 205 S HA 0.490 4.960 4.470 0.000 0.000 0.280 205 S C 0.759 175.344 174.600 -0.024 0.000 1.111 205 S CA -0.367 57.836 58.200 0.004 0.000 0.887 205 S CB 1.407 64.603 63.200 -0.006 0.000 1.095 205 S HN 0.131 nan 8.310 nan 0.000 0.476 206 T N 2.668 117.202 114.554 -0.032 0.000 2.821 206 T HA -0.091 4.259 4.350 0.000 0.000 0.267 206 T C 1.601 176.248 174.700 -0.088 0.000 1.046 206 T CA 1.896 63.965 62.100 -0.051 0.000 1.139 206 T CB -0.350 68.495 68.868 -0.038 0.000 0.871 206 T HN 0.846 nan 8.240 nan 0.000 0.454 207 E N 1.657 121.807 120.200 -0.084 0.000 2.107 207 E HA -0.112 4.238 4.350 0.000 0.000 0.191 207 E C 1.924 178.423 176.600 -0.169 0.000 0.982 207 E CA 0.938 57.275 56.400 -0.105 0.000 0.809 207 E CB -0.336 29.318 29.700 -0.076 0.000 0.756 207 E HN 0.506 nan 8.360 nan 0.000 0.459 208 E N 0.920 121.015 120.200 -0.175 0.000 2.118 208 E HA -0.158 4.192 4.350 0.000 0.000 0.195 208 E C 2.226 178.419 176.600 -0.678 0.000 0.992 208 E CA 1.405 57.625 56.400 -0.301 0.000 0.804 208 E CB 0.025 29.665 29.700 -0.100 0.000 0.741 208 E HN 0.138 nan 8.360 nan 0.000 0.458 209 V N 1.226 120.840 119.914 -0.498 0.000 2.407 209 V HA -0.181 3.939 4.120 0.000 0.000 0.245 209 V C 2.255 178.131 176.094 -0.364 0.000 1.041 209 V CA 1.034 62.983 62.300 -0.585 0.000 1.040 209 V CB -0.235 31.451 31.823 -0.228 0.000 0.671 209 V HN 0.273 nan 8.190 nan 0.000 0.455 210 L N -0.448 120.640 121.223 -0.225 0.000 2.127 210 L HA -0.172 4.168 4.340 0.000 0.000 0.211 210 L C 2.333 179.109 176.870 -0.157 0.000 1.089 210 L CA 1.269 56.020 54.840 -0.147 0.000 0.757 210 L CB -0.194 41.795 42.059 -0.117 0.000 0.899 210 L HN 0.219 nan 8.230 nan 0.000 0.434 211 V N -0.767 119.016 119.914 -0.219 0.000 2.488 211 V HA -0.156 3.964 4.120 0.000 0.000 0.246 211 V C 2.566 178.542 176.094 -0.197 0.000 1.046 211 V CA 1.468 63.657 62.300 -0.184 0.000 1.053 211 V CB -0.403 31.310 31.823 -0.184 0.000 0.679 211 V HN 0.470 nan 8.190 nan 0.000 0.458 212 A N 0.056 122.649 122.820 -0.379 0.000 1.930 212 A HA -0.030 4.290 4.320 0.000 0.000 0.217 212 A C 2.405 180.005 177.584 0.026 0.000 1.175 212 A CA 1.795 53.654 52.037 -0.296 0.000 0.627 212 A CB -0.638 17.843 19.000 -0.865 0.000 0.815 212 A HN 0.525 nan 8.150 nan 0.000 0.443 213 A N 0.604 123.455 122.820 0.052 0.000 1.877 213 A HA -0.217 4.103 4.320 0.000 0.000 0.216 213 A C 1.814 179.442 177.584 0.073 0.000 1.186 213 A CA 1.958 54.102 52.037 0.177 0.000 0.620 213 A CB -0.779 18.289 19.000 0.114 0.000 0.822 213 A HN 0.574 nan 8.150 nan 0.000 0.443 214 N N -0.260 118.444 118.700 0.006 0.000 2.453 214 N HA -0.059 4.681 4.740 0.000 0.000 0.183 214 N C 1.239 176.773 175.510 0.040 0.000 1.041 214 N CA 0.976 54.023 53.050 -0.005 0.000 0.900 214 N CB -0.070 38.398 38.487 -0.032 0.000 0.961 214 N HN 0.515 nan 8.380 nan 0.000 0.443 215 K N 0.078 120.516 120.400 0.064 0.000 2.404 215 K HA 0.163 4.483 4.320 0.000 0.000 0.194 215 K C -0.086 176.606 176.600 0.153 0.000 1.023 215 K CA 0.037 56.378 56.287 0.091 0.000 1.094 215 K CB 0.482 33.023 32.500 0.069 0.000 0.841 215 K HN 0.220 nan 8.250 nan 0.000 0.523 216 I N 2.161 122.850 120.570 0.198 0.000 2.556 216 I HA -0.017 4.153 4.170 0.000 0.000 0.284 216 I C 0.121 176.499 176.117 0.434 0.000 1.114 216 I CA -0.217 61.252 61.300 0.281 0.000 1.418 216 I CB 0.831 39.009 38.000 0.297 0.000 1.394 216 I HN -0.256 nan 8.210 nan 0.000 0.552 217 V N 6.500 126.584 119.914 0.283 0.000 2.532 217 V HA 0.170 4.290 4.120 0.000 0.000 0.295 217 V C 0.207 176.156 176.094 -0.241 0.000 1.041 217 V CA -0.640 61.732 62.300 0.120 0.000 0.926 217 V CB 1.656 33.489 31.823 0.017 0.000 0.992 217 V HN 0.716 nan 8.190 nan 0.000 0.457 218 Q N 3.346 122.575 119.800 -0.953 0.000 2.297 218 Q HA 0.188 4.528 4.340 0.000 0.000 0.267 218 Q C 0.634 176.259 176.000 -0.625 0.000 1.006 218 Q CA -0.093 54.845 55.803 -1.443 0.000 0.896 218 Q CB 0.559 28.255 28.738 -1.737 0.000 1.186 218 Q HN 0.619 nan 8.270 nan 0.000 0.392 219 R N 3.216 123.437 120.500 -0.465 0.000 2.334 219 R HA 0.212 4.552 4.340 0.000 0.000 0.216 219 R C 0.944 177.115 176.300 -0.215 0.000 0.905 219 R CA 0.277 56.226 56.100 -0.252 0.000 1.064 219 R CB 0.214 30.417 30.300 -0.161 0.000 1.046 219 R HN 0.929 nan 8.270 nan 0.000 0.508 220 G N 0.929 109.564 108.800 -0.275 0.000 2.682 220 G HA2 -0.062 3.898 3.960 0.000 0.000 0.256 220 G HA3 -0.062 3.898 3.960 0.000 0.000 0.256 220 G C -0.030 174.791 174.900 -0.132 0.000 1.333 220 G CA -0.469 44.520 45.100 -0.185 0.000 0.904 220 G HN 0.659 nan 8.290 nan 0.000 0.569 221 G N -2.223 106.523 108.800 -0.090 0.000 2.146 221 G HA2 0.528 4.488 3.960 0.000 0.000 0.261 221 G HA3 0.528 4.488 3.960 0.000 0.000 0.261 221 G C 0.012 174.883 174.900 -0.050 0.000 1.745 221 G CA 0.430 45.492 45.100 -0.063 0.000 0.905 221 G HN 0.829 nan 8.290 nan 0.000 0.746 222 R N -0.125 120.339 120.500 -0.059 0.000 2.307 222 R HA 0.120 4.460 4.340 0.000 0.000 0.199 222 R C 0.759 176.992 176.300 -0.111 0.000 1.000 222 R CA 0.867 56.926 56.100 -0.067 0.000 1.023 222 R CB 0.188 30.443 30.300 -0.074 0.000 0.908 222 R HN 0.567 nan 8.270 nan 0.000 0.473 223 Q N -1.588 118.140 119.800 -0.121 0.000 2.587 223 Q HA 0.351 4.691 4.340 0.000 0.000 0.293 223 Q C -1.085 174.999 176.000 0.139 0.000 1.083 223 Q CA -0.488 55.178 55.803 -0.228 0.000 0.792 223 Q CB 2.478 30.975 28.738 -0.403 0.000 1.484 223 Q HN -0.187 nan 8.270 nan 0.000 0.446 224 T N 1.657 116.508 114.554 0.494 0.000 3.150 224 T HA 0.287 4.637 4.350 0.000 0.000 0.383 224 T C -0.414 174.543 174.700 0.427 0.000 1.313 224 T CA -0.485 61.869 62.100 0.423 0.000 1.235 224 T CB 0.161 69.234 68.868 0.341 0.000 1.088 224 T HN 0.343 nan 8.240 nan 0.000 0.556 225 M N 2.240 122.065 119.600 0.376 0.000 3.663 225 M HA 0.115 4.596 4.480 0.000 0.000 0.198 225 M C 1.600 177.841 176.300 -0.099 0.000 1.365 225 M CA 0.058 55.465 55.300 0.179 0.000 1.595 225 M CB -1.562 31.113 32.600 0.125 0.000 1.120 225 M HN 0.372 nan 8.290 nan 0.000 0.522 226 T N 1.369 115.857 114.554 -0.109 0.000 2.685 226 T HA -0.219 4.131 4.350 0.000 0.000 0.268 226 T C 1.987 176.462 174.700 -0.375 0.000 1.034 226 T CA 2.102 63.894 62.100 -0.514 0.000 1.149 226 T CB 0.038 68.878 68.868 -0.047 0.000 0.860 226 T HN 0.666 nan 8.240 nan 0.000 0.449 227 A N 1.208 123.941 122.820 -0.144 0.000 1.883 227 A HA -0.056 4.264 4.320 0.000 0.000 0.217 227 A C 2.264 179.783 177.584 -0.109 0.000 1.186 227 A CA 1.564 53.549 52.037 -0.085 0.000 0.624 227 A CB -0.873 18.123 19.000 -0.007 0.000 0.822 227 A HN 0.414 nan 8.150 nan 0.000 0.444 228 L N 0.128 121.285 121.223 -0.110 0.000 2.046 228 L HA -0.024 4.316 4.340 0.000 0.000 0.208 228 L C 2.414 179.206 176.870 -0.130 0.000 1.077 228 L CA 2.373 57.164 54.840 -0.082 0.000 0.747 228 L CB -1.202 40.836 42.059 -0.036 0.000 0.896 228 L HN 0.316 nan 8.230 nan 0.000 0.432 229 G N -0.054 108.570 108.800 -0.295 0.000 2.459 229 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 229 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 229 G C 1.628 176.429 174.900 -0.164 0.000 1.183 229 G CA 1.345 46.267 45.100 -0.297 0.000 0.776 229 G HN 0.490 nan 8.290 nan 0.000 0.552 230 I N 0.729 121.191 120.570 -0.180 0.000 2.226 230 I HA -0.148 4.022 4.170 0.000 0.000 0.245 230 I C 2.425 178.542 176.117 -0.000 0.000 1.100 230 I CA 1.603 62.873 61.300 -0.051 0.000 1.374 230 I CB -0.337 37.636 38.000 -0.044 0.000 1.057 230 I HN 0.142 nan 8.210 nan 0.000 0.413 231 D N 0.560 120.947 120.400 -0.021 0.000 2.117 231 D HA -0.167 4.473 4.640 0.000 0.000 0.197 231 D C 2.080 178.401 176.300 0.035 0.000 0.987 231 D CA 1.595 55.602 54.000 0.011 0.000 0.829 231 D CB 0.119 40.919 40.800 -0.000 0.000 0.961 231 D HN 0.164 nan 8.370 nan 0.000 0.460 232 T N -0.573 113.986 114.554 0.010 0.000 2.777 232 T HA -0.071 4.279 4.350 0.000 0.000 0.266 232 T C 1.929 176.661 174.700 0.054 0.000 1.040 232 T CA 1.290 63.402 62.100 0.021 0.000 1.141 232 T CB -0.436 68.404 68.868 -0.046 0.000 0.868 232 T HN 0.247 nan 8.240 nan 0.000 0.444 233 A N 1.436 124.280 122.820 0.041 0.000 1.972 233 A HA -0.075 4.245 4.320 0.000 0.000 0.219 233 A C 2.292 180.013 177.584 0.229 0.000 1.169 233 A CA 1.317 53.398 52.037 0.073 0.000 0.635 233 A CB -0.454 18.592 19.000 0.076 0.000 0.810 233 A HN 0.345 nan 8.150 nan 0.000 0.446 234 R N 0.326 120.965 120.500 0.233 0.000 2.052 234 R HA -0.108 4.232 4.340 0.000 0.000 0.224 234 R C 2.322 178.757 176.300 0.225 0.000 1.165 234 R CA 1.660 57.928 56.100 0.280 0.000 0.939 234 R CB -0.358 30.023 30.300 0.136 0.000 0.834 234 R HN 0.610 nan 8.270 nan 0.000 0.435 235 K N -0.205 120.278 120.400 0.140 0.000 2.360 235 K HA -0.117 4.203 4.320 0.000 0.000 0.201 235 K C 1.120 177.794 176.600 0.124 0.000 1.046 235 K CA 1.596 57.951 56.287 0.113 0.000 0.945 235 K CB 0.170 32.716 32.500 0.077 0.000 0.750 235 K HN 0.299 nan 8.250 nan 0.000 0.464 236 E N 0.215 120.509 120.200 0.156 0.000 2.538 236 E HA 0.164 4.514 4.350 0.000 0.000 0.188 236 E C 2.013 178.693 176.600 0.133 0.000 1.014 236 E CA 0.393 56.885 56.400 0.154 0.000 1.140 236 E CB -0.078 29.781 29.700 0.265 0.000 1.262 236 E HN 0.260 nan 8.360 nan 0.000 0.488 237 A N 1.021 123.949 122.820 0.180 0.000 1.940 237 A HA -0.188 4.132 4.320 0.000 0.000 0.221 237 A C 1.369 178.884 177.584 -0.115 0.000 1.190 237 A CA 1.416 53.455 52.037 0.004 0.000 0.647 237 A CB -0.809 18.118 19.000 -0.123 0.000 0.821 237 A HN 0.277 nan 8.150 nan 0.000 0.457 238 F N 1.052 121.049 119.950 0.078 0.000 2.949 238 F HA 0.168 4.695 4.527 0.000 0.000 0.291 238 F C 0.897 176.722 175.800 0.042 0.000 1.214 238 F CA 0.301 58.335 58.000 0.057 0.000 1.381 238 F CB 0.085 39.116 39.000 0.052 0.000 1.066 238 F HN 0.162 nan 8.300 nan 0.000 0.520 239 T N -4.267 110.385 114.554 0.163 0.000 2.807 239 T HA 0.208 4.558 4.350 0.000 0.000 0.279 239 T C 0.956 175.700 174.700 0.074 0.000 0.993 239 T CA -0.739 61.425 62.100 0.107 0.000 0.970 239 T CB 1.969 70.877 68.868 0.068 0.000 0.950 239 T HN 0.331 nan 8.240 nan 0.000 0.441 240 E N 2.022 122.263 120.200 0.068 0.000 2.208 240 E HA -0.294 4.056 4.350 0.000 0.000 0.202 240 E C 2.158 178.774 176.600 0.027 0.000 1.014 240 E CA 1.674 58.104 56.400 0.050 0.000 0.819 240 E CB -0.429 29.296 29.700 0.041 0.000 0.735 240 E HN 0.883 nan 8.360 nan 0.000 0.469 241 A N 0.443 123.273 122.820 0.016 0.000 2.019 241 A HA -0.119 4.201 4.320 0.000 0.000 0.219 241 A C 1.897 179.469 177.584 -0.019 0.000 1.164 241 A CA 1.133 53.168 52.037 -0.003 0.000 0.644 241 A CB -0.161 18.833 19.000 -0.009 0.000 0.805 241 A HN 0.132 nan 8.150 nan 0.000 0.449 242 R N -1.621 118.867 120.500 -0.019 0.000 2.466 242 R HA 0.279 4.619 4.340 0.000 0.000 0.279 242 R C 0.833 177.124 176.300 -0.015 0.000 0.976 242 R CA 0.490 56.566 56.100 -0.040 0.000 1.081 242 R CB 0.145 30.400 30.300 -0.076 0.000 1.215 242 R HN 0.633 nan 8.270 nan 0.000 0.546 243 G N 0.320 109.123 108.800 0.005 0.000 2.134 243 G HA2 -0.259 3.701 3.960 0.000 0.000 0.209 243 G HA3 -0.259 3.701 3.960 0.000 0.000 0.209 243 G C 0.082 175.013 174.900 0.051 0.000 0.993 243 G CA -0.107 45.005 45.100 0.021 0.000 0.669 243 G HN 0.388 nan 8.290 nan 0.000 0.519 244 A N 0.928 123.792 122.820 0.072 0.000 2.410 244 A HA 0.655 4.975 4.320 0.000 0.000 0.292 244 A C 0.926 178.574 177.584 0.106 0.000 1.232 244 A CA -0.093 52.024 52.037 0.134 0.000 0.893 244 A CB 0.037 19.151 19.000 0.190 0.000 1.131 244 A HN 0.490 nan 8.150 nan 0.000 0.530 245 R N 1.778 122.340 120.500 0.104 0.000 2.489 245 R HA 0.086 4.426 4.340 0.000 0.000 0.287 245 R C 0.668 177.012 176.300 0.074 0.000 1.053 245 R CA -0.169 55.978 56.100 0.078 0.000 1.036 245 R CB 0.567 30.912 30.300 0.075 0.000 0.966 245 R HN 0.810 nan 8.270 nan 0.000 0.432 246 R N 1.893 122.426 120.500 0.056 0.000 2.502 246 R HA -0.044 4.296 4.340 0.000 0.000 0.292 246 R C 0.435 176.761 176.300 0.044 0.000 0.998 246 R CA 1.239 57.367 56.100 0.046 0.000 1.056 246 R CB 0.165 30.486 30.300 0.035 0.000 0.939 246 R HN 0.922 nan 8.270 nan 0.000 0.411 247 G N 2.671 111.495 108.800 0.039 0.000 2.249 247 G HA2 -0.242 3.718 3.960 0.000 0.000 0.273 247 G HA3 -0.242 3.718 3.960 0.000 0.000 0.273 247 G C -0.346 174.580 174.900 0.044 0.000 1.036 247 G CA 0.262 45.383 45.100 0.035 0.000 0.824 247 G HN 0.488 nan 8.290 nan 0.000 0.504 248 V N -0.331 119.616 119.914 0.056 0.000 2.628 248 V HA 0.576 4.696 4.120 0.000 0.000 0.306 248 V C 0.697 176.832 176.094 0.070 0.000 1.045 248 V CA -1.350 60.992 62.300 0.071 0.000 0.905 248 V CB 1.897 33.773 31.823 0.088 0.000 0.997 248 V HN 0.391 nan 8.190 nan 0.000 0.436 249 K N 3.573 124.020 120.400 0.078 0.000 2.524 249 K HA 0.041 4.361 4.320 0.000 0.000 0.279 249 K C -0.275 176.368 176.600 0.072 0.000 0.993 249 K CA 0.794 57.122 56.287 0.067 0.000 1.030 249 K CB 0.028 32.588 32.500 0.101 0.000 0.891 249 K HN 0.589 nan 8.250 nan 0.000 0.488 250 K N 2.949 123.336 120.400 -0.022 0.000 2.293 250 K HA 0.353 4.673 4.320 0.000 0.000 0.267 250 K C -1.144 175.432 176.600 -0.040 0.000 1.010 250 K CA -0.818 55.394 56.287 -0.124 0.000 0.875 250 K CB 1.574 33.688 32.500 -0.644 0.000 1.106 250 K HN 0.208 nan 8.250 nan 0.000 0.450 251 V N 4.482 124.528 119.914 0.219 0.000 2.495 251 V HA 0.423 4.543 4.120 0.000 0.000 0.298 251 V C -0.450 175.887 176.094 0.405 0.000 1.031 251 V CA -0.817 61.647 62.300 0.273 0.000 0.871 251 V CB 1.616 33.577 31.823 0.230 0.000 0.988 251 V HN 0.789 nan 8.190 nan 0.000 0.432 252 M N 5.273 125.087 119.600 0.356 0.000 2.311 252 M HA 0.686 5.166 4.480 0.000 0.000 0.325 252 M C -1.753 174.742 176.300 0.325 0.000 1.061 252 M CA -0.527 54.980 55.300 0.345 0.000 0.957 252 M CB 1.835 34.620 32.600 0.308 0.000 1.646 252 M HN 0.444 nan 8.290 nan 0.000 0.434 253 V N 6.214 126.284 119.914 0.258 0.000 2.378 253 V HA 0.460 4.580 4.120 0.000 0.000 0.288 253 V C -0.685 175.544 176.094 0.225 0.000 1.016 253 V CA -0.618 61.838 62.300 0.260 0.000 0.840 253 V CB 1.435 33.368 31.823 0.183 0.000 0.994 253 V HN 0.716 nan 8.190 nan 0.000 0.431 254 I N 5.512 126.222 120.570 0.234 0.000 2.412 254 I HA 0.607 4.777 4.170 0.000 0.000 0.296 254 I C -0.207 176.022 176.117 0.186 0.000 0.987 254 I CA -0.418 61.008 61.300 0.210 0.000 1.180 254 I CB 2.017 40.131 38.000 0.190 0.000 1.340 254 I HN 0.306 nan 8.210 nan 0.000 0.455 255 V N 3.971 123.988 119.914 0.173 0.000 2.577 255 V HA 0.830 4.950 4.120 0.000 0.000 0.303 255 V C -0.270 175.915 176.094 0.152 0.000 1.042 255 V CA -0.422 61.927 62.300 0.082 0.000 0.872 255 V CB 1.717 33.499 31.823 -0.067 0.000 0.998 255 V HN 0.849 nan 8.190 nan 0.000 0.423 256 T N 1.296 115.957 114.554 0.178 0.000 2.840 256 T HA 0.433 4.783 4.350 0.000 0.000 0.317 256 T C -1.280 173.616 174.700 0.327 0.000 1.401 256 T CA -0.110 62.139 62.100 0.249 0.000 1.028 256 T CB 2.114 71.208 68.868 0.376 0.000 1.317 256 T HN 0.894 nan 8.240 nan 0.000 0.495 257 D N 0.736 121.278 120.400 0.237 0.000 2.571 257 D HA 0.400 5.040 4.640 0.000 0.000 0.239 257 D C 0.445 176.651 176.300 -0.158 0.000 1.267 257 D CA -0.160 53.941 54.000 0.167 0.000 0.823 257 D CB 0.342 41.145 40.800 0.005 0.000 1.056 257 D HN 0.854 nan 8.370 nan 0.000 0.494 258 G N -0.361 108.394 108.800 -0.076 0.000 2.673 258 G HA2 0.353 4.313 3.960 0.000 0.000 0.292 258 G HA3 0.353 4.313 3.960 0.000 0.000 0.292 258 G C -1.292 173.643 174.900 0.060 0.000 1.450 258 G CA -0.896 44.014 45.100 -0.316 0.000 0.837 258 G HN 0.002 nan 8.290 nan 0.000 0.505 259 E N 1.057 121.265 120.200 0.013 0.000 2.417 259 E HA 0.279 4.629 4.350 0.000 0.000 0.261 259 E C 1.030 177.663 176.600 0.056 0.000 1.000 259 E CA 0.162 56.672 56.400 0.184 0.000 0.919 259 E CB 0.627 30.393 29.700 0.109 0.000 0.955 259 E HN 0.580 nan 8.360 nan 0.000 0.455 260 S N 3.061 118.839 115.700 0.131 0.000 2.573 260 S HA -0.009 4.461 4.470 0.000 0.000 0.277 260 S C 0.718 175.336 174.600 0.030 0.000 1.346 260 S CA -0.447 57.823 58.200 0.116 0.000 1.034 260 S CB 0.692 63.969 63.200 0.128 0.000 0.879 260 S HN 0.553 nan 8.310 nan 0.000 0.528 261 H N 0.990 120.136 119.070 0.127 0.000 2.535 261 H HA 0.027 4.583 4.556 0.000 0.000 0.273 261 H C -0.101 175.314 175.328 0.144 0.000 0.983 261 H CA 1.101 57.220 56.048 0.119 0.000 1.238 261 H CB -0.020 29.793 29.762 0.084 0.000 1.412 261 H HN 0.790 nan 8.280 nan 0.000 0.562 262 D N -0.111 120.424 120.400 0.226 0.000 3.071 262 D HA 0.021 4.661 4.640 0.000 0.000 0.259 262 D C 0.943 177.375 176.300 0.219 0.000 1.331 262 D CA -0.296 53.829 54.000 0.209 0.000 0.861 262 D CB -0.328 40.543 40.800 0.119 0.000 1.059 262 D HN 0.039 nan 8.370 nan 0.000 0.486 263 N N 0.689 119.525 118.700 0.227 0.000 2.091 263 N HA -0.245 4.495 4.740 0.000 0.000 0.193 263 N C 1.027 176.568 175.510 0.052 0.000 1.021 263 N CA 1.237 54.333 53.050 0.076 0.000 0.862 263 N CB -0.389 38.070 38.487 -0.048 0.000 1.018 263 N HN 0.340 nan 8.380 nan 0.000 0.429 264 Y N 1.419 121.727 120.300 0.012 0.000 1.977 264 Y HA -0.249 4.301 4.550 0.000 0.000 0.264 264 Y C 2.374 178.273 175.900 -0.002 0.000 1.167 264 Y CA 1.912 60.015 58.100 0.006 0.000 1.102 264 Y CB -0.668 37.798 38.460 0.011 0.000 0.948 264 Y HN 0.252 nan 8.280 nan 0.000 0.489 265 R N 0.526 121.140 120.500 0.189 0.000 2.363 265 R HA 0.142 4.482 4.340 0.000 0.000 0.236 265 R C 1.373 177.699 176.300 0.043 0.000 0.966 265 R CA 0.240 56.393 56.100 0.089 0.000 1.100 265 R CB -0.425 29.916 30.300 0.068 0.000 1.125 265 R HN 0.303 nan 8.270 nan 0.000 0.514 266 L N 1.113 122.357 121.223 0.036 0.000 2.156 266 L HA 0.010 4.350 4.340 0.000 0.000 0.208 266 L C 2.139 179.001 176.870 -0.014 0.000 1.095 266 L CA 1.723 56.566 54.840 0.004 0.000 0.770 266 L CB -0.372 41.687 42.059 -0.001 0.000 0.914 266 L HN 0.176 nan 8.230 nan 0.000 0.439 267 K N -0.593 119.798 120.400 -0.015 0.000 2.002 267 K HA -0.189 4.131 4.320 0.000 0.000 0.209 267 K C 2.079 178.667 176.600 -0.020 0.000 1.048 267 K CA 1.835 58.106 56.287 -0.027 0.000 0.930 267 K CB -0.191 32.292 32.500 -0.028 0.000 0.714 267 K HN 0.467 nan 8.250 nan 0.000 0.438 268 Q N -0.235 119.562 119.800 -0.005 0.000 2.030 268 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 268 Q C 2.112 178.107 176.000 -0.008 0.000 0.986 268 Q CA 2.000 57.800 55.803 -0.003 0.000 0.843 268 Q CB -0.264 28.479 28.738 0.009 0.000 0.904 268 Q HN 0.137 nan 8.270 nan 0.000 0.420 269 V N 1.345 121.255 119.914 -0.006 0.000 2.252 269 V HA -0.287 3.833 4.120 0.000 0.000 0.249 269 V C 2.252 178.335 176.094 -0.018 0.000 1.056 269 V CA 1.536 63.831 62.300 -0.009 0.000 1.022 269 V CB -0.611 31.206 31.823 -0.011 0.000 0.641 269 V HN 0.394 nan 8.190 nan 0.000 0.445 270 I N -0.078 120.476 120.570 -0.027 0.000 2.264 270 I HA -0.268 3.902 4.170 0.000 0.000 0.248 270 I C 2.532 178.623 176.117 -0.044 0.000 1.111 270 I CA 1.793 63.069 61.300 -0.039 0.000 1.382 270 I CB -1.163 36.806 38.000 -0.052 0.000 1.060 270 I HN 0.430 nan 8.210 nan 0.000 0.418 271 Q N 1.436 121.214 119.800 -0.037 0.000 1.993 271 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 271 Q C 1.776 177.756 176.000 -0.034 0.000 0.984 271 Q CA 1.984 57.765 55.803 -0.037 0.000 0.837 271 Q CB -0.251 28.471 28.738 -0.028 0.000 0.902 271 Q HN 0.398 nan 8.270 nan 0.000 0.423 272 D N -0.900 119.486 120.400 -0.025 0.000 2.182 272 D HA -0.157 4.483 4.640 0.000 0.000 0.201 272 D C 1.841 178.122 176.300 -0.032 0.000 0.986 272 D CA 1.177 55.164 54.000 -0.021 0.000 0.847 272 D CB -0.421 40.374 40.800 -0.008 0.000 0.942 272 D HN 0.331 nan 8.370 nan 0.000 0.467 273 C N 0.810 120.088 119.300 -0.038 0.000 2.450 273 C HA -0.020 4.440 4.460 0.000 0.000 0.279 273 C C 2.518 177.462 174.990 -0.078 0.000 1.335 273 C CA 0.152 59.136 59.018 -0.057 0.000 1.749 273 C CB -0.369 27.343 27.740 -0.046 0.000 1.963 273 C HN 0.305 nan 8.230 nan 0.000 0.501 274 E N 1.185 121.343 120.200 -0.070 0.000 2.072 274 E HA -0.131 4.219 4.350 0.000 0.000 0.190 274 E C 1.479 178.040 176.600 -0.065 0.000 0.982 274 E CA 1.241 57.595 56.400 -0.076 0.000 0.803 274 E CB -0.448 29.209 29.700 -0.071 0.000 0.755 274 E HN 0.594 nan 8.360 nan 0.000 0.453 275 D N 0.670 121.039 120.400 -0.052 0.000 2.309 275 D HA -0.110 4.530 4.640 0.000 0.000 0.212 275 D C 0.807 177.079 176.300 -0.048 0.000 0.968 275 D CA 0.752 54.726 54.000 -0.043 0.000 0.882 275 D CB -0.051 40.730 40.800 -0.032 0.000 0.918 275 D HN 0.326 nan 8.370 nan 0.000 0.503 276 E N 0.180 120.341 120.200 -0.065 0.000 2.501 276 E HA 0.100 4.450 4.350 0.000 0.000 0.200 276 E C -0.402 176.131 176.600 -0.112 0.000 1.016 276 E CA -0.270 56.081 56.400 -0.082 0.000 0.921 276 E CB 0.145 29.790 29.700 -0.092 0.000 1.034 276 E HN 0.109 nan 8.360 nan 0.000 0.468 277 N N 1.259 119.901 118.700 -0.097 0.000 2.714 277 N HA -0.196 4.544 4.740 0.000 0.000 0.253 277 N C -0.695 174.734 175.510 -0.135 0.000 1.024 277 N CA 0.860 53.852 53.050 -0.097 0.000 0.726 277 N CB -1.402 37.044 38.487 -0.069 0.000 0.908 277 N HN 0.351 nan 8.380 nan 0.000 0.542 278 I N 1.138 121.611 120.570 -0.161 0.000 2.306 278 I HA 0.060 4.230 4.170 0.000 0.000 0.288 278 I C 0.663 176.711 176.117 -0.115 0.000 1.036 278 I CA -0.559 60.625 61.300 -0.193 0.000 1.221 278 I CB 0.903 38.760 38.000 -0.239 0.000 1.385 278 I HN -0.144 nan 8.210 nan 0.000 0.472 279 Q N 6.691 126.453 119.800 -0.063 0.000 2.274 279 Q HA 0.167 4.507 4.340 0.000 0.000 0.280 279 Q C -0.347 175.648 176.000 -0.008 0.000 1.047 279 Q CA 0.558 56.322 55.803 -0.065 0.000 0.907 279 Q CB 0.613 29.411 28.738 0.101 0.000 1.171 279 Q HN 0.531 nan 8.270 nan 0.000 0.381 280 R N 2.512 122.892 120.500 -0.200 0.000 2.437 280 R HA 0.497 4.837 4.340 0.000 0.000 0.310 280 R C -0.817 175.395 176.300 -0.146 0.000 0.955 280 R CA -0.431 55.637 56.100 -0.054 0.000 0.851 280 R CB 1.071 31.333 30.300 -0.063 0.000 1.161 280 R HN 0.319 nan 8.270 nan 0.000 0.446 281 F N 1.273 121.334 119.950 0.186 0.000 2.449 281 F HA 0.345 4.872 4.527 0.000 0.000 0.342 281 F C 0.504 176.456 175.800 0.252 0.000 1.127 281 F CA -0.632 57.538 58.000 0.283 0.000 0.975 281 F CB 2.023 41.201 39.000 0.297 0.000 1.146 281 F HN 0.427 nan 8.300 nan 0.000 0.444 282 S N 3.516 119.471 115.700 0.424 0.000 2.568 282 S HA 0.927 5.397 4.470 0.000 0.000 0.302 282 S C -0.881 173.945 174.600 0.377 0.000 1.082 282 S CA -0.706 57.706 58.200 0.354 0.000 1.009 282 S CB 1.907 65.279 63.200 0.287 0.000 1.069 282 S HN 0.475 nan 8.310 nan 0.000 0.500 283 I N 0.922 121.633 120.570 0.236 0.000 2.619 283 I HA 0.653 4.823 4.170 0.000 0.000 0.292 283 I C -0.535 175.637 176.117 0.093 0.000 1.100 283 I CA -1.010 60.347 61.300 0.096 0.000 1.043 283 I CB 2.247 40.236 38.000 -0.019 0.000 1.239 283 I HN 0.896 nan 8.210 nan 0.000 0.420 284 A N 6.509 129.355 122.820 0.042 0.000 2.311 284 A HA 0.788 5.108 4.320 0.000 0.000 0.306 284 A C -0.848 176.854 177.584 0.195 0.000 1.189 284 A CA -0.434 51.688 52.037 0.143 0.000 0.791 284 A CB 0.509 19.531 19.000 0.037 0.000 1.172 284 A HN 0.548 nan 8.150 nan 0.000 0.481 285 I N 3.099 123.836 120.570 0.280 0.000 2.337 285 I HA 0.127 4.297 4.170 0.000 0.000 0.291 285 I C 0.879 177.223 176.117 0.379 0.000 1.046 285 I CA 0.313 61.751 61.300 0.231 0.000 1.324 285 I CB 1.017 39.116 38.000 0.165 0.000 1.409 285 I HN 0.656 nan 8.210 nan 0.000 0.494 286 L N 6.070 127.484 121.223 0.319 0.000 2.611 286 L HA 0.182 4.522 4.340 0.000 0.000 0.229 286 L C 2.140 179.184 176.870 0.290 0.000 1.137 286 L CA 0.108 55.169 54.840 0.368 0.000 0.901 286 L CB -0.740 41.491 42.059 0.288 0.000 1.098 286 L HN 0.882 nan 8.230 nan 0.000 0.456 287 G N 0.545 109.491 108.800 0.243 0.000 2.721 287 G HA2 -0.351 3.609 3.960 0.000 0.000 0.218 287 G HA3 -0.351 3.609 3.960 0.000 0.000 0.218 287 G C 1.124 176.079 174.900 0.092 0.000 1.265 287 G CA 1.234 46.430 45.100 0.160 0.000 0.796 287 G HN 0.366 nan 8.290 nan 0.000 0.620 288 H N -0.401 118.646 119.070 -0.039 0.000 2.289 288 H HA -0.135 4.421 4.556 0.000 0.000 0.294 288 H C 2.389 177.594 175.328 -0.206 0.000 1.095 288 H CA 1.973 57.916 56.048 -0.175 0.000 1.256 288 H CB -0.836 28.729 29.762 -0.329 0.000 1.359 288 H HN 0.539 nan 8.280 nan 0.000 0.487 289 Y N 0.668 121.011 120.300 0.072 0.000 2.128 289 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 289 Y C 2.426 178.347 175.900 0.035 0.000 1.154 289 Y CA 1.319 59.436 58.100 0.029 0.000 1.149 289 Y CB -0.209 38.266 38.460 0.025 0.000 0.976 289 Y HN 0.255 nan 8.280 nan 0.000 0.505 290 N N -0.088 118.728 118.700 0.192 0.000 2.244 290 N HA -0.110 4.630 4.740 0.000 0.000 0.183 290 N C 1.812 177.354 175.510 0.053 0.000 1.016 290 N CA 1.042 54.162 53.050 0.116 0.000 0.866 290 N CB -0.283 38.268 38.487 0.106 0.000 0.980 290 N HN 0.405 nan 8.380 nan 0.000 0.430 291 R N 0.095 120.602 120.500 0.012 0.000 2.066 291 R HA 0.006 4.346 4.340 0.000 0.000 0.232 291 R C 1.590 177.874 176.300 -0.026 0.000 1.131 291 R CA 1.205 57.288 56.100 -0.029 0.000 0.955 291 R CB -0.438 29.808 30.300 -0.090 0.000 0.851 291 R HN 0.111 nan 8.270 nan 0.000 0.432 292 G N 1.242 110.021 108.800 -0.035 0.000 3.414 292 G HA2 -0.060 3.900 3.960 0.000 0.000 0.258 292 G HA3 -0.060 3.900 3.960 0.000 0.000 0.258 292 G C -0.377 174.529 174.900 0.010 0.000 1.348 292 G CA -0.424 44.660 45.100 -0.027 0.000 1.319 292 G HN 0.274 nan 8.290 nan 0.000 0.555 293 N N -0.359 118.356 118.700 0.025 0.000 2.700 293 N HA -0.150 4.590 4.740 0.000 0.000 0.265 293 N C -0.208 175.341 175.510 0.064 0.000 0.975 293 N CA 0.901 53.976 53.050 0.042 0.000 0.800 293 N CB -0.797 37.706 38.487 0.027 0.000 0.908 293 N HN 0.417 nan 8.380 nan 0.000 0.551 294 L N -0.508 120.780 121.223 0.108 0.000 2.346 294 L HA 0.379 4.719 4.340 0.000 0.000 0.274 294 L C 0.957 177.931 176.870 0.173 0.000 1.007 294 L CA -0.784 54.147 54.840 0.153 0.000 0.818 294 L CB 1.916 44.104 42.059 0.215 0.000 1.284 294 L HN 0.093 nan 8.230 nan 0.000 0.424 295 S N 0.217 115.985 115.700 0.114 0.000 2.566 295 S HA 0.055 4.525 4.470 0.000 0.000 0.280 295 S C 0.903 175.512 174.600 0.016 0.000 1.343 295 S CA 0.427 58.664 58.200 0.062 0.000 1.036 295 S CB 0.627 63.845 63.200 0.030 0.000 0.866 295 S HN 0.824 nan 8.310 nan 0.000 0.526 296 T N -0.009 114.535 114.554 -0.018 0.000 3.004 296 T HA 0.198 4.548 4.350 0.000 0.000 0.266 296 T C 1.254 175.920 174.700 -0.057 0.000 0.986 296 T CA 0.325 62.362 62.100 -0.104 0.000 0.902 296 T CB -0.215 68.684 68.868 0.052 0.000 1.118 296 T HN 0.788 nan 8.240 nan 0.000 0.522 297 E N 2.592 122.771 120.200 -0.035 0.000 2.058 297 E HA -0.212 4.139 4.350 0.000 0.000 0.194 297 E C 2.118 178.679 176.600 -0.065 0.000 0.997 297 E CA 1.178 57.553 56.400 -0.040 0.000 0.801 297 E CB -0.330 29.352 29.700 -0.031 0.000 0.746 297 E HN 0.465 nan 8.360 nan 0.000 0.450 298 K N -0.339 120.025 120.400 -0.060 0.000 2.113 298 K HA -0.220 4.100 4.320 0.000 0.000 0.208 298 K C 1.919 178.498 176.600 -0.034 0.000 1.047 298 K CA 1.651 57.906 56.287 -0.053 0.000 0.928 298 K CB -0.289 32.187 32.500 -0.039 0.000 0.716 298 K HN 0.230 nan 8.250 nan 0.000 0.446 299 F N 0.737 120.539 119.950 -0.247 0.000 2.074 299 F HA -0.125 4.402 4.527 0.000 0.000 0.293 299 F C 1.825 177.544 175.800 -0.135 0.000 1.116 299 F CA 1.017 58.873 58.000 -0.240 0.000 1.212 299 F CB -0.689 38.013 39.000 -0.497 0.000 0.998 299 F HN -0.228 nan 8.300 nan 0.000 0.471 300 V N 0.692 120.444 119.914 -0.270 0.000 2.380 300 V HA -0.316 3.804 4.120 0.000 0.000 0.251 300 V C 2.412 178.258 176.094 -0.413 0.000 1.063 300 V CA 2.286 64.396 62.300 -0.317 0.000 1.055 300 V CB -0.802 30.974 31.823 -0.078 0.000 0.657 300 V HN 0.355 nan 8.190 nan 0.000 0.455 301 E N 0.429 120.459 120.200 -0.283 0.000 2.106 301 E HA -0.219 4.131 4.350 0.000 0.000 0.192 301 E C 2.195 178.627 176.600 -0.280 0.000 0.984 301 E CA 1.653 57.889 56.400 -0.274 0.000 0.806 301 E CB -0.292 29.305 29.700 -0.172 0.000 0.750 301 E HN 0.688 nan 8.360 nan 0.000 0.458 302 E N -0.336 119.725 120.200 -0.233 0.000 2.085 302 E HA -0.184 4.166 4.350 0.000 0.000 0.194 302 E C 1.737 178.202 176.600 -0.226 0.000 0.994 302 E CA 1.504 57.800 56.400 -0.174 0.000 0.801 302 E CB -0.065 29.596 29.700 -0.064 0.000 0.743 302 E HN 0.266 nan 8.360 nan 0.000 0.453 303 I N 1.276 121.630 120.570 -0.359 0.000 2.286 303 I HA -0.184 3.986 4.170 0.000 0.000 0.245 303 I C 2.211 178.113 176.117 -0.358 0.000 1.104 303 I CA 1.244 62.374 61.300 -0.285 0.000 1.397 303 I CB -1.101 36.755 38.000 -0.240 0.000 1.072 303 I HN 0.096 nan 8.210 nan 0.000 0.417 304 K N 1.172 121.127 120.400 -0.742 0.000 2.103 304 K HA -0.158 4.162 4.320 0.000 0.000 0.207 304 K C 2.211 178.593 176.600 -0.362 0.000 1.048 304 K CA 1.895 57.699 56.287 -0.805 0.000 0.930 304 K CB -0.227 31.743 32.500 -0.882 0.000 0.716 304 K HN 0.421 nan 8.250 nan 0.000 0.444 305 S N 0.917 116.446 115.700 -0.285 0.000 2.442 305 S HA -0.089 4.381 4.470 0.000 0.000 0.236 305 S C 1.880 176.398 174.600 -0.137 0.000 1.007 305 S CA 0.802 58.892 58.200 -0.184 0.000 0.965 305 S CB -0.408 62.699 63.200 -0.154 0.000 0.773 305 S HN 0.219 nan 8.310 nan 0.000 0.504 306 I N 1.621 122.118 120.570 -0.121 0.000 2.617 306 I HA 0.100 4.270 4.170 0.000 0.000 0.256 306 I C 1.740 177.822 176.117 -0.059 0.000 1.167 306 I CA 0.310 61.571 61.300 -0.065 0.000 1.469 306 I CB -0.550 37.437 38.000 -0.021 0.000 1.098 306 I HN 0.378 nan 8.210 nan 0.000 0.436 307 A N 0.232 123.010 122.820 -0.070 0.000 2.310 307 A HA 0.401 4.721 4.320 0.000 0.000 0.260 307 A C 0.343 177.811 177.584 -0.194 0.000 1.112 307 A CA -0.068 51.922 52.037 -0.078 0.000 0.804 307 A CB 0.304 19.314 19.000 0.016 0.000 1.081 307 A HN 0.155 nan 8.150 nan 0.000 0.499 308 S N 0.344 115.814 115.700 -0.383 0.000 2.578 308 S HA 0.350 4.820 4.470 0.000 0.000 0.283 308 S C -0.335 173.999 174.600 -0.443 0.000 1.195 308 S CA -0.610 57.278 58.200 -0.520 0.000 1.050 308 S CB 0.789 63.485 63.200 -0.841 0.000 1.012 308 S HN 0.643 nan 8.310 nan 0.000 0.511 309 E N 3.607 123.652 120.200 -0.258 0.000 2.360 309 E HA 0.158 4.508 4.350 0.000 0.000 0.269 309 E C -2.141 174.439 176.600 -0.033 0.000 1.022 309 E CA -1.807 54.529 56.400 -0.106 0.000 0.887 309 E CB 0.066 29.715 29.700 -0.084 0.000 0.990 309 E HN 0.335 nan 8.360 nan 0.000 0.426 310 P HA -0.009 nan 4.420 nan 0.000 0.280 310 P C 0.856 178.227 177.300 0.118 0.000 1.300 310 P CA -0.027 63.123 63.100 0.083 0.000 0.785 310 P CB 0.875 32.606 31.700 0.051 0.000 0.874 311 T N 3.238 117.808 114.554 0.026 0.000 2.668 311 T HA -0.283 4.067 4.350 0.000 0.000 0.265 311 T C 1.544 176.266 174.700 0.037 0.000 1.041 311 T CA 2.591 64.694 62.100 0.006 0.000 1.160 311 T CB -0.465 68.361 68.868 -0.070 0.000 0.857 311 T HN 0.635 nan 8.240 nan 0.000 0.455 312 E N -0.197 120.005 120.200 0.002 0.000 2.110 312 E HA -0.108 4.242 4.350 0.000 0.000 0.193 312 E C 2.040 178.564 176.600 -0.127 0.000 0.988 312 E CA 1.011 57.391 56.400 -0.034 0.000 0.804 312 E CB -0.141 29.537 29.700 -0.037 0.000 0.745 312 E HN 0.325 nan 8.360 nan 0.000 0.458 313 K N -0.042 120.271 120.400 -0.146 0.000 2.417 313 K HA 0.073 4.393 4.320 0.000 0.000 0.196 313 K C 0.507 176.801 176.600 -0.511 0.000 1.023 313 K CA 0.277 56.387 56.287 -0.295 0.000 1.122 313 K CB 0.393 32.722 32.500 -0.286 0.000 0.850 313 K HN 0.435 nan 8.250 nan 0.000 0.521 314 H N -1.937 117.046 119.070 -0.145 0.000 3.398 314 H HA 0.114 4.670 4.556 0.000 0.000 0.260 314 H C -0.658 174.706 175.328 0.061 0.000 1.189 314 H CA -0.305 55.639 56.048 -0.174 0.000 1.145 314 H CB 0.615 30.137 29.762 -0.400 0.000 1.599 314 H HN -0.026 nan 8.280 nan 0.000 0.615 315 F N 1.140 120.998 119.950 -0.154 0.000 2.508 315 F HA 0.526 5.053 4.527 0.000 0.000 0.325 315 F C -1.624 173.976 175.800 -0.334 0.000 1.090 315 F CA -1.352 56.587 58.000 -0.102 0.000 0.945 315 F CB 0.957 39.898 39.000 -0.098 0.000 1.156 315 F HN -0.262 nan 8.300 nan 0.000 0.463 316 F N 3.957 123.431 119.950 -0.794 0.000 2.556 316 F HA 0.396 4.923 4.527 0.000 0.000 0.314 316 F C -0.213 175.025 175.800 -0.938 0.000 1.106 316 F CA -0.869 56.738 58.000 -0.655 0.000 0.911 316 F CB 1.667 40.525 39.000 -0.238 0.000 1.190 316 F HN 0.375 nan 8.300 nan 0.000 0.448 317 N N 1.434 119.874 118.700 -0.434 0.000 2.362 317 N HA 0.724 5.464 4.740 0.000 0.000 0.298 317 N C -1.558 173.914 175.510 -0.062 0.000 1.048 317 N CA -0.210 52.680 53.050 -0.266 0.000 0.858 317 N CB 2.233 40.630 38.487 -0.150 0.000 1.218 317 N HN 0.343 nan 8.380 nan 0.000 0.488 318 V N 1.298 121.209 119.914 -0.005 0.000 2.841 318 V HA 0.219 4.339 4.120 0.000 0.000 0.310 318 V C 1.266 177.401 176.094 0.068 0.000 1.090 318 V CA -0.639 61.675 62.300 0.024 0.000 0.930 318 V CB 1.842 33.663 31.823 -0.004 0.000 1.014 318 V HN 0.834 nan 8.190 nan 0.000 0.425 319 S N 1.519 117.256 115.700 0.062 0.000 2.371 319 S HA -0.008 4.462 4.470 0.000 0.000 0.224 319 S C 0.400 175.054 174.600 0.089 0.000 1.029 319 S CA 1.126 59.373 58.200 0.078 0.000 0.978 319 S CB -0.177 63.058 63.200 0.057 0.000 0.833 319 S HN 0.972 nan 8.310 nan 0.000 0.466 320 D N -0.890 119.553 120.400 0.071 0.000 2.665 320 D HA 0.253 4.893 4.640 0.000 0.000 0.287 320 D C -0.044 176.288 176.300 0.053 0.000 1.266 320 D CA -0.574 53.473 54.000 0.079 0.000 0.830 320 D CB 0.775 41.612 40.800 0.062 0.000 1.356 320 D HN -0.137 nan 8.370 nan 0.000 0.437 321 E N -0.201 120.039 120.200 0.066 0.000 2.136 321 E HA -0.159 4.191 4.350 0.000 0.000 0.202 321 E C 1.949 178.547 176.600 -0.004 0.000 1.019 321 E CA 1.317 57.731 56.400 0.024 0.000 0.819 321 E CB -0.171 29.556 29.700 0.045 0.000 0.739 321 E HN 0.369 nan 8.360 nan 0.000 0.458 322 L N -0.177 121.053 121.223 0.011 0.000 2.012 322 L HA -0.160 4.180 4.340 0.000 0.000 0.210 322 L C 2.228 179.104 176.870 0.010 0.000 1.073 322 L CA 1.976 56.820 54.840 0.006 0.000 0.748 322 L CB -1.585 40.481 42.059 0.012 0.000 0.891 322 L HN 0.173 nan 8.230 nan 0.000 0.431 323 A N -0.748 122.080 122.820 0.013 0.000 2.216 323 A HA -0.103 4.217 4.320 0.000 0.000 0.214 323 A C 2.373 179.965 177.584 0.012 0.000 1.160 323 A CA 0.550 52.596 52.037 0.016 0.000 0.725 323 A CB -0.497 18.516 19.000 0.022 0.000 0.784 323 A HN 0.374 nan 8.150 nan 0.000 0.472 324 L N -0.122 121.094 121.223 -0.013 0.000 2.021 324 L HA -0.297 4.043 4.340 0.000 0.000 0.215 324 L C 2.764 179.722 176.870 0.147 0.000 1.074 324 L CA 2.029 56.845 54.840 -0.039 0.000 0.760 324 L CB -0.848 41.101 42.059 -0.183 0.000 0.889 324 L HN 0.495 nan 8.230 nan 0.000 0.433 325 V N -2.811 117.188 119.914 0.142 0.000 2.282 325 V HA -0.287 3.833 4.120 0.000 0.000 0.249 325 V C 2.177 178.302 176.094 0.052 0.000 1.057 325 V CA 2.170 64.532 62.300 0.105 0.000 1.032 325 V CB -2.114 29.732 31.823 0.039 0.000 0.645 325 V HN 0.683 nan 8.190 nan 0.000 0.447 326 T N -2.924 111.652 114.554 0.038 0.000 3.816 326 T HA 0.180 4.530 4.350 0.000 0.000 0.256 326 T C 0.982 175.700 174.700 0.030 0.000 1.117 326 T CA 1.448 63.564 62.100 0.026 0.000 0.973 326 T CB -0.715 68.170 68.868 0.027 0.000 1.070 326 T HN 0.618 nan 8.240 nan 0.000 0.604 327 I N -0.623 119.957 120.570 0.017 0.000 5.046 327 I HA 0.046 4.216 4.170 0.000 0.000 0.341 327 I C 1.998 178.035 176.117 -0.133 0.000 1.257 327 I CA 0.219 61.494 61.300 -0.042 0.000 1.421 327 I CB 0.699 38.649 38.000 -0.083 0.000 1.495 327 I HN 0.228 nan 8.210 nan 0.000 0.518 328 V N -0.528 119.338 119.914 -0.080 0.000 2.453 328 V HA -0.304 3.816 4.120 0.000 0.000 0.252 328 V C 2.228 178.227 176.094 -0.158 0.000 1.068 328 V CA 2.230 64.419 62.300 -0.184 0.000 1.070 328 V CB -0.943 30.739 31.823 -0.234 0.000 0.664 328 V HN 0.378 nan 8.190 nan 0.000 0.461 329 K N 0.822 121.169 120.400 -0.088 0.000 1.985 329 K HA -0.084 4.236 4.320 0.000 0.000 0.210 329 K C 2.350 178.935 176.600 -0.025 0.000 1.047 329 K CA 1.721 57.978 56.287 -0.050 0.000 0.932 329 K CB -0.584 31.906 32.500 -0.017 0.000 0.716 329 K HN 0.564 nan 8.250 nan 0.000 0.439 330 A N 1.665 124.495 122.820 0.017 0.000 1.902 330 A HA -0.156 4.164 4.320 0.000 0.000 0.217 330 A C 2.158 179.805 177.584 0.104 0.000 1.181 330 A CA 1.278 53.390 52.037 0.125 0.000 0.623 330 A CB -0.691 18.486 19.000 0.296 0.000 0.818 330 A HN 0.445 nan 8.150 nan 0.000 0.443 331 L N -0.602 120.503 121.223 -0.196 0.000 1.994 331 L HA -0.143 4.197 4.340 0.000 0.000 0.208 331 L C 2.611 179.345 176.870 -0.227 0.000 1.071 331 L CA 1.708 56.319 54.840 -0.383 0.000 0.745 331 L CB -0.836 40.842 42.059 -0.635 0.000 0.892 331 L HN 0.456 nan 8.230 nan 0.000 0.431 332 G N 0.048 108.731 108.800 -0.195 0.000 2.491 332 G HA2 -0.346 3.614 3.960 0.000 0.000 0.218 332 G HA3 -0.346 3.614 3.960 0.000 0.000 0.218 332 G C 1.302 176.156 174.900 -0.076 0.000 1.180 332 G CA 1.010 46.018 45.100 -0.154 0.000 0.774 332 G HN 0.703 nan 8.290 nan 0.000 0.562 333 E N 0.085 120.280 120.200 -0.008 0.000 2.107 333 E HA -0.058 4.292 4.350 0.000 0.000 0.191 333 E C 2.423 179.086 176.600 0.105 0.000 0.982 333 E CA 0.721 57.163 56.400 0.069 0.000 0.809 333 E CB -0.315 29.431 29.700 0.076 0.000 0.756 333 E HN 0.392 nan 8.360 nan 0.000 0.459 334 R N 0.878 121.429 120.500 0.086 0.000 2.091 334 R HA -0.076 4.264 4.340 0.000 0.000 0.238 334 R C 2.445 178.728 176.300 -0.028 0.000 1.136 334 R CA 1.730 57.906 56.100 0.127 0.000 0.959 334 R CB -0.386 30.090 30.300 0.295 0.000 0.856 334 R HN 0.444 nan 8.270 nan 0.000 0.437 335 I N 1.167 121.561 120.570 -0.292 0.000 3.291 335 I HA -0.035 4.136 4.170 0.000 0.000 0.279 335 I C -0.362 175.410 176.117 -0.575 0.000 1.294 335 I CA 0.052 61.005 61.300 -0.578 0.000 1.428 335 I CB -0.190 37.341 38.000 -0.781 0.000 1.070 335 I HN 0.172 nan 8.210 nan 0.000 0.478 336 F N 0.000 119.942 119.950 -0.014 0.000 2.286 336 F HA 0.000 4.527 4.527 0.000 0.000 0.279 336 F CA 0.000 58.002 58.000 0.003 0.000 1.383 336 F CB 0.000 39.020 39.000 0.033 0.000 1.145 336 F HN 0.000 nan 8.300 nan 0.000 0.574