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 2bp5_1_M DATA FIRST_RESID 159 DATA SEQUENCE IGWRREGIKY RRNELFLDVL ESVNLLMSPQ GQVLSAHVSG RVVMKSYLSG DATA SEQUENCE MPECKFGMND KXXXXXXXXX XXXXXXXXXX XSIAIDDCTF HQCVRLSXXX DATA SEQUENCE XERSISFIPP DGEFELMRYR TTKDIILPFR VIPLVREVGR TKLEVKVVIK DATA SEQUENCE SNFKPSLLAQ KIEVRIPTPL NTSGVQVICM KGKAKYKASE NAIVWKIKRM DATA SEQUENCE AGMKESQISA EIELLPTNDK KKWARPPISM NFEVPFAPSG LKVRYLKVFE DATA SEQUENCE PKLNYSDHDV IKWVRYIGRS GIYETRC 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 159 I HA 0.000 nan 4.170 nan 0.000 0.288 159 I C 0.000 175.778 176.117 -0.565 0.000 1.063 159 I CA 0.000 60.816 61.300 -0.807 0.000 1.566 159 I CB 0.000 37.450 38.000 -0.917 0.000 1.214 160 G N 3.146 111.732 108.800 -0.356 0.000 2.880 160 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.209 160 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.209 160 G C 0.781 175.678 174.900 -0.005 0.000 1.157 160 G CA 0.309 45.343 45.100 -0.109 0.000 0.779 160 G HN 0.834 nan 8.290 nan 0.000 0.539 161 W N -0.068 121.246 121.300 0.024 0.000 3.077 161 W HA 0.474 5.133 4.660 -0.001 0.000 0.266 161 W C 0.495 177.016 176.519 0.004 0.000 1.300 161 W CA -0.862 56.499 57.345 0.028 0.000 1.586 161 W CB 0.397 29.897 29.460 0.067 0.000 1.103 161 W HN -0.035 nan 8.180 nan 0.000 0.652 162 R N 2.414 122.776 120.500 -0.230 0.000 2.510 162 R HA 0.221 4.560 4.340 -0.001 0.000 0.287 162 R C 0.528 176.745 176.300 -0.137 0.000 1.084 162 R CA -0.673 55.359 56.100 -0.113 0.000 0.934 162 R CB 1.242 31.485 30.300 -0.095 0.000 1.201 162 R HN 0.155 nan 8.270 nan 0.000 0.431 163 R N 2.368 122.834 120.500 -0.056 0.000 2.828 163 R HA 0.091 4.430 4.340 -0.001 0.000 0.270 163 R C -0.141 176.131 176.300 -0.046 0.000 1.244 163 R CA 0.088 56.156 56.100 -0.053 0.000 1.143 163 R CB 0.393 30.678 30.300 -0.024 0.000 1.128 163 R HN 0.777 nan 8.270 nan 0.000 0.587 164 E N -1.481 118.697 120.200 -0.036 0.000 2.465 164 E HA 0.163 4.512 4.350 -0.001 0.000 0.209 164 E C 0.831 177.423 176.600 -0.014 0.000 0.951 164 E CA 0.245 56.628 56.400 -0.028 0.000 0.997 164 E CB 0.351 30.029 29.700 -0.035 0.000 1.025 164 E HN 0.864 nan 8.360 nan 0.000 0.500 165 G N 1.237 110.025 108.800 -0.019 0.000 3.678 165 G HA2 0.237 4.196 3.960 -0.001 0.000 0.287 165 G HA3 0.237 4.196 3.960 -0.001 0.000 0.287 165 G C 0.012 174.887 174.900 -0.041 0.000 1.280 165 G CA -0.285 44.801 45.100 -0.023 0.000 1.118 165 G HN 0.033 nan 8.290 nan 0.000 0.563 166 I N 0.518 121.069 120.570 -0.033 0.000 2.331 166 I HA 0.373 4.542 4.170 -0.001 0.000 0.292 166 I C -0.082 175.973 176.117 -0.103 0.000 0.998 166 I CA -0.265 60.985 61.300 -0.084 0.000 1.267 166 I CB 1.543 39.538 38.000 -0.008 0.000 1.386 166 I HN -0.077 nan 8.210 nan 0.000 0.476 167 K N 5.818 126.061 120.400 -0.262 0.000 2.501 167 K HA 0.595 4.915 4.320 -0.001 0.000 0.252 167 K C -1.790 174.585 176.600 -0.376 0.000 0.934 167 K CA -0.702 55.464 56.287 -0.201 0.000 0.797 167 K CB 2.407 34.851 32.500 -0.092 0.000 1.270 167 K HN 0.322 nan 8.250 nan 0.000 0.431 168 Y N 0.582 120.873 120.300 -0.015 0.000 2.433 168 Y HA 0.240 4.789 4.550 -0.001 0.000 0.337 168 Y C 0.754 176.617 175.900 -0.062 0.000 1.026 168 Y CA -1.120 56.968 58.100 -0.019 0.000 1.037 168 Y CB 1.796 40.263 38.460 0.011 0.000 1.245 168 Y HN 0.472 nan 8.280 nan 0.000 0.443 169 R N 1.432 121.999 120.500 0.111 0.000 2.081 169 R HA 0.004 4.343 4.340 -0.001 0.000 0.235 169 R C 0.126 176.437 176.300 0.017 0.000 1.131 169 R CA 1.503 57.628 56.100 0.041 0.000 0.960 169 R CB 0.059 30.382 30.300 0.037 0.000 0.856 169 R HN 0.645 nan 8.270 nan 0.000 0.436 170 R N 1.582 122.108 120.500 0.045 0.000 2.272 170 R HA 0.250 4.589 4.340 -0.001 0.000 0.323 170 R C -1.093 175.192 176.300 -0.024 0.000 1.002 170 R CA -0.419 55.684 56.100 0.005 0.000 0.900 170 R CB 0.474 30.786 30.300 0.021 0.000 1.151 170 R HN 0.191 nan 8.270 nan 0.000 0.507 171 N N 3.376 122.018 118.700 -0.096 0.000 2.406 171 N HA 0.080 4.819 4.740 -0.001 0.000 0.251 171 N C -0.842 174.622 175.510 -0.077 0.000 1.069 171 N CA 0.130 53.098 53.050 -0.137 0.000 0.947 171 N CB 1.685 39.961 38.487 -0.352 0.000 1.111 171 N HN 0.588 nan 8.380 nan 0.000 0.497 172 E N 2.140 122.320 120.200 -0.034 0.000 2.331 172 E HA 0.457 4.807 4.350 -0.001 0.000 0.275 172 E C -1.500 175.101 176.600 0.000 0.000 0.895 172 E CA -0.804 55.585 56.400 -0.018 0.000 0.753 172 E CB 1.474 31.216 29.700 0.070 0.000 1.216 172 E HN 0.399 nan 8.360 nan 0.000 0.434 173 L N 0.019 121.162 121.223 -0.133 0.000 2.371 173 L HA 0.744 5.083 4.340 -0.001 0.000 0.262 173 L C -1.464 175.244 176.870 -0.270 0.000 1.006 173 L CA -0.681 54.105 54.840 -0.091 0.000 0.818 173 L CB 1.237 43.285 42.059 -0.018 0.000 1.354 173 L HN 0.350 nan 8.230 nan 0.000 0.415 174 F N 1.936 121.963 119.950 0.129 0.000 2.493 174 F HA 0.729 5.255 4.527 -0.001 0.000 0.329 174 F C -0.522 175.275 175.800 -0.005 0.000 1.126 174 F CA -0.526 57.545 58.000 0.118 0.000 0.937 174 F CB 2.023 41.067 39.000 0.074 0.000 1.146 174 F HN 0.323 nan 8.300 nan 0.000 0.442 175 L N 3.745 125.046 121.223 0.130 0.000 2.333 175 L HA 0.510 4.849 4.340 -0.001 0.000 0.280 175 L C -1.178 175.655 176.870 -0.061 0.000 1.004 175 L CA -0.765 54.057 54.840 -0.031 0.000 0.820 175 L CB 1.665 43.678 42.059 -0.078 0.000 1.247 175 L HN 0.474 nan 8.230 nan 0.000 0.416 176 D N 2.786 123.119 120.400 -0.112 0.000 2.308 176 D HA 0.378 5.017 4.640 -0.001 0.000 0.242 176 D C -0.586 175.628 176.300 -0.142 0.000 1.059 176 D CA -0.177 53.747 54.000 -0.127 0.000 0.830 176 D CB 2.715 43.454 40.800 -0.101 0.000 1.161 176 D HN -0.008 nan 8.370 nan 0.000 0.494 177 V N 3.605 123.426 119.914 -0.154 0.000 2.328 177 V HA 0.346 4.465 4.120 -0.001 0.000 0.278 177 V C -0.095 176.015 176.094 0.026 0.000 1.021 177 V CA -0.619 61.667 62.300 -0.023 0.000 0.838 177 V CB 0.837 32.681 31.823 0.036 0.000 0.999 177 V HN 0.341 nan 8.190 nan 0.000 0.447 178 L N 5.585 126.809 121.223 0.002 0.000 2.316 178 L HA 0.614 4.953 4.340 -0.001 0.000 0.280 178 L C -0.036 176.797 176.870 -0.062 0.000 1.006 178 L CA -0.209 54.608 54.840 -0.038 0.000 0.836 178 L CB 1.415 43.428 42.059 -0.077 0.000 1.221 178 L HN 0.564 nan 8.230 nan 0.000 0.418 179 E N 1.768 121.943 120.200 -0.042 0.000 2.238 179 E HA 0.461 4.810 4.350 -0.001 0.000 0.267 179 E C -0.890 175.660 176.600 -0.084 0.000 0.887 179 E CA -0.574 55.785 56.400 -0.068 0.000 0.769 179 E CB 2.680 32.391 29.700 0.018 0.000 1.187 179 E HN 0.467 nan 8.360 nan 0.000 0.416 180 S N 2.077 117.718 115.700 -0.099 0.000 2.449 180 S HA 0.384 4.854 4.470 -0.001 0.000 0.310 180 S C -0.867 173.687 174.600 -0.076 0.000 1.096 180 S CA -0.704 57.433 58.200 -0.105 0.000 1.095 180 S CB 1.444 64.578 63.200 -0.110 0.000 1.007 180 S HN 0.278 nan 8.310 nan 0.000 0.474 181 V N 5.429 125.312 119.914 -0.050 0.000 2.398 181 V HA 0.552 4.672 4.120 -0.001 0.000 0.286 181 V C -0.996 175.121 176.094 0.038 0.000 1.026 181 V CA -0.669 61.647 62.300 0.027 0.000 0.868 181 V CB 1.213 33.146 31.823 0.183 0.000 0.982 181 V HN 1.007 nan 8.190 nan 0.000 0.443 182 N N 6.101 124.717 118.700 -0.139 0.000 2.362 182 N HA 0.610 5.349 4.740 -0.001 0.000 0.298 182 N C -1.378 174.041 175.510 -0.151 0.000 1.048 182 N CA -0.435 52.498 53.050 -0.194 0.000 0.858 182 N CB 2.560 40.696 38.487 -0.585 0.000 1.218 182 N HN 0.564 nan 8.380 nan 0.000 0.488 183 L N 2.017 123.152 121.223 -0.147 0.000 2.455 183 L HA 0.555 4.894 4.340 -0.001 0.000 0.264 183 L C -1.952 174.801 176.870 -0.195 0.000 0.968 183 L CA -0.813 53.883 54.840 -0.240 0.000 0.827 183 L CB 1.997 43.702 42.059 -0.590 0.000 1.317 183 L HN 0.410 nan 8.230 nan 0.000 0.407 184 L N 5.204 126.350 121.223 -0.128 0.000 2.372 184 L HA 0.749 5.088 4.340 -0.001 0.000 0.273 184 L C -1.120 175.700 176.870 -0.084 0.000 0.989 184 L CA -0.327 54.459 54.840 -0.090 0.000 0.841 184 L CB 1.475 43.507 42.059 -0.045 0.000 1.225 184 L HN 0.850 nan 8.230 nan 0.000 0.414 185 M N 4.072 123.620 119.600 -0.087 0.000 2.364 185 M HA 0.610 5.090 4.480 -0.001 0.000 0.334 185 M C 0.059 176.337 176.300 -0.037 0.000 1.107 185 M CA -0.082 55.180 55.300 -0.063 0.000 0.988 185 M CB 1.785 34.342 32.600 -0.072 0.000 1.673 185 M HN 0.749 nan 8.290 nan 0.000 0.441 186 S N 4.721 120.406 115.700 -0.026 0.000 2.589 186 S HA 0.395 4.864 4.470 -0.001 0.000 0.265 186 S C -2.096 172.497 174.600 -0.013 0.000 1.342 186 S CA -0.738 57.450 58.200 -0.020 0.000 1.005 186 S CB 0.172 63.364 63.200 -0.015 0.000 0.909 186 S HN 0.687 nan 8.310 nan 0.000 0.555 187 P HA -0.054 nan 4.420 nan 0.000 0.217 187 P C 0.625 177.927 177.300 0.003 0.000 1.150 187 P CA 1.229 64.326 63.100 -0.005 0.000 0.832 187 P CB -0.067 31.626 31.700 -0.011 0.000 0.787 188 Q N -0.703 119.097 119.800 0.000 0.000 2.294 188 Q HA 0.293 4.632 4.340 -0.001 0.000 0.256 188 Q C 1.015 177.018 176.000 0.005 0.000 0.907 188 Q CA 0.277 56.082 55.803 0.004 0.000 0.954 188 Q CB -0.946 27.793 28.738 0.001 0.000 1.102 188 Q HN 0.192 nan 8.270 nan 0.000 0.429 189 G N 0.226 109.029 108.800 0.006 0.000 2.186 189 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.266 189 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.266 189 G C 0.133 175.034 174.900 0.001 0.000 0.982 189 G CA 0.118 45.222 45.100 0.007 0.000 0.670 189 G HN 0.304 nan 8.290 nan 0.000 0.533 190 Q N -0.191 119.607 119.800 -0.003 0.000 2.314 190 Q HA 0.470 4.809 4.340 -0.001 0.000 0.258 190 Q C 0.607 176.601 176.000 -0.011 0.000 0.954 190 Q CA -0.415 55.385 55.803 -0.005 0.000 0.890 190 Q CB 1.471 30.206 28.738 -0.004 0.000 1.210 190 Q HN 0.187 nan 8.270 nan 0.000 0.410 191 V N 5.468 125.376 119.914 -0.010 0.000 2.415 191 V HA -0.020 4.099 4.120 -0.001 0.000 0.267 191 V C 1.533 177.618 176.094 -0.014 0.000 1.042 191 V CA 0.280 62.569 62.300 -0.018 0.000 1.000 191 V CB -0.007 31.811 31.823 -0.010 0.000 1.015 191 V HN 0.715 nan 8.190 nan 0.000 0.478 192 L N 3.525 124.736 121.223 -0.020 0.000 2.240 192 L HA 0.161 4.500 4.340 -0.001 0.000 0.211 192 L C 0.969 177.838 176.870 -0.002 0.000 1.106 192 L CA 0.888 55.721 54.840 -0.011 0.000 0.793 192 L CB 0.089 42.139 42.059 -0.016 0.000 0.927 192 L HN 0.689 nan 8.230 nan 0.000 0.446 193 S N -0.990 114.708 115.700 -0.004 0.000 2.579 193 S HA 0.715 5.184 4.470 -0.001 0.000 0.290 193 S C -1.729 172.879 174.600 0.014 0.000 1.123 193 S CA -0.203 58.009 58.200 0.020 0.000 0.894 193 S CB 1.633 64.851 63.200 0.030 0.000 1.095 193 S HN 0.146 nan 8.310 nan 0.000 0.450 194 A N 3.071 125.922 122.820 0.052 0.000 2.532 194 A HA 0.796 5.116 4.320 -0.001 0.000 0.296 194 A C -1.152 176.505 177.584 0.121 0.000 1.058 194 A CA -0.504 51.552 52.037 0.032 0.000 0.729 194 A CB 0.763 19.775 19.000 0.020 0.000 1.285 194 A HN 1.655 nan 8.150 nan 0.000 0.396 195 H N -1.394 117.696 119.070 0.034 0.000 3.017 195 H HA 0.816 5.371 4.556 -0.001 0.000 0.346 195 H C -1.854 173.502 175.328 0.046 0.000 1.286 195 H CA -1.161 54.909 56.048 0.037 0.000 1.120 195 H CB 1.457 31.231 29.762 0.020 0.000 1.860 195 H HN 0.547 nan 8.280 nan 0.000 0.542 196 V N 2.057 122.086 119.914 0.191 0.000 2.487 196 V HA 0.482 4.602 4.120 -0.001 0.000 0.298 196 V C -0.503 175.666 176.094 0.125 0.000 1.028 196 V CA -0.670 61.695 62.300 0.109 0.000 0.860 196 V CB 1.765 33.656 31.823 0.112 0.000 0.991 196 V HN 0.947 nan 8.190 nan 0.000 0.427 197 S N 2.985 118.709 115.700 0.040 0.000 2.489 197 S HA 0.876 5.345 4.470 -0.001 0.000 0.291 197 S C 0.237 174.640 174.600 -0.328 0.000 1.151 197 S CA -0.503 57.624 58.200 -0.122 0.000 1.082 197 S CB 1.793 64.961 63.200 -0.053 0.000 1.019 197 S HN 1.113 nan 8.310 nan 0.000 0.492 198 G N 1.594 109.952 108.800 -0.736 0.000 2.672 198 G HA2 0.747 4.706 3.960 -0.001 0.000 0.292 198 G HA3 0.747 4.706 3.960 -0.001 0.000 0.292 198 G C -1.453 172.973 174.900 -0.790 0.000 1.375 198 G CA -1.115 43.427 45.100 -0.931 0.000 0.890 198 G HN 0.717 nan 8.290 nan 0.000 0.476 199 R N -0.486 119.813 120.500 -0.334 0.000 2.725 199 R HA 0.688 5.027 4.340 -0.001 0.000 0.277 199 R C -1.674 174.624 176.300 -0.004 0.000 0.987 199 R CA -0.860 55.167 56.100 -0.122 0.000 0.901 199 R CB 2.107 32.322 30.300 -0.143 0.000 1.207 199 R HN 0.290 nan 8.270 nan 0.000 0.463 200 V N 2.403 122.311 119.914 -0.010 0.000 2.370 200 V HA 0.288 4.408 4.120 -0.001 0.000 0.279 200 V C -0.027 175.898 176.094 -0.282 0.000 1.029 200 V CA -0.700 61.522 62.300 -0.131 0.000 0.870 200 V CB 1.488 33.194 31.823 -0.195 0.000 0.984 200 V HN 0.504 nan 8.190 nan 0.000 0.451 201 V N 6.278 126.027 119.914 -0.276 0.000 2.547 201 V HA 0.535 4.654 4.120 -0.001 0.000 0.299 201 V C -0.040 175.821 176.094 -0.388 0.000 1.040 201 V CA -0.492 61.595 62.300 -0.355 0.000 0.913 201 V CB 1.777 33.461 31.823 -0.232 0.000 0.992 201 V HN 0.888 nan 8.190 nan 0.000 0.449 202 M N 4.323 123.587 119.600 -0.561 0.000 2.393 202 M HA 0.559 5.038 4.480 -0.001 0.000 0.316 202 M C -1.172 175.005 176.300 -0.205 0.000 1.087 202 M CA -0.625 54.436 55.300 -0.398 0.000 0.937 202 M CB 1.770 34.052 32.600 -0.530 0.000 1.668 202 M HN 0.530 nan 8.290 nan 0.000 0.438 203 K N 2.943 123.321 120.400 -0.037 0.000 2.483 203 K HA 0.414 4.733 4.320 -0.001 0.000 0.256 203 K C -1.162 175.377 176.600 -0.102 0.000 0.961 203 K CA -0.439 55.826 56.287 -0.037 0.000 0.873 203 K CB 1.714 34.265 32.500 0.086 0.000 1.107 203 K HN 0.700 nan 8.250 nan 0.000 0.432 204 S N 2.140 117.639 115.700 -0.335 0.000 2.521 204 S HA 0.489 4.959 4.470 -0.001 0.000 0.295 204 S C -0.999 173.153 174.600 -0.747 0.000 1.098 204 S CA -0.763 57.242 58.200 -0.324 0.000 0.999 204 S CB 0.542 63.732 63.200 -0.016 0.000 1.034 204 S HN 0.503 nan 8.310 nan 0.000 0.483 205 Y N 3.031 123.243 120.300 -0.147 0.000 2.787 205 Y HA 0.515 5.065 4.550 -0.001 0.000 0.352 205 Y C -0.440 175.166 175.900 -0.490 0.000 1.027 205 Y CA -0.743 56.937 58.100 -0.701 0.000 1.219 205 Y CB 0.665 38.536 38.460 -0.981 0.000 1.110 205 Y HN 0.480 nan 8.280 nan 0.000 0.614 206 L N 1.188 122.442 121.223 0.052 0.000 2.362 206 L HA 0.561 4.900 4.340 -0.001 0.000 0.271 206 L C -0.078 177.000 176.870 0.346 0.000 1.002 206 L CA -0.911 54.035 54.840 0.176 0.000 0.818 206 L CB 2.294 44.455 42.059 0.170 0.000 1.298 206 L HN 0.296 nan 8.230 nan 0.000 0.420 207 S N 1.138 116.969 115.700 0.218 0.000 2.513 207 S HA 0.698 5.167 4.470 -0.001 0.000 0.276 207 S C 0.533 175.336 174.600 0.339 0.000 1.254 207 S CA 0.528 58.862 58.200 0.223 0.000 1.053 207 S CB 1.361 64.574 63.200 0.022 0.000 0.958 207 S HN 1.013 nan 8.310 nan 0.000 0.491 208 G N 3.248 112.172 108.800 0.206 0.000 2.662 208 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.236 208 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.236 208 G C -0.801 174.168 174.900 0.115 0.000 1.212 208 G CA -0.354 44.840 45.100 0.157 0.000 0.968 208 G HN 0.565 nan 8.290 nan 0.000 0.576 209 M N 2.552 122.210 119.600 0.095 0.000 2.067 209 M HA 0.331 4.811 4.480 -0.001 0.000 0.214 209 M C -2.793 173.551 176.300 0.075 0.000 0.891 209 M CA -1.347 53.994 55.300 0.069 0.000 0.697 209 M CB 1.212 33.827 32.600 0.024 0.000 1.616 209 M HN 0.415 nan 8.290 nan 0.000 0.354 210 P HA 0.343 nan 4.420 nan 0.000 0.282 210 P C -0.912 176.409 177.300 0.034 0.000 1.249 210 P CA -0.099 63.042 63.100 0.068 0.000 0.806 210 P CB 1.164 32.929 31.700 0.109 0.000 0.984 211 E N 1.016 121.236 120.200 0.034 0.000 2.073 211 E HA 0.319 4.669 4.350 -0.001 0.000 0.269 211 E C -0.613 175.968 176.600 -0.032 0.000 0.917 211 E CA -0.523 55.892 56.400 0.025 0.000 0.757 211 E CB 0.271 30.036 29.700 0.108 0.000 1.111 211 E HN 0.429 nan 8.360 nan 0.000 0.410 212 C N 2.939 122.060 119.300 -0.299 0.000 2.366 212 C HA 0.486 4.945 4.460 -0.001 0.000 0.345 212 C C 0.107 174.909 174.990 -0.313 0.000 1.209 212 C CA -1.215 57.578 59.018 -0.374 0.000 2.050 212 C CB 0.451 27.867 27.740 -0.540 0.000 2.359 212 C HN 0.589 nan 8.230 nan 0.000 0.527 213 K N 1.455 121.865 120.400 0.018 0.000 2.367 213 K HA 0.357 4.676 4.320 -0.001 0.000 0.263 213 K C -1.121 175.747 176.600 0.446 0.000 1.000 213 K CA -0.230 56.215 56.287 0.263 0.000 0.891 213 K CB 1.258 33.978 32.500 0.368 0.000 1.117 213 K HN 0.642 nan 8.250 nan 0.000 0.443 214 F N 2.211 122.368 119.950 0.344 0.000 2.445 214 F HA 0.365 4.891 4.527 -0.001 0.000 0.359 214 F C 0.370 176.131 175.800 -0.065 0.000 1.101 214 F CA -0.460 57.662 58.000 0.204 0.000 1.177 214 F CB 0.793 39.998 39.000 0.341 0.000 1.110 214 F HN 0.532 nan 8.300 nan 0.000 0.522 215 G N 8.058 116.249 108.800 -1.015 0.000 2.513 215 G HA2 0.618 4.577 3.960 -0.001 0.000 0.317 215 G HA3 0.618 4.577 3.960 -0.001 0.000 0.317 215 G C -1.108 173.115 174.900 -1.128 0.000 1.277 215 G CA -0.907 43.413 45.100 -1.300 0.000 0.955 215 G HN 0.818 nan 8.290 nan 0.000 0.484 216 M N 0.804 119.952 119.600 -0.753 0.000 2.846 216 M HA 0.527 5.007 4.480 -0.001 0.000 0.282 216 M C -0.796 175.349 176.300 -0.258 0.000 1.266 216 M CA -1.025 53.990 55.300 -0.475 0.000 0.766 216 M CB 1.977 34.298 32.600 -0.465 0.000 1.739 216 M HN 0.330 nan 8.290 nan 0.000 0.442 217 N N 0.021 118.629 118.700 -0.153 0.000 3.091 217 N HA 0.113 4.852 4.740 -0.001 0.000 0.301 217 N C -1.064 174.398 175.510 -0.080 0.000 1.325 217 N CA -0.285 52.710 53.050 -0.091 0.000 1.143 217 N CB -0.480 37.974 38.487 -0.054 0.000 1.450 217 N HN 0.690 nan 8.380 nan 0.000 0.542 218 D N 0.462 120.803 120.400 -0.099 0.000 2.608 218 D HA 0.096 4.736 4.640 -0.001 0.000 0.224 218 D C -0.324 175.954 176.300 -0.036 0.000 1.123 218 D CA -0.005 53.954 54.000 -0.069 0.000 1.030 218 D CB 0.083 40.839 40.800 -0.075 0.000 1.093 218 D HN 0.210 nan 8.370 nan 0.000 0.497 241 I N 0.164 120.725 120.570 -0.016 0.000 2.918 241 I HA 0.997 5.166 4.170 -0.001 0.000 0.316 241 I C 0.107 176.221 176.117 -0.005 0.000 1.001 241 I CA -0.703 60.594 61.300 -0.004 0.000 1.142 241 I CB 1.012 39.014 38.000 0.004 0.000 1.356 241 I HN 0.414 nan 8.210 nan 0.000 0.524 242 A N 5.379 128.206 122.820 0.012 0.000 2.277 242 A HA 0.689 5.009 4.320 -0.001 0.000 0.318 242 A C -0.392 177.211 177.584 0.030 0.000 1.339 242 A CA -0.495 51.553 52.037 0.018 0.000 0.875 242 A CB -0.185 18.830 19.000 0.025 0.000 1.158 242 A HN 0.671 nan 8.150 nan 0.000 0.514 243 I N 2.619 123.200 120.570 0.019 0.000 2.312 243 I HA 0.141 4.310 4.170 -0.001 0.000 0.291 243 I C -0.108 176.040 176.117 0.051 0.000 1.031 243 I CA -0.432 60.889 61.300 0.036 0.000 1.293 243 I CB 1.409 39.404 38.000 -0.008 0.000 1.403 243 I HN 0.607 nan 8.210 nan 0.000 0.484 244 D N 4.211 124.651 120.400 0.066 0.000 2.355 244 D HA -0.004 4.636 4.640 -0.001 0.000 0.218 244 D C 0.233 176.561 176.300 0.047 0.000 1.004 244 D CA 0.893 54.923 54.000 0.051 0.000 0.880 244 D CB 0.101 40.929 40.800 0.046 0.000 0.911 244 D HN 0.729 nan 8.370 nan 0.000 0.528 245 D N -0.731 119.705 120.400 0.060 0.000 3.056 245 D HA 0.011 4.650 4.640 -0.001 0.000 0.303 245 D C -1.461 174.871 176.300 0.054 0.000 1.195 245 D CA -0.636 53.397 54.000 0.055 0.000 0.721 245 D CB 0.343 41.166 40.800 0.038 0.000 1.276 245 D HN 0.094 nan 8.370 nan 0.000 0.452 246 C N -0.752 118.566 119.300 0.030 0.000 3.182 246 C HA 0.627 5.086 4.460 -0.001 0.000 0.451 246 C C 0.037 174.974 174.990 -0.088 0.000 0.922 246 C CA -0.223 58.769 59.018 -0.045 0.000 1.138 246 C CB -0.070 27.601 27.740 -0.115 0.000 1.601 246 C HN 0.971 nan 8.230 nan 0.000 0.649 247 T N 0.404 114.906 114.554 -0.087 0.000 2.868 247 T HA 0.724 5.073 4.350 -0.001 0.000 0.292 247 T C -0.443 174.120 174.700 -0.228 0.000 1.028 247 T CA 0.020 62.099 62.100 -0.034 0.000 1.059 247 T CB 0.805 69.671 68.868 -0.003 0.000 0.991 247 T HN 0.688 nan 8.240 nan 0.000 0.531 248 F N -0.591 119.364 119.950 0.009 0.000 2.613 248 F HA 0.397 4.924 4.527 -0.001 0.000 0.342 248 F C 0.874 176.670 175.800 -0.006 0.000 1.066 248 F CA -1.155 56.848 58.000 0.005 0.000 1.002 248 F CB 1.129 40.130 39.000 0.002 0.000 1.319 248 F HN 0.687 nan 8.300 nan 0.000 0.495 249 H N 1.444 120.586 119.070 0.120 0.000 2.582 249 H HA 0.063 4.618 4.556 -0.001 0.000 0.345 249 H C 1.010 176.265 175.328 -0.121 0.000 1.104 249 H CA 0.140 56.182 56.048 -0.011 0.000 1.390 249 H CB 1.436 31.215 29.762 0.029 0.000 1.461 249 H HN 0.820 nan 8.280 nan 0.000 0.551 250 Q N 2.938 122.323 119.800 -0.691 0.000 2.167 250 Q HA -0.303 4.036 4.340 -0.001 0.000 0.218 250 Q C 1.961 177.647 176.000 -0.523 0.000 1.033 250 Q CA 3.078 58.546 55.803 -0.559 0.000 0.918 250 Q CB -0.391 27.931 28.738 -0.692 0.000 1.019 250 Q HN 0.798 nan 8.270 nan 0.000 0.417 251 C N -0.640 118.231 119.300 -0.715 0.000 2.525 251 C HA 0.383 4.842 4.460 -0.001 0.000 0.279 251 C C 0.711 175.650 174.990 -0.085 0.000 1.437 251 C CA -1.025 57.542 59.018 -0.750 0.000 1.704 251 C CB -1.302 25.860 27.740 -0.962 0.000 1.672 251 C HN 0.180 nan 8.230 nan 0.000 0.582 252 V N 2.947 122.836 119.914 -0.041 0.000 2.465 252 V HA 0.390 4.509 4.120 -0.001 0.000 0.279 252 V C 0.155 176.247 176.094 -0.004 0.000 1.045 252 V CA -0.120 62.198 62.300 0.030 0.000 0.938 252 V CB 0.707 32.504 31.823 -0.043 0.000 0.986 252 V HN 0.369 nan 8.190 nan 0.000 0.467 253 R N 4.536 125.070 120.500 0.057 0.000 2.202 253 R HA 0.380 4.719 4.340 -0.001 0.000 0.334 253 R C 0.765 177.040 176.300 -0.042 0.000 1.036 253 R CA -0.401 55.719 56.100 0.033 0.000 0.878 253 R CB 0.969 31.324 30.300 0.091 0.000 1.067 253 R HN 0.645 nan 8.270 nan 0.000 0.457 254 L N 0.812 121.994 121.223 -0.068 0.000 2.131 254 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 254 L C 1.338 178.132 176.870 -0.127 0.000 1.092 254 L CA 1.372 56.130 54.840 -0.136 0.000 0.759 254 L CB -0.291 41.722 42.059 -0.077 0.000 0.903 254 L HN 0.614 nan 8.230 nan 0.000 0.435 261 R N 0.763 121.281 120.500 0.029 0.000 4.825 261 R HA 0.177 4.516 4.340 -0.001 0.000 0.189 261 R C 0.459 176.779 176.300 0.033 0.000 2.283 261 R CA 0.089 56.206 56.100 0.027 0.000 1.847 261 R CB -1.287 29.023 30.300 0.017 0.000 1.229 261 R HN 0.245 nan 8.270 nan 0.000 0.742 262 S N 0.042 115.777 115.700 0.059 0.000 2.580 262 S HA 0.291 4.760 4.470 -0.001 0.000 0.261 262 S C 0.664 175.326 174.600 0.103 0.000 1.366 262 S CA -0.159 58.090 58.200 0.082 0.000 0.996 262 S CB 0.137 63.421 63.200 0.139 0.000 0.902 262 S HN 0.616 nan 8.310 nan 0.000 0.566 263 I N 1.606 122.273 120.570 0.162 0.000 2.385 263 I HA 0.302 4.471 4.170 -0.001 0.000 0.294 263 I C 0.102 176.436 176.117 0.361 0.000 0.988 263 I CA 0.172 61.601 61.300 0.215 0.000 1.265 263 I CB 1.655 39.853 38.000 0.329 0.000 1.388 263 I HN 0.305 nan 8.210 nan 0.000 0.480 264 S N 5.943 121.847 115.700 0.339 0.000 2.538 264 S HA 0.845 5.314 4.470 -0.001 0.000 0.288 264 S C -0.893 173.987 174.600 0.466 0.000 1.108 264 S CA -0.560 57.841 58.200 0.335 0.000 0.971 264 S CB 1.398 64.706 63.200 0.180 0.000 1.041 264 S HN 0.489 nan 8.310 nan 0.000 0.483 265 F N -0.052 119.995 119.950 0.163 0.000 2.770 265 F HA 0.659 5.185 4.527 -0.001 0.000 0.313 265 F C -1.919 173.997 175.800 0.194 0.000 1.154 265 F CA -1.289 56.811 58.000 0.167 0.000 0.923 265 F CB 0.791 39.876 39.000 0.142 0.000 1.301 265 F HN 0.342 nan 8.300 nan 0.000 0.449 266 I N 3.801 124.592 120.570 0.368 0.000 2.354 266 I HA 0.372 4.541 4.170 -0.001 0.000 0.286 266 I C -2.385 174.024 176.117 0.487 0.000 1.007 266 I CA -2.198 59.293 61.300 0.318 0.000 1.167 266 I CB 2.078 40.263 38.000 0.307 0.000 1.320 266 I HN 0.309 nan 8.210 nan 0.000 0.458 267 P HA 0.303 nan 4.420 nan 0.000 0.277 267 P C -2.661 174.621 177.300 -0.031 0.000 1.240 267 P CA -1.870 61.267 63.100 0.062 0.000 0.798 267 P CB 0.160 32.009 31.700 0.248 0.000 0.979 268 P HA 0.062 nan 4.420 nan 0.000 0.269 268 P C -0.218 177.050 177.300 -0.053 0.000 1.217 268 P CA 0.300 63.343 63.100 -0.095 0.000 0.783 268 P CB 0.104 31.655 31.700 -0.248 0.000 0.898 269 D N 0.104 120.538 120.400 0.055 0.000 2.382 269 D HA 0.403 5.042 4.640 -0.001 0.000 0.245 269 D C 1.058 177.387 176.300 0.048 0.000 1.120 269 D CA 1.439 55.489 54.000 0.083 0.000 0.890 269 D CB 0.160 41.055 40.800 0.158 0.000 1.201 269 D HN 0.643 nan 8.370 nan 0.000 0.433 270 G N 2.626 111.383 108.800 -0.072 0.000 2.498 270 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.245 270 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.245 270 G C -0.460 174.424 174.900 -0.027 0.000 1.204 270 G CA -0.026 45.022 45.100 -0.087 0.000 0.933 270 G HN 0.699 nan 8.290 nan 0.000 0.574 271 E N 0.927 121.159 120.200 0.053 0.000 2.156 271 E HA 0.613 4.963 4.350 -0.001 0.000 0.279 271 E C -0.534 176.158 176.600 0.152 0.000 0.965 271 E CA -0.484 55.948 56.400 0.053 0.000 0.789 271 E CB 0.825 30.533 29.700 0.013 0.000 1.098 271 E HN 0.903 nan 8.360 nan 0.000 0.397 272 F N 0.779 120.647 119.950 -0.136 0.000 2.685 272 F HA 0.478 5.004 4.527 -0.001 0.000 0.315 272 F C -0.727 174.958 175.800 -0.190 0.000 1.126 272 F CA -1.229 56.665 58.000 -0.177 0.000 0.950 272 F CB 1.101 39.904 39.000 -0.328 0.000 1.360 272 F HN 0.249 nan 8.300 nan 0.000 0.469 273 E N 2.043 122.090 120.200 -0.254 0.000 2.152 273 E HA 0.208 4.557 4.350 -0.001 0.000 0.285 273 E C -0.076 176.302 176.600 -0.370 0.000 1.043 273 E CA -0.507 55.703 56.400 -0.317 0.000 0.839 273 E CB 1.470 31.113 29.700 -0.094 0.000 1.069 273 E HN 0.813 nan 8.360 nan 0.000 0.399 274 L N 6.158 127.014 121.223 -0.611 0.000 2.034 274 L HA 0.093 4.433 4.340 -0.001 0.000 0.203 274 L C 0.561 177.325 176.870 -0.177 0.000 1.074 274 L CA 1.591 56.157 54.840 -0.456 0.000 0.748 274 L CB 0.019 41.679 42.059 -0.664 0.000 0.905 274 L HN 0.718 nan 8.230 nan 0.000 0.439 275 M N -1.910 117.561 119.600 -0.215 0.000 2.622 275 M HA 0.469 4.948 4.480 -0.001 0.000 0.276 275 M C -0.734 175.490 176.300 -0.127 0.000 1.265 275 M CA -0.833 54.317 55.300 -0.250 0.000 0.850 275 M CB 2.280 34.602 32.600 -0.463 0.000 1.720 275 M HN -0.128 nan 8.290 nan 0.000 0.465 276 R N 1.262 121.678 120.500 -0.140 0.000 2.621 276 R HA 0.790 5.130 4.340 -0.001 0.000 0.292 276 R C -2.172 174.126 176.300 -0.005 0.000 0.969 276 R CA -0.454 55.591 56.100 -0.091 0.000 0.887 276 R CB 2.006 32.240 30.300 -0.110 0.000 1.180 276 R HN 0.873 nan 8.270 nan 0.000 0.450 277 Y N -0.427 119.805 120.300 -0.113 0.000 2.638 277 Y HA 0.600 5.150 4.550 -0.001 0.000 0.335 277 Y C -1.475 174.406 175.900 -0.031 0.000 1.155 277 Y CA -1.299 56.751 58.100 -0.084 0.000 1.046 277 Y CB 1.381 39.793 38.460 -0.080 0.000 1.303 277 Y HN 0.485 nan 8.280 nan 0.000 0.460 278 R N 0.509 121.107 120.500 0.163 0.000 2.795 278 R HA 0.859 5.198 4.340 -0.001 0.000 0.275 278 R C -1.676 174.731 176.300 0.178 0.000 0.981 278 R CA -0.705 55.458 56.100 0.104 0.000 0.917 278 R CB 2.526 32.841 30.300 0.024 0.000 1.202 278 R HN 0.975 nan 8.270 nan 0.000 0.469 279 T N 0.478 115.129 114.554 0.161 0.000 2.982 279 T HA 0.236 4.585 4.350 -0.001 0.000 0.321 279 T C 0.039 174.824 174.700 0.141 0.000 1.229 279 T CA -0.442 61.752 62.100 0.156 0.000 1.044 279 T CB 1.838 70.826 68.868 0.201 0.000 1.184 279 T HN 0.801 nan 8.240 nan 0.000 0.477 280 T N -1.651 112.968 114.554 0.109 0.000 3.010 280 T HA 0.253 4.602 4.350 -0.001 0.000 0.253 280 T C 0.498 175.246 174.700 0.080 0.000 0.939 280 T CA -0.189 61.973 62.100 0.103 0.000 0.910 280 T CB 0.258 69.174 68.868 0.079 0.000 1.226 280 T HN 0.298 nan 8.240 nan 0.000 0.508 281 K N 2.395 122.836 120.400 0.069 0.000 2.201 281 K HA 0.445 4.764 4.320 -0.001 0.000 0.278 281 K C -0.483 176.150 176.600 0.056 0.000 1.027 281 K CA -0.242 56.077 56.287 0.053 0.000 0.909 281 K CB 0.417 32.942 32.500 0.042 0.000 1.062 281 K HN 0.431 nan 8.250 nan 0.000 0.465 282 D N 0.509 120.938 120.400 0.048 0.000 2.775 282 D HA -0.167 4.472 4.640 -0.001 0.000 0.235 282 D C -0.289 176.047 176.300 0.059 0.000 1.120 282 D CA 0.626 54.653 54.000 0.044 0.000 0.708 282 D CB -1.126 39.694 40.800 0.033 0.000 1.084 282 D HN 0.491 nan 8.370 nan 0.000 0.434 283 I N 0.709 121.323 120.570 0.073 0.000 2.474 283 I HA 0.155 4.325 4.170 -0.001 0.000 0.287 283 I C 1.312 177.492 176.117 0.105 0.000 1.048 283 I CA -0.519 60.841 61.300 0.100 0.000 1.383 283 I CB 0.823 38.887 38.000 0.106 0.000 1.412 283 I HN -0.077 nan 8.210 nan 0.000 0.531 284 I N 7.065 127.715 120.570 0.133 0.000 2.379 284 I HA 0.101 4.270 4.170 -0.001 0.000 0.290 284 I C -0.126 176.114 176.117 0.204 0.000 1.063 284 I CA -0.041 61.346 61.300 0.145 0.000 1.351 284 I CB 0.309 38.408 38.000 0.164 0.000 1.410 284 I HN 0.301 nan 8.210 nan 0.000 0.505 285 L N 9.496 130.828 121.223 0.181 0.000 2.302 285 L HA 0.232 4.572 4.340 -0.001 0.000 0.285 285 L C -1.445 175.561 176.870 0.227 0.000 1.090 285 L CA -1.464 53.528 54.840 0.254 0.000 0.866 285 L CB 0.490 42.663 42.059 0.189 0.000 1.244 285 L HN 0.418 nan 8.230 nan 0.000 0.435 286 P HA -0.076 nan 4.420 nan 0.000 0.225 286 P C -0.350 176.773 177.300 -0.295 0.000 1.148 286 P CA 1.270 64.353 63.100 -0.028 0.000 0.779 286 P CB 0.181 31.645 31.700 -0.393 0.000 0.780 287 F N -1.665 118.300 119.950 0.026 0.000 2.588 287 F HA 0.524 5.050 4.527 -0.001 0.000 0.310 287 F C 0.521 176.435 175.800 0.190 0.000 1.082 287 F CA -1.157 56.871 58.000 0.046 0.000 0.929 287 F CB 1.932 40.869 39.000 -0.106 0.000 1.254 287 F HN -0.509 nan 8.300 nan 0.000 0.455 288 R N 1.533 122.229 120.500 0.325 0.000 2.534 288 R HA 0.824 5.163 4.340 -0.001 0.000 0.301 288 R C -2.201 174.238 176.300 0.232 0.000 0.961 288 R CA -0.493 55.745 56.100 0.231 0.000 0.871 288 R CB 1.684 32.060 30.300 0.127 0.000 1.170 288 R HN 0.487 nan 8.270 nan 0.000 0.446 289 V N 6.582 126.615 119.914 0.198 0.000 2.417 289 V HA 0.480 4.599 4.120 -0.001 0.000 0.291 289 V C -0.277 175.890 176.094 0.122 0.000 1.024 289 V CA -0.608 61.796 62.300 0.172 0.000 0.861 289 V CB 1.604 33.535 31.823 0.180 0.000 0.985 289 V HN 0.708 nan 8.190 nan 0.000 0.436 290 I N 7.645 128.286 120.570 0.118 0.000 2.464 290 I HA 0.380 4.550 4.170 -0.001 0.000 0.277 290 I C -2.490 173.678 176.117 0.085 0.000 1.040 290 I CA -1.602 59.750 61.300 0.088 0.000 1.153 290 I CB 2.141 40.188 38.000 0.078 0.000 1.274 290 I HN 0.451 nan 8.210 nan 0.000 0.469 291 P HA 0.449 nan 4.420 nan 0.000 0.290 291 P C -1.158 176.174 177.300 0.053 0.000 1.275 291 P CA -0.674 62.468 63.100 0.070 0.000 0.841 291 P CB 2.379 34.119 31.700 0.067 0.000 1.042 292 L N 3.395 124.648 121.223 0.049 0.000 2.438 292 L HA 0.535 4.875 4.340 -0.001 0.000 0.270 292 L C -1.307 175.587 176.870 0.041 0.000 0.972 292 L CA -0.677 54.186 54.840 0.039 0.000 0.831 292 L CB 2.194 44.271 42.059 0.030 0.000 1.273 292 L HN 0.099 nan 8.230 nan 0.000 0.405 293 V N 5.131 125.071 119.914 0.044 0.000 2.623 293 V HA 0.647 4.766 4.120 -0.001 0.000 0.304 293 V C -0.487 175.633 176.094 0.045 0.000 1.054 293 V CA -0.654 61.679 62.300 0.056 0.000 0.882 293 V CB 2.074 33.951 31.823 0.091 0.000 1.002 293 V HN 0.706 nan 8.190 nan 0.000 0.424 294 R N 2.488 123.009 120.500 0.036 0.000 2.574 294 R HA 0.518 4.857 4.340 -0.001 0.000 0.288 294 R C -0.946 175.366 176.300 0.021 0.000 1.004 294 R CA -0.616 55.499 56.100 0.025 0.000 0.895 294 R CB 2.420 32.727 30.300 0.012 0.000 1.191 294 R HN 0.821 nan 8.270 nan 0.000 0.444 295 E N 2.311 122.524 120.200 0.023 0.000 2.216 295 E HA 0.283 4.632 4.350 -0.001 0.000 0.279 295 E C -0.810 175.793 176.600 0.004 0.000 0.997 295 E CA -0.727 55.682 56.400 0.016 0.000 0.817 295 E CB 2.378 32.095 29.700 0.028 0.000 1.096 295 E HN 0.107 nan 8.360 nan 0.000 0.393 296 V N 3.583 123.493 119.914 -0.007 0.000 2.305 296 V HA 0.340 4.459 4.120 -0.001 0.000 0.275 296 V C 0.889 176.975 176.094 -0.013 0.000 1.020 296 V CA 0.172 62.466 62.300 -0.011 0.000 0.811 296 V CB 0.328 32.141 31.823 -0.018 0.000 1.031 296 V HN 1.035 nan 8.190 nan 0.000 0.439 297 G N 5.310 114.105 108.800 -0.007 0.000 2.652 297 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.318 297 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.318 297 G C 0.828 175.723 174.900 -0.008 0.000 1.295 297 G CA 0.877 45.973 45.100 -0.006 0.000 0.999 297 G HN 0.658 nan 8.290 nan 0.000 0.548 298 R N -0.664 119.828 120.500 -0.013 0.000 2.362 298 R HA 0.449 4.789 4.340 -0.001 0.000 0.227 298 R C 2.446 178.729 176.300 -0.028 0.000 0.905 298 R CA 1.464 57.555 56.100 -0.015 0.000 1.067 298 R CB -0.081 30.212 30.300 -0.012 0.000 1.078 298 R HN 0.883 nan 8.270 nan 0.000 0.516 299 T N -0.454 114.082 114.554 -0.031 0.000 3.034 299 T HA 0.307 4.657 4.350 -0.001 0.000 0.248 299 T C 0.201 174.867 174.700 -0.056 0.000 1.040 299 T CA 0.573 62.648 62.100 -0.041 0.000 1.107 299 T CB 0.215 69.062 68.868 -0.034 0.000 0.932 299 T HN 0.226 nan 8.240 nan 0.000 0.474 300 K N 0.825 121.193 120.400 -0.053 0.000 2.426 300 K HA 0.593 4.912 4.320 -0.001 0.000 0.251 300 K C -1.527 175.038 176.600 -0.059 0.000 0.941 300 K CA -0.683 55.565 56.287 -0.064 0.000 0.808 300 K CB 2.580 35.048 32.500 -0.053 0.000 1.265 300 K HN 0.098 nan 8.250 nan 0.000 0.432 301 L N 2.405 123.582 121.223 -0.075 0.000 2.296 301 L HA 0.330 4.669 4.340 -0.001 0.000 0.286 301 L C -0.269 176.573 176.870 -0.047 0.000 1.023 301 L CA -0.871 53.939 54.840 -0.050 0.000 0.812 301 L CB 1.478 43.501 42.059 -0.061 0.000 1.223 301 L HN 0.441 nan 8.230 nan 0.000 0.421 302 E N 3.469 123.655 120.200 -0.025 0.000 2.130 302 E HA 0.349 4.699 4.350 -0.001 0.000 0.284 302 E C -0.839 175.755 176.600 -0.009 0.000 1.018 302 E CA -0.253 56.132 56.400 -0.025 0.000 0.817 302 E CB 2.093 31.782 29.700 -0.018 0.000 1.078 302 E HN 0.155 nan 8.360 nan 0.000 0.396 303 V N 3.687 123.590 119.914 -0.018 0.000 2.540 303 V HA 0.372 4.491 4.120 -0.001 0.000 0.302 303 V C 0.033 176.117 176.094 -0.016 0.000 1.035 303 V CA -0.814 61.487 62.300 0.001 0.000 0.873 303 V CB 2.149 33.980 31.823 0.014 0.000 0.992 303 V HN 0.446 nan 8.190 nan 0.000 0.428 304 K N 3.319 123.719 120.400 -0.001 0.000 2.324 304 K HA 0.835 5.154 4.320 -0.001 0.000 0.253 304 K C -1.896 174.715 176.600 0.019 0.000 0.932 304 K CA -0.502 55.778 56.287 -0.011 0.000 0.799 304 K CB 2.229 34.725 32.500 -0.007 0.000 1.154 304 K HN 0.461 nan 8.250 nan 0.000 0.425 305 V N 4.159 124.083 119.914 0.017 0.000 2.577 305 V HA 0.372 4.492 4.120 -0.001 0.000 0.303 305 V C -0.902 175.277 176.094 0.141 0.000 1.042 305 V CA -0.900 61.455 62.300 0.090 0.000 0.872 305 V CB 1.867 33.769 31.823 0.132 0.000 0.998 305 V HN 0.553 nan 8.190 nan 0.000 0.423 306 V N 6.272 126.280 119.914 0.158 0.000 2.513 306 V HA 0.606 4.726 4.120 -0.001 0.000 0.299 306 V C -0.236 175.986 176.094 0.212 0.000 1.035 306 V CA -0.547 61.862 62.300 0.181 0.000 0.889 306 V CB 1.865 33.758 31.823 0.117 0.000 0.988 306 V HN 0.813 nan 8.190 nan 0.000 0.440 307 I N 1.633 122.350 120.570 0.244 0.000 2.530 307 I HA 0.719 4.889 4.170 -0.001 0.000 0.297 307 I C -0.598 175.640 176.117 0.202 0.000 1.011 307 I CA -0.720 60.711 61.300 0.218 0.000 1.107 307 I CB 1.895 39.986 38.000 0.151 0.000 1.285 307 I HN 0.402 nan 8.210 nan 0.000 0.436 308 K N 3.868 124.392 120.400 0.207 0.000 2.426 308 K HA 0.431 4.751 4.320 -0.001 0.000 0.254 308 K C -0.796 175.809 176.600 0.008 0.000 0.936 308 K CA -0.662 55.679 56.287 0.090 0.000 0.801 308 K CB 2.267 34.791 32.500 0.041 0.000 1.139 308 K HN 0.851 nan 8.250 nan 0.000 0.424 309 S N 1.622 117.205 115.700 -0.195 0.000 2.489 309 S HA 0.141 4.610 4.470 -0.001 0.000 0.277 309 S C -0.012 174.178 174.600 -0.684 0.000 1.230 309 S CA -0.791 57.007 58.200 -0.670 0.000 1.053 309 S CB 0.707 63.392 63.200 -0.859 0.000 0.955 309 S HN 0.625 nan 8.310 nan 0.000 0.488 310 N N 2.750 121.137 118.700 -0.522 0.000 3.112 310 N HA 0.480 5.219 4.740 -0.001 0.000 0.270 310 N C -1.063 174.377 175.510 -0.115 0.000 1.385 310 N CA -0.821 52.073 53.050 -0.260 0.000 0.986 310 N CB -0.478 37.962 38.487 -0.079 0.000 1.261 310 N HN 0.677 nan 8.380 nan 0.000 0.495 311 F N -1.898 117.921 119.950 -0.218 0.000 2.858 311 F HA 0.464 4.990 4.527 -0.001 0.000 0.319 311 F C -0.594 175.083 175.800 -0.204 0.000 1.166 311 F CA -1.503 56.335 58.000 -0.270 0.000 0.899 311 F CB 0.590 39.397 39.000 -0.322 0.000 1.332 311 F HN -0.232 nan 8.300 nan 0.000 0.461 312 K N 1.433 121.831 120.400 -0.004 0.000 2.530 312 K HA 0.076 4.395 4.320 -0.001 0.000 0.280 312 K C -2.048 174.547 176.600 -0.009 0.000 1.004 312 K CA -0.701 55.567 56.287 -0.031 0.000 1.071 312 K CB 0.164 32.650 32.500 -0.023 0.000 0.876 312 K HN 0.332 nan 8.250 nan 0.000 0.487 313 P HA -0.195 nan 4.420 nan 0.000 0.220 313 P C 0.493 177.800 177.300 0.013 0.000 1.144 313 P CA 1.232 64.300 63.100 -0.054 0.000 0.800 313 P CB 0.211 31.879 31.700 -0.053 0.000 0.772 314 S N -1.637 114.086 115.700 0.037 0.000 2.496 314 S HA 0.050 4.519 4.470 -0.001 0.000 0.224 314 S C 0.827 175.486 174.600 0.098 0.000 0.996 314 S CA 0.274 58.507 58.200 0.055 0.000 0.927 314 S CB -0.629 62.596 63.200 0.042 0.000 0.774 314 S HN 0.081 nan 8.310 nan 0.000 0.524 315 L N 2.403 123.721 121.223 0.158 0.000 2.305 315 L HA 0.434 4.774 4.340 -0.001 0.000 0.281 315 L C -0.383 176.673 176.870 0.310 0.000 1.085 315 L CA -0.441 54.536 54.840 0.229 0.000 0.813 315 L CB 0.935 43.170 42.059 0.293 0.000 1.157 315 L HN 0.134 nan 8.230 nan 0.000 0.436 316 L N 3.197 124.552 121.223 0.220 0.000 2.295 316 L HA 0.577 4.916 4.340 -0.001 0.000 0.285 316 L C 0.428 177.398 176.870 0.167 0.000 1.035 316 L CA -0.470 54.502 54.840 0.220 0.000 0.806 316 L CB 1.627 43.765 42.059 0.132 0.000 1.214 316 L HN 0.685 nan 8.230 nan 0.000 0.426 317 A N 4.039 127.001 122.820 0.237 0.000 2.340 317 A HA 0.600 4.920 4.320 -0.001 0.000 0.268 317 A C -0.338 177.333 177.584 0.144 0.000 1.100 317 A CA -0.322 51.808 52.037 0.155 0.000 0.803 317 A CB 0.871 20.099 19.000 0.380 0.000 1.043 317 A HN 0.796 nan 8.150 nan 0.000 0.488 318 Q N 0.219 120.073 119.800 0.090 0.000 2.605 318 Q HA 0.631 4.971 4.340 -0.001 0.000 0.296 318 Q C -1.120 174.894 176.000 0.024 0.000 1.056 318 Q CA -1.130 54.705 55.803 0.053 0.000 0.778 318 Q CB 0.964 29.721 28.738 0.032 0.000 1.497 318 Q HN 0.585 nan 8.270 nan 0.000 0.443 319 K N 0.506 120.899 120.400 -0.012 0.000 3.244 319 K HA -0.148 4.171 4.320 -0.001 0.000 0.270 319 K C -1.001 175.554 176.600 -0.075 0.000 1.016 319 K CA 0.463 56.724 56.287 -0.044 0.000 0.754 319 K CB -1.755 30.716 32.500 -0.050 0.000 1.326 319 K HN 0.507 nan 8.250 nan 0.000 0.465 320 I N 1.270 121.771 120.570 -0.114 0.000 2.342 320 I HA 0.137 4.306 4.170 -0.001 0.000 0.291 320 I C 0.574 176.546 176.117 -0.241 0.000 1.010 320 I CA -0.113 61.062 61.300 -0.209 0.000 1.308 320 I CB 1.074 38.887 38.000 -0.311 0.000 1.400 320 I HN 0.131 nan 8.210 nan 0.000 0.488 321 E N 5.093 125.167 120.200 -0.210 0.000 2.222 321 E HA 0.577 4.926 4.350 -0.001 0.000 0.267 321 E C -1.384 175.132 176.600 -0.140 0.000 0.884 321 E CA -0.740 55.566 56.400 -0.157 0.000 0.764 321 E CB 2.878 32.528 29.700 -0.083 0.000 1.169 321 E HN 0.253 nan 8.360 nan 0.000 0.413 322 V N 3.233 123.106 119.914 -0.068 0.000 2.495 322 V HA 0.431 4.551 4.120 -0.001 0.000 0.298 322 V C -0.212 175.970 176.094 0.146 0.000 1.031 322 V CA -0.732 61.603 62.300 0.057 0.000 0.871 322 V CB 1.754 33.681 31.823 0.174 0.000 0.988 322 V HN 0.545 nan 8.190 nan 0.000 0.432 323 R N 4.730 125.303 120.500 0.123 0.000 2.360 323 R HA 0.647 4.986 4.340 -0.001 0.000 0.318 323 R C -1.443 174.944 176.300 0.144 0.000 0.950 323 R CA -0.533 55.642 56.100 0.125 0.000 0.837 323 R CB 1.028 31.378 30.300 0.084 0.000 1.165 323 R HN 0.729 nan 8.270 nan 0.000 0.458 324 I N 7.083 127.751 120.570 0.163 0.000 2.354 324 I HA 0.336 4.505 4.170 -0.001 0.000 0.286 324 I C -2.161 174.073 176.117 0.195 0.000 1.007 324 I CA -2.567 58.835 61.300 0.170 0.000 1.167 324 I CB 1.943 40.038 38.000 0.157 0.000 1.320 324 I HN 0.387 nan 8.210 nan 0.000 0.458 325 P HA 0.160 nan 4.420 nan 0.000 0.276 325 P C -0.459 177.070 177.300 0.382 0.000 1.230 325 P CA -0.213 63.065 63.100 0.296 0.000 0.776 325 P CB 0.781 32.667 31.700 0.309 0.000 0.888 326 T N 0.478 115.175 114.554 0.239 0.000 2.918 326 T HA 0.658 5.007 4.350 -0.001 0.000 0.286 326 T C -2.788 171.774 174.700 -0.230 0.000 1.026 326 T CA -2.892 59.182 62.100 -0.043 0.000 1.031 326 T CB 1.087 69.937 68.868 -0.030 0.000 1.046 326 T HN 0.039 nan 8.240 nan 0.000 0.479 327 P HA 0.285 nan 4.420 nan 0.000 0.272 327 P C 0.982 178.075 177.300 -0.345 0.000 1.223 327 P CA -0.617 61.904 63.100 -0.965 0.000 0.784 327 P CB 0.505 31.456 31.700 -1.248 0.000 0.923 328 L N 0.988 122.107 121.223 -0.173 0.000 2.129 328 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 328 L C 1.486 178.320 176.870 -0.060 0.000 1.087 328 L CA 1.378 56.189 54.840 -0.049 0.000 0.757 328 L CB -0.850 41.212 42.059 0.006 0.000 0.896 328 L HN 0.515 nan 8.230 nan 0.000 0.434 329 N N -0.446 118.189 118.700 -0.109 0.000 3.091 329 N HA -0.019 4.721 4.740 -0.001 0.000 0.301 329 N C -0.517 174.926 175.510 -0.112 0.000 1.325 329 N CA 0.071 53.067 53.050 -0.090 0.000 1.143 329 N CB -0.205 38.232 38.487 -0.084 0.000 1.450 329 N HN -0.024 nan 8.380 nan 0.000 0.542 330 T N 0.241 114.740 114.554 -0.092 0.000 2.770 330 T HA 0.131 4.480 4.350 -0.001 0.000 0.297 330 T C 1.355 176.026 174.700 -0.048 0.000 0.997 330 T CA -0.585 61.445 62.100 -0.116 0.000 0.949 330 T CB 1.373 70.156 68.868 -0.140 0.000 0.941 330 T HN 0.439 nan 8.240 nan 0.000 0.457 331 S N 3.005 118.664 115.700 -0.068 0.000 2.371 331 S HA 0.301 4.770 4.470 -0.001 0.000 0.224 331 S C 1.052 175.639 174.600 -0.020 0.000 1.029 331 S CA 0.613 58.794 58.200 -0.032 0.000 0.978 331 S CB -0.030 63.145 63.200 -0.042 0.000 0.833 331 S HN 0.934 nan 8.310 nan 0.000 0.466 332 G N -0.841 107.900 108.800 -0.098 0.000 2.506 332 G HA2 0.514 4.474 3.960 -0.001 0.000 0.292 332 G HA3 0.514 4.474 3.960 -0.001 0.000 0.292 332 G C -2.077 172.651 174.900 -0.287 0.000 1.425 332 G CA -0.292 44.731 45.100 -0.128 0.000 0.788 332 G HN 0.492 nan 8.290 nan 0.000 0.490 333 V N 0.853 120.587 119.914 -0.300 0.000 2.686 333 V HA 0.551 4.670 4.120 -0.001 0.000 0.306 333 V C -1.160 174.844 176.094 -0.151 0.000 1.065 333 V CA -0.936 61.172 62.300 -0.321 0.000 0.894 333 V CB 1.881 33.357 31.823 -0.579 0.000 1.004 333 V HN 0.684 nan 8.190 nan 0.000 0.424 334 Q N 3.285 123.011 119.800 -0.124 0.000 2.293 334 Q HA 0.675 5.014 4.340 -0.001 0.000 0.261 334 Q C -0.446 175.500 176.000 -0.090 0.000 0.960 334 Q CA -0.441 55.312 55.803 -0.082 0.000 0.882 334 Q CB 2.293 30.989 28.738 -0.070 0.000 1.275 334 Q HN 0.797 nan 8.270 nan 0.000 0.445 335 V N 0.130 119.998 119.914 -0.077 0.000 2.769 335 V HA 0.719 4.839 4.120 -0.001 0.000 0.312 335 V C -0.540 175.492 176.094 -0.104 0.000 1.061 335 V CA -0.845 61.392 62.300 -0.104 0.000 0.931 335 V CB 1.982 33.731 31.823 -0.122 0.000 1.010 335 V HN 0.697 nan 8.190 nan 0.000 0.433 336 I N 4.328 124.819 120.570 -0.131 0.000 2.474 336 I HA 0.761 4.930 4.170 -0.001 0.000 0.294 336 I C -0.487 175.512 176.117 -0.197 0.000 1.005 336 I CA -0.441 60.784 61.300 -0.126 0.000 1.113 336 I CB 1.892 39.838 38.000 -0.090 0.000 1.289 336 I HN 1.129 nan 8.210 nan 0.000 0.436 337 C N 4.688 123.885 119.300 -0.171 0.000 2.891 337 C HA 0.467 4.926 4.460 -0.001 0.000 0.342 337 C C 0.775 175.750 174.990 -0.026 0.000 1.126 337 C CA -0.859 58.051 59.018 -0.180 0.000 1.322 337 C CB 1.671 29.162 27.740 -0.416 0.000 1.763 337 C HN 0.754 nan 8.230 nan 0.000 0.491 338 M N 0.976 120.591 119.600 0.025 0.000 2.236 338 M HA 0.117 4.596 4.480 -0.001 0.000 0.266 338 M C 0.656 177.026 176.300 0.117 0.000 1.070 338 M CA 1.388 56.725 55.300 0.062 0.000 1.137 338 M CB -0.887 31.748 32.600 0.057 0.000 1.378 338 M HN 0.760 nan 8.290 nan 0.000 0.426 339 K N 0.364 120.888 120.400 0.208 0.000 2.182 339 K HA 0.559 4.878 4.320 -0.001 0.000 0.262 339 K C 0.241 177.068 176.600 0.379 0.000 0.957 339 K CA 0.361 56.793 56.287 0.242 0.000 0.842 339 K CB 1.303 33.948 32.500 0.243 0.000 1.099 339 K HN 0.377 nan 8.250 nan 0.000 0.438 340 G N 0.430 109.381 108.800 0.251 0.000 2.627 340 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.214 340 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.214 340 G C -1.395 173.657 174.900 0.253 0.000 1.331 340 G CA -0.899 44.357 45.100 0.259 0.000 0.891 340 G HN 0.439 nan 8.290 nan 0.000 0.539 341 K N -0.890 119.670 120.400 0.266 0.000 2.426 341 K HA 0.959 5.278 4.320 -0.001 0.000 0.251 341 K C 0.099 176.859 176.600 0.267 0.000 0.941 341 K CA -0.073 56.332 56.287 0.196 0.000 0.808 341 K CB 1.834 34.404 32.500 0.118 0.000 1.265 341 K HN 2.215 nan 8.250 nan 0.000 0.432 342 A N 1.823 124.738 122.820 0.157 0.000 2.422 342 A HA 0.776 5.095 4.320 -0.001 0.000 0.302 342 A C -1.118 176.521 177.584 0.092 0.000 1.041 342 A CA -0.841 51.280 52.037 0.139 0.000 0.708 342 A CB 1.029 20.035 19.000 0.011 0.000 1.257 342 A HN 0.675 nan 8.150 nan 0.000 0.414 343 K N 0.848 121.312 120.400 0.107 0.000 2.375 343 K HA 0.412 4.731 4.320 -0.001 0.000 0.249 343 K C -1.597 175.095 176.600 0.154 0.000 0.942 343 K CA -0.709 55.638 56.287 0.100 0.000 0.806 343 K CB 2.320 34.859 32.500 0.065 0.000 1.227 343 K HN 0.640 nan 8.250 nan 0.000 0.430 344 Y N 2.429 122.733 120.300 0.007 0.000 2.402 344 Y HA 0.120 4.669 4.550 -0.001 0.000 0.333 344 Y C -0.601 175.303 175.900 0.006 0.000 1.076 344 Y CA -0.240 57.862 58.100 0.003 0.000 1.299 344 Y CB 0.671 39.124 38.460 -0.011 0.000 1.197 344 Y HN 0.316 nan 8.280 nan 0.000 0.517 345 K N 6.326 126.466 120.400 -0.433 0.000 2.473 345 K HA 0.466 4.785 4.320 -0.001 0.000 0.246 345 K C 0.372 176.557 176.600 -0.692 0.000 1.011 345 K CA -0.081 55.943 56.287 -0.439 0.000 0.984 345 K CB 1.241 33.639 32.500 -0.169 0.000 1.250 345 K HN 0.835 nan 8.250 nan 0.000 0.454 346 A N 1.695 124.014 122.820 -0.835 0.000 1.930 346 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 346 A C 2.167 179.592 177.584 -0.264 0.000 1.175 346 A CA 2.134 53.773 52.037 -0.664 0.000 0.627 346 A CB -0.336 18.431 19.000 -0.389 0.000 0.815 346 A HN 0.690 nan 8.150 nan 0.000 0.443 347 S N 0.303 115.887 115.700 -0.195 0.000 2.383 347 S HA -0.207 4.262 4.470 -0.001 0.000 0.229 347 S C 1.314 175.868 174.600 -0.077 0.000 1.030 347 S CA 1.693 59.831 58.200 -0.103 0.000 1.002 347 S CB -0.436 62.716 63.200 -0.079 0.000 0.829 347 S HN 0.683 nan 8.310 nan 0.000 0.467 348 E N 1.044 121.188 120.200 -0.093 0.000 2.481 348 E HA 0.225 4.574 4.350 -0.001 0.000 0.198 348 E C -0.427 176.175 176.600 0.002 0.000 1.027 348 E CA -0.210 56.169 56.400 -0.036 0.000 0.900 348 E CB -0.034 29.649 29.700 -0.027 0.000 0.993 348 E HN 0.424 nan 8.360 nan 0.000 0.482 349 N N 0.777 119.469 118.700 -0.014 0.000 2.714 349 N HA -0.215 4.524 4.740 -0.001 0.000 0.252 349 N C -0.975 174.646 175.510 0.184 0.000 1.014 349 N CA 1.230 54.347 53.050 0.112 0.000 0.735 349 N CB -1.217 37.341 38.487 0.118 0.000 0.924 349 N HN 0.277 nan 8.380 nan 0.000 0.540 350 A N -0.150 122.770 122.820 0.166 0.000 2.486 350 A HA 0.743 5.062 4.320 -0.001 0.000 0.300 350 A C -0.025 177.711 177.584 0.253 0.000 1.048 350 A CA -0.703 51.452 52.037 0.196 0.000 0.696 350 A CB 1.414 20.488 19.000 0.123 0.000 1.278 350 A HN 0.177 nan 8.150 nan 0.000 0.405 351 I N 1.630 122.353 120.570 0.256 0.000 2.395 351 I HA 0.389 4.558 4.170 -0.001 0.000 0.289 351 I C -0.528 175.695 176.117 0.177 0.000 1.023 351 I CA -0.439 60.995 61.300 0.223 0.000 1.350 351 I CB 1.484 39.575 38.000 0.151 0.000 1.409 351 I HN 0.290 nan 8.210 nan 0.000 0.507 352 V N 5.984 125.998 119.914 0.166 0.000 2.487 352 V HA 0.331 4.450 4.120 -0.001 0.000 0.298 352 V C -1.070 175.166 176.094 0.236 0.000 1.028 352 V CA -0.552 61.847 62.300 0.165 0.000 0.860 352 V CB 1.738 33.622 31.823 0.103 0.000 0.991 352 V HN 0.664 nan 8.190 nan 0.000 0.427 353 W N 6.102 127.416 121.300 0.023 0.000 2.600 353 W HA 0.684 5.343 4.660 -0.001 0.000 0.325 353 W C -0.787 175.733 176.519 0.002 0.000 1.034 353 W CA -1.576 55.778 57.345 0.016 0.000 1.226 353 W CB 1.500 30.971 29.460 0.018 0.000 1.379 353 W HN 0.448 nan 8.180 nan 0.000 0.466 354 K N 6.820 127.276 120.400 0.094 0.000 2.371 354 K HA 0.686 5.005 4.320 -0.001 0.000 0.251 354 K C -1.202 175.317 176.600 -0.135 0.000 0.934 354 K CA -0.972 55.262 56.287 -0.089 0.000 0.798 354 K CB 2.608 35.103 32.500 -0.008 0.000 1.204 354 K HN 0.385 nan 8.250 nan 0.000 0.427 355 I N 2.361 122.801 120.570 -0.216 0.000 2.533 355 I HA 0.201 4.370 4.170 -0.001 0.000 0.290 355 I C 0.895 176.961 176.117 -0.084 0.000 1.056 355 I CA -0.662 60.544 61.300 -0.156 0.000 1.057 355 I CB 2.045 39.876 38.000 -0.283 0.000 1.240 355 I HN 0.469 nan 8.210 nan 0.000 0.423 356 K N 4.526 124.909 120.400 -0.028 0.000 2.076 356 K HA 0.056 4.376 4.320 -0.001 0.000 0.204 356 K C 0.434 177.036 176.600 0.004 0.000 1.051 356 K CA 1.034 57.315 56.287 -0.010 0.000 0.949 356 K CB 0.198 32.702 32.500 0.007 0.000 0.726 356 K HN 0.639 nan 8.250 nan 0.000 0.443 357 R N -0.426 120.084 120.500 0.018 0.000 2.680 357 R HA 0.542 4.881 4.340 -0.001 0.000 0.269 357 R C -1.306 175.037 176.300 0.071 0.000 1.026 357 R CA -0.749 55.382 56.100 0.051 0.000 0.889 357 R CB 1.431 31.763 30.300 0.053 0.000 1.241 357 R HN -0.025 nan 8.270 nan 0.000 0.463 358 M N 2.083 121.759 119.600 0.127 0.000 2.325 358 M HA 0.547 5.026 4.480 -0.001 0.000 0.285 358 M C -1.706 174.703 176.300 0.180 0.000 1.119 358 M CA -0.386 54.998 55.300 0.140 0.000 0.959 358 M CB 2.501 35.196 32.600 0.158 0.000 1.737 358 M HN 0.980 nan 8.290 nan 0.000 0.486 359 A N 2.759 125.632 122.820 0.088 0.000 2.304 359 A HA 0.764 5.083 4.320 -0.001 0.000 0.271 359 A C 0.471 177.948 177.584 -0.178 0.000 1.091 359 A CA 0.041 52.109 52.037 0.052 0.000 0.812 359 A CB 0.352 19.364 19.000 0.019 0.000 1.056 359 A HN 1.038 nan 8.150 nan 0.000 0.489 360 G N -0.037 108.572 108.800 -0.318 0.000 2.559 360 G HA2 0.438 4.397 3.960 -0.001 0.000 0.235 360 G HA3 0.438 4.397 3.960 -0.001 0.000 0.235 360 G C 0.422 174.986 174.900 -0.560 0.000 1.266 360 G CA 0.040 44.562 45.100 -0.963 0.000 0.847 360 G HN 1.048 nan 8.290 nan 0.000 0.583 361 M N -0.471 118.772 119.600 -0.595 0.000 2.297 361 M HA -0.129 4.350 4.480 -0.001 0.000 0.200 361 M C 0.182 176.358 176.300 -0.206 0.000 0.414 361 M CA 1.146 56.259 55.300 -0.313 0.000 0.449 361 M CB -2.227 30.244 32.600 -0.214 0.000 1.436 361 M HN 0.679 nan 8.290 nan 0.000 0.912 362 K N -0.210 120.069 120.400 -0.202 0.000 2.372 362 K HA 0.767 5.086 4.320 -0.001 0.000 0.251 362 K C -0.166 176.412 176.600 -0.037 0.000 1.055 362 K CA -0.863 55.370 56.287 -0.091 0.000 0.879 362 K CB 2.305 34.766 32.500 -0.065 0.000 1.384 362 K HN 0.221 nan 8.250 nan 0.000 0.465 363 E N 0.444 120.654 120.200 0.016 0.000 2.292 363 E HA 0.384 4.733 4.350 -0.001 0.000 0.272 363 E C -1.486 175.176 176.600 0.105 0.000 0.881 363 E CA -0.511 55.926 56.400 0.062 0.000 0.754 363 E CB 2.479 32.209 29.700 0.050 0.000 1.201 363 E HN 0.361 nan 8.360 nan 0.000 0.425 364 S N 1.594 117.395 115.700 0.169 0.000 2.569 364 S HA 0.434 4.903 4.470 -0.001 0.000 0.280 364 S C -1.323 173.486 174.600 0.348 0.000 1.111 364 S CA -0.905 57.447 58.200 0.254 0.000 0.887 364 S CB 1.956 65.334 63.200 0.297 0.000 1.095 364 S HN 0.521 nan 8.310 nan 0.000 0.476 365 Q N 0.800 120.773 119.800 0.288 0.000 2.416 365 Q HA 0.781 5.121 4.340 -0.001 0.000 0.281 365 Q C -1.559 174.323 176.000 -0.196 0.000 1.067 365 Q CA -0.867 55.013 55.803 0.128 0.000 0.809 365 Q CB 2.085 30.857 28.738 0.055 0.000 1.418 365 Q HN 0.658 nan 8.270 nan 0.000 0.411 366 I N 1.001 121.311 120.570 -0.433 0.000 2.545 366 I HA 0.536 4.705 4.170 -0.001 0.000 0.292 366 I C -1.385 174.548 176.117 -0.307 0.000 1.040 366 I CA -0.470 60.442 61.300 -0.646 0.000 1.068 366 I CB 2.343 39.570 38.000 -1.288 0.000 1.251 366 I HN 0.810 nan 8.210 nan 0.000 0.424 367 S N 5.521 121.077 115.700 -0.239 0.000 2.532 367 S HA 0.934 5.403 4.470 -0.001 0.000 0.301 367 S C -0.834 173.680 174.600 -0.144 0.000 1.083 367 S CA -0.681 57.432 58.200 -0.146 0.000 1.025 367 S CB 1.840 64.979 63.200 -0.102 0.000 1.056 367 S HN 0.800 nan 8.310 nan 0.000 0.494 368 A N 1.510 124.266 122.820 -0.107 0.000 2.455 368 A HA 0.705 5.025 4.320 -0.001 0.000 0.300 368 A C -1.065 176.464 177.584 -0.092 0.000 1.040 368 A CA -0.658 51.316 52.037 -0.105 0.000 0.697 368 A CB 1.309 20.247 19.000 -0.105 0.000 1.265 368 A HN 0.768 nan 8.150 nan 0.000 0.407 369 E N 2.214 122.353 120.200 -0.100 0.000 2.113 369 E HA 0.579 4.928 4.350 -0.001 0.000 0.273 369 E C -1.341 175.178 176.600 -0.135 0.000 0.924 369 E CA -0.363 55.979 56.400 -0.097 0.000 0.764 369 E CB 0.803 30.454 29.700 -0.080 0.000 1.104 369 E HN 0.581 nan 8.360 nan 0.000 0.406 370 I N 4.203 124.686 120.570 -0.145 0.000 2.339 370 I HA 0.201 4.370 4.170 -0.001 0.000 0.290 370 I C -0.282 175.732 176.117 -0.171 0.000 0.994 370 I CA -0.504 60.675 61.300 -0.202 0.000 1.191 370 I CB 1.542 39.408 38.000 -0.223 0.000 1.343 370 I HN 0.460 nan 8.210 nan 0.000 0.458 371 E N 6.997 127.091 120.200 -0.177 0.000 2.146 371 E HA 0.463 4.813 4.350 -0.001 0.000 0.282 371 E C -1.062 175.458 176.600 -0.133 0.000 0.989 371 E CA -0.533 55.789 56.400 -0.130 0.000 0.799 371 E CB 1.593 31.230 29.700 -0.104 0.000 1.088 371 E HN 0.438 nan 8.360 nan 0.000 0.397 372 L N 4.287 125.442 121.223 -0.113 0.000 2.307 372 L HA 0.366 4.706 4.340 -0.001 0.000 0.282 372 L C 0.025 176.849 176.870 -0.076 0.000 1.051 372 L CA -0.656 54.118 54.840 -0.111 0.000 0.804 372 L CB 0.501 42.495 42.059 -0.107 0.000 1.197 372 L HN 0.362 nan 8.230 nan 0.000 0.431 373 L N 3.522 124.704 121.223 -0.069 0.000 2.472 373 L HA 0.329 4.668 4.340 -0.001 0.000 0.260 373 L C -1.924 174.920 176.870 -0.043 0.000 1.209 373 L CA -1.673 53.139 54.840 -0.047 0.000 0.817 373 L CB 0.160 42.196 42.059 -0.038 0.000 1.106 373 L HN 0.392 nan 8.230 nan 0.000 0.479 374 P HA 0.255 nan 4.420 nan 0.000 0.276 374 P C -0.755 176.534 177.300 -0.020 0.000 1.252 374 P CA -0.331 62.755 63.100 -0.023 0.000 0.802 374 P CB 1.272 32.962 31.700 -0.016 0.000 1.035 375 T N -0.642 113.904 114.554 -0.013 0.000 2.840 375 T HA 0.240 4.589 4.350 -0.001 0.000 0.317 375 T C -0.993 173.708 174.700 0.001 0.000 1.401 375 T CA -0.776 61.319 62.100 -0.009 0.000 1.028 375 T CB 0.418 69.278 68.868 -0.015 0.000 1.317 375 T HN 0.406 nan 8.240 nan 0.000 0.495 376 N N 2.656 121.360 118.700 0.007 0.000 2.394 376 N HA -0.002 4.737 4.740 -0.001 0.000 0.288 376 N C 1.151 176.672 175.510 0.018 0.000 1.272 376 N CA -0.039 53.019 53.050 0.012 0.000 1.004 376 N CB 0.302 38.798 38.487 0.016 0.000 1.393 376 N HN 0.509 nan 8.380 nan 0.000 0.488 377 D N 2.992 123.401 120.400 0.014 0.000 2.248 377 D HA -0.277 4.362 4.640 -0.001 0.000 0.191 377 D C 1.221 177.534 176.300 0.023 0.000 1.013 377 D CA 1.554 55.564 54.000 0.017 0.000 0.883 377 D CB 0.297 41.104 40.800 0.012 0.000 0.915 377 D HN 0.588 nan 8.370 nan 0.000 0.448 378 K N 0.241 120.654 120.400 0.021 0.000 1.971 378 K HA -0.110 4.209 4.320 -0.001 0.000 0.221 378 K C 0.757 177.376 176.600 0.031 0.000 1.050 378 K CA 1.041 57.342 56.287 0.023 0.000 0.967 378 K CB -0.175 32.336 32.500 0.019 0.000 0.733 378 K HN 0.183 nan 8.250 nan 0.000 0.445 379 K N 3.194 123.615 120.400 0.036 0.000 2.447 379 K HA 0.008 4.328 4.320 -0.001 0.000 0.281 379 K C -0.107 176.534 176.600 0.068 0.000 1.031 379 K CA 0.357 56.673 56.287 0.048 0.000 1.019 379 K CB 0.288 32.819 32.500 0.052 0.000 0.918 379 K HN 0.088 nan 8.250 nan 0.000 0.476 380 K N 1.762 122.207 120.400 0.074 0.000 2.102 380 K HA 0.118 4.437 4.320 -0.001 0.000 0.244 380 K C -0.041 176.663 176.600 0.173 0.000 1.021 380 K CA -0.701 55.649 56.287 0.104 0.000 0.913 380 K CB 0.453 32.996 32.500 0.071 0.000 1.062 380 K HN 0.539 nan 8.250 nan 0.000 0.485 381 W N 1.561 122.865 121.300 0.006 0.000 2.485 381 W HA 0.244 4.904 4.660 -0.001 0.000 0.315 381 W C -0.260 176.265 176.519 0.009 0.000 1.304 381 W CA -0.971 56.379 57.345 0.008 0.000 1.345 381 W CB -0.202 29.263 29.460 0.008 0.000 1.368 381 W HN 0.643 nan 8.180 nan 0.000 0.497 382 A N 7.523 130.292 122.820 -0.085 0.000 3.030 382 A HA 0.145 4.465 4.320 -0.001 0.000 0.273 382 A C 0.807 178.051 177.584 -0.566 0.000 1.841 382 A CA -0.334 51.560 52.037 -0.237 0.000 1.479 382 A CB -0.694 18.271 19.000 -0.058 0.000 1.048 382 A HN 0.604 nan 8.150 nan 0.000 0.612 383 R N 2.034 121.976 120.500 -0.929 0.000 2.842 383 R HA 0.051 4.390 4.340 -0.001 0.000 0.260 383 R C -2.117 173.819 176.300 -0.608 0.000 1.495 383 R CA -0.785 54.543 56.100 -1.287 0.000 1.024 383 R CB -0.547 29.176 30.300 -0.961 0.000 1.147 383 R HN 0.478 nan 8.270 nan 0.000 0.553 384 P HA 0.093 nan 4.420 nan 0.000 0.271 384 P C -2.385 174.855 177.300 -0.099 0.000 1.233 384 P CA -1.143 61.873 63.100 -0.140 0.000 0.789 384 P CB -0.033 31.657 31.700 -0.017 0.000 0.951 385 P HA 0.237 nan 4.420 nan 0.000 0.274 385 P C -0.242 177.076 177.300 0.030 0.000 1.246 385 P CA -0.216 62.872 63.100 -0.020 0.000 0.795 385 P CB 0.369 32.060 31.700 -0.014 0.000 1.006 386 I N 0.684 121.285 120.570 0.051 0.000 2.496 386 I HA 0.155 4.324 4.170 -0.001 0.000 0.285 386 I C 0.864 177.038 176.117 0.095 0.000 1.080 386 I CA 0.525 61.880 61.300 0.091 0.000 1.404 386 I CB 0.415 38.480 38.000 0.108 0.000 1.403 386 I HN 0.381 nan 8.210 nan 0.000 0.539 387 S N 6.924 122.685 115.700 0.102 0.000 2.634 387 S HA 0.810 5.279 4.470 -0.001 0.000 0.296 387 S C -0.690 173.976 174.600 0.109 0.000 1.104 387 S CA -0.990 57.277 58.200 0.111 0.000 0.920 387 S CB 2.300 65.545 63.200 0.075 0.000 1.111 387 S HN 0.528 nan 8.310 nan 0.000 0.493 388 M N 1.840 121.518 119.600 0.131 0.000 2.572 388 M HA 0.506 4.985 4.480 -0.001 0.000 0.299 388 M C -1.404 174.841 176.300 -0.092 0.000 1.205 388 M CA -0.672 54.653 55.300 0.041 0.000 0.876 388 M CB 2.378 35.044 32.600 0.109 0.000 1.728 388 M HN 0.716 nan 8.290 nan 0.000 0.458 389 N N 1.974 120.574 118.700 -0.165 0.000 2.238 389 N HA 0.797 5.536 4.740 -0.001 0.000 0.302 389 N C -1.618 173.742 175.510 -0.249 0.000 1.072 389 N CA -0.108 52.761 53.050 -0.302 0.000 0.792 389 N CB 2.433 40.793 38.487 -0.212 0.000 1.425 389 N HN 0.578 nan 8.380 nan 0.000 0.478 390 F N -1.563 118.234 119.950 -0.255 0.000 2.773 390 F HA 0.548 5.074 4.527 -0.001 0.000 0.314 390 F C -0.966 174.733 175.800 -0.169 0.000 1.160 390 F CA -1.003 56.863 58.000 -0.223 0.000 0.920 390 F CB 1.470 40.325 39.000 -0.242 0.000 1.323 390 F HN 0.208 nan 8.300 nan 0.000 0.457 391 E N 1.262 121.548 120.200 0.144 0.000 2.248 391 E HA 0.713 5.062 4.350 -0.001 0.000 0.267 391 E C -1.687 174.936 176.600 0.038 0.000 0.877 391 E CA -1.131 55.294 56.400 0.042 0.000 0.759 391 E CB 2.896 32.580 29.700 -0.028 0.000 1.182 391 E HN 0.803 nan 8.360 nan 0.000 0.418 392 V N 0.716 120.551 119.914 -0.130 0.000 3.007 392 V HA 0.620 4.739 4.120 -0.001 0.000 0.311 392 V C -2.569 173.307 176.094 -0.364 0.000 1.120 392 V CA -2.012 60.052 62.300 -0.393 0.000 0.980 392 V CB 1.843 33.081 31.823 -0.975 0.000 1.033 392 V HN 0.611 nan 8.190 nan 0.000 0.429 393 P HA 0.319 nan 4.420 nan 0.000 0.228 393 P C -0.818 176.540 177.300 0.097 0.000 1.764 393 P CA 0.143 63.238 63.100 -0.008 0.000 0.929 393 P CB -0.925 30.823 31.700 0.079 0.000 1.675 394 F N -2.904 117.008 119.950 -0.063 0.000 2.668 394 F HA 0.775 5.301 4.527 -0.001 0.000 0.309 394 F C -0.999 174.760 175.800 -0.067 0.000 1.117 394 F CA -2.242 55.656 58.000 -0.171 0.000 0.951 394 F CB 0.563 39.417 39.000 -0.243 0.000 1.323 394 F HN -0.156 nan 8.300 nan 0.000 0.451 395 A N 2.389 125.276 122.820 0.111 0.000 2.444 395 A HA 0.497 4.816 4.320 -0.001 0.000 0.273 395 A C -2.080 175.670 177.584 0.275 0.000 1.136 395 A CA -1.224 50.925 52.037 0.186 0.000 0.799 395 A CB -0.321 18.820 19.000 0.236 0.000 1.081 395 A HN 0.657 nan 8.150 nan 0.000 0.509 396 P HA -0.149 nan 4.420 nan 0.000 0.225 396 P C 1.642 179.070 177.300 0.214 0.000 1.148 396 P CA 1.639 64.898 63.100 0.265 0.000 0.779 396 P CB 0.195 31.994 31.700 0.166 0.000 0.780 397 S N -1.592 114.224 115.700 0.193 0.000 2.447 397 S HA 0.065 4.534 4.470 -0.001 0.000 0.233 397 S C 1.822 176.497 174.600 0.125 0.000 1.006 397 S CA 1.152 59.456 58.200 0.173 0.000 0.957 397 S CB -1.275 62.067 63.200 0.238 0.000 0.773 397 S HN 0.276 nan 8.310 nan 0.000 0.507 398 G N 0.630 109.500 108.800 0.117 0.000 2.195 398 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.224 398 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.224 398 G C -0.031 174.885 174.900 0.027 0.000 0.990 398 G CA -0.016 45.114 45.100 0.049 0.000 0.639 398 G HN 0.714 nan 8.290 nan 0.000 0.514 399 L N 1.221 122.483 121.223 0.065 0.000 2.525 399 L HA 0.502 4.841 4.340 -0.001 0.000 0.278 399 L C 0.180 177.101 176.870 0.086 0.000 1.218 399 L CA 0.305 55.177 54.840 0.053 0.000 0.878 399 L CB 0.272 42.365 42.059 0.057 0.000 1.127 399 L HN 0.170 nan 8.230 nan 0.000 0.492 400 K N 4.156 124.598 120.400 0.070 0.000 2.477 400 K HA 0.448 4.767 4.320 -0.001 0.000 0.255 400 K C -1.441 175.231 176.600 0.121 0.000 0.952 400 K CA -0.937 55.436 56.287 0.144 0.000 0.826 400 K CB 2.434 34.957 32.500 0.039 0.000 1.331 400 K HN 0.322 nan 8.250 nan 0.000 0.437 401 V N 3.400 123.450 119.914 0.226 0.000 2.432 401 V HA 0.199 4.318 4.120 -0.001 0.000 0.275 401 V C 1.301 177.409 176.094 0.023 0.000 1.043 401 V CA -0.167 62.188 62.300 0.092 0.000 0.925 401 V CB 0.999 32.962 31.823 0.233 0.000 0.985 401 V HN 0.677 nan 8.190 nan 0.000 0.466 402 R N 3.377 123.795 120.500 -0.138 0.000 2.105 402 R HA 0.169 4.508 4.340 -0.001 0.000 0.214 402 R C -0.309 176.032 176.300 0.069 0.000 1.091 402 R CA 0.878 56.944 56.100 -0.058 0.000 1.007 402 R CB 0.421 30.658 30.300 -0.105 0.000 0.912 402 R HN 0.817 nan 8.270 nan 0.000 0.450 403 Y N -2.687 117.623 120.300 0.017 0.000 2.662 403 Y HA 0.553 5.102 4.550 -0.001 0.000 0.334 403 Y C -1.693 174.274 175.900 0.112 0.000 1.185 403 Y CA -1.523 56.603 58.100 0.042 0.000 1.074 403 Y CB 0.984 39.455 38.460 0.018 0.000 1.330 403 Y HN -0.172 nan 8.280 nan 0.000 0.458 404 L N 3.465 124.895 121.223 0.344 0.000 2.441 404 L HA 0.607 4.946 4.340 -0.001 0.000 0.270 404 L C -1.555 175.414 176.870 0.164 0.000 0.973 404 L CA -0.762 54.276 54.840 0.331 0.000 0.842 404 L CB 1.441 43.667 42.059 0.279 0.000 1.239 404 L HN 0.643 nan 8.230 nan 0.000 0.406 405 K N 4.211 124.668 120.400 0.095 0.000 2.213 405 K HA 0.553 4.872 4.320 -0.001 0.000 0.270 405 K C -1.074 175.220 176.600 -0.510 0.000 1.002 405 K CA -0.520 55.599 56.287 -0.279 0.000 0.868 405 K CB 2.292 34.581 32.500 -0.352 0.000 1.093 405 K HN 0.347 nan 8.250 nan 0.000 0.454 406 V N 4.414 123.971 119.914 -0.595 0.000 2.459 406 V HA 0.528 4.647 4.120 -0.001 0.000 0.295 406 V C -0.588 175.065 176.094 -0.735 0.000 1.029 406 V CA -0.801 61.197 62.300 -0.502 0.000 0.874 406 V CB 0.703 32.436 31.823 -0.151 0.000 0.985 406 V HN 0.520 nan 8.190 nan 0.000 0.438 407 F N 2.749 122.646 119.950 -0.088 0.000 2.539 407 F HA 0.608 5.134 4.527 -0.001 0.000 0.328 407 F C -0.129 175.578 175.800 -0.153 0.000 1.148 407 F CA -0.613 57.312 58.000 -0.126 0.000 0.940 407 F CB 1.987 40.935 39.000 -0.088 0.000 1.194 407 F HN 0.553 nan 8.300 nan 0.000 0.438 408 E N 5.488 125.628 120.200 -0.100 0.000 2.244 408 E HA 0.470 4.820 4.350 -0.001 0.000 0.260 408 E C -2.487 174.045 176.600 -0.114 0.000 0.884 408 E CA -1.877 54.453 56.400 -0.117 0.000 0.777 408 E CB 2.092 31.681 29.700 -0.185 0.000 1.197 408 E HN 0.212 nan 8.360 nan 0.000 0.416 409 P HA 0.178 nan 4.420 nan 0.000 0.259 409 P C 0.373 177.658 177.300 -0.026 0.000 1.233 409 P CA 0.199 63.279 63.100 -0.034 0.000 0.827 409 P CB 0.543 32.228 31.700 -0.025 0.000 1.154 410 K N -0.200 120.191 120.400 -0.015 0.000 2.057 410 K HA 0.052 4.371 4.320 -0.001 0.000 0.206 410 K C 1.086 177.694 176.600 0.014 0.000 1.050 410 K CA 0.742 57.031 56.287 0.002 0.000 0.935 410 K CB -0.310 32.197 32.500 0.012 0.000 0.715 410 K HN 0.182 nan 8.250 nan 0.000 0.439 411 L N 2.115 123.349 121.223 0.017 0.000 2.439 411 L HA 0.111 4.450 4.340 -0.001 0.000 0.259 411 L C 0.785 177.678 176.870 0.040 0.000 1.129 411 L CA -0.681 54.199 54.840 0.067 0.000 0.803 411 L CB 0.490 42.656 42.059 0.178 0.000 1.161 411 L HN 0.236 nan 8.230 nan 0.000 0.462 412 N N 0.524 119.295 118.700 0.118 0.000 2.279 412 N HA -0.009 4.730 4.740 -0.001 0.000 0.226 412 N C -0.586 175.027 175.510 0.171 0.000 1.126 412 N CA -0.327 52.785 53.050 0.103 0.000 0.846 412 N CB -0.194 38.345 38.487 0.088 0.000 1.050 412 N HN 0.607 nan 8.380 nan 0.000 0.502 413 Y N -0.129 120.202 120.300 0.052 0.000 2.420 413 Y HA 0.733 5.283 4.550 -0.001 0.000 0.334 413 Y C 0.074 176.017 175.900 0.073 0.000 1.094 413 Y CA -1.205 56.927 58.100 0.054 0.000 1.126 413 Y CB 1.179 39.661 38.460 0.038 0.000 1.217 413 Y HN 0.055 nan 8.280 nan 0.000 0.462 414 S N 0.963 116.717 115.700 0.090 0.000 2.751 414 S HA 0.246 4.716 4.470 -0.001 0.000 0.310 414 S C 0.272 174.936 174.600 0.106 0.000 1.128 414 S CA -0.162 58.059 58.200 0.036 0.000 0.931 414 S CB 1.505 64.788 63.200 0.140 0.000 1.177 414 S HN 0.900 nan 8.310 nan 0.000 0.530 415 D N 0.943 121.355 120.400 0.019 0.000 2.154 415 D HA -0.302 4.338 4.640 -0.001 0.000 0.190 415 D C 1.743 178.096 176.300 0.088 0.000 1.003 415 D CA 2.431 56.407 54.000 -0.040 0.000 0.849 415 D CB -0.357 40.342 40.800 -0.168 0.000 0.942 415 D HN 0.811 nan 8.370 nan 0.000 0.446 416 H N -0.663 118.396 119.070 -0.018 0.000 2.563 416 H HA 0.021 4.576 4.556 -0.001 0.000 0.272 416 H C 0.595 175.926 175.328 0.005 0.000 1.005 416 H CA 1.113 57.152 56.048 -0.015 0.000 1.171 416 H CB -0.250 29.504 29.762 -0.013 0.000 1.351 416 H HN 0.222 nan 8.280 nan 0.000 0.602 417 D N 0.867 121.190 120.400 -0.128 0.000 2.323 417 D HA 0.038 4.677 4.640 -0.001 0.000 0.209 417 D C 0.535 176.795 176.300 -0.066 0.000 0.973 417 D CA 0.142 54.054 54.000 -0.147 0.000 0.874 417 D CB 0.499 41.306 40.800 0.012 0.000 0.930 417 D HN 0.174 nan 8.370 nan 0.000 0.521 418 V N 1.943 121.851 119.914 -0.010 0.000 2.583 418 V HA 0.141 4.261 4.120 -0.001 0.000 0.287 418 V C 0.646 176.672 176.094 -0.115 0.000 1.051 418 V CA -0.469 61.811 62.300 -0.034 0.000 1.010 418 V CB 1.403 33.234 31.823 0.013 0.000 0.988 418 V HN -0.068 nan 8.190 nan 0.000 0.478 419 I N 5.261 125.742 120.570 -0.148 0.000 2.315 419 I HA 0.385 4.554 4.170 -0.001 0.000 0.291 419 I C 0.189 176.067 176.117 -0.398 0.000 1.006 419 I CA -0.143 60.997 61.300 -0.266 0.000 1.265 419 I CB 0.678 38.573 38.000 -0.175 0.000 1.387 419 I HN 0.535 nan 8.210 nan 0.000 0.475 420 K N 5.747 125.816 120.400 -0.551 0.000 2.292 420 K HA 0.538 4.857 4.320 -0.001 0.000 0.257 420 K C -1.700 174.514 176.600 -0.643 0.000 0.940 420 K CA -0.584 55.432 56.287 -0.451 0.000 0.811 420 K CB 1.844 34.208 32.500 -0.226 0.000 1.120 420 K HN 0.393 nan 8.250 nan 0.000 0.428 421 W N 1.829 122.994 121.300 -0.224 0.000 2.785 421 W HA 0.500 5.160 4.660 -0.001 0.000 0.333 421 W C -0.864 175.629 176.519 -0.043 0.000 1.062 421 W CA -0.848 56.425 57.345 -0.119 0.000 1.233 421 W CB 1.642 31.015 29.460 -0.144 0.000 1.413 421 W HN 0.105 nan 8.180 nan 0.000 0.489 422 V N 2.764 122.813 119.914 0.225 0.000 2.735 422 V HA 0.723 4.843 4.120 -0.001 0.000 0.310 422 V C -0.318 175.806 176.094 0.050 0.000 1.061 422 V CA -1.440 60.894 62.300 0.057 0.000 0.913 422 V CB 1.688 33.473 31.823 -0.063 0.000 1.005 422 V HN 0.633 nan 8.190 nan 0.000 0.428 423 R N 1.977 122.427 120.500 -0.084 0.000 2.771 423 R HA 0.704 5.044 4.340 -0.001 0.000 0.274 423 R C -2.152 173.991 176.300 -0.262 0.000 0.987 423 R CA -0.831 55.231 56.100 -0.063 0.000 0.908 423 R CB 1.782 32.102 30.300 0.034 0.000 1.213 423 R HN 0.569 nan 8.270 nan 0.000 0.468 424 Y N 1.821 122.160 120.300 0.064 0.000 2.352 424 Y HA 0.529 5.078 4.550 -0.001 0.000 0.339 424 Y C -0.040 175.852 175.900 -0.014 0.000 0.992 424 Y CA -0.871 57.253 58.100 0.040 0.000 1.100 424 Y CB 2.096 40.598 38.460 0.070 0.000 1.192 424 Y HN 0.386 nan 8.280 nan 0.000 0.458 425 I N 3.139 123.766 120.570 0.094 0.000 2.493 425 I HA 0.411 4.580 4.170 -0.001 0.000 0.279 425 I C 0.063 176.153 176.117 -0.044 0.000 1.045 425 I CA -0.503 60.795 61.300 -0.003 0.000 1.106 425 I CB 1.570 39.551 38.000 -0.031 0.000 1.216 425 I HN 0.798 nan 8.210 nan 0.000 0.459 426 G N 6.240 114.969 108.800 -0.118 0.000 2.370 426 G HA2 0.686 4.645 3.960 -0.001 0.000 0.317 426 G HA3 0.686 4.645 3.960 -0.001 0.000 0.317 426 G C -0.532 174.288 174.900 -0.134 0.000 1.162 426 G CA -0.568 44.444 45.100 -0.147 0.000 0.922 426 G HN 0.672 nan 8.290 nan 0.000 0.454 427 R N 0.945 121.349 120.500 -0.159 0.000 2.807 427 R HA 0.670 5.009 4.340 -0.001 0.000 0.276 427 R C -0.013 176.011 176.300 -0.459 0.000 0.979 427 R CA -0.648 55.281 56.100 -0.286 0.000 0.928 427 R CB 1.396 31.562 30.300 -0.223 0.000 1.191 427 R HN 0.476 nan 8.270 nan 0.000 0.471 428 S N 0.827 115.944 115.700 -0.972 0.000 2.549 428 S HA 0.214 4.684 4.470 -0.001 0.000 0.286 428 S C 0.689 175.059 174.600 -0.383 0.000 1.314 428 S CA -0.202 57.478 58.200 -0.866 0.000 1.062 428 S CB 1.191 63.655 63.200 -1.228 0.000 0.865 428 S HN 0.809 nan 8.310 nan 0.000 0.498 429 G N 1.992 110.668 108.800 -0.207 0.000 3.372 429 G HA2 0.396 4.355 3.960 -0.001 0.000 0.178 429 G HA3 0.396 4.355 3.960 -0.001 0.000 0.178 429 G C -0.061 174.795 174.900 -0.073 0.000 1.817 429 G CA -0.943 44.080 45.100 -0.128 0.000 0.996 429 G HN 0.755 nan 8.290 nan 0.000 0.559 430 I N 0.621 121.169 120.570 -0.038 0.000 2.322 430 I HA 0.222 4.391 4.170 -0.001 0.000 0.292 430 I C -1.288 174.867 176.117 0.063 0.000 1.060 430 I CA 0.017 61.318 61.300 0.003 0.000 1.309 430 I CB 0.607 38.602 38.000 -0.009 0.000 1.415 430 I HN 0.287 nan 8.210 nan 0.000 0.492 431 Y N 6.561 126.834 120.300 -0.045 0.000 2.681 431 Y HA 0.376 4.926 4.550 -0.001 0.000 0.347 431 Y C -0.488 175.434 175.900 0.036 0.000 1.029 431 Y CA -0.510 57.599 58.100 0.014 0.000 1.279 431 Y CB 0.764 39.256 38.460 0.053 0.000 1.096 431 Y HN 0.525 nan 8.280 nan 0.000 0.580 432 E N 2.520 122.704 120.200 -0.026 0.000 2.222 432 E HA 0.480 4.829 4.350 -0.001 0.000 0.267 432 E C -1.015 175.559 176.600 -0.044 0.000 0.884 432 E CA -0.980 55.420 56.400 -0.001 0.000 0.764 432 E CB 2.154 31.850 29.700 -0.007 0.000 1.169 432 E HN 0.310 nan 8.360 nan 0.000 0.413 433 T N 2.994 117.551 114.554 0.005 0.000 2.809 433 T HA 0.326 4.675 4.350 -0.001 0.000 0.284 433 T C -0.157 174.544 174.700 0.001 0.000 0.992 433 T CA -0.875 61.225 62.100 0.000 0.000 0.957 433 T CB 0.718 69.610 68.868 0.040 0.000 0.942 433 T HN 0.217 nan 8.240 nan 0.000 0.439 434 R N 1.321 121.810 120.500 -0.019 0.000 2.637 434 R HA 0.725 5.064 4.340 -0.001 0.000 0.269 434 R C -0.077 176.208 176.300 -0.025 0.000 1.089 434 R CA -0.569 55.511 56.100 -0.034 0.000 1.177 434 R CB 0.328 30.600 30.300 -0.046 0.000 1.091 434 R HN 0.789 nan 8.270 nan 0.000 0.540 435 C N 0.000 119.273 119.300 -0.045 0.000 2.653 435 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 435 C CA 0.000 58.999 59.018 -0.032 0.000 1.963 435 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 435 C HN 0.000 nan 8.230 nan 0.000 0.568