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 2g9x_1_B DATA FIRST_RESID 171 DATA SEQUENCE GVNEVPDYHE DIHTYLREME VKCKPKVGYM KKQPDITNSM RAILVDWLVE DATA SEQUENCE VGEEYKLQNE TLHLAVNYID RFLSSMSVLR GKLQLVGTAA MLLASKFEEI DATA SEQUENCE YPPEVAEFVY ITDDTYTKKQ VLRMEHLVLK VLAFDLAAPT INQFLTQYFL DATA SEQUENCE HQQPANCKVE SLAMFLGELS LIDADPYLKY LPSVIAAAAF HLALYTVTGQ DATA SEQUENCE SWPESLVQKT GYTLETLKPC LLDLHQTYLR APQHAQQSIR EKYKNSKYHG DATA SEQUENCE VSLLNPPETL NL 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 171 G HA2 0.000 nan 3.960 nan 0.000 0.244 171 G HA3 0.000 3.989 3.960 0.049 0.000 0.244 171 G C 0.000 174.902 174.900 0.004 0.000 0.946 171 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 172 V N 0.854 120.778 119.914 0.017 0.000 2.794 172 V HA -0.140 4.009 4.120 0.049 0.000 0.260 172 V C 2.375 178.490 176.094 0.035 0.000 1.103 172 V CA 2.745 65.066 62.300 0.036 0.000 1.125 172 V CB -0.777 31.070 31.823 0.039 0.000 0.702 172 V HN 0.568 nan 8.190 nan 0.000 0.494 173 N N 0.513 119.224 118.700 0.019 0.000 2.244 173 N HA -0.134 4.636 4.740 0.049 0.000 0.183 173 N C 1.612 177.132 175.510 0.017 0.000 1.016 173 N CA 1.412 54.472 53.050 0.016 0.000 0.866 173 N CB -0.228 38.266 38.487 0.011 0.000 0.980 173 N HN 0.637 nan 8.380 nan 0.000 0.430 174 E N 0.060 120.262 120.200 0.004 0.000 2.476 174 E HA 0.118 4.497 4.350 0.049 0.000 0.191 174 E C -0.294 176.312 176.600 0.011 0.000 1.064 174 E CA -0.148 56.241 56.400 -0.017 0.000 0.866 174 E CB 0.462 30.119 29.700 -0.072 0.000 0.952 174 E HN -0.146 nan 8.360 nan 0.000 0.492 175 V N 2.121 122.074 119.914 0.065 0.000 5.726 175 V HA -0.234 3.915 4.120 0.049 0.000 0.260 175 V C -1.472 174.739 176.094 0.195 0.000 0.657 175 V CA 0.617 63.012 62.300 0.159 0.000 0.584 175 V CB -0.913 31.027 31.823 0.195 0.000 0.241 175 V HN 0.329 nan 8.190 nan 0.000 0.652 176 P HA -0.167 nan 4.420 nan 0.000 0.217 176 P C 1.130 178.539 177.300 0.182 0.000 1.151 176 P CA 1.875 65.061 63.100 0.143 0.000 0.849 176 P CB 0.208 31.930 31.700 0.037 0.000 0.787 177 D N -2.637 117.765 120.400 0.003 0.000 2.347 177 D HA -0.054 4.616 4.640 0.049 0.000 0.215 177 D C 0.918 176.909 176.300 -0.516 0.000 0.976 177 D CA 0.864 54.676 54.000 -0.312 0.000 0.884 177 D CB -0.235 40.235 40.800 -0.549 0.000 0.915 177 D HN 0.331 nan 8.370 nan 0.000 0.526 178 Y N -2.437 117.911 120.300 0.080 0.000 2.540 178 Y HA 0.118 4.698 4.550 0.050 0.000 0.257 178 Y C 1.651 177.579 175.900 0.047 0.000 1.090 178 Y CA -0.320 57.804 58.100 0.039 0.000 1.242 178 Y CB -0.424 38.058 38.460 0.037 0.000 1.325 178 Y HN 0.102 nan 8.280 nan 0.000 0.544 179 H N -0.352 118.806 119.070 0.145 0.000 2.387 179 H HA -0.092 4.492 4.556 0.048 0.000 0.299 179 H C 1.319 176.727 175.328 0.133 0.000 1.099 179 H CA 1.952 58.071 56.048 0.119 0.000 1.315 179 H CB -0.016 29.792 29.762 0.076 0.000 1.380 179 H HN 0.178 nan 8.280 nan 0.000 0.513 180 E N 0.909 120.852 120.200 -0.428 0.000 2.046 180 E HA -0.138 4.241 4.350 0.049 0.000 0.190 180 E C 1.715 178.333 176.600 0.030 0.000 0.982 180 E CA 1.085 57.366 56.400 -0.199 0.000 0.800 180 E CB -0.188 29.352 29.700 -0.265 0.000 0.756 180 E HN 0.604 nan 8.360 nan 0.000 0.449 181 D N 1.086 121.503 120.400 0.028 0.000 2.123 181 D HA -0.118 4.551 4.640 0.049 0.000 0.196 181 D C 2.126 178.517 176.300 0.151 0.000 0.992 181 D CA 0.769 54.824 54.000 0.092 0.000 0.833 181 D CB -0.290 40.575 40.800 0.107 0.000 0.954 181 D HN 0.168 nan 8.370 nan 0.000 0.455 182 I N -0.040 120.629 120.570 0.166 0.000 2.252 182 I HA -0.275 3.924 4.170 0.049 0.000 0.245 182 I C 2.346 178.569 176.117 0.178 0.000 1.102 182 I CA 0.998 62.409 61.300 0.185 0.000 1.385 182 I CB -0.204 37.888 38.000 0.153 0.000 1.064 182 I HN 0.067 nan 8.210 nan 0.000 0.414 183 H N 0.816 119.938 119.070 0.087 0.000 2.319 183 H HA -0.175 4.410 4.556 0.048 0.000 0.299 183 H C 2.251 177.661 175.328 0.137 0.000 1.092 183 H CA 2.428 58.535 56.048 0.098 0.000 1.302 183 H CB -0.283 29.558 29.762 0.132 0.000 1.373 183 H HN 0.102 nan 8.280 nan 0.000 0.497 184 T N -0.125 114.507 114.554 0.130 0.000 2.699 184 T HA -0.234 4.145 4.350 0.049 0.000 0.268 184 T C 1.586 176.340 174.700 0.089 0.000 1.036 184 T CA 1.657 63.804 62.100 0.078 0.000 1.147 184 T CB -0.670 68.269 68.868 0.118 0.000 0.862 184 T HN 0.445 nan 8.240 nan 0.000 0.446 185 Y N 1.580 121.881 120.300 0.002 0.000 2.200 185 Y HA 0.040 4.618 4.550 0.047 0.000 0.290 185 Y C 1.966 177.863 175.900 -0.006 0.000 1.137 185 Y CA 0.798 58.900 58.100 0.004 0.000 1.163 185 Y CB -0.593 37.874 38.460 0.010 0.000 0.988 185 Y HN 0.142 nan 8.280 nan 0.000 0.518 186 L N -0.298 120.822 121.223 -0.172 0.000 2.083 186 L HA -0.219 4.150 4.340 0.049 0.000 0.209 186 L C 2.580 179.426 176.870 -0.040 0.000 1.083 186 L CA 1.125 55.820 54.840 -0.242 0.000 0.752 186 L CB -0.520 41.318 42.059 -0.368 0.000 0.899 186 L HN 0.087 nan 8.230 nan 0.000 0.433 187 R N 0.005 120.498 120.500 -0.012 0.000 2.152 187 R HA -0.156 4.213 4.340 0.049 0.000 0.232 187 R C 2.010 178.309 176.300 -0.001 0.000 1.117 187 R CA 1.008 57.125 56.100 0.028 0.000 0.981 187 R CB -0.322 29.929 30.300 -0.082 0.000 0.870 187 R HN 0.507 nan 8.270 nan 0.000 0.451 188 E N -0.155 120.016 120.200 -0.049 0.000 2.076 188 E HA -0.072 4.307 4.350 0.049 0.000 0.190 188 E C 1.677 178.227 176.600 -0.083 0.000 0.979 188 E CA 0.658 57.032 56.400 -0.044 0.000 0.807 188 E CB 0.224 29.916 29.700 -0.012 0.000 0.761 188 E HN 0.052 nan 8.360 nan 0.000 0.454 189 M N 0.907 120.389 119.600 -0.197 0.000 2.288 189 M HA -0.098 4.411 4.480 0.049 0.000 0.266 189 M C 2.040 178.300 176.300 -0.066 0.000 1.072 189 M CA 1.205 56.395 55.300 -0.184 0.000 1.132 189 M CB -0.898 31.484 32.600 -0.363 0.000 1.386 189 M HN 0.198 nan 8.290 nan 0.000 0.432 190 E N 0.143 120.338 120.200 -0.007 0.000 2.204 190 E HA -0.113 4.266 4.350 0.049 0.000 0.195 190 E C 1.745 178.366 176.600 0.035 0.000 0.990 190 E CA 1.317 57.752 56.400 0.057 0.000 0.821 190 E CB -0.476 29.314 29.700 0.150 0.000 0.750 190 E HN 0.267 nan 8.360 nan 0.000 0.477 191 V N 1.454 121.379 119.914 0.019 0.000 2.323 191 V HA -0.192 3.957 4.120 0.049 0.000 0.244 191 V C 2.276 178.377 176.094 0.011 0.000 1.041 191 V CA 2.049 64.359 62.300 0.017 0.000 1.025 191 V CB -0.438 31.395 31.823 0.016 0.000 0.656 191 V HN 0.217 nan 8.190 nan 0.000 0.451 192 K N -0.547 119.854 120.400 0.002 0.000 2.147 192 K HA -0.142 4.207 4.320 0.049 0.000 0.205 192 K C 1.882 178.486 176.600 0.007 0.000 1.049 192 K CA 1.644 57.932 56.287 0.003 0.000 0.936 192 K CB -0.345 32.153 32.500 -0.003 0.000 0.722 192 K HN 0.424 nan 8.250 nan 0.000 0.446 193 C N 1.358 120.663 119.300 0.008 0.000 2.697 193 C HA 0.132 4.621 4.460 0.049 0.000 0.267 193 C C 0.842 175.853 174.990 0.035 0.000 1.278 193 C CA -0.743 58.287 59.018 0.020 0.000 1.708 193 C CB -0.933 26.818 27.740 0.019 0.000 1.860 193 C HN 0.268 nan 8.230 nan 0.000 0.589 194 K N 2.267 122.686 120.400 0.033 0.000 2.416 194 K HA 0.170 4.520 4.320 0.049 0.000 0.283 194 K C -2.206 174.421 176.600 0.044 0.000 1.037 194 K CA -0.847 55.465 56.287 0.042 0.000 0.995 194 K CB 0.496 33.016 32.500 0.033 0.000 0.938 194 K HN 0.120 nan 8.250 nan 0.000 0.475 195 P HA -0.039 nan 4.420 nan 0.000 0.271 195 P C -1.306 176.049 177.300 0.090 0.000 1.233 195 P CA -0.167 62.980 63.100 0.080 0.000 0.789 195 P CB 0.357 32.141 31.700 0.139 0.000 0.951 196 K N 0.189 120.655 120.400 0.111 0.000 2.234 196 K HA 0.240 4.589 4.320 0.049 0.000 0.282 196 K C 0.412 177.102 176.600 0.149 0.000 1.039 196 K CA -0.590 55.759 56.287 0.103 0.000 0.928 196 K CB 0.583 33.126 32.500 0.072 0.000 1.039 196 K HN 0.017 nan 8.250 nan 0.000 0.470 197 V N 3.109 123.055 119.914 0.054 0.000 2.407 197 V HA -0.127 4.022 4.120 0.049 0.000 0.248 197 V C 1.855 177.919 176.094 -0.050 0.000 1.055 197 V CA 2.052 64.347 62.300 -0.009 0.000 1.049 197 V CB -0.577 31.208 31.823 -0.063 0.000 0.662 197 V HN 1.075 nan 8.190 nan 0.000 0.455 198 G N -1.052 107.740 108.800 -0.014 0.000 3.314 198 G HA2 -0.070 3.919 3.960 0.049 0.000 0.238 198 G HA3 -0.070 3.919 3.960 0.049 0.000 0.238 198 G C 1.071 175.964 174.900 -0.011 0.000 1.184 198 G CA 0.313 45.389 45.100 -0.039 0.000 0.806 198 G HN 0.688 nan 8.290 nan 0.000 0.536 199 Y N -0.420 119.870 120.300 -0.017 0.000 2.293 199 Y HA 0.016 4.595 4.550 0.048 0.000 0.291 199 Y C 2.203 178.100 175.900 -0.005 0.000 1.137 199 Y CA 1.234 59.327 58.100 -0.011 0.000 1.202 199 Y CB -0.280 38.176 38.460 -0.005 0.000 0.990 199 Y HN 0.180 nan 8.280 nan 0.000 0.537 200 M N 1.002 120.390 119.600 -0.353 0.000 2.254 200 M HA -0.031 4.478 4.480 0.049 0.000 0.265 200 M C 2.033 178.294 176.300 -0.064 0.000 1.066 200 M CA 1.509 56.669 55.300 -0.233 0.000 1.123 200 M CB -0.427 31.954 32.600 -0.365 0.000 1.388 200 M HN 0.210 nan 8.290 nan 0.000 0.425 201 K N -0.306 120.054 120.400 -0.067 0.000 2.103 201 K HA -0.172 4.177 4.320 0.049 0.000 0.207 201 K C 1.571 178.173 176.600 0.003 0.000 1.048 201 K CA 1.339 57.607 56.287 -0.031 0.000 0.930 201 K CB -0.040 32.438 32.500 -0.036 0.000 0.716 201 K HN 0.364 nan 8.250 nan 0.000 0.444 202 K N 0.298 120.715 120.400 0.029 0.000 2.444 202 K HA 0.028 4.377 4.320 0.049 0.000 0.193 202 K C 0.206 176.839 176.600 0.055 0.000 1.024 202 K CA 0.170 56.481 56.287 0.041 0.000 1.077 202 K CB 0.416 32.945 32.500 0.049 0.000 0.833 202 K HN 0.095 nan 8.250 nan 0.000 0.517 203 Q N 0.749 120.594 119.800 0.076 0.000 2.294 203 Q HA 0.095 4.464 4.340 0.049 0.000 0.257 203 Q C -1.948 174.081 176.000 0.048 0.000 0.955 203 Q CA -1.512 54.339 55.803 0.081 0.000 0.936 203 Q CB 1.336 30.154 28.738 0.134 0.000 1.188 203 Q HN 0.009 nan 8.270 nan 0.000 0.420 204 P HA -0.059 nan 4.420 nan 0.000 0.218 204 P C 0.389 177.705 177.300 0.026 0.000 1.152 204 P CA 1.023 64.139 63.100 0.026 0.000 0.826 204 P CB 0.524 32.237 31.700 0.021 0.000 0.790 205 D N -1.585 118.836 120.400 0.035 0.000 2.473 205 D HA 0.121 4.790 4.640 0.049 0.000 0.230 205 D C 0.682 177.005 176.300 0.038 0.000 1.097 205 D CA -0.163 53.857 54.000 0.032 0.000 0.861 205 D CB 0.332 41.151 40.800 0.032 0.000 1.114 205 D HN 0.120 nan 8.370 nan 0.000 0.500 206 I N -0.779 119.823 120.570 0.053 0.000 2.676 206 I HA 0.619 4.818 4.170 0.049 0.000 0.309 206 I C 0.061 176.208 176.117 0.050 0.000 0.990 206 I CA -0.594 60.742 61.300 0.060 0.000 1.168 206 I CB 1.894 39.947 38.000 0.089 0.000 1.343 206 I HN -0.154 nan 8.210 nan 0.000 0.482 207 T N -0.417 114.162 114.554 0.041 0.000 2.858 207 T HA 0.387 4.766 4.350 0.049 0.000 0.285 207 T C 0.593 175.303 174.700 0.017 0.000 1.052 207 T CA -0.822 61.289 62.100 0.018 0.000 1.009 207 T CB 1.247 70.121 68.868 0.010 0.000 1.241 207 T HN 0.623 nan 8.240 nan 0.000 0.542 208 N N 0.501 119.195 118.700 -0.009 0.000 2.120 208 N HA -0.101 4.668 4.740 0.049 0.000 0.188 208 N C 1.999 177.526 175.510 0.028 0.000 1.024 208 N CA 1.492 54.538 53.050 -0.008 0.000 0.852 208 N CB -0.555 37.915 38.487 -0.028 0.000 1.003 208 N HN 0.621 nan 8.380 nan 0.000 0.424 209 S N 0.532 116.246 115.700 0.023 0.000 2.368 209 S HA 0.031 4.530 4.470 0.049 0.000 0.224 209 S C 1.971 176.601 174.600 0.050 0.000 1.029 209 S CA 0.726 58.947 58.200 0.034 0.000 0.988 209 S CB -0.009 63.199 63.200 0.013 0.000 0.838 209 S HN 0.212 nan 8.310 nan 0.000 0.462 210 M N 0.531 120.158 119.600 0.045 0.000 2.229 210 M HA -0.042 4.467 4.480 0.049 0.000 0.264 210 M C 2.423 178.768 176.300 0.075 0.000 1.063 210 M CA 1.199 56.531 55.300 0.053 0.000 1.114 210 M CB -0.273 32.355 32.600 0.048 0.000 1.387 210 M HN 0.288 nan 8.290 nan 0.000 0.420 211 R N 0.575 121.126 120.500 0.085 0.000 2.075 211 R HA -0.089 4.280 4.340 0.049 0.000 0.232 211 R C 2.179 178.545 176.300 0.109 0.000 1.126 211 R CA 1.424 57.588 56.100 0.108 0.000 0.963 211 R CB -0.207 30.161 30.300 0.113 0.000 0.858 211 R HN 0.331 nan 8.270 nan 0.000 0.435 212 A N 1.577 124.460 122.820 0.104 0.000 1.873 212 A HA -0.196 4.153 4.320 0.049 0.000 0.218 212 A C 2.171 179.832 177.584 0.129 0.000 1.193 212 A CA 1.734 53.845 52.037 0.123 0.000 0.629 212 A CB -0.701 18.394 19.000 0.158 0.000 0.826 212 A HN 0.366 nan 8.150 nan 0.000 0.447 213 I N -0.885 119.756 120.570 0.118 0.000 2.151 213 I HA -0.289 3.910 4.170 0.049 0.000 0.243 213 I C 2.488 178.703 176.117 0.163 0.000 1.080 213 I CA 1.621 62.993 61.300 0.120 0.000 1.339 213 I CB -0.383 37.663 38.000 0.076 0.000 1.039 213 I HN 0.442 nan 8.210 nan 0.000 0.409 214 L N 0.483 121.800 121.223 0.156 0.000 1.994 214 L HA -0.154 4.215 4.340 0.049 0.000 0.208 214 L C 2.439 179.472 176.870 0.271 0.000 1.071 214 L CA 1.799 56.775 54.840 0.227 0.000 0.745 214 L CB -0.506 41.659 42.059 0.175 0.000 0.892 214 L HN -0.021 nan 8.230 nan 0.000 0.431 215 V N -0.052 119.965 119.914 0.172 0.000 2.332 215 V HA -0.326 3.823 4.120 0.049 0.000 0.248 215 V C 2.348 178.508 176.094 0.111 0.000 1.055 215 V CA 2.043 64.413 62.300 0.117 0.000 1.038 215 V CB -0.932 30.927 31.823 0.060 0.000 0.651 215 V HN 0.566 nan 8.190 nan 0.000 0.450 216 D N -1.241 119.236 120.400 0.128 0.000 2.149 216 D HA -0.264 4.405 4.640 0.049 0.000 0.198 216 D C 1.836 178.239 176.300 0.172 0.000 0.990 216 D CA 1.566 55.639 54.000 0.121 0.000 0.839 216 D CB -0.213 40.663 40.800 0.126 0.000 0.948 216 D HN 0.565 nan 8.370 nan 0.000 0.460 217 W N 0.828 122.158 121.300 0.051 0.000 2.355 217 W HA -0.086 4.610 4.660 0.060 0.000 0.309 217 W C 1.813 178.375 176.519 0.072 0.000 1.206 217 W CA 1.216 58.597 57.345 0.059 0.000 1.284 217 W CB -0.538 28.960 29.460 0.063 0.000 1.145 217 W HN 0.013 nan 8.180 nan 0.000 0.502 218 L N -0.088 121.135 121.223 0.000 0.000 2.127 218 L HA -0.261 4.108 4.340 0.049 0.000 0.211 218 L C 2.265 179.044 176.870 -0.150 0.000 1.089 218 L CA 1.187 55.915 54.840 -0.187 0.000 0.757 218 L CB -1.170 40.886 42.059 -0.005 0.000 0.899 218 L HN -0.118 nan 8.230 nan 0.000 0.434 219 V N -0.093 119.785 119.914 -0.060 0.000 2.287 219 V HA -0.295 3.854 4.120 0.049 0.000 0.248 219 V C 2.389 178.449 176.094 -0.057 0.000 1.053 219 V CA 1.927 64.210 62.300 -0.029 0.000 1.027 219 V CB -0.495 31.336 31.823 0.013 0.000 0.646 219 V HN 0.490 nan 8.190 nan 0.000 0.447 220 E N -0.062 120.083 120.200 -0.091 0.000 2.085 220 E HA -0.197 4.182 4.350 0.049 0.000 0.194 220 E C 2.248 178.744 176.600 -0.174 0.000 0.994 220 E CA 1.674 58.010 56.400 -0.107 0.000 0.801 220 E CB -0.328 29.322 29.700 -0.083 0.000 0.743 220 E HN 0.497 nan 8.360 nan 0.000 0.453 221 V N 1.152 120.874 119.914 -0.320 0.000 2.255 221 V HA -0.253 3.896 4.120 0.049 0.000 0.247 221 V C 2.465 178.540 176.094 -0.032 0.000 1.051 221 V CA 2.113 64.268 62.300 -0.241 0.000 1.018 221 V CB -1.265 30.299 31.823 -0.432 0.000 0.641 221 V HN 0.426 nan 8.190 nan 0.000 0.445 222 G N -0.742 108.040 108.800 -0.031 0.000 2.469 222 G HA2 -0.249 3.740 3.960 0.049 0.000 0.220 222 G HA3 -0.249 3.740 3.960 0.049 0.000 0.220 222 G C 1.526 176.450 174.900 0.040 0.000 1.136 222 G CA 0.842 45.967 45.100 0.041 0.000 0.759 222 G HN 0.511 nan 8.290 nan 0.000 0.562 223 E N 0.130 120.330 120.200 -0.000 0.000 2.106 223 E HA -0.096 4.283 4.350 0.049 0.000 0.192 223 E C 2.407 178.973 176.600 -0.057 0.000 0.984 223 E CA 1.137 57.533 56.400 -0.007 0.000 0.806 223 E CB -0.047 29.647 29.700 -0.010 0.000 0.750 223 E HN 0.501 nan 8.360 nan 0.000 0.458 224 E N -0.042 120.085 120.200 -0.121 0.000 2.106 224 E HA -0.140 4.239 4.350 0.049 0.000 0.192 224 E C 0.918 177.257 176.600 -0.436 0.000 0.984 224 E CA 1.113 57.340 56.400 -0.287 0.000 0.806 224 E CB -0.136 29.341 29.700 -0.371 0.000 0.750 224 E HN 0.295 nan 8.360 nan 0.000 0.458 225 Y N 0.034 120.296 120.300 -0.063 0.000 2.507 225 Y HA 0.328 4.876 4.550 -0.004 0.000 0.254 225 Y C -0.123 175.767 175.900 -0.015 0.000 1.171 225 Y CA -0.191 57.876 58.100 -0.055 0.000 1.238 225 Y CB 0.386 38.784 38.460 -0.104 0.000 1.148 225 Y HN -0.159 nan 8.280 nan 0.000 0.525 226 K N 0.677 121.125 120.400 0.081 0.000 3.096 226 K HA -0.206 4.143 4.320 0.049 0.000 0.266 226 K C -0.683 175.979 176.600 0.103 0.000 1.043 226 K CA 0.224 56.554 56.287 0.072 0.000 0.758 226 K CB -1.988 30.538 32.500 0.045 0.000 1.260 226 K HN 0.356 nan 8.250 nan 0.000 0.481 227 L N 1.089 122.385 121.223 0.121 0.000 2.464 227 L HA 0.100 4.469 4.340 0.049 0.000 0.264 227 L C 1.332 178.274 176.870 0.120 0.000 1.199 227 L CA -0.681 54.234 54.840 0.125 0.000 0.818 227 L CB 0.311 42.448 42.059 0.131 0.000 1.102 227 L HN 0.137 nan 8.230 nan 0.000 0.473 228 Q N 1.343 121.213 119.800 0.117 0.000 2.386 228 Q HA -0.019 4.350 4.340 0.049 0.000 0.282 228 Q C 0.646 176.733 176.000 0.144 0.000 1.050 228 Q CA 0.054 55.931 55.803 0.123 0.000 0.918 228 Q CB 0.316 29.117 28.738 0.106 0.000 1.266 228 Q HN 0.469 nan 8.270 nan 0.000 0.423 229 N N 1.589 120.393 118.700 0.174 0.000 2.289 229 N HA -0.177 4.592 4.740 0.049 0.000 0.184 229 N C 1.401 177.051 175.510 0.233 0.000 1.016 229 N CA 0.882 54.062 53.050 0.217 0.000 0.872 229 N CB 0.092 38.733 38.487 0.258 0.000 0.973 229 N HN 0.546 nan 8.380 nan 0.000 0.433 230 E N 0.578 120.862 120.200 0.140 0.000 2.110 230 E HA -0.088 4.291 4.350 0.049 0.000 0.193 230 E C 1.465 178.135 176.600 0.117 0.000 0.988 230 E CA 1.425 57.882 56.400 0.094 0.000 0.804 230 E CB -0.405 29.334 29.700 0.065 0.000 0.745 230 E HN 0.246 nan 8.360 nan 0.000 0.458 231 T N 1.406 116.031 114.554 0.118 0.000 2.746 231 T HA -0.133 4.246 4.350 0.049 0.000 0.267 231 T C 1.800 176.532 174.700 0.054 0.000 1.039 231 T CA 1.156 63.314 62.100 0.096 0.000 1.142 231 T CB -0.346 68.592 68.868 0.116 0.000 0.866 231 T HN 0.171 nan 8.240 nan 0.000 0.444 232 L N 0.130 121.406 121.223 0.088 0.000 1.989 232 L HA -0.207 4.162 4.340 0.049 0.000 0.211 232 L C 2.549 179.400 176.870 -0.031 0.000 1.071 232 L CA 2.005 56.864 54.840 0.031 0.000 0.749 232 L CB -0.442 41.643 42.059 0.044 0.000 0.890 232 L HN 0.342 nan 8.230 nan 0.000 0.431 233 H N -0.408 118.634 119.070 -0.047 0.000 2.353 233 H HA -0.214 4.369 4.556 0.046 0.000 0.298 233 H C 2.212 177.434 175.328 -0.175 0.000 1.103 233 H CA 2.018 58.021 56.048 -0.075 0.000 1.293 233 H CB -0.210 29.529 29.762 -0.039 0.000 1.372 233 H HN 0.268 nan 8.280 nan 0.000 0.501 234 L N -0.453 120.699 121.223 -0.118 0.000 2.017 234 L HA -0.202 4.167 4.340 0.049 0.000 0.208 234 L C 2.742 179.081 176.870 -0.885 0.000 1.073 234 L CA 0.942 55.494 54.840 -0.480 0.000 0.745 234 L CB -0.570 41.266 42.059 -0.372 0.000 0.894 234 L HN 0.368 nan 8.230 nan 0.000 0.432 235 A N -0.188 122.340 122.820 -0.487 0.000 1.859 235 A HA -0.226 4.123 4.320 0.049 0.000 0.217 235 A C 2.294 179.743 177.584 -0.224 0.000 1.198 235 A CA 2.313 54.158 52.037 -0.321 0.000 0.629 235 A CB -1.119 17.828 19.000 -0.089 0.000 0.830 235 A HN 0.209 nan 8.150 nan 0.000 0.446 236 V N 1.625 121.449 119.914 -0.151 0.000 2.380 236 V HA -0.319 3.830 4.120 0.049 0.000 0.251 236 V C 2.549 178.619 176.094 -0.040 0.000 1.063 236 V CA 2.234 64.495 62.300 -0.065 0.000 1.055 236 V CB -1.133 30.647 31.823 -0.071 0.000 0.657 236 V HN 0.816 nan 8.190 nan 0.000 0.455 237 N N -0.230 118.400 118.700 -0.117 0.000 2.149 237 N HA -0.227 4.542 4.740 0.049 0.000 0.188 237 N C 1.930 177.502 175.510 0.103 0.000 1.019 237 N CA 1.873 54.905 53.050 -0.030 0.000 0.857 237 N CB -0.171 38.268 38.487 -0.080 0.000 0.997 237 N HN 0.516 nan 8.380 nan 0.000 0.426 238 Y N 1.267 121.557 120.300 -0.017 0.000 2.200 238 Y HA 0.040 4.617 4.550 0.045 0.000 0.290 238 Y C 2.479 178.377 175.900 -0.003 0.000 1.137 238 Y CA 0.168 58.250 58.100 -0.030 0.000 1.163 238 Y CB -0.784 37.632 38.460 -0.074 0.000 0.988 238 Y HN 0.028 nan 8.280 nan 0.000 0.518 239 I N -0.112 120.544 120.570 0.143 0.000 2.226 239 I HA -0.267 3.932 4.170 0.049 0.000 0.245 239 I C 1.879 178.049 176.117 0.089 0.000 1.100 239 I CA 1.528 62.883 61.300 0.092 0.000 1.374 239 I CB -0.283 37.762 38.000 0.076 0.000 1.057 239 I HN 0.072 nan 8.210 nan 0.000 0.413 240 D N 0.572 121.022 120.400 0.084 0.000 2.149 240 D HA -0.104 4.565 4.640 0.049 0.000 0.201 240 D C 2.385 178.626 176.300 -0.098 0.000 0.972 240 D CA 1.071 55.099 54.000 0.046 0.000 0.835 240 D CB -0.051 40.847 40.800 0.164 0.000 0.966 240 D HN 0.230 nan 8.370 nan 0.000 0.476 241 R N -0.661 119.845 120.500 0.010 0.000 2.073 241 R HA -0.010 4.359 4.340 0.049 0.000 0.229 241 R C 2.185 178.453 176.300 -0.054 0.000 1.120 241 R CA 0.476 56.567 56.100 -0.016 0.000 0.967 241 R CB -0.381 29.947 30.300 0.047 0.000 0.862 241 R HN 0.135 nan 8.270 nan 0.000 0.436 242 F N 1.307 121.179 119.950 -0.130 0.000 2.095 242 F HA -0.164 4.394 4.527 0.052 0.000 0.298 242 F C 1.687 177.367 175.800 -0.201 0.000 1.104 242 F CA 1.483 59.401 58.000 -0.137 0.000 1.232 242 F CB -0.024 38.916 39.000 -0.099 0.000 0.987 242 F HN -0.075 nan 8.300 nan 0.000 0.475 243 L N -0.718 120.434 121.223 -0.118 0.000 2.376 243 L HA -0.131 4.238 4.340 0.049 0.000 0.219 243 L C 2.247 178.714 176.870 -0.671 0.000 1.133 243 L CA 0.699 55.320 54.840 -0.365 0.000 0.816 243 L CB -0.676 41.131 42.059 -0.419 0.000 0.933 243 L HN 0.086 nan 8.230 nan 0.000 0.449 244 S N -0.449 114.873 115.700 -0.631 0.000 2.447 244 S HA -0.102 4.397 4.470 0.049 0.000 0.233 244 S C 1.810 176.286 174.600 -0.205 0.000 1.006 244 S CA 1.441 59.416 58.200 -0.374 0.000 0.957 244 S CB 0.018 63.102 63.200 -0.195 0.000 0.773 244 S HN 0.629 nan 8.310 nan 0.000 0.507 245 S N -0.901 114.641 115.700 -0.262 0.000 2.787 245 S HA 0.407 4.906 4.470 0.049 0.000 0.255 245 S C 0.087 174.518 174.600 -0.282 0.000 1.051 245 S CA -0.528 57.538 58.200 -0.223 0.000 1.124 245 S CB 0.277 63.356 63.200 -0.201 0.000 1.104 245 S HN 0.097 nan 8.310 nan 0.000 0.623 246 M N 3.276 122.650 119.600 -0.377 0.000 2.197 246 M HA 0.464 4.973 4.480 0.049 0.000 0.301 246 M C -0.405 175.792 176.300 -0.170 0.000 0.987 246 M CA -0.403 54.674 55.300 -0.371 0.000 0.921 246 M CB 1.491 33.610 32.600 -0.802 0.000 1.569 246 M HN 0.343 nan 8.290 nan 0.000 0.431 247 S N 2.621 118.271 115.700 -0.083 0.000 2.565 247 S HA 0.780 5.279 4.470 0.049 0.000 0.274 247 S C -0.234 174.383 174.600 0.029 0.000 1.309 247 S CA -0.578 57.617 58.200 -0.007 0.000 1.043 247 S CB 1.171 64.373 63.200 0.002 0.000 0.939 247 S HN 0.523 nan 8.310 nan 0.000 0.504 248 V N 3.459 123.411 119.914 0.063 0.000 2.733 248 V HA 0.349 4.498 4.120 0.049 0.000 0.306 248 V C -0.215 175.921 176.094 0.070 0.000 1.084 248 V CA -0.848 61.503 62.300 0.085 0.000 0.905 248 V CB 1.664 33.567 31.823 0.133 0.000 1.010 248 V HN 0.949 nan 8.190 nan 0.000 0.424 249 L N 4.273 125.531 121.223 0.059 0.000 2.452 249 L HA 0.369 4.738 4.340 0.049 0.000 0.267 249 L C 2.050 178.954 176.870 0.056 0.000 1.188 249 L CA -0.309 54.562 54.840 0.051 0.000 0.821 249 L CB 0.666 42.751 42.059 0.043 0.000 1.102 249 L HN 0.869 nan 8.230 nan 0.000 0.470 250 R N 1.753 122.282 120.500 0.048 0.000 2.103 250 R HA -0.142 4.227 4.340 0.049 0.000 0.242 250 R C 1.584 177.914 176.300 0.050 0.000 1.142 250 R CA 1.600 57.727 56.100 0.045 0.000 0.960 250 R CB -0.945 29.374 30.300 0.031 0.000 0.858 250 R HN 0.827 nan 8.270 nan 0.000 0.439 251 G N 0.684 109.516 108.800 0.052 0.000 2.586 251 G HA2 -0.146 3.843 3.960 0.049 0.000 0.215 251 G HA3 -0.146 3.843 3.960 0.049 0.000 0.215 251 G C 1.117 176.113 174.900 0.161 0.000 1.128 251 G CA 0.300 45.444 45.100 0.073 0.000 0.774 251 G HN 0.206 nan 8.290 nan 0.000 0.543 252 K N -0.596 119.877 120.400 0.122 0.000 2.402 252 K HA 0.258 4.607 4.320 0.049 0.000 0.204 252 K C 1.708 178.324 176.600 0.026 0.000 1.056 252 K CA -0.426 55.915 56.287 0.089 0.000 1.069 252 K CB 0.380 32.906 32.500 0.044 0.000 0.888 252 K HN 0.275 nan 8.250 nan 0.000 0.546 253 L N 1.973 123.232 121.223 0.060 0.000 2.083 253 L HA -0.089 4.280 4.340 0.049 0.000 0.209 253 L C 2.353 179.240 176.870 0.028 0.000 1.083 253 L CA 1.946 56.815 54.840 0.048 0.000 0.752 253 L CB -0.288 41.811 42.059 0.066 0.000 0.899 253 L HN 0.213 nan 8.230 nan 0.000 0.433 254 Q N -1.174 118.658 119.800 0.052 0.000 2.124 254 Q HA -0.224 4.145 4.340 0.049 0.000 0.202 254 Q C 2.211 178.219 176.000 0.012 0.000 0.977 254 Q CA 1.674 57.507 55.803 0.049 0.000 0.850 254 Q CB -0.179 28.558 28.738 -0.001 0.000 0.901 254 Q HN 0.508 nan 8.270 nan 0.000 0.429 255 L N -0.024 121.043 121.223 -0.260 0.000 2.046 255 L HA -0.158 4.211 4.340 0.049 0.000 0.208 255 L C 2.133 178.822 176.870 -0.302 0.000 1.077 255 L CA 1.447 55.929 54.840 -0.597 0.000 0.747 255 L CB -0.654 40.782 42.059 -1.038 0.000 0.896 255 L HN 0.071 nan 8.230 nan 0.000 0.432 256 V N 0.082 119.847 119.914 -0.247 0.000 2.287 256 V HA -0.256 3.894 4.120 0.049 0.000 0.248 256 V C 2.621 178.598 176.094 -0.195 0.000 1.053 256 V CA 1.915 64.030 62.300 -0.309 0.000 1.027 256 V CB -1.677 29.971 31.823 -0.293 0.000 0.646 256 V HN 0.634 nan 8.190 nan 0.000 0.447 257 G N -0.645 108.132 108.800 -0.039 0.000 2.442 257 G HA2 -0.247 3.742 3.960 0.049 0.000 0.219 257 G HA3 -0.247 3.742 3.960 0.049 0.000 0.219 257 G C 1.682 176.648 174.900 0.110 0.000 1.141 257 G CA 1.586 46.735 45.100 0.081 0.000 0.763 257 G HN 0.490 nan 8.290 nan 0.000 0.554 258 T N 1.607 116.243 114.554 0.138 0.000 2.777 258 T HA 0.068 4.447 4.350 0.049 0.000 0.266 258 T C 2.836 177.465 174.700 -0.118 0.000 1.040 258 T CA 1.400 63.587 62.100 0.146 0.000 1.141 258 T CB -0.371 68.650 68.868 0.256 0.000 0.868 258 T HN 0.366 nan 8.240 nan 0.000 0.444 259 A N 1.575 124.296 122.820 -0.165 0.000 1.908 259 A HA 0.108 4.457 4.320 0.049 0.000 0.218 259 A C 2.642 180.098 177.584 -0.214 0.000 1.181 259 A CA 1.905 53.803 52.037 -0.233 0.000 0.627 259 A CB -1.136 17.716 19.000 -0.248 0.000 0.818 259 A HN 0.508 nan 8.150 nan 0.000 0.445 260 A N -1.162 121.572 122.820 -0.143 0.000 1.877 260 A HA -0.130 4.219 4.320 0.049 0.000 0.216 260 A C 2.180 179.771 177.584 0.011 0.000 1.186 260 A CA 2.292 54.322 52.037 -0.013 0.000 0.620 260 A CB -0.505 18.512 19.000 0.028 0.000 0.822 260 A HN 0.498 nan 8.150 nan 0.000 0.443 261 M N -0.800 118.771 119.600 -0.048 0.000 2.117 261 M HA -0.069 4.440 4.480 0.049 0.000 0.262 261 M C 1.873 178.043 176.300 -0.217 0.000 1.065 261 M CA 1.407 56.691 55.300 -0.028 0.000 1.114 261 M CB -0.687 31.979 32.600 0.110 0.000 1.361 261 M HN 0.386 nan 8.290 nan 0.000 0.408 262 L N -0.286 120.538 121.223 -0.665 0.000 2.012 262 L HA -0.182 4.187 4.340 0.049 0.000 0.210 262 L C 2.068 178.771 176.870 -0.278 0.000 1.073 262 L CA 1.949 56.269 54.840 -0.867 0.000 0.748 262 L CB -0.929 40.601 42.059 -0.882 0.000 0.891 262 L HN 0.400 nan 8.230 nan 0.000 0.431 263 L N -0.741 120.386 121.223 -0.159 0.000 1.994 263 L HA -0.191 4.178 4.340 0.049 0.000 0.208 263 L C 2.707 179.657 176.870 0.133 0.000 1.071 263 L CA 1.364 56.182 54.840 -0.036 0.000 0.745 263 L CB -0.937 41.060 42.059 -0.104 0.000 0.892 263 L HN 0.390 nan 8.230 nan 0.000 0.431 264 A N -0.420 122.541 122.820 0.235 0.000 1.903 264 A HA -0.282 4.067 4.320 0.049 0.000 0.219 264 A C 2.467 180.183 177.584 0.220 0.000 1.191 264 A CA 2.522 54.716 52.037 0.263 0.000 0.638 264 A CB -0.856 18.197 19.000 0.088 0.000 0.823 264 A HN 0.459 nan 8.150 nan 0.000 0.451 265 S N -0.340 115.452 115.700 0.154 0.000 2.356 265 S HA -0.174 4.325 4.470 0.049 0.000 0.223 265 S C 1.917 176.602 174.600 0.142 0.000 1.032 265 S CA 1.666 59.962 58.200 0.161 0.000 1.005 265 S CB -0.285 63.040 63.200 0.208 0.000 0.867 265 S HN 0.648 nan 8.310 nan 0.000 0.449 266 K N 0.166 120.640 120.400 0.123 0.000 2.103 266 K HA -0.092 4.257 4.320 0.049 0.000 0.207 266 K C 1.830 178.510 176.600 0.134 0.000 1.048 266 K CA 1.399 57.749 56.287 0.105 0.000 0.930 266 K CB -0.270 32.276 32.500 0.078 0.000 0.716 266 K HN 0.324 nan 8.250 nan 0.000 0.444 267 F N 1.331 121.315 119.950 0.057 0.000 2.163 267 F HA -0.146 4.409 4.527 0.046 0.000 0.297 267 F C 2.170 178.000 175.800 0.050 0.000 1.094 267 F CA 1.466 59.506 58.000 0.066 0.000 1.290 267 F CB 0.254 39.322 39.000 0.114 0.000 1.017 267 F HN -0.076 nan 8.300 nan 0.000 0.483 268 E N -0.264 120.047 120.200 0.186 0.000 2.413 268 E HA 0.066 4.445 4.350 0.049 0.000 0.203 268 E C -0.061 176.558 176.600 0.033 0.000 0.957 268 E CA 0.108 56.573 56.400 0.108 0.000 0.950 268 E CB 0.097 29.927 29.700 0.217 0.000 0.957 268 E HN 0.175 nan 8.360 nan 0.000 0.497 269 E N 0.342 120.567 120.200 0.041 0.000 2.216 269 E HA 0.166 4.545 4.350 0.049 0.000 0.279 269 E C 1.055 177.624 176.600 -0.052 0.000 0.997 269 E CA -0.267 56.148 56.400 0.026 0.000 0.817 269 E CB 1.458 31.206 29.700 0.081 0.000 1.096 269 E HN 0.156 nan 8.360 nan 0.000 0.393 270 I N 1.233 121.734 120.570 -0.116 0.000 2.179 270 I HA -0.256 3.943 4.170 0.049 0.000 0.242 270 I C 0.368 176.235 176.117 -0.417 0.000 1.088 270 I CA 1.384 62.492 61.300 -0.320 0.000 1.357 270 I CB -0.026 37.715 38.000 -0.431 0.000 1.051 270 I HN 0.381 nan 8.210 nan 0.000 0.409 271 Y N 1.859 122.175 120.300 0.028 0.000 2.863 271 Y HA 0.362 4.940 4.550 0.046 0.000 0.348 271 Y C -2.191 173.734 175.900 0.042 0.000 1.028 271 Y CA -3.516 54.602 58.100 0.031 0.000 1.213 271 Y CB -0.383 38.093 38.460 0.027 0.000 1.120 271 Y HN 0.010 nan 8.280 nan 0.000 0.598 272 P HA 0.225 nan 4.420 nan 0.000 0.275 272 P C -2.551 174.826 177.300 0.127 0.000 1.228 272 P CA -1.435 61.754 63.100 0.148 0.000 0.786 272 P CB 0.710 32.493 31.700 0.139 0.000 0.927 273 P HA 0.049 nan 4.420 nan 0.000 0.268 273 P C 0.069 177.411 177.300 0.069 0.000 1.208 273 P CA 0.089 63.128 63.100 -0.102 0.000 0.777 273 P CB 0.330 31.653 31.700 -0.629 0.000 0.875 274 E N 0.828 121.041 120.200 0.021 0.000 2.318 274 E HA 0.126 4.505 4.350 0.049 0.000 0.265 274 E C 0.477 177.187 176.600 0.185 0.000 1.069 274 E CA -0.848 55.613 56.400 0.102 0.000 0.893 274 E CB 0.592 30.327 29.700 0.059 0.000 1.076 274 E HN 0.027 nan 8.360 nan 0.000 0.414 275 V N 2.174 122.203 119.914 0.192 0.000 2.278 275 V HA -0.378 3.772 4.120 0.049 0.000 0.251 275 V C 2.461 178.683 176.094 0.215 0.000 1.062 275 V CA 2.697 65.130 62.300 0.221 0.000 1.038 275 V CB -1.237 30.656 31.823 0.117 0.000 0.646 275 V HN 0.895 nan 8.190 nan 0.000 0.447 276 A N -0.453 122.449 122.820 0.135 0.000 1.948 276 A HA -0.321 4.028 4.320 0.049 0.000 0.220 276 A C 2.172 179.837 177.584 0.135 0.000 1.177 276 A CA 2.299 54.406 52.037 0.117 0.000 0.636 276 A CB -0.550 18.490 19.000 0.067 0.000 0.815 276 A HN 0.675 nan 8.150 nan 0.000 0.449 277 E N -1.449 118.793 120.200 0.069 0.000 2.106 277 E HA -0.138 4.242 4.350 0.049 0.000 0.192 277 E C 1.635 178.252 176.600 0.029 0.000 0.984 277 E CA 1.165 57.574 56.400 0.015 0.000 0.806 277 E CB -0.262 29.300 29.700 -0.230 0.000 0.750 277 E HN 0.710 nan 8.360 nan 0.000 0.458 278 F N 0.228 120.207 119.950 0.048 0.000 2.186 278 F HA -0.180 4.382 4.527 0.059 0.000 0.299 278 F C 2.244 178.156 175.800 0.186 0.000 1.090 278 F CA 0.689 58.742 58.000 0.089 0.000 1.307 278 F CB -0.385 38.638 39.000 0.039 0.000 1.019 278 F HN -0.114 nan 8.300 nan 0.000 0.489 279 V N -0.834 119.290 119.914 0.349 0.000 2.407 279 V HA -0.336 3.813 4.120 0.049 0.000 0.248 279 V C 2.059 178.323 176.094 0.284 0.000 1.055 279 V CA 1.938 64.412 62.300 0.289 0.000 1.049 279 V CB -0.943 31.014 31.823 0.224 0.000 0.662 279 V HN 0.412 nan 8.190 nan 0.000 0.455 280 Y N 1.950 122.347 120.300 0.161 0.000 2.145 280 Y HA -0.230 4.348 4.550 0.047 0.000 0.286 280 Y C 2.131 178.140 175.900 0.181 0.000 1.145 280 Y CA 2.100 60.285 58.100 0.141 0.000 1.148 280 Y CB -0.303 38.226 38.460 0.116 0.000 0.981 280 Y HN 0.393 nan 8.280 nan 0.000 0.507 281 I N -0.901 119.738 120.570 0.114 0.000 3.111 281 I HA -0.042 4.157 4.170 0.049 0.000 0.272 281 I C 1.980 178.304 176.117 0.346 0.000 1.268 281 I CA 1.421 62.803 61.300 0.136 0.000 1.467 281 I CB -1.540 36.629 38.000 0.280 0.000 1.087 281 I HN 0.261 nan 8.210 nan 0.000 0.467 282 T N -2.650 112.090 114.554 0.311 0.000 3.284 282 T HA -0.005 4.374 4.350 0.049 0.000 0.252 282 T C 0.806 175.496 174.700 -0.018 0.000 1.144 282 T CA 0.194 62.404 62.100 0.185 0.000 1.021 282 T CB -0.868 68.168 68.868 0.279 0.000 0.984 282 T HN 0.377 nan 8.240 nan 0.000 0.545 283 D N 2.199 122.572 120.400 -0.046 0.000 2.692 283 D HA -0.162 4.507 4.640 0.049 0.000 0.233 283 D C -0.298 175.952 176.300 -0.082 0.000 1.172 283 D CA 1.096 55.031 54.000 -0.109 0.000 0.636 283 D CB -1.833 38.900 40.800 -0.111 0.000 1.028 283 D HN 0.588 nan 8.370 nan 0.000 0.419 284 D N -1.650 118.731 120.400 -0.032 0.000 2.751 284 D HA -0.195 4.474 4.640 0.049 0.000 0.233 284 D C 1.125 177.366 176.300 -0.099 0.000 1.149 284 D CA 1.385 55.374 54.000 -0.018 0.000 0.682 284 D CB -1.296 39.510 40.800 0.009 0.000 1.068 284 D HN 0.464 nan 8.370 nan 0.000 0.429 285 T N -1.665 112.760 114.554 -0.215 0.000 2.894 285 T HA -0.061 4.318 4.350 0.049 0.000 0.258 285 T C 0.710 175.131 174.700 -0.465 0.000 1.043 285 T CA 0.927 62.751 62.100 -0.461 0.000 1.141 285 T CB 0.128 68.501 68.868 -0.825 0.000 0.873 285 T HN 0.218 nan 8.240 nan 0.000 0.449 286 Y N 1.498 121.807 120.300 0.014 0.000 2.509 286 Y HA 0.504 5.081 4.550 0.046 0.000 0.341 286 Y C 0.779 176.704 175.900 0.041 0.000 1.038 286 Y CA -1.928 56.186 58.100 0.023 0.000 1.089 286 Y CB 0.708 39.183 38.460 0.025 0.000 1.241 286 Y HN -0.041 nan 8.280 nan 0.000 0.468 287 T N -2.166 112.509 114.554 0.202 0.000 2.874 287 T HA 0.221 4.600 4.350 0.049 0.000 0.281 287 T C 1.176 175.951 174.700 0.126 0.000 0.994 287 T CA -0.849 61.331 62.100 0.132 0.000 1.015 287 T CB 1.366 70.288 68.868 0.090 0.000 1.028 287 T HN 0.796 nan 8.240 nan 0.000 0.523 288 K N 0.629 121.091 120.400 0.104 0.000 2.044 288 K HA -0.257 4.092 4.320 0.049 0.000 0.210 288 K C 2.198 178.832 176.600 0.057 0.000 1.049 288 K CA 1.979 58.319 56.287 0.087 0.000 0.927 288 K CB -0.318 32.229 32.500 0.078 0.000 0.713 288 K HN 0.657 nan 8.250 nan 0.000 0.443 289 K N 1.027 121.456 120.400 0.048 0.000 2.077 289 K HA -0.252 4.097 4.320 0.049 0.000 0.213 289 K C 2.069 178.677 176.600 0.013 0.000 1.051 289 K CA 2.208 58.511 56.287 0.026 0.000 0.929 289 K CB -0.191 32.325 32.500 0.027 0.000 0.715 289 K HN 0.331 nan 8.250 nan 0.000 0.451 290 Q N -0.444 119.372 119.800 0.028 0.000 2.020 290 Q HA -0.117 4.252 4.340 0.049 0.000 0.202 290 Q C 2.139 178.110 176.000 -0.048 0.000 0.982 290 Q CA 1.855 57.656 55.803 -0.004 0.000 0.838 290 Q CB -0.121 28.634 28.738 0.028 0.000 0.899 290 Q HN 0.178 nan 8.270 nan 0.000 0.423 291 V N 0.925 120.824 119.914 -0.025 0.000 2.282 291 V HA -0.272 3.877 4.120 0.049 0.000 0.249 291 V C 2.182 178.240 176.094 -0.059 0.000 1.057 291 V CA 1.422 63.691 62.300 -0.052 0.000 1.032 291 V CB -0.526 31.307 31.823 0.017 0.000 0.645 291 V HN 0.282 nan 8.190 nan 0.000 0.447 292 L N -0.440 120.769 121.223 -0.023 0.000 2.027 292 L HA -0.077 4.292 4.340 0.049 0.000 0.206 292 L C 2.581 179.447 176.870 -0.007 0.000 1.074 292 L CA 1.770 56.603 54.840 -0.012 0.000 0.745 292 L CB -1.017 41.047 42.059 0.008 0.000 0.898 292 L HN 0.217 nan 8.230 nan 0.000 0.433 293 R N -1.618 118.865 120.500 -0.028 0.000 2.091 293 R HA -0.225 4.144 4.340 0.049 0.000 0.238 293 R C 2.153 178.445 176.300 -0.014 0.000 1.136 293 R CA 1.747 57.824 56.100 -0.038 0.000 0.959 293 R CB -0.391 29.879 30.300 -0.050 0.000 0.856 293 R HN 0.238 nan 8.270 nan 0.000 0.437 294 M N 1.130 120.693 119.600 -0.062 0.000 2.132 294 M HA -0.155 4.354 4.480 0.049 0.000 0.263 294 M C 1.952 178.176 176.300 -0.127 0.000 1.065 294 M CA 1.680 56.913 55.300 -0.112 0.000 1.122 294 M CB -0.271 32.214 32.600 -0.192 0.000 1.365 294 M HN 0.079 nan 8.290 nan 0.000 0.411 295 E N -1.193 118.940 120.200 -0.112 0.000 2.033 295 E HA -0.337 4.042 4.350 0.049 0.000 0.199 295 E C 2.044 178.576 176.600 -0.114 0.000 1.011 295 E CA 2.087 58.404 56.400 -0.137 0.000 0.815 295 E CB -0.460 29.175 29.700 -0.109 0.000 0.755 295 E HN 0.723 nan 8.360 nan 0.000 0.451 296 H N -0.362 118.630 119.070 -0.129 0.000 2.321 296 H HA -0.199 4.386 4.556 0.047 0.000 0.295 296 H C 2.059 177.332 175.328 -0.092 0.000 1.102 296 H CA 2.076 58.064 56.048 -0.100 0.000 1.266 296 H CB -0.146 29.589 29.762 -0.045 0.000 1.363 296 H HN 0.210 nan 8.280 nan 0.000 0.492 297 L N -0.416 120.861 121.223 0.091 0.000 2.027 297 L HA -0.113 4.256 4.340 0.049 0.000 0.206 297 L C 2.307 179.247 176.870 0.115 0.000 1.074 297 L CA 1.147 56.052 54.840 0.107 0.000 0.745 297 L CB -0.536 41.605 42.059 0.136 0.000 0.898 297 L HN 0.185 nan 8.230 nan 0.000 0.433 298 V N -0.334 119.571 119.914 -0.015 0.000 2.392 298 V HA -0.325 3.824 4.120 0.049 0.000 0.249 298 V C 2.555 178.563 176.094 -0.142 0.000 1.059 298 V CA 1.986 64.253 62.300 -0.054 0.000 1.051 298 V CB -0.662 30.977 31.823 -0.306 0.000 0.658 298 V HN 0.422 nan 8.190 nan 0.000 0.455 299 L N -0.130 120.912 121.223 -0.303 0.000 2.046 299 L HA -0.184 4.185 4.340 0.049 0.000 0.208 299 L C 2.670 179.332 176.870 -0.346 0.000 1.077 299 L CA 1.872 56.374 54.840 -0.564 0.000 0.747 299 L CB -0.602 40.885 42.059 -0.954 0.000 0.896 299 L HN 0.334 nan 8.230 nan 0.000 0.432 300 K N 0.270 120.577 120.400 -0.155 0.000 2.026 300 K HA -0.156 4.194 4.320 0.049 0.000 0.208 300 K C 1.955 178.543 176.600 -0.020 0.000 1.048 300 K CA 1.643 57.913 56.287 -0.030 0.000 0.929 300 K CB -0.031 32.483 32.500 0.023 0.000 0.713 300 K HN 0.128 nan 8.250 nan 0.000 0.439 301 V N 1.913 121.821 119.914 -0.011 0.000 2.358 301 V HA -0.190 3.959 4.120 0.049 0.000 0.246 301 V C 2.249 178.318 176.094 -0.042 0.000 1.047 301 V CA 1.323 63.599 62.300 -0.040 0.000 1.035 301 V CB -0.258 31.515 31.823 -0.084 0.000 0.658 301 V HN 0.312 nan 8.190 nan 0.000 0.452 302 L N 0.238 121.432 121.223 -0.048 0.000 2.552 302 L HA 0.240 4.609 4.340 0.049 0.000 0.227 302 L C 1.533 178.368 176.870 -0.059 0.000 1.146 302 L CA 0.588 55.379 54.840 -0.081 0.000 0.858 302 L CB -0.735 41.219 42.059 -0.174 0.000 0.969 302 L HN 0.413 nan 8.230 nan 0.000 0.451 303 A N -0.123 122.680 122.820 -0.027 0.000 2.704 303 A HA -0.295 4.054 4.320 0.049 0.000 0.299 303 A C 0.687 178.390 177.584 0.198 0.000 1.507 303 A CA 0.875 52.960 52.037 0.080 0.000 0.776 303 A CB -2.426 16.609 19.000 0.057 0.000 1.027 303 A HN 0.551 nan 8.150 nan 0.000 0.475 304 F N -2.506 117.382 119.950 -0.103 0.000 2.973 304 F HA -0.210 4.346 4.527 0.048 0.000 0.299 304 F C 0.373 176.105 175.800 -0.113 0.000 0.737 304 F CA 1.367 59.300 58.000 -0.112 0.000 1.151 304 F CB -1.180 37.776 39.000 -0.073 0.000 1.440 304 F HN 0.532 nan 8.300 nan 0.000 0.367 305 D N 1.965 122.365 120.400 -0.000 0.000 2.558 305 D HA 0.296 4.965 4.640 0.049 0.000 0.221 305 D C 1.210 177.435 176.300 -0.125 0.000 1.143 305 D CA 0.044 54.032 54.000 -0.021 0.000 1.010 305 D CB 0.154 40.953 40.800 -0.001 0.000 1.068 305 D HN 0.354 nan 8.370 nan 0.000 0.511 306 L N 0.182 121.293 121.223 -0.187 0.000 2.590 306 L HA 0.199 4.568 4.340 0.049 0.000 0.227 306 L C 1.399 177.976 176.870 -0.488 0.000 1.099 306 L CA 0.004 54.624 54.840 -0.366 0.000 0.872 306 L CB 0.245 42.009 42.059 -0.491 0.000 1.088 306 L HN 0.124 nan 8.230 nan 0.000 0.479 307 A N 1.516 124.128 122.820 -0.347 0.000 3.048 307 A HA 0.555 4.904 4.320 0.049 0.000 0.264 307 A C 0.634 178.164 177.584 -0.089 0.000 1.796 307 A CA -0.074 51.822 52.037 -0.235 0.000 1.445 307 A CB -0.743 18.345 19.000 0.147 0.000 1.074 307 A HN 0.225 nan 8.150 nan 0.000 0.621 308 A N 2.306 125.061 122.820 -0.108 0.000 2.306 308 A HA 0.733 5.082 4.320 0.049 0.000 0.314 308 A C -2.656 174.905 177.584 -0.039 0.000 1.164 308 A CA -1.781 50.235 52.037 -0.036 0.000 0.822 308 A CB 0.291 19.305 19.000 0.024 0.000 1.130 308 A HN 0.430 nan 8.150 nan 0.000 0.496 309 P HA 0.315 nan 4.420 nan 0.000 0.271 309 P C -0.012 177.317 177.300 0.048 0.000 1.216 309 P CA 0.202 63.285 63.100 -0.028 0.000 0.776 309 P CB 0.965 32.682 31.700 0.029 0.000 0.881 310 T N -1.477 113.096 114.554 0.032 0.000 2.887 310 T HA 0.453 4.832 4.350 0.049 0.000 0.292 310 T C 1.143 175.913 174.700 0.115 0.000 1.087 310 T CA -0.780 61.359 62.100 0.065 0.000 1.009 310 T CB 0.563 69.412 68.868 -0.033 0.000 1.203 310 T HN 0.080 nan 8.240 nan 0.000 0.518 311 I N 1.009 121.626 120.570 0.079 0.000 2.194 311 I HA -0.209 3.990 4.170 0.049 0.000 0.246 311 I C 2.197 178.249 176.117 -0.108 0.000 1.093 311 I CA 1.469 62.794 61.300 0.042 0.000 1.355 311 I CB -0.444 37.602 38.000 0.077 0.000 1.046 311 I HN 0.599 nan 8.210 nan 0.000 0.413 312 N N 0.358 118.865 118.700 -0.321 0.000 2.188 312 N HA -0.165 4.604 4.740 0.049 0.000 0.184 312 N C 1.783 177.146 175.510 -0.245 0.000 1.018 312 N CA 0.934 53.810 53.050 -0.289 0.000 0.858 312 N CB -0.234 38.066 38.487 -0.312 0.000 0.989 312 N HN 0.402 nan 8.380 nan 0.000 0.426 313 Q N -0.943 118.716 119.800 -0.236 0.000 2.170 313 Q HA -0.070 4.299 4.340 0.049 0.000 0.203 313 Q C 1.159 176.894 176.000 -0.442 0.000 0.976 313 Q CA 1.129 56.745 55.803 -0.312 0.000 0.858 313 Q CB -0.103 28.422 28.738 -0.354 0.000 0.907 313 Q HN 0.365 nan 8.270 nan 0.000 0.433 314 F N -0.086 119.672 119.950 -0.320 0.000 2.147 314 F HA -0.091 4.465 4.527 0.049 0.000 0.291 314 F C 2.024 177.250 175.800 -0.957 0.000 1.093 314 F CA 0.668 58.333 58.000 -0.559 0.000 1.263 314 F CB -0.469 38.235 39.000 -0.493 0.000 1.036 314 F HN -0.025 nan 8.300 nan 0.000 0.481 315 L N -0.463 120.396 121.223 -0.605 0.000 2.021 315 L HA -0.337 4.032 4.340 0.049 0.000 0.215 315 L C 2.453 178.604 176.870 -1.198 0.000 1.074 315 L CA 1.934 56.286 54.840 -0.813 0.000 0.760 315 L CB -1.058 40.665 42.059 -0.560 0.000 0.889 315 L HN 0.212 nan 8.230 nan 0.000 0.433 316 T N -1.159 112.941 114.554 -0.756 0.000 2.803 316 T HA -0.237 4.142 4.350 0.049 0.000 0.269 316 T C 1.855 176.409 174.700 -0.243 0.000 1.052 316 T CA 1.407 63.244 62.100 -0.440 0.000 1.136 316 T CB -0.040 68.727 68.868 -0.169 0.000 0.864 316 T HN 0.429 nan 8.240 nan 0.000 0.467 317 Q N -0.925 118.726 119.800 -0.248 0.000 2.163 317 Q HA -0.025 4.344 4.340 0.049 0.000 0.198 317 Q C 2.037 178.096 176.000 0.098 0.000 0.954 317 Q CA 0.873 56.653 55.803 -0.039 0.000 0.851 317 Q CB -0.084 28.667 28.738 0.022 0.000 0.928 317 Q HN 0.544 nan 8.270 nan 0.000 0.459 318 Y N -0.138 120.020 120.300 -0.236 0.000 2.165 318 Y HA -0.206 4.374 4.550 0.050 0.000 0.286 318 Y C 2.019 177.711 175.900 -0.347 0.000 1.155 318 Y CA 0.401 58.224 58.100 -0.462 0.000 1.164 318 Y CB -0.884 37.117 38.460 -0.765 0.000 0.978 318 Y HN 0.103 nan 8.280 nan 0.000 0.513 319 F N -0.294 119.606 119.950 -0.084 0.000 2.225 319 F HA -0.215 4.340 4.527 0.046 0.000 0.302 319 F C 2.100 177.947 175.800 0.078 0.000 1.068 319 F CA 0.530 58.561 58.000 0.052 0.000 1.327 319 F CB -1.513 37.542 39.000 0.093 0.000 1.043 319 F HN 0.064 nan 8.300 nan 0.000 0.506 320 L N -1.030 120.336 121.223 0.237 0.000 2.622 320 L HA -0.138 4.231 4.340 0.049 0.000 0.233 320 L C 1.941 178.758 176.870 -0.087 0.000 1.156 320 L CA 0.606 55.481 54.840 0.058 0.000 0.866 320 L CB -0.542 41.490 42.059 -0.044 0.000 0.980 320 L HN 0.291 nan 8.230 nan 0.000 0.448 321 H N -0.904 118.191 119.070 0.041 0.000 2.729 321 H HA 0.133 4.718 4.556 0.048 0.000 0.263 321 H C 0.406 175.790 175.328 0.093 0.000 0.961 321 H CA -0.215 55.846 56.048 0.021 0.000 1.217 321 H CB 0.510 30.231 29.762 -0.069 0.000 1.447 321 H HN 0.444 nan 8.280 nan 0.000 0.496 322 Q N 1.785 121.754 119.800 0.281 0.000 2.330 322 Q HA 0.116 4.485 4.340 0.049 0.000 0.279 322 Q C -0.254 175.811 176.000 0.108 0.000 1.024 322 Q CA 0.317 56.256 55.803 0.226 0.000 0.900 322 Q CB 0.810 29.695 28.738 0.246 0.000 1.221 322 Q HN 0.083 nan 8.270 nan 0.000 0.396 323 Q N 2.744 122.589 119.800 0.076 0.000 2.347 323 Q HA 0.355 4.724 4.340 0.049 0.000 0.265 323 Q C -2.393 173.624 176.000 0.028 0.000 1.024 323 Q CA -1.588 54.238 55.803 0.038 0.000 0.731 323 Q CB 1.108 29.861 28.738 0.026 0.000 1.245 323 Q HN 0.529 nan 8.270 nan 0.000 0.472 324 P HA 0.537 nan 4.420 nan 0.000 0.293 324 P C -1.026 176.288 177.300 0.023 0.000 1.304 324 P CA -0.745 62.364 63.100 0.016 0.000 0.767 324 P CB 0.497 32.200 31.700 0.005 0.000 1.247 325 A N 0.999 123.829 122.820 0.016 0.000 2.477 325 A HA 0.212 4.561 4.320 0.049 0.000 0.246 325 A C 0.376 177.945 177.584 -0.025 0.000 1.078 325 A CA -0.132 51.909 52.037 0.007 0.000 0.770 325 A CB -0.655 18.344 19.000 -0.001 0.000 1.011 325 A HN 0.608 nan 8.150 nan 0.000 0.494 326 N N 1.798 120.468 118.700 -0.050 0.000 2.442 326 N HA 0.173 4.942 4.740 0.049 0.000 0.274 326 N C 0.449 175.857 175.510 -0.170 0.000 1.002 326 N CA -0.526 52.473 53.050 -0.085 0.000 0.910 326 N CB 1.516 39.966 38.487 -0.061 0.000 1.244 326 N HN 0.510 nan 8.380 nan 0.000 0.492 327 C N 3.034 122.201 119.300 -0.222 0.000 2.440 327 C HA -0.014 4.476 4.460 0.049 0.000 0.278 327 C C 2.354 177.032 174.990 -0.521 0.000 1.295 327 C CA 0.558 59.319 59.018 -0.429 0.000 1.738 327 C CB -0.431 26.988 27.740 -0.536 0.000 1.987 327 C HN 0.731 nan 8.230 nan 0.000 0.492 328 K N 0.802 121.006 120.400 -0.327 0.000 2.032 328 K HA -0.128 4.222 4.320 0.049 0.000 0.209 328 K C 1.861 178.402 176.600 -0.097 0.000 1.048 328 K CA 1.303 57.492 56.287 -0.164 0.000 0.927 328 K CB -0.569 31.890 32.500 -0.069 0.000 0.712 328 K HN 0.309 nan 8.250 nan 0.000 0.441 329 V N 1.272 121.124 119.914 -0.104 0.000 2.287 329 V HA -0.293 3.856 4.120 0.049 0.000 0.248 329 V C 2.040 178.091 176.094 -0.073 0.000 1.053 329 V CA 1.923 64.185 62.300 -0.062 0.000 1.027 329 V CB -0.400 31.388 31.823 -0.058 0.000 0.646 329 V HN 0.382 nan 8.190 nan 0.000 0.447 330 E N 0.008 120.039 120.200 -0.281 0.000 2.017 330 E HA -0.195 4.184 4.350 0.049 0.000 0.193 330 E C 2.446 178.998 176.600 -0.080 0.000 0.997 330 E CA 1.709 57.743 56.400 -0.609 0.000 0.804 330 E CB -0.270 28.922 29.700 -0.847 0.000 0.757 330 E HN 0.496 nan 8.360 nan 0.000 0.448 331 S N 0.919 116.630 115.700 0.018 0.000 2.383 331 S HA -0.153 4.347 4.470 0.049 0.000 0.229 331 S C 1.867 176.652 174.600 0.308 0.000 1.030 331 S CA 0.675 59.046 58.200 0.285 0.000 1.002 331 S CB -0.196 63.217 63.200 0.355 0.000 0.829 331 S HN 0.128 nan 8.310 nan 0.000 0.467 332 L N 1.804 123.137 121.223 0.183 0.000 2.093 332 L HA 0.063 4.432 4.340 0.049 0.000 0.208 332 L C 2.313 179.289 176.870 0.175 0.000 1.085 332 L CA 1.753 56.699 54.840 0.176 0.000 0.755 332 L CB -1.125 41.002 42.059 0.113 0.000 0.904 332 L HN 0.241 nan 8.230 nan 0.000 0.435 333 A N -0.907 122.052 122.820 0.232 0.000 1.898 333 A HA -0.212 4.137 4.320 0.049 0.000 0.216 333 A C 2.282 180.011 177.584 0.242 0.000 1.181 333 A CA 2.006 54.219 52.037 0.293 0.000 0.620 333 A CB -0.496 18.856 19.000 0.586 0.000 0.819 333 A HN 0.503 nan 8.150 nan 0.000 0.442 334 M N -2.002 117.789 119.600 0.320 0.000 2.175 334 M HA -0.038 4.471 4.480 0.049 0.000 0.264 334 M C 2.070 178.386 176.300 0.027 0.000 1.063 334 M CA 1.364 56.818 55.300 0.257 0.000 1.119 334 M CB -0.368 32.480 32.600 0.413 0.000 1.377 334 M HN 0.552 nan 8.290 nan 0.000 0.415 335 F N 1.626 121.366 119.950 -0.350 0.000 2.065 335 F HA -0.234 4.321 4.527 0.047 0.000 0.298 335 F C 1.795 177.299 175.800 -0.495 0.000 1.112 335 F CA 1.755 59.241 58.000 -0.858 0.000 1.212 335 F CB -0.544 38.007 39.000 -0.748 0.000 0.975 335 F HN -0.019 nan 8.300 nan 0.000 0.476 336 L N -0.223 120.666 121.223 -0.556 0.000 2.141 336 L HA -0.061 4.308 4.340 0.049 0.000 0.209 336 L C 2.798 179.413 176.870 -0.426 0.000 1.094 336 L CA 1.097 55.560 54.840 -0.628 0.000 0.763 336 L CB -1.467 40.343 42.059 -0.416 0.000 0.908 336 L HN 0.351 nan 8.230 nan 0.000 0.437 337 G N -0.418 108.251 108.800 -0.218 0.000 2.421 337 G HA2 -0.296 3.693 3.960 0.049 0.000 0.216 337 G HA3 -0.296 3.693 3.960 0.049 0.000 0.216 337 G C 1.465 176.283 174.900 -0.136 0.000 1.171 337 G CA 0.760 45.800 45.100 -0.099 0.000 0.775 337 G HN 0.386 nan 8.290 nan 0.000 0.543 338 E N -0.114 119.988 120.200 -0.163 0.000 2.077 338 E HA -0.040 4.339 4.350 0.049 0.000 0.193 338 E C 2.563 178.973 176.600 -0.317 0.000 0.989 338 E CA 0.510 56.784 56.400 -0.210 0.000 0.800 338 E CB -0.195 29.424 29.700 -0.136 0.000 0.746 338 E HN 0.440 nan 8.360 nan 0.000 0.452 339 L N 0.668 121.618 121.223 -0.454 0.000 2.079 339 L HA -0.208 4.161 4.340 0.049 0.000 0.210 339 L C 2.731 179.358 176.870 -0.404 0.000 1.081 339 L CA 1.411 55.977 54.840 -0.457 0.000 0.752 339 L CB -0.642 41.053 42.059 -0.606 0.000 0.896 339 L HN 0.267 nan 8.230 nan 0.000 0.433 340 S N 0.156 115.544 115.700 -0.521 0.000 2.419 340 S HA -0.170 4.329 4.470 0.049 0.000 0.235 340 S C 1.900 176.340 174.600 -0.266 0.000 1.019 340 S CA 0.939 58.726 58.200 -0.687 0.000 0.982 340 S CB -0.605 62.084 63.200 -0.851 0.000 0.789 340 S HN 0.423 nan 8.310 nan 0.000 0.490 341 L N 0.471 121.563 121.223 -0.219 0.000 2.275 341 L HA 0.002 4.371 4.340 0.049 0.000 0.215 341 L C 2.376 179.210 176.870 -0.060 0.000 1.119 341 L CA 0.695 55.453 54.840 -0.136 0.000 0.790 341 L CB -0.507 41.414 42.059 -0.231 0.000 0.919 341 L HN 0.356 nan 8.230 nan 0.000 0.443 342 I N -0.645 119.879 120.570 -0.077 0.000 2.406 342 I HA -0.091 4.108 4.170 0.049 0.000 0.249 342 I C 0.158 176.317 176.117 0.071 0.000 1.122 342 I CA 1.045 62.331 61.300 -0.023 0.000 1.431 342 I CB -0.437 37.493 38.000 -0.117 0.000 1.087 342 I HN 0.168 nan 8.210 nan 0.000 0.424 343 D N 1.268 121.743 120.400 0.124 0.000 2.472 343 D HA 0.373 5.042 4.640 0.049 0.000 0.234 343 D C 1.140 177.546 176.300 0.178 0.000 1.088 343 D CA -0.050 54.065 54.000 0.192 0.000 0.882 343 D CB 1.802 42.771 40.800 0.282 0.000 1.037 343 D HN -0.012 nan 8.370 nan 0.000 0.520 344 A N 2.238 125.109 122.820 0.085 0.000 1.908 344 A HA -0.168 4.181 4.320 0.049 0.000 0.218 344 A C 1.065 178.630 177.584 -0.033 0.000 1.181 344 A CA 1.177 53.226 52.037 0.020 0.000 0.627 344 A CB -0.044 18.915 19.000 -0.067 0.000 0.818 344 A HN 0.383 nan 8.150 nan 0.000 0.445 345 D N -1.146 119.227 120.400 -0.044 0.000 2.317 345 D HA 0.388 5.057 4.640 0.049 0.000 0.234 345 D C -1.931 174.311 176.300 -0.096 0.000 1.112 345 D CA -2.112 51.832 54.000 -0.092 0.000 0.840 345 D CB 1.445 42.193 40.800 -0.086 0.000 1.078 345 D HN 0.094 nan 8.370 nan 0.000 0.486 346 P HA 0.052 nan 4.420 nan 0.000 0.259 346 P C 0.624 177.738 177.300 -0.311 0.000 1.233 346 P CA 0.153 63.055 63.100 -0.330 0.000 0.827 346 P CB 0.113 31.579 31.700 -0.391 0.000 1.154 347 Y N -0.448 119.879 120.300 0.045 0.000 2.680 347 Y HA 0.008 4.588 4.550 0.050 0.000 0.303 347 Y C 1.946 177.861 175.900 0.026 0.000 1.166 347 Y CA 0.211 58.377 58.100 0.111 0.000 1.344 347 Y CB -0.904 37.624 38.460 0.114 0.000 1.002 347 Y HN -0.096 nan 8.280 nan 0.000 0.537 348 L N 0.959 122.204 121.223 0.037 0.000 2.465 348 L HA -0.096 4.273 4.340 0.049 0.000 0.224 348 L C 2.094 178.929 176.870 -0.058 0.000 1.145 348 L CA 1.351 56.198 54.840 0.012 0.000 0.834 348 L CB -0.391 41.649 42.059 -0.031 0.000 0.944 348 L HN 0.250 nan 8.230 nan 0.000 0.451 349 K N -2.781 117.496 120.400 -0.206 0.000 2.361 349 K HA 0.031 4.380 4.320 0.049 0.000 0.194 349 K C -0.366 176.019 176.600 -0.359 0.000 1.032 349 K CA -0.139 55.957 56.287 -0.319 0.000 1.048 349 K CB -0.053 32.178 32.500 -0.449 0.000 0.842 349 K HN 0.045 nan 8.250 nan 0.000 0.526 350 Y N 1.784 122.082 120.300 -0.003 0.000 2.352 350 Y HA 0.347 4.925 4.550 0.048 0.000 0.326 350 Y C 0.455 176.350 175.900 -0.009 0.000 1.166 350 Y CA -1.258 56.832 58.100 -0.017 0.000 1.182 350 Y CB 0.865 39.329 38.460 0.007 0.000 1.216 350 Y HN -0.172 nan 8.280 nan 0.000 0.474 351 L N 4.259 125.552 121.223 0.118 0.000 2.418 351 L HA 0.220 4.589 4.340 0.049 0.000 0.265 351 L C -1.412 175.466 176.870 0.013 0.000 1.143 351 L CA -1.597 53.269 54.840 0.043 0.000 0.809 351 L CB 0.635 42.692 42.059 -0.003 0.000 1.124 351 L HN 0.454 nan 8.230 nan 0.000 0.456 352 P HA -0.249 nan 4.420 nan 0.000 0.217 352 P C 1.600 178.801 177.300 -0.165 0.000 1.158 352 P CA 1.851 64.966 63.100 0.025 0.000 0.887 352 P CB 0.091 31.898 31.700 0.178 0.000 0.792 353 S N -1.524 113.829 115.700 -0.578 0.000 2.382 353 S HA -0.116 4.383 4.470 0.049 0.000 0.228 353 S C 1.947 176.501 174.600 -0.076 0.000 1.027 353 S CA 1.589 59.311 58.200 -0.796 0.000 0.991 353 S CB -1.655 60.890 63.200 -1.092 0.000 0.823 353 S HN -0.017 nan 8.310 nan 0.000 0.469 354 V N 1.945 121.767 119.914 -0.153 0.000 2.488 354 V HA 0.012 4.161 4.120 0.049 0.000 0.246 354 V C 2.448 178.430 176.094 -0.187 0.000 1.046 354 V CA 1.302 63.422 62.300 -0.300 0.000 1.053 354 V CB -0.743 30.832 31.823 -0.413 0.000 0.679 354 V HN 0.472 nan 8.190 nan 0.000 0.458 355 I N 0.794 121.312 120.570 -0.086 0.000 2.202 355 I HA -0.214 3.986 4.170 0.049 0.000 0.242 355 I C 2.779 178.904 176.117 0.013 0.000 1.091 355 I CA 1.443 62.710 61.300 -0.054 0.000 1.368 355 I CB -0.682 37.322 38.000 0.006 0.000 1.058 355 I HN 0.294 nan 8.210 nan 0.000 0.410 356 A N 1.054 123.921 122.820 0.078 0.000 1.917 356 A HA -0.274 4.075 4.320 0.049 0.000 0.219 356 A C 2.540 180.383 177.584 0.431 0.000 1.182 356 A CA 2.344 54.499 52.037 0.198 0.000 0.633 356 A CB -0.892 18.166 19.000 0.097 0.000 0.819 356 A HN 0.472 nan 8.150 nan 0.000 0.448 357 A N -0.427 122.631 122.820 0.398 0.000 1.873 357 A HA 0.198 4.547 4.320 0.049 0.000 0.215 357 A C 2.549 180.128 177.584 -0.008 0.000 1.186 357 A CA 2.139 54.264 52.037 0.146 0.000 0.616 357 A CB -1.122 17.652 19.000 -0.377 0.000 0.823 357 A HN 1.129 nan 8.150 nan 0.000 0.442 358 A N 0.048 122.807 122.820 -0.101 0.000 1.865 358 A HA 0.084 4.433 4.320 0.049 0.000 0.217 358 A C 2.551 180.187 177.584 0.088 0.000 1.191 358 A CA 2.478 54.472 52.037 -0.072 0.000 0.623 358 A CB -1.208 17.701 19.000 -0.152 0.000 0.826 358 A HN 1.138 nan 8.150 nan 0.000 0.444 359 A N -1.350 121.534 122.820 0.106 0.000 1.908 359 A HA -0.081 4.268 4.320 0.049 0.000 0.218 359 A C 2.066 179.814 177.584 0.273 0.000 1.181 359 A CA 1.785 53.900 52.037 0.130 0.000 0.627 359 A CB -0.754 18.302 19.000 0.093 0.000 0.818 359 A HN 0.689 nan 8.150 nan 0.000 0.445 360 F N 0.236 120.356 119.950 0.285 0.000 2.075 360 F HA -0.197 4.359 4.527 0.048 0.000 0.297 360 F C 2.230 178.246 175.800 0.361 0.000 1.113 360 F CA 2.329 60.572 58.000 0.404 0.000 1.218 360 F CB -0.816 38.535 39.000 0.585 0.000 0.984 360 F HN 0.513 nan 8.300 nan 0.000 0.472 361 H N -0.321 118.879 119.070 0.215 0.000 2.290 361 H HA -0.184 4.401 4.556 0.048 0.000 0.298 361 H C 2.141 177.501 175.328 0.054 0.000 1.087 361 H CA 2.413 58.516 56.048 0.092 0.000 1.291 361 H CB -0.713 29.112 29.762 0.105 0.000 1.369 361 H HN 0.283 nan 8.280 nan 0.000 0.492 362 L N 0.610 121.859 121.223 0.043 0.000 2.012 362 L HA -0.104 4.266 4.340 0.049 0.000 0.210 362 L C 2.511 179.414 176.870 0.054 0.000 1.073 362 L CA 2.113 56.988 54.840 0.058 0.000 0.748 362 L CB -1.575 40.570 42.059 0.143 0.000 0.891 362 L HN 0.476 nan 8.230 nan 0.000 0.431 363 A N -0.951 121.886 122.820 0.028 0.000 1.877 363 A HA -0.222 4.127 4.320 0.049 0.000 0.216 363 A C 2.277 179.831 177.584 -0.050 0.000 1.186 363 A CA 1.982 54.034 52.037 0.024 0.000 0.620 363 A CB -0.999 18.045 19.000 0.072 0.000 0.822 363 A HN 0.450 nan 8.150 nan 0.000 0.443 364 L N -1.912 119.200 121.223 -0.186 0.000 2.046 364 L HA -0.126 4.243 4.340 0.049 0.000 0.208 364 L C 2.341 179.131 176.870 -0.133 0.000 1.077 364 L CA 2.218 56.920 54.840 -0.230 0.000 0.747 364 L CB -0.738 41.061 42.059 -0.434 0.000 0.896 364 L HN 0.537 nan 8.230 nan 0.000 0.432 365 Y N -0.153 119.967 120.300 -0.301 0.000 2.200 365 Y HA -0.231 4.348 4.550 0.048 0.000 0.290 365 Y C 2.432 178.270 175.900 -0.104 0.000 1.137 365 Y CA 2.207 60.162 58.100 -0.241 0.000 1.163 365 Y CB -0.706 37.515 38.460 -0.398 0.000 0.988 365 Y HN 0.190 nan 8.280 nan 0.000 0.518 366 T N -0.448 114.080 114.554 -0.043 0.000 2.720 366 T HA -0.190 4.189 4.350 0.049 0.000 0.268 366 T C 1.965 176.612 174.700 -0.088 0.000 1.037 366 T CA 1.880 63.961 62.100 -0.032 0.000 1.144 366 T CB -0.698 68.272 68.868 0.170 0.000 0.864 366 T HN 0.215 nan 8.240 nan 0.000 0.444 367 V N 1.448 121.319 119.914 -0.072 0.000 2.374 367 V HA -0.039 4.110 4.120 0.049 0.000 0.241 367 V C 2.792 178.830 176.094 -0.093 0.000 1.034 367 V CA 1.896 64.159 62.300 -0.062 0.000 1.037 367 V CB -0.630 31.168 31.823 -0.041 0.000 0.682 367 V HN 0.684 nan 8.190 nan 0.000 0.463 368 T N -3.516 110.973 114.554 -0.109 0.000 2.990 368 T HA 0.345 4.724 4.350 0.049 0.000 0.250 368 T C 1.573 176.203 174.700 -0.117 0.000 1.041 368 T CA 0.967 63.012 62.100 -0.092 0.000 1.010 368 T CB 0.892 69.724 68.868 -0.060 0.000 1.003 368 T HN 0.932 nan 8.240 nan 0.000 0.499 369 G N 1.214 109.887 108.800 -0.211 0.000 2.179 369 G HA2 -0.264 3.725 3.960 0.049 0.000 0.260 369 G HA3 -0.264 3.725 3.960 0.049 0.000 0.260 369 G C -0.011 174.894 174.900 0.008 0.000 0.977 369 G CA 0.372 45.322 45.100 -0.250 0.000 0.641 369 G HN 0.678 nan 8.290 nan 0.000 0.533 370 Q N -0.219 119.598 119.800 0.028 0.000 2.222 370 Q HA 0.707 5.076 4.340 0.049 0.000 0.211 370 Q C 0.049 176.145 176.000 0.160 0.000 1.013 370 Q CA -0.039 55.817 55.803 0.089 0.000 0.993 370 Q CB 1.054 29.814 28.738 0.036 0.000 1.151 370 Q HN 0.220 nan 8.270 nan 0.000 0.544 371 S N -0.521 115.288 115.700 0.181 0.000 2.568 371 S HA 0.233 4.732 4.470 0.049 0.000 0.293 371 S C -1.504 173.306 174.600 0.350 0.000 1.089 371 S CA -0.751 57.648 58.200 0.333 0.000 0.945 371 S CB 0.797 64.189 63.200 0.320 0.000 1.077 371 S HN 0.596 nan 8.310 nan 0.000 0.485 372 W N 6.155 127.686 121.300 0.385 0.000 2.571 372 W HA -0.014 4.675 4.660 0.047 0.000 0.351 372 W C -2.661 173.937 176.519 0.131 0.000 1.106 372 W CA -0.321 57.162 57.345 0.230 0.000 1.158 372 W CB 0.023 29.543 29.460 0.101 0.000 1.161 372 W HN 0.343 nan 8.180 nan 0.000 0.578 373 P HA 0.038 nan 4.420 nan 0.000 0.286 373 P C 0.335 177.444 177.300 -0.318 0.000 1.261 373 P CA 0.028 63.008 63.100 -0.200 0.000 0.821 373 P CB 1.340 32.975 31.700 -0.109 0.000 1.013 374 E N 2.380 122.502 120.200 -0.131 0.000 2.187 374 E HA -0.267 4.112 4.350 0.049 0.000 0.199 374 E C 1.544 178.065 176.600 -0.132 0.000 1.004 374 E CA 2.528 58.872 56.400 -0.093 0.000 0.813 374 E CB -0.764 28.919 29.700 -0.027 0.000 0.736 374 E HN 0.409 nan 8.360 nan 0.000 0.468 375 S N -0.474 115.142 115.700 -0.139 0.000 2.428 375 S HA -0.051 4.448 4.470 0.049 0.000 0.230 375 S C 1.948 176.375 174.600 -0.289 0.000 1.014 375 S CA 0.942 59.091 58.200 -0.085 0.000 0.957 375 S CB -0.323 62.945 63.200 0.114 0.000 0.784 375 S HN 0.377 nan 8.310 nan 0.000 0.499 376 L N 0.874 121.736 121.223 -0.600 0.000 2.446 376 L HA 0.160 4.529 4.340 0.049 0.000 0.219 376 L C 2.311 178.913 176.870 -0.447 0.000 1.116 376 L CA 0.112 54.435 54.840 -0.862 0.000 0.844 376 L CB -0.182 40.893 42.059 -1.640 0.000 0.970 376 L HN 0.218 nan 8.230 nan 0.000 0.457 377 V N -0.703 119.051 119.914 -0.267 0.000 2.307 377 V HA -0.235 3.914 4.120 0.049 0.000 0.245 377 V C 2.498 178.578 176.094 -0.024 0.000 1.045 377 V CA 1.364 63.677 62.300 0.022 0.000 1.024 377 V CB -0.417 31.444 31.823 0.062 0.000 0.651 377 V HN 0.429 nan 8.190 nan 0.000 0.449 378 Q N 0.234 119.994 119.800 -0.065 0.000 2.077 378 Q HA -0.262 4.107 4.340 0.049 0.000 0.206 378 Q C 2.301 178.266 176.000 -0.057 0.000 0.989 378 Q CA 1.913 57.690 55.803 -0.043 0.000 0.853 378 Q CB -0.468 28.252 28.738 -0.029 0.000 0.907 378 Q HN 0.589 nan 8.270 nan 0.000 0.418 379 K N -0.086 120.242 120.400 -0.121 0.000 2.001 379 K HA -0.110 4.239 4.320 0.049 0.000 0.208 379 K C 2.037 178.563 176.600 -0.123 0.000 1.048 379 K CA 1.840 58.035 56.287 -0.152 0.000 0.932 379 K CB 0.064 32.400 32.500 -0.273 0.000 0.715 379 K HN 0.391 nan 8.250 nan 0.000 0.437 380 T N -4.229 110.248 114.554 -0.128 0.000 3.040 380 T HA 0.196 4.575 4.350 0.049 0.000 0.252 380 T C 1.438 175.943 174.700 -0.325 0.000 1.064 380 T CA 0.816 62.809 62.100 -0.177 0.000 1.110 380 T CB 0.474 69.216 68.868 -0.210 0.000 0.921 380 T HN 0.402 nan 8.240 nan 0.000 0.480 381 G N 0.802 109.530 108.800 -0.119 0.000 2.234 381 G HA2 -0.248 3.742 3.960 0.049 0.000 0.260 381 G HA3 -0.248 3.742 3.960 0.049 0.000 0.260 381 G C -0.163 174.791 174.900 0.091 0.000 0.987 381 G CA 0.242 45.322 45.100 -0.034 0.000 0.625 381 G HN 0.604 nan 8.290 nan 0.000 0.532 382 Y N 2.184 122.563 120.300 0.132 0.000 2.359 382 Y HA 0.548 5.127 4.550 0.048 0.000 0.330 382 Y C 1.280 177.247 175.900 0.111 0.000 1.143 382 Y CA -0.571 57.554 58.100 0.042 0.000 1.318 382 Y CB 0.797 39.196 38.460 -0.101 0.000 1.234 382 Y HN 0.352 nan 8.280 nan 0.000 0.522 383 T N -0.855 113.790 114.554 0.150 0.000 2.938 383 T HA 0.332 4.711 4.350 0.049 0.000 0.285 383 T C 0.881 175.481 174.700 -0.167 0.000 1.028 383 T CA -0.859 61.287 62.100 0.076 0.000 1.005 383 T CB 1.048 69.958 68.868 0.070 0.000 1.157 383 T HN 0.303 nan 8.240 nan 0.000 0.550 384 L N 0.380 121.504 121.223 -0.166 0.000 2.081 384 L HA -0.016 4.353 4.340 0.049 0.000 0.212 384 L C 2.633 179.373 176.870 -0.217 0.000 1.080 384 L CA 1.758 56.430 54.840 -0.279 0.000 0.754 384 L CB -1.580 40.344 42.059 -0.225 0.000 0.893 384 L HN 0.872 nan 8.230 nan 0.000 0.433 385 E N -0.932 119.191 120.200 -0.129 0.000 2.106 385 E HA -0.158 4.221 4.350 0.049 0.000 0.192 385 E C 2.154 178.686 176.600 -0.114 0.000 0.984 385 E CA 1.507 57.846 56.400 -0.101 0.000 0.806 385 E CB -0.018 29.649 29.700 -0.054 0.000 0.750 385 E HN 0.590 nan 8.360 nan 0.000 0.458 386 T N -2.291 112.189 114.554 -0.124 0.000 3.067 386 T HA 0.064 4.443 4.350 0.049 0.000 0.257 386 T C 1.681 176.231 174.700 -0.249 0.000 1.105 386 T CA 0.318 62.334 62.100 -0.140 0.000 1.104 386 T CB -0.076 68.746 68.868 -0.077 0.000 0.925 386 T HN 0.108 nan 8.240 nan 0.000 0.498 387 L N -0.064 120.968 121.223 -0.319 0.000 2.477 387 L HA 0.306 4.676 4.340 0.049 0.000 0.220 387 L C 2.776 179.456 176.870 -0.316 0.000 1.106 387 L CA 0.266 54.863 54.840 -0.405 0.000 0.851 387 L CB -0.379 41.351 42.059 -0.547 0.000 0.994 387 L HN 0.210 nan 8.230 nan 0.000 0.462 388 K N 1.252 121.507 120.400 -0.241 0.000 2.034 388 K HA -0.214 4.135 4.320 0.049 0.000 0.214 388 K C -0.504 176.007 176.600 -0.148 0.000 1.051 388 K CA 2.026 58.204 56.287 -0.183 0.000 0.931 388 K CB -0.803 31.615 32.500 -0.137 0.000 0.715 388 K HN 0.144 nan 8.250 nan 0.000 0.446 389 P HA -0.172 nan 4.420 nan 0.000 0.215 389 P C 1.615 178.838 177.300 -0.129 0.000 1.153 389 P CA 1.155 64.223 63.100 -0.053 0.000 0.853 389 P CB -0.114 31.607 31.700 0.036 0.000 0.788 390 C N -1.154 117.895 119.300 -0.418 0.000 2.446 390 C HA -0.039 4.450 4.460 0.049 0.000 0.277 390 C C 2.489 177.277 174.990 -0.336 0.000 1.275 390 C CA 0.380 58.884 59.018 -0.856 0.000 1.727 390 C CB -1.958 25.035 27.740 -1.245 0.000 2.010 390 C HN 0.082 nan 8.230 nan 0.000 0.486 391 L N 0.841 121.915 121.223 -0.248 0.000 2.127 391 L HA -0.054 4.315 4.340 0.049 0.000 0.211 391 L C 2.213 179.076 176.870 -0.012 0.000 1.089 391 L CA 1.805 56.577 54.840 -0.114 0.000 0.757 391 L CB -0.726 41.240 42.059 -0.155 0.000 0.899 391 L HN 0.393 nan 8.230 nan 0.000 0.434 392 L N -1.512 119.695 121.223 -0.028 0.000 2.131 392 L HA -0.118 4.251 4.340 0.049 0.000 0.206 392 L C 2.086 179.011 176.870 0.092 0.000 1.087 392 L CA 0.738 55.605 54.840 0.045 0.000 0.767 392 L CB -0.548 41.517 42.059 0.011 0.000 0.917 392 L HN 0.210 nan 8.230 nan 0.000 0.441 393 D N 0.043 120.475 120.400 0.053 0.000 2.123 393 D HA -0.148 4.522 4.640 0.049 0.000 0.200 393 D C 2.134 178.571 176.300 0.229 0.000 0.976 393 D CA 0.970 55.016 54.000 0.076 0.000 0.831 393 D CB 0.013 40.780 40.800 -0.055 0.000 0.974 393 D HN 0.099 nan 8.370 nan 0.000 0.469 394 L N 0.603 121.983 121.223 0.263 0.000 2.046 394 L HA -0.181 4.188 4.340 0.049 0.000 0.208 394 L C 2.277 179.282 176.870 0.225 0.000 1.077 394 L CA 1.679 56.663 54.840 0.241 0.000 0.747 394 L CB -0.612 41.504 42.059 0.095 0.000 0.896 394 L HN 0.083 nan 8.230 nan 0.000 0.432 395 H N -1.260 117.890 119.070 0.133 0.000 2.352 395 H HA -0.156 4.429 4.556 0.048 0.000 0.299 395 H C 2.182 177.601 175.328 0.152 0.000 1.097 395 H CA 1.938 58.082 56.048 0.160 0.000 1.311 395 H CB 0.128 29.952 29.762 0.103 0.000 1.377 395 H HN 0.365 nan 8.280 nan 0.000 0.504 396 Q N -0.348 119.479 119.800 0.046 0.000 1.993 396 Q HA -0.130 4.239 4.340 0.049 0.000 0.202 396 Q C 2.364 178.389 176.000 0.041 0.000 0.984 396 Q CA 2.094 57.888 55.803 -0.014 0.000 0.837 396 Q CB -0.649 28.115 28.738 0.043 0.000 0.902 396 Q HN 0.533 nan 8.270 nan 0.000 0.423 397 T N 1.304 115.936 114.554 0.131 0.000 2.624 397 T HA -0.219 4.160 4.350 0.049 0.000 0.268 397 T C 1.617 176.395 174.700 0.130 0.000 1.041 397 T CA 1.620 63.807 62.100 0.145 0.000 1.159 397 T CB -0.623 68.344 68.868 0.166 0.000 0.863 397 T HN 0.260 nan 8.240 nan 0.000 0.434 398 Y N 1.825 122.097 120.300 -0.046 0.000 2.069 398 Y HA -0.160 4.420 4.550 0.050 0.000 0.278 398 Y C 2.160 178.048 175.900 -0.020 0.000 1.175 398 Y CA 0.996 59.071 58.100 -0.041 0.000 1.134 398 Y CB -0.994 37.463 38.460 -0.005 0.000 0.965 398 Y HN 0.199 nan 8.280 nan 0.000 0.498 399 L N -0.579 120.621 121.223 -0.038 0.000 2.141 399 L HA -0.170 4.199 4.340 0.049 0.000 0.209 399 L C 2.383 179.234 176.870 -0.032 0.000 1.094 399 L CA 1.319 56.068 54.840 -0.151 0.000 0.763 399 L CB -0.341 41.568 42.059 -0.250 0.000 0.908 399 L HN 0.047 nan 8.230 nan 0.000 0.437 400 R N -0.706 119.810 120.500 0.027 0.000 2.300 400 R HA 0.138 4.507 4.340 0.049 0.000 0.199 400 R C 2.257 178.627 176.300 0.116 0.000 0.920 400 R CA 0.503 56.639 56.100 0.060 0.000 1.046 400 R CB -0.041 30.297 30.300 0.064 0.000 0.984 400 R HN 0.255 nan 8.270 nan 0.000 0.493 401 A N 2.653 125.557 122.820 0.140 0.000 1.873 401 A HA -0.114 4.235 4.320 0.049 0.000 0.218 401 A C -0.498 177.184 177.584 0.163 0.000 1.193 401 A CA 1.260 53.396 52.037 0.164 0.000 0.629 401 A CB -1.391 17.724 19.000 0.191 0.000 0.826 401 A HN 0.114 nan 8.150 nan 0.000 0.447 402 P HA -0.145 nan 4.420 nan 0.000 0.222 402 P C 0.989 178.349 177.300 0.100 0.000 1.142 402 P CA 1.477 64.643 63.100 0.110 0.000 0.788 402 P CB -0.013 31.735 31.700 0.079 0.000 0.767 403 Q N -3.164 116.698 119.800 0.102 0.000 2.392 403 Q HA 0.031 4.400 4.340 0.049 0.000 0.219 403 Q C 0.864 176.923 176.000 0.098 0.000 0.895 403 Q CA 0.096 55.947 55.803 0.079 0.000 0.929 403 Q CB -0.554 28.212 28.738 0.047 0.000 1.077 403 Q HN 0.369 nan 8.270 nan 0.000 0.532 404 H N 0.049 119.144 119.070 0.043 0.000 3.064 404 H HA -0.021 4.564 4.556 0.049 0.000 0.329 404 H C 0.943 176.296 175.328 0.042 0.000 1.020 404 H CA 0.830 56.903 56.048 0.042 0.000 1.402 404 H CB 1.012 30.802 29.762 0.046 0.000 1.379 404 H HN 0.290 nan 8.280 nan 0.000 0.594 405 A N 5.051 127.885 122.820 0.023 0.000 1.940 405 A HA -0.178 4.171 4.320 0.049 0.000 0.219 405 A C 1.061 178.773 177.584 0.213 0.000 1.176 405 A CA 1.079 53.169 52.037 0.088 0.000 0.631 405 A CB -0.041 18.957 19.000 -0.003 0.000 0.814 405 A HN 0.682 nan 8.150 nan 0.000 0.446 406 Q N -0.385 119.683 119.800 0.448 0.000 2.267 406 Q HA 0.436 4.806 4.340 0.049 0.000 0.255 406 Q C 0.278 176.367 176.000 0.148 0.000 0.923 406 Q CA 0.158 56.114 55.803 0.256 0.000 0.925 406 Q CB 1.291 30.148 28.738 0.198 0.000 1.195 406 Q HN 0.403 nan 8.270 nan 0.000 0.417 407 Q N 0.427 120.291 119.800 0.107 0.000 2.113 407 Q HA 0.188 4.557 4.340 0.049 0.000 0.225 407 Q C 0.735 176.789 176.000 0.090 0.000 0.786 407 Q CA 0.095 55.956 55.803 0.096 0.000 0.989 407 Q CB 0.862 29.660 28.738 0.100 0.000 1.174 407 Q HN 0.548 nan 8.270 nan 0.000 0.470 408 S N 1.092 116.842 115.700 0.083 0.000 2.382 408 S HA -0.058 4.441 4.470 0.049 0.000 0.228 408 S C 1.938 176.602 174.600 0.107 0.000 1.027 408 S CA 0.937 59.187 58.200 0.084 0.000 0.991 408 S CB -0.028 63.216 63.200 0.074 0.000 0.823 408 S HN 0.310 nan 8.310 nan 0.000 0.469 409 I N 1.109 121.747 120.570 0.113 0.000 2.252 409 I HA -0.169 4.030 4.170 0.049 0.000 0.245 409 I C 2.688 178.991 176.117 0.310 0.000 1.102 409 I CA 1.056 62.472 61.300 0.193 0.000 1.385 409 I CB -0.246 37.802 38.000 0.081 0.000 1.064 409 I HN 0.166 nan 8.210 nan 0.000 0.414 410 R N 0.664 121.321 120.500 0.262 0.000 2.094 410 R HA -0.187 4.182 4.340 0.049 0.000 0.239 410 R C 2.257 178.637 176.300 0.134 0.000 1.137 410 R CA 1.592 57.825 56.100 0.222 0.000 0.943 410 R CB -0.399 30.009 30.300 0.181 0.000 0.850 410 R HN 0.406 nan 8.270 nan 0.000 0.433 411 E N 0.825 121.097 120.200 0.119 0.000 2.058 411 E HA -0.250 4.129 4.350 0.049 0.000 0.194 411 E C 1.896 178.547 176.600 0.085 0.000 0.997 411 E CA 1.165 57.616 56.400 0.084 0.000 0.801 411 E CB -0.242 29.500 29.700 0.071 0.000 0.746 411 E HN 0.332 nan 8.360 nan 0.000 0.450 412 K N 0.293 120.760 120.400 0.112 0.000 2.103 412 K HA -0.168 4.181 4.320 0.049 0.000 0.207 412 K C 1.347 177.945 176.600 -0.004 0.000 1.048 412 K CA 1.204 57.529 56.287 0.064 0.000 0.930 412 K CB -0.149 32.393 32.500 0.070 0.000 0.716 412 K HN 0.073 nan 8.250 nan 0.000 0.444 413 Y N 0.796 121.055 120.300 -0.068 0.000 2.470 413 Y HA 0.154 4.735 4.550 0.052 0.000 0.284 413 Y C 1.137 176.990 175.900 -0.078 0.000 1.188 413 Y CA 0.121 58.149 58.100 -0.121 0.000 1.269 413 Y CB 0.501 38.759 38.460 -0.335 0.000 1.094 413 Y HN 0.015 nan 8.280 nan 0.000 0.518 414 K N -0.274 120.164 120.400 0.063 0.000 2.243 414 K HA -0.045 4.304 4.320 0.049 0.000 0.201 414 K C 0.739 177.361 176.600 0.036 0.000 1.051 414 K CA 0.060 56.367 56.287 0.033 0.000 0.970 414 K CB 0.072 32.587 32.500 0.025 0.000 0.755 414 K HN 0.171 nan 8.250 nan 0.000 0.465 415 N N 1.434 120.166 118.700 0.053 0.000 2.395 415 N HA -0.079 4.690 4.740 0.049 0.000 0.246 415 N C 0.907 176.399 175.510 -0.031 0.000 1.246 415 N CA 0.278 53.337 53.050 0.015 0.000 0.879 415 N CB 1.031 39.536 38.487 0.030 0.000 1.098 415 N HN 0.095 nan 8.380 nan 0.000 0.444 416 S N 3.134 118.777 115.700 -0.094 0.000 2.400 416 S HA -0.240 4.259 4.470 0.049 0.000 0.232 416 S C 1.724 176.132 174.600 -0.319 0.000 1.025 416 S CA 1.266 59.366 58.200 -0.166 0.000 0.993 416 S CB -0.172 62.939 63.200 -0.147 0.000 0.808 416 S HN 0.728 nan 8.310 nan 0.000 0.478 417 K N 1.317 121.505 120.400 -0.352 0.000 2.107 417 K HA -0.184 4.165 4.320 0.049 0.000 0.211 417 K C 0.544 176.703 176.600 -0.736 0.000 1.049 417 K CA 1.746 57.672 56.287 -0.602 0.000 0.927 417 K CB -0.404 31.628 32.500 -0.780 0.000 0.714 417 K HN 0.648 nan 8.250 nan 0.000 0.452 418 Y N -0.889 119.307 120.300 -0.173 0.000 2.720 418 Y HA 0.241 4.817 4.550 0.044 0.000 0.268 418 Y C -0.547 175.480 175.900 0.211 0.000 1.142 418 Y CA -0.403 57.726 58.100 0.049 0.000 1.193 418 Y CB -0.114 38.273 38.460 -0.122 0.000 1.176 418 Y HN 0.209 nan 8.280 nan 0.000 0.542 419 H N -1.632 117.468 119.070 0.050 0.000 2.958 419 H HA -0.177 4.408 4.556 0.049 0.000 0.274 419 H C 1.707 177.059 175.328 0.040 0.000 1.184 419 H CA 0.570 56.638 56.048 0.033 0.000 1.143 419 H CB -1.633 28.150 29.762 0.035 0.000 1.297 419 H HN 0.588 nan 8.280 nan 0.000 0.356 420 G N -0.283 108.588 108.800 0.118 0.000 2.283 420 G HA2 -0.315 3.674 3.960 0.049 0.000 0.280 420 G HA3 -0.315 3.674 3.960 0.049 0.000 0.280 420 G C 1.290 176.214 174.900 0.039 0.000 1.029 420 G CA 1.193 46.333 45.100 0.065 0.000 0.840 420 G HN 1.217 nan 8.290 nan 0.000 0.505 421 V N -1.657 118.293 119.914 0.060 0.000 2.594 421 V HA -0.108 4.041 4.120 0.049 0.000 0.253 421 V C 2.704 178.682 176.094 -0.193 0.000 1.069 421 V CA 2.579 64.870 62.300 -0.015 0.000 1.082 421 V CB -0.741 31.109 31.823 0.045 0.000 0.680 421 V HN 1.282 nan 8.190 nan 0.000 0.469 422 S N 0.180 115.636 115.700 -0.406 0.000 2.595 422 S HA 0.107 4.607 4.470 0.049 0.000 0.235 422 S C 1.612 176.129 174.600 -0.138 0.000 0.974 422 S CA 1.279 59.135 58.200 -0.573 0.000 0.942 422 S CB -0.704 62.122 63.200 -0.623 0.000 0.766 422 S HN 0.661 nan 8.310 nan 0.000 0.536 423 L N 0.145 121.331 121.223 -0.060 0.000 2.477 423 L HA 0.345 4.714 4.340 0.049 0.000 0.220 423 L C 0.839 177.728 176.870 0.031 0.000 1.106 423 L CA -0.064 54.777 54.840 0.002 0.000 0.851 423 L CB -0.373 41.689 42.059 0.005 0.000 0.994 423 L HN 0.273 nan 8.230 nan 0.000 0.462 424 L N 0.829 122.081 121.223 0.049 0.000 2.499 424 L HA -0.066 4.303 4.340 0.049 0.000 0.281 424 L C 0.049 176.973 176.870 0.090 0.000 1.234 424 L CA 0.316 55.204 54.840 0.080 0.000 0.839 424 L CB 0.039 42.167 42.059 0.116 0.000 1.104 424 L HN 0.217 nan 8.230 nan 0.000 0.500 425 N N 2.683 121.408 118.700 0.042 0.000 2.419 425 N HA 0.261 5.030 4.740 0.049 0.000 0.264 425 N C -2.363 173.100 175.510 -0.078 0.000 1.031 425 N CA -1.203 51.833 53.050 -0.022 0.000 0.951 425 N CB 0.678 39.150 38.487 -0.025 0.000 1.101 425 N HN 0.409 nan 8.380 nan 0.000 0.488 426 P HA 0.083 nan 4.420 nan 0.000 0.267 426 P C -2.562 174.657 177.300 -0.136 0.000 1.200 426 P CA -0.870 61.909 63.100 -0.536 0.000 0.772 426 P CB -0.102 30.893 31.700 -1.175 0.000 0.855 427 P HA 0.073 nan 4.420 nan 0.000 0.271 427 P C 0.817 178.229 177.300 0.187 0.000 1.216 427 P CA -0.081 63.093 63.100 0.123 0.000 0.776 427 P CB 0.786 32.622 31.700 0.226 0.000 0.881 428 E N 1.297 121.568 120.200 0.119 0.000 2.106 428 E HA -0.064 4.315 4.350 0.049 0.000 0.192 428 E C 0.395 177.113 176.600 0.197 0.000 0.984 428 E CA 0.720 57.194 56.400 0.122 0.000 0.806 428 E CB -0.398 29.341 29.700 0.064 0.000 0.750 428 E HN 0.563 nan 8.360 nan 0.000 0.458 429 T N -2.590 112.054 114.554 0.150 0.000 2.903 429 T HA 0.460 4.840 4.350 0.049 0.000 0.299 429 T C 0.466 175.159 174.700 -0.011 0.000 1.093 429 T CA -0.937 61.204 62.100 0.068 0.000 1.002 429 T CB 1.540 70.441 68.868 0.054 0.000 1.127 429 T HN 0.080 nan 8.240 nan 0.000 0.488 430 L N 0.498 121.594 121.223 -0.212 0.000 2.567 430 L HA 0.275 4.644 4.340 0.049 0.000 0.225 430 L C 0.398 177.086 176.870 -0.302 0.000 1.119 430 L CA -0.236 54.409 54.840 -0.326 0.000 0.871 430 L CB -0.827 40.993 42.059 -0.399 0.000 1.036 430 L HN 0.857 nan 8.230 nan 0.000 0.459 431 N N 1.101 119.725 118.700 -0.127 0.000 2.669 431 N HA -0.196 4.573 4.740 0.049 0.000 0.266 431 N C -0.406 175.038 175.510 -0.111 0.000 1.024 431 N CA 0.058 53.064 53.050 -0.074 0.000 0.766 431 N CB -1.076 37.414 38.487 0.005 0.000 0.898 431 N HN 0.268 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.154 121.223 -0.114 0.000 2.949 432 L HA 0.000 4.369 4.340 0.049 0.000 0.249 432 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 432 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502