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 3mae_1_A DATA FIRST_RESID 183 DATA SEQUENCE AAGDKEIPIN GVRKAIAKHM SVSKQEIPHA WMMVEVDATG LVRYRNAVKD DATA SEQUENCE SFKKEEGYSL TYFAFFIKAV AQALKEFPQL NSTWAGDKII EHANINISIA DATA SEQUENCE IAAGDLLYVP VIKNADEKSI KGIAREISEL AGKARNGKLS QADMEGGTFT DATA SEQUENCE VNSTGSFGSV QSMGIINHPQ AAILQVESIV KRPVIIDDMI AVRDMVNLCL DATA SEQUENCE SIDHRILDGL LAGKFLQAIK ANVEKISKEN TALY 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 183 A HA 0.000 nan 4.320 nan 0.000 0.244 183 A C 0.000 177.579 177.584 -0.008 0.000 1.274 183 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 183 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 184 A N 0.682 123.497 122.820 -0.008 0.000 1.824 184 A HA 0.434 4.754 4.320 -0.000 0.000 0.215 184 A C 1.846 179.426 177.584 -0.007 0.000 1.244 184 A CA 1.625 53.658 52.037 -0.007 0.000 0.604 184 A CB -0.785 18.211 19.000 -0.007 0.000 0.900 184 A HN 1.714 nan 8.150 nan 0.000 0.455 185 G N 0.025 108.820 108.800 -0.007 0.000 3.448 185 G HA2 0.358 4.317 3.960 -0.000 0.000 0.261 185 G HA3 0.358 4.317 3.960 -0.000 0.000 0.261 185 G C -0.684 174.212 174.900 -0.008 0.000 1.173 185 G CA -0.099 44.997 45.100 -0.007 0.000 0.835 185 G HN 0.345 nan 8.290 nan 0.000 0.534 186 D N 0.505 120.900 120.400 -0.009 0.000 2.362 186 D HA 0.268 4.908 4.640 -0.000 0.000 0.242 186 D C 0.278 176.572 176.300 -0.010 0.000 1.132 186 D CA 0.279 54.273 54.000 -0.010 0.000 0.907 186 D CB 1.464 42.258 40.800 -0.011 0.000 1.195 186 D HN 0.102 nan 8.370 nan 0.000 0.429 187 K N 1.005 121.398 120.400 -0.011 0.000 2.182 187 K HA 0.277 4.597 4.320 -0.000 0.000 0.262 187 K C -0.690 175.902 176.600 -0.012 0.000 0.957 187 K CA -0.523 55.757 56.287 -0.011 0.000 0.842 187 K CB 0.891 33.384 32.500 -0.012 0.000 1.099 187 K HN 0.272 nan 8.250 nan 0.000 0.438 188 E N 4.308 124.502 120.200 -0.011 0.000 2.158 188 E HA 0.298 4.648 4.350 -0.000 0.000 0.271 188 E C -0.838 175.755 176.600 -0.012 0.000 0.911 188 E CA -0.583 55.810 56.400 -0.012 0.000 0.767 188 E CB 1.644 31.338 29.700 -0.010 0.000 1.120 188 E HN 0.465 nan 8.360 nan 0.000 0.405 189 I N 5.077 125.639 120.570 -0.014 0.000 2.355 189 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 189 I C -1.865 174.243 176.117 -0.015 0.000 0.999 189 I CA -2.043 59.249 61.300 -0.015 0.000 1.163 189 I CB 1.076 39.065 38.000 -0.018 0.000 1.316 189 I HN 0.301 nan 8.210 nan 0.000 0.454 190 P HA 0.339 nan 4.420 nan 0.000 0.274 190 P C -0.724 176.568 177.300 -0.013 0.000 1.231 190 P CA -0.139 62.954 63.100 -0.011 0.000 0.790 190 P CB 1.172 32.867 31.700 -0.008 0.000 0.951 191 I N 2.104 122.666 120.570 -0.013 0.000 2.330 191 I HA 0.161 4.330 4.170 -0.000 0.000 0.286 191 I C 0.910 177.020 176.117 -0.011 0.000 1.025 191 I CA -0.863 60.428 61.300 -0.015 0.000 1.197 191 I CB 0.543 38.533 38.000 -0.017 0.000 1.358 191 I HN 0.385 nan 8.210 nan 0.000 0.467 192 N N 4.039 122.732 118.700 -0.011 0.000 2.317 192 N HA 0.162 4.902 4.740 -0.000 0.000 0.245 192 N C 1.391 176.897 175.510 -0.006 0.000 1.294 192 N CA -0.142 52.904 53.050 -0.007 0.000 0.924 192 N CB 0.438 38.922 38.487 -0.004 0.000 1.186 192 N HN 0.542 nan 8.380 nan 0.000 0.495 193 G N -0.944 107.855 108.800 -0.002 0.000 2.450 193 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 193 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 193 G C 1.116 176.015 174.900 -0.002 0.000 1.130 193 G CA 0.896 45.997 45.100 0.000 0.000 0.760 193 G HN 0.351 nan 8.290 nan 0.000 0.557 194 V N 0.450 120.361 119.914 -0.005 0.000 2.302 194 V HA -0.053 4.066 4.120 -0.000 0.000 0.243 194 V C 2.727 178.803 176.094 -0.030 0.000 1.036 194 V CA 1.939 64.231 62.300 -0.013 0.000 1.020 194 V CB -0.373 31.445 31.823 -0.008 0.000 0.657 194 V HN 0.337 nan 8.190 nan 0.000 0.453 195 R N 0.648 121.127 120.500 -0.035 0.000 2.120 195 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 195 R C 2.261 178.545 176.300 -0.027 0.000 1.123 195 R CA 1.674 57.748 56.100 -0.043 0.000 0.975 195 R CB -0.392 29.883 30.300 -0.042 0.000 0.866 195 R HN 0.438 nan 8.270 nan 0.000 0.446 196 K N -0.763 119.628 120.400 -0.016 0.000 2.155 196 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 196 K C 1.746 178.348 176.600 0.004 0.000 1.052 196 K CA 1.095 57.378 56.287 -0.007 0.000 0.948 196 K CB -0.041 32.456 32.500 -0.005 0.000 0.728 196 K HN 0.263 nan 8.250 nan 0.000 0.448 197 A N 1.484 124.307 122.820 0.004 0.000 1.898 197 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 197 A C 1.923 179.530 177.584 0.039 0.000 1.181 197 A CA 0.973 53.021 52.037 0.019 0.000 0.620 197 A CB -0.364 18.640 19.000 0.006 0.000 0.819 197 A HN 0.199 nan 8.150 nan 0.000 0.442 198 I N 0.312 120.891 120.570 0.014 0.000 2.163 198 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 198 I C 2.911 179.066 176.117 0.063 0.000 1.085 198 I CA 1.624 62.944 61.300 0.032 0.000 1.347 198 I CB -1.733 36.254 38.000 -0.022 0.000 1.044 198 I HN 0.357 nan 8.210 nan 0.000 0.408 199 A N 0.480 123.314 122.820 0.022 0.000 1.933 199 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 199 A C 2.472 180.065 177.584 0.014 0.000 1.175 199 A CA 1.669 53.711 52.037 0.008 0.000 0.628 199 A CB -0.539 18.454 19.000 -0.011 0.000 0.814 199 A HN 0.386 nan 8.150 nan 0.000 0.444 200 K N -1.322 119.097 120.400 0.031 0.000 2.097 200 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 200 K C 1.991 178.618 176.600 0.047 0.000 1.050 200 K CA 1.605 57.909 56.287 0.028 0.000 0.938 200 K CB -0.278 32.243 32.500 0.034 0.000 0.718 200 K HN 0.675 nan 8.250 nan 0.000 0.442 201 H N 0.259 119.326 119.070 -0.004 0.000 2.353 201 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 201 H C 1.923 177.254 175.328 0.004 0.000 1.090 201 H CA 1.950 58.005 56.048 0.012 0.000 1.327 201 H CB 0.118 29.897 29.762 0.029 0.000 1.383 201 H HN 0.086 nan 8.280 nan 0.000 0.508 202 M N -0.156 119.426 119.600 -0.029 0.000 2.117 202 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 202 M C 2.412 178.640 176.300 -0.119 0.000 1.065 202 M CA 1.357 56.607 55.300 -0.083 0.000 1.114 202 M CB -0.864 31.719 32.600 -0.029 0.000 1.361 202 M HN 0.265 nan 8.290 nan 0.000 0.408 203 S N 0.371 116.018 115.700 -0.090 0.000 2.356 203 S HA -0.087 4.383 4.470 -0.000 0.000 0.223 203 S C 2.178 176.706 174.600 -0.120 0.000 1.032 203 S CA 1.223 59.368 58.200 -0.092 0.000 1.005 203 S CB -0.460 62.703 63.200 -0.062 0.000 0.867 203 S HN 0.261 nan 8.310 nan 0.000 0.449 204 V N 1.459 121.287 119.914 -0.145 0.000 2.343 204 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 204 V C 2.647 178.566 176.094 -0.292 0.000 1.051 204 V CA 1.981 64.160 62.300 -0.202 0.000 1.036 204 V CB -0.820 30.886 31.823 -0.194 0.000 0.654 204 V HN 0.576 nan 8.190 nan 0.000 0.451 205 S N -0.653 114.868 115.700 -0.298 0.000 2.359 205 S HA -0.242 4.228 4.470 -0.000 0.000 0.224 205 S C 2.172 176.753 174.600 -0.032 0.000 1.035 205 S CA 1.553 59.640 58.200 -0.187 0.000 1.018 205 S CB -0.223 62.892 63.200 -0.140 0.000 0.876 205 S HN 0.396 nan 8.310 nan 0.000 0.448 206 K N 0.986 121.331 120.400 -0.092 0.000 2.148 206 K HA 0.037 4.356 4.320 -0.000 0.000 0.204 206 K C 2.346 178.905 176.600 -0.069 0.000 1.050 206 K CA 1.218 57.432 56.287 -0.121 0.000 0.942 206 K CB -0.537 31.848 32.500 -0.192 0.000 0.724 206 K HN 0.590 nan 8.250 nan 0.000 0.446 207 Q N -0.026 119.722 119.800 -0.085 0.000 2.062 207 Q HA -0.074 4.266 4.340 -0.000 0.000 0.196 207 Q C 1.768 177.731 176.000 -0.063 0.000 0.967 207 Q CA 0.889 56.649 55.803 -0.072 0.000 0.832 207 Q CB 0.146 28.837 28.738 -0.079 0.000 0.899 207 Q HN 0.158 nan 8.270 nan 0.000 0.442 208 E N 0.205 120.347 120.200 -0.097 0.000 2.158 208 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 208 E C 0.340 176.920 176.600 -0.034 0.000 0.982 208 E CA 0.634 56.987 56.400 -0.079 0.000 0.823 208 E CB 0.340 29.930 29.700 -0.184 0.000 0.766 208 E HN 0.322 nan 8.360 nan 0.000 0.468 209 I N 3.258 123.839 120.570 0.018 0.000 2.339 209 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 209 I C -2.357 173.823 176.117 0.105 0.000 0.994 209 I CA -2.352 58.962 61.300 0.023 0.000 1.191 209 I CB 1.718 39.725 38.000 0.013 0.000 1.343 209 I HN -0.265 nan 8.210 nan 0.000 0.458 210 P HA 0.189 nan 4.420 nan 0.000 0.277 210 P C -0.904 176.456 177.300 0.100 0.000 1.354 210 P CA -0.231 62.902 63.100 0.056 0.000 0.891 210 P CB 0.014 31.694 31.700 -0.033 0.000 1.058 211 H N 1.792 120.873 119.070 0.017 0.000 2.722 211 H HA 0.545 5.100 4.556 -0.000 0.000 0.328 211 H C 0.590 175.981 175.328 0.104 0.000 1.067 211 H CA 0.336 56.417 56.048 0.055 0.000 1.447 211 H CB 0.643 30.428 29.762 0.039 0.000 1.469 211 H HN 0.455 nan 8.280 nan 0.000 0.544 212 A N 2.892 125.844 122.820 0.220 0.000 2.387 212 A HA 0.627 4.947 4.320 -0.000 0.000 0.303 212 A C -1.589 176.169 177.584 0.290 0.000 1.145 212 A CA -0.723 51.466 52.037 0.253 0.000 0.801 212 A CB 1.216 20.390 19.000 0.289 0.000 1.342 212 A HN 0.726 nan 8.150 nan 0.000 0.440 213 W N 0.746 122.084 121.300 0.063 0.000 3.032 213 W HA 0.728 5.387 4.660 -0.000 0.000 0.335 213 W C -1.263 175.278 176.519 0.037 0.000 1.154 213 W CA -0.408 56.967 57.345 0.050 0.000 1.204 213 W CB 1.844 31.337 29.460 0.055 0.000 1.416 213 W HN 0.737 nan 8.180 nan 0.000 0.521 214 M N 6.816 125.940 119.600 -0.793 0.000 2.470 214 M HA 0.499 4.978 4.480 -0.000 0.000 0.285 214 M C -1.752 173.944 176.300 -1.006 0.000 1.213 214 M CA -0.853 54.005 55.300 -0.736 0.000 0.901 214 M CB 2.466 34.872 32.600 -0.323 0.000 1.718 214 M HN 0.578 nan 8.290 nan 0.000 0.469 215 M N 4.318 123.464 119.600 -0.756 0.000 2.378 215 M HA 0.672 5.152 4.480 -0.000 0.000 0.289 215 M C -1.940 174.203 176.300 -0.261 0.000 1.136 215 M CA -0.707 54.276 55.300 -0.529 0.000 0.917 215 M CB 1.994 34.250 32.600 -0.573 0.000 1.669 215 M HN 0.574 nan 8.290 nan 0.000 0.461 216 V N 1.104 120.918 119.914 -0.167 0.000 2.914 216 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 216 V C -0.924 175.133 176.094 -0.061 0.000 1.084 216 V CA -0.732 61.507 62.300 -0.102 0.000 0.963 216 V CB 1.980 33.747 31.823 -0.093 0.000 1.025 216 V HN 0.928 nan 8.190 nan 0.000 0.432 217 E N 1.852 122.027 120.200 -0.041 0.000 2.216 217 E HA 0.628 4.978 4.350 -0.000 0.000 0.279 217 E C -0.602 175.989 176.600 -0.014 0.000 0.997 217 E CA -0.646 55.742 56.400 -0.020 0.000 0.817 217 E CB 2.183 31.875 29.700 -0.014 0.000 1.096 217 E HN 0.955 nan 8.360 nan 0.000 0.393 218 V N 0.366 120.282 119.914 0.004 0.000 2.735 218 V HA 0.376 4.496 4.120 -0.000 0.000 0.310 218 V C -0.840 175.262 176.094 0.014 0.000 1.061 218 V CA -0.997 61.310 62.300 0.012 0.000 0.913 218 V CB 2.102 33.946 31.823 0.035 0.000 1.005 218 V HN 0.592 nan 8.190 nan 0.000 0.428 219 D N 4.158 124.556 120.400 -0.004 0.000 2.352 219 D HA 0.494 5.134 4.640 -0.000 0.000 0.245 219 D C 0.662 176.947 176.300 -0.024 0.000 1.224 219 D CA 0.526 54.517 54.000 -0.015 0.000 0.879 219 D CB 1.557 42.343 40.800 -0.022 0.000 1.057 219 D HN 0.948 nan 8.370 nan 0.000 0.491 220 A N 3.156 125.963 122.820 -0.022 0.000 2.460 220 A HA 0.094 4.414 4.320 -0.000 0.000 0.258 220 A C 1.819 179.353 177.584 -0.085 0.000 1.300 220 A CA -0.171 51.836 52.037 -0.051 0.000 0.913 220 A CB 0.063 19.070 19.000 0.011 0.000 1.031 220 A HN 0.514 nan 8.150 nan 0.000 0.512 221 T N -0.012 114.505 114.554 -0.061 0.000 2.708 221 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 221 T C 2.095 176.764 174.700 -0.052 0.000 1.037 221 T CA 1.880 63.950 62.100 -0.051 0.000 1.146 221 T CB -0.368 68.480 68.868 -0.034 0.000 0.865 221 T HN 0.568 nan 8.240 nan 0.000 0.435 222 G N 1.813 110.576 108.800 -0.063 0.000 2.440 222 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.218 222 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.218 222 G C 1.545 176.391 174.900 -0.090 0.000 1.154 222 G CA 1.042 46.104 45.100 -0.064 0.000 0.767 222 G HN 0.439 nan 8.290 nan 0.000 0.552 223 L N 1.028 122.152 121.223 -0.165 0.000 2.017 223 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 223 L C 2.809 179.566 176.870 -0.187 0.000 1.073 223 L CA 1.615 56.281 54.840 -0.290 0.000 0.745 223 L CB -1.012 40.809 42.059 -0.397 0.000 0.894 223 L HN 0.083 nan 8.230 nan 0.000 0.432 224 V N 0.377 120.240 119.914 -0.085 0.000 2.287 224 V HA -0.291 3.828 4.120 -0.000 0.000 0.248 224 V C 2.865 178.996 176.094 0.062 0.000 1.053 224 V CA 2.234 64.566 62.300 0.054 0.000 1.027 224 V CB -0.637 31.165 31.823 -0.036 0.000 0.646 224 V HN 0.487 nan 8.190 nan 0.000 0.447 225 R N -1.494 119.018 120.500 0.019 0.000 2.081 225 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 225 R C 2.326 178.647 176.300 0.036 0.000 1.131 225 R CA 2.084 58.201 56.100 0.028 0.000 0.960 225 R CB -0.492 29.823 30.300 0.027 0.000 0.856 225 R HN 0.619 nan 8.270 nan 0.000 0.436 226 Y N 1.453 121.693 120.300 -0.099 0.000 2.163 226 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 226 Y C 2.580 178.419 175.900 -0.101 0.000 1.136 226 Y CA 1.436 59.478 58.100 -0.097 0.000 1.147 226 Y CB -0.108 38.273 38.460 -0.132 0.000 0.987 226 Y HN -0.140 nan 8.280 nan 0.000 0.509 227 R N 0.691 121.092 120.500 -0.165 0.000 2.083 227 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 227 R C 1.617 177.819 176.300 -0.164 0.000 1.137 227 R CA 1.955 57.932 56.100 -0.204 0.000 0.951 227 R CB -0.643 29.513 30.300 -0.239 0.000 0.851 227 R HN 0.419 nan 8.270 nan 0.000 0.434 228 N N 0.595 119.241 118.700 -0.090 0.000 2.244 228 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 228 N C 1.545 177.011 175.510 -0.073 0.000 1.016 228 N CA 1.318 54.331 53.050 -0.062 0.000 0.866 228 N CB -0.295 38.193 38.487 0.002 0.000 0.980 228 N HN 0.297 nan 8.380 nan 0.000 0.430 229 A N -0.088 122.673 122.820 -0.098 0.000 2.066 229 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 229 A C 2.128 179.638 177.584 -0.124 0.000 1.157 229 A CA 0.954 52.933 52.037 -0.097 0.000 0.670 229 A CB -0.102 18.844 19.000 -0.091 0.000 0.804 229 A HN 0.156 nan 8.150 nan 0.000 0.453 230 V N -0.209 119.592 119.914 -0.188 0.000 3.556 230 V HA -0.010 4.110 4.120 -0.000 0.000 0.287 230 V C 2.036 178.099 176.094 -0.052 0.000 1.422 230 V CA 1.046 63.252 62.300 -0.157 0.000 1.038 230 V CB -0.057 31.563 31.823 -0.337 0.000 0.850 230 V HN 0.790 nan 8.190 nan 0.000 0.437 231 K N -0.440 119.917 120.400 -0.073 0.000 2.057 231 K HA -0.170 4.149 4.320 -0.000 0.000 0.207 231 K C 1.437 178.067 176.600 0.051 0.000 1.049 231 K CA 2.120 58.386 56.287 -0.034 0.000 0.931 231 K CB -0.344 32.105 32.500 -0.086 0.000 0.714 231 K HN 0.333 nan 8.250 nan 0.000 0.440 232 D N 1.313 121.727 120.400 0.024 0.000 2.123 232 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 232 D C 2.244 178.566 176.300 0.037 0.000 0.976 232 D CA 1.816 55.832 54.000 0.027 0.000 0.831 232 D CB -0.098 40.706 40.800 0.007 0.000 0.974 232 D HN 0.446 nan 8.370 nan 0.000 0.469 233 S N -0.144 115.580 115.700 0.041 0.000 2.453 233 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 233 S C 1.972 176.599 174.600 0.045 0.000 1.005 233 S CA 0.158 58.378 58.200 0.032 0.000 0.949 233 S CB -0.565 62.653 63.200 0.029 0.000 0.774 233 S HN 0.190 nan 8.310 nan 0.000 0.510 234 F N 2.416 122.332 119.950 -0.057 0.000 2.084 234 F HA 0.107 4.634 4.527 -0.000 0.000 0.296 234 F C 2.492 178.207 175.800 -0.142 0.000 1.111 234 F CA 1.783 59.732 58.000 -0.085 0.000 1.224 234 F CB -0.332 38.613 39.000 -0.091 0.000 0.991 234 F HN 0.121 nan 8.300 nan 0.000 0.471 235 K N 0.061 120.531 120.400 0.117 0.000 2.097 235 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 235 K C 2.101 178.643 176.600 -0.095 0.000 1.049 235 K CA 1.419 57.708 56.287 0.003 0.000 0.933 235 K CB -0.052 32.486 32.500 0.063 0.000 0.717 235 K HN 0.093 nan 8.250 nan 0.000 0.442 236 K N 0.899 121.258 120.400 -0.068 0.000 2.026 236 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 236 K C 1.921 178.448 176.600 -0.122 0.000 1.048 236 K CA 1.619 57.862 56.287 -0.073 0.000 0.929 236 K CB -0.042 32.432 32.500 -0.043 0.000 0.713 236 K HN 0.213 nan 8.250 nan 0.000 0.439 237 E N -0.135 119.962 120.200 -0.173 0.000 2.076 237 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 237 E C 1.339 177.764 176.600 -0.291 0.000 0.979 237 E CA 0.881 57.161 56.400 -0.201 0.000 0.807 237 E CB 0.291 29.881 29.700 -0.183 0.000 0.761 237 E HN 0.205 nan 8.360 nan 0.000 0.454 238 E N -1.215 118.677 120.200 -0.514 0.000 2.216 238 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 238 E C 1.485 177.788 176.600 -0.494 0.000 0.973 238 E CA 0.916 56.900 56.400 -0.694 0.000 0.851 238 E CB 0.820 29.619 29.700 -1.501 0.000 0.804 238 E HN 0.423 nan 8.360 nan 0.000 0.477 239 G N 0.914 109.497 108.800 -0.363 0.000 2.232 239 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 239 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 239 G C 0.098 175.000 174.900 0.003 0.000 0.996 239 G CA 0.391 45.421 45.100 -0.116 0.000 0.626 239 G HN 0.301 nan 8.290 nan 0.000 0.509 240 Y N 1.133 121.457 120.300 0.039 0.000 2.562 240 Y HA 0.816 5.366 4.550 -0.000 0.000 0.343 240 Y C 0.361 176.401 175.900 0.233 0.000 1.025 240 Y CA -1.071 57.095 58.100 0.110 0.000 1.082 240 Y CB 1.076 39.601 38.460 0.109 0.000 1.264 240 Y HN 0.517 nan 8.280 nan 0.000 0.478 241 S N 2.216 118.123 115.700 0.345 0.000 2.601 241 S HA 0.511 4.981 4.470 -0.000 0.000 0.271 241 S C -0.850 173.881 174.600 0.220 0.000 1.305 241 S CA -0.754 57.598 58.200 0.253 0.000 1.022 241 S CB 1.423 64.700 63.200 0.128 0.000 0.940 241 S HN 0.813 nan 8.310 nan 0.000 0.525 242 L N 2.903 124.083 121.223 -0.071 0.000 2.272 242 L HA 0.574 4.913 4.340 -0.000 0.000 0.289 242 L C 0.321 177.101 176.870 -0.149 0.000 1.032 242 L CA 0.191 54.820 54.840 -0.352 0.000 0.810 242 L CB 1.186 42.670 42.059 -0.958 0.000 1.205 242 L HN 1.088 nan 8.230 nan 0.000 0.422 243 T N 0.730 115.262 114.554 -0.037 0.000 2.937 243 T HA 0.340 4.690 4.350 -0.000 0.000 0.283 243 T C 1.041 175.835 174.700 0.157 0.000 1.012 243 T CA -0.254 61.842 62.100 -0.007 0.000 0.997 243 T CB 0.543 69.481 68.868 0.115 0.000 1.136 243 T HN 0.426 nan 8.240 nan 0.000 0.551 244 Y N -0.624 119.852 120.300 0.295 0.000 2.224 244 Y HA 0.049 4.599 4.550 -0.000 0.000 0.289 244 Y C 2.102 178.364 175.900 0.603 0.000 1.146 244 Y CA 0.692 59.020 58.100 0.380 0.000 1.182 244 Y CB -0.816 37.847 38.460 0.339 0.000 0.983 244 Y HN 0.782 nan 8.280 nan 0.000 0.524 245 F N 0.215 120.452 119.950 0.479 0.000 2.161 245 F HA -0.286 4.241 4.527 -0.000 0.000 0.300 245 F C 2.392 178.379 175.800 0.311 0.000 1.089 245 F CA 0.867 59.102 58.000 0.391 0.000 1.282 245 F CB -0.120 39.002 39.000 0.203 0.000 1.010 245 F HN 0.060 nan 8.300 nan 0.000 0.485 246 A N 0.037 122.965 122.820 0.180 0.000 1.940 246 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 246 A C 1.889 179.380 177.584 -0.155 0.000 1.176 246 A CA 1.692 53.672 52.037 -0.095 0.000 0.631 246 A CB -1.379 17.509 19.000 -0.187 0.000 0.814 246 A HN 0.467 nan 8.150 nan 0.000 0.446 247 F N -1.734 118.190 119.950 -0.042 0.000 2.206 247 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 247 F C 1.990 177.678 175.800 -0.186 0.000 1.090 247 F CA 1.090 59.006 58.000 -0.140 0.000 1.323 247 F CB -0.456 38.422 39.000 -0.203 0.000 1.028 247 F HN 0.213 nan 8.300 nan 0.000 0.492 248 F N -0.357 119.684 119.950 0.153 0.000 2.206 248 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 248 F C 2.268 178.026 175.800 -0.069 0.000 1.090 248 F CA 0.436 58.471 58.000 0.058 0.000 1.323 248 F CB -0.393 38.691 39.000 0.140 0.000 1.028 248 F HN -0.142 nan 8.300 nan 0.000 0.492 249 I N 0.388 120.930 120.570 -0.045 0.000 2.163 249 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 249 I C 2.381 178.454 176.117 -0.072 0.000 1.085 249 I CA 1.498 62.713 61.300 -0.141 0.000 1.347 249 I CB -1.248 36.578 38.000 -0.289 0.000 1.044 249 I HN 0.068 nan 8.210 nan 0.000 0.408 250 K N 1.548 121.897 120.400 -0.086 0.000 2.026 250 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 250 K C 2.139 178.707 176.600 -0.053 0.000 1.048 250 K CA 1.808 58.047 56.287 -0.081 0.000 0.929 250 K CB -0.551 31.878 32.500 -0.119 0.000 0.713 250 K HN 0.250 nan 8.250 nan 0.000 0.439 251 A N -0.019 122.777 122.820 -0.040 0.000 1.908 251 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 251 A C 2.353 179.903 177.584 -0.056 0.000 1.181 251 A CA 1.965 53.976 52.037 -0.043 0.000 0.627 251 A CB -0.822 18.152 19.000 -0.043 0.000 0.818 251 A HN 0.130 nan 8.150 nan 0.000 0.445 252 V N -0.226 119.664 119.914 -0.040 0.000 2.295 252 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 252 V C 3.069 179.118 176.094 -0.075 0.000 1.049 252 V CA 1.930 64.175 62.300 -0.091 0.000 1.024 252 V CB -1.253 30.553 31.823 -0.028 0.000 0.648 252 V HN 0.622 nan 8.190 nan 0.000 0.447 253 A N -0.842 121.948 122.820 -0.049 0.000 1.908 253 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 253 A C 2.183 179.761 177.584 -0.010 0.000 1.181 253 A CA 1.650 53.669 52.037 -0.031 0.000 0.627 253 A CB -0.448 18.535 19.000 -0.028 0.000 0.818 253 A HN 0.528 nan 8.150 nan 0.000 0.445 254 Q N -0.567 119.223 119.800 -0.016 0.000 2.079 254 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 254 Q C 2.415 178.433 176.000 0.031 0.000 0.974 254 Q CA 1.619 57.419 55.803 -0.004 0.000 0.840 254 Q CB -0.806 27.920 28.738 -0.020 0.000 0.898 254 Q HN 0.658 nan 8.270 nan 0.000 0.430 255 A N 0.657 123.501 122.820 0.041 0.000 1.972 255 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 255 A C 2.207 180.005 177.584 0.356 0.000 1.169 255 A CA 0.882 53.012 52.037 0.156 0.000 0.635 255 A CB -0.634 18.335 19.000 -0.051 0.000 0.810 255 A HN 0.316 nan 8.150 nan 0.000 0.446 256 L N -0.642 120.731 121.223 0.251 0.000 2.201 256 L HA -0.164 4.175 4.340 -0.000 0.000 0.212 256 L C 2.441 179.371 176.870 0.100 0.000 1.105 256 L CA 1.079 56.029 54.840 0.184 0.000 0.775 256 L CB -0.316 41.753 42.059 0.016 0.000 0.913 256 L HN 0.354 nan 8.230 nan 0.000 0.440 257 K N 0.146 120.581 120.400 0.059 0.000 2.097 257 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 257 K C 1.810 178.383 176.600 -0.045 0.000 1.049 257 K CA 1.407 57.697 56.287 0.006 0.000 0.933 257 K CB -0.072 32.424 32.500 -0.008 0.000 0.717 257 K HN 0.445 nan 8.250 nan 0.000 0.442 258 E N -0.695 119.461 120.200 -0.072 0.000 2.299 258 E HA -0.034 4.315 4.350 -0.000 0.000 0.193 258 E C -0.212 176.030 176.600 -0.598 0.000 0.998 258 E CA 0.475 56.667 56.400 -0.347 0.000 0.851 258 E CB 0.236 29.669 29.700 -0.445 0.000 0.795 258 E HN 0.125 nan 8.360 nan 0.000 0.492 259 F N 0.556 120.536 119.950 0.050 0.000 2.531 259 F HA 0.234 4.761 4.527 -0.000 0.000 0.333 259 F C -1.861 173.904 175.800 -0.058 0.000 1.292 259 F CA -2.101 55.906 58.000 0.013 0.000 1.184 259 F CB 1.459 40.501 39.000 0.070 0.000 1.426 259 F HN -0.097 nan 8.300 nan 0.000 0.559 260 P HA -0.156 nan 4.420 nan 0.000 0.226 260 P C 0.850 178.154 177.300 0.007 0.000 1.153 260 P CA 1.163 64.274 63.100 0.019 0.000 0.777 260 P CB 0.355 32.051 31.700 -0.006 0.000 0.794 261 Q N -0.673 119.141 119.800 0.024 0.000 2.226 261 Q HA -0.041 4.298 4.340 -0.000 0.000 0.204 261 Q C 2.065 178.047 176.000 -0.031 0.000 0.975 261 Q CA 0.939 56.746 55.803 0.006 0.000 0.866 261 Q CB -0.602 28.157 28.738 0.036 0.000 0.915 261 Q HN 0.216 nan 8.270 nan 0.000 0.440 262 L N 0.146 121.311 121.223 -0.097 0.000 2.341 262 L HA 0.008 4.348 4.340 -0.000 0.000 0.214 262 L C 0.887 177.766 176.870 0.014 0.000 1.115 262 L CA 0.898 55.634 54.840 -0.174 0.000 0.820 262 L CB -0.620 41.041 42.059 -0.664 0.000 0.944 262 L HN 0.373 nan 8.230 nan 0.000 0.452 263 N N 0.953 119.671 118.700 0.028 0.000 3.250 263 N HA 0.033 4.773 4.740 -0.000 0.000 0.307 263 N C -0.287 175.315 175.510 0.153 0.000 1.355 263 N CA -0.044 53.090 53.050 0.141 0.000 1.192 263 N CB 0.329 38.877 38.487 0.102 0.000 1.478 263 N HN 0.239 nan 8.380 nan 0.000 0.543 264 S N -0.857 114.921 115.700 0.129 0.000 2.720 264 S HA 0.583 5.053 4.470 -0.000 0.000 0.287 264 S C -0.652 174.002 174.600 0.091 0.000 1.168 264 S CA -0.578 57.609 58.200 -0.022 0.000 0.832 264 S CB 2.432 65.601 63.200 -0.051 0.000 1.166 264 S HN -0.014 nan 8.310 nan 0.000 0.493 265 T N 1.600 116.167 114.554 0.022 0.000 2.952 265 T HA 0.373 4.722 4.350 -0.000 0.000 0.305 265 T C -1.559 173.211 174.700 0.117 0.000 1.064 265 T CA -0.381 61.790 62.100 0.119 0.000 1.008 265 T CB 1.086 70.067 68.868 0.190 0.000 1.078 265 T HN 0.649 nan 8.240 nan 0.000 0.459 266 W N 3.665 124.959 121.300 -0.011 0.000 2.304 266 W HA 0.512 5.171 4.660 -0.000 0.000 0.313 266 W C -0.434 176.091 176.519 0.011 0.000 1.323 266 W CA -0.590 56.756 57.345 0.003 0.000 1.223 266 W CB 0.324 29.799 29.460 0.025 0.000 1.237 266 W HN 0.711 nan 8.180 nan 0.000 0.535 267 A N 6.083 128.577 122.820 -0.543 0.000 3.308 267 A HA 0.493 4.813 4.320 -0.000 0.000 0.275 267 A C 0.674 177.947 177.584 -0.518 0.000 0.950 267 A CA 0.343 52.158 52.037 -0.370 0.000 0.987 267 A CB -0.194 18.686 19.000 -0.199 0.000 1.146 267 A HN 1.320 nan 8.150 nan 0.000 0.488 268 G N 1.630 109.995 108.800 -0.726 0.000 5.206 268 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.328 268 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.328 268 G C 0.881 175.503 174.900 -0.463 0.000 1.382 268 G CA 1.195 46.070 45.100 -0.374 0.000 0.994 268 G HN 1.067 nan 8.290 nan 0.000 0.800 269 D N 1.609 121.800 120.400 -0.349 0.000 2.398 269 D HA 0.182 4.821 4.640 -0.000 0.000 0.210 269 D C 0.786 176.906 176.300 -0.300 0.000 1.094 269 D CA 1.007 54.851 54.000 -0.260 0.000 0.839 269 D CB 0.107 40.829 40.800 -0.130 0.000 0.963 269 D HN 0.828 nan 8.370 nan 0.000 0.506 270 K N 0.213 120.372 120.400 -0.403 0.000 2.477 270 K HA 0.605 4.925 4.320 -0.000 0.000 0.255 270 K C -0.872 175.490 176.600 -0.396 0.000 0.952 270 K CA -0.925 55.173 56.287 -0.317 0.000 0.826 270 K CB 2.191 34.572 32.500 -0.198 0.000 1.331 270 K HN -0.166 nan 8.250 nan 0.000 0.437 271 I N 2.696 123.117 120.570 -0.249 0.000 2.336 271 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 271 I C -0.373 175.656 176.117 -0.147 0.000 0.991 271 I CA -0.957 60.245 61.300 -0.162 0.000 1.227 271 I CB 1.232 39.204 38.000 -0.047 0.000 1.366 271 I HN 0.441 nan 8.210 nan 0.000 0.466 272 I N 6.431 126.899 120.570 -0.169 0.000 2.307 272 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 272 I C 0.058 175.924 176.117 -0.419 0.000 1.021 272 I CA -0.384 60.775 61.300 -0.235 0.000 1.224 272 I CB 0.653 38.541 38.000 -0.186 0.000 1.376 272 I HN 0.543 nan 8.210 nan 0.000 0.470 273 E N 5.774 125.792 120.200 -0.302 0.000 2.229 273 E HA 0.236 4.586 4.350 -0.000 0.000 0.283 273 E C -0.728 175.698 176.600 -0.290 0.000 1.030 273 E CA -0.578 55.648 56.400 -0.289 0.000 0.836 273 E CB 0.873 30.500 29.700 -0.122 0.000 1.068 273 E HN 0.427 nan 8.360 nan 0.000 0.401 274 H N 1.371 120.449 119.070 0.013 0.000 2.502 274 H HA 0.177 4.733 4.556 -0.000 0.000 0.327 274 H C 0.549 175.884 175.328 0.012 0.000 1.099 274 H CA -0.343 55.714 56.048 0.014 0.000 1.323 274 H CB 1.769 31.546 29.762 0.025 0.000 1.450 274 H HN 0.680 nan 8.280 nan 0.000 0.502 275 A N 3.707 126.603 122.820 0.127 0.000 2.066 275 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 275 A C 0.660 178.282 177.584 0.064 0.000 1.157 275 A CA 0.477 52.555 52.037 0.068 0.000 0.670 275 A CB -0.362 18.666 19.000 0.046 0.000 0.804 275 A HN 0.677 nan 8.150 nan 0.000 0.453 276 N N -0.621 118.127 118.700 0.080 0.000 2.438 276 N HA 0.495 5.235 4.740 -0.000 0.000 0.282 276 N C -0.831 174.718 175.510 0.065 0.000 1.037 276 N CA -0.204 52.878 53.050 0.053 0.000 0.942 276 N CB 1.504 40.009 38.487 0.031 0.000 1.136 276 N HN 0.180 nan 8.380 nan 0.000 0.481 277 I N 2.338 122.938 120.570 0.049 0.000 2.241 277 I HA 0.154 4.324 4.170 -0.000 0.000 0.294 277 I C -0.463 175.684 176.117 0.051 0.000 1.145 277 I CA -0.419 60.914 61.300 0.055 0.000 1.261 277 I CB -0.264 37.757 38.000 0.035 0.000 1.475 277 I HN 0.358 nan 8.210 nan 0.000 0.533 278 N N 7.720 126.457 118.700 0.061 0.000 2.501 278 N HA 0.424 5.164 4.740 -0.000 0.000 0.245 278 N C -0.430 175.136 175.510 0.094 0.000 0.974 278 N CA -0.327 52.755 53.050 0.053 0.000 0.941 278 N CB 1.880 40.380 38.487 0.022 0.000 1.122 278 N HN 0.426 nan 8.380 nan 0.000 0.507 279 I N 1.487 122.117 120.570 0.101 0.000 2.301 279 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 279 I C 0.363 176.557 176.117 0.129 0.000 1.046 279 I CA -0.207 61.187 61.300 0.155 0.000 1.282 279 I CB 0.395 38.483 38.000 0.145 0.000 1.409 279 I HN 0.205 nan 8.210 nan 0.000 0.484 280 S N 7.932 123.716 115.700 0.140 0.000 2.531 280 S HA 0.416 4.886 4.470 -0.000 0.000 0.279 280 S C -0.046 174.652 174.600 0.164 0.000 1.305 280 S CA -0.414 57.860 58.200 0.123 0.000 1.058 280 S CB 0.253 63.512 63.200 0.098 0.000 0.899 280 S HN 0.516 nan 8.310 nan 0.000 0.493 281 I N -0.562 120.114 120.570 0.177 0.000 2.646 281 I HA 0.860 5.029 4.170 -0.000 0.000 0.299 281 I C -0.260 175.990 176.117 0.221 0.000 1.036 281 I CA -1.537 59.918 61.300 0.258 0.000 1.074 281 I CB 1.861 40.069 38.000 0.348 0.000 1.258 281 I HN 0.515 nan 8.210 nan 0.000 0.430 282 A N 6.749 129.700 122.820 0.219 0.000 2.302 282 A HA 0.691 5.011 4.320 -0.000 0.000 0.295 282 A C -0.265 177.420 177.584 0.169 0.000 1.235 282 A CA -0.344 51.799 52.037 0.178 0.000 0.876 282 A CB -0.227 18.873 19.000 0.166 0.000 1.133 282 A HN 0.705 nan 8.150 nan 0.000 0.533 283 I N 3.206 123.887 120.570 0.186 0.000 2.621 283 I HA 0.300 4.470 4.170 -0.000 0.000 0.276 283 I C 0.646 176.899 176.117 0.227 0.000 1.118 283 I CA -0.191 61.214 61.300 0.175 0.000 1.159 283 I CB 1.202 39.291 38.000 0.149 0.000 1.357 283 I HN 0.653 nan 8.210 nan 0.000 0.513 284 A N 4.543 127.488 122.820 0.208 0.000 2.396 284 A HA 0.723 5.042 4.320 -0.000 0.000 0.279 284 A C 0.375 178.075 177.584 0.194 0.000 1.165 284 A CA -0.177 51.973 52.037 0.188 0.000 0.824 284 A CB 0.174 19.238 19.000 0.107 0.000 1.100 284 A HN 0.721 nan 8.150 nan 0.000 0.516 285 A N 3.253 126.226 122.820 0.254 0.000 2.285 285 A HA 0.721 5.041 4.320 -0.000 0.000 0.310 285 A C 1.078 178.760 177.584 0.164 0.000 1.266 285 A CA 0.398 52.547 52.037 0.187 0.000 0.832 285 A CB -0.040 19.055 19.000 0.158 0.000 1.163 285 A HN 2.769 nan 8.150 nan 0.000 0.499 286 G N 2.506 111.366 108.800 0.100 0.000 2.557 286 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.292 286 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.292 286 G C 0.704 175.626 174.900 0.038 0.000 1.162 286 G CA 0.720 45.861 45.100 0.068 0.000 0.964 286 G HN 0.587 nan 8.290 nan 0.000 0.541 287 D N 0.823 121.240 120.400 0.029 0.000 2.091 287 D HA 0.111 4.751 4.640 -0.000 0.000 0.199 287 D C 1.721 177.990 176.300 -0.052 0.000 0.980 287 D CA 1.944 55.938 54.000 -0.011 0.000 0.831 287 D CB -0.183 40.612 40.800 -0.008 0.000 0.987 287 D HN 0.637 nan 8.370 nan 0.000 0.460 288 L N -1.709 119.462 121.223 -0.086 0.000 2.391 288 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 288 L C -0.590 176.148 176.870 -0.220 0.000 1.035 288 L CA -1.188 53.545 54.840 -0.177 0.000 0.877 288 L CB 0.295 42.207 42.059 -0.245 0.000 1.504 288 L HN -0.206 nan 8.230 nan 0.000 0.503 289 L N 0.286 121.344 121.223 -0.276 0.000 2.287 289 L HA 0.529 4.868 4.340 -0.000 0.000 0.287 289 L C -1.462 175.237 176.870 -0.285 0.000 1.022 289 L CA 0.095 54.828 54.840 -0.178 0.000 0.814 289 L CB 0.733 42.737 42.059 -0.092 0.000 1.217 289 L HN 0.464 nan 8.230 nan 0.000 0.420 290 Y N 4.012 124.335 120.300 0.038 0.000 2.341 290 Y HA 0.545 5.095 4.550 -0.000 0.000 0.337 290 Y C -0.051 175.880 175.900 0.051 0.000 1.014 290 Y CA -0.831 57.291 58.100 0.036 0.000 1.111 290 Y CB 1.913 40.394 38.460 0.035 0.000 1.194 290 Y HN 0.259 nan 8.280 nan 0.000 0.462 291 V N 5.423 125.451 119.914 0.189 0.000 2.225 291 V HA 0.268 4.388 4.120 -0.000 0.000 0.264 291 V C -2.271 173.895 176.094 0.120 0.000 1.067 291 V CA -1.668 60.715 62.300 0.139 0.000 0.903 291 V CB -0.262 31.617 31.823 0.094 0.000 1.136 291 V HN 0.575 nan 8.190 nan 0.000 0.456 292 P HA 0.417 nan 4.420 nan 0.000 0.279 292 P C -0.715 176.632 177.300 0.078 0.000 1.276 292 P CA -0.351 62.798 63.100 0.083 0.000 0.801 292 P CB 2.000 33.739 31.700 0.064 0.000 1.127 293 V N 1.586 121.533 119.914 0.054 0.000 2.444 293 V HA 0.291 4.411 4.120 -0.000 0.000 0.294 293 V C 0.490 176.606 176.094 0.037 0.000 1.022 293 V CA -0.621 61.709 62.300 0.051 0.000 0.850 293 V CB 1.209 33.053 31.823 0.036 0.000 0.992 293 V HN 0.355 nan 8.190 nan 0.000 0.426 294 I N 4.716 125.310 120.570 0.040 0.000 2.347 294 I HA 0.214 4.384 4.170 -0.000 0.000 0.294 294 I C 0.484 176.612 176.117 0.019 0.000 1.090 294 I CA -0.177 61.134 61.300 0.019 0.000 1.314 294 I CB 0.445 38.448 38.000 0.006 0.000 1.423 294 I HN 0.511 nan 8.210 nan 0.000 0.503 295 K N 5.316 125.722 120.400 0.010 0.000 2.237 295 K HA 0.168 4.488 4.320 -0.000 0.000 0.270 295 K C 0.470 177.074 176.600 0.007 0.000 1.015 295 K CA -0.140 56.153 56.287 0.010 0.000 0.949 295 K CB 0.314 32.816 32.500 0.005 0.000 0.976 295 K HN 0.434 nan 8.250 nan 0.000 0.472 296 N N 1.572 120.278 118.700 0.010 0.000 2.699 296 N HA -0.263 4.477 4.740 -0.000 0.000 0.256 296 N C 0.171 175.682 175.510 0.001 0.000 0.993 296 N CA 0.849 53.903 53.050 0.008 0.000 0.759 296 N CB -0.857 37.633 38.487 0.006 0.000 0.906 296 N HN 0.707 nan 8.380 nan 0.000 0.541 297 A N 0.512 123.333 122.820 0.002 0.000 2.015 297 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 297 A C 1.903 179.476 177.584 -0.020 0.000 1.163 297 A CA 1.640 53.669 52.037 -0.013 0.000 0.646 297 A CB -0.069 18.924 19.000 -0.011 0.000 0.806 297 A HN 0.600 nan 8.150 nan 0.000 0.448 298 D N 0.107 120.500 120.400 -0.011 0.000 2.263 298 D HA -0.186 4.454 4.640 -0.000 0.000 0.208 298 D C 1.132 177.424 176.300 -0.014 0.000 0.971 298 D CA 1.380 55.372 54.000 -0.013 0.000 0.867 298 D CB -0.450 40.348 40.800 -0.004 0.000 0.929 298 D HN 0.661 nan 8.370 nan 0.000 0.492 299 E N -0.135 120.059 120.200 -0.010 0.000 2.474 299 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 299 E C 0.172 176.768 176.600 -0.008 0.000 1.039 299 E CA -0.105 56.291 56.400 -0.006 0.000 0.881 299 E CB 0.531 30.230 29.700 -0.001 0.000 0.970 299 E HN 0.169 nan 8.360 nan 0.000 0.486 300 K N 1.421 121.811 120.400 -0.017 0.000 2.110 300 K HA 0.265 4.585 4.320 -0.000 0.000 0.263 300 K C 0.292 176.871 176.600 -0.034 0.000 0.975 300 K CA -0.350 55.925 56.287 -0.020 0.000 0.895 300 K CB 1.727 34.210 32.500 -0.028 0.000 1.060 300 K HN -0.034 nan 8.250 nan 0.000 0.448 301 S N 0.586 116.270 115.700 -0.028 0.000 2.624 301 S HA 0.214 4.684 4.470 -0.000 0.000 0.263 301 S C 1.603 176.139 174.600 -0.108 0.000 1.287 301 S CA -0.592 57.577 58.200 -0.052 0.000 0.990 301 S CB 0.315 63.505 63.200 -0.017 0.000 0.950 301 S HN 0.526 nan 8.310 nan 0.000 0.561 302 I N 0.943 121.403 120.570 -0.183 0.000 2.208 302 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 302 I C 2.775 178.749 176.117 -0.238 0.000 1.097 302 I CA 1.530 62.640 61.300 -0.315 0.000 1.363 302 I CB -0.379 37.290 38.000 -0.552 0.000 1.051 302 I HN 0.784 nan 8.210 nan 0.000 0.413 303 K N 1.196 121.504 120.400 -0.154 0.000 2.032 303 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 303 K C 2.153 178.828 176.600 0.125 0.000 1.048 303 K CA 1.884 58.213 56.287 0.071 0.000 0.927 303 K CB -0.542 31.948 32.500 -0.016 0.000 0.712 303 K HN 0.416 nan 8.250 nan 0.000 0.441 304 G N 1.526 110.347 108.800 0.034 0.000 2.440 304 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 304 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 304 G C 1.600 176.477 174.900 -0.038 0.000 1.154 304 G CA 1.042 46.147 45.100 0.009 0.000 0.767 304 G HN 0.305 nan 8.290 nan 0.000 0.552 305 I N 1.308 121.841 120.570 -0.062 0.000 2.252 305 I HA -0.132 4.037 4.170 -0.000 0.000 0.245 305 I C 3.290 179.363 176.117 -0.074 0.000 1.102 305 I CA 0.909 62.158 61.300 -0.084 0.000 1.385 305 I CB -0.220 37.706 38.000 -0.123 0.000 1.064 305 I HN 0.239 nan 8.210 nan 0.000 0.414 306 A N 0.776 123.565 122.820 -0.052 0.000 1.908 306 A HA -0.261 4.058 4.320 -0.000 0.000 0.218 306 A C 2.445 179.990 177.584 -0.066 0.000 1.181 306 A CA 1.851 53.898 52.037 0.017 0.000 0.627 306 A CB -0.684 18.370 19.000 0.091 0.000 0.818 306 A HN 0.349 nan 8.150 nan 0.000 0.445 307 R N -0.422 119.936 120.500 -0.237 0.000 2.083 307 R HA -0.209 4.130 4.340 -0.000 0.000 0.237 307 R C 2.181 178.256 176.300 -0.374 0.000 1.137 307 R CA 1.997 57.654 56.100 -0.738 0.000 0.951 307 R CB -0.284 29.697 30.300 -0.531 0.000 0.851 307 R HN 0.669 nan 8.270 nan 0.000 0.434 308 E N 0.101 120.190 120.200 -0.185 0.000 2.106 308 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 308 E C 1.934 178.495 176.600 -0.064 0.000 0.984 308 E CA 1.224 57.561 56.400 -0.106 0.000 0.806 308 E CB -0.026 29.636 29.700 -0.064 0.000 0.750 308 E HN 0.405 nan 8.360 nan 0.000 0.458 309 I N 0.049 120.596 120.570 -0.038 0.000 2.179 309 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 309 I C 2.568 178.696 176.117 0.018 0.000 1.088 309 I CA 1.115 62.435 61.300 0.033 0.000 1.357 309 I CB -0.357 37.703 38.000 0.099 0.000 1.051 309 I HN 0.148 nan 8.210 nan 0.000 0.409 310 S N 0.457 116.140 115.700 -0.029 0.000 2.359 310 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 310 S C 1.940 176.517 174.600 -0.038 0.000 1.035 310 S CA 1.779 59.966 58.200 -0.021 0.000 1.018 310 S CB -0.239 62.926 63.200 -0.058 0.000 0.876 310 S HN 0.422 nan 8.310 nan 0.000 0.448 311 E N 0.357 120.506 120.200 -0.085 0.000 2.051 311 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 311 E C 2.173 178.749 176.600 -0.039 0.000 0.991 311 E CA 1.460 57.822 56.400 -0.063 0.000 0.799 311 E CB -0.258 29.394 29.700 -0.081 0.000 0.748 311 E HN 0.490 nan 8.360 nan 0.000 0.449 312 L N 0.363 121.569 121.223 -0.028 0.000 2.093 312 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 312 L C 2.530 179.388 176.870 -0.019 0.000 1.085 312 L CA 0.815 55.644 54.840 -0.018 0.000 0.755 312 L CB -0.365 41.699 42.059 0.008 0.000 0.904 312 L HN 0.142 nan 8.230 nan 0.000 0.435 313 A N 0.296 123.119 122.820 0.006 0.000 1.902 313 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 313 A C 2.400 179.976 177.584 -0.013 0.000 1.181 313 A CA 1.669 53.713 52.037 0.013 0.000 0.623 313 A CB -1.203 17.823 19.000 0.044 0.000 0.818 313 A HN 0.427 nan 8.150 nan 0.000 0.443 314 G N -0.489 108.303 108.800 -0.013 0.000 2.422 314 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.218 314 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.218 314 G C 1.665 176.539 174.900 -0.044 0.000 1.146 314 G CA 1.005 46.094 45.100 -0.018 0.000 0.769 314 G HN 0.548 nan 8.290 nan 0.000 0.547 315 K N 0.386 120.749 120.400 -0.061 0.000 2.155 315 K HA 0.146 4.466 4.320 -0.000 0.000 0.203 315 K C 2.891 179.396 176.600 -0.159 0.000 1.052 315 K CA 0.751 56.985 56.287 -0.087 0.000 0.948 315 K CB -0.069 32.386 32.500 -0.075 0.000 0.728 315 K HN 0.269 nan 8.250 nan 0.000 0.448 316 A N 1.540 124.237 122.820 -0.205 0.000 1.930 316 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 316 A C 2.082 179.496 177.584 -0.284 0.000 1.175 316 A CA 1.224 53.015 52.037 -0.410 0.000 0.627 316 A CB -0.344 18.438 19.000 -0.363 0.000 0.815 316 A HN 0.196 nan 8.150 nan 0.000 0.443 317 R N -0.378 120.049 120.500 -0.121 0.000 2.115 317 R HA -0.066 4.273 4.340 -0.000 0.000 0.230 317 R C 0.539 176.813 176.300 -0.043 0.000 1.111 317 R CA 1.581 57.653 56.100 -0.046 0.000 0.976 317 R CB -0.107 30.187 30.300 -0.011 0.000 0.870 317 R HN 0.436 nan 8.270 nan 0.000 0.445 318 N N -0.469 118.194 118.700 -0.060 0.000 2.230 318 N HA 0.129 4.869 4.740 -0.000 0.000 0.202 318 N C 0.044 175.523 175.510 -0.051 0.000 1.119 318 N CA 0.824 53.849 53.050 -0.041 0.000 0.851 318 N CB 1.273 39.741 38.487 -0.031 0.000 0.990 318 N HN 0.381 nan 8.380 nan 0.000 0.497 319 G N 1.134 109.880 108.800 -0.090 0.000 2.273 319 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.280 319 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.280 319 G C 0.694 175.553 174.900 -0.068 0.000 1.047 319 G CA 0.231 45.282 45.100 -0.083 0.000 0.869 319 G HN 0.251 nan 8.290 nan 0.000 0.502 320 K N -0.617 119.731 120.400 -0.086 0.000 2.414 320 K HA 0.267 4.587 4.320 -0.000 0.000 0.204 320 K C 1.038 177.602 176.600 -0.061 0.000 1.026 320 K CA -0.296 55.957 56.287 -0.057 0.000 1.108 320 K CB 0.407 32.879 32.500 -0.046 0.000 0.855 320 K HN 0.456 nan 8.250 nan 0.000 0.517 321 L N 2.832 124.002 121.223 -0.089 0.000 2.418 321 L HA 0.029 4.369 4.340 -0.000 0.000 0.274 321 L C 0.994 177.846 176.870 -0.030 0.000 1.135 321 L CA -0.093 54.705 54.840 -0.070 0.000 0.870 321 L CB 0.610 42.607 42.059 -0.103 0.000 1.154 321 L HN 0.110 nan 8.230 nan 0.000 0.462 322 S N 1.950 117.638 115.700 -0.019 0.000 2.624 322 S HA 0.075 4.544 4.470 -0.000 0.000 0.263 322 S C 0.665 175.266 174.600 0.002 0.000 1.287 322 S CA -0.557 57.639 58.200 -0.007 0.000 0.990 322 S CB 1.416 64.611 63.200 -0.007 0.000 0.950 322 S HN 0.623 nan 8.310 nan 0.000 0.561 323 Q N 0.775 120.578 119.800 0.005 0.000 2.119 323 Q HA 0.098 4.438 4.340 -0.000 0.000 0.201 323 Q C 2.278 178.282 176.000 0.005 0.000 0.972 323 Q CA 1.861 57.669 55.803 0.008 0.000 0.847 323 Q CB -1.032 27.710 28.738 0.007 0.000 0.903 323 Q HN 0.917 nan 8.270 nan 0.000 0.433 324 A N 0.576 123.398 122.820 0.002 0.000 1.940 324 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 324 A C 1.675 179.260 177.584 0.002 0.000 1.176 324 A CA 1.875 53.913 52.037 0.001 0.000 0.631 324 A CB -0.697 18.302 19.000 -0.001 0.000 0.814 324 A HN 0.377 nan 8.150 nan 0.000 0.446 325 D N -0.597 119.805 120.400 0.003 0.000 2.218 325 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 325 D C 1.683 177.994 176.300 0.017 0.000 0.976 325 D CA 1.069 55.073 54.000 0.007 0.000 0.853 325 D CB -0.168 40.631 40.800 -0.001 0.000 0.939 325 D HN 0.345 nan 8.370 nan 0.000 0.481 326 M N 0.209 119.819 119.600 0.018 0.000 2.509 326 M HA 0.158 4.637 4.480 -0.000 0.000 0.250 326 M C 0.489 176.794 176.300 0.008 0.000 1.132 326 M CA 0.387 55.701 55.300 0.023 0.000 1.080 326 M CB -0.120 32.496 32.600 0.027 0.000 1.408 326 M HN -0.114 nan 8.290 nan 0.000 0.484 327 E N -0.249 119.953 120.200 0.003 0.000 2.248 327 E HA 0.502 4.852 4.350 -0.000 0.000 0.272 327 E C 0.699 177.292 176.600 -0.011 0.000 1.008 327 E CA 0.111 56.508 56.400 -0.006 0.000 0.856 327 E CB 1.115 30.811 29.700 -0.007 0.000 1.120 327 E HN 0.382 nan 8.360 nan 0.000 0.397 328 G N 1.467 110.251 108.800 -0.026 0.000 2.157 328 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 328 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 328 G C 0.475 175.343 174.900 -0.053 0.000 0.982 328 G CA -0.337 44.736 45.100 -0.045 0.000 0.650 328 G HN 0.767 nan 8.290 nan 0.000 0.527 329 G N -0.135 108.649 108.800 -0.027 0.000 2.398 329 G HA2 0.529 4.488 3.960 -0.000 0.000 0.246 329 G HA3 0.529 4.488 3.960 -0.000 0.000 0.246 329 G C 1.035 175.919 174.900 -0.026 0.000 1.289 329 G CA 1.161 46.262 45.100 0.002 0.000 0.869 329 G HN 1.261 nan 8.290 nan 0.000 0.543 330 T N -0.963 113.611 114.554 0.033 0.000 2.958 330 T HA 0.354 4.704 4.350 -0.000 0.000 0.256 330 T C 0.021 174.858 174.700 0.228 0.000 0.983 330 T CA -0.123 62.014 62.100 0.063 0.000 0.924 330 T CB 0.181 69.087 68.868 0.065 0.000 1.136 330 T HN 0.372 nan 8.240 nan 0.000 0.506 331 F N 1.304 121.287 119.950 0.055 0.000 2.641 331 F HA 0.586 5.112 4.527 -0.000 0.000 0.308 331 F C -1.588 174.268 175.800 0.093 0.000 1.105 331 F CA -0.483 57.564 58.000 0.078 0.000 0.964 331 F CB 2.179 41.235 39.000 0.093 0.000 1.294 331 F HN -0.113 nan 8.300 nan 0.000 0.442 332 T N 4.155 118.506 114.554 -0.338 0.000 2.829 332 T HA 0.670 5.019 4.350 -0.000 0.000 0.280 332 T C -1.263 173.435 174.700 -0.003 0.000 0.999 332 T CA -0.600 61.458 62.100 -0.070 0.000 0.983 332 T CB 1.702 70.540 68.868 -0.051 0.000 0.968 332 T HN 0.365 nan 8.240 nan 0.000 0.446 333 V N 3.706 123.765 119.914 0.242 0.000 2.540 333 V HA 0.578 4.697 4.120 -0.000 0.000 0.302 333 V C -0.297 176.005 176.094 0.347 0.000 1.035 333 V CA -0.952 61.547 62.300 0.331 0.000 0.873 333 V CB 1.827 33.883 31.823 0.387 0.000 0.992 333 V HN 0.777 nan 8.190 nan 0.000 0.428 334 N N 2.043 120.898 118.700 0.258 0.000 2.342 334 N HA 0.270 5.010 4.740 -0.000 0.000 0.293 334 N C -0.395 175.117 175.510 0.003 0.000 1.026 334 N CA -0.216 52.928 53.050 0.155 0.000 0.857 334 N CB 2.098 40.664 38.487 0.131 0.000 1.256 334 N HN 0.567 nan 8.380 nan 0.000 0.484 335 S N 2.134 117.643 115.700 -0.319 0.000 4.087 335 S HA 0.069 4.539 4.470 -0.000 0.000 0.213 335 S C 1.169 175.416 174.600 -0.589 0.000 1.415 335 S CA -0.326 57.510 58.200 -0.606 0.000 0.893 335 S CB -0.938 61.523 63.200 -1.232 0.000 1.529 335 S HN 0.643 nan 8.310 nan 0.000 0.457 336 T N 0.353 114.701 114.554 -0.344 0.000 3.035 336 T HA 0.046 4.396 4.350 -0.000 0.000 0.268 336 T C 2.018 176.489 174.700 -0.382 0.000 1.109 336 T CA 0.820 62.736 62.100 -0.307 0.000 1.119 336 T CB -0.416 68.486 68.868 0.057 0.000 0.900 336 T HN 0.511 nan 8.240 nan 0.000 0.503 337 G N 1.615 110.215 108.800 -0.334 0.000 2.450 337 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.220 337 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.220 337 G C 1.763 176.495 174.900 -0.281 0.000 1.130 337 G CA 0.924 45.878 45.100 -0.243 0.000 0.760 337 G HN 0.589 nan 8.290 nan 0.000 0.557 338 S N 0.725 116.125 115.700 -0.500 0.000 2.442 338 S HA -0.041 4.429 4.470 -0.000 0.000 0.236 338 S C 1.373 175.790 174.600 -0.304 0.000 1.007 338 S CA 0.802 58.734 58.200 -0.446 0.000 0.965 338 S CB -0.270 62.580 63.200 -0.584 0.000 0.773 338 S HN 0.414 nan 8.310 nan 0.000 0.504 339 F N 0.479 120.407 119.950 -0.035 0.000 2.695 339 F HA 0.447 4.974 4.527 -0.000 0.000 0.303 339 F C 1.731 177.519 175.800 -0.019 0.000 1.091 339 F CA -0.659 57.326 58.000 -0.025 0.000 1.300 339 F CB -0.829 38.154 39.000 -0.028 0.000 1.071 339 F HN 0.210 nan 8.300 nan 0.000 0.578 340 G N 0.544 109.378 108.800 0.057 0.000 2.137 340 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.237 340 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.237 340 G C 0.365 175.289 174.900 0.040 0.000 1.002 340 G CA 0.305 45.427 45.100 0.036 0.000 0.702 340 G HN 0.470 nan 8.290 nan 0.000 0.515 341 S N -1.067 114.663 115.700 0.050 0.000 2.549 341 S HA 0.477 4.947 4.470 -0.000 0.000 0.279 341 S C 1.554 176.166 174.600 0.019 0.000 1.321 341 S CA 0.175 58.405 58.200 0.051 0.000 1.054 341 S CB 1.437 64.688 63.200 0.085 0.000 0.899 341 S HN 0.694 nan 8.310 nan 0.000 0.497 342 V N 4.383 124.313 119.914 0.027 0.000 2.795 342 V HA 0.226 4.346 4.120 -0.000 0.000 0.243 342 V C 0.719 176.845 176.094 0.053 0.000 1.069 342 V CA 0.907 63.222 62.300 0.025 0.000 1.089 342 V CB -0.217 31.620 31.823 0.023 0.000 0.756 342 V HN 0.790 nan 8.190 nan 0.000 0.471 343 Q N -1.016 118.827 119.800 0.071 0.000 2.416 343 Q HA 0.675 5.015 4.340 -0.000 0.000 0.281 343 Q C -1.172 174.883 176.000 0.092 0.000 1.067 343 Q CA -0.099 55.783 55.803 0.131 0.000 0.809 343 Q CB 2.811 31.649 28.738 0.166 0.000 1.418 343 Q HN 0.242 nan 8.270 nan 0.000 0.411 344 S N 1.174 116.960 115.700 0.145 0.000 2.537 344 S HA 0.672 5.141 4.470 -0.000 0.000 0.270 344 S C -1.814 172.794 174.600 0.014 0.000 1.142 344 S CA -0.612 57.619 58.200 0.052 0.000 0.870 344 S CB 1.422 64.679 63.200 0.095 0.000 1.112 344 S HN 0.626 nan 8.310 nan 0.000 0.466 345 M N 3.802 123.292 119.600 -0.182 0.000 2.134 345 M HA 0.634 5.114 4.480 -0.000 0.000 0.310 345 M C -0.107 176.160 176.300 -0.056 0.000 0.966 345 M CA -0.322 54.829 55.300 -0.248 0.000 0.922 345 M CB 0.985 33.199 32.600 -0.643 0.000 1.537 345 M HN 0.737 nan 8.290 nan 0.000 0.424 346 G N 4.830 113.679 108.800 0.082 0.000 2.437 346 G HA2 0.619 4.579 3.960 -0.000 0.000 0.319 346 G HA3 0.619 4.579 3.960 -0.000 0.000 0.319 346 G C -0.654 174.311 174.900 0.109 0.000 1.158 346 G CA -0.803 44.346 45.100 0.082 0.000 0.899 346 G HN 0.783 nan 8.290 nan 0.000 0.502 347 I N 1.135 121.746 120.570 0.069 0.000 2.395 347 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 347 I C 0.312 176.543 176.117 0.190 0.000 1.023 347 I CA -0.290 61.072 61.300 0.104 0.000 1.350 347 I CB 1.242 39.232 38.000 -0.016 0.000 1.409 347 I HN 0.212 nan 8.210 nan 0.000 0.507 348 I N 6.010 126.791 120.570 0.351 0.000 2.618 348 I HA -0.076 4.094 4.170 -0.000 0.000 0.284 348 I C 0.918 177.106 176.117 0.119 0.000 1.146 348 I CA 0.145 61.524 61.300 0.131 0.000 1.425 348 I CB 0.064 38.043 38.000 -0.035 0.000 1.383 348 I HN 0.537 nan 8.210 nan 0.000 0.562 349 N N 6.319 125.081 118.700 0.104 0.000 2.605 349 N HA -0.086 4.653 4.740 -0.000 0.000 0.282 349 N C 0.046 175.683 175.510 0.212 0.000 1.206 349 N CA 0.182 53.360 53.050 0.213 0.000 1.074 349 N CB -0.183 38.403 38.487 0.165 0.000 1.434 349 N HN 0.423 nan 8.380 nan 0.000 0.506 350 H N 3.695 122.807 119.070 0.069 0.000 3.094 350 H HA 0.007 4.563 4.556 -0.000 0.000 0.320 350 H C -1.867 173.579 175.328 0.197 0.000 1.000 350 H CA -0.466 55.624 56.048 0.071 0.000 1.413 350 H CB 1.096 30.830 29.762 -0.047 0.000 1.405 350 H HN 0.429 nan 8.280 nan 0.000 0.586 351 P HA 0.155 nan 4.420 nan 0.000 0.241 351 P C -0.407 176.823 177.300 -0.118 0.000 1.783 351 P CA -0.148 62.616 63.100 -0.560 0.000 1.052 351 P CB 0.166 31.567 31.700 -0.498 0.000 1.594 352 Q N -0.193 119.595 119.800 -0.020 0.000 2.396 352 Q HA 0.483 4.823 4.340 -0.000 0.000 0.221 352 Q C 1.357 177.369 176.000 0.020 0.000 1.025 352 Q CA -0.259 55.564 55.803 0.033 0.000 0.946 352 Q CB 0.754 29.500 28.738 0.013 0.000 1.224 352 Q HN 0.072 nan 8.270 nan 0.000 0.539 353 A N 0.200 123.039 122.820 0.031 0.000 2.081 353 A HA 0.464 4.784 4.320 -0.000 0.000 0.214 353 A C 0.350 177.893 177.584 -0.068 0.000 1.158 353 A CA 0.985 53.023 52.037 0.003 0.000 0.724 353 A CB 0.334 19.355 19.000 0.036 0.000 0.826 353 A HN 0.614 nan 8.150 nan 0.000 0.463 354 A N -1.036 121.711 122.820 -0.123 0.000 2.604 354 A HA 0.648 4.968 4.320 -0.000 0.000 0.295 354 A C -1.249 176.044 177.584 -0.484 0.000 1.067 354 A CA -0.279 51.637 52.037 -0.202 0.000 0.683 354 A CB 0.700 19.675 19.000 -0.042 0.000 1.281 354 A HN 0.611 nan 8.150 nan 0.000 0.407 355 I N 1.496 121.877 120.570 -0.314 0.000 2.498 355 I HA 0.667 4.837 4.170 -0.000 0.000 0.290 355 I C -1.792 174.274 176.117 -0.085 0.000 1.032 355 I CA -1.175 59.934 61.300 -0.319 0.000 1.073 355 I CB 1.618 39.562 38.000 -0.093 0.000 1.251 355 I HN 0.689 nan 8.210 nan 0.000 0.426 356 L N 7.444 128.665 121.223 -0.003 0.000 2.296 356 L HA 0.471 4.811 4.340 -0.000 0.000 0.286 356 L C -0.918 176.062 176.870 0.184 0.000 1.023 356 L CA 0.007 54.982 54.840 0.225 0.000 0.812 356 L CB 1.499 43.842 42.059 0.473 0.000 1.223 356 L HN 0.522 nan 8.230 nan 0.000 0.421 357 Q N 5.007 124.903 119.800 0.160 0.000 2.325 357 Q HA 0.440 4.780 4.340 -0.000 0.000 0.262 357 Q C -1.089 174.943 176.000 0.053 0.000 0.968 357 Q CA -0.765 55.110 55.803 0.121 0.000 0.877 357 Q CB 2.395 31.220 28.738 0.146 0.000 1.253 357 Q HN 0.468 nan 8.270 nan 0.000 0.448 358 V N 3.605 123.507 119.914 -0.020 0.000 2.364 358 V HA 0.148 4.268 4.120 -0.000 0.000 0.272 358 V C 0.525 176.501 176.094 -0.196 0.000 1.036 358 V CA -0.481 61.707 62.300 -0.186 0.000 0.880 358 V CB 0.882 32.482 31.823 -0.371 0.000 0.991 358 V HN 0.632 nan 8.190 nan 0.000 0.460 359 E N 2.163 122.270 120.200 -0.156 0.000 3.188 359 E HA 0.402 4.752 4.350 -0.000 0.000 0.262 359 E C 0.183 176.699 176.600 -0.140 0.000 1.341 359 E CA -0.511 55.825 56.400 -0.107 0.000 1.140 359 E CB 0.439 30.119 29.700 -0.033 0.000 1.306 359 E HN 0.539 nan 8.360 nan 0.000 0.694 360 S N 0.253 115.899 115.700 -0.091 0.000 2.564 360 S HA 0.198 4.668 4.470 -0.000 0.000 0.278 360 S C 0.524 175.073 174.600 -0.085 0.000 1.333 360 S CA -0.344 57.805 58.200 -0.086 0.000 1.048 360 S CB 0.033 63.203 63.200 -0.049 0.000 0.900 360 S HN 0.217 nan 8.310 nan 0.000 0.505 361 I N 3.156 123.662 120.570 -0.105 0.000 2.337 361 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 361 I C -0.566 175.507 176.117 -0.073 0.000 1.046 361 I CA -0.304 60.931 61.300 -0.108 0.000 1.324 361 I CB 0.481 38.357 38.000 -0.207 0.000 1.409 361 I HN 0.207 nan 8.210 nan 0.000 0.494 362 V N 6.504 126.388 119.914 -0.048 0.000 2.555 362 V HA 0.307 4.427 4.120 -0.000 0.000 0.302 362 V C 0.140 176.219 176.094 -0.026 0.000 1.038 362 V CA -1.149 61.133 62.300 -0.030 0.000 0.887 362 V CB 1.805 33.617 31.823 -0.017 0.000 0.991 362 V HN 0.589 nan 8.190 nan 0.000 0.434 363 K N 4.309 124.697 120.400 -0.020 0.000 2.379 363 K HA 0.457 4.776 4.320 -0.000 0.000 0.284 363 K C -0.322 176.272 176.600 -0.010 0.000 1.044 363 K CA -0.048 56.230 56.287 -0.015 0.000 0.974 363 K CB 0.573 33.067 32.500 -0.010 0.000 0.962 363 K HN 0.551 nan 8.250 nan 0.000 0.474 364 R N 3.129 123.624 120.500 -0.009 0.000 2.725 364 R HA 0.331 4.671 4.340 -0.000 0.000 0.277 364 R C -2.699 173.598 176.300 -0.005 0.000 0.987 364 R CA -2.135 53.962 56.100 -0.006 0.000 0.901 364 R CB 1.917 32.213 30.300 -0.006 0.000 1.207 364 R HN 0.429 nan 8.270 nan 0.000 0.463 365 P HA 0.174 nan 4.420 nan 0.000 0.276 365 P C -0.769 176.529 177.300 -0.003 0.000 1.243 365 P CA -0.169 62.929 63.100 -0.003 0.000 0.768 365 P CB 1.227 32.926 31.700 -0.001 0.000 0.856 366 V N 4.996 124.907 119.914 -0.004 0.000 3.078 366 V HA 0.419 4.539 4.120 -0.000 0.000 0.311 366 V C -0.101 175.991 176.094 -0.004 0.000 1.138 366 V CA -1.003 61.295 62.300 -0.005 0.000 1.007 366 V CB 2.632 34.451 31.823 -0.007 0.000 1.045 366 V HN 0.352 nan 8.190 nan 0.000 0.432 367 I N 4.440 125.007 120.570 -0.004 0.000 2.321 367 I HA 0.499 4.669 4.170 -0.000 0.000 0.291 367 I C -0.747 175.366 176.117 -0.005 0.000 0.998 367 I CA -0.050 61.247 61.300 -0.004 0.000 1.227 367 I CB 1.234 39.232 38.000 -0.003 0.000 1.368 367 I HN 0.355 nan 8.210 nan 0.000 0.466 368 I N 5.835 126.402 120.570 -0.005 0.000 2.439 368 I HA 0.244 4.413 4.170 -0.000 0.000 0.285 368 I C -0.664 175.450 176.117 -0.005 0.000 1.021 368 I CA -0.606 60.690 61.300 -0.006 0.000 1.091 368 I CB 1.583 39.578 38.000 -0.007 0.000 1.242 368 I HN 0.549 nan 8.210 nan 0.000 0.439 369 D N 5.174 125.571 120.400 -0.005 0.000 2.704 369 D HA -0.220 4.420 4.640 -0.000 0.000 0.232 369 D C 0.053 176.351 176.300 -0.003 0.000 1.183 369 D CA 1.146 55.144 54.000 -0.004 0.000 0.647 369 D CB -0.762 40.036 40.800 -0.004 0.000 1.013 369 D HN 0.770 nan 8.370 nan 0.000 0.415 370 D N -2.016 118.382 120.400 -0.003 0.000 3.059 370 D HA -0.232 4.408 4.640 -0.000 0.000 0.220 370 D C 0.415 176.714 176.300 -0.002 0.000 1.169 370 D CA 1.051 55.049 54.000 -0.002 0.000 0.902 370 D CB -0.741 40.058 40.800 -0.002 0.000 1.116 370 D HN 0.490 nan 8.370 nan 0.000 0.417 371 M N 0.036 119.635 119.600 -0.002 0.000 2.598 371 M HA 0.479 4.959 4.480 -0.000 0.000 0.317 371 M C 0.367 176.666 176.300 -0.002 0.000 1.179 371 M CA -0.837 54.462 55.300 -0.002 0.000 0.936 371 M CB 2.298 34.896 32.600 -0.002 0.000 1.713 371 M HN -0.197 nan 8.290 nan 0.000 0.460 372 I N 1.927 122.496 120.570 -0.002 0.000 2.337 372 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 372 I C 0.104 176.220 176.117 -0.003 0.000 1.046 372 I CA -0.233 61.066 61.300 -0.002 0.000 1.324 372 I CB 0.858 38.857 38.000 -0.001 0.000 1.409 372 I HN 0.727 nan 8.210 nan 0.000 0.494 373 A N 6.337 129.155 122.820 -0.004 0.000 2.322 373 A HA 0.829 5.149 4.320 -0.000 0.000 0.327 373 A C -0.686 176.895 177.584 -0.005 0.000 1.134 373 A CA -0.561 51.473 52.037 -0.004 0.000 0.831 373 A CB 1.509 20.506 19.000 -0.006 0.000 1.288 373 A HN 0.400 nan 8.150 nan 0.000 0.472 374 V N 2.456 122.367 119.914 -0.005 0.000 2.347 374 V HA 0.535 4.655 4.120 -0.000 0.000 0.280 374 V C -0.232 175.856 176.094 -0.009 0.000 1.021 374 V CA -0.622 61.675 62.300 -0.006 0.000 0.847 374 V CB 0.780 32.601 31.823 -0.004 0.000 0.990 374 V HN 0.841 nan 8.190 nan 0.000 0.444 375 R N 2.003 122.496 120.500 -0.011 0.000 2.854 375 R HA 0.454 4.794 4.340 -0.000 0.000 0.271 375 R C -1.067 175.221 176.300 -0.020 0.000 0.994 375 R CA -0.914 55.177 56.100 -0.016 0.000 0.945 375 R CB 1.833 32.123 30.300 -0.015 0.000 1.194 375 R HN 0.593 nan 8.270 nan 0.000 0.476 376 D N 2.819 123.202 120.400 -0.028 0.000 2.402 376 D HA 0.177 4.817 4.640 -0.000 0.000 0.235 376 D C 0.119 176.398 176.300 -0.035 0.000 1.226 376 D CA 0.097 54.072 54.000 -0.041 0.000 0.918 376 D CB 0.721 41.483 40.800 -0.062 0.000 1.043 376 D HN 0.021 nan 8.370 nan 0.000 0.506 377 M N 1.637 121.221 119.600 -0.027 0.000 2.300 377 M HA 0.362 4.841 4.480 -0.000 0.000 0.348 377 M C -0.101 176.190 176.300 -0.015 0.000 1.151 377 M CA -1.046 54.245 55.300 -0.015 0.000 1.046 377 M CB 1.881 34.474 32.600 -0.011 0.000 1.647 377 M HN -0.018 nan 8.290 nan 0.000 0.451 378 V N 4.585 124.500 119.914 0.002 0.000 2.638 378 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 378 V C -0.811 175.278 176.094 -0.008 0.000 1.052 378 V CA -0.796 61.498 62.300 -0.009 0.000 0.885 378 V CB 2.139 33.964 31.823 0.004 0.000 0.999 378 V HN 0.846 nan 8.190 nan 0.000 0.424 379 N N 6.055 124.743 118.700 -0.019 0.000 2.488 379 N HA 0.454 5.194 4.740 -0.000 0.000 0.274 379 N C -0.860 174.636 175.510 -0.024 0.000 1.111 379 N CA -0.067 52.977 53.050 -0.009 0.000 0.974 379 N CB 1.576 40.078 38.487 0.025 0.000 1.089 379 N HN 0.593 nan 8.380 nan 0.000 0.465 380 L N 2.244 123.450 121.223 -0.027 0.000 2.280 380 L HA 0.428 4.768 4.340 -0.000 0.000 0.287 380 L C -0.500 176.350 176.870 -0.032 0.000 1.023 380 L CA -0.764 54.062 54.840 -0.024 0.000 0.819 380 L CB 1.018 43.065 42.059 -0.020 0.000 1.212 380 L HN 0.357 nan 8.230 nan 0.000 0.420 381 C N 4.596 123.921 119.300 0.042 0.000 2.281 381 C HA 0.586 5.046 4.460 -0.000 0.000 0.325 381 C C 0.032 175.087 174.990 0.108 0.000 1.282 381 C CA -0.693 58.368 59.018 0.073 0.000 1.640 381 C CB 0.920 28.926 27.740 0.444 0.000 2.288 381 C HN 0.550 nan 8.230 nan 0.000 0.507 382 L N 3.731 124.898 121.223 -0.092 0.000 2.325 382 L HA 0.549 4.889 4.340 -0.000 0.000 0.281 382 L C -0.073 176.852 176.870 0.091 0.000 1.004 382 L CA 0.541 55.407 54.840 0.043 0.000 0.823 382 L CB 1.430 43.519 42.059 0.050 0.000 1.236 382 L HN 0.704 nan 8.230 nan 0.000 0.415 383 S N 6.088 121.921 115.700 0.223 0.000 2.508 383 S HA 0.743 5.213 4.470 -0.000 0.000 0.284 383 S C -0.313 174.317 174.600 0.050 0.000 1.192 383 S CA -0.506 57.836 58.200 0.237 0.000 1.070 383 S CB 0.823 64.205 63.200 0.302 0.000 1.004 383 S HN 0.596 nan 8.310 nan 0.000 0.493 384 I N -0.825 119.744 120.570 -0.003 0.000 2.785 384 I HA 0.584 4.754 4.170 -0.000 0.000 0.302 384 I C -0.898 175.123 176.117 -0.160 0.000 1.069 384 I CA -1.042 60.204 61.300 -0.091 0.000 1.045 384 I CB 1.642 39.584 38.000 -0.098 0.000 1.236 384 I HN 0.283 nan 8.210 nan 0.000 0.429 385 D N 3.082 123.382 120.400 -0.166 0.000 2.344 385 D HA 0.033 4.673 4.640 -0.000 0.000 0.253 385 D C 0.777 177.023 176.300 -0.090 0.000 1.255 385 D CA 0.382 54.292 54.000 -0.151 0.000 0.894 385 D CB 0.394 41.128 40.800 -0.111 0.000 1.067 385 D HN 0.594 nan 8.370 nan 0.000 0.492 386 H N 4.365 123.358 119.070 -0.128 0.000 2.559 386 H HA 0.078 4.634 4.556 -0.000 0.000 0.273 386 H C 1.302 176.548 175.328 -0.138 0.000 1.000 386 H CA 0.691 56.681 56.048 -0.097 0.000 1.195 386 H CB 0.525 30.247 29.762 -0.066 0.000 1.368 386 H HN 0.465 nan 8.280 nan 0.000 0.592 387 R N -0.660 119.773 120.500 -0.111 0.000 2.115 387 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 387 R C 1.971 178.227 176.300 -0.073 0.000 1.100 387 R CA 1.179 57.089 56.100 -0.317 0.000 0.980 387 R CB 0.330 30.033 30.300 -0.995 0.000 0.875 387 R HN 0.302 nan 8.270 nan 0.000 0.445 388 I N -0.182 120.393 120.570 0.008 0.000 2.729 388 I HA 0.030 4.200 4.170 -0.000 0.000 0.256 388 I C 0.432 176.571 176.117 0.035 0.000 1.115 388 I CA 0.407 61.774 61.300 0.113 0.000 1.446 388 I CB 0.328 38.402 38.000 0.123 0.000 1.176 388 I HN -0.072 nan 8.210 nan 0.000 0.446 389 L N 0.877 122.069 121.223 -0.052 0.000 2.354 389 L HA 0.421 4.761 4.340 -0.000 0.000 0.269 389 L C -1.279 175.426 176.870 -0.276 0.000 1.005 389 L CA -0.894 53.875 54.840 -0.117 0.000 0.819 389 L CB 1.672 43.653 42.059 -0.130 0.000 1.311 389 L HN 0.082 nan 8.230 nan 0.000 0.423 390 D N 0.388 120.656 120.400 -0.219 0.000 2.525 390 D HA 0.329 4.969 4.640 -0.000 0.000 0.249 390 D C 1.003 177.189 176.300 -0.190 0.000 1.072 390 D CA -0.465 53.362 54.000 -0.288 0.000 1.067 390 D CB 1.012 41.774 40.800 -0.063 0.000 1.282 390 D HN 0.475 nan 8.370 nan 0.000 0.587 391 G N -0.532 108.191 108.800 -0.129 0.000 2.450 391 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.220 391 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.220 391 G C 1.257 176.122 174.900 -0.058 0.000 1.130 391 G CA 1.016 46.069 45.100 -0.079 0.000 0.760 391 G HN 0.393 nan 8.290 nan 0.000 0.557 392 L N 0.272 121.473 121.223 -0.036 0.000 2.017 392 L HA 0.086 4.426 4.340 -0.000 0.000 0.208 392 L C 2.662 179.514 176.870 -0.030 0.000 1.073 392 L CA 1.469 56.297 54.840 -0.019 0.000 0.745 392 L CB -0.522 41.540 42.059 0.005 0.000 0.894 392 L HN 0.204 nan 8.230 nan 0.000 0.432 393 L N -0.881 120.320 121.223 -0.036 0.000 2.056 393 L HA -0.153 4.186 4.340 -0.000 0.000 0.207 393 L C 2.615 179.407 176.870 -0.130 0.000 1.078 393 L CA 1.162 55.970 54.840 -0.054 0.000 0.749 393 L CB -0.657 41.387 42.059 -0.026 0.000 0.901 393 L HN 0.416 nan 8.230 nan 0.000 0.433 394 A N -0.034 122.725 122.820 -0.102 0.000 1.902 394 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 394 A C 2.334 179.888 177.584 -0.051 0.000 1.181 394 A CA 1.739 53.738 52.037 -0.063 0.000 0.623 394 A CB -1.223 17.732 19.000 -0.075 0.000 0.818 394 A HN 0.464 nan 8.150 nan 0.000 0.443 395 G N -0.413 108.337 108.800 -0.083 0.000 2.418 395 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 395 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 395 G C 1.685 176.514 174.900 -0.119 0.000 1.158 395 G CA 1.103 46.150 45.100 -0.089 0.000 0.771 395 G HN 0.570 nan 8.290 nan 0.000 0.545 396 K N -0.657 119.650 120.400 -0.154 0.000 2.057 396 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 396 K C 2.140 178.451 176.600 -0.481 0.000 1.049 396 K CA 1.049 57.211 56.287 -0.209 0.000 0.931 396 K CB -0.298 32.133 32.500 -0.114 0.000 0.714 396 K HN 0.306 nan 8.250 nan 0.000 0.440 397 F N 1.820 121.236 119.950 -0.889 0.000 2.102 397 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 397 F C 1.731 177.330 175.800 -0.334 0.000 1.105 397 F CA 1.345 58.844 58.000 -0.835 0.000 1.239 397 F CB -0.296 38.340 39.000 -0.607 0.000 0.991 397 F HN -0.108 nan 8.300 nan 0.000 0.474 398 L N -0.337 120.707 121.223 -0.300 0.000 2.131 398 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 398 L C 2.468 179.203 176.870 -0.225 0.000 1.092 398 L CA 1.097 55.764 54.840 -0.289 0.000 0.759 398 L CB -0.669 41.301 42.059 -0.148 0.000 0.903 398 L HN 0.162 nan 8.230 nan 0.000 0.435 399 Q N -0.272 119.427 119.800 -0.169 0.000 2.084 399 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 399 Q C 2.336 178.284 176.000 -0.086 0.000 0.978 399 Q CA 1.851 57.594 55.803 -0.101 0.000 0.844 399 Q CB -0.409 28.296 28.738 -0.056 0.000 0.898 399 Q HN 0.490 nan 8.270 nan 0.000 0.426 400 A N 0.040 122.804 122.820 -0.094 0.000 1.902 400 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 400 A C 2.056 179.573 177.584 -0.111 0.000 1.181 400 A CA 1.396 53.419 52.037 -0.024 0.000 0.623 400 A CB -0.704 18.392 19.000 0.161 0.000 0.818 400 A HN 0.394 nan 8.150 nan 0.000 0.443 401 I N -0.584 119.836 120.570 -0.251 0.000 2.226 401 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 401 I C 2.500 178.553 176.117 -0.107 0.000 1.100 401 I CA 1.794 62.964 61.300 -0.216 0.000 1.374 401 I CB -0.311 37.499 38.000 -0.318 0.000 1.057 401 I HN 0.362 nan 8.210 nan 0.000 0.413 402 K N 1.520 121.859 120.400 -0.102 0.000 2.009 402 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 402 K C 2.246 178.816 176.600 -0.050 0.000 1.049 402 K CA 1.800 58.053 56.287 -0.057 0.000 0.929 402 K CB -0.186 32.279 32.500 -0.059 0.000 0.714 402 K HN 0.298 nan 8.250 nan 0.000 0.440 403 A N 1.337 124.127 122.820 -0.051 0.000 1.933 403 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 403 A C 1.782 179.337 177.584 -0.048 0.000 1.175 403 A CA 1.784 53.797 52.037 -0.040 0.000 0.628 403 A CB -0.631 18.354 19.000 -0.025 0.000 0.814 403 A HN 0.398 nan 8.150 nan 0.000 0.444 404 N N 0.092 118.758 118.700 -0.055 0.000 2.120 404 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 404 N C 1.652 177.112 175.510 -0.083 0.000 1.024 404 N CA 1.625 54.637 53.050 -0.062 0.000 0.852 404 N CB -0.529 37.920 38.487 -0.063 0.000 1.003 404 N HN 0.272 nan 8.380 nan 0.000 0.424 405 V N 1.379 121.239 119.914 -0.091 0.000 2.379 405 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 405 V C 1.769 177.792 176.094 -0.120 0.000 1.044 405 V CA 1.377 63.594 62.300 -0.138 0.000 1.036 405 V CB -0.413 31.337 31.823 -0.122 0.000 0.664 405 V HN 0.315 nan 8.190 nan 0.000 0.453 406 E N -0.263 119.889 120.200 -0.079 0.000 2.418 406 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 406 E C 1.842 178.400 176.600 -0.070 0.000 1.026 406 E CA 0.480 56.839 56.400 -0.068 0.000 0.862 406 E CB -0.001 29.671 29.700 -0.047 0.000 0.799 406 E HN 0.534 nan 8.360 nan 0.000 0.518 407 K N 0.355 120.710 120.400 -0.076 0.000 2.367 407 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 407 K C 0.328 176.867 176.600 -0.102 0.000 1.027 407 K CA -0.106 56.137 56.287 -0.075 0.000 1.075 407 K CB 0.471 32.934 32.500 -0.061 0.000 0.845 407 K HN 0.065 nan 8.250 nan 0.000 0.529 408 I N 2.769 123.262 120.570 -0.129 0.000 2.664 408 I HA -0.121 4.049 4.170 -0.000 0.000 0.284 408 I C 0.571 176.574 176.117 -0.190 0.000 1.154 408 I CA 0.291 61.480 61.300 -0.186 0.000 1.402 408 I CB 0.147 38.025 38.000 -0.204 0.000 1.395 408 I HN 0.113 nan 8.210 nan 0.000 0.545 409 S N 5.862 121.426 115.700 -0.228 0.000 2.794 409 S HA 0.462 4.932 4.470 -0.000 0.000 0.299 409 S C 0.551 175.054 174.600 -0.162 0.000 1.179 409 S CA -0.993 57.121 58.200 -0.144 0.000 0.838 409 S CB 1.643 64.798 63.200 -0.074 0.000 1.206 409 S HN 0.419 nan 8.310 nan 0.000 0.523 410 K N 1.174 121.592 120.400 0.029 0.000 2.283 410 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 410 K C 1.360 178.034 176.600 0.124 0.000 1.048 410 K CA 1.389 57.787 56.287 0.184 0.000 0.948 410 K CB -0.279 32.309 32.500 0.147 0.000 0.742 410 K HN 0.843 nan 8.250 nan 0.000 0.458 411 E N -0.665 119.549 120.200 0.022 0.000 2.514 411 E HA 0.027 4.377 4.350 -0.000 0.000 0.215 411 E C 1.264 177.851 176.600 -0.023 0.000 0.946 411 E CA -0.058 56.355 56.400 0.021 0.000 1.038 411 E CB -0.184 29.528 29.700 0.020 0.000 1.069 411 E HN 0.041 nan 8.360 nan 0.000 0.503 412 N N 2.129 120.779 118.700 -0.083 0.000 2.124 412 N HA -0.047 4.692 4.740 -0.000 0.000 0.189 412 N C 0.501 175.946 175.510 -0.107 0.000 1.050 412 N CA 1.928 54.922 53.050 -0.092 0.000 0.848 412 N CB 0.122 38.544 38.487 -0.109 0.000 1.027 412 N HN 0.298 nan 8.380 nan 0.000 0.435 413 T N -0.500 113.930 114.554 -0.207 0.000 2.845 413 T HA 0.716 5.066 4.350 -0.000 0.000 0.288 413 T C -0.306 174.336 174.700 -0.096 0.000 0.980 413 T CA -0.891 61.108 62.100 -0.167 0.000 1.071 413 T CB 1.835 70.587 68.868 -0.194 0.000 0.941 413 T HN 0.289 nan 8.240 nan 0.000 0.487 414 A N 3.591 126.417 122.820 0.009 0.000 2.312 414 A HA 0.648 4.968 4.320 -0.000 0.000 0.326 414 A C 1.173 178.803 177.584 0.077 0.000 1.172 414 A CA -1.032 51.071 52.037 0.110 0.000 0.821 414 A CB 0.550 19.625 19.000 0.125 0.000 1.166 414 A HN 0.977 nan 8.150 nan 0.000 0.493 415 L N 0.716 121.991 121.223 0.087 0.000 2.313 415 L HA 0.004 4.344 4.340 -0.000 0.000 0.214 415 L C 0.082 176.777 176.870 -0.291 0.000 1.119 415 L CA 0.858 55.592 54.840 -0.177 0.000 0.809 415 L CB -0.476 41.380 42.059 -0.339 0.000 0.933 415 L HN 0.738 nan 8.230 nan 0.000 0.449 416 Y N 0.000 120.346 120.300 0.077 0.000 2.660 416 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 416 Y CA 0.000 58.136 58.100 0.061 0.000 1.940 416 Y CB 0.000 38.496 38.460 0.059 0.000 1.050 416 Y HN 0.000 nan 8.280 nan 0.000 0.758