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 2pf4_1_H DATA FIRST_RESID 1 DATA SEQUENCE MDKVLNREES LQLMDLLGLE RSAWGNIPLM RKAYLKKCKE FXXXXXXXXX DATA SEQUENCE KMKKMNTLYK KMEDGVKYAH QPDXXXXXXX XXXXXXXXXX XXXAIYCKQW DATA SEQUENCE PECVKKMSTN CICLLCLLRM KHENRKLYRK DPLVWVDCYC FDCFRMWFGL DATA SEQUENCE DLCEGTLLLW CDIIGQTTYR DL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.015 176.300 -0.475 0.000 1.140 1 M CA 0.000 54.835 55.300 -0.774 0.000 0.988 1 M CB 0.000 31.845 32.600 -1.258 0.000 1.302 2 D N 0.365 120.539 120.400 -0.376 0.000 2.911 2 D HA -0.213 4.436 4.640 0.016 0.000 0.227 2 D C -0.209 176.111 176.300 0.034 0.000 1.164 2 D CA 1.970 55.973 54.000 0.006 0.000 0.782 2 D CB -0.449 40.385 40.800 0.056 0.000 1.094 2 D HN 0.559 nan 8.370 nan 0.000 0.425 3 K N -1.399 119.018 120.400 0.027 0.000 2.635 3 K HA 0.091 4.421 4.320 0.016 0.000 0.119 3 K C -0.805 175.787 176.600 -0.014 0.000 1.395 3 K CA 0.459 56.751 56.287 0.010 0.000 1.042 3 K CB 0.289 32.773 32.500 -0.027 0.000 1.345 3 K HN 0.253 nan 8.250 nan 0.000 0.366 4 V N 0.071 120.008 119.914 0.038 0.000 2.334 4 V HA 0.641 4.770 4.120 0.016 0.000 0.281 4 V C 0.198 176.365 176.094 0.122 0.000 1.016 4 V CA -0.755 61.568 62.300 0.038 0.000 0.832 4 V CB 0.622 32.449 31.823 0.005 0.000 0.999 4 V HN 0.141 nan 8.190 nan 0.000 0.439 5 L N 2.291 123.545 121.223 0.051 0.000 7.971 5 L HA -0.116 4.234 4.340 0.016 0.000 0.065 5 L C -0.079 176.836 176.870 0.074 0.000 1.248 5 L CA 1.771 56.634 54.840 0.039 0.000 1.372 5 L CB -1.319 40.746 42.059 0.011 0.000 2.954 5 L HN 1.584 nan 8.230 nan 0.000 1.217 6 N N -2.866 115.852 118.700 0.030 0.000 3.185 6 N HA 0.535 5.284 4.740 0.016 0.000 0.238 6 N C 0.195 175.660 175.510 -0.076 0.000 1.451 6 N CA -0.191 52.891 53.050 0.054 0.000 0.888 6 N CB 0.964 39.480 38.487 0.049 0.000 1.413 6 N HN 0.618 nan 8.380 nan 0.000 0.511 7 R N 0.184 120.658 120.500 -0.043 0.000 2.313 7 R HA -0.351 3.999 4.340 0.016 0.000 0.210 7 R C 1.088 177.266 176.300 -0.202 0.000 1.096 7 R CA 3.057 59.087 56.100 -0.117 0.000 0.681 7 R CB -1.179 29.102 30.300 -0.032 0.000 0.918 7 R HN 0.832 nan 8.270 nan 0.000 0.333 8 E N -0.785 119.340 120.200 -0.125 0.000 2.072 8 E HA -0.134 4.225 4.350 0.016 0.000 0.191 8 E C 1.950 178.466 176.600 -0.139 0.000 0.985 8 E CA 1.766 58.097 56.400 -0.114 0.000 0.801 8 E CB -0.038 29.622 29.700 -0.067 0.000 0.750 8 E HN 0.553 nan 8.360 nan 0.000 0.452 9 E N -0.136 119.981 120.200 -0.139 0.000 2.216 9 E HA -0.027 4.332 4.350 0.016 0.000 0.192 9 E C 1.862 178.333 176.600 -0.215 0.000 0.988 9 E CA 0.861 57.184 56.400 -0.128 0.000 0.834 9 E CB -0.033 29.617 29.700 -0.083 0.000 0.772 9 E HN 0.026 nan 8.360 nan 0.000 0.479 10 S N 0.719 116.189 115.700 -0.385 0.000 2.368 10 S HA -0.066 4.414 4.470 0.016 0.000 0.224 10 S C 1.920 176.150 174.600 -0.616 0.000 1.029 10 S CA 0.838 58.573 58.200 -0.775 0.000 0.988 10 S CB -0.211 62.059 63.200 -1.551 0.000 0.838 10 S HN 0.136 nan 8.310 nan 0.000 0.462 11 L N 1.263 122.237 121.223 -0.414 0.000 2.044 11 L HA -0.073 4.276 4.340 0.016 0.000 0.205 11 L C 2.809 179.600 176.870 -0.131 0.000 1.075 11 L CA 1.071 55.773 54.840 -0.230 0.000 0.747 11 L CB -0.588 41.375 42.059 -0.160 0.000 0.903 11 L HN 0.270 nan 8.230 nan 0.000 0.435 12 Q N -0.006 119.725 119.800 -0.115 0.000 2.062 12 Q HA -0.306 4.043 4.340 0.016 0.000 0.209 12 Q C 2.373 178.355 176.000 -0.029 0.000 0.996 12 Q CA 2.123 57.891 55.803 -0.058 0.000 0.859 12 Q CB -0.425 28.283 28.738 -0.051 0.000 0.920 12 Q HN 0.457 nan 8.270 nan 0.000 0.415 13 L N -0.323 120.879 121.223 -0.035 0.000 2.012 13 L HA -0.254 4.095 4.340 0.016 0.000 0.210 13 L C 2.397 179.297 176.870 0.050 0.000 1.073 13 L CA 1.236 56.092 54.840 0.028 0.000 0.748 13 L CB -0.081 41.995 42.059 0.029 0.000 0.891 13 L HN 0.336 nan 8.230 nan 0.000 0.431 14 M N -0.240 119.367 119.600 0.012 0.000 2.229 14 M HA -0.203 4.287 4.480 0.016 0.000 0.264 14 M C 1.528 177.859 176.300 0.051 0.000 1.063 14 M CA 1.626 56.958 55.300 0.053 0.000 1.114 14 M CB -0.433 32.189 32.600 0.036 0.000 1.387 14 M HN 0.228 nan 8.290 nan 0.000 0.420 15 D N -0.269 120.144 120.400 0.021 0.000 2.078 15 D HA -0.098 4.551 4.640 0.016 0.000 0.193 15 D C 1.621 177.939 176.300 0.029 0.000 0.990 15 D CA 1.315 55.328 54.000 0.021 0.000 0.827 15 D CB -0.405 40.397 40.800 0.004 0.000 0.975 15 D HN 0.297 nan 8.370 nan 0.000 0.451 16 L N 0.216 121.458 121.223 0.031 0.000 2.749 16 L HA -0.063 4.287 4.340 0.016 0.000 0.245 16 L C 1.317 178.216 176.870 0.048 0.000 1.156 16 L CA 0.035 54.896 54.840 0.034 0.000 0.890 16 L CB 0.072 42.154 42.059 0.038 0.000 1.036 16 L HN 0.035 nan 8.230 nan 0.000 0.441 17 L N -1.186 120.075 121.223 0.064 0.000 2.840 17 L HA 0.362 4.712 4.340 0.016 0.000 0.249 17 L C 1.204 178.113 176.870 0.064 0.000 1.119 17 L CA 0.595 55.483 54.840 0.081 0.000 0.930 17 L CB 0.500 42.645 42.059 0.142 0.000 1.295 17 L HN 0.129 nan 8.230 nan 0.000 0.534 18 G N 1.228 110.062 108.800 0.056 0.000 2.326 18 G HA2 -0.227 3.743 3.960 0.016 0.000 0.286 18 G HA3 -0.227 3.743 3.960 0.016 0.000 0.286 18 G C -0.280 174.661 174.900 0.068 0.000 1.096 18 G CA 0.453 45.582 45.100 0.049 0.000 1.003 18 G HN 0.202 nan 8.290 nan 0.000 0.503 19 L N -0.796 120.478 121.223 0.085 0.000 2.362 19 L HA 0.513 4.863 4.340 0.016 0.000 0.271 19 L C 0.545 177.477 176.870 0.104 0.000 1.002 19 L CA -1.273 53.631 54.840 0.107 0.000 0.818 19 L CB 1.805 43.951 42.059 0.146 0.000 1.298 19 L HN 0.197 nan 8.230 nan 0.000 0.420 20 E N 2.421 122.686 120.200 0.107 0.000 2.729 20 E HA -0.106 4.254 4.350 0.016 0.000 0.246 20 E C 0.517 177.193 176.600 0.128 0.000 0.984 20 E CA 0.271 56.733 56.400 0.103 0.000 0.951 20 E CB 0.357 30.119 29.700 0.104 0.000 0.914 20 E HN 0.294 nan 8.360 nan 0.000 0.509 21 R N 2.601 123.164 120.500 0.104 0.000 3.457 21 R HA -0.001 4.349 4.340 0.016 0.000 0.218 21 R C 0.226 176.617 176.300 0.151 0.000 1.833 21 R CA 0.727 56.893 56.100 0.109 0.000 1.554 21 R CB -0.513 29.823 30.300 0.060 0.000 1.143 21 R HN 0.361 nan 8.270 nan 0.000 0.557 22 S N -2.494 113.326 115.700 0.200 0.000 2.820 22 S HA 0.212 4.692 4.470 0.016 0.000 0.265 22 S C 1.233 176.032 174.600 0.332 0.000 1.043 22 S CA -0.043 58.295 58.200 0.230 0.000 1.245 22 S CB 0.777 64.070 63.200 0.156 0.000 1.187 22 S HN 0.308 nan 8.310 nan 0.000 0.673 23 A N 0.639 123.671 122.820 0.352 0.000 2.278 23 A HA 0.317 4.647 4.320 0.016 0.000 0.212 23 A C 0.373 178.273 177.584 0.526 0.000 1.213 23 A CA -0.470 51.832 52.037 0.442 0.000 0.840 23 A CB -0.863 18.331 19.000 0.323 0.000 0.866 23 A HN 0.679 nan 8.150 nan 0.000 0.489 24 W N 1.020 122.484 121.300 0.272 0.000 2.879 24 W HA 0.342 5.012 4.660 0.017 0.000 0.388 24 W C 0.881 177.607 176.519 0.345 0.000 1.315 24 W CA 1.013 58.512 57.345 0.258 0.000 1.400 24 W CB -0.709 28.874 29.460 0.205 0.000 1.537 24 W HN 0.491 nan 8.180 nan 0.000 0.554 25 G N 4.350 113.328 108.800 0.295 0.000 2.738 25 G HA2 -0.259 3.711 3.960 0.016 0.000 0.195 25 G HA3 -0.259 3.711 3.960 0.016 0.000 0.195 25 G C 0.249 175.457 174.900 0.513 0.000 1.001 25 G CA -0.274 44.895 45.100 0.115 0.000 0.759 25 G HN 0.492 nan 8.290 nan 0.000 0.494 26 N N 2.394 121.455 118.700 0.603 0.000 2.968 26 N HA 0.237 4.987 4.740 0.016 0.000 0.271 26 N C 1.949 177.674 175.510 0.358 0.000 1.174 26 N CA -0.483 52.905 53.050 0.564 0.000 1.096 26 N CB -0.223 38.558 38.487 0.490 0.000 1.403 26 N HN 0.238 nan 8.380 nan 0.000 0.522 27 I N 2.183 122.924 120.570 0.285 0.000 2.113 27 I HA -0.211 3.968 4.170 0.016 0.000 0.242 27 I C -0.698 175.529 176.117 0.184 0.000 1.064 27 I CA 1.401 62.809 61.300 0.180 0.000 1.320 27 I CB -2.373 35.687 38.000 0.099 0.000 1.028 27 I HN 0.329 nan 8.210 nan 0.000 0.406 28 P HA -0.108 nan 4.420 nan 0.000 0.222 28 P C 2.111 179.504 177.300 0.154 0.000 1.147 28 P CA 0.944 64.132 63.100 0.146 0.000 0.790 28 P CB 0.033 31.805 31.700 0.120 0.000 0.780 29 L N -1.580 119.753 121.223 0.185 0.000 2.068 29 L HA -0.002 4.347 4.340 0.016 0.000 0.204 29 L C 2.313 179.298 176.870 0.192 0.000 1.076 29 L CA 1.732 56.677 54.840 0.176 0.000 0.753 29 L CB -0.838 41.336 42.059 0.191 0.000 0.910 29 L HN -0.153 nan 8.230 nan 0.000 0.439 30 M N -1.325 118.413 119.600 0.230 0.000 2.159 30 M HA -0.211 4.279 4.480 0.016 0.000 0.263 30 M C 2.333 178.808 176.300 0.291 0.000 1.063 30 M CA 1.509 56.968 55.300 0.264 0.000 1.110 30 M CB -0.351 32.421 32.600 0.287 0.000 1.374 30 M HN 0.052 nan 8.290 nan 0.000 0.411 31 R N 1.449 122.101 120.500 0.254 0.000 2.148 31 R HA -0.115 4.235 4.340 0.016 0.000 0.227 31 R C 1.742 178.164 176.300 0.203 0.000 1.103 31 R CA 1.290 57.541 56.100 0.252 0.000 0.983 31 R CB -0.099 30.310 30.300 0.181 0.000 0.874 31 R HN 0.502 nan 8.270 nan 0.000 0.451 32 K N -2.332 118.167 120.400 0.165 0.000 2.358 32 K HA 0.299 4.629 4.320 0.016 0.000 0.200 32 K C 1.175 177.839 176.600 0.107 0.000 1.030 32 K CA 0.591 56.952 56.287 0.122 0.000 1.097 32 K CB 0.696 33.251 32.500 0.092 0.000 0.862 32 K HN 0.048 nan 8.250 nan 0.000 0.534 33 A N 0.404 123.306 122.820 0.137 0.000 2.218 33 A HA 0.030 4.360 4.320 0.016 0.000 0.209 33 A C 1.469 179.111 177.584 0.097 0.000 1.168 33 A CA 0.098 52.201 52.037 0.110 0.000 0.804 33 A CB -0.488 18.592 19.000 0.134 0.000 0.834 33 A HN 0.513 nan 8.150 nan 0.000 0.482 34 Y N -0.687 119.586 120.300 -0.045 0.000 2.389 34 Y HA 0.145 4.705 4.550 0.017 0.000 0.292 34 Y C 1.487 177.294 175.900 -0.156 0.000 1.117 34 Y CA 0.746 58.733 58.100 -0.189 0.000 1.195 34 Y CB 0.146 38.300 38.460 -0.511 0.000 1.076 34 Y HN 0.171 nan 8.280 nan 0.000 0.548 35 L N 1.135 122.358 121.223 0.001 0.000 2.240 35 L HA -0.054 4.296 4.340 0.016 0.000 0.211 35 L C 2.249 179.070 176.870 -0.082 0.000 1.106 35 L CA 1.462 56.276 54.840 -0.043 0.000 0.793 35 L CB -0.850 41.239 42.059 0.051 0.000 0.927 35 L HN 0.162 nan 8.230 nan 0.000 0.446 36 K N -0.745 119.623 120.400 -0.054 0.000 2.366 36 K HA -0.093 4.237 4.320 0.016 0.000 0.198 36 K C 1.790 178.337 176.600 -0.088 0.000 1.044 36 K CA 0.621 56.879 56.287 -0.049 0.000 0.973 36 K CB 0.313 32.806 32.500 -0.012 0.000 0.767 36 K HN 0.123 nan 8.250 nan 0.000 0.475 37 K N 0.121 120.427 120.400 -0.157 0.000 2.141 37 K HA -0.009 4.321 4.320 0.016 0.000 0.202 37 K C 2.117 178.573 176.600 -0.240 0.000 1.045 37 K CA 1.064 57.237 56.287 -0.189 0.000 0.971 37 K CB -0.143 32.230 32.500 -0.211 0.000 0.795 37 K HN 0.336 nan 8.250 nan 0.000 0.459 38 C N 1.064 120.140 119.300 -0.375 0.000 2.576 38 C HA 0.283 4.752 4.460 0.016 0.000 0.267 38 C C 2.069 176.952 174.990 -0.179 0.000 1.364 38 C CA -0.347 58.484 59.018 -0.312 0.000 1.723 38 C CB -0.872 26.598 27.740 -0.450 0.000 1.778 38 C HN 0.285 nan 8.230 nan 0.000 0.572 39 K N 1.510 121.823 120.400 -0.144 0.000 2.284 39 K HA 0.082 4.411 4.320 0.016 0.000 0.198 39 K C 0.657 177.216 176.600 -0.069 0.000 1.048 39 K CA 0.731 56.967 56.287 -0.085 0.000 0.987 39 K CB 0.093 32.555 32.500 -0.064 0.000 0.800 39 K HN 0.605 nan 8.250 nan 0.000 0.486 40 E N -0.356 119.797 120.200 -0.078 0.000 2.593 40 E HA 0.338 4.698 4.350 0.016 0.000 0.232 40 E C -1.401 175.158 176.600 -0.068 0.000 1.026 40 E CA -0.334 56.030 56.400 -0.060 0.000 0.772 40 E CB 0.450 30.122 29.700 -0.045 0.000 1.310 40 E HN 0.186 nan 8.360 nan 0.000 0.413 52 M N 2.236 121.830 119.600 -0.010 0.000 2.549 52 M HA 0.019 4.508 4.480 0.016 0.000 0.260 52 M C 1.626 177.923 176.300 -0.005 0.000 1.076 52 M CA 2.469 57.757 55.300 -0.020 0.000 1.090 52 M CB -0.900 31.681 32.600 -0.033 0.000 1.418 52 M HN 0.549 nan 8.290 nan 0.000 0.486 53 K N 0.845 121.250 120.400 0.007 0.000 2.067 53 K HA 0.031 4.360 4.320 0.016 0.000 0.203 53 K C 1.610 178.231 176.600 0.035 0.000 1.048 53 K CA 0.577 56.874 56.287 0.018 0.000 0.954 53 K CB -0.293 32.215 32.500 0.013 0.000 0.737 53 K HN 0.201 nan 8.250 nan 0.000 0.444 54 K N 0.889 121.310 120.400 0.035 0.000 2.426 54 K HA 0.098 4.428 4.320 0.016 0.000 0.193 54 K C 1.798 178.444 176.600 0.076 0.000 1.028 54 K CA 0.385 56.700 56.287 0.046 0.000 1.047 54 K CB 0.127 32.645 32.500 0.029 0.000 0.821 54 K HN 0.304 nan 8.250 nan 0.000 0.513 55 M N 0.914 120.563 119.600 0.082 0.000 2.557 55 M HA -0.067 4.422 4.480 0.016 0.000 0.259 55 M C 0.739 177.186 176.300 0.244 0.000 1.086 55 M CA 1.181 56.562 55.300 0.135 0.000 1.096 55 M CB 0.157 32.799 32.600 0.071 0.000 1.424 55 M HN 0.048 nan 8.290 nan 0.000 0.488 56 N N -1.039 117.778 118.700 0.195 0.000 2.482 56 N HA -0.047 4.702 4.740 0.016 0.000 0.179 56 N C 1.594 177.216 175.510 0.186 0.000 1.039 56 N CA 1.329 54.527 53.050 0.247 0.000 0.884 56 N CB -0.092 38.500 38.487 0.175 0.000 1.113 56 N HN 0.303 nan 8.380 nan 0.000 0.440 57 T N 1.803 116.429 114.554 0.120 0.000 2.777 57 T HA 0.013 4.373 4.350 0.016 0.000 0.266 57 T C 1.869 176.611 174.700 0.071 0.000 1.040 57 T CA 0.640 62.788 62.100 0.079 0.000 1.141 57 T CB 0.064 68.962 68.868 0.050 0.000 0.868 57 T HN -0.082 nan 8.240 nan 0.000 0.444 58 L N 0.077 121.351 121.223 0.085 0.000 2.044 58 L HA 0.094 4.444 4.340 0.016 0.000 0.205 58 L C 2.190 179.100 176.870 0.067 0.000 1.075 58 L CA 1.739 56.614 54.840 0.060 0.000 0.747 58 L CB -1.704 40.388 42.059 0.054 0.000 0.903 58 L HN 0.425 nan 8.230 nan 0.000 0.435 59 Y N 1.241 121.550 120.300 0.014 0.000 2.128 59 Y HA -0.297 4.263 4.550 0.017 0.000 0.284 59 Y C 2.607 178.451 175.900 -0.093 0.000 1.154 59 Y CA 1.939 60.015 58.100 -0.040 0.000 1.149 59 Y CB -0.003 38.422 38.460 -0.059 0.000 0.976 59 Y HN 0.101 nan 8.280 nan 0.000 0.505 60 K N 0.122 120.550 120.400 0.047 0.000 2.097 60 K HA -0.224 4.105 4.320 0.016 0.000 0.206 60 K C 2.170 178.707 176.600 -0.105 0.000 1.049 60 K CA 1.624 57.889 56.287 -0.037 0.000 0.933 60 K CB -0.193 32.339 32.500 0.053 0.000 0.717 60 K HN 0.284 nan 8.250 nan 0.000 0.442 61 K N 1.496 121.853 120.400 -0.072 0.000 2.026 61 K HA -0.205 4.125 4.320 0.016 0.000 0.208 61 K C 2.308 178.840 176.600 -0.113 0.000 1.048 61 K CA 1.815 58.059 56.287 -0.072 0.000 0.929 61 K CB -0.087 32.388 32.500 -0.042 0.000 0.713 61 K HN 0.102 nan 8.250 nan 0.000 0.439 62 M N 0.167 119.673 119.600 -0.157 0.000 2.117 62 M HA -0.073 4.417 4.480 0.016 0.000 0.262 62 M C 1.831 177.980 176.300 -0.251 0.000 1.065 62 M CA 2.062 57.258 55.300 -0.175 0.000 1.114 62 M CB -0.564 31.943 32.600 -0.155 0.000 1.361 62 M HN 0.110 nan 8.290 nan 0.000 0.408 63 E N 1.100 121.069 120.200 -0.385 0.000 2.147 63 E HA -0.210 4.149 4.350 0.016 0.000 0.199 63 E C 0.273 176.756 176.600 -0.196 0.000 1.005 63 E CA 1.842 58.032 56.400 -0.350 0.000 0.810 63 E CB -0.215 29.265 29.700 -0.365 0.000 0.736 63 E HN 0.665 nan 8.360 nan 0.000 0.460 64 D N -1.379 118.939 120.400 -0.137 0.000 2.894 64 D HA 0.215 4.864 4.640 0.016 0.000 0.248 64 D C 0.514 176.793 176.300 -0.035 0.000 1.291 64 D CA 0.553 54.514 54.000 -0.064 0.000 0.840 64 D CB 0.774 41.551 40.800 -0.039 0.000 1.044 64 D HN 0.310 nan 8.370 nan 0.000 0.484 65 G N -1.019 107.747 108.800 -0.057 0.000 2.327 65 G HA2 -0.074 3.896 3.960 0.016 0.000 0.193 65 G HA3 -0.074 3.896 3.960 0.016 0.000 0.193 65 G C 1.297 176.174 174.900 -0.038 0.000 1.535 65 G CA -0.014 45.075 45.100 -0.018 0.000 0.598 65 G HN 0.202 nan 8.290 nan 0.000 1.134 66 V N 2.051 121.874 119.914 -0.153 0.000 2.594 66 V HA -0.105 4.025 4.120 0.016 0.000 0.253 66 V C 2.655 178.487 176.094 -0.436 0.000 1.069 66 V CA 2.575 64.698 62.300 -0.295 0.000 1.082 66 V CB 0.016 31.647 31.823 -0.320 0.000 0.680 66 V HN 0.612 nan 8.190 nan 0.000 0.469 67 K N -0.835 119.423 120.400 -0.236 0.000 2.361 67 K HA -0.071 4.259 4.320 0.016 0.000 0.196 67 K C 1.899 178.509 176.600 0.016 0.000 1.039 67 K CA 0.908 57.115 56.287 -0.133 0.000 1.001 67 K CB -0.545 31.911 32.500 -0.074 0.000 0.795 67 K HN 0.404 nan 8.250 nan 0.000 0.495 68 Y N 1.781 122.037 120.300 -0.073 0.000 2.090 68 Y HA 0.103 4.662 4.550 0.015 0.000 0.274 68 Y C 0.887 176.786 175.900 -0.002 0.000 1.110 68 Y CA 1.403 59.483 58.100 -0.033 0.000 1.092 68 Y CB -0.526 37.907 38.460 -0.046 0.000 0.992 68 Y HN 0.069 nan 8.280 nan 0.000 0.479 69 A N -0.177 122.765 122.820 0.203 0.000 2.899 69 A HA 0.213 4.543 4.320 0.016 0.000 0.287 69 A C -0.344 177.328 177.584 0.145 0.000 1.715 69 A CA 0.753 52.849 52.037 0.097 0.000 1.393 69 A CB -1.100 17.945 19.000 0.075 0.000 1.070 69 A HN 0.890 nan 8.150 nan 0.000 0.587 70 H N -0.588 118.432 119.070 -0.083 0.000 1.910 70 H HA 0.183 4.749 4.556 0.016 0.000 0.125 70 H C 1.056 176.343 175.328 -0.068 0.000 0.921 70 H CA 0.915 56.932 56.048 -0.052 0.000 0.489 70 H CB -0.181 29.556 29.762 -0.040 0.000 0.398 70 H HN 0.707 nan 8.280 nan 0.000 0.281 71 Q N 2.339 122.129 119.800 -0.016 0.000 2.293 71 Q HA 0.522 4.871 4.340 0.016 0.000 0.251 71 Q C -2.171 173.765 176.000 -0.107 0.000 0.930 71 Q CA -1.280 54.469 55.803 -0.090 0.000 0.893 71 Q CB -0.492 28.151 28.738 -0.158 0.000 1.215 71 Q HN 0.209 nan 8.270 nan 0.000 0.425 72 P HA 0.013 nan 4.420 nan 0.000 0.282 72 P C -0.761 176.499 177.300 -0.067 0.000 1.294 72 P CA 0.012 63.075 63.100 -0.061 0.000 0.852 72 P CB 0.350 32.019 31.700 -0.051 0.000 1.287 95 I N -3.825 116.670 120.570 -0.124 0.000 2.910 95 I HA 0.283 4.463 4.170 0.016 0.000 0.283 95 I C 0.532 176.684 176.117 0.058 0.000 0.952 95 I CA 0.117 61.377 61.300 -0.067 0.000 2.062 95 I CB -0.514 37.423 38.000 -0.106 0.000 1.798 95 I HN 0.874 nan 8.210 nan 0.000 0.410 96 Y N 1.182 121.538 120.300 0.093 0.000 2.822 96 Y HA -0.382 4.178 4.550 0.016 0.000 0.451 96 Y C 0.705 176.676 175.900 0.119 0.000 1.167 96 Y CA 0.645 58.836 58.100 0.152 0.000 2.436 96 Y CB -1.300 37.243 38.460 0.138 0.000 1.199 96 Y HN 0.459 nan 8.280 nan 0.000 0.647 97 C N 2.559 122.038 119.300 0.299 0.000 2.394 97 C HA 0.332 4.802 4.460 0.016 0.000 0.362 97 C C 1.441 176.503 174.990 0.119 0.000 1.268 97 C CA -0.231 58.870 59.018 0.139 0.000 1.828 97 C CB -0.251 27.530 27.740 0.069 0.000 2.442 97 C HN 0.717 nan 8.230 nan 0.000 0.549 98 K N 2.506 122.958 120.400 0.087 0.000 2.242 98 K HA 0.104 4.434 4.320 0.016 0.000 0.200 98 K C 0.742 177.384 176.600 0.070 0.000 1.050 98 K CA 0.817 57.149 56.287 0.074 0.000 0.981 98 K CB 0.181 32.714 32.500 0.056 0.000 0.795 98 K HN 0.776 nan 8.250 nan 0.000 0.477 99 Q N -0.831 119.008 119.800 0.065 0.000 2.248 99 Q HA 0.097 4.447 4.340 0.016 0.000 0.263 99 Q C -0.179 175.912 176.000 0.151 0.000 1.007 99 Q CA -0.809 55.039 55.803 0.075 0.000 0.877 99 Q CB 1.474 30.224 28.738 0.021 0.000 1.315 99 Q HN 0.250 nan 8.270 nan 0.000 0.454 100 W N 2.765 124.043 121.300 -0.037 0.000 2.345 100 W HA -0.043 4.627 4.660 0.017 0.000 0.315 100 W C -1.227 175.255 176.519 -0.063 0.000 1.116 100 W CA 0.600 57.913 57.345 -0.054 0.000 1.239 100 W CB -1.092 28.344 29.460 -0.039 0.000 1.217 100 W HN 0.524 nan 8.180 nan 0.000 0.455 101 P HA -0.188 nan 4.420 nan 0.000 0.215 101 P C 1.051 178.055 177.300 -0.492 0.000 1.157 101 P CA 2.442 64.918 63.100 -1.040 0.000 0.868 101 P CB -0.262 30.998 31.700 -0.732 0.000 0.788 102 E N -1.077 118.961 120.200 -0.270 0.000 2.187 102 E HA -0.193 4.167 4.350 0.016 0.000 0.199 102 E C 1.970 178.495 176.600 -0.124 0.000 1.004 102 E CA 1.347 57.652 56.400 -0.158 0.000 0.813 102 E CB -1.089 28.557 29.700 -0.091 0.000 0.736 102 E HN 0.271 nan 8.360 nan 0.000 0.468 103 C N -0.713 118.518 119.300 -0.114 0.000 2.486 103 C HA 0.018 4.487 4.460 0.016 0.000 0.279 103 C C 2.609 177.529 174.990 -0.116 0.000 1.302 103 C CA 0.095 59.061 59.018 -0.087 0.000 1.720 103 C CB -0.465 27.242 27.740 -0.056 0.000 2.030 103 C HN 0.254 nan 8.230 nan 0.000 0.490 104 V N 1.043 120.849 119.914 -0.180 0.000 2.283 104 V HA -0.149 3.981 4.120 0.016 0.000 0.243 104 V C 2.514 178.535 176.094 -0.121 0.000 1.039 104 V CA 1.534 63.742 62.300 -0.154 0.000 1.016 104 V CB -0.638 31.052 31.823 -0.220 0.000 0.650 104 V HN 0.396 nan 8.190 nan 0.000 0.449 105 K N 0.918 121.198 120.400 -0.201 0.000 2.360 105 K HA -0.118 4.211 4.320 0.016 0.000 0.201 105 K C 0.668 177.206 176.600 -0.104 0.000 1.046 105 K CA 1.053 57.240 56.287 -0.168 0.000 0.940 105 K CB -0.261 32.109 32.500 -0.218 0.000 0.748 105 K HN 0.830 nan 8.250 nan 0.000 0.465 106 K N -3.532 116.816 120.400 -0.087 0.000 4.520 106 K HA 0.077 4.406 4.320 0.016 0.000 0.580 106 K C -0.390 176.180 176.600 -0.049 0.000 0.983 106 K CA -0.583 55.668 56.287 -0.059 0.000 0.898 106 K CB -0.448 32.020 32.500 -0.053 0.000 1.717 106 K HN -0.220 nan 8.250 nan 0.000 0.761 107 M N 1.628 121.207 119.600 -0.036 0.000 2.814 107 M HA 0.076 4.566 4.480 0.016 0.000 0.203 107 M C -0.273 176.012 176.300 -0.026 0.000 1.193 107 M CA 0.243 55.528 55.300 -0.025 0.000 1.040 107 M CB -0.407 32.182 32.600 -0.017 0.000 1.796 107 M HN 0.388 nan 8.290 nan 0.000 0.454 108 S N 1.114 116.792 115.700 -0.037 0.000 3.829 108 S HA 0.209 4.688 4.470 0.016 0.000 0.250 108 S C 0.321 174.905 174.600 -0.027 0.000 1.263 108 S CA 0.089 58.267 58.200 -0.036 0.000 0.955 108 S CB -0.343 62.826 63.200 -0.051 0.000 1.611 108 S HN 0.584 nan 8.310 nan 0.000 0.483 109 T N 1.395 115.939 114.554 -0.017 0.000 2.652 109 T HA 0.306 4.666 4.350 0.016 0.000 0.303 109 T C -1.683 173.016 174.700 -0.002 0.000 1.738 109 T CA -0.805 61.290 62.100 -0.009 0.000 0.969 109 T CB 0.943 69.806 68.868 -0.008 0.000 1.778 109 T HN 0.427 nan 8.240 nan 0.000 0.494 110 N N 0.810 119.512 118.700 0.003 0.000 2.605 110 N HA 0.327 5.076 4.740 0.016 0.000 0.265 110 N C -1.038 174.479 175.510 0.011 0.000 1.625 110 N CA -0.432 52.621 53.050 0.007 0.000 0.862 110 N CB 0.231 38.721 38.487 0.005 0.000 1.415 110 N HN 0.693 nan 8.380 nan 0.000 0.513 111 C N 0.862 120.170 119.300 0.014 0.000 2.707 111 C HA 0.646 5.115 4.460 0.016 0.000 0.313 111 C C 0.482 175.488 174.990 0.027 0.000 1.209 111 C CA -0.527 58.503 59.018 0.019 0.000 1.635 111 C CB 0.995 28.747 27.740 0.019 0.000 2.206 111 C HN 0.463 nan 8.230 nan 0.000 0.485 112 I N 3.823 124.410 120.570 0.029 0.000 3.654 112 I HA 0.174 4.354 4.170 0.016 0.000 0.337 112 I C 1.051 177.192 176.117 0.040 0.000 1.568 112 I CA -0.215 61.106 61.300 0.034 0.000 1.115 112 I CB -0.390 37.625 38.000 0.026 0.000 1.300 112 I HN 0.845 nan 8.210 nan 0.000 0.471 113 C N -0.927 118.401 119.300 0.046 0.000 2.700 113 C HA 0.173 4.643 4.460 0.016 0.000 0.397 113 C C 2.009 177.045 174.990 0.077 0.000 1.301 113 C CA -0.633 58.419 59.018 0.057 0.000 2.219 113 C CB 0.803 28.584 27.740 0.069 0.000 2.699 113 C HN 0.522 nan 8.230 nan 0.000 0.669 114 L N 1.884 123.150 121.223 0.072 0.000 2.043 114 L HA -0.107 4.243 4.340 0.016 0.000 0.212 114 L C 2.295 179.320 176.870 0.259 0.000 1.075 114 L CA 1.965 56.866 54.840 0.103 0.000 0.752 114 L CB -0.847 41.181 42.059 -0.053 0.000 0.891 114 L HN 0.927 nan 8.230 nan 0.000 0.432 115 L N -1.540 119.855 121.223 0.287 0.000 2.044 115 L HA -0.137 4.213 4.340 0.016 0.000 0.205 115 L C 2.438 179.370 176.870 0.103 0.000 1.075 115 L CA 1.814 56.764 54.840 0.184 0.000 0.747 115 L CB -1.624 40.338 42.059 -0.162 0.000 0.903 115 L HN 0.280 nan 8.230 nan 0.000 0.435 116 C N 0.249 119.588 119.300 0.065 0.000 2.413 116 C HA -0.139 4.330 4.460 0.016 0.000 0.278 116 C C 2.847 177.888 174.990 0.084 0.000 1.224 116 C CA 0.931 59.980 59.018 0.052 0.000 1.732 116 C CB -1.280 26.480 27.740 0.033 0.000 2.050 116 C HN 0.693 nan 8.230 nan 0.000 0.463 117 L N 0.494 121.772 121.223 0.093 0.000 2.034 117 L HA -0.210 4.139 4.340 0.016 0.000 0.217 117 L C 2.353 179.305 176.870 0.137 0.000 1.077 117 L CA 2.176 57.077 54.840 0.101 0.000 0.769 117 L CB -1.088 41.028 42.059 0.094 0.000 0.890 117 L HN 0.314 nan 8.230 nan 0.000 0.435 118 L N 0.287 121.624 121.223 0.190 0.000 2.141 118 L HA -0.152 4.197 4.340 0.016 0.000 0.209 118 L C 2.769 179.783 176.870 0.239 0.000 1.094 118 L CA 1.864 56.850 54.840 0.245 0.000 0.763 118 L CB -0.491 41.791 42.059 0.372 0.000 0.908 118 L HN 0.434 nan 8.230 nan 0.000 0.437 119 R N -1.997 118.616 120.500 0.189 0.000 2.313 119 R HA 0.039 4.388 4.340 0.016 0.000 0.199 119 R C 1.733 178.111 176.300 0.131 0.000 0.958 119 R CA 0.831 57.021 56.100 0.151 0.000 1.047 119 R CB -0.432 29.911 30.300 0.072 0.000 0.955 119 R HN 0.257 nan 8.270 nan 0.000 0.481 120 M N 0.694 120.368 119.600 0.123 0.000 2.216 120 M HA 0.041 4.530 4.480 0.016 0.000 0.264 120 M C 2.651 179.024 176.300 0.121 0.000 1.080 120 M CA 1.881 57.241 55.300 0.100 0.000 1.153 120 M CB -0.099 32.547 32.600 0.077 0.000 1.356 120 M HN 0.394 nan 8.290 nan 0.000 0.432 121 K N -0.073 120.409 120.400 0.138 0.000 2.044 121 K HA -0.271 4.058 4.320 0.016 0.000 0.210 121 K C 1.500 178.192 176.600 0.153 0.000 1.049 121 K CA 2.464 58.831 56.287 0.133 0.000 0.927 121 K CB -1.963 30.618 32.500 0.136 0.000 0.713 121 K HN 0.693 nan 8.250 nan 0.000 0.443 122 H N 0.225 119.349 119.070 0.091 0.000 2.253 122 H HA -0.109 4.456 4.556 0.015 0.000 0.296 122 H C 2.333 177.686 175.328 0.042 0.000 1.074 122 H CA 2.175 58.271 56.048 0.080 0.000 1.263 122 H CB 0.112 29.936 29.762 0.104 0.000 1.363 122 H HN 0.689 nan 8.280 nan 0.000 0.489 123 E N -0.205 120.190 120.200 0.325 0.000 2.118 123 E HA -0.232 4.128 4.350 0.016 0.000 0.195 123 E C 2.188 178.820 176.600 0.053 0.000 0.992 123 E CA 1.098 57.612 56.400 0.190 0.000 0.804 123 E CB -0.155 29.601 29.700 0.094 0.000 0.741 123 E HN 0.613 nan 8.360 nan 0.000 0.458 124 N N 1.340 120.058 118.700 0.030 0.000 2.148 124 N HA -0.187 4.563 4.740 0.016 0.000 0.186 124 N C 2.059 177.489 175.510 -0.133 0.000 1.031 124 N CA 0.892 53.907 53.050 -0.057 0.000 0.848 124 N CB -0.081 38.412 38.487 0.009 0.000 1.005 124 N HN 0.036 nan 8.380 nan 0.000 0.427 125 R N 1.604 122.096 120.500 -0.012 0.000 2.127 125 R HA -0.119 4.230 4.340 0.016 0.000 0.238 125 R C 1.935 178.211 176.300 -0.040 0.000 1.134 125 R CA 1.731 57.850 56.100 0.031 0.000 0.975 125 R CB -0.219 30.107 30.300 0.043 0.000 0.865 125 R HN 0.354 nan 8.270 nan 0.000 0.447 126 K N 0.424 120.764 120.400 -0.100 0.000 2.487 126 K HA 0.012 4.342 4.320 0.016 0.000 0.192 126 K C 1.808 178.335 176.600 -0.121 0.000 1.027 126 K CA 0.300 56.531 56.287 -0.094 0.000 1.054 126 K CB 0.066 32.517 32.500 -0.082 0.000 0.824 126 K HN 0.200 nan 8.250 nan 0.000 0.510 127 L N 0.644 121.701 121.223 -0.278 0.000 2.109 127 L HA -0.104 4.246 4.340 0.016 0.000 0.207 127 L C 1.309 177.989 176.870 -0.317 0.000 1.086 127 L CA 1.638 56.256 54.840 -0.370 0.000 0.760 127 L CB -0.274 41.429 42.059 -0.593 0.000 0.910 127 L HN 0.267 nan 8.230 nan 0.000 0.437 128 Y N 0.330 120.633 120.300 0.005 0.000 2.205 128 Y HA -0.003 4.550 4.550 0.005 0.000 0.292 128 Y C 1.701 177.601 175.900 -0.001 0.000 1.119 128 Y CA -0.026 58.075 58.100 0.001 0.000 1.117 128 Y CB -0.318 38.140 38.460 -0.002 0.000 1.037 128 Y HN 0.124 nan 8.280 nan 0.000 0.510 129 R N 2.138 122.726 120.500 0.147 0.000 2.531 129 R HA 0.161 4.511 4.340 0.016 0.000 0.273 129 R C 0.564 176.888 176.300 0.039 0.000 1.070 129 R CA -0.323 55.824 56.100 0.078 0.000 1.112 129 R CB 1.007 31.342 30.300 0.059 0.000 1.049 129 R HN 0.169 nan 8.270 nan 0.000 0.508 130 K N 1.214 121.634 120.400 0.034 0.000 2.202 130 K HA -0.006 4.324 4.320 0.016 0.000 0.201 130 K C -0.229 176.383 176.600 0.021 0.000 1.051 130 K CA 0.077 56.379 56.287 0.024 0.000 0.977 130 K CB 0.163 32.678 32.500 0.025 0.000 0.792 130 K HN 0.661 nan 8.250 nan 0.000 0.469 131 D N 3.656 124.070 120.400 0.023 0.000 2.819 131 D HA -0.059 4.591 4.640 0.016 0.000 0.236 131 D C -2.322 173.985 176.300 0.012 0.000 1.181 131 D CA -0.178 53.835 54.000 0.022 0.000 0.855 131 D CB 0.740 41.556 40.800 0.026 0.000 1.146 131 D HN 0.155 nan 8.370 nan 0.000 0.540 132 P HA 0.016 nan 4.420 nan 0.000 0.267 132 P C 0.191 177.505 177.300 0.024 0.000 1.209 132 P CA -0.490 62.629 63.100 0.031 0.000 0.763 132 P CB 0.611 32.343 31.700 0.052 0.000 0.816 133 L N 4.085 125.303 121.223 -0.008 0.000 2.473 133 L HA 0.270 4.620 4.340 0.016 0.000 0.268 133 L C 0.717 177.633 176.870 0.077 0.000 1.215 133 L CA 0.219 55.047 54.840 -0.021 0.000 0.823 133 L CB 0.407 42.350 42.059 -0.194 0.000 1.099 133 L HN 0.262 nan 8.230 nan 0.000 0.483 134 V N -1.000 118.948 119.914 0.056 0.000 3.202 134 V HA 0.391 4.520 4.120 0.016 0.000 0.306 134 V C -0.221 175.882 176.094 0.015 0.000 1.283 134 V CA -1.199 61.150 62.300 0.081 0.000 1.065 134 V CB 1.931 33.776 31.823 0.037 0.000 1.079 134 V HN 0.924 nan 8.190 nan 0.000 0.448 135 W N 2.243 123.397 121.300 -0.244 0.000 1.670 135 W HA 0.449 5.118 4.660 0.015 0.000 0.472 135 W C -0.013 176.190 176.519 -0.527 0.000 0.610 135 W CA 0.569 57.717 57.345 -0.329 0.000 2.501 135 W CB 0.605 29.885 29.460 -0.300 0.000 0.976 135 W HN 0.763 nan 8.180 nan 0.000 0.424 136 V N -2.850 116.587 119.914 -0.795 0.000 3.758 136 V HA -0.012 4.117 4.120 0.016 0.000 0.266 136 V C 1.407 177.287 176.094 -0.357 0.000 1.759 136 V CA 0.506 62.209 62.300 -0.995 0.000 1.151 136 V CB -0.092 31.189 31.823 -0.904 0.000 0.966 136 V HN 0.045 nan 8.190 nan 0.000 0.361 137 D N 1.119 121.386 120.400 -0.221 0.000 2.123 137 D HA -0.071 4.579 4.640 0.016 0.000 0.196 137 D C 0.707 176.982 176.300 -0.042 0.000 0.992 137 D CA 2.023 55.975 54.000 -0.081 0.000 0.833 137 D CB 0.308 41.074 40.800 -0.057 0.000 0.954 137 D HN 0.639 nan 8.370 nan 0.000 0.455 138 C N 0.021 119.301 119.300 -0.032 0.000 2.396 138 C HA 0.367 4.836 4.460 0.016 0.000 0.321 138 C C 0.420 175.515 174.990 0.174 0.000 1.233 138 C CA -0.823 58.266 59.018 0.118 0.000 1.440 138 C CB -0.475 27.388 27.740 0.204 0.000 2.110 138 C HN 0.252 nan 8.230 nan 0.000 0.473 139 Y N 3.701 124.123 120.300 0.205 0.000 2.470 139 Y HA 0.174 4.734 4.550 0.015 0.000 0.284 139 Y C 1.862 178.236 175.900 0.790 0.000 1.188 139 Y CA -0.059 58.266 58.100 0.376 0.000 1.269 139 Y CB -0.189 38.319 38.460 0.080 0.000 1.094 139 Y HN 0.919 nan 8.280 nan 0.000 0.518 140 C N -1.519 118.229 119.300 0.748 0.000 2.649 140 C HA 0.048 4.517 4.460 0.016 0.000 0.377 140 C C 1.919 177.307 174.990 0.663 0.000 1.321 140 C CA -0.943 58.478 59.018 0.672 0.000 2.368 140 C CB -0.366 27.632 27.740 0.430 0.000 2.597 140 C HN 0.576 nan 8.230 nan 0.000 0.678 141 F N 1.247 121.260 119.950 0.104 0.000 2.234 141 F HA 0.049 4.586 4.527 0.015 0.000 0.299 141 F C 1.827 177.632 175.800 0.008 0.000 1.087 141 F CA 2.148 59.963 58.000 -0.309 0.000 1.340 141 F CB -0.445 38.085 39.000 -0.783 0.000 1.031 141 F HN 0.709 nan 8.300 nan 0.000 0.500 142 D N -0.777 119.628 120.400 0.008 0.000 2.144 142 D HA -0.157 4.493 4.640 0.016 0.000 0.200 142 D C 2.449 178.730 176.300 -0.032 0.000 0.978 142 D CA 1.423 55.373 54.000 -0.082 0.000 0.833 142 D CB -0.471 40.287 40.800 -0.071 0.000 0.961 142 D HN 0.278 nan 8.370 nan 0.000 0.470 143 C N -0.043 119.340 119.300 0.138 0.000 2.446 143 C HA -0.057 4.413 4.460 0.016 0.000 0.277 143 C C 2.436 177.555 174.990 0.215 0.000 1.275 143 C CA -0.081 59.088 59.018 0.252 0.000 1.727 143 C CB -1.143 26.852 27.740 0.425 0.000 2.010 143 C HN 0.370 nan 8.230 nan 0.000 0.486 144 F N 2.081 122.034 119.950 0.005 0.000 2.091 144 F HA -0.233 4.303 4.527 0.015 0.000 0.299 144 F C 2.625 178.278 175.800 -0.244 0.000 1.103 144 F CA 1.815 59.565 58.000 -0.418 0.000 1.228 144 F CB -0.374 38.472 39.000 -0.257 0.000 0.984 144 F HN 0.100 nan 8.300 nan 0.000 0.477 145 R N -0.392 119.833 120.500 -0.459 0.000 2.081 145 R HA -0.192 4.157 4.340 0.016 0.000 0.235 145 R C 2.204 178.331 176.300 -0.289 0.000 1.131 145 R CA 1.785 57.578 56.100 -0.511 0.000 0.960 145 R CB -0.603 29.398 30.300 -0.499 0.000 0.856 145 R HN 0.385 nan 8.270 nan 0.000 0.436 146 M N 0.302 119.807 119.600 -0.160 0.000 2.108 146 M HA -0.219 4.271 4.480 0.016 0.000 0.261 146 M C 1.822 178.067 176.300 -0.092 0.000 1.066 146 M CA 1.721 56.974 55.300 -0.079 0.000 1.107 146 M CB -0.400 32.212 32.600 0.021 0.000 1.356 146 M HN 0.309 nan 8.290 nan 0.000 0.406 147 W N 0.241 121.376 121.300 -0.274 0.000 2.381 147 W HA -0.118 4.551 4.660 0.015 0.000 0.321 147 W C 0.330 176.553 176.519 -0.493 0.000 1.196 147 W CA 0.946 58.051 57.345 -0.399 0.000 1.304 147 W CB -0.583 28.563 29.460 -0.523 0.000 1.166 147 W HN 0.063 nan 8.180 nan 0.000 0.473 148 F N 0.630 120.340 119.950 -0.399 0.000 2.266 148 F HA 0.258 4.794 4.527 0.016 0.000 0.287 148 F C 1.753 177.329 175.800 -0.374 0.000 1.255 148 F CA 0.790 58.541 58.000 -0.415 0.000 1.201 148 F CB -0.544 38.192 39.000 -0.439 0.000 1.450 148 F HN -0.081 nan 8.300 nan 0.000 0.510 149 G N 0.503 109.261 108.800 -0.069 0.000 4.125 149 G HA2 0.483 4.453 3.960 0.016 0.000 0.301 149 G HA3 0.483 4.453 3.960 0.016 0.000 0.301 149 G C -0.414 174.426 174.900 -0.099 0.000 1.273 149 G CA -0.217 44.817 45.100 -0.110 0.000 1.095 149 G HN 0.228 nan 8.290 nan 0.000 0.582 150 L N -0.700 120.438 121.223 -0.142 0.000 2.416 150 L HA 0.612 4.962 4.340 0.016 0.000 0.263 150 L C -0.435 176.385 176.870 -0.084 0.000 1.065 150 L CA -1.093 53.674 54.840 -0.122 0.000 0.798 150 L CB 1.263 43.206 42.059 -0.193 0.000 1.267 150 L HN -0.045 nan 8.230 nan 0.000 0.467 151 D N 0.638 121.025 120.400 -0.022 0.000 2.457 151 D HA 0.265 4.915 4.640 0.016 0.000 0.240 151 D C -0.720 175.636 176.300 0.093 0.000 1.041 151 D CA -0.548 53.462 54.000 0.017 0.000 0.861 151 D CB 2.574 43.389 40.800 0.024 0.000 1.394 151 D HN 0.160 nan 8.370 nan 0.000 0.473 152 L N 3.595 124.878 121.223 0.101 0.000 2.737 152 L HA 0.127 4.476 4.340 0.016 0.000 0.288 152 L C -0.311 176.727 176.870 0.279 0.000 1.185 152 L CA 0.218 55.172 54.840 0.191 0.000 1.127 152 L CB -1.291 40.826 42.059 0.095 0.000 1.432 152 L HN 0.531 nan 8.230 nan 0.000 0.449 153 C N 0.935 120.481 119.300 0.409 0.000 3.321 153 C HA 0.469 4.939 4.460 0.016 0.000 0.329 153 C C 1.224 176.377 174.990 0.272 0.000 1.394 153 C CA -0.584 58.685 59.018 0.419 0.000 1.291 153 C CB 1.322 29.187 27.740 0.209 0.000 1.606 153 C HN 0.756 nan 8.230 nan 0.000 0.463 154 E N 1.063 121.228 120.200 -0.059 0.000 2.204 154 E HA 0.064 4.424 4.350 0.016 0.000 0.194 154 E C 1.990 178.466 176.600 -0.207 0.000 0.989 154 E CA 1.376 57.481 56.400 -0.492 0.000 0.824 154 E CB -0.100 29.237 29.700 -0.606 0.000 0.756 154 E HN 0.903 nan 8.360 nan 0.000 0.477 155 G N 1.205 109.969 108.800 -0.059 0.000 2.433 155 G HA2 -0.292 3.677 3.960 0.016 0.000 0.216 155 G HA3 -0.292 3.677 3.960 0.016 0.000 0.216 155 G C 1.669 176.607 174.900 0.063 0.000 1.186 155 G CA 1.376 46.471 45.100 -0.008 0.000 0.779 155 G HN 0.180 nan 8.290 nan 0.000 0.543 156 T N 1.258 115.899 114.554 0.145 0.000 2.665 156 T HA -0.193 4.167 4.350 0.016 0.000 0.268 156 T C 2.259 177.233 174.700 0.457 0.000 1.035 156 T CA 1.407 63.688 62.100 0.301 0.000 1.151 156 T CB -0.322 68.745 68.868 0.331 0.000 0.862 156 T HN 0.147 nan 8.240 nan 0.000 0.438 157 L N 1.160 122.578 121.223 0.326 0.000 2.083 157 L HA 0.040 4.390 4.340 0.016 0.000 0.209 157 L C 2.143 179.089 176.870 0.126 0.000 1.083 157 L CA 1.391 56.335 54.840 0.173 0.000 0.752 157 L CB -0.822 41.143 42.059 -0.156 0.000 0.899 157 L HN 0.194 nan 8.230 nan 0.000 0.433 158 L N -0.879 120.355 121.223 0.018 0.000 2.131 158 L HA -0.181 4.169 4.340 0.016 0.000 0.210 158 L C 2.168 179.043 176.870 0.008 0.000 1.092 158 L CA 1.772 56.592 54.840 -0.033 0.000 0.759 158 L CB -0.680 41.335 42.059 -0.073 0.000 0.903 158 L HN 0.332 nan 8.230 nan 0.000 0.435 159 L N -2.040 119.239 121.223 0.093 0.000 1.961 159 L HA -0.222 4.127 4.340 0.016 0.000 0.210 159 L C 2.439 179.291 176.870 -0.030 0.000 1.072 159 L CA 1.907 56.804 54.840 0.096 0.000 0.749 159 L CB -1.231 40.976 42.059 0.247 0.000 0.889 159 L HN 0.466 nan 8.230 nan 0.000 0.432 160 W N 0.667 121.690 121.300 -0.462 0.000 2.304 160 W HA -0.308 4.361 4.660 0.015 0.000 0.315 160 W C 2.609 178.956 176.519 -0.287 0.000 1.233 160 W CA 1.910 58.722 57.345 -0.889 0.000 1.261 160 W CB -0.432 28.493 29.460 -0.892 0.000 1.150 160 W HN 0.182 nan 8.180 nan 0.000 0.494 161 C N -0.125 119.171 119.300 -0.006 0.000 2.422 161 C HA -0.166 4.303 4.460 0.016 0.000 0.279 161 C C 2.310 177.124 174.990 -0.293 0.000 1.305 161 C CA 1.562 60.438 59.018 -0.237 0.000 1.757 161 C CB -1.578 25.959 27.740 -0.338 0.000 1.962 161 C HN 0.551 nan 8.230 nan 0.000 0.499 162 D N 0.640 120.924 120.400 -0.193 0.000 2.123 162 D HA -0.084 4.566 4.640 0.016 0.000 0.200 162 D C 1.594 177.836 176.300 -0.096 0.000 0.976 162 D CA 0.998 54.922 54.000 -0.126 0.000 0.831 162 D CB -0.072 40.687 40.800 -0.069 0.000 0.974 162 D HN 0.289 nan 8.370 nan 0.000 0.469 163 I N 0.475 120.982 120.570 -0.105 0.000 3.001 163 I HA -0.026 4.153 4.170 0.016 0.000 0.268 163 I C 1.665 177.752 176.117 -0.050 0.000 1.267 163 I CA 0.691 61.995 61.300 0.006 0.000 1.472 163 I CB 0.011 38.092 38.000 0.136 0.000 1.089 163 I HN 0.280 nan 8.210 nan 0.000 0.468 164 I N -1.092 119.324 120.570 -0.256 0.000 3.790 164 I HA 0.093 4.272 4.170 0.016 0.000 0.305 164 I C 2.405 178.388 176.117 -0.224 0.000 1.253 164 I CA 0.573 61.665 61.300 -0.347 0.000 1.355 164 I CB -0.437 37.156 38.000 -0.678 0.000 1.137 164 I HN 0.207 nan 8.210 nan 0.000 0.435 165 G N 0.770 109.513 108.800 -0.095 0.000 2.469 165 G HA2 -0.262 3.707 3.960 0.016 0.000 0.220 165 G HA3 -0.262 3.707 3.960 0.016 0.000 0.220 165 G C 1.508 176.366 174.900 -0.070 0.000 1.136 165 G CA 0.694 45.786 45.100 -0.013 0.000 0.759 165 G HN 0.386 nan 8.290 nan 0.000 0.562 166 Q N -0.428 119.327 119.800 -0.075 0.000 2.163 166 Q HA 0.033 4.382 4.340 0.016 0.000 0.198 166 Q C 0.764 176.708 176.000 -0.094 0.000 0.954 166 Q CA 0.385 56.156 55.803 -0.053 0.000 0.851 166 Q CB 0.093 28.828 28.738 -0.005 0.000 0.928 166 Q HN 0.313 nan 8.270 nan 0.000 0.459 167 T N 2.116 116.572 114.554 -0.165 0.000 2.916 167 T HA 0.074 4.434 4.350 0.016 0.000 0.303 167 T C 0.491 174.993 174.700 -0.330 0.000 1.025 167 T CA 0.008 61.946 62.100 -0.271 0.000 1.142 167 T CB 0.924 69.462 68.868 -0.551 0.000 0.947 167 T HN 0.322 nan 8.240 nan 0.000 0.544 168 T N 0.330 114.731 114.554 -0.256 0.000 2.810 168 T HA 0.307 4.667 4.350 0.016 0.000 0.277 168 T C -0.032 174.477 174.700 -0.319 0.000 0.973 168 T CA -0.742 61.227 62.100 -0.218 0.000 0.949 168 T CB 0.119 68.945 68.868 -0.070 0.000 1.075 168 T HN 0.426 nan 8.240 nan 0.000 0.537 169 Y N 2.086 122.287 120.300 -0.165 0.000 2.683 169 Y HA 0.243 4.802 4.550 0.015 0.000 0.355 169 Y C 0.639 176.420 175.900 -0.197 0.000 1.199 169 Y CA -0.284 57.712 58.100 -0.174 0.000 1.654 169 Y CB -0.182 38.206 38.460 -0.120 0.000 1.361 169 Y HN 0.265 nan 8.280 nan 0.000 0.493 170 R N 2.961 123.338 120.500 -0.205 0.000 2.265 170 R HA 0.274 4.624 4.340 0.016 0.000 0.328 170 R C 0.031 176.265 176.300 -0.110 0.000 0.969 170 R CA -0.888 55.066 56.100 -0.244 0.000 0.832 170 R CB 0.538 30.516 30.300 -0.537 0.000 1.139 170 R HN 0.749 nan 8.270 nan 0.000 0.457 171 D N -0.765 119.610 120.400 -0.041 0.000 2.748 171 D HA -0.237 4.413 4.640 0.016 0.000 0.189 171 D C 1.062 177.402 176.300 0.066 0.000 0.982 171 D CA 1.209 55.219 54.000 0.018 0.000 1.017 171 D CB -1.891 38.935 40.800 0.044 0.000 1.076 171 D HN 0.727 nan 8.370 nan 0.000 0.446 172 L N 0.000 121.303 121.223 0.133 0.000 2.949 172 L HA 0.000 4.350 4.340 0.016 0.000 0.249 172 L CA 0.000 54.994 54.840 0.256 0.000 0.813 172 L CB 0.000 42.075 42.059 0.027 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502