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 3q4t_1_A DATA FIRST_RESID -10 DATA SEQUENCE LGTENLYFQS MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XPLQLLEVKA RGRFGCVWKA QLLNEYVAVK IFPIQDKQSW QNEYEVYSLP DATA SEQUENCE GMKHENILQF IGAEKRGTSV DVDLWLITAF HEKGSLSDFL KANVVSWNEL DATA SEQUENCE CHIAETMARG LAYLHEDIPG LKDGHKPAIS HRDIKSKNVL LKNNLTACIA DATA SEQUENCE DFGLALKFEA GKSAGDTHGQ VGTRRYMAPE VLEGAINFQR DAFLRIDMYA DATA SEQUENCE MGLVLWELAS RCTAADGPVD EYMLPFEEEI GQHPSLEDMQ EVVVHKKKRP DATA SEQUENCE VLRDYWQKHA GMAMLCETIE ECWDHDAEAR LSAGCVGERI TQMQR 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 -10 L HA 0.000 nan 4.340 nan 0.000 0.249 -10 L C 0.000 176.876 176.870 0.009 0.000 1.165 -10 L CA 0.000 54.846 54.840 0.009 0.000 0.813 -10 L CB 0.000 42.065 42.059 0.010 0.000 0.961 -9 G N 0.284 109.089 108.800 0.008 0.000 2.922 -9 G HA2 0.477 4.437 3.960 -0.000 0.000 0.335 -9 G HA3 0.477 4.437 3.960 -0.000 0.000 0.335 -9 G C 0.907 175.810 174.900 0.006 0.000 1.016 -9 G CA 0.761 45.864 45.100 0.006 0.000 1.306 -9 G HN 0.911 nan 8.290 nan 0.000 0.465 -8 T N -1.151 113.410 114.554 0.012 0.000 3.057 -8 T HA 0.163 4.513 4.350 -0.000 0.000 0.254 -8 T C 0.633 175.350 174.700 0.027 0.000 1.094 -8 T CA 0.135 62.245 62.100 0.018 0.000 1.088 -8 T CB 0.282 69.162 68.868 0.020 0.000 0.934 -8 T HN 0.419 nan 8.240 nan 0.000 0.497 -7 E N 2.059 122.274 120.200 0.025 0.000 2.289 -7 E HA 0.314 4.664 4.350 -0.000 0.000 0.278 -7 E C -0.434 176.176 176.600 0.017 0.000 1.032 -7 E CA -0.405 56.018 56.400 0.038 0.000 0.854 -7 E CB 0.549 30.269 29.700 0.033 0.000 1.046 -7 E HN 0.373 nan 8.360 nan 0.000 0.409 -6 N N 2.439 121.159 118.700 0.034 0.000 2.328 -6 N HA 0.385 5.125 4.740 -0.000 0.000 0.299 -6 N C -0.503 174.983 175.510 -0.040 0.000 1.179 -6 N CA -0.570 52.428 53.050 -0.086 0.000 0.793 -6 N CB 1.572 39.876 38.487 -0.306 0.000 1.366 -6 N HN 0.222 nan 8.380 nan 0.000 0.493 -5 L N 0.846 122.012 121.223 -0.096 0.000 2.439 -5 L HA 0.423 4.763 4.340 -0.000 0.000 0.259 -5 L C -0.802 175.956 176.870 -0.186 0.000 1.129 -5 L CA -0.488 54.359 54.840 0.011 0.000 0.803 -5 L CB 0.285 42.419 42.059 0.125 0.000 1.161 -5 L HN 0.407 nan 8.230 nan 0.000 0.462 -4 Y N 0.303 120.647 120.300 0.074 0.000 2.442 -4 Y HA 0.432 4.982 4.550 -0.000 0.000 0.344 -4 Y C -0.796 175.175 175.900 0.119 0.000 0.976 -4 Y CA -0.464 57.682 58.100 0.076 0.000 1.040 -4 Y CB 2.111 40.577 38.460 0.009 0.000 1.228 -4 Y HN 0.253 nan 8.280 nan 0.000 0.451 -3 F N 3.879 123.900 119.950 0.117 0.000 2.553 -3 F HA 0.354 4.881 4.527 -0.000 0.000 0.335 -3 F C -0.197 175.650 175.800 0.079 0.000 1.148 -3 F CA -0.885 57.168 58.000 0.089 0.000 0.963 -3 F CB 0.990 40.081 39.000 0.152 0.000 1.217 -3 F HN 0.699 nan 8.300 nan 0.000 0.441 -2 Q N 4.296 123.773 119.800 -0.539 0.000 2.451 -2 Q HA -0.262 4.077 4.340 -0.000 0.000 0.305 -2 Q C 0.705 176.657 176.000 -0.080 0.000 1.345 -2 Q CA 0.921 56.515 55.803 -0.348 0.000 0.854 -2 Q CB -1.511 26.971 28.738 -0.426 0.000 1.162 -2 Q HN 0.958 nan 8.270 nan 0.000 0.440 -1 S N -3.350 112.351 115.700 0.002 0.000 2.981 -1 S HA -0.270 4.200 4.470 -0.000 0.000 0.274 -1 S C 0.441 175.190 174.600 0.248 0.000 1.297 -1 S CA 1.937 60.187 58.200 0.084 0.000 1.266 -1 S CB -0.812 62.389 63.200 0.003 0.000 1.542 -1 S HN 0.593 nan 8.310 nan 0.000 0.674 192 L N 0.871 121.904 121.223 -0.316 0.000 2.431 192 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 192 L C -1.242 175.547 176.870 -0.136 0.000 0.978 192 L CA -0.140 54.616 54.840 -0.140 0.000 0.822 192 L CB 2.420 44.467 42.059 -0.019 0.000 1.310 192 L HN 0.385 nan 8.230 nan 0.000 0.409 193 Q N 4.484 124.217 119.800 -0.111 0.000 2.337 193 Q HA 0.520 4.860 4.340 -0.000 0.000 0.270 193 Q C -1.333 174.592 176.000 -0.125 0.000 1.043 193 Q CA -0.757 54.984 55.803 -0.104 0.000 0.794 193 Q CB 2.812 31.509 28.738 -0.069 0.000 1.281 193 Q HN 0.615 nan 8.270 nan 0.000 0.446 194 L N 3.046 124.155 121.223 -0.190 0.000 2.416 194 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 194 L C 0.299 177.150 176.870 -0.033 0.000 1.161 194 L CA -0.021 54.675 54.840 -0.239 0.000 0.845 194 L CB 0.344 42.014 42.059 -0.649 0.000 1.119 194 L HN 0.585 nan 8.230 nan 0.000 0.464 195 L N 1.651 122.924 121.223 0.084 0.000 2.630 195 L HA 0.346 4.686 4.340 -0.000 0.000 0.180 195 L C 0.400 177.388 176.870 0.196 0.000 1.221 195 L CA 0.886 55.771 54.840 0.076 0.000 0.853 195 L CB 0.003 42.020 42.059 -0.071 0.000 1.172 195 L HN 0.628 nan 8.230 nan 0.000 0.508 196 E N -1.172 119.130 120.200 0.169 0.000 2.372 196 E HA 0.325 4.675 4.350 -0.000 0.000 0.279 196 E C -1.641 174.756 176.600 -0.338 0.000 0.946 196 E CA -0.542 55.829 56.400 -0.047 0.000 0.769 196 E CB 2.281 31.923 29.700 -0.097 0.000 1.230 196 E HN -0.204 nan 8.360 nan 0.000 0.442 197 V N 4.635 124.062 119.914 -0.812 0.000 2.508 197 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 197 V C 0.762 176.603 176.094 -0.423 0.000 1.041 197 V CA 0.236 61.966 62.300 -0.949 0.000 1.016 197 V CB 1.184 32.395 31.823 -1.019 0.000 0.984 197 V HN 0.625 nan 8.190 nan 0.000 0.478 198 K N 3.222 123.457 120.400 -0.275 0.000 2.399 198 K HA 0.494 4.814 4.320 -0.000 0.000 0.196 198 K C 0.275 176.822 176.600 -0.089 0.000 1.117 198 K CA 0.660 56.882 56.287 -0.108 0.000 0.965 198 K CB 1.292 33.818 32.500 0.044 0.000 0.983 198 K HN 0.704 nan 8.250 nan 0.000 0.531 199 A N 0.833 123.583 122.820 -0.116 0.000 2.606 199 A HA 0.654 4.974 4.320 -0.000 0.000 0.293 199 A C -1.417 176.102 177.584 -0.109 0.000 1.082 199 A CA -0.710 51.277 52.037 -0.084 0.000 0.685 199 A CB 1.600 20.575 19.000 -0.041 0.000 1.284 199 A HN 0.076 nan 8.150 nan 0.000 0.408 200 R N 1.284 121.733 120.500 -0.084 0.000 2.337 200 R HA 0.517 4.857 4.340 -0.000 0.000 0.319 200 R C 0.281 176.534 176.300 -0.079 0.000 0.954 200 R CA 0.034 56.083 56.100 -0.085 0.000 0.840 200 R CB 1.012 31.273 30.300 -0.066 0.000 1.164 200 R HN 1.066 nan 8.270 nan 0.000 0.472 201 G N 2.041 110.782 108.800 -0.097 0.000 2.572 201 G HA2 0.023 3.983 3.960 -0.000 0.000 0.261 201 G HA3 0.023 3.983 3.960 -0.000 0.000 0.261 201 G C 0.505 175.317 174.900 -0.147 0.000 1.197 201 G CA -0.605 44.430 45.100 -0.109 0.000 0.870 201 G HN 0.805 nan 8.290 nan 0.000 0.548 202 R N -0.288 120.073 120.500 -0.231 0.000 2.119 202 R HA -0.140 4.200 4.340 -0.000 0.000 0.246 202 R C 1.254 177.259 176.300 -0.493 0.000 1.146 202 R CA 2.085 57.901 56.100 -0.475 0.000 0.962 202 R CB -0.240 29.586 30.300 -0.791 0.000 0.863 202 R HN 0.498 nan 8.270 nan 0.000 0.442 203 F N -1.795 118.145 119.950 -0.018 0.000 2.752 203 F HA 0.446 4.973 4.527 -0.000 0.000 0.310 203 F C 0.883 176.562 175.800 -0.203 0.000 1.097 203 F CA 0.290 58.292 58.000 0.004 0.000 1.238 203 F CB 1.124 40.237 39.000 0.188 0.000 1.061 203 F HN 0.144 nan 8.300 nan 0.000 0.591 204 G N -0.787 107.862 108.800 -0.252 0.000 2.708 204 G HA2 0.469 4.429 3.960 -0.000 0.000 0.289 204 G HA3 0.469 4.429 3.960 -0.000 0.000 0.289 204 G C -1.360 173.432 174.900 -0.180 0.000 1.416 204 G CA -0.736 44.172 45.100 -0.321 0.000 0.829 204 G HN 0.145 nan 8.290 nan 0.000 0.480 205 C N -0.337 118.903 119.300 -0.100 0.000 2.466 205 C HA 0.792 5.252 4.460 -0.000 0.000 0.379 205 C C 0.315 175.255 174.990 -0.083 0.000 1.251 205 C CA -0.919 58.036 59.018 -0.105 0.000 2.263 205 C CB 0.268 27.948 27.740 -0.099 0.000 2.511 205 C HN 0.479 nan 8.230 nan 0.000 0.573 206 V N 3.055 122.895 119.914 -0.122 0.000 2.384 206 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 206 V C -0.583 175.452 176.094 -0.098 0.000 1.020 206 V CA -0.096 62.177 62.300 -0.044 0.000 0.850 206 V CB 0.699 32.517 31.823 -0.008 0.000 0.987 206 V HN 0.976 nan 8.190 nan 0.000 0.436 207 W N 3.351 124.573 121.300 -0.130 0.000 2.469 207 W HA 0.525 5.185 4.660 -0.000 0.000 0.320 207 W C 0.394 176.798 176.519 -0.192 0.000 1.086 207 W CA -0.612 56.633 57.345 -0.167 0.000 1.211 207 W CB 1.270 30.584 29.460 -0.243 0.000 1.298 207 W HN 0.379 nan 8.180 nan 0.000 0.525 208 K N 2.413 122.782 120.400 -0.052 0.000 2.322 208 K HA 0.618 4.938 4.320 -0.000 0.000 0.283 208 K C -0.380 176.079 176.600 -0.235 0.000 1.042 208 K CA 0.055 56.074 56.287 -0.447 0.000 0.958 208 K CB 0.448 32.480 32.500 -0.780 0.000 0.984 208 K HN 0.596 nan 8.250 nan 0.000 0.473 209 A N 3.487 126.153 122.820 -0.257 0.000 2.569 209 A HA 0.331 4.651 4.320 -0.000 0.000 0.290 209 A C -1.686 175.881 177.584 -0.029 0.000 1.136 209 A CA -0.764 51.192 52.037 -0.136 0.000 0.710 209 A CB 1.719 20.605 19.000 -0.189 0.000 1.303 209 A HN 0.729 nan 8.150 nan 0.000 0.413 210 Q N 0.379 120.182 119.800 0.005 0.000 2.333 210 Q HA 0.607 4.947 4.340 -0.000 0.000 0.265 210 Q C -1.965 174.002 176.000 -0.055 0.000 0.989 210 Q CA -0.641 55.176 55.803 0.023 0.000 0.842 210 Q CB 1.473 30.226 28.738 0.024 0.000 1.262 210 Q HN 0.723 nan 8.270 nan 0.000 0.451 211 L N 5.785 126.970 121.223 -0.062 0.000 2.305 211 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 211 L C -0.051 176.787 176.870 -0.053 0.000 1.013 211 L CA 0.071 54.878 54.840 -0.054 0.000 0.819 211 L CB 0.790 42.821 42.059 -0.046 0.000 1.227 211 L HN 1.094 nan 8.230 nan 0.000 0.417 212 L N 3.056 124.250 121.223 -0.049 0.000 5.154 212 L HA -0.439 3.901 4.340 -0.000 0.000 0.053 212 L C 0.269 177.093 176.870 -0.076 0.000 3.137 212 L CA 1.817 56.629 54.840 -0.046 0.000 1.466 212 L CB -0.696 41.349 42.059 -0.022 0.000 2.980 212 L HN 0.868 nan 8.230 nan 0.000 0.938 213 N N 0.671 119.319 118.700 -0.087 0.000 2.351 213 N HA 0.250 4.990 4.740 -0.000 0.000 0.254 213 N C -0.848 174.547 175.510 -0.191 0.000 1.241 213 N CA 0.214 53.186 53.050 -0.129 0.000 0.883 213 N CB 0.977 39.409 38.487 -0.093 0.000 1.202 213 N HN 0.419 nan 8.380 nan 0.000 0.512 214 E N 0.004 120.093 120.200 -0.186 0.000 2.343 214 E HA 0.299 4.649 4.350 -0.000 0.000 0.270 214 E C -1.123 175.365 176.600 -0.188 0.000 0.895 214 E CA -0.686 55.592 56.400 -0.203 0.000 0.767 214 E CB 1.775 31.420 29.700 -0.091 0.000 1.248 214 E HN -0.005 nan 8.360 nan 0.000 0.440 215 Y N 0.699 120.971 120.300 -0.047 0.000 2.319 215 Y HA 0.292 4.841 4.550 -0.000 0.000 0.328 215 Y C 0.522 176.387 175.900 -0.059 0.000 1.133 215 Y CA -0.584 57.458 58.100 -0.097 0.000 1.265 215 Y CB 0.781 39.175 38.460 -0.110 0.000 1.218 215 Y HN 0.218 nan 8.280 nan 0.000 0.508 216 V N -0.566 119.384 119.914 0.060 0.000 3.141 216 V HA 1.012 5.132 4.120 -0.000 0.000 0.312 216 V C -0.704 175.395 176.094 0.008 0.000 1.157 216 V CA -1.605 60.712 62.300 0.028 0.000 1.041 216 V CB 1.620 33.402 31.823 -0.068 0.000 1.071 216 V HN 0.847 nan 8.190 nan 0.000 0.441 217 A N 1.143 124.003 122.820 0.068 0.000 2.304 217 A HA 0.822 5.142 4.320 -0.000 0.000 0.323 217 A C -0.603 176.957 177.584 -0.040 0.000 1.195 217 A CA -0.621 51.471 52.037 0.091 0.000 0.826 217 A CB 1.207 20.327 19.000 0.200 0.000 1.184 217 A HN 1.370 nan 8.150 nan 0.000 0.496 218 V N 3.335 123.193 119.914 -0.093 0.000 2.334 218 V HA 0.316 4.435 4.120 -0.000 0.000 0.281 218 V C 0.178 176.215 176.094 -0.096 0.000 1.016 218 V CA -0.543 61.612 62.300 -0.240 0.000 0.832 218 V CB 1.151 32.597 31.823 -0.627 0.000 0.999 218 V HN 0.897 nan 8.190 nan 0.000 0.439 219 K N 5.751 126.161 120.400 0.016 0.000 2.234 219 K HA 0.604 4.924 4.320 -0.000 0.000 0.277 219 K C -0.921 175.777 176.600 0.163 0.000 1.038 219 K CA -0.418 55.913 56.287 0.073 0.000 0.888 219 K CB 0.764 33.338 32.500 0.124 0.000 1.091 219 K HN 0.637 nan 8.250 nan 0.000 0.467 220 I N 5.579 126.201 120.570 0.088 0.000 2.362 220 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 220 I C -0.858 175.389 176.117 0.216 0.000 0.994 220 I CA -0.907 60.535 61.300 0.236 0.000 1.158 220 I CB 0.803 38.904 38.000 0.169 0.000 1.315 220 I HN 0.444 nan 8.210 nan 0.000 0.451 221 F N 7.046 127.104 119.950 0.180 0.000 2.443 221 F HA 0.519 5.046 4.527 -0.000 0.000 0.335 221 F C -2.011 173.845 175.800 0.094 0.000 1.104 221 F CA -2.915 55.181 58.000 0.159 0.000 1.013 221 F CB 0.811 39.914 39.000 0.172 0.000 1.136 221 F HN 0.241 nan 8.300 nan 0.000 0.470 222 P HA 0.090 nan 4.420 nan 0.000 0.272 222 P C 1.034 178.410 177.300 0.128 0.000 1.230 222 P CA -0.204 62.997 63.100 0.168 0.000 0.788 222 P CB 1.314 33.101 31.700 0.145 0.000 0.949 223 I N 1.205 121.808 120.570 0.055 0.000 2.335 223 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 223 I C 2.275 178.409 176.117 0.029 0.000 1.129 223 I CA 1.647 62.949 61.300 0.004 0.000 1.402 223 I CB -0.660 37.332 38.000 -0.014 0.000 1.069 223 I HN 0.340 nan 8.210 nan 0.000 0.424 224 Q N -0.618 119.218 119.800 0.061 0.000 2.291 224 Q HA -0.205 4.135 4.340 -0.000 0.000 0.205 224 Q C 0.715 176.764 176.000 0.081 0.000 0.970 224 Q CA 1.582 57.425 55.803 0.066 0.000 0.876 224 Q CB -0.749 28.035 28.738 0.077 0.000 0.935 224 Q HN 0.511 nan 8.270 nan 0.000 0.455 225 D N 0.804 121.279 120.400 0.126 0.000 2.722 225 D HA 0.115 4.755 4.640 -0.000 0.000 0.239 225 D C 1.110 177.464 176.300 0.089 0.000 1.249 225 D CA -0.118 53.956 54.000 0.124 0.000 0.830 225 D CB 0.148 41.111 40.800 0.271 0.000 1.025 225 D HN 0.186 nan 8.370 nan 0.000 0.486 226 K N -0.017 120.408 120.400 0.042 0.000 2.152 226 K HA -0.258 4.062 4.320 -0.000 0.000 0.206 226 K C 1.810 178.457 176.600 0.078 0.000 1.048 226 K CA 1.269 57.591 56.287 0.057 0.000 0.933 226 K CB 0.205 32.723 32.500 0.030 0.000 0.721 226 K HN 0.100 nan 8.250 nan 0.000 0.447 227 Q N 0.334 120.110 119.800 -0.040 0.000 2.124 227 Q HA -0.086 4.253 4.340 -0.000 0.000 0.202 227 Q C 1.620 177.528 176.000 -0.152 0.000 0.977 227 Q CA 2.313 58.041 55.803 -0.125 0.000 0.850 227 Q CB -0.195 28.415 28.738 -0.213 0.000 0.901 227 Q HN 0.222 nan 8.270 nan 0.000 0.429 228 S N -0.462 115.104 115.700 -0.223 0.000 2.377 228 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 228 S C 1.218 175.768 174.600 -0.084 0.000 1.030 228 S CA 0.661 58.703 58.200 -0.263 0.000 0.970 228 S CB -0.719 62.014 63.200 -0.779 0.000 0.830 228 S HN 0.660 nan 8.310 nan 0.000 0.473 229 W N 2.590 123.607 121.300 -0.471 0.000 2.317 229 W HA -0.231 4.429 4.660 -0.000 0.000 0.318 229 W C 2.389 178.752 176.519 -0.261 0.000 1.227 229 W CA 1.915 58.764 57.345 -0.826 0.000 1.269 229 W CB -0.629 28.138 29.460 -1.155 0.000 1.155 229 W HN 0.282 nan 8.180 nan 0.000 0.484 230 Q N 0.087 119.795 119.800 -0.154 0.000 2.096 230 Q HA -0.303 4.037 4.340 -0.000 0.000 0.204 230 Q C 2.080 177.920 176.000 -0.267 0.000 0.982 230 Q CA 2.081 57.702 55.803 -0.303 0.000 0.850 230 Q CB -0.558 28.145 28.738 -0.058 0.000 0.901 230 Q HN 0.426 nan 8.270 nan 0.000 0.422 231 N N 0.188 118.781 118.700 -0.178 0.000 2.084 231 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 231 N C 1.599 177.032 175.510 -0.130 0.000 1.030 231 N CA 1.725 54.690 53.050 -0.142 0.000 0.849 231 N CB -0.045 38.384 38.487 -0.097 0.000 1.012 231 N HN 0.308 nan 8.380 nan 0.000 0.423 232 E N -1.354 118.798 120.200 -0.080 0.000 2.077 232 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 232 E C 1.621 178.208 176.600 -0.021 0.000 0.989 232 E CA 0.797 57.200 56.400 0.005 0.000 0.800 232 E CB -0.240 29.578 29.700 0.195 0.000 0.746 232 E HN 0.441 nan 8.360 nan 0.000 0.452 233 Y N 1.908 122.010 120.300 -0.330 0.000 2.128 233 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 233 Y C 1.768 177.456 175.900 -0.353 0.000 1.154 233 Y CA 1.902 59.761 58.100 -0.403 0.000 1.149 233 Y CB -0.438 37.592 38.460 -0.717 0.000 0.976 233 Y HN 0.137 nan 8.280 nan 0.000 0.505 234 E N -0.923 119.128 120.200 -0.248 0.000 2.077 234 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 234 E C 2.299 178.751 176.600 -0.247 0.000 0.989 234 E CA 1.689 57.918 56.400 -0.285 0.000 0.800 234 E CB -0.232 29.316 29.700 -0.254 0.000 0.746 234 E HN 0.273 nan 8.360 nan 0.000 0.452 235 V N 0.480 120.241 119.914 -0.254 0.000 2.295 235 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 235 V C 1.853 177.721 176.094 -0.377 0.000 1.049 235 V CA 1.651 63.749 62.300 -0.335 0.000 1.024 235 V CB -0.554 31.030 31.823 -0.397 0.000 0.648 235 V HN 0.273 nan 8.190 nan 0.000 0.447 236 Y N 0.360 120.419 120.300 -0.401 0.000 2.574 236 Y HA -0.060 4.490 4.550 -0.000 0.000 0.294 236 Y C 2.566 178.196 175.900 -0.451 0.000 1.142 236 Y CA 0.947 58.732 58.100 -0.525 0.000 1.314 236 Y CB -0.334 37.570 38.460 -0.926 0.000 0.991 236 Y HN 0.193 nan 8.280 nan 0.000 0.555 237 S N -0.407 115.173 115.700 -0.199 0.000 2.593 237 S HA 0.149 4.619 4.470 -0.000 0.000 0.217 237 S C 0.654 175.189 174.600 -0.109 0.000 0.966 237 S CA -0.090 58.023 58.200 -0.146 0.000 0.914 237 S CB -0.204 62.874 63.200 -0.203 0.000 0.776 237 S HN 0.137 nan 8.310 nan 0.000 0.523 238 L N 2.273 123.421 121.223 -0.125 0.000 2.436 238 L HA 0.266 4.606 4.340 -0.000 0.000 0.265 238 L C -2.352 174.492 176.870 -0.042 0.000 1.168 238 L CA -2.266 52.513 54.840 -0.101 0.000 0.815 238 L CB -0.128 41.847 42.059 -0.140 0.000 1.109 238 L HN -0.107 nan 8.230 nan 0.000 0.462 239 P HA 0.023 nan 4.420 nan 0.000 0.264 239 P C 0.570 177.900 177.300 0.051 0.000 1.183 239 P CA 0.712 63.827 63.100 0.026 0.000 0.763 239 P CB 0.582 32.306 31.700 0.038 0.000 0.807 240 G N 2.715 111.575 108.800 0.100 0.000 2.159 240 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.256 240 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.256 240 G C 0.418 175.476 174.900 0.264 0.000 0.977 240 G CA -0.346 44.867 45.100 0.188 0.000 0.652 240 G HN 0.449 nan 8.290 nan 0.000 0.531 241 M N 0.665 120.364 119.600 0.165 0.000 3.607 241 M HA 0.329 4.809 4.480 -0.000 0.000 0.206 241 M C 0.527 176.956 176.300 0.215 0.000 1.314 241 M CA 0.324 55.727 55.300 0.171 0.000 1.526 241 M CB -0.380 32.241 32.600 0.035 0.000 1.101 241 M HN 0.332 nan 8.290 nan 0.000 0.539 242 K N 0.897 121.425 120.400 0.213 0.000 2.541 242 K HA 0.389 4.708 4.320 -0.000 0.000 0.250 242 K C -1.535 175.145 176.600 0.134 0.000 0.950 242 K CA -0.402 55.988 56.287 0.172 0.000 0.805 242 K CB 1.881 34.458 32.500 0.129 0.000 1.166 242 K HN 0.338 nan 8.250 nan 0.000 0.430 243 H N 2.347 121.395 119.070 -0.038 0.000 3.121 243 H HA -0.002 4.554 4.556 0.000 0.000 0.337 243 H C -0.089 175.188 175.328 -0.086 0.000 1.198 243 H CA -0.216 55.719 56.048 -0.188 0.000 1.274 243 H CB 2.171 31.636 29.762 -0.495 0.000 1.954 243 H HN 0.819 nan 8.280 nan 0.000 0.531 244 E N 2.886 122.932 120.200 -0.256 0.000 2.187 244 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 244 E C 0.064 176.708 176.600 0.074 0.000 1.004 244 E CA 2.251 58.600 56.400 -0.084 0.000 0.813 244 E CB 0.051 29.648 29.700 -0.173 0.000 0.736 244 E HN 0.650 nan 8.360 nan 0.000 0.468 245 N N -0.538 118.337 118.700 0.292 0.000 2.279 245 N HA 0.170 4.910 4.740 -0.000 0.000 0.226 245 N C -0.925 174.695 175.510 0.183 0.000 1.126 245 N CA -0.235 52.929 53.050 0.191 0.000 0.846 245 N CB 0.821 39.395 38.487 0.146 0.000 1.050 245 N HN 0.043 nan 8.380 nan 0.000 0.502 246 I N 1.574 122.290 120.570 0.244 0.000 2.436 246 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 246 I C -0.205 176.124 176.117 0.353 0.000 1.010 246 I CA -1.131 60.356 61.300 0.311 0.000 1.098 246 I CB 1.572 39.748 38.000 0.294 0.000 1.266 246 I HN 0.028 nan 8.210 nan 0.000 0.434 247 L N 6.396 127.875 121.223 0.427 0.000 2.578 247 L HA -0.026 4.314 4.340 -0.000 0.000 0.279 247 L C 0.644 177.758 176.870 0.407 0.000 1.227 247 L CA 0.714 55.800 54.840 0.410 0.000 0.900 247 L CB 0.117 42.431 42.059 0.423 0.000 1.144 247 L HN 0.716 nan 8.230 nan 0.000 0.496 248 Q N 4.206 124.160 119.800 0.257 0.000 2.296 248 Q HA 0.111 4.451 4.340 -0.000 0.000 0.263 248 Q C -0.815 175.206 176.000 0.035 0.000 1.026 248 Q CA -0.395 55.501 55.803 0.155 0.000 0.912 248 Q CB 0.375 29.177 28.738 0.106 0.000 1.198 248 Q HN 0.637 nan 8.270 nan 0.000 0.407 249 F N 5.060 124.819 119.950 -0.320 0.000 2.484 249 F HA 0.162 4.689 4.527 -0.000 0.000 0.360 249 F C 0.122 175.796 175.800 -0.211 0.000 1.101 249 F CA 0.211 57.895 58.000 -0.528 0.000 1.251 249 F CB 0.566 38.993 39.000 -0.956 0.000 1.132 249 F HN 0.648 nan 8.300 nan 0.000 0.570 250 I N 2.837 122.907 120.570 -0.833 0.000 3.443 250 I HA 0.381 4.551 4.170 -0.000 0.000 0.277 250 I C 0.957 176.581 176.117 -0.822 0.000 1.169 250 I CA 0.406 61.342 61.300 -0.608 0.000 1.419 250 I CB 0.303 38.096 38.000 -0.345 0.000 1.331 250 I HN 0.726 nan 8.210 nan 0.000 0.458 251 G N 0.510 108.575 108.800 -1.225 0.000 2.328 251 G HA2 0.657 4.617 3.960 -0.000 0.000 0.295 251 G HA3 0.657 4.617 3.960 -0.000 0.000 0.295 251 G C -2.128 172.591 174.900 -0.302 0.000 1.413 251 G CA 0.101 44.812 45.100 -0.647 0.000 0.817 251 G HN 0.255 nan 8.290 nan 0.000 0.546 252 A N -0.313 122.505 122.820 -0.004 0.000 2.549 252 A HA 0.950 5.270 4.320 -0.000 0.000 0.297 252 A C -0.859 176.867 177.584 0.237 0.000 1.061 252 A CA -0.374 51.682 52.037 0.031 0.000 0.690 252 A CB 2.205 20.787 19.000 -0.696 0.000 1.287 252 A HN 0.956 nan 8.150 nan 0.000 0.402 253 E N 0.515 121.020 120.200 0.509 0.000 2.378 253 E HA 0.310 4.660 4.350 -0.000 0.000 0.283 253 E C -1.338 175.372 176.600 0.182 0.000 0.979 253 E CA -0.636 55.986 56.400 0.371 0.000 0.795 253 E CB 1.608 31.453 29.700 0.242 0.000 1.221 253 E HN 0.622 nan 8.360 nan 0.000 0.428 254 K N 2.956 123.367 120.400 0.018 0.000 2.298 254 K HA 0.381 4.701 4.320 -0.000 0.000 0.280 254 K C -0.253 176.218 176.600 -0.215 0.000 1.032 254 K CA -0.465 55.681 56.287 -0.234 0.000 0.958 254 K CB 0.758 33.147 32.500 -0.185 0.000 0.978 254 K HN 0.229 nan 8.250 nan 0.000 0.472 255 R N 1.031 121.357 120.500 -0.290 0.000 2.803 255 R HA 0.578 4.918 4.340 -0.000 0.000 0.276 255 R C 0.275 176.447 176.300 -0.214 0.000 0.978 255 R CA -0.446 55.450 56.100 -0.339 0.000 0.939 255 R CB 1.664 31.601 30.300 -0.604 0.000 1.179 255 R HN 0.927 nan 8.270 nan 0.000 0.472 256 G N 0.556 109.250 108.800 -0.178 0.000 2.548 256 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.208 256 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.208 256 G C -0.562 174.287 174.900 -0.084 0.000 1.308 256 G CA -0.310 44.723 45.100 -0.113 0.000 0.924 256 G HN 0.809 nan 8.290 nan 0.000 0.540 257 T N -2.261 112.258 114.554 -0.059 0.000 2.928 257 T HA 0.627 4.977 4.350 -0.000 0.000 0.284 257 T C 1.869 176.544 174.700 -0.042 0.000 1.008 257 T CA 0.937 63.010 62.100 -0.046 0.000 1.057 257 T CB 1.514 70.362 68.868 -0.032 0.000 1.018 257 T HN 2.214 nan 8.240 nan 0.000 0.493 258 S N 1.220 116.898 115.700 -0.036 0.000 2.440 258 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 258 S C 1.760 176.346 174.600 -0.024 0.000 1.010 258 S CA 1.092 59.274 58.200 -0.031 0.000 0.972 258 S CB -1.050 62.135 63.200 -0.024 0.000 0.774 258 S HN 0.609 nan 8.310 nan 0.000 0.501 259 V N 1.485 121.387 119.914 -0.020 0.000 2.283 259 V HA 0.010 4.130 4.120 -0.000 0.000 0.243 259 V C 1.165 177.252 176.094 -0.013 0.000 1.039 259 V CA 1.792 64.084 62.300 -0.013 0.000 1.016 259 V CB -0.715 31.102 31.823 -0.010 0.000 0.650 259 V HN 0.555 nan 8.190 nan 0.000 0.449 260 D N 0.573 120.962 120.400 -0.018 0.000 2.432 260 D HA 0.358 4.998 4.640 -0.000 0.000 0.265 260 D C -0.912 175.372 176.300 -0.026 0.000 1.160 260 D CA -0.081 53.911 54.000 -0.013 0.000 0.911 260 D CB 0.916 41.712 40.800 -0.006 0.000 1.052 260 D HN 0.060 nan 8.370 nan 0.000 0.508 261 V N 2.810 122.706 119.914 -0.030 0.000 2.483 261 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 261 V C 0.064 176.132 176.094 -0.044 0.000 1.035 261 V CA -0.736 61.528 62.300 -0.061 0.000 0.896 261 V CB 1.928 33.703 31.823 -0.081 0.000 0.986 261 V HN 0.354 nan 8.190 nan 0.000 0.447 262 D N 2.821 123.184 120.400 -0.062 0.000 2.419 262 D HA 0.699 5.339 4.640 -0.000 0.000 0.234 262 D C -0.796 175.433 176.300 -0.117 0.000 1.014 262 D CA -0.312 53.689 54.000 0.002 0.000 0.919 262 D CB 2.274 43.162 40.800 0.146 0.000 1.366 262 D HN 0.316 nan 8.370 nan 0.000 0.490 263 L N 0.836 122.001 121.223 -0.096 0.000 2.341 263 L HA 0.526 4.866 4.340 -0.000 0.000 0.278 263 L C -0.984 175.985 176.870 0.166 0.000 1.005 263 L CA -0.873 53.683 54.840 -0.473 0.000 0.818 263 L CB 1.505 42.791 42.059 -1.288 0.000 1.259 263 L HN 0.150 nan 8.230 nan 0.000 0.418 264 W N 4.098 125.405 121.300 0.010 0.000 2.666 264 W HA 0.693 5.353 4.660 -0.000 0.000 0.334 264 W C -0.859 175.938 176.519 0.464 0.000 1.051 264 W CA -0.914 56.583 57.345 0.254 0.000 1.224 264 W CB 1.702 31.243 29.460 0.134 0.000 1.405 264 W HN 0.196 nan 8.180 nan 0.000 0.513 265 L N 4.658 126.264 121.223 0.638 0.000 2.406 265 L HA 0.592 4.932 4.340 -0.000 0.000 0.272 265 L C -1.094 175.893 176.870 0.195 0.000 0.980 265 L CA -0.388 54.727 54.840 0.458 0.000 0.831 265 L CB 1.032 43.455 42.059 0.606 0.000 1.253 265 L HN 0.277 nan 8.230 nan 0.000 0.406 266 I N 4.064 124.602 120.570 -0.055 0.000 2.377 266 I HA 0.539 4.709 4.170 -0.000 0.000 0.293 266 I C 0.185 176.169 176.117 -0.222 0.000 0.987 266 I CA -0.296 60.872 61.300 -0.220 0.000 1.185 266 I CB 1.991 39.689 38.000 -0.502 0.000 1.341 266 I HN 0.648 nan 8.210 nan 0.000 0.455 267 T N 2.138 116.630 114.554 -0.103 0.000 2.831 267 T HA 0.777 5.127 4.350 -0.000 0.000 0.287 267 T C -0.098 174.568 174.700 -0.056 0.000 1.070 267 T CA -0.878 61.184 62.100 -0.064 0.000 1.010 267 T CB 1.570 70.485 68.868 0.077 0.000 1.264 267 T HN 0.611 nan 8.240 nan 0.000 0.532 268 A N 0.520 123.308 122.820 -0.053 0.000 2.448 268 A HA 0.526 4.845 4.320 -0.000 0.000 0.239 268 A C -0.493 177.010 177.584 -0.134 0.000 1.080 268 A CA -0.388 51.582 52.037 -0.111 0.000 0.779 268 A CB -0.483 18.407 19.000 -0.184 0.000 1.026 268 A HN 0.816 nan 8.150 nan 0.000 0.499 269 F N 1.384 121.153 119.950 -0.301 0.000 2.443 269 F HA 0.526 5.053 4.527 -0.000 0.000 0.335 269 F C -0.267 175.301 175.800 -0.387 0.000 1.104 269 F CA -0.466 57.388 58.000 -0.243 0.000 1.013 269 F CB 1.338 40.285 39.000 -0.089 0.000 1.136 269 F HN 0.558 nan 8.300 nan 0.000 0.470 270 H N 5.864 124.459 119.070 -0.791 0.000 2.887 270 H HA 0.152 4.708 4.556 -0.000 0.000 0.300 270 H C 0.681 175.529 175.328 -0.800 0.000 1.038 270 H CA -0.181 55.539 56.048 -0.545 0.000 1.352 270 H CB 1.375 30.959 29.762 -0.297 0.000 1.473 270 H HN 0.817 nan 8.280 nan 0.000 0.503 271 E N 2.032 121.990 120.200 -0.403 0.000 2.265 271 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 271 E C 0.622 177.157 176.600 -0.108 0.000 0.996 271 E CA 0.943 57.225 56.400 -0.196 0.000 0.832 271 E CB 0.157 29.925 29.700 0.114 0.000 0.756 271 E HN 0.320 nan 8.360 nan 0.000 0.491 272 K N 0.864 121.208 120.400 -0.093 0.000 2.432 272 K HA 0.067 4.387 4.320 -0.000 0.000 0.196 272 K C 1.001 177.568 176.600 -0.055 0.000 1.038 272 K CA 0.405 56.669 56.287 -0.039 0.000 0.986 272 K CB 0.102 32.565 32.500 -0.063 0.000 0.782 272 K HN 0.331 nan 8.250 nan 0.000 0.485 273 G N 1.237 109.956 108.800 -0.135 0.000 2.562 273 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.250 273 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.250 273 G C -0.155 174.694 174.900 -0.084 0.000 1.269 273 G CA -0.130 44.903 45.100 -0.111 0.000 0.919 273 G HN 0.372 nan 8.290 nan 0.000 0.574 274 S N -0.691 114.978 115.700 -0.052 0.000 2.652 274 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 274 S C 1.498 176.076 174.600 -0.037 0.000 1.243 274 S CA 0.330 58.499 58.200 -0.052 0.000 0.999 274 S CB 1.677 64.856 63.200 -0.033 0.000 0.973 274 S HN 1.937 nan 8.310 nan 0.000 0.544 275 L N 1.960 123.149 121.223 -0.056 0.000 2.081 275 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 275 L C 2.594 179.442 176.870 -0.037 0.000 1.080 275 L CA 2.343 57.160 54.840 -0.038 0.000 0.754 275 L CB -1.362 40.664 42.059 -0.055 0.000 0.893 275 L HN 0.949 nan 8.230 nan 0.000 0.433 276 S N -0.794 114.883 115.700 -0.038 0.000 2.353 276 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 276 S C 1.725 176.212 174.600 -0.188 0.000 1.035 276 S CA 1.551 59.700 58.200 -0.084 0.000 1.025 276 S CB -0.446 62.805 63.200 0.084 0.000 0.902 276 S HN 0.622 nan 8.310 nan 0.000 0.440 277 D N 0.130 120.490 120.400 -0.066 0.000 2.116 277 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 277 D C 1.633 177.887 176.300 -0.077 0.000 0.998 277 D CA 1.181 55.149 54.000 -0.054 0.000 0.836 277 D CB -0.468 40.327 40.800 -0.009 0.000 0.951 277 D HN 0.493 nan 8.370 nan 0.000 0.449 278 F N 1.415 121.252 119.950 -0.188 0.000 2.084 278 F HA -0.076 4.450 4.527 -0.000 0.000 0.296 278 F C 2.313 177.968 175.800 -0.241 0.000 1.111 278 F CA 0.981 58.873 58.000 -0.179 0.000 1.224 278 F CB -0.339 38.567 39.000 -0.155 0.000 0.991 278 F HN -0.153 nan 8.300 nan 0.000 0.471 279 L N 0.276 121.332 121.223 -0.279 0.000 2.191 279 L HA -0.224 4.115 4.340 -0.000 0.000 0.212 279 L C 2.448 178.947 176.870 -0.619 0.000 1.103 279 L CA 1.560 56.112 54.840 -0.481 0.000 0.769 279 L CB -0.705 41.029 42.059 -0.541 0.000 0.908 279 L HN 0.181 nan 8.230 nan 0.000 0.438 280 K N 0.588 120.604 120.400 -0.641 0.000 2.097 280 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 280 K C 1.956 178.442 176.600 -0.190 0.000 1.050 280 K CA 1.388 57.491 56.287 -0.307 0.000 0.938 280 K CB -0.009 32.416 32.500 -0.125 0.000 0.718 280 K HN 0.250 nan 8.250 nan 0.000 0.442 281 A N 0.319 122.979 122.820 -0.266 0.000 2.147 281 A HA 0.123 4.443 4.320 -0.000 0.000 0.211 281 A C 0.043 177.433 177.584 -0.323 0.000 1.160 281 A CA 0.068 51.960 52.037 -0.242 0.000 0.781 281 A CB 0.034 18.909 19.000 -0.208 0.000 0.842 281 A HN 0.296 nan 8.150 nan 0.000 0.475 282 N N -0.496 117.917 118.700 -0.480 0.000 2.284 282 N HA 0.438 5.178 4.740 -0.000 0.000 0.289 282 N C -0.845 174.446 175.510 -0.365 0.000 1.179 282 N CA -0.298 52.452 53.050 -0.499 0.000 0.774 282 N CB 2.519 40.457 38.487 -0.916 0.000 1.548 282 N HN 0.074 nan 8.380 nan 0.000 0.473 283 V N -1.209 118.565 119.914 -0.232 0.000 3.036 283 V HA 0.691 4.811 4.120 -0.000 0.000 0.308 283 V C 0.513 176.536 176.094 -0.119 0.000 1.070 283 V CA -0.627 61.579 62.300 -0.156 0.000 1.056 283 V CB 1.095 32.855 31.823 -0.104 0.000 1.084 283 V HN 0.430 nan 8.190 nan 0.000 0.471 284 V N 0.345 120.214 119.914 -0.075 0.000 2.680 284 V HA 0.834 4.954 4.120 -0.000 0.000 0.309 284 V C 0.268 176.343 176.094 -0.032 0.000 1.052 284 V CA 0.055 62.345 62.300 -0.016 0.000 0.908 284 V CB 1.003 32.832 31.823 0.009 0.000 1.001 284 V HN 1.408 nan 8.190 nan 0.000 0.431 285 S N 4.242 119.938 115.700 -0.007 0.000 2.624 285 S HA 0.161 4.631 4.470 -0.000 0.000 0.263 285 S C 0.846 175.464 174.600 0.030 0.000 1.287 285 S CA -0.049 58.161 58.200 0.018 0.000 0.990 285 S CB 0.746 63.963 63.200 0.028 0.000 0.950 285 S HN 1.166 nan 8.310 nan 0.000 0.561 286 W N 1.990 123.219 121.300 -0.119 0.000 2.338 286 W HA -0.200 4.459 4.660 -0.000 0.000 0.304 286 W C 1.481 177.959 176.519 -0.067 0.000 1.212 286 W CA 1.833 59.093 57.345 -0.143 0.000 1.264 286 W CB -0.606 28.737 29.460 -0.195 0.000 1.142 286 W HN 0.745 nan 8.180 nan 0.000 0.512 287 N N 0.648 119.297 118.700 -0.086 0.000 2.142 287 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 287 N C 1.498 176.898 175.510 -0.183 0.000 1.023 287 N CA 1.751 54.694 53.050 -0.178 0.000 0.852 287 N CB -0.609 37.860 38.487 -0.031 0.000 0.998 287 N HN 0.404 nan 8.380 nan 0.000 0.424 288 E N 1.278 121.409 120.200 -0.115 0.000 2.085 288 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 288 E C 2.154 178.676 176.600 -0.130 0.000 0.994 288 E CA 0.569 56.915 56.400 -0.089 0.000 0.801 288 E CB -0.138 29.545 29.700 -0.028 0.000 0.743 288 E HN 0.255 nan 8.360 nan 0.000 0.453 289 L N 0.484 121.584 121.223 -0.205 0.000 2.046 289 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 289 L C 2.272 178.929 176.870 -0.355 0.000 1.077 289 L CA 1.341 56.022 54.840 -0.264 0.000 0.747 289 L CB -0.172 41.707 42.059 -0.299 0.000 0.896 289 L HN 0.239 nan 8.230 nan 0.000 0.432 290 C N -0.717 118.273 119.300 -0.516 0.000 2.446 290 C HA -0.174 4.286 4.460 -0.000 0.000 0.277 290 C C 2.615 177.452 174.990 -0.254 0.000 1.275 290 C CA 1.051 59.772 59.018 -0.495 0.000 1.727 290 C CB -1.221 26.144 27.740 -0.625 0.000 2.010 290 C HN 0.721 nan 8.230 nan 0.000 0.486 291 H N 0.659 119.571 119.070 -0.264 0.000 2.321 291 H HA -0.061 4.495 4.556 0.000 0.000 0.300 291 H C 1.928 177.148 175.328 -0.181 0.000 1.087 291 H CA 1.915 57.849 56.048 -0.191 0.000 1.319 291 H CB -0.257 29.404 29.762 -0.168 0.000 1.379 291 H HN 0.419 nan 8.280 nan 0.000 0.501 292 I N 0.132 120.594 120.570 -0.180 0.000 2.163 292 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 292 I C 2.740 178.722 176.117 -0.224 0.000 1.085 292 I CA 1.172 62.340 61.300 -0.219 0.000 1.347 292 I CB -0.546 37.352 38.000 -0.171 0.000 1.044 292 I HN 0.430 nan 8.210 nan 0.000 0.408 293 A N 0.213 122.909 122.820 -0.206 0.000 1.902 293 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 293 A C 2.345 179.826 177.584 -0.173 0.000 1.181 293 A CA 2.022 53.953 52.037 -0.176 0.000 0.623 293 A CB -0.707 18.186 19.000 -0.177 0.000 0.818 293 A HN 0.533 nan 8.150 nan 0.000 0.443 294 E N -0.220 119.858 120.200 -0.202 0.000 2.077 294 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 294 E C 2.092 178.583 176.600 -0.181 0.000 0.989 294 E CA 2.012 58.308 56.400 -0.173 0.000 0.800 294 E CB -0.209 29.388 29.700 -0.172 0.000 0.746 294 E HN 0.737 nan 8.360 nan 0.000 0.452 295 T N -0.695 113.697 114.554 -0.270 0.000 2.857 295 T HA -0.146 4.203 4.350 -0.000 0.000 0.266 295 T C 2.032 176.643 174.700 -0.148 0.000 1.048 295 T CA 1.174 63.132 62.100 -0.236 0.000 1.139 295 T CB -0.328 68.320 68.868 -0.366 0.000 0.874 295 T HN 0.161 nan 8.240 nan 0.000 0.455 296 M N 1.513 121.019 119.600 -0.157 0.000 2.086 296 M HA 0.012 4.492 4.480 -0.000 0.000 0.261 296 M C 2.564 178.804 176.300 -0.100 0.000 1.067 296 M CA 2.034 57.262 55.300 -0.121 0.000 1.116 296 M CB -0.459 32.066 32.600 -0.124 0.000 1.348 296 M HN 0.409 nan 8.290 nan 0.000 0.407 297 A N 0.145 122.907 122.820 -0.098 0.000 1.969 297 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 297 A C 2.162 179.710 177.584 -0.061 0.000 1.169 297 A CA 1.662 53.651 52.037 -0.080 0.000 0.635 297 A CB -0.749 18.209 19.000 -0.070 0.000 0.810 297 A HN 0.638 nan 8.150 nan 0.000 0.445 298 R N -0.444 120.028 120.500 -0.046 0.000 2.081 298 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 298 R C 2.221 178.512 176.300 -0.014 0.000 1.131 298 R CA 1.627 57.727 56.100 0.000 0.000 0.960 298 R CB -0.629 29.687 30.300 0.027 0.000 0.856 298 R HN 0.450 nan 8.270 nan 0.000 0.436 299 G N 1.043 109.820 108.800 -0.039 0.000 2.402 299 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 299 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 299 G C 1.281 176.152 174.900 -0.048 0.000 1.162 299 G CA 0.469 45.527 45.100 -0.070 0.000 0.777 299 G HN 0.288 nan 8.290 nan 0.000 0.539 300 L N 1.392 122.561 121.223 -0.090 0.000 2.046 300 L HA 0.183 4.523 4.340 -0.000 0.000 0.208 300 L C 3.042 179.755 176.870 -0.261 0.000 1.077 300 L CA 2.026 56.747 54.840 -0.198 0.000 0.747 300 L CB -0.720 41.190 42.059 -0.250 0.000 0.896 300 L HN 0.234 nan 8.230 nan 0.000 0.432 301 A N -1.575 121.167 122.820 -0.129 0.000 1.902 301 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 301 A C 2.314 179.910 177.584 0.020 0.000 1.181 301 A CA 1.750 53.759 52.037 -0.047 0.000 0.623 301 A CB -1.157 17.846 19.000 0.006 0.000 0.818 301 A HN 0.608 nan 8.150 nan 0.000 0.443 302 Y N -0.247 119.982 120.300 -0.118 0.000 2.145 302 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 302 Y C 2.086 177.944 175.900 -0.069 0.000 1.145 302 Y CA 1.896 59.914 58.100 -0.137 0.000 1.148 302 Y CB -0.276 37.934 38.460 -0.416 0.000 0.981 302 Y HN 0.256 nan 8.280 nan 0.000 0.507 303 L N 0.119 121.344 121.223 0.004 0.000 2.013 303 L HA -0.315 4.025 4.340 -0.000 0.000 0.212 303 L C 2.241 179.175 176.870 0.106 0.000 1.073 303 L CA 2.261 57.119 54.840 0.030 0.000 0.753 303 L CB -0.926 41.219 42.059 0.144 0.000 0.890 303 L HN 0.374 nan 8.230 nan 0.000 0.432 304 H N -1.585 117.487 119.070 0.003 0.000 2.545 304 H HA -0.017 4.539 4.556 -0.000 0.000 0.282 304 H C 0.529 175.844 175.328 -0.022 0.000 1.020 304 H CA 0.061 56.121 56.048 0.021 0.000 1.243 304 H CB 0.263 30.048 29.762 0.039 0.000 1.377 304 H HN 0.453 nan 8.280 nan 0.000 0.581 305 E N 1.800 122.011 120.200 0.019 0.000 2.259 305 E HA -0.025 4.325 4.350 -0.000 0.000 0.281 305 E C -0.631 175.928 176.600 -0.069 0.000 1.027 305 E CA -0.506 55.872 56.400 -0.037 0.000 0.838 305 E CB 0.771 30.423 29.700 -0.079 0.000 1.066 305 E HN 0.200 nan 8.360 nan 0.000 0.401 306 D N 5.142 125.541 120.400 -0.001 0.000 2.317 306 D HA 0.167 4.807 4.640 -0.000 0.000 0.252 306 D C -0.692 175.640 176.300 0.054 0.000 1.174 306 D CA -0.149 53.881 54.000 0.050 0.000 0.866 306 D CB 0.428 41.283 40.800 0.092 0.000 1.127 306 D HN 0.424 nan 8.370 nan 0.000 0.467 307 I N 6.335 126.946 120.570 0.069 0.000 2.521 307 I HA 0.209 4.379 4.170 -0.000 0.000 0.277 307 I C -2.266 173.817 176.117 -0.055 0.000 1.054 307 I CA -1.840 59.462 61.300 0.003 0.000 1.117 307 I CB 2.131 40.115 38.000 -0.027 0.000 1.217 307 I HN 0.133 nan 8.210 nan 0.000 0.469 308 P HA 0.194 nan 4.420 nan 0.000 0.274 308 P C 0.737 177.908 177.300 -0.215 0.000 1.246 308 P CA 0.295 63.066 63.100 -0.548 0.000 0.795 308 P CB 1.066 32.406 31.700 -0.600 0.000 1.006 309 G N -0.861 107.839 108.800 -0.167 0.000 2.137 309 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.237 309 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.237 309 G C -0.299 174.586 174.900 -0.025 0.000 1.002 309 G CA -0.391 44.665 45.100 -0.075 0.000 0.702 309 G HN 0.386 nan 8.290 nan 0.000 0.515 310 L N 0.109 121.328 121.223 -0.008 0.000 2.436 310 L HA 0.467 4.807 4.340 -0.000 0.000 0.265 310 L C 1.880 178.766 176.870 0.026 0.000 1.168 310 L CA 0.593 55.449 54.840 0.027 0.000 0.815 310 L CB 0.936 43.026 42.059 0.052 0.000 1.109 310 L HN 0.225 nan 8.230 nan 0.000 0.462 311 K N 0.892 121.311 120.400 0.032 0.000 2.152 311 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 311 K C 0.713 177.331 176.600 0.031 0.000 1.048 311 K CA 1.752 58.056 56.287 0.028 0.000 0.933 311 K CB 0.125 32.642 32.500 0.030 0.000 0.721 311 K HN 0.833 nan 8.250 nan 0.000 0.447 312 D N -1.122 119.302 120.400 0.040 0.000 2.328 312 D HA 0.146 4.786 4.640 -0.000 0.000 0.226 312 D C 0.806 177.128 176.300 0.035 0.000 1.066 312 D CA 0.550 54.572 54.000 0.038 0.000 0.861 312 D CB 0.521 41.348 40.800 0.045 0.000 0.912 312 D HN 0.373 nan 8.370 nan 0.000 0.521 313 G N -0.501 108.323 108.800 0.040 0.000 2.280 313 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.277 313 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.277 313 G C -1.572 173.381 174.900 0.088 0.000 1.288 313 G CA -0.832 44.301 45.100 0.054 0.000 1.075 313 G HN 0.429 nan 8.290 nan 0.000 0.480 314 H N 1.070 120.132 119.070 -0.013 0.000 2.597 314 H HA 0.555 5.111 4.556 -0.000 0.000 0.303 314 H C 0.360 175.668 175.328 -0.033 0.000 1.057 314 H CA -0.546 55.491 56.048 -0.018 0.000 1.261 314 H CB 0.722 30.473 29.762 -0.017 0.000 1.397 314 H HN 0.529 nan 8.280 nan 0.000 0.461 315 K N 7.736 128.281 120.400 0.242 0.000 2.349 315 K HA 0.178 4.498 4.320 -0.000 0.000 0.289 315 K C -2.590 174.042 176.600 0.054 0.000 1.064 315 K CA -1.793 54.538 56.287 0.073 0.000 0.947 315 K CB 0.713 33.199 32.500 -0.022 0.000 1.007 315 K HN 0.447 nan 8.250 nan 0.000 0.478 316 P HA 0.087 nan 4.420 nan 0.000 0.276 316 P C -0.984 176.292 177.300 -0.040 0.000 1.244 316 P CA -0.505 62.540 63.100 -0.092 0.000 0.801 316 P CB 0.948 32.566 31.700 -0.136 0.000 1.006 317 A N 2.479 125.317 122.820 0.030 0.000 2.540 317 A HA 0.288 4.608 4.320 -0.000 0.000 0.239 317 A C 0.261 177.932 177.584 0.146 0.000 1.061 317 A CA 0.282 52.377 52.037 0.097 0.000 0.758 317 A CB -0.967 18.112 19.000 0.131 0.000 0.991 317 A HN 0.466 nan 8.150 nan 0.000 0.502 318 I N 2.163 122.810 120.570 0.129 0.000 2.466 318 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 318 I C 0.426 176.688 176.117 0.243 0.000 1.026 318 I CA -0.302 61.043 61.300 0.075 0.000 1.078 318 I CB 2.285 40.272 38.000 -0.022 0.000 1.249 318 I HN 0.711 nan 8.210 nan 0.000 0.429 319 S N 4.046 119.886 115.700 0.233 0.000 2.586 319 S HA 0.280 4.750 4.470 -0.000 0.000 0.274 319 S C 0.654 175.408 174.600 0.257 0.000 1.281 319 S CA -0.395 57.981 58.200 0.293 0.000 1.035 319 S CB 1.379 64.777 63.200 0.331 0.000 0.962 319 S HN 0.730 nan 8.310 nan 0.000 0.512 320 H N 2.788 122.004 119.070 0.244 0.000 2.399 320 H HA 0.143 4.699 4.556 -0.000 0.000 0.300 320 H C 0.687 176.087 175.328 0.120 0.000 1.048 320 H CA 1.456 57.611 56.048 0.177 0.000 1.370 320 H CB 0.021 29.862 29.762 0.132 0.000 1.428 320 H HN 0.905 nan 8.280 nan 0.000 0.534 321 R N -0.251 120.461 120.500 0.352 0.000 3.954 321 R HA -0.168 4.172 4.340 -0.000 0.000 0.422 321 R C -0.683 175.780 176.300 0.272 0.000 1.091 321 R CA 1.098 57.360 56.100 0.270 0.000 1.168 321 R CB -1.650 28.765 30.300 0.191 0.000 1.752 321 R HN 0.329 nan 8.270 nan 0.000 0.547 322 D N 0.113 120.779 120.400 0.444 0.000 3.404 322 D HA 0.174 4.814 4.640 -0.000 0.000 0.329 322 D C -0.405 175.937 176.300 0.070 0.000 1.421 322 D CA -0.293 53.856 54.000 0.250 0.000 0.742 322 D CB 0.311 41.223 40.800 0.186 0.000 1.290 322 D HN 0.038 nan 8.370 nan 0.000 0.600 323 I N 2.342 122.870 120.570 -0.071 0.000 2.618 323 I HA 0.202 4.372 4.170 -0.000 0.000 0.284 323 I C 0.749 176.609 176.117 -0.429 0.000 1.146 323 I CA 0.586 61.692 61.300 -0.323 0.000 1.425 323 I CB 0.248 38.137 38.000 -0.186 0.000 1.383 323 I HN 0.296 nan 8.210 nan 0.000 0.562 324 K N 2.191 122.286 120.400 -0.509 0.000 2.772 324 K HA 0.197 4.517 4.320 -0.000 0.000 0.292 324 K C 0.129 176.542 176.600 -0.311 0.000 1.049 324 K CA -0.489 55.311 56.287 -0.812 0.000 0.846 324 K CB 0.465 32.281 32.500 -1.140 0.000 1.514 324 K HN 0.334 nan 8.250 nan 0.000 0.373 325 S N 0.193 115.834 115.700 -0.098 0.000 2.423 325 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 325 S C 1.366 175.952 174.600 -0.023 0.000 1.014 325 S CA 0.926 59.135 58.200 0.015 0.000 0.965 325 S CB -0.336 62.963 63.200 0.165 0.000 0.785 325 S HN 0.609 nan 8.310 nan 0.000 0.495 326 K N 1.165 121.548 120.400 -0.029 0.000 2.365 326 K HA 0.152 4.472 4.320 -0.000 0.000 0.199 326 K C 0.587 177.153 176.600 -0.057 0.000 1.045 326 K CA 0.638 56.911 56.287 -0.023 0.000 0.962 326 K CB -0.077 32.425 32.500 0.002 0.000 0.759 326 K HN 0.261 nan 8.250 nan 0.000 0.469 327 N N 0.275 118.913 118.700 -0.103 0.000 2.238 327 N HA 0.053 4.793 4.740 -0.000 0.000 0.222 327 N C -1.183 174.250 175.510 -0.128 0.000 1.133 327 N CA 0.150 53.134 53.050 -0.110 0.000 0.854 327 N CB 1.067 39.473 38.487 -0.134 0.000 1.041 327 N HN -0.170 nan 8.380 nan 0.000 0.510 328 V N 1.792 121.641 119.914 -0.109 0.000 2.409 328 V HA 0.430 4.549 4.120 -0.000 0.000 0.291 328 V C -0.003 176.034 176.094 -0.094 0.000 1.020 328 V CA -0.722 61.515 62.300 -0.105 0.000 0.848 328 V CB 2.151 33.905 31.823 -0.114 0.000 0.990 328 V HN -0.007 nan 8.190 nan 0.000 0.430 329 L N 5.524 126.692 121.223 -0.092 0.000 2.334 329 L HA 0.628 4.968 4.340 -0.000 0.000 0.275 329 L C -0.616 176.125 176.870 -0.214 0.000 1.036 329 L CA -0.597 54.176 54.840 -0.112 0.000 0.807 329 L CB 1.780 43.825 42.059 -0.024 0.000 1.231 329 L HN 0.404 nan 8.230 nan 0.000 0.438 330 L N 2.716 123.786 121.223 -0.255 0.000 2.317 330 L HA 0.477 4.817 4.340 -0.000 0.000 0.281 330 L C 0.034 176.680 176.870 -0.373 0.000 1.024 330 L CA -0.801 53.841 54.840 -0.329 0.000 0.810 330 L CB 1.631 43.455 42.059 -0.392 0.000 1.240 330 L HN 0.588 nan 8.230 nan 0.000 0.427 331 K N 1.175 121.341 120.400 -0.390 0.000 2.155 331 K HA 0.117 4.437 4.320 -0.000 0.000 0.237 331 K C 0.919 177.419 176.600 -0.166 0.000 1.040 331 K CA -0.648 55.458 56.287 -0.301 0.000 0.912 331 K CB 0.612 32.955 32.500 -0.262 0.000 1.137 331 K HN 0.557 nan 8.250 nan 0.000 0.498 332 N N 1.617 120.272 118.700 -0.076 0.000 2.149 332 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 332 N C 0.668 176.125 175.510 -0.088 0.000 1.019 332 N CA 1.595 54.612 53.050 -0.056 0.000 0.857 332 N CB -0.101 38.381 38.487 -0.010 0.000 0.997 332 N HN 0.545 nan 8.380 nan 0.000 0.426 333 N N 1.323 119.966 118.700 -0.094 0.000 2.313 333 N HA -0.005 4.735 4.740 -0.000 0.000 0.207 333 N C 0.631 176.055 175.510 -0.143 0.000 1.141 333 N CA 0.010 52.985 53.050 -0.125 0.000 0.830 333 N CB -0.552 37.857 38.487 -0.129 0.000 1.008 333 N HN 0.394 nan 8.380 nan 0.000 0.481 334 L N -2.129 118.994 121.223 -0.167 0.000 4.884 334 L HA -0.211 4.129 4.340 -0.000 0.000 0.430 334 L C -0.557 176.290 176.870 -0.038 0.000 1.087 334 L CA 0.762 55.486 54.840 -0.193 0.000 1.033 334 L CB -2.863 39.064 42.059 -0.219 0.000 2.030 334 L HN 0.108 nan 8.230 nan 0.000 0.762 335 T N 1.137 115.707 114.554 0.027 0.000 2.867 335 T HA 0.422 4.772 4.350 -0.000 0.000 0.297 335 T C 0.757 175.343 174.700 -0.190 0.000 0.989 335 T CA 0.529 62.598 62.100 -0.051 0.000 1.159 335 T CB 1.131 70.002 68.868 0.006 0.000 0.928 335 T HN 0.403 nan 8.240 nan 0.000 0.538 336 A N 2.573 125.263 122.820 -0.217 0.000 2.316 336 A HA 0.616 4.936 4.320 -0.000 0.000 0.284 336 A C 0.530 178.031 177.584 -0.138 0.000 1.115 336 A CA -0.815 51.106 52.037 -0.192 0.000 0.812 336 A CB 0.087 18.979 19.000 -0.179 0.000 1.064 336 A HN 1.113 nan 8.150 nan 0.000 0.489 337 C N 1.245 120.477 119.300 -0.113 0.000 2.797 337 C HA 0.762 5.222 4.460 -0.000 0.000 0.306 337 C C -0.474 174.527 174.990 0.017 0.000 1.207 337 C CA -1.116 57.896 59.018 -0.010 0.000 1.507 337 C CB 0.361 28.131 27.740 0.050 0.000 2.028 337 C HN 0.644 nan 8.230 nan 0.000 0.475 338 I N 2.677 123.296 120.570 0.082 0.000 2.441 338 I HA 0.557 4.727 4.170 -0.000 0.000 0.287 338 I C 0.770 176.953 176.117 0.110 0.000 1.049 338 I CA 0.366 61.699 61.300 0.055 0.000 1.381 338 I CB 0.542 38.618 38.000 0.127 0.000 1.409 338 I HN 1.086 nan 8.210 nan 0.000 0.523 339 A N 4.669 127.448 122.820 -0.068 0.000 2.387 339 A HA 0.650 4.970 4.320 -0.000 0.000 0.303 339 A C -0.327 177.039 177.584 -0.363 0.000 1.145 339 A CA -0.418 51.572 52.037 -0.079 0.000 0.801 339 A CB 1.091 20.121 19.000 0.051 0.000 1.342 339 A HN 0.776 nan 8.150 nan 0.000 0.440 340 D N -1.056 119.176 120.400 -0.281 0.000 4.161 340 D HA -0.136 4.504 4.640 -0.000 0.000 0.246 340 D C -0.931 175.049 176.300 -0.533 0.000 1.064 340 D CA 0.630 54.517 54.000 -0.189 0.000 1.187 340 D CB -1.027 39.755 40.800 -0.029 0.000 0.871 340 D HN 0.429 nan 8.370 nan 0.000 0.413 341 F N 0.297 120.199 119.950 -0.081 0.000 2.668 341 F HA 0.338 4.865 4.527 -0.000 0.000 0.297 341 F C 2.236 177.957 175.800 -0.132 0.000 1.124 341 F CA 0.125 57.969 58.000 -0.260 0.000 1.353 341 F CB 0.647 39.422 39.000 -0.375 0.000 0.992 341 F HN 0.339 nan 8.300 nan 0.000 0.524 342 G N 0.210 109.091 108.800 0.135 0.000 2.448 342 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 342 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 342 G C 1.434 176.406 174.900 0.118 0.000 1.127 342 G CA 0.699 45.917 45.100 0.197 0.000 0.766 342 G HN 0.423 nan 8.290 nan 0.000 0.552 343 L N 0.304 121.582 121.223 0.092 0.000 2.640 343 L HA 0.398 4.738 4.340 -0.000 0.000 0.230 343 L C 1.623 178.480 176.870 -0.020 0.000 1.123 343 L CA -0.438 54.448 54.840 0.077 0.000 0.900 343 L CB 0.185 42.332 42.059 0.146 0.000 1.146 343 L HN 0.181 nan 8.230 nan 0.000 0.484 344 A N 0.981 123.757 122.820 -0.075 0.000 2.483 344 A HA 0.328 4.648 4.320 -0.000 0.000 0.238 344 A C -0.626 176.855 177.584 -0.172 0.000 1.070 344 A CA 0.157 52.141 52.037 -0.088 0.000 0.770 344 A CB 0.352 19.358 19.000 0.010 0.000 1.008 344 A HN 0.155 nan 8.150 nan 0.000 0.497 345 L N 2.018 123.073 121.223 -0.280 0.000 2.406 345 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 345 L C 0.054 176.439 176.870 -0.809 0.000 0.980 345 L CA -0.472 54.043 54.840 -0.543 0.000 0.831 345 L CB 1.555 43.185 42.059 -0.715 0.000 1.253 345 L HN 0.833 nan 8.230 nan 0.000 0.406 346 K N 3.011 122.992 120.400 -0.698 0.000 2.126 346 K HA 0.555 4.874 4.320 -0.000 0.000 0.257 346 K C -1.492 174.509 176.600 -0.998 0.000 1.007 346 K CA -0.196 55.703 56.287 -0.646 0.000 0.928 346 K CB 0.838 33.126 32.500 -0.353 0.000 1.013 346 K HN 0.382 nan 8.250 nan 0.000 0.473 347 F N 0.630 120.497 119.950 -0.138 0.000 2.493 347 F HA 0.301 4.828 4.527 -0.000 0.000 0.329 347 F C -0.420 175.308 175.800 -0.120 0.000 1.126 347 F CA -0.817 57.114 58.000 -0.115 0.000 0.937 347 F CB 2.108 41.056 39.000 -0.086 0.000 1.146 347 F HN 0.513 nan 8.300 nan 0.000 0.442 348 E N 1.387 121.608 120.200 0.036 0.000 2.134 348 E HA 0.468 4.818 4.350 -0.000 0.000 0.278 348 E C 0.318 176.924 176.600 0.010 0.000 0.959 348 E CA -0.537 55.844 56.400 -0.033 0.000 0.783 348 E CB 1.844 31.501 29.700 -0.072 0.000 1.095 348 E HN 0.782 nan 8.360 nan 0.000 0.399 349 A N 3.190 126.004 122.820 -0.010 0.000 2.186 349 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 349 A C 1.700 179.292 177.584 0.013 0.000 1.159 349 A CA 1.537 53.582 52.037 0.012 0.000 0.680 349 A CB -0.227 18.782 19.000 0.014 0.000 0.787 349 A HN 0.686 nan 8.150 nan 0.000 0.467 350 G N -2.070 106.733 108.800 0.005 0.000 3.233 350 G HA2 0.456 4.416 3.960 -0.000 0.000 0.234 350 G HA3 0.456 4.416 3.960 -0.000 0.000 0.234 350 G C 0.406 175.312 174.900 0.010 0.000 1.137 350 G CA 0.854 45.958 45.100 0.007 0.000 0.763 350 G HN 0.842 nan 8.290 nan 0.000 0.549 351 K N -0.079 120.332 120.400 0.018 0.000 2.395 351 K HA 0.788 5.108 4.320 -0.000 0.000 0.247 351 K C 0.006 176.639 176.600 0.055 0.000 0.973 351 K CA -0.601 55.700 56.287 0.024 0.000 0.828 351 K CB 1.195 33.698 32.500 0.006 0.000 1.272 351 K HN 0.090 nan 8.250 nan 0.000 0.439 352 S N 0.584 116.317 115.700 0.055 0.000 2.585 352 S HA 0.510 4.980 4.470 -0.000 0.000 0.273 352 S C 0.606 175.280 174.600 0.123 0.000 1.339 352 S CA -0.013 58.241 58.200 0.089 0.000 1.028 352 S CB 0.921 64.161 63.200 0.067 0.000 0.906 352 S HN 1.230 nan 8.310 nan 0.000 0.528 353 A N 2.337 125.291 122.820 0.223 0.000 2.561 353 A HA 0.416 4.735 4.320 -0.000 0.000 0.251 353 A C 1.061 178.690 177.584 0.074 0.000 1.062 353 A CA 0.181 52.370 52.037 0.253 0.000 0.761 353 A CB -0.745 18.574 19.000 0.532 0.000 0.986 353 A HN 0.906 nan 8.150 nan 0.000 0.510 354 G N 1.485 110.245 108.800 -0.065 0.000 2.631 354 G HA2 0.345 4.305 3.960 -0.000 0.000 0.271 354 G HA3 0.345 4.305 3.960 -0.000 0.000 0.271 354 G C -0.128 174.704 174.900 -0.114 0.000 1.302 354 G CA -0.114 44.927 45.100 -0.098 0.000 1.002 354 G HN 0.808 nan 8.290 nan 0.000 0.519 355 D N -1.174 119.125 120.400 -0.168 0.000 2.371 355 D HA 0.210 4.850 4.640 -0.000 0.000 0.256 355 D C 1.668 177.779 176.300 -0.315 0.000 1.193 355 D CA 0.306 54.125 54.000 -0.302 0.000 0.881 355 D CB 0.932 41.410 40.800 -0.536 0.000 1.143 355 D HN 0.283 nan 8.370 nan 0.000 0.473 356 T N 0.426 114.881 114.554 -0.164 0.000 3.107 356 T HA 0.034 4.384 4.350 -0.000 0.000 0.249 356 T C 0.471 175.218 174.700 0.077 0.000 1.096 356 T CA -0.083 62.012 62.100 -0.009 0.000 1.012 356 T CB -0.596 68.327 68.868 0.093 0.000 0.977 356 T HN 0.640 nan 8.240 nan 0.000 0.527 357 H N 0.964 120.057 119.070 0.037 0.000 2.713 357 H HA -0.111 4.445 4.556 -0.000 0.000 0.311 357 H C 1.518 176.881 175.328 0.059 0.000 1.175 357 H CA 0.774 56.843 56.048 0.036 0.000 1.143 357 H CB -1.842 27.928 29.762 0.014 0.000 1.434 357 H HN 0.741 nan 8.280 nan 0.000 0.418 358 G N -0.891 107.983 108.800 0.124 0.000 2.196 358 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.268 358 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.268 358 G C 0.312 175.300 174.900 0.148 0.000 0.975 358 G CA 0.690 45.863 45.100 0.122 0.000 0.648 358 G HN 0.646 nan 8.290 nan 0.000 0.538 359 Q N 0.054 119.960 119.800 0.176 0.000 2.259 359 Q HA 0.589 4.929 4.340 -0.000 0.000 0.249 359 Q C 0.323 176.446 176.000 0.206 0.000 0.914 359 Q CA 0.033 55.962 55.803 0.210 0.000 0.904 359 Q CB 2.410 31.299 28.738 0.250 0.000 1.213 359 Q HN 0.869 nan 8.270 nan 0.000 0.428 360 V N -1.880 118.154 119.914 0.200 0.000 3.160 360 V HA 0.866 4.986 4.120 -0.000 0.000 0.310 360 V C 0.184 176.374 176.094 0.161 0.000 1.181 360 V CA -0.850 61.557 62.300 0.178 0.000 1.047 360 V CB 1.309 33.222 31.823 0.150 0.000 1.068 360 V HN 0.825 nan 8.190 nan 0.000 0.441 361 G N 0.306 109.196 108.800 0.151 0.000 2.516 361 G HA2 0.464 4.424 3.960 -0.000 0.000 0.276 361 G HA3 0.464 4.424 3.960 -0.000 0.000 0.276 361 G C -0.015 174.953 174.900 0.112 0.000 1.390 361 G CA -0.214 44.966 45.100 0.133 0.000 1.050 361 G HN 0.990 nan 8.290 nan 0.000 0.519 362 T N 0.751 115.378 114.554 0.121 0.000 2.799 362 T HA 0.134 4.484 4.350 -0.000 0.000 0.296 362 T C 1.709 176.519 174.700 0.183 0.000 0.947 362 T CA -0.093 62.097 62.100 0.149 0.000 1.141 362 T CB 1.078 70.064 68.868 0.197 0.000 0.891 362 T HN 0.496 nan 8.240 nan 0.000 0.533 363 R N 2.258 122.829 120.500 0.118 0.000 2.136 363 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 363 R C 2.583 178.919 176.300 0.060 0.000 1.131 363 R CA 1.959 58.100 56.100 0.068 0.000 0.937 363 R CB -0.252 30.064 30.300 0.028 0.000 0.863 363 R HN 0.533 nan 8.270 nan 0.000 0.435 364 R N -0.102 120.445 120.500 0.079 0.000 2.133 364 R HA -0.212 4.128 4.340 -0.000 0.000 0.247 364 R C 1.120 177.444 176.300 0.040 0.000 1.151 364 R CA 1.853 57.958 56.100 0.008 0.000 0.971 364 R CB -0.146 30.158 30.300 0.007 0.000 0.866 364 R HN 0.367 nan 8.270 nan 0.000 0.447 365 Y N -0.620 119.786 120.300 0.177 0.000 2.468 365 Y HA 0.237 4.787 4.550 -0.000 0.000 0.268 365 Y C 0.381 176.463 175.900 0.302 0.000 1.177 365 Y CA -0.421 57.844 58.100 0.276 0.000 1.265 365 Y CB 0.406 38.993 38.460 0.212 0.000 1.103 365 Y HN -0.051 nan 8.280 nan 0.000 0.522 366 M N 1.165 120.912 119.600 0.245 0.000 2.188 366 M HA 0.275 4.755 4.480 -0.000 0.000 0.354 366 M C 0.581 176.732 176.300 -0.248 0.000 1.342 366 M CA -0.381 54.947 55.300 0.047 0.000 1.117 366 M CB 0.586 33.182 32.600 -0.007 0.000 1.670 366 M HN 0.217 nan 8.290 nan 0.000 0.466 367 A N 6.674 129.155 122.820 -0.565 0.000 2.507 367 A HA 0.198 4.518 4.320 -0.000 0.000 0.235 367 A C -1.393 175.839 177.584 -0.587 0.000 1.070 367 A CA -1.069 50.294 52.037 -1.122 0.000 0.768 367 A CB -0.466 18.070 19.000 -0.773 0.000 1.011 367 A HN 0.665 nan 8.150 nan 0.000 0.502 368 P HA -0.224 nan 4.420 nan 0.000 0.216 368 P C 1.074 178.251 177.300 -0.205 0.000 1.150 368 P CA 1.701 64.631 63.100 -0.283 0.000 0.837 368 P CB -0.007 31.573 31.700 -0.200 0.000 0.786 369 E N 0.362 120.432 120.200 -0.216 0.000 2.153 369 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 369 E C 1.972 178.635 176.600 0.107 0.000 0.988 369 E CA 1.075 57.450 56.400 -0.042 0.000 0.811 369 E CB -1.504 28.203 29.700 0.011 0.000 0.746 369 E HN 0.109 nan 8.360 nan 0.000 0.466 370 V N 1.917 121.830 119.914 -0.002 0.000 2.307 370 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 370 V C 2.724 178.831 176.094 0.022 0.000 1.045 370 V CA 1.459 63.801 62.300 0.068 0.000 1.024 370 V CB -0.581 31.213 31.823 -0.049 0.000 0.651 370 V HN 0.164 nan 8.190 nan 0.000 0.449 371 L N -0.251 120.934 121.223 -0.064 0.000 2.079 371 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 371 L C 2.502 179.337 176.870 -0.059 0.000 1.081 371 L CA 1.633 56.427 54.840 -0.077 0.000 0.752 371 L CB -0.587 41.384 42.059 -0.146 0.000 0.896 371 L HN 0.398 nan 8.230 nan 0.000 0.433 372 E N -0.231 119.939 120.200 -0.051 0.000 2.338 372 E HA -0.086 4.263 4.350 -0.000 0.000 0.197 372 E C 1.291 177.881 176.600 -0.016 0.000 1.007 372 E CA 0.566 56.947 56.400 -0.032 0.000 0.849 372 E CB -0.003 29.684 29.700 -0.023 0.000 0.774 372 E HN 0.580 nan 8.360 nan 0.000 0.506 373 G N 0.807 109.605 108.800 -0.003 0.000 2.142 373 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.225 373 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.225 373 G C 0.242 175.093 174.900 -0.082 0.000 1.015 373 G CA -0.032 45.058 45.100 -0.016 0.000 0.716 373 G HN 0.458 nan 8.290 nan 0.000 0.508 374 A N -0.504 122.255 122.820 -0.102 0.000 2.448 374 A HA 0.763 5.083 4.320 -0.000 0.000 0.239 374 A C 0.754 177.894 177.584 -0.741 0.000 1.080 374 A CA 0.803 52.647 52.037 -0.322 0.000 0.779 374 A CB 0.223 19.091 19.000 -0.219 0.000 1.026 374 A HN 1.781 nan 8.150 nan 0.000 0.499 375 I N -4.189 115.919 120.570 -0.771 0.000 3.279 375 I HA 0.774 4.944 4.170 -0.000 0.000 0.315 375 I C 0.638 176.392 176.117 -0.606 0.000 1.187 375 I CA -0.409 60.494 61.300 -0.662 0.000 0.953 375 I CB 1.402 39.223 38.000 -0.297 0.000 1.279 375 I HN 1.186 nan 8.210 nan 0.000 0.465 376 N N 0.508 118.999 118.700 -0.349 0.000 2.747 376 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 376 N C -0.411 175.006 175.510 -0.155 0.000 1.107 376 N CA 1.263 54.210 53.050 -0.172 0.000 0.707 376 N CB -2.602 35.809 38.487 -0.128 0.000 1.054 376 N HN 0.531 nan 8.380 nan 0.000 0.555 377 F N 0.336 120.189 119.950 -0.161 0.000 2.563 377 F HA 0.430 4.957 4.527 -0.000 0.000 0.363 377 F C 1.278 177.003 175.800 -0.125 0.000 1.123 377 F CA 0.178 57.957 58.000 -0.368 0.000 1.307 377 F CB 0.823 39.227 39.000 -0.993 0.000 1.115 377 F HN 0.463 nan 8.300 nan 0.000 0.592 378 Q N 1.364 121.237 119.800 0.122 0.000 2.712 378 Q HA 0.358 4.698 4.340 -0.000 0.000 0.267 378 Q C 1.481 177.536 176.000 0.092 0.000 1.062 378 Q CA -0.869 55.057 55.803 0.205 0.000 0.888 378 Q CB 0.815 29.599 28.738 0.078 0.000 1.374 378 Q HN 0.606 nan 8.270 nan 0.000 0.498 379 R N 0.498 120.843 120.500 -0.258 0.000 2.115 379 R HA -0.223 4.117 4.340 -0.000 0.000 0.239 379 R C 0.886 176.898 176.300 -0.479 0.000 1.133 379 R CA 2.493 58.016 56.100 -0.963 0.000 0.935 379 R CB -0.136 29.584 30.300 -0.967 0.000 0.853 379 R HN 0.534 nan 8.270 nan 0.000 0.433 380 D N -0.065 120.169 120.400 -0.276 0.000 2.178 380 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 380 D C 1.720 177.929 176.300 -0.151 0.000 0.980 380 D CA 1.425 55.315 54.000 -0.184 0.000 0.842 380 D CB -0.265 40.465 40.800 -0.116 0.000 0.948 380 D HN 0.469 nan 8.370 nan 0.000 0.472 381 A N 0.151 122.877 122.820 -0.156 0.000 1.902 381 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 381 A C 2.023 179.401 177.584 -0.343 0.000 1.181 381 A CA 0.921 52.814 52.037 -0.240 0.000 0.623 381 A CB -0.902 17.974 19.000 -0.206 0.000 0.818 381 A HN 0.128 nan 8.150 nan 0.000 0.443 382 F N 0.274 120.094 119.950 -0.216 0.000 2.146 382 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 382 F C 2.165 177.887 175.800 -0.129 0.000 1.096 382 F CA 1.277 59.193 58.000 -0.140 0.000 1.275 382 F CB -0.448 38.614 39.000 0.103 0.000 1.008 382 F HN 0.089 nan 8.300 nan 0.000 0.480 383 L N -0.522 120.675 121.223 -0.043 0.000 2.046 383 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 383 L C 2.429 179.306 176.870 0.011 0.000 1.077 383 L CA 1.445 56.170 54.840 -0.191 0.000 0.747 383 L CB -0.732 41.098 42.059 -0.381 0.000 0.896 383 L HN 0.073 nan 8.230 nan 0.000 0.432 384 R N -0.029 120.454 120.500 -0.027 0.000 2.148 384 R HA -0.066 4.273 4.340 -0.000 0.000 0.227 384 R C 2.245 178.569 176.300 0.039 0.000 1.103 384 R CA 0.991 57.098 56.100 0.012 0.000 0.983 384 R CB -0.225 30.052 30.300 -0.040 0.000 0.874 384 R HN 0.319 nan 8.270 nan 0.000 0.451 385 I N 0.637 121.187 120.570 -0.034 0.000 2.252 385 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 385 I C 1.455 177.665 176.117 0.154 0.000 1.102 385 I CA 1.198 62.485 61.300 -0.021 0.000 1.385 385 I CB -0.147 37.747 38.000 -0.177 0.000 1.064 385 I HN 0.078 nan 8.210 nan 0.000 0.414 386 D N 0.433 120.950 120.400 0.194 0.000 2.117 386 D HA -0.155 4.484 4.640 -0.000 0.000 0.197 386 D C 2.194 178.632 176.300 0.230 0.000 0.987 386 D CA 1.248 55.399 54.000 0.251 0.000 0.829 386 D CB -0.100 40.932 40.800 0.386 0.000 0.961 386 D HN 0.157 nan 8.370 nan 0.000 0.460 387 M N -0.564 119.174 119.600 0.231 0.000 2.229 387 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 387 M C 2.054 178.476 176.300 0.203 0.000 1.063 387 M CA 0.781 56.191 55.300 0.184 0.000 1.114 387 M CB -1.156 31.540 32.600 0.161 0.000 1.387 387 M HN 0.133 nan 8.290 nan 0.000 0.420 388 Y N 1.345 121.727 120.300 0.137 0.000 2.114 388 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 388 Y C 2.384 178.432 175.900 0.247 0.000 1.143 388 Y CA 2.123 60.338 58.100 0.191 0.000 1.135 388 Y CB -0.471 38.074 38.460 0.142 0.000 0.980 388 Y HN 0.173 nan 8.280 nan 0.000 0.499 389 A N 0.418 123.505 122.820 0.444 0.000 1.908 389 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 389 A C 2.303 180.044 177.584 0.261 0.000 1.181 389 A CA 2.125 54.407 52.037 0.408 0.000 0.627 389 A CB -0.986 18.231 19.000 0.361 0.000 0.818 389 A HN 0.653 nan 8.150 nan 0.000 0.445 390 M N 0.627 120.322 119.600 0.158 0.000 2.108 390 M HA -0.054 4.426 4.480 -0.000 0.000 0.261 390 M C 1.935 178.283 176.300 0.080 0.000 1.066 390 M CA 1.976 57.328 55.300 0.086 0.000 1.107 390 M CB -1.126 31.499 32.600 0.042 0.000 1.356 390 M HN 0.294 nan 8.290 nan 0.000 0.406 391 G N 0.291 109.124 108.800 0.054 0.000 2.469 391 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 391 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 391 G C 1.508 176.487 174.900 0.132 0.000 1.150 391 G CA 1.435 46.524 45.100 -0.018 0.000 0.763 391 G HN 0.531 nan 8.290 nan 0.000 0.561 392 L N 0.126 121.494 121.223 0.242 0.000 2.093 392 L HA -0.060 4.279 4.340 -0.000 0.000 0.208 392 L C 3.000 180.123 176.870 0.421 0.000 1.085 392 L CA 0.372 55.416 54.840 0.340 0.000 0.755 392 L CB -0.440 41.716 42.059 0.162 0.000 0.904 392 L HN 0.102 nan 8.230 nan 0.000 0.435 393 V N 0.003 120.130 119.914 0.354 0.000 2.407 393 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 393 V C 2.372 178.575 176.094 0.182 0.000 1.055 393 V CA 1.539 64.010 62.300 0.285 0.000 1.049 393 V CB -0.416 31.501 31.823 0.157 0.000 0.662 393 V HN 0.349 nan 8.190 nan 0.000 0.455 394 L N -1.426 119.871 121.223 0.123 0.000 2.093 394 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 394 L C 2.324 179.233 176.870 0.066 0.000 1.085 394 L CA 2.034 56.897 54.840 0.038 0.000 0.755 394 L CB -0.514 41.533 42.059 -0.019 0.000 0.904 394 L HN 0.557 nan 8.230 nan 0.000 0.435 395 W N 1.571 122.872 121.300 0.001 0.000 2.338 395 W HA -0.230 4.430 4.660 0.000 0.000 0.304 395 W C 2.298 178.857 176.519 0.066 0.000 1.212 395 W CA 1.806 59.197 57.345 0.077 0.000 1.264 395 W CB -0.037 29.572 29.460 0.248 0.000 1.142 395 W HN 0.101 nan 8.180 nan 0.000 0.512 396 E N 0.318 120.605 120.200 0.143 0.000 2.085 396 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 396 E C 2.203 178.663 176.600 -0.233 0.000 0.994 396 E CA 1.913 58.266 56.400 -0.078 0.000 0.801 396 E CB -0.667 29.213 29.700 0.301 0.000 0.743 396 E HN 0.371 nan 8.360 nan 0.000 0.453 397 L N 0.555 121.686 121.223 -0.153 0.000 1.994 397 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 397 L C 2.623 179.289 176.870 -0.340 0.000 1.071 397 L CA 1.137 55.861 54.840 -0.192 0.000 0.745 397 L CB -0.525 41.452 42.059 -0.137 0.000 0.892 397 L HN 0.156 nan 8.230 nan 0.000 0.431 398 A N 0.087 122.663 122.820 -0.407 0.000 1.927 398 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 398 A C 2.462 179.365 177.584 -1.134 0.000 1.185 398 A CA 2.369 54.029 52.037 -0.628 0.000 0.639 398 A CB -0.958 17.756 19.000 -0.477 0.000 0.820 398 A HN 0.561 nan 8.150 nan 0.000 0.451 399 S N -1.547 113.451 115.700 -1.171 0.000 2.507 399 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 399 S C 1.359 175.596 174.600 -0.605 0.000 0.988 399 S CA 0.948 58.493 58.200 -1.091 0.000 0.944 399 S CB -0.125 62.411 63.200 -1.106 0.000 0.762 399 S HN 0.484 nan 8.310 nan 0.000 0.526 400 R N -0.101 120.115 120.500 -0.473 0.000 2.600 400 R HA 0.332 4.672 4.340 -0.000 0.000 0.392 400 R C -0.643 175.511 176.300 -0.243 0.000 1.032 400 R CA -0.208 55.732 56.100 -0.267 0.000 1.139 400 R CB -0.376 29.822 30.300 -0.169 0.000 1.400 400 R HN 0.432 nan 8.270 nan 0.000 0.566 401 C N 1.867 120.968 119.300 -0.330 0.000 2.319 401 C HA 0.274 4.734 4.460 -0.000 0.000 0.335 401 C C 2.100 176.978 174.990 -0.186 0.000 1.274 401 C CA -0.144 58.737 59.018 -0.229 0.000 1.806 401 C CB 0.786 28.389 27.740 -0.229 0.000 2.329 401 C HN 0.656 nan 8.230 nan 0.000 0.524 402 T N 2.120 116.617 114.554 -0.096 0.000 3.118 402 T HA 0.008 4.358 4.350 -0.000 0.000 0.260 402 T C 1.571 176.243 174.700 -0.046 0.000 1.139 402 T CA 0.977 63.045 62.100 -0.053 0.000 1.085 402 T CB -0.123 68.730 68.868 -0.025 0.000 0.934 402 T HN 0.893 nan 8.240 nan 0.000 0.518 403 A N 1.385 124.150 122.820 -0.091 0.000 2.172 403 A HA 0.548 4.868 4.320 -0.000 0.000 0.216 403 A C 1.602 179.117 177.584 -0.114 0.000 1.154 403 A CA 0.511 52.438 52.037 -0.183 0.000 0.701 403 A CB -1.094 17.606 19.000 -0.500 0.000 0.789 403 A HN 0.831 nan 8.150 nan 0.000 0.465 404 A N 0.418 123.194 122.820 -0.074 0.000 2.531 404 A HA 0.281 4.601 4.320 -0.000 0.000 0.236 404 A C 0.148 177.866 177.584 0.223 0.000 1.062 404 A CA 0.380 52.477 52.037 0.099 0.000 0.760 404 A CB -0.045 19.014 19.000 0.098 0.000 0.995 404 A HN 0.298 nan 8.150 nan 0.000 0.501 405 D N 0.976 121.586 120.400 0.351 0.000 2.741 405 D HA 0.478 5.118 4.640 -0.000 0.000 0.233 405 D C 0.434 176.842 176.300 0.179 0.000 1.160 405 D CA 1.356 55.495 54.000 0.230 0.000 1.003 405 D CB -0.550 40.359 40.800 0.181 0.000 1.064 405 D HN 0.968 nan 8.370 nan 0.000 0.503 406 G N 1.616 110.486 108.800 0.116 0.000 2.356 406 G HA2 0.159 4.118 3.960 -0.000 0.000 0.288 406 G HA3 0.159 4.118 3.960 -0.000 0.000 0.288 406 G C -2.936 172.005 174.900 0.067 0.000 1.302 406 G CA -0.947 44.077 45.100 -0.128 0.000 0.887 406 G HN 0.155 nan 8.290 nan 0.000 0.521 407 P HA 0.536 nan 4.420 nan 0.000 0.276 407 P C -0.483 176.950 177.300 0.222 0.000 1.244 407 P CA -0.326 62.831 63.100 0.096 0.000 0.801 407 P CB 1.651 33.377 31.700 0.043 0.000 1.006 408 V N 2.791 122.781 119.914 0.127 0.000 2.350 408 V HA 0.161 4.281 4.120 -0.000 0.000 0.276 408 V C 0.483 176.630 176.094 0.087 0.000 1.028 408 V CA -0.342 62.014 62.300 0.094 0.000 0.860 408 V CB 0.793 32.617 31.823 0.001 0.000 0.990 408 V HN 0.513 nan 8.190 nan 0.000 0.453 409 D N 2.604 123.077 120.400 0.121 0.000 2.398 409 D HA 0.240 4.880 4.640 -0.000 0.000 0.247 409 D C 0.269 176.608 176.300 0.066 0.000 1.227 409 D CA -0.360 53.701 54.000 0.102 0.000 0.980 409 D CB 0.716 41.598 40.800 0.137 0.000 1.106 409 D HN 0.537 nan 8.370 nan 0.000 0.493 410 E N -0.421 119.817 120.200 0.064 0.000 2.404 410 E HA 0.015 4.365 4.350 -0.000 0.000 0.261 410 E C -0.850 175.804 176.600 0.090 0.000 1.074 410 E CA -0.090 56.351 56.400 0.067 0.000 0.917 410 E CB 0.192 29.925 29.700 0.055 0.000 0.965 410 E HN 0.232 nan 8.360 nan 0.000 0.433 411 Y N 3.695 123.985 120.300 -0.017 0.000 2.526 411 Y HA 0.209 4.759 4.550 -0.000 0.000 0.330 411 Y C -0.383 175.539 175.900 0.036 0.000 1.156 411 Y CA 0.352 58.442 58.100 -0.015 0.000 1.419 411 Y CB 0.225 38.664 38.460 -0.035 0.000 1.250 411 Y HN 0.411 nan 8.280 nan 0.000 0.540 412 M N 6.923 126.153 119.600 -0.617 0.000 2.518 412 M HA 0.346 4.826 4.480 -0.000 0.000 0.300 412 M C -1.081 174.842 176.300 -0.630 0.000 1.175 412 M CA -0.904 54.081 55.300 -0.525 0.000 0.890 412 M CB 2.136 34.664 32.600 -0.119 0.000 1.710 412 M HN 0.530 nan 8.290 nan 0.000 0.453 413 L N 2.786 123.761 121.223 -0.413 0.000 2.483 413 L HA 0.194 4.533 4.340 -0.000 0.000 0.275 413 L C -1.964 174.883 176.870 -0.039 0.000 1.220 413 L CA -1.588 53.169 54.840 -0.138 0.000 0.833 413 L CB -0.153 41.883 42.059 -0.040 0.000 1.102 413 L HN 0.322 nan 8.230 nan 0.000 0.490 414 P HA -0.065 nan 4.420 nan 0.000 0.261 414 P C -0.203 176.860 177.300 -0.394 0.000 1.173 414 P CA 0.294 63.077 63.100 -0.528 0.000 0.760 414 P CB 0.075 31.441 31.700 -0.558 0.000 0.783 415 F N -0.161 119.523 119.950 -0.443 0.000 2.825 415 F HA -0.271 4.256 4.527 -0.000 0.000 0.358 415 F C 1.813 177.495 175.800 -0.196 0.000 0.639 415 F CA 1.519 59.335 58.000 -0.306 0.000 1.153 415 F CB -2.055 36.782 39.000 -0.272 0.000 1.610 415 F HN 0.362 nan 8.300 nan 0.000 0.305 416 E N 0.819 120.990 120.200 -0.048 0.000 2.118 416 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 416 E C 2.042 178.627 176.600 -0.025 0.000 0.992 416 E CA 1.682 58.059 56.400 -0.039 0.000 0.804 416 E CB -0.074 29.585 29.700 -0.068 0.000 0.741 416 E HN 0.519 nan 8.360 nan 0.000 0.458 417 E N 0.702 120.886 120.200 -0.028 0.000 2.118 417 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 417 E C 1.604 178.200 176.600 -0.008 0.000 0.992 417 E CA 1.926 58.319 56.400 -0.011 0.000 0.804 417 E CB 0.035 29.732 29.700 -0.004 0.000 0.741 417 E HN 0.287 nan 8.360 nan 0.000 0.458 418 E N -0.752 119.447 120.200 -0.002 0.000 2.075 418 E HA 0.034 4.384 4.350 -0.000 0.000 0.190 418 E C 1.337 177.940 176.600 0.005 0.000 0.969 418 E CA 1.279 57.685 56.400 0.009 0.000 0.815 418 E CB 0.046 29.769 29.700 0.038 0.000 0.776 418 E HN 0.541 nan 8.360 nan 0.000 0.457 419 I N -3.389 117.186 120.570 0.008 0.000 4.050 419 I HA 0.533 4.703 4.170 -0.000 0.000 0.327 419 I C 0.834 176.944 176.117 -0.012 0.000 1.473 419 I CA -0.183 61.111 61.300 -0.010 0.000 1.124 419 I CB 0.514 38.490 38.000 -0.039 0.000 1.129 419 I HN 0.073 nan 8.210 nan 0.000 0.428 420 G N 1.560 110.350 108.800 -0.016 0.000 2.693 420 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.226 420 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.226 420 G C 0.177 175.024 174.900 -0.087 0.000 1.354 420 G CA 0.306 45.385 45.100 -0.035 0.000 0.873 420 G HN 0.405 nan 8.290 nan 0.000 0.562 421 Q N -0.362 119.336 119.800 -0.170 0.000 2.389 421 Q HA 0.081 4.421 4.340 -0.000 0.000 0.204 421 Q C 0.386 176.012 176.000 -0.624 0.000 0.944 421 Q CA 0.991 56.554 55.803 -0.401 0.000 0.908 421 Q CB 0.260 28.686 28.738 -0.520 0.000 1.002 421 Q HN 0.590 nan 8.270 nan 0.000 0.493 422 H N 0.452 119.531 119.070 0.015 0.000 2.439 422 H HA 0.260 4.816 4.556 -0.000 0.000 0.228 422 H C -2.320 173.011 175.328 0.005 0.000 1.423 422 H CA -1.624 54.432 56.048 0.013 0.000 1.386 422 H CB 0.443 30.213 29.762 0.012 0.000 1.641 422 H HN 0.191 nan 8.280 nan 0.000 0.508 423 P HA 0.104 nan 4.420 nan 0.000 0.278 423 P C 0.489 177.805 177.300 0.026 0.000 1.238 423 P CA -0.313 62.801 63.100 0.023 0.000 0.794 423 P CB 1.537 33.223 31.700 -0.023 0.000 0.955 424 S N 1.619 117.327 115.700 0.014 0.000 2.600 424 S HA 0.034 4.504 4.470 -0.000 0.000 0.265 424 S C 1.266 175.861 174.600 -0.009 0.000 1.325 424 S CA -0.636 57.570 58.200 0.009 0.000 1.002 424 S CB 0.312 63.517 63.200 0.008 0.000 0.921 424 S HN 0.397 nan 8.310 nan 0.000 0.554 425 L N 0.917 122.138 121.223 -0.003 0.000 2.042 425 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 425 L C 2.544 179.396 176.870 -0.030 0.000 1.076 425 L CA 2.234 57.064 54.840 -0.016 0.000 0.749 425 L CB -0.986 41.073 42.059 0.000 0.000 0.893 425 L HN 1.002 nan 8.230 nan 0.000 0.432 426 E N -0.995 119.198 120.200 -0.012 0.000 2.106 426 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 426 E C 1.708 178.299 176.600 -0.016 0.000 0.984 426 E CA 1.103 57.502 56.400 -0.001 0.000 0.806 426 E CB 0.022 29.729 29.700 0.013 0.000 0.750 426 E HN 0.536 nan 8.360 nan 0.000 0.458 427 D N 0.087 120.470 120.400 -0.029 0.000 2.116 427 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 427 D C 1.812 178.047 176.300 -0.108 0.000 0.998 427 D CA 1.132 55.103 54.000 -0.050 0.000 0.836 427 D CB -0.074 40.700 40.800 -0.043 0.000 0.951 427 D HN 0.247 nan 8.370 nan 0.000 0.449 428 M N 0.280 119.796 119.600 -0.139 0.000 2.156 428 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 428 M C 2.161 178.314 176.300 -0.245 0.000 1.067 428 M CA 1.124 56.280 55.300 -0.241 0.000 1.131 428 M CB -0.944 31.527 32.600 -0.216 0.000 1.368 428 M HN 0.066 nan 8.290 nan 0.000 0.416 429 Q N -0.155 119.540 119.800 -0.175 0.000 2.061 429 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 429 Q C 2.005 177.835 176.000 -0.282 0.000 0.984 429 Q CA 1.918 57.580 55.803 -0.235 0.000 0.846 429 Q CB -0.162 28.488 28.738 -0.145 0.000 0.902 429 Q HN 0.410 nan 8.270 nan 0.000 0.421 430 E N 0.349 120.505 120.200 -0.073 0.000 2.031 430 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 430 E C 1.830 178.404 176.600 -0.043 0.000 0.994 430 E CA 1.236 57.684 56.400 0.079 0.000 0.800 430 E CB -0.451 29.295 29.700 0.075 0.000 0.752 430 E HN 0.172 nan 8.360 nan 0.000 0.447 431 V N -0.720 119.117 119.914 -0.130 0.000 2.358 431 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 431 V C 2.073 178.056 176.094 -0.186 0.000 1.047 431 V CA 1.760 63.967 62.300 -0.156 0.000 1.035 431 V CB 0.083 31.780 31.823 -0.210 0.000 0.658 431 V HN 0.276 nan 8.190 nan 0.000 0.452 432 V N -1.162 118.587 119.914 -0.275 0.000 2.575 432 V HA -0.009 4.111 4.120 -0.000 0.000 0.242 432 V C 2.245 178.259 176.094 -0.134 0.000 1.045 432 V CA 1.508 63.677 62.300 -0.220 0.000 1.065 432 V CB 0.763 32.403 31.823 -0.306 0.000 0.717 432 V HN 0.377 nan 8.190 nan 0.000 0.467 433 V N -0.121 119.658 119.914 -0.224 0.000 2.341 433 V HA -0.130 3.990 4.120 -0.000 0.000 0.240 433 V C 2.193 178.163 176.094 -0.206 0.000 1.035 433 V CA 1.941 64.101 62.300 -0.233 0.000 1.033 433 V CB -0.719 30.845 31.823 -0.431 0.000 0.678 433 V HN 0.614 nan 8.190 nan 0.000 0.464 434 H N 0.035 119.077 119.070 -0.047 0.000 2.384 434 H HA 0.052 4.608 4.556 -0.000 0.000 0.300 434 H C 2.091 177.382 175.328 -0.061 0.000 1.057 434 H CA 1.052 57.070 56.048 -0.050 0.000 1.370 434 H CB 0.142 29.877 29.762 -0.045 0.000 1.417 434 H HN 0.258 nan 8.280 nan 0.000 0.527 435 K N 0.637 121.061 120.400 0.039 0.000 2.400 435 K HA 0.026 4.346 4.320 -0.000 0.000 0.194 435 K C 0.090 176.668 176.600 -0.037 0.000 1.033 435 K CA 0.169 56.453 56.287 -0.004 0.000 1.021 435 K CB 0.463 32.956 32.500 -0.012 0.000 0.808 435 K HN 0.145 nan 8.250 nan 0.000 0.505 436 K N 1.399 121.767 120.400 -0.054 0.000 3.035 436 K HA -0.192 4.128 4.320 -0.000 0.000 0.262 436 K C -0.791 175.777 176.600 -0.054 0.000 1.024 436 K CA 0.826 57.079 56.287 -0.057 0.000 0.748 436 K CB -1.148 31.295 32.500 -0.094 0.000 1.247 436 K HN 0.168 nan 8.250 nan 0.000 0.482 437 K N 1.144 121.513 120.400 -0.050 0.000 2.118 437 K HA 0.357 4.677 4.320 -0.000 0.000 0.264 437 K C 0.528 177.069 176.600 -0.097 0.000 1.000 437 K CA -0.586 55.663 56.287 -0.063 0.000 0.929 437 K CB 1.014 33.498 32.500 -0.026 0.000 1.021 437 K HN 0.038 nan 8.250 nan 0.000 0.463 438 R N 0.914 121.218 120.500 -0.326 0.000 2.867 438 R HA 0.438 4.778 4.340 -0.000 0.000 0.268 438 R C -2.597 173.169 176.300 -0.890 0.000 1.014 438 R CA -2.354 53.241 56.100 -0.842 0.000 0.946 438 R CB 0.405 29.798 30.300 -1.511 0.000 1.208 438 R HN 0.423 nan 8.270 nan 0.000 0.477 439 P HA 0.019 nan 4.420 nan 0.000 0.267 439 P C -0.306 176.682 177.300 -0.519 0.000 1.200 439 P CA -0.140 62.227 63.100 -1.222 0.000 0.772 439 P CB 0.424 30.718 31.700 -2.343 0.000 0.855 440 V N 4.673 124.466 119.914 -0.201 0.000 2.508 440 V HA 0.015 4.135 4.120 -0.000 0.000 0.281 440 V C 0.612 176.734 176.094 0.048 0.000 1.041 440 V CA 0.115 62.379 62.300 -0.060 0.000 1.016 440 V CB -0.021 31.743 31.823 -0.098 0.000 0.984 440 V HN 0.331 nan 8.190 nan 0.000 0.478 441 L N 7.250 128.483 121.223 0.017 0.000 2.282 441 L HA 0.409 4.749 4.340 -0.000 0.000 0.287 441 L C 0.772 177.334 176.870 -0.514 0.000 1.075 441 L CA -0.162 54.600 54.840 -0.130 0.000 0.839 441 L CB 0.141 42.290 42.059 0.149 0.000 1.219 441 L HN 0.560 nan 8.230 nan 0.000 0.434 442 R N 1.768 121.479 120.500 -1.314 0.000 2.537 442 R HA 0.010 4.350 4.340 -0.000 0.000 0.280 442 R C 0.367 176.273 176.300 -0.657 0.000 1.058 442 R CA -0.638 54.802 56.100 -1.100 0.000 1.057 442 R CB 0.946 30.176 30.300 -1.783 0.000 0.973 442 R HN 0.505 nan 8.270 nan 0.000 0.438 443 D N 1.958 122.175 120.400 -0.304 0.000 2.149 443 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 443 D C 1.715 178.007 176.300 -0.014 0.000 0.990 443 D CA 1.691 55.630 54.000 -0.101 0.000 0.839 443 D CB -0.136 40.650 40.800 -0.022 0.000 0.948 443 D HN 0.684 nan 8.370 nan 0.000 0.460 444 Y N -1.311 118.965 120.300 -0.040 0.000 2.497 444 Y HA -0.097 4.453 4.550 -0.000 0.000 0.292 444 Y C 1.625 177.651 175.900 0.211 0.000 1.137 444 Y CA 0.240 58.379 58.100 0.064 0.000 1.285 444 Y CB -0.954 37.543 38.460 0.062 0.000 0.991 444 Y HN -0.070 nan 8.280 nan 0.000 0.556 445 W N 1.491 122.638 121.300 -0.255 0.000 2.525 445 W HA 0.020 4.680 4.660 0.000 0.000 0.259 445 W C 1.149 177.631 176.519 -0.062 0.000 1.253 445 W CA 0.584 57.822 57.345 -0.179 0.000 1.262 445 W CB -0.657 28.667 29.460 -0.226 0.000 1.122 445 W HN 0.354 nan 8.180 nan 0.000 0.607 446 Q N -0.205 119.707 119.800 0.187 0.000 2.179 446 Q HA -0.018 4.322 4.340 -0.000 0.000 0.213 446 Q C 2.101 178.150 176.000 0.083 0.000 0.833 446 Q CA 0.047 55.921 55.803 0.119 0.000 0.990 446 Q CB 0.575 29.366 28.738 0.087 0.000 1.132 446 Q HN -0.004 nan 8.270 nan 0.000 0.493 447 K N 0.444 120.907 120.400 0.104 0.000 2.009 447 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 447 K C 0.755 177.373 176.600 0.029 0.000 1.049 447 K CA 1.007 57.335 56.287 0.068 0.000 0.929 447 K CB -0.543 32.011 32.500 0.090 0.000 0.714 447 K HN 0.491 nan 8.250 nan 0.000 0.440 448 H N 0.132 119.150 119.070 -0.086 0.000 3.046 448 H HA 0.261 4.817 4.556 -0.000 0.000 0.303 448 H C 1.443 176.641 175.328 -0.216 0.000 1.002 448 H CA 0.480 56.407 56.048 -0.202 0.000 1.460 448 H CB 1.137 30.710 29.762 -0.315 0.000 1.493 448 H HN 0.395 nan 8.280 nan 0.000 0.559 449 A N 5.011 127.624 122.820 -0.344 0.000 1.903 449 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 449 A C 2.471 179.980 177.584 -0.126 0.000 1.191 449 A CA 1.875 53.786 52.037 -0.209 0.000 0.638 449 A CB -1.119 17.741 19.000 -0.233 0.000 0.823 449 A HN 0.850 nan 8.150 nan 0.000 0.451 450 G N -1.272 107.404 108.800 -0.206 0.000 2.414 450 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 450 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 450 G C 1.537 176.448 174.900 0.019 0.000 1.188 450 G CA 1.119 46.173 45.100 -0.076 0.000 0.783 450 G HN 0.345 nan 8.290 nan 0.000 0.537 451 M N 1.230 120.721 119.600 -0.182 0.000 2.144 451 M HA -0.079 4.401 4.480 -0.000 0.000 0.260 451 M C 2.984 179.338 176.300 0.089 0.000 1.067 451 M CA 1.412 56.714 55.300 0.004 0.000 1.095 451 M CB -1.034 31.515 32.600 -0.085 0.000 1.365 451 M HN 0.349 nan 8.290 nan 0.000 0.406 452 A N -0.016 122.840 122.820 0.060 0.000 1.877 452 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 452 A C 2.260 179.881 177.584 0.061 0.000 1.186 452 A CA 1.895 53.967 52.037 0.058 0.000 0.620 452 A CB -0.682 18.334 19.000 0.027 0.000 0.822 452 A HN 0.529 nan 8.150 nan 0.000 0.443 453 M N -1.066 118.576 119.600 0.070 0.000 2.229 453 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 453 M C 1.970 178.318 176.300 0.080 0.000 1.063 453 M CA 1.568 56.912 55.300 0.073 0.000 1.114 453 M CB -0.157 32.496 32.600 0.088 0.000 1.387 453 M HN 0.401 nan 8.290 nan 0.000 0.420 454 L N 0.294 121.595 121.223 0.130 0.000 1.994 454 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 454 L C 2.275 179.165 176.870 0.033 0.000 1.071 454 L CA 1.977 56.880 54.840 0.104 0.000 0.745 454 L CB -1.057 41.109 42.059 0.179 0.000 0.892 454 L HN 0.443 nan 8.230 nan 0.000 0.431 455 C N -0.180 119.156 119.300 0.061 0.000 2.413 455 C HA -0.149 4.311 4.460 -0.000 0.000 0.276 455 C C 2.540 177.507 174.990 -0.039 0.000 1.248 455 C CA 0.972 60.013 59.018 0.037 0.000 1.742 455 C CB -1.083 26.727 27.740 0.117 0.000 2.017 455 C HN 0.603 nan 8.230 nan 0.000 0.481 456 E N 0.445 120.638 120.200 -0.012 0.000 2.051 456 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 456 E C 2.150 178.708 176.600 -0.071 0.000 0.991 456 E CA 1.846 58.230 56.400 -0.027 0.000 0.799 456 E CB -0.308 29.393 29.700 0.002 0.000 0.748 456 E HN 0.618 nan 8.360 nan 0.000 0.449 457 T N 1.368 115.884 114.554 -0.062 0.000 2.684 457 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 457 T C 1.983 176.573 174.700 -0.185 0.000 1.036 457 T CA 1.048 63.097 62.100 -0.084 0.000 1.148 457 T CB -0.251 68.590 68.868 -0.045 0.000 0.863 457 T HN 0.100 nan 8.240 nan 0.000 0.436 458 I N 0.894 121.300 120.570 -0.274 0.000 2.163 458 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 458 I C 2.779 178.321 176.117 -0.958 0.000 1.085 458 I CA 1.424 62.385 61.300 -0.565 0.000 1.347 458 I CB -0.358 37.288 38.000 -0.590 0.000 1.044 458 I HN 0.303 nan 8.210 nan 0.000 0.408 459 E N 0.509 120.288 120.200 -0.701 0.000 2.077 459 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 459 E C 2.073 178.527 176.600 -0.243 0.000 0.989 459 E CA 1.307 57.387 56.400 -0.533 0.000 0.800 459 E CB -0.111 29.529 29.700 -0.099 0.000 0.746 459 E HN 0.564 nan 8.360 nan 0.000 0.452 460 E N -0.055 120.054 120.200 -0.151 0.000 2.150 460 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 460 E C 2.179 178.770 176.600 -0.015 0.000 0.985 460 E CA 0.681 57.060 56.400 -0.034 0.000 0.814 460 E CB -0.064 29.623 29.700 -0.021 0.000 0.752 460 E HN 0.270 nan 8.360 nan 0.000 0.466 461 C N 0.697 119.935 119.300 -0.103 0.000 2.440 461 C HA -0.106 4.354 4.460 -0.000 0.000 0.278 461 C C 1.960 177.025 174.990 0.124 0.000 1.295 461 C CA 0.484 59.492 59.018 -0.017 0.000 1.738 461 C CB -1.063 26.630 27.740 -0.078 0.000 1.987 461 C HN 0.703 nan 8.230 nan 0.000 0.492 462 W N 0.806 122.101 121.300 -0.008 0.000 3.223 462 W HA 0.405 5.065 4.660 -0.000 0.000 0.389 462 W C -0.113 176.500 176.519 0.157 0.000 1.118 462 W CA -1.772 55.550 57.345 -0.039 0.000 1.902 462 W CB -1.531 27.729 29.460 -0.332 0.000 1.094 462 W HN 0.039 nan 8.180 nan 0.000 0.666 463 D N 1.769 122.448 120.400 0.465 0.000 2.629 463 D HA -0.227 4.413 4.640 -0.000 0.000 0.228 463 D C 1.356 177.850 176.300 0.323 0.000 1.127 463 D CA 1.018 55.231 54.000 0.355 0.000 0.855 463 D CB 0.660 41.592 40.800 0.220 0.000 1.180 463 D HN 0.342 nan 8.370 nan 0.000 0.484 464 H N 2.589 121.771 119.070 0.187 0.000 2.390 464 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 464 H C 0.093 175.470 175.328 0.082 0.000 1.106 464 H CA 1.651 57.766 56.048 0.111 0.000 1.297 464 H CB 0.151 29.952 29.762 0.064 0.000 1.375 464 H HN 0.301 nan 8.280 nan 0.000 0.509 465 D N -0.344 120.139 120.400 0.137 0.000 2.338 465 D HA 0.107 4.747 4.640 -0.000 0.000 0.255 465 D C 1.081 177.401 176.300 0.034 0.000 1.237 465 D CA 0.577 54.612 54.000 0.058 0.000 0.883 465 D CB 0.761 41.618 40.800 0.096 0.000 1.087 465 D HN 0.486 nan 8.370 nan 0.000 0.485 466 A N 4.448 127.253 122.820 -0.024 0.000 1.908 466 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 466 A C 1.845 179.435 177.584 0.010 0.000 1.181 466 A CA 1.317 53.345 52.037 -0.014 0.000 0.627 466 A CB -0.388 18.572 19.000 -0.067 0.000 0.818 466 A HN 0.727 nan 8.150 nan 0.000 0.445 467 E N -0.488 119.717 120.200 0.009 0.000 2.265 467 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 467 E C 1.998 178.615 176.600 0.029 0.000 0.996 467 E CA 0.679 57.087 56.400 0.014 0.000 0.832 467 E CB -0.197 29.511 29.700 0.013 0.000 0.756 467 E HN 0.650 nan 8.360 nan 0.000 0.491 468 A N 1.122 123.969 122.820 0.045 0.000 2.123 468 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 468 A C 0.932 178.551 177.584 0.059 0.000 1.152 468 A CA 0.080 52.150 52.037 0.055 0.000 0.728 468 A CB 0.001 19.046 19.000 0.074 0.000 0.814 468 A HN 0.021 nan 8.150 nan 0.000 0.464 469 R N -0.148 120.392 120.500 0.066 0.000 2.543 469 R HA 0.391 4.731 4.340 -0.000 0.000 0.277 469 R C -0.569 175.763 176.300 0.054 0.000 1.074 469 R CA -0.388 55.757 56.100 0.074 0.000 1.076 469 R CB 0.422 30.783 30.300 0.101 0.000 0.993 469 R HN 0.325 nan 8.270 nan 0.000 0.459 470 L N 1.803 123.053 121.223 0.045 0.000 2.483 470 L HA -0.019 4.321 4.340 -0.000 0.000 0.276 470 L C 1.048 177.949 176.870 0.053 0.000 1.213 470 L CA 0.164 55.026 54.840 0.037 0.000 0.843 470 L CB 0.479 42.550 42.059 0.021 0.000 1.107 470 L HN 0.774 nan 8.230 nan 0.000 0.487 471 S N 1.660 117.391 115.700 0.051 0.000 2.624 471 S HA 0.350 4.820 4.470 -0.000 0.000 0.263 471 S C 1.063 175.708 174.600 0.074 0.000 1.287 471 S CA -0.238 58.007 58.200 0.075 0.000 0.990 471 S CB 1.481 64.719 63.200 0.063 0.000 0.950 471 S HN 0.688 nan 8.310 nan 0.000 0.561 472 A N 1.650 124.535 122.820 0.108 0.000 1.908 472 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 472 A C 2.208 179.806 177.584 0.024 0.000 1.181 472 A CA 1.806 53.867 52.037 0.040 0.000 0.627 472 A CB -1.870 17.114 19.000 -0.026 0.000 0.818 472 A HN 1.179 nan 8.150 nan 0.000 0.445 473 G N -1.042 107.784 108.800 0.044 0.000 2.422 473 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 473 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 473 G C 1.559 176.474 174.900 0.025 0.000 1.146 473 G CA 1.281 46.401 45.100 0.034 0.000 0.769 473 G HN 0.531 nan 8.290 nan 0.000 0.547 474 C N -0.115 119.202 119.300 0.028 0.000 2.429 474 C HA 0.000 4.460 4.460 -0.000 0.000 0.277 474 C C 3.035 178.032 174.990 0.012 0.000 1.262 474 C CA 0.617 59.647 59.018 0.021 0.000 1.733 474 C CB -0.907 26.848 27.740 0.023 0.000 2.010 474 C HN 0.286 nan 8.230 nan 0.000 0.483 475 V N 1.318 121.236 119.914 0.007 0.000 2.407 475 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 475 V C 2.627 178.713 176.094 -0.013 0.000 1.055 475 V CA 2.387 64.683 62.300 -0.007 0.000 1.049 475 V CB -1.366 30.448 31.823 -0.015 0.000 0.662 475 V HN 0.672 nan 8.190 nan 0.000 0.455 476 G N -0.863 107.931 108.800 -0.011 0.000 2.408 476 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 476 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 476 G C 1.502 176.399 174.900 -0.005 0.000 1.150 476 G CA 0.888 45.979 45.100 -0.015 0.000 0.776 476 G HN 0.578 nan 8.290 nan 0.000 0.542 477 E N 0.122 120.326 120.200 0.006 0.000 2.051 477 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 477 E C 2.663 179.271 176.600 0.013 0.000 0.991 477 E CA 0.693 57.100 56.400 0.012 0.000 0.799 477 E CB -0.009 29.701 29.700 0.016 0.000 0.748 477 E HN 0.122 nan 8.360 nan 0.000 0.449 478 R N 0.255 120.762 120.500 0.012 0.000 2.096 478 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 478 R C 2.401 178.716 176.300 0.025 0.000 1.127 478 R CA 1.075 57.187 56.100 0.019 0.000 0.968 478 R CB -0.652 29.655 30.300 0.012 0.000 0.861 478 R HN 0.399 nan 8.270 nan 0.000 0.440 479 I N 0.257 120.828 120.570 0.003 0.000 2.439 479 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 479 I C 1.994 178.110 176.117 -0.003 0.000 1.139 479 I CA 1.176 62.468 61.300 -0.014 0.000 1.438 479 I CB -0.383 37.581 38.000 -0.059 0.000 1.085 479 I HN 0.103 nan 8.210 nan 0.000 0.427 480 T N 0.077 114.633 114.554 0.002 0.000 2.674 480 T HA -0.242 4.108 4.350 -0.000 0.000 0.265 480 T C 1.888 176.612 174.700 0.040 0.000 1.039 480 T CA 1.388 63.497 62.100 0.015 0.000 1.150 480 T CB -0.305 68.570 68.868 0.013 0.000 0.864 480 T HN 0.371 nan 8.240 nan 0.000 0.427 481 Q N 0.150 119.976 119.800 0.043 0.000 2.096 481 Q HA -0.073 4.266 4.340 -0.000 0.000 0.204 481 Q C 2.346 178.398 176.000 0.087 0.000 0.982 481 Q CA 1.391 57.226 55.803 0.054 0.000 0.850 481 Q CB -0.321 28.443 28.738 0.043 0.000 0.901 481 Q HN 0.465 nan 8.270 nan 0.000 0.422 482 M N 0.371 120.041 119.600 0.117 0.000 2.106 482 M HA -0.264 4.216 4.480 -0.000 0.000 0.259 482 M C 1.222 177.705 176.300 0.306 0.000 1.068 482 M CA 1.637 57.072 55.300 0.225 0.000 1.100 482 M CB 0.126 32.869 32.600 0.237 0.000 1.351 482 M HN 0.114 nan 8.290 nan 0.000 0.404 483 Q N 0.287 120.205 119.800 0.196 0.000 2.408 483 Q HA 0.050 4.390 4.340 -0.000 0.000 0.214 483 Q C -0.477 175.623 176.000 0.165 0.000 0.957 483 Q CA 0.300 56.218 55.803 0.192 0.000 0.965 483 Q CB 0.076 28.855 28.738 0.069 0.000 0.991 483 Q HN 0.425 nan 8.270 nan 0.000 0.505 484 R N 0.000 120.590 120.500 0.150 0.000 2.786 484 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 484 R CA 0.000 56.152 56.100 0.087 0.000 0.921 484 R CB 0.000 30.337 30.300 0.061 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535