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 1dth_1_B DATA FIRST_RESID 1 DATA SEQUENCE QNLPQRYIEL VVVADHRVFM KYNSDLNTIR TRVHEIVNFI NGFYRSLNIH DATA SEQUENCE VSLTDLEIWS NEDQINIQSA SSDTLNAFAE WRETDLLNRK SHDNAQLLTA DATA SEQUENCE IELDEETLGL APLGTMcDPK LSIGIVQDHS PINLLMGVTM AHELGHNLGM DATA SEQUENCE EHDGKDcLRG ASLcIMRPGL TKGRSYEFSD DSMHYYERFL KQYKPQcILN DATA SEQUENCE KP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 2 N N 3.121 121.811 118.700 -0.018 0.000 2.817 2 N HA 0.432 5.172 4.740 0.001 0.000 0.234 2 N C -1.429 174.073 175.510 -0.013 0.000 1.066 2 N CA -0.085 52.958 53.050 -0.012 0.000 0.926 2 N CB 0.908 39.384 38.487 -0.018 0.000 1.176 2 N HN 0.357 nan 8.380 nan 0.000 0.506 3 L N 2.519 123.750 121.223 0.014 0.000 2.372 3 L HA 0.601 4.941 4.340 0.001 0.000 0.274 3 L C -2.072 174.825 176.870 0.045 0.000 0.988 3 L CA -1.775 53.090 54.840 0.042 0.000 0.833 3 L CB 2.033 44.158 42.059 0.111 0.000 1.236 3 L HN 0.262 nan 8.230 nan 0.000 0.410 4 P HA 0.102 nan 4.420 nan 0.000 0.276 4 P C -1.032 176.290 177.300 0.037 0.000 1.252 4 P CA -0.676 62.443 63.100 0.033 0.000 0.802 4 P CB 1.024 32.739 31.700 0.025 0.000 1.035 5 Q N 1.708 121.516 119.800 0.012 0.000 2.263 5 Q HA 0.095 4.435 4.340 0.001 0.000 0.270 5 Q C -0.403 175.549 176.000 -0.079 0.000 1.104 5 Q CA 0.565 56.329 55.803 -0.066 0.000 0.909 5 Q CB -0.007 28.699 28.738 -0.054 0.000 1.214 5 Q HN 0.193 nan 8.270 nan 0.000 0.400 6 R N 3.193 123.604 120.500 -0.149 0.000 2.787 6 R HA 0.491 4.832 4.340 0.001 0.000 0.271 6 R C -1.137 175.001 176.300 -0.270 0.000 0.993 6 R CA -0.703 55.366 56.100 -0.052 0.000 0.993 6 R CB 1.225 31.589 30.300 0.106 0.000 1.155 6 R HN 0.618 nan 8.270 nan 0.000 0.486 7 Y N 0.721 121.070 120.300 0.081 0.000 2.373 7 Y HA 0.493 5.044 4.550 0.001 0.000 0.336 7 Y C 0.142 176.060 175.900 0.031 0.000 0.979 7 Y CA -0.562 57.582 58.100 0.073 0.000 1.080 7 Y CB 1.842 40.357 38.460 0.092 0.000 1.190 7 Y HN 0.300 nan 8.280 nan 0.000 0.446 8 I N 3.410 124.044 120.570 0.107 0.000 2.354 8 I HA 0.311 4.482 4.170 0.001 0.000 0.292 8 I C -0.559 175.583 176.117 0.041 0.000 0.989 8 I CA -0.703 60.621 61.300 0.040 0.000 1.188 8 I CB 1.547 39.507 38.000 -0.066 0.000 1.342 8 I HN 0.581 nan 8.210 nan 0.000 0.457 9 E N 6.319 126.558 120.200 0.065 0.000 2.014 9 E HA 0.321 4.671 4.350 0.001 0.000 0.275 9 E C -0.954 175.691 176.600 0.075 0.000 0.997 9 E CA -0.631 55.808 56.400 0.064 0.000 0.804 9 E CB 1.597 31.348 29.700 0.084 0.000 1.090 9 E HN 0.297 nan 8.360 nan 0.000 0.401 10 L N 3.973 125.213 121.223 0.027 0.000 2.307 10 L HA 0.399 4.740 4.340 0.001 0.000 0.282 10 L C -1.006 175.865 176.870 0.002 0.000 1.051 10 L CA -0.690 54.166 54.840 0.027 0.000 0.804 10 L CB 1.647 43.697 42.059 -0.014 0.000 1.197 10 L HN 0.319 nan 8.230 nan 0.000 0.431 11 V N 6.847 126.761 119.914 -0.001 0.000 2.376 11 V HA 0.560 4.681 4.120 0.001 0.000 0.287 11 V C -0.838 175.251 176.094 -0.008 0.000 1.015 11 V CA -0.495 61.771 62.300 -0.057 0.000 0.834 11 V CB 1.879 33.571 31.823 -0.219 0.000 1.001 11 V HN 0.637 nan 8.190 nan 0.000 0.428 12 V N 5.332 125.235 119.914 -0.019 0.000 2.439 12 V HA 0.741 4.862 4.120 0.001 0.000 0.282 12 V C -0.207 175.861 176.094 -0.042 0.000 1.039 12 V CA -0.548 61.741 62.300 -0.019 0.000 0.913 12 V CB 1.308 33.111 31.823 -0.033 0.000 0.983 12 V HN 0.545 nan 8.190 nan 0.000 0.460 13 V N 4.400 124.272 119.914 -0.069 0.000 2.384 13 V HA 0.758 4.878 4.120 0.001 0.000 0.287 13 V C 0.612 176.573 176.094 -0.222 0.000 1.020 13 V CA -0.138 62.069 62.300 -0.156 0.000 0.850 13 V CB 1.401 33.165 31.823 -0.097 0.000 0.987 13 V HN 1.246 nan 8.190 nan 0.000 0.436 14 A N 4.202 126.894 122.820 -0.213 0.000 2.274 14 A HA 0.666 4.986 4.320 0.001 0.000 0.309 14 A C 0.088 177.580 177.584 -0.152 0.000 1.226 14 A CA -0.674 51.283 52.037 -0.133 0.000 0.853 14 A CB 0.368 19.338 19.000 -0.051 0.000 1.146 14 A HN 0.913 nan 8.150 nan 0.000 0.518 15 D N 0.748 121.108 120.400 -0.067 0.000 2.380 15 D HA -0.064 4.577 4.640 0.001 0.000 0.254 15 D C 1.005 177.404 176.300 0.164 0.000 1.288 15 D CA 0.020 54.048 54.000 0.047 0.000 1.008 15 D CB 0.065 40.904 40.800 0.065 0.000 1.099 15 D HN 0.611 nan 8.370 nan 0.000 0.537 16 H N -0.537 118.613 119.070 0.133 0.000 2.423 16 H HA 0.019 4.576 4.556 0.001 0.000 0.297 16 H C 1.833 177.289 175.328 0.213 0.000 1.075 16 H CA 0.931 57.090 56.048 0.184 0.000 1.342 16 H CB 0.388 30.230 29.762 0.133 0.000 1.395 16 H HN 0.334 nan 8.280 nan 0.000 0.530 17 R N -0.199 120.382 120.500 0.134 0.000 2.148 17 R HA -0.071 4.270 4.340 0.001 0.000 0.227 17 R C 2.400 178.722 176.300 0.036 0.000 1.103 17 R CA 0.875 57.009 56.100 0.057 0.000 0.983 17 R CB 0.152 30.489 30.300 0.061 0.000 0.874 17 R HN 0.128 nan 8.270 nan 0.000 0.451 18 V N 0.307 120.278 119.914 0.095 0.000 2.346 18 V HA -0.200 3.921 4.120 0.001 0.000 0.244 18 V C 1.817 178.036 176.094 0.209 0.000 1.037 18 V CA 1.426 63.823 62.300 0.162 0.000 1.029 18 V CB -0.499 31.422 31.823 0.162 0.000 0.663 18 V HN 0.198 nan 8.190 nan 0.000 0.454 19 F N 0.773 120.720 119.950 -0.006 0.000 2.063 19 F HA -0.306 4.221 4.527 0.001 0.000 0.298 19 F C 2.308 178.060 175.800 -0.080 0.000 1.109 19 F CA 2.200 60.173 58.000 -0.045 0.000 1.212 19 F CB -0.355 38.566 39.000 -0.133 0.000 0.973 19 F HN 0.076 nan 8.300 nan 0.000 0.480 20 M N -0.144 119.295 119.600 -0.268 0.000 2.117 20 M HA -0.219 4.261 4.480 0.001 0.000 0.262 20 M C 2.328 178.478 176.300 -0.250 0.000 1.065 20 M CA 1.860 56.960 55.300 -0.333 0.000 1.114 20 M CB -0.639 31.834 32.600 -0.211 0.000 1.361 20 M HN 0.099 nan 8.290 nan 0.000 0.408 21 K N 0.176 120.456 120.400 -0.200 0.000 2.211 21 K HA -0.172 4.149 4.320 0.001 0.000 0.204 21 K C 0.399 176.697 176.600 -0.503 0.000 1.047 21 K CA 1.351 57.440 56.287 -0.329 0.000 0.935 21 K CB 0.072 32.351 32.500 -0.367 0.000 0.728 21 K HN 0.332 nan 8.250 nan 0.000 0.452 22 Y N 1.094 121.314 120.300 -0.132 0.000 2.683 22 Y HA 0.185 4.735 4.550 0.001 0.000 0.297 22 Y C -0.181 175.630 175.900 -0.150 0.000 1.147 22 Y CA -0.568 57.464 58.100 -0.113 0.000 1.274 22 Y CB 0.124 38.538 38.460 -0.076 0.000 1.143 22 Y HN 0.112 nan 8.280 nan 0.000 0.527 23 N N -0.537 118.084 118.700 -0.132 0.000 2.735 23 N HA -0.252 4.488 4.740 0.001 0.000 0.248 23 N C 0.472 175.845 175.510 -0.228 0.000 1.083 23 N CA 1.235 54.189 53.050 -0.160 0.000 0.703 23 N CB -1.715 36.717 38.487 -0.092 0.000 1.005 23 N HN 0.355 nan 8.380 nan 0.000 0.550 24 S N -2.841 112.602 115.700 -0.428 0.000 3.011 24 S HA -0.274 4.196 4.470 0.001 0.000 0.278 24 S C 0.011 174.451 174.600 -0.268 0.000 1.300 24 S CA 1.381 59.143 58.200 -0.731 0.000 1.248 24 S CB -0.986 61.826 63.200 -0.648 0.000 1.517 24 S HN 0.741 nan 8.310 nan 0.000 0.685 25 D N 0.608 120.945 120.400 -0.105 0.000 2.336 25 D HA 0.449 5.089 4.640 0.001 0.000 0.249 25 D C 0.963 177.287 176.300 0.041 0.000 1.213 25 D CA -0.391 53.606 54.000 -0.005 0.000 0.870 25 D CB 0.393 41.193 40.800 0.000 0.000 1.076 25 D HN -0.043 nan 8.370 nan 0.000 0.483 26 L N 3.802 125.074 121.223 0.081 0.000 2.093 26 L HA -0.069 4.272 4.340 0.001 0.000 0.208 26 L C 1.575 178.456 176.870 0.018 0.000 1.085 26 L CA 1.363 56.254 54.840 0.086 0.000 0.755 26 L CB -0.916 41.209 42.059 0.110 0.000 0.904 26 L HN 0.480 nan 8.230 nan 0.000 0.435 27 N N -1.746 116.955 118.700 0.002 0.000 2.364 27 N HA -0.128 4.612 4.740 0.001 0.000 0.183 27 N C 1.561 177.040 175.510 -0.051 0.000 1.022 27 N CA 1.363 54.395 53.050 -0.030 0.000 0.883 27 N CB -0.454 38.017 38.487 -0.025 0.000 0.965 27 N HN 0.256 nan 8.380 nan 0.000 0.438 28 T N 0.618 115.143 114.554 -0.049 0.000 2.851 28 T HA 0.122 4.472 4.350 0.001 0.000 0.262 28 T C 1.859 176.438 174.700 -0.202 0.000 1.043 28 T CA 0.567 62.614 62.100 -0.088 0.000 1.140 28 T CB -0.154 68.699 68.868 -0.026 0.000 0.872 28 T HN 0.162 nan 8.240 nan 0.000 0.446 29 I N 0.845 121.295 120.570 -0.199 0.000 2.315 29 I HA -0.148 4.023 4.170 0.001 0.000 0.248 29 I C 2.728 178.771 176.117 -0.124 0.000 1.117 29 I CA 1.210 62.364 61.300 -0.244 0.000 1.404 29 I CB -0.339 37.595 38.000 -0.110 0.000 1.071 29 I HN 0.118 nan 8.210 nan 0.000 0.419 30 R N 0.297 120.759 120.500 -0.063 0.000 2.070 30 R HA -0.125 4.215 4.340 0.001 0.000 0.233 30 R C 2.372 178.670 176.300 -0.002 0.000 1.137 30 R CA 2.063 58.157 56.100 -0.010 0.000 0.945 30 R CB -0.859 29.404 30.300 -0.062 0.000 0.845 30 R HN 0.308 nan 8.270 nan 0.000 0.430 31 T N 0.899 115.409 114.554 -0.073 0.000 2.684 31 T HA -0.136 4.215 4.350 0.001 0.000 0.267 31 T C 1.836 176.535 174.700 -0.002 0.000 1.036 31 T CA 1.155 63.225 62.100 -0.051 0.000 1.148 31 T CB -0.149 68.679 68.868 -0.065 0.000 0.863 31 T HN 0.250 nan 8.240 nan 0.000 0.436 32 R N 0.313 120.776 120.500 -0.062 0.000 2.082 32 R HA -0.081 4.259 4.340 0.001 0.000 0.234 32 R C 2.556 178.850 176.300 -0.010 0.000 1.136 32 R CA 1.309 57.369 56.100 -0.066 0.000 0.935 32 R CB -1.060 29.123 30.300 -0.195 0.000 0.842 32 R HN 0.255 nan 8.270 nan 0.000 0.430 33 V N 0.616 120.523 119.914 -0.011 0.000 2.332 33 V HA -0.284 3.836 4.120 0.001 0.000 0.248 33 V C 2.285 178.393 176.094 0.023 0.000 1.055 33 V CA 1.774 64.078 62.300 0.007 0.000 1.038 33 V CB -0.724 31.103 31.823 0.007 0.000 0.651 33 V HN 0.427 nan 8.190 nan 0.000 0.450 34 H N -0.383 118.664 119.070 -0.038 0.000 2.353 34 H HA -0.151 4.405 4.556 0.001 0.000 0.300 34 H C 2.463 177.771 175.328 -0.033 0.000 1.090 34 H CA 1.857 57.884 56.048 -0.035 0.000 1.327 34 H CB 0.204 29.944 29.762 -0.037 0.000 1.383 34 H HN 0.564 nan 8.280 nan 0.000 0.508 35 E N 0.414 120.671 120.200 0.096 0.000 2.072 35 E HA -0.119 4.232 4.350 0.001 0.000 0.191 35 E C 2.355 179.016 176.600 0.101 0.000 0.985 35 E CA 0.607 57.044 56.400 0.062 0.000 0.801 35 E CB 0.075 29.839 29.700 0.107 0.000 0.750 35 E HN 0.420 nan 8.360 nan 0.000 0.452 36 I N 0.665 121.303 120.570 0.113 0.000 2.163 36 I HA -0.265 3.906 4.170 0.001 0.000 0.243 36 I C 2.318 178.480 176.117 0.075 0.000 1.085 36 I CA 0.847 62.226 61.300 0.132 0.000 1.347 36 I CB -0.232 37.804 38.000 0.059 0.000 1.044 36 I HN -0.011 nan 8.210 nan 0.000 0.408 37 V N 1.077 120.984 119.914 -0.011 0.000 2.594 37 V HA -0.272 3.848 4.120 0.001 0.000 0.253 37 V C 1.891 177.938 176.094 -0.079 0.000 1.069 37 V CA 2.112 64.376 62.300 -0.060 0.000 1.082 37 V CB -1.109 30.627 31.823 -0.145 0.000 0.680 37 V HN 0.482 nan 8.190 nan 0.000 0.469 38 N N -0.371 118.264 118.700 -0.109 0.000 2.142 38 N HA -0.112 4.628 4.740 0.001 0.000 0.186 38 N C 1.710 177.025 175.510 -0.325 0.000 1.023 38 N CA 1.235 54.156 53.050 -0.215 0.000 0.852 38 N CB -0.212 38.103 38.487 -0.286 0.000 0.998 38 N HN 0.376 nan 8.380 nan 0.000 0.424 39 F N 1.173 121.004 119.950 -0.199 0.000 2.186 39 F HA 0.018 4.545 4.527 0.000 0.000 0.299 39 F C 1.977 177.440 175.800 -0.561 0.000 1.090 39 F CA 0.665 58.410 58.000 -0.425 0.000 1.307 39 F CB -0.320 38.469 39.000 -0.353 0.000 1.019 39 F HN 0.006 nan 8.300 nan 0.000 0.489 40 I N -0.161 120.409 120.570 -0.001 0.000 2.099 40 I HA -0.372 3.798 4.170 0.001 0.000 0.239 40 I C 2.360 178.612 176.117 0.225 0.000 1.066 40 I CA 1.353 62.779 61.300 0.210 0.000 1.324 40 I CB -0.624 37.501 38.000 0.207 0.000 1.037 40 I HN 0.133 nan 8.210 nan 0.000 0.401 41 N N 1.205 119.944 118.700 0.066 0.000 2.060 41 N HA -0.179 4.561 4.740 0.001 0.000 0.195 41 N C 1.879 177.440 175.510 0.086 0.000 1.028 41 N CA 2.005 55.096 53.050 0.069 0.000 0.861 41 N CB -0.715 37.761 38.487 -0.020 0.000 1.029 41 N HN 0.486 nan 8.380 nan 0.000 0.428 42 G N -0.221 108.537 108.800 -0.070 0.000 2.450 42 G HA2 -0.200 3.761 3.960 0.001 0.000 0.220 42 G HA3 -0.200 3.761 3.960 0.001 0.000 0.220 42 G C 1.224 176.166 174.900 0.070 0.000 1.130 42 G CA 0.362 45.419 45.100 -0.071 0.000 0.760 42 G HN 0.204 nan 8.290 nan 0.000 0.557 43 F N -0.463 119.578 119.950 0.151 0.000 2.206 43 F HA 0.182 4.710 4.527 0.001 0.000 0.298 43 F C 1.989 177.885 175.800 0.159 0.000 1.090 43 F CA -0.233 57.820 58.000 0.088 0.000 1.323 43 F CB -0.810 38.151 39.000 -0.065 0.000 1.028 43 F HN 0.125 nan 8.300 nan 0.000 0.492 44 Y N -0.055 120.480 120.300 0.392 0.000 2.529 44 Y HA 0.058 4.609 4.550 0.001 0.000 0.290 44 Y C 2.117 178.081 175.900 0.106 0.000 1.177 44 Y CA 0.012 58.243 58.100 0.219 0.000 1.305 44 Y CB -0.482 38.039 38.460 0.102 0.000 1.047 44 Y HN -0.062 nan 8.280 nan 0.000 0.522 45 R N -0.195 120.448 120.500 0.238 0.000 2.094 45 R HA -0.194 4.147 4.340 0.001 0.000 0.239 45 R C 2.322 178.691 176.300 0.116 0.000 1.137 45 R CA 1.996 58.186 56.100 0.149 0.000 0.943 45 R CB -0.640 29.733 30.300 0.122 0.000 0.850 45 R HN 0.370 nan 8.270 nan 0.000 0.433 46 S N 0.541 116.314 115.700 0.123 0.000 2.469 46 S HA -0.087 4.383 4.470 0.001 0.000 0.238 46 S C 1.712 176.353 174.600 0.069 0.000 0.998 46 S CA 0.896 59.151 58.200 0.092 0.000 0.957 46 S CB -0.087 63.176 63.200 0.106 0.000 0.764 46 S HN 0.114 nan 8.310 nan 0.000 0.514 47 L N 1.479 122.736 121.223 0.058 0.000 2.529 47 L HA 0.338 4.678 4.340 0.001 0.000 0.223 47 L C 0.959 177.871 176.870 0.069 0.000 1.113 47 L CA 0.224 55.077 54.840 0.022 0.000 0.861 47 L CB -0.844 41.133 42.059 -0.135 0.000 1.012 47 L HN 0.372 nan 8.230 nan 0.000 0.461 48 N N 0.288 119.026 118.700 0.063 0.000 2.776 48 N HA -0.190 4.550 4.740 0.001 0.000 0.249 48 N C -0.279 175.218 175.510 -0.021 0.000 1.111 48 N CA 0.162 53.229 53.050 0.029 0.000 0.711 48 N CB -0.676 37.835 38.487 0.040 0.000 1.065 48 N HN 0.211 nan 8.380 nan 0.000 0.556 49 I N 0.577 121.144 120.570 -0.006 0.000 2.474 49 I HA 0.196 4.366 4.170 0.001 0.000 0.294 49 I C 0.047 176.142 176.117 -0.038 0.000 1.005 49 I CA -0.680 60.566 61.300 -0.091 0.000 1.113 49 I CB 1.599 39.478 38.000 -0.203 0.000 1.289 49 I HN 0.108 nan 8.210 nan 0.000 0.436 50 H N 5.448 124.386 119.070 -0.220 0.000 2.646 50 H HA 0.520 5.076 4.556 0.001 0.000 0.328 50 H C -1.459 173.836 175.328 -0.056 0.000 0.998 50 H CA -0.505 55.474 56.048 -0.115 0.000 1.225 50 H CB 1.357 31.044 29.762 -0.125 0.000 1.457 50 H HN 0.225 nan 8.280 nan 0.000 0.505 51 V N 4.755 124.431 119.914 -0.396 0.000 2.383 51 V HA 0.301 4.422 4.120 0.001 0.000 0.275 51 V C 0.267 176.125 176.094 -0.394 0.000 1.036 51 V CA -0.438 61.671 62.300 -0.319 0.000 0.889 51 V CB 0.981 32.663 31.823 -0.235 0.000 0.985 51 V HN 0.817 nan 8.190 nan 0.000 0.459 52 S N 5.436 120.998 115.700 -0.229 0.000 2.473 52 S HA 0.546 5.016 4.470 0.001 0.000 0.307 52 S C -0.681 173.860 174.600 -0.098 0.000 1.094 52 S CA -0.643 57.464 58.200 -0.156 0.000 1.070 52 S CB 1.154 64.334 63.200 -0.034 0.000 1.019 52 S HN 0.662 nan 8.310 nan 0.000 0.480 53 L N 6.464 127.615 121.223 -0.120 0.000 2.295 53 L HA 0.314 4.654 4.340 0.001 0.000 0.288 53 L C 1.475 178.308 176.870 -0.061 0.000 1.079 53 L CA 0.158 54.928 54.840 -0.117 0.000 0.830 53 L CB 0.583 42.502 42.059 -0.233 0.000 1.200 53 L HN 1.071 nan 8.230 nan 0.000 0.438 54 T N 0.608 115.145 114.554 -0.028 0.000 3.009 54 T HA 0.055 4.405 4.350 0.001 0.000 0.258 54 T C 0.392 175.090 174.700 -0.003 0.000 1.063 54 T CA 0.159 62.257 62.100 -0.002 0.000 1.139 54 T CB 0.412 69.293 68.868 0.021 0.000 0.890 54 T HN 0.549 nan 8.240 nan 0.000 0.471 55 D N -0.693 119.696 120.400 -0.019 0.000 2.717 55 D HA 0.522 5.162 4.640 0.001 0.000 0.223 55 D C -2.227 174.061 176.300 -0.021 0.000 1.240 55 D CA -0.719 53.273 54.000 -0.013 0.000 0.801 55 D CB 2.008 42.794 40.800 -0.023 0.000 1.556 55 D HN 0.225 nan 8.370 nan 0.000 0.462 56 L N 1.889 123.111 121.223 -0.002 0.000 2.404 56 L HA 0.630 4.970 4.340 0.001 0.000 0.272 56 L C -1.375 175.490 176.870 -0.009 0.000 0.980 56 L CA -0.235 54.601 54.840 -0.008 0.000 0.836 56 L CB 1.775 43.847 42.059 0.021 0.000 1.238 56 L HN 0.427 nan 8.230 nan 0.000 0.408 57 E N 4.779 124.959 120.200 -0.034 0.000 2.129 57 E HA 0.520 4.871 4.350 0.001 0.000 0.268 57 E C -1.250 175.281 176.600 -0.116 0.000 0.900 57 E CA -0.500 55.878 56.400 -0.036 0.000 0.755 57 E CB 1.190 30.889 29.700 -0.001 0.000 1.117 57 E HN 0.660 nan 8.360 nan 0.000 0.410 58 I N 3.637 124.170 120.570 -0.061 0.000 2.321 58 I HA 0.179 4.349 4.170 0.001 0.000 0.291 58 I C -0.352 175.743 176.117 -0.035 0.000 0.998 58 I CA -0.583 60.673 61.300 -0.073 0.000 1.227 58 I CB 0.728 38.724 38.000 -0.005 0.000 1.368 58 I HN 0.491 nan 8.210 nan 0.000 0.466 59 W N 6.104 127.361 121.300 -0.071 0.000 1.371 59 W HA 0.123 4.784 4.660 0.001 0.000 0.482 59 W C 1.642 178.010 176.519 -0.250 0.000 0.640 59 W CA -0.683 56.603 57.345 -0.097 0.000 2.164 59 W CB -0.926 28.518 29.460 -0.026 0.000 1.613 59 W HN 0.694 nan 8.180 nan 0.000 0.212 60 S N -0.582 114.877 115.700 -0.400 0.000 2.399 60 S HA -0.235 4.235 4.470 0.001 0.000 0.231 60 S C 1.610 175.850 174.600 -0.599 0.000 1.022 60 S CA 1.474 58.984 58.200 -1.150 0.000 0.983 60 S CB 0.058 62.795 63.200 -0.771 0.000 0.803 60 S HN 0.343 nan 8.310 nan 0.000 0.480 61 N N 1.841 120.403 118.700 -0.230 0.000 2.272 61 N HA 0.094 4.835 4.740 0.001 0.000 0.195 61 N C 0.177 175.567 175.510 -0.201 0.000 1.048 61 N CA 1.284 54.258 53.050 -0.126 0.000 0.912 61 N CB 0.148 38.579 38.487 -0.094 0.000 1.096 61 N HN 0.713 nan 8.380 nan 0.000 0.471 62 E N -0.172 119.902 120.200 -0.210 0.000 2.383 62 E HA 0.235 4.585 4.350 0.001 0.000 0.275 62 E C -1.523 174.937 176.600 -0.234 0.000 0.918 62 E CA -0.663 55.565 56.400 -0.287 0.000 0.764 62 E CB 1.011 30.583 29.700 -0.214 0.000 1.252 62 E HN -0.033 nan 8.360 nan 0.000 0.449 63 D N 1.962 122.250 120.400 -0.187 0.000 2.417 63 D HA 0.016 4.657 4.640 0.001 0.000 0.250 63 D C 0.905 177.058 176.300 -0.247 0.000 1.166 63 D CA 0.097 54.023 54.000 -0.123 0.000 0.881 63 D CB 1.022 41.815 40.800 -0.011 0.000 1.164 63 D HN 0.292 nan 8.370 nan 0.000 0.467 64 Q N 1.806 121.331 119.800 -0.459 0.000 2.230 64 Q HA 0.046 4.386 4.340 0.001 0.000 0.202 64 Q C 1.005 176.863 176.000 -0.236 0.000 0.963 64 Q CA 0.753 56.305 55.803 -0.418 0.000 0.866 64 Q CB 0.217 28.535 28.738 -0.701 0.000 0.931 64 Q HN 0.649 nan 8.270 nan 0.000 0.452 65 I N -3.032 117.445 120.570 -0.155 0.000 3.108 65 I HA 0.478 4.649 4.170 0.001 0.000 0.312 65 I C -0.324 175.788 176.117 -0.009 0.000 1.095 65 I CA -1.356 59.917 61.300 -0.046 0.000 1.000 65 I CB 1.667 39.680 38.000 0.021 0.000 1.229 65 I HN -0.330 nan 8.210 nan 0.000 0.454 66 N N 3.521 122.229 118.700 0.014 0.000 2.439 66 N HA 0.268 5.008 4.740 0.001 0.000 0.243 66 N C -0.742 174.786 175.510 0.031 0.000 1.088 66 N CA -0.441 52.620 53.050 0.017 0.000 0.940 66 N CB 0.263 38.760 38.487 0.017 0.000 1.180 66 N HN 0.505 nan 8.380 nan 0.000 0.505 67 I N 3.218 123.807 120.570 0.032 0.000 2.421 67 I HA 0.055 4.226 4.170 0.001 0.000 0.291 67 I C 0.802 176.936 176.117 0.029 0.000 1.089 67 I CA 0.254 61.574 61.300 0.034 0.000 1.354 67 I CB -0.171 37.853 38.000 0.040 0.000 1.413 67 I HN 0.469 nan 8.210 nan 0.000 0.513 68 Q N 3.208 123.024 119.800 0.027 0.000 2.240 68 Q HA 0.320 4.660 4.340 0.001 0.000 0.260 68 Q C 1.124 177.134 176.000 0.018 0.000 1.018 68 Q CA -0.595 55.222 55.803 0.022 0.000 0.898 68 Q CB 1.798 30.550 28.738 0.023 0.000 1.301 68 Q HN 0.688 nan 8.270 nan 0.000 0.469 69 S N -0.642 115.067 115.700 0.014 0.000 2.436 69 S HA 0.052 4.522 4.470 0.001 0.000 0.228 69 S C 0.928 175.533 174.600 0.009 0.000 1.014 69 S CA 0.223 58.429 58.200 0.010 0.000 0.950 69 S CB -0.019 63.185 63.200 0.007 0.000 0.784 69 S HN 0.601 nan 8.310 nan 0.000 0.504 70 A N 2.615 125.442 122.820 0.012 0.000 2.444 70 A HA 0.522 4.842 4.320 0.001 0.000 0.287 70 A C 1.493 179.087 177.584 0.017 0.000 1.195 70 A CA 0.013 52.057 52.037 0.012 0.000 0.858 70 A CB -0.251 18.758 19.000 0.014 0.000 1.117 70 A HN 0.485 nan 8.150 nan 0.000 0.521 71 S N 2.653 118.361 115.700 0.013 0.000 2.380 71 S HA -0.214 4.256 4.470 0.001 0.000 0.229 71 S C 1.907 176.524 174.600 0.028 0.000 1.043 71 S CA 1.998 60.208 58.200 0.017 0.000 1.038 71 S CB -0.516 62.690 63.200 0.011 0.000 0.872 71 S HN 0.693 nan 8.310 nan 0.000 0.456 72 S N 2.161 117.876 115.700 0.024 0.000 2.402 72 S HA -0.072 4.399 4.470 0.001 0.000 0.229 72 S C 1.414 176.038 174.600 0.039 0.000 1.021 72 S CA 1.359 59.576 58.200 0.029 0.000 0.974 72 S CB -0.521 62.690 63.200 0.018 0.000 0.800 72 S HN 0.555 nan 8.310 nan 0.000 0.484 73 D N 1.099 121.520 120.400 0.036 0.000 2.123 73 D HA -0.019 4.621 4.640 0.001 0.000 0.200 73 D C 2.015 178.349 176.300 0.058 0.000 0.976 73 D CA 1.183 55.208 54.000 0.041 0.000 0.831 73 D CB -0.576 40.243 40.800 0.031 0.000 0.974 73 D HN 0.284 nan 8.370 nan 0.000 0.469 74 T N 1.221 115.809 114.554 0.057 0.000 2.867 74 T HA -0.049 4.302 4.350 0.001 0.000 0.268 74 T C 1.831 176.606 174.700 0.125 0.000 1.057 74 T CA 0.185 62.330 62.100 0.075 0.000 1.136 74 T CB -0.100 68.795 68.868 0.044 0.000 0.874 74 T HN 0.080 nan 8.240 nan 0.000 0.466 75 L N 1.686 122.975 121.223 0.110 0.000 2.046 75 L HA -0.119 4.221 4.340 0.001 0.000 0.208 75 L C 2.003 178.966 176.870 0.155 0.000 1.077 75 L CA 1.820 56.748 54.840 0.147 0.000 0.747 75 L CB -0.983 41.133 42.059 0.094 0.000 0.896 75 L HN 0.374 nan 8.230 nan 0.000 0.432 76 N N -0.562 118.202 118.700 0.106 0.000 2.084 76 N HA -0.169 4.571 4.740 0.001 0.000 0.190 76 N C 1.828 177.399 175.510 0.101 0.000 1.030 76 N CA 1.285 54.386 53.050 0.085 0.000 0.849 76 N CB -0.028 38.495 38.487 0.060 0.000 1.012 76 N HN 0.416 nan 8.380 nan 0.000 0.423 77 A N 0.631 123.523 122.820 0.120 0.000 1.933 77 A HA -0.145 4.175 4.320 0.001 0.000 0.218 77 A C 1.891 179.595 177.584 0.199 0.000 1.175 77 A CA 0.957 53.073 52.037 0.132 0.000 0.628 77 A CB -0.739 18.330 19.000 0.114 0.000 0.814 77 A HN 0.379 nan 8.150 nan 0.000 0.444 78 F N 0.911 120.908 119.950 0.078 0.000 2.234 78 F HA 0.039 4.566 4.527 0.001 0.000 0.299 78 F C 2.422 178.302 175.800 0.134 0.000 1.087 78 F CA 0.574 58.640 58.000 0.109 0.000 1.340 78 F CB -0.440 38.611 39.000 0.085 0.000 1.031 78 F HN 0.245 nan 8.300 nan 0.000 0.500 79 A N 0.097 122.917 122.820 -0.001 0.000 1.898 79 A HA -0.131 4.190 4.320 0.001 0.000 0.216 79 A C 2.178 179.722 177.584 -0.067 0.000 1.181 79 A CA 1.569 53.560 52.037 -0.076 0.000 0.620 79 A CB -0.648 18.357 19.000 0.008 0.000 0.819 79 A HN 0.376 nan 8.150 nan 0.000 0.442 80 E N -1.305 118.896 120.200 0.002 0.000 2.077 80 E HA -0.229 4.122 4.350 0.001 0.000 0.193 80 E C 1.769 178.375 176.600 0.010 0.000 0.989 80 E CA 1.307 57.715 56.400 0.014 0.000 0.800 80 E CB -0.381 29.346 29.700 0.046 0.000 0.746 80 E HN 0.893 nan 8.360 nan 0.000 0.452 81 W N 2.351 123.613 121.300 -0.063 0.000 2.418 81 W HA -0.082 4.578 4.660 0.001 0.000 0.292 81 W C 2.418 178.870 176.519 -0.111 0.000 1.213 81 W CA 1.276 58.589 57.345 -0.054 0.000 1.283 81 W CB -0.022 29.446 29.460 0.013 0.000 1.119 81 W HN -0.100 nan 8.180 nan 0.000 0.542 82 R N 0.990 121.354 120.500 -0.227 0.000 2.080 82 R HA -0.226 4.115 4.340 0.001 0.000 0.236 82 R C 2.068 178.284 176.300 -0.140 0.000 1.137 82 R CA 2.237 58.192 56.100 -0.242 0.000 0.943 82 R CB -1.027 29.076 30.300 -0.328 0.000 0.846 82 R HN 0.309 nan 8.270 nan 0.000 0.431 83 E N -0.559 119.569 120.200 -0.120 0.000 2.038 83 E HA -0.177 4.174 4.350 0.001 0.000 0.195 83 E C 1.515 178.063 176.600 -0.087 0.000 1.000 83 E CA 2.198 58.549 56.400 -0.082 0.000 0.803 83 E CB -0.013 29.652 29.700 -0.059 0.000 0.750 83 E HN 0.577 nan 8.360 nan 0.000 0.448 84 T N -2.782 111.707 114.554 -0.109 0.000 3.081 84 T HA 0.034 4.384 4.350 0.001 0.000 0.250 84 T C 0.950 175.558 174.700 -0.154 0.000 1.100 84 T CA 0.921 62.959 62.100 -0.103 0.000 1.038 84 T CB 0.370 69.198 68.868 -0.066 0.000 0.962 84 T HN 0.074 nan 8.240 nan 0.000 0.516 85 D N -0.271 119.963 120.400 -0.276 0.000 3.165 85 D HA 0.219 4.859 4.640 0.001 0.000 0.264 85 D C 1.516 177.686 176.300 -0.217 0.000 1.363 85 D CA -0.281 53.529 54.000 -0.316 0.000 1.166 85 D CB -0.319 40.081 40.800 -0.667 0.000 1.291 85 D HN 0.089 nan 8.370 nan 0.000 0.390 86 L N 0.739 121.806 121.223 -0.259 0.000 2.046 86 L HA 0.099 4.440 4.340 0.001 0.000 0.208 86 L C 1.887 178.794 176.870 0.062 0.000 1.077 86 L CA 1.423 56.223 54.840 -0.067 0.000 0.747 86 L CB -0.545 41.488 42.059 -0.043 0.000 0.896 86 L HN 0.252 nan 8.230 nan 0.000 0.432 87 L N -0.496 120.786 121.223 0.098 0.000 2.395 87 L HA -0.059 4.281 4.340 0.001 0.000 0.218 87 L C 2.005 178.893 176.870 0.030 0.000 1.130 87 L CA 1.279 56.188 54.840 0.116 0.000 0.826 87 L CB -0.888 41.173 42.059 0.003 0.000 0.941 87 L HN 0.444 nan 8.230 nan 0.000 0.451 88 N N -0.655 118.041 118.700 -0.007 0.000 2.300 88 N HA -0.105 4.635 4.740 0.001 0.000 0.179 88 N C 1.852 177.361 175.510 -0.001 0.000 1.016 88 N CA 1.257 54.297 53.050 -0.016 0.000 0.876 88 N CB 0.150 38.614 38.487 -0.038 0.000 0.979 88 N HN 0.315 nan 8.380 nan 0.000 0.432 89 R N -0.872 119.632 120.500 0.008 0.000 2.103 89 R HA 0.240 4.580 4.340 0.001 0.000 0.212 89 R C 0.026 176.348 176.300 0.036 0.000 1.107 89 R CA 0.449 56.558 56.100 0.016 0.000 1.025 89 R CB 0.242 30.548 30.300 0.010 0.000 0.929 89 R HN -0.028 nan 8.270 nan 0.000 0.456 90 K N 1.512 121.952 120.400 0.066 0.000 2.274 90 K HA 0.221 4.541 4.320 0.001 0.000 0.262 90 K C -0.851 175.876 176.600 0.212 0.000 0.961 90 K CA -0.255 56.094 56.287 0.103 0.000 0.833 90 K CB 2.310 34.843 32.500 0.055 0.000 1.102 90 K HN -0.091 nan 8.250 nan 0.000 0.436 91 S N 4.128 119.909 115.700 0.136 0.000 2.481 91 S HA 0.143 4.614 4.470 0.001 0.000 0.276 91 S C -0.590 174.113 174.600 0.172 0.000 1.247 91 S CA -0.377 57.883 58.200 0.099 0.000 1.053 91 S CB -0.024 63.203 63.200 0.046 0.000 0.925 91 S HN 0.715 nan 8.310 nan 0.000 0.491 92 H N 2.276 121.353 119.070 0.011 0.000 3.064 92 H HA 0.371 4.927 4.556 0.001 0.000 0.352 92 H C -0.922 174.421 175.328 0.026 0.000 1.260 92 H CA -0.773 55.286 56.048 0.019 0.000 1.160 92 H CB 0.311 30.085 29.762 0.021 0.000 1.879 92 H HN 0.434 nan 8.280 nan 0.000 0.544 93 D N 0.380 120.803 120.400 0.037 0.000 2.162 93 D HA -0.029 4.611 4.640 0.001 0.000 0.205 93 D C 0.367 176.687 176.300 0.033 0.000 0.964 93 D CA 0.927 54.930 54.000 0.005 0.000 0.847 93 D CB 0.619 41.455 40.800 0.060 0.000 0.988 93 D HN 0.529 nan 8.370 nan 0.000 0.480 94 N N -0.322 118.475 118.700 0.161 0.000 2.277 94 N HA 0.474 5.214 4.740 0.001 0.000 0.286 94 N C -1.928 173.765 175.510 0.305 0.000 1.140 94 N CA -0.390 52.773 53.050 0.187 0.000 0.799 94 N CB 2.552 41.102 38.487 0.104 0.000 1.596 94 N HN -0.074 nan 8.380 nan 0.000 0.473 95 A N 2.497 125.489 122.820 0.285 0.000 2.335 95 A HA 0.492 4.812 4.320 0.001 0.000 0.304 95 A C -1.008 176.807 177.584 0.385 0.000 1.118 95 A CA -0.615 51.605 52.037 0.304 0.000 0.757 95 A CB 1.313 20.495 19.000 0.303 0.000 1.188 95 A HN 0.571 nan 8.150 nan 0.000 0.460 96 Q N 1.119 121.070 119.800 0.252 0.000 2.312 96 Q HA 0.487 4.828 4.340 0.001 0.000 0.263 96 Q C -1.431 174.532 176.000 -0.061 0.000 0.995 96 Q CA -0.771 55.111 55.803 0.132 0.000 0.853 96 Q CB 2.545 31.325 28.738 0.070 0.000 1.300 96 Q HN 0.684 nan 8.270 nan 0.000 0.448 97 L N 3.147 124.175 121.223 -0.325 0.000 2.287 97 L HA 0.377 4.718 4.340 0.001 0.000 0.287 97 L C -1.284 175.431 176.870 -0.258 0.000 1.022 97 L CA -0.624 53.892 54.840 -0.541 0.000 0.814 97 L CB 1.036 42.413 42.059 -1.137 0.000 1.217 97 L HN 0.492 nan 8.230 nan 0.000 0.420 98 L N 5.217 126.331 121.223 -0.181 0.000 2.288 98 L HA 0.466 4.807 4.340 0.001 0.000 0.283 98 L C 0.100 176.930 176.870 -0.067 0.000 1.072 98 L CA 0.514 55.302 54.840 -0.086 0.000 0.862 98 L CB 0.614 42.639 42.059 -0.056 0.000 1.245 98 L HN 0.806 nan 8.230 nan 0.000 0.432 99 T N 2.655 117.179 114.554 -0.050 0.000 2.925 99 T HA 0.691 5.041 4.350 0.001 0.000 0.285 99 T C 0.546 175.257 174.700 0.018 0.000 1.021 99 T CA 0.020 62.108 62.100 -0.020 0.000 1.042 99 T CB 1.584 70.431 68.868 -0.036 0.000 1.037 99 T HN 0.620 nan 8.240 nan 0.000 0.481 100 A N 4.165 127.003 122.820 0.028 0.000 2.564 100 A HA 0.427 4.747 4.320 0.001 0.000 0.279 100 A C 0.477 178.073 177.584 0.019 0.000 1.232 100 A CA -0.437 51.618 52.037 0.029 0.000 0.950 100 A CB -0.377 18.640 19.000 0.027 0.000 1.138 100 A HN 0.797 nan 8.150 nan 0.000 0.526 101 I N 0.075 120.657 120.570 0.019 0.000 2.581 101 I HA 0.135 4.305 4.170 0.001 0.000 0.288 101 I C 0.429 176.552 176.117 0.011 0.000 1.047 101 I CA -0.344 60.965 61.300 0.015 0.000 1.374 101 I CB 0.953 38.964 38.000 0.017 0.000 1.423 101 I HN 0.302 nan 8.210 nan 0.000 0.549 102 E N 7.547 127.751 120.200 0.006 0.000 1.858 102 E HA 0.162 4.512 4.350 0.001 0.000 0.267 102 E C -0.759 175.840 176.600 -0.002 0.000 1.215 102 E CA -0.424 55.977 56.400 0.002 0.000 0.952 102 E CB 0.278 29.977 29.700 -0.002 0.000 1.058 102 E HN 0.524 nan 8.360 nan 0.000 0.407 103 L N 4.759 125.980 121.223 -0.005 0.000 2.584 103 L HA -0.094 4.246 4.340 0.001 0.000 0.272 103 L C 1.332 178.195 176.870 -0.012 0.000 1.195 103 L CA -0.188 54.647 54.840 -0.008 0.000 0.920 103 L CB 0.100 42.152 42.059 -0.012 0.000 1.173 103 L HN 0.684 nan 8.230 nan 0.000 0.489 104 D N 2.564 122.960 120.400 -0.006 0.000 1.499 104 D HA -0.307 4.334 4.640 0.001 0.000 0.618 104 D C 1.094 177.388 176.300 -0.011 0.000 0.722 104 D CA 2.347 56.343 54.000 -0.007 0.000 1.719 104 D CB 0.050 40.849 40.800 -0.002 0.000 0.667 104 D HN 0.727 nan 8.370 nan 0.000 0.275 105 E N 1.249 121.441 120.200 -0.013 0.000 2.422 105 E HA 0.060 4.411 4.350 0.001 0.000 0.267 105 E C -0.620 175.964 176.600 -0.026 0.000 1.466 105 E CA 0.133 56.523 56.400 -0.016 0.000 1.767 105 E CB -0.528 29.164 29.700 -0.012 0.000 1.471 105 E HN 0.469 nan 8.360 nan 0.000 0.446 106 E N 0.100 120.282 120.200 -0.031 0.000 2.389 106 E HA -0.138 4.213 4.350 0.001 0.000 0.243 106 E C -0.834 175.728 176.600 -0.064 0.000 1.154 106 E CA 0.684 57.056 56.400 -0.046 0.000 0.723 106 E CB -1.713 27.959 29.700 -0.046 0.000 1.261 106 E HN 0.385 nan 8.360 nan 0.000 0.390 107 T N 0.716 115.238 114.554 -0.054 0.000 2.817 107 T HA 0.331 4.681 4.350 0.001 0.000 0.293 107 T C 0.843 175.492 174.700 -0.085 0.000 0.964 107 T CA -0.462 61.602 62.100 -0.060 0.000 1.085 107 T CB 0.877 69.727 68.868 -0.030 0.000 0.921 107 T HN 0.056 nan 8.240 nan 0.000 0.502 108 L N 2.635 123.777 121.223 -0.134 0.000 2.769 108 L HA 0.514 4.854 4.340 0.001 0.000 0.240 108 L C 1.102 177.911 176.870 -0.101 0.000 1.163 108 L CA 0.209 54.935 54.840 -0.190 0.000 0.962 108 L CB 0.122 41.903 42.059 -0.464 0.000 1.258 108 L HN 0.932 nan 8.230 nan 0.000 0.513 109 G N -0.377 108.396 108.800 -0.045 0.000 2.384 109 G HA2 0.473 4.434 3.960 0.001 0.000 0.300 109 G HA3 0.473 4.434 3.960 0.001 0.000 0.300 109 G C -2.440 172.490 174.900 0.050 0.000 1.582 109 G CA -0.581 44.530 45.100 0.017 0.000 0.875 109 G HN -0.133 nan 8.290 nan 0.000 0.628 110 L N 0.476 121.743 121.223 0.073 0.000 2.549 110 L HA 0.911 5.251 4.340 0.001 0.000 0.259 110 L C -0.632 176.284 176.870 0.077 0.000 0.934 110 L CA 0.183 55.063 54.840 0.068 0.000 0.865 110 L CB 2.053 44.132 42.059 0.034 0.000 1.352 110 L HN 1.984 nan 8.230 nan 0.000 0.410 111 A N 4.686 127.536 122.820 0.049 0.000 2.547 111 A HA 0.898 5.219 4.320 0.001 0.000 0.297 111 A C -3.040 174.516 177.584 -0.045 0.000 1.056 111 A CA -1.057 51.009 52.037 0.049 0.000 0.688 111 A CB 1.588 20.660 19.000 0.119 0.000 1.282 111 A HN 0.416 nan 8.150 nan 0.000 0.400 112 P HA 0.351 nan 4.420 nan 0.000 0.274 112 P C -0.601 176.643 177.300 -0.093 0.000 1.231 112 P CA -0.227 62.832 63.100 -0.068 0.000 0.790 112 P CB 0.904 32.588 31.700 -0.026 0.000 0.951 113 L N 1.833 122.980 121.223 -0.126 0.000 2.331 113 L HA 0.428 4.768 4.340 0.001 0.000 0.278 113 L C 1.166 177.965 176.870 -0.118 0.000 1.106 113 L CA 0.823 55.586 54.840 -0.128 0.000 0.824 113 L CB -0.115 41.856 42.059 -0.146 0.000 1.142 113 L HN 0.800 nan 8.230 nan 0.000 0.443 114 G N 2.125 110.818 108.800 -0.178 0.000 2.295 114 G HA2 -0.301 3.660 3.960 0.001 0.000 0.287 114 G HA3 -0.301 3.660 3.960 0.001 0.000 0.287 114 G C 0.469 175.259 174.900 -0.183 0.000 1.055 114 G CA 0.561 45.556 45.100 -0.176 0.000 0.922 114 G HN 0.897 nan 8.290 nan 0.000 0.503 115 T N -3.386 111.064 114.554 -0.174 0.000 3.132 115 T HA 0.550 4.900 4.350 0.001 0.000 0.274 115 T C 0.932 175.635 174.700 0.005 0.000 1.011 115 T CA 0.414 62.444 62.100 -0.117 0.000 0.899 115 T CB 0.381 69.219 68.868 -0.050 0.000 1.089 115 T HN 0.540 nan 8.240 nan 0.000 0.543 116 M N 2.020 121.664 119.600 0.075 0.000 2.260 116 M HA 0.292 4.772 4.480 0.001 0.000 0.348 116 M C 0.567 177.032 176.300 0.275 0.000 1.342 116 M CA 0.065 55.471 55.300 0.176 0.000 1.040 116 M CB -0.979 31.752 32.600 0.220 0.000 1.810 116 M HN 0.517 nan 8.290 nan 0.000 0.453 117 c N 2.491 121.196 118.600 0.176 0.000 4.761 117 c HA -0.165 4.405 4.570 0.001 0.000 0.250 117 c C 0.017 174.189 174.090 0.137 0.000 1.232 117 c CA 0.527 56.945 56.329 0.150 0.000 1.596 117 c CB -3.080 39.542 42.510 0.186 0.000 1.604 117 c HN 1.016 nan 8.230 nan 0.000 0.685 118 D N 0.625 121.105 120.400 0.133 0.000 2.225 118 D HA 0.421 5.061 4.640 0.001 0.000 0.248 118 D C -0.702 175.617 176.300 0.031 0.000 1.096 118 D CA -1.461 52.604 54.000 0.109 0.000 0.863 118 D CB 1.306 42.178 40.800 0.122 0.000 1.156 118 D HN 0.078 nan 8.370 nan 0.000 0.450 119 P HA -0.175 nan 4.420 nan 0.000 0.216 119 P C 0.792 178.072 177.300 -0.033 0.000 1.153 119 P CA 1.396 64.478 63.100 -0.030 0.000 0.858 119 P CB 0.298 31.985 31.700 -0.022 0.000 0.789 120 K N -1.154 119.240 120.400 -0.010 0.000 2.121 120 K HA 0.077 4.398 4.320 0.001 0.000 0.203 120 K C 1.612 178.208 176.600 -0.006 0.000 1.041 120 K CA 0.755 57.034 56.287 -0.014 0.000 0.969 120 K CB -0.446 32.055 32.500 0.001 0.000 0.799 120 K HN -0.121 nan 8.250 nan 0.000 0.456 121 L N 1.230 122.463 121.223 0.016 0.000 2.591 121 L HA 0.165 4.505 4.340 0.001 0.000 0.228 121 L C 0.680 177.570 176.870 0.034 0.000 1.133 121 L CA 0.731 55.586 54.840 0.025 0.000 0.880 121 L CB -0.428 41.645 42.059 0.023 0.000 1.033 121 L HN 0.064 nan 8.230 nan 0.000 0.450 122 S N 1.403 117.124 115.700 0.034 0.000 4.175 122 S HA 0.335 4.806 4.470 0.001 0.000 0.193 122 S C 0.243 174.894 174.600 0.085 0.000 1.373 122 S CA -0.291 57.940 58.200 0.052 0.000 0.908 122 S CB -1.139 62.086 63.200 0.042 0.000 1.547 122 S HN 0.334 nan 8.310 nan 0.000 0.440 123 I N -1.453 119.181 120.570 0.106 0.000 3.354 123 I HA 1.031 5.201 4.170 0.001 0.000 0.316 123 I C -0.122 176.113 176.117 0.197 0.000 1.182 123 I CA -1.330 60.088 61.300 0.197 0.000 0.942 123 I CB 1.869 40.004 38.000 0.225 0.000 1.299 123 I HN 0.260 nan 8.210 nan 0.000 0.473 124 G N 1.563 110.521 108.800 0.263 0.000 2.616 124 G HA2 0.587 4.547 3.960 0.001 0.000 0.294 124 G HA3 0.587 4.547 3.960 0.001 0.000 0.294 124 G C -1.661 173.307 174.900 0.114 0.000 1.489 124 G CA -0.765 44.439 45.100 0.172 0.000 0.836 124 G HN 1.057 nan 8.290 nan 0.000 0.527 125 I N -0.852 119.753 120.570 0.059 0.000 2.406 125 I HA 0.838 5.008 4.170 0.001 0.000 0.290 125 I C -0.970 175.150 176.117 0.005 0.000 0.999 125 I CA -1.269 60.013 61.300 -0.030 0.000 1.124 125 I CB 2.127 40.105 38.000 -0.037 0.000 1.289 125 I HN 0.213 nan 8.210 nan 0.000 0.441 126 V N 5.632 125.538 119.914 -0.013 0.000 2.495 126 V HA 0.382 4.502 4.120 0.001 0.000 0.298 126 V C -0.136 175.977 176.094 0.032 0.000 1.031 126 V CA -0.468 61.850 62.300 0.031 0.000 0.871 126 V CB 1.634 33.481 31.823 0.041 0.000 0.988 126 V HN 0.832 nan 8.190 nan 0.000 0.432 127 Q N 1.958 121.804 119.800 0.078 0.000 2.243 127 Q HA 0.261 4.602 4.340 0.001 0.000 0.252 127 Q C -0.841 175.255 176.000 0.160 0.000 0.909 127 Q CA -0.580 55.278 55.803 0.092 0.000 0.922 127 Q CB 1.441 30.220 28.738 0.068 0.000 1.215 127 Q HN 0.816 nan 8.270 nan 0.000 0.427 128 D N 1.897 122.355 120.400 0.095 0.000 2.455 128 D HA 0.019 4.659 4.640 0.001 0.000 0.234 128 D C 0.442 176.787 176.300 0.074 0.000 1.224 128 D CA 0.229 54.270 54.000 0.067 0.000 0.999 128 D CB 0.002 40.860 40.800 0.098 0.000 1.072 128 D HN 0.577 nan 8.370 nan 0.000 0.514 129 H N 0.219 119.291 119.070 0.003 0.000 2.893 129 H HA 0.358 4.915 4.556 0.001 0.000 0.270 129 H C -0.259 175.061 175.328 -0.013 0.000 1.095 129 H CA -0.570 55.471 56.048 -0.012 0.000 1.186 129 H CB 0.463 30.210 29.762 -0.025 0.000 1.562 129 H HN 0.079 nan 8.280 nan 0.000 0.536 130 S N 0.915 116.379 115.700 -0.395 0.000 2.572 130 S HA 0.263 4.733 4.470 0.001 0.000 0.274 130 S C -2.383 172.125 174.600 -0.153 0.000 1.150 130 S CA -1.294 56.752 58.200 -0.257 0.000 0.944 130 S CB 1.765 64.739 63.200 -0.376 0.000 1.071 130 S HN 0.128 nan 8.310 nan 0.000 0.479 131 P HA 0.215 nan 4.420 nan 0.000 0.242 131 P C -0.165 177.117 177.300 -0.031 0.000 1.197 131 P CA 0.268 63.357 63.100 -0.018 0.000 0.765 131 P CB -0.141 31.555 31.700 -0.006 0.000 0.936 132 I N 1.163 121.688 120.570 -0.074 0.000 2.307 132 I HA 0.185 4.355 4.170 0.001 0.000 0.289 132 I C 1.227 177.263 176.117 -0.135 0.000 1.021 132 I CA -0.672 60.577 61.300 -0.085 0.000 1.224 132 I CB 0.784 38.733 38.000 -0.084 0.000 1.376 132 I HN -0.266 nan 8.210 nan 0.000 0.470 133 N N 3.885 122.524 118.700 -0.101 0.000 2.503 133 N HA -0.174 4.566 4.740 0.001 0.000 0.189 133 N C 1.533 176.853 175.510 -0.316 0.000 1.048 133 N CA 1.063 54.055 53.050 -0.098 0.000 0.905 133 N CB 0.099 38.634 38.487 0.079 0.000 0.951 133 N HN 0.562 nan 8.380 nan 0.000 0.446 134 L N 0.607 121.512 121.223 -0.530 0.000 2.068 134 L HA 0.081 4.421 4.340 0.001 0.000 0.204 134 L C 1.897 178.531 176.870 -0.393 0.000 1.076 134 L CA 1.122 55.498 54.840 -0.774 0.000 0.753 134 L CB -0.348 41.332 42.059 -0.631 0.000 0.910 134 L HN 0.021 nan 8.230 nan 0.000 0.439 135 L N -0.951 120.105 121.223 -0.279 0.000 2.362 135 L HA -0.114 4.227 4.340 0.001 0.000 0.219 135 L C 2.147 178.910 176.870 -0.178 0.000 1.134 135 L CA 0.388 55.093 54.840 -0.225 0.000 0.807 135 L CB -0.480 41.509 42.059 -0.117 0.000 0.927 135 L HN 0.355 nan 8.230 nan 0.000 0.447 136 M N -0.781 118.704 119.600 -0.190 0.000 2.394 136 M HA 0.081 4.561 4.480 0.001 0.000 0.266 136 M C 2.301 178.585 176.300 -0.027 0.000 1.098 136 M CA 1.090 56.316 55.300 -0.124 0.000 1.149 136 M CB -1.101 31.418 32.600 -0.135 0.000 1.369 136 M HN 0.219 nan 8.290 nan 0.000 0.450 137 G N -0.311 108.472 108.800 -0.028 0.000 2.402 137 G HA2 -0.128 3.833 3.960 0.001 0.000 0.216 137 G HA3 -0.128 3.833 3.960 0.001 0.000 0.216 137 G C 1.602 176.611 174.900 0.181 0.000 1.162 137 G CA 0.807 45.974 45.100 0.112 0.000 0.777 137 G HN 0.326 nan 8.290 nan 0.000 0.539 138 V N 0.906 120.839 119.914 0.031 0.000 2.427 138 V HA -0.137 3.984 4.120 0.001 0.000 0.248 138 V C 3.002 179.042 176.094 -0.090 0.000 1.051 138 V CA 2.826 65.001 62.300 -0.208 0.000 1.048 138 V CB -0.619 30.767 31.823 -0.729 0.000 0.666 138 V HN 0.408 nan 8.190 nan 0.000 0.456 139 T N -0.026 114.511 114.554 -0.028 0.000 2.674 139 T HA -0.238 4.113 4.350 0.001 0.000 0.265 139 T C 1.771 176.545 174.700 0.123 0.000 1.039 139 T CA 2.327 64.457 62.100 0.049 0.000 1.150 139 T CB -0.305 68.648 68.868 0.142 0.000 0.864 139 T HN 0.496 nan 8.240 nan 0.000 0.427 140 M N 0.675 120.348 119.600 0.121 0.000 2.254 140 M HA 0.054 4.534 4.480 0.001 0.000 0.265 140 M C 2.322 178.743 176.300 0.201 0.000 1.066 140 M CA 1.181 56.566 55.300 0.142 0.000 1.123 140 M CB -0.179 32.487 32.600 0.109 0.000 1.388 140 M HN 0.292 nan 8.290 nan 0.000 0.425 141 A N -1.152 121.811 122.820 0.239 0.000 1.968 141 A HA -0.210 4.111 4.320 0.001 0.000 0.217 141 A C 1.729 179.483 177.584 0.283 0.000 1.169 141 A CA 1.844 54.099 52.037 0.364 0.000 0.638 141 A CB -0.979 18.221 19.000 0.334 0.000 0.812 141 A HN 0.734 nan 8.150 nan 0.000 0.446 142 H N -0.125 118.980 119.070 0.060 0.000 2.299 142 H HA -0.079 4.478 4.556 0.001 0.000 0.302 142 H C 1.958 177.314 175.328 0.047 0.000 1.078 142 H CA 1.855 57.905 56.048 0.003 0.000 1.323 142 H CB 0.120 29.863 29.762 -0.032 0.000 1.381 142 H HN 0.343 nan 8.280 nan 0.000 0.498 143 E N 0.575 120.941 120.200 0.276 0.000 2.110 143 E HA -0.144 4.207 4.350 0.001 0.000 0.193 143 E C 2.557 179.249 176.600 0.154 0.000 0.988 143 E CA 0.725 57.278 56.400 0.254 0.000 0.804 143 E CB -0.364 29.474 29.700 0.229 0.000 0.745 143 E HN 0.532 nan 8.360 nan 0.000 0.458 144 L N 0.370 121.683 121.223 0.149 0.000 2.083 144 L HA -0.096 4.244 4.340 0.001 0.000 0.209 144 L C 2.411 179.319 176.870 0.063 0.000 1.083 144 L CA 1.209 56.110 54.840 0.101 0.000 0.752 144 L CB -0.606 41.517 42.059 0.107 0.000 0.899 144 L HN 0.201 nan 8.230 nan 0.000 0.433 145 G N -1.481 107.379 108.800 0.099 0.000 2.440 145 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 145 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 145 G C 1.376 176.160 174.900 -0.193 0.000 1.154 145 G CA 0.482 45.557 45.100 -0.040 0.000 0.767 145 G HN 0.362 nan 8.290 nan 0.000 0.552 146 H N 0.647 119.612 119.070 -0.174 0.000 2.387 146 H HA -0.022 4.535 4.556 0.001 0.000 0.299 146 H C 2.560 177.749 175.328 -0.232 0.000 1.090 146 H CA 1.296 57.209 56.048 -0.225 0.000 1.332 146 H CB -0.335 29.325 29.762 -0.170 0.000 1.386 146 H HN 0.461 nan 8.280 nan 0.000 0.516 147 N N 0.398 119.064 118.700 -0.056 0.000 2.205 147 N HA -0.099 4.642 4.740 0.001 0.000 0.186 147 N C 0.994 176.271 175.510 -0.389 0.000 1.015 147 N CA 0.331 53.297 53.050 -0.140 0.000 0.862 147 N CB 0.004 38.455 38.487 -0.059 0.000 0.986 147 N HN 0.181 nan 8.380 nan 0.000 0.429 148 L N 0.125 121.077 121.223 -0.451 0.000 2.688 148 L HA 0.230 4.571 4.340 0.001 0.000 0.234 148 L C 0.994 177.305 176.870 -0.930 0.000 1.192 148 L CA -0.256 54.100 54.840 -0.806 0.000 0.984 148 L CB -0.175 41.690 42.059 -0.323 0.000 1.232 148 L HN 0.187 nan 8.230 nan 0.000 0.465 149 G N 0.182 108.568 108.800 -0.690 0.000 2.160 149 G HA2 -0.317 3.644 3.960 0.001 0.000 0.251 149 G HA3 -0.317 3.644 3.960 0.001 0.000 0.251 149 G C 0.209 175.001 174.900 -0.181 0.000 1.008 149 G CA -0.044 44.871 45.100 -0.309 0.000 0.724 149 G HN 0.334 nan 8.290 nan 0.000 0.514 150 M N 0.841 120.291 119.600 -0.252 0.000 2.108 150 M HA 0.381 4.861 4.480 0.001 0.000 0.354 150 M C 0.626 176.594 176.300 -0.553 0.000 1.229 150 M CA -0.067 55.005 55.300 -0.380 0.000 1.081 150 M CB 0.891 33.333 32.600 -0.263 0.000 1.606 150 M HN 0.240 nan 8.290 nan 0.000 0.467 151 E N 1.023 120.564 120.200 -1.098 0.000 2.292 151 E HA 0.283 4.634 4.350 0.001 0.000 0.258 151 E C -0.713 175.640 176.600 -0.412 0.000 1.115 151 E CA -0.616 55.351 56.400 -0.722 0.000 0.929 151 E CB 0.839 30.102 29.700 -0.729 0.000 1.161 151 E HN 0.581 nan 8.360 nan 0.000 0.453 152 H N -0.082 118.953 119.070 -0.058 0.000 2.660 152 H HA 0.069 4.625 4.556 0.001 0.000 0.374 152 H C -0.301 175.075 175.328 0.079 0.000 1.291 152 H CA -0.355 55.713 56.048 0.033 0.000 1.437 152 H CB 0.711 30.537 29.762 0.107 0.000 1.509 152 H HN 0.337 nan 8.280 nan 0.000 0.614 153 D N -0.632 119.919 120.400 0.251 0.000 2.595 153 D HA 0.230 4.870 4.640 0.001 0.000 0.268 153 D C 0.557 176.932 176.300 0.124 0.000 1.181 153 D CA -0.477 53.627 54.000 0.174 0.000 1.085 153 D CB 0.502 41.381 40.800 0.131 0.000 1.186 153 D HN 0.634 nan 8.370 nan 0.000 0.621 154 G N -0.727 108.123 108.800 0.083 0.000 2.562 154 G HA2 0.258 4.218 3.960 0.001 0.000 0.275 154 G HA3 0.258 4.218 3.960 0.001 0.000 0.275 154 G C 0.868 175.783 174.900 0.025 0.000 1.196 154 G CA -0.322 44.809 45.100 0.052 0.000 0.908 154 G HN 0.413 nan 8.290 nan 0.000 0.524 155 K N -0.855 119.550 120.400 0.008 0.000 2.155 155 K HA -0.009 4.311 4.320 0.001 0.000 0.203 155 K C 0.770 177.362 176.600 -0.013 0.000 1.052 155 K CA 1.343 57.623 56.287 -0.012 0.000 0.948 155 K CB 0.212 32.701 32.500 -0.018 0.000 0.728 155 K HN 0.359 nan 8.250 nan 0.000 0.448 156 D N 0.888 121.284 120.400 -0.006 0.000 2.561 156 D HA 0.052 4.693 4.640 0.001 0.000 0.232 156 D C -1.067 175.228 176.300 -0.008 0.000 1.198 156 D CA -0.382 53.611 54.000 -0.011 0.000 0.826 156 D CB -0.001 40.794 40.800 -0.007 0.000 0.992 156 D HN 0.266 nan 8.370 nan 0.000 0.490 157 c N 1.010 119.608 118.600 -0.004 0.000 2.499 157 c HA 0.572 5.143 4.570 0.001 0.000 0.386 157 c C -0.326 173.754 174.090 -0.017 0.000 1.293 157 c CA -0.366 55.965 56.329 0.003 0.000 1.884 157 c CB -1.395 41.128 42.510 0.022 0.000 2.509 157 c HN 0.378 nan 8.230 nan 0.000 0.566 158 L N 5.445 126.658 121.223 -0.016 0.000 2.434 158 L HA 0.598 4.939 4.340 0.001 0.000 0.260 158 L C -0.252 176.607 176.870 -0.017 0.000 0.983 158 L CA -0.593 54.228 54.840 -0.032 0.000 0.820 158 L CB 1.883 43.920 42.059 -0.037 0.000 1.361 158 L HN 0.588 nan 8.230 nan 0.000 0.410 159 R N 1.508 121.994 120.500 -0.024 0.000 2.513 159 R HA 0.528 4.868 4.340 0.001 0.000 0.283 159 R C 0.207 176.500 176.300 -0.012 0.000 1.535 159 R CA 0.608 56.704 56.100 -0.005 0.000 1.315 159 R CB 0.960 31.265 30.300 0.009 0.000 1.163 159 R HN 0.899 nan 8.270 nan 0.000 0.573 160 G N 1.831 110.624 108.800 -0.011 0.000 2.552 160 G HA2 -0.402 3.559 3.960 0.001 0.000 0.267 160 G HA3 -0.402 3.559 3.960 0.001 0.000 0.267 160 G C 0.480 175.364 174.900 -0.028 0.000 1.174 160 G CA 0.150 45.243 45.100 -0.012 0.000 0.955 160 G HN 0.628 nan 8.290 nan 0.000 0.546 161 A N -0.181 122.619 122.820 -0.034 0.000 2.220 161 A HA 0.680 5.001 4.320 0.001 0.000 0.211 161 A C 1.427 178.955 177.584 -0.092 0.000 1.176 161 A CA 1.686 53.691 52.037 -0.054 0.000 0.834 161 A CB -0.069 18.906 19.000 -0.042 0.000 0.868 161 A HN 1.416 nan 8.150 nan 0.000 0.488 162 S N 0.154 115.801 115.700 -0.087 0.000 2.580 162 S HA 0.524 4.994 4.470 0.001 0.000 0.274 162 S C -0.151 174.345 174.600 -0.172 0.000 1.329 162 S CA -0.325 57.792 58.200 -0.139 0.000 1.036 162 S CB 0.803 63.957 63.200 -0.076 0.000 0.919 162 S HN 0.360 nan 8.310 nan 0.000 0.515 163 L N 1.803 122.850 121.223 -0.294 0.000 2.292 163 L HA 0.310 4.650 4.340 0.001 0.000 0.284 163 L C -0.164 176.640 176.870 -0.110 0.000 1.065 163 L CA -0.777 53.927 54.840 -0.227 0.000 0.806 163 L CB 0.492 42.328 42.059 -0.372 0.000 1.175 163 L HN 0.642 nan 8.230 nan 0.000 0.431 164 c N 3.949 122.511 118.600 -0.063 0.000 2.634 164 c HA 0.058 4.629 4.570 0.001 0.000 0.418 164 c C 2.209 176.256 174.090 -0.070 0.000 1.373 164 c CA -0.427 55.872 56.329 -0.051 0.000 1.756 164 c CB -0.556 41.958 42.510 0.008 0.000 2.589 164 c HN 0.757 nan 8.230 nan 0.000 0.602 165 I N 2.454 122.883 120.570 -0.235 0.000 2.361 165 I HA -0.160 4.011 4.170 0.001 0.000 0.251 165 I C 1.867 177.969 176.117 -0.026 0.000 1.133 165 I CA 1.351 62.448 61.300 -0.338 0.000 1.413 165 I CB -0.168 37.229 38.000 -1.006 0.000 1.073 165 I HN 0.636 nan 8.210 nan 0.000 0.424 166 M N 0.900 120.517 119.600 0.027 0.000 2.652 166 M HA 0.116 4.597 4.480 0.001 0.000 0.226 166 M C 0.595 177.036 176.300 0.235 0.000 1.244 166 M CA 0.277 55.642 55.300 0.108 0.000 0.986 166 M CB -1.325 31.286 32.600 0.018 0.000 1.666 166 M HN 0.080 nan 8.290 nan 0.000 0.460 167 R N 0.631 121.209 120.500 0.130 0.000 2.738 167 R HA 0.036 4.377 4.340 0.001 0.000 0.268 167 R C -1.341 174.880 176.300 -0.132 0.000 1.062 167 R CA -1.070 55.038 56.100 0.013 0.000 1.158 167 R CB 0.111 30.398 30.300 -0.021 0.000 1.046 167 R HN -0.023 nan 8.270 nan 0.000 0.493 168 P HA 0.014 nan 4.420 nan 0.000 0.221 168 P C 0.019 177.119 177.300 -0.333 0.000 1.155 168 P CA 0.661 63.425 63.100 -0.559 0.000 0.812 168 P CB 0.412 31.887 31.700 -0.374 0.000 0.801 169 G N -0.630 108.043 108.800 -0.213 0.000 2.537 169 G HA2 0.533 4.494 3.960 0.001 0.000 0.308 169 G HA3 0.533 4.494 3.960 0.001 0.000 0.308 169 G C -1.783 173.028 174.900 -0.147 0.000 1.237 169 G CA -0.338 44.659 45.100 -0.172 0.000 0.968 169 G HN 0.018 nan 8.290 nan 0.000 0.481 170 L N 1.125 122.266 121.223 -0.137 0.000 2.257 170 L HA 0.603 4.944 4.340 0.001 0.000 0.290 170 L C 0.157 177.012 176.870 -0.025 0.000 1.044 170 L CA -0.295 54.494 54.840 -0.086 0.000 0.810 170 L CB 0.900 42.890 42.059 -0.116 0.000 1.193 170 L HN 0.408 nan 8.230 nan 0.000 0.425 171 T N 4.585 119.155 114.554 0.026 0.000 2.859 171 T HA 0.412 4.762 4.350 0.001 0.000 0.281 171 T C -0.147 174.609 174.700 0.093 0.000 1.005 171 T CA -0.759 61.357 62.100 0.027 0.000 1.025 171 T CB 1.197 70.062 68.868 -0.006 0.000 0.977 171 T HN 0.422 nan 8.240 nan 0.000 0.458 172 K N 1.460 121.898 120.400 0.062 0.000 2.298 172 K HA 0.590 4.911 4.320 0.001 0.000 0.280 172 K C 0.439 177.054 176.600 0.025 0.000 1.032 172 K CA -0.376 55.967 56.287 0.094 0.000 0.958 172 K CB 0.888 33.419 32.500 0.051 0.000 0.978 172 K HN 0.803 nan 8.250 nan 0.000 0.472 173 G N 1.119 109.942 108.800 0.038 0.000 2.619 173 G HA2 0.292 4.253 3.960 0.001 0.000 0.305 173 G HA3 0.292 4.253 3.960 0.001 0.000 0.305 173 G C -0.539 174.330 174.900 -0.052 0.000 1.330 173 G CA -0.668 44.333 45.100 -0.166 0.000 0.789 173 G HN 0.560 nan 8.290 nan 0.000 0.487 174 R N -0.908 119.523 120.500 -0.114 0.000 2.469 174 R HA 0.303 4.643 4.340 0.001 0.000 0.250 174 R C 0.382 176.707 176.300 0.042 0.000 0.909 174 R CA 0.525 56.636 56.100 0.018 0.000 1.050 174 R CB 1.105 31.413 30.300 0.013 0.000 1.256 174 R HN 0.499 nan 8.270 nan 0.000 0.550 175 S N -0.109 115.513 115.700 -0.130 0.000 2.605 175 S HA 0.573 5.043 4.470 0.001 0.000 0.308 175 S C -1.068 173.369 174.600 -0.272 0.000 1.113 175 S CA -0.758 57.407 58.200 -0.059 0.000 1.049 175 S CB 0.946 64.111 63.200 -0.057 0.000 1.001 175 S HN 0.063 nan 8.310 nan 0.000 0.480 176 Y N 0.752 121.027 120.300 -0.042 0.000 2.442 176 Y HA 0.668 5.219 4.550 0.001 0.000 0.344 176 Y C 0.324 176.003 175.900 -0.368 0.000 0.976 176 Y CA -0.661 57.265 58.100 -0.289 0.000 1.040 176 Y CB 2.167 40.288 38.460 -0.565 0.000 1.228 176 Y HN 0.744 nan 8.280 nan 0.000 0.451 177 E N 1.327 121.395 120.200 -0.220 0.000 2.433 177 E HA 0.416 4.766 4.350 0.001 0.000 0.278 177 E C -1.720 174.726 176.600 -0.256 0.000 0.976 177 E CA -1.043 55.239 56.400 -0.196 0.000 0.793 177 E CB 2.285 31.976 29.700 -0.016 0.000 1.311 177 E HN 0.320 nan 8.360 nan 0.000 0.460 178 F N 1.519 121.396 119.950 -0.122 0.000 2.399 178 F HA 0.176 4.703 4.527 0.000 0.000 0.342 178 F C 1.098 176.874 175.800 -0.039 0.000 1.106 178 F CA -0.208 57.723 58.000 -0.115 0.000 1.196 178 F CB 1.140 40.045 39.000 -0.159 0.000 1.163 178 F HN 0.287 nan 8.300 nan 0.000 0.547 179 S N 0.673 116.498 115.700 0.210 0.000 2.669 179 S HA 0.138 4.608 4.470 0.001 0.000 0.270 179 S C 0.759 175.450 174.600 0.152 0.000 1.225 179 S CA -0.593 57.693 58.200 0.143 0.000 0.991 179 S CB 1.047 64.321 63.200 0.122 0.000 0.987 179 S HN 0.716 nan 8.310 nan 0.000 0.552 180 D N 0.152 120.627 120.400 0.124 0.000 2.218 180 D HA -0.104 4.536 4.640 0.001 0.000 0.204 180 D C 0.962 177.376 176.300 0.191 0.000 0.976 180 D CA 1.281 55.372 54.000 0.152 0.000 0.853 180 D CB -0.057 40.813 40.800 0.117 0.000 0.939 180 D HN 0.565 nan 8.370 nan 0.000 0.481 181 D N -0.846 119.630 120.400 0.127 0.000 2.117 181 D HA -0.083 4.558 4.640 0.001 0.000 0.198 181 D C 2.138 178.549 176.300 0.186 0.000 0.982 181 D CA 0.684 54.727 54.000 0.071 0.000 0.828 181 D CB -0.316 40.546 40.800 0.103 0.000 0.967 181 D HN 0.069 nan 8.370 nan 0.000 0.464 182 S N 0.323 116.190 115.700 0.278 0.000 2.359 182 S HA -0.176 4.294 4.470 0.001 0.000 0.224 182 S C 1.907 176.607 174.600 0.167 0.000 1.035 182 S CA 0.948 59.313 58.200 0.274 0.000 1.018 182 S CB -0.252 63.060 63.200 0.185 0.000 0.876 182 S HN 0.309 nan 8.310 nan 0.000 0.448 183 M N 0.446 120.114 119.600 0.114 0.000 2.149 183 M HA -0.214 4.267 4.480 0.001 0.000 0.261 183 M C 1.776 178.104 176.300 0.046 0.000 1.064 183 M CA 1.781 57.125 55.300 0.074 0.000 1.102 183 M CB -0.184 32.442 32.600 0.044 0.000 1.369 183 M HN 0.346 nan 8.290 nan 0.000 0.408 184 H N -1.483 117.609 119.070 0.037 0.000 2.403 184 H HA -0.069 4.488 4.556 0.001 0.000 0.298 184 H C 1.413 176.742 175.328 0.002 0.000 1.059 184 H CA 2.062 58.094 56.048 -0.027 0.000 1.363 184 H CB -0.088 29.599 29.762 -0.126 0.000 1.410 184 H HN 0.418 nan 8.280 nan 0.000 0.528 185 Y N -1.077 119.323 120.300 0.166 0.000 2.224 185 Y HA -0.261 4.290 4.550 0.001 0.000 0.289 185 Y C 2.273 178.265 175.900 0.153 0.000 1.146 185 Y CA 1.426 59.602 58.100 0.126 0.000 1.182 185 Y CB -0.470 38.034 38.460 0.074 0.000 0.983 185 Y HN 0.297 nan 8.280 nan 0.000 0.524 186 Y N 0.661 121.058 120.300 0.161 0.000 2.286 186 Y HA -0.112 4.438 4.550 0.001 0.000 0.293 186 Y C 2.128 178.116 175.900 0.147 0.000 1.124 186 Y CA 1.464 59.633 58.100 0.115 0.000 1.178 186 Y CB -0.448 38.012 38.460 -0.000 0.000 1.010 186 Y HN 0.122 nan 8.280 nan 0.000 0.536 187 E N 0.016 120.153 120.200 -0.105 0.000 2.058 187 E HA -0.262 4.089 4.350 0.001 0.000 0.194 187 E C 2.397 178.922 176.600 -0.126 0.000 0.997 187 E CA 1.463 57.731 56.400 -0.219 0.000 0.801 187 E CB -0.166 29.421 29.700 -0.188 0.000 0.746 187 E HN 0.372 nan 8.360 nan 0.000 0.450 188 R N -0.409 120.090 120.500 -0.001 0.000 2.075 188 R HA -0.144 4.196 4.340 0.001 0.000 0.232 188 R C 2.231 178.572 176.300 0.069 0.000 1.126 188 R CA 1.267 57.392 56.100 0.042 0.000 0.963 188 R CB -0.290 30.067 30.300 0.095 0.000 0.858 188 R HN 0.181 nan 8.270 nan 0.000 0.435 189 F N 0.996 120.940 119.950 -0.009 0.000 2.069 189 F HA -0.250 4.277 4.527 0.001 0.000 0.298 189 F C 1.853 177.647 175.800 -0.010 0.000 1.113 189 F CA 1.440 59.455 58.000 0.025 0.000 1.214 189 F CB -0.504 38.535 39.000 0.065 0.000 0.978 189 F HN 0.027 nan 8.300 nan 0.000 0.474 190 L N 0.792 121.951 121.223 -0.108 0.000 2.081 190 L HA -0.232 4.108 4.340 0.001 0.000 0.212 190 L C 2.225 178.970 176.870 -0.208 0.000 1.080 190 L CA 1.915 56.616 54.840 -0.231 0.000 0.754 190 L CB -0.699 41.139 42.059 -0.368 0.000 0.893 190 L HN 0.145 nan 8.230 nan 0.000 0.433 191 K N -1.715 118.590 120.400 -0.157 0.000 2.262 191 K HA -0.089 4.231 4.320 0.001 0.000 0.200 191 K C 1.870 178.407 176.600 -0.105 0.000 1.049 191 K CA 0.625 56.844 56.287 -0.113 0.000 0.979 191 K CB 0.077 32.531 32.500 -0.077 0.000 0.773 191 K HN 0.444 nan 8.250 nan 0.000 0.474 192 Q N 0.094 119.830 119.800 -0.107 0.000 1.990 192 Q HA -0.132 4.209 4.340 0.001 0.000 0.195 192 Q C 1.821 177.757 176.000 -0.106 0.000 0.977 192 Q CA 1.132 56.893 55.803 -0.070 0.000 0.828 192 Q CB -0.204 28.535 28.738 0.002 0.000 0.896 192 Q HN 0.260 nan 8.270 nan 0.000 0.447 193 Y N 1.219 121.288 120.300 -0.385 0.000 2.395 193 Y HA 0.018 4.568 4.550 0.001 0.000 0.293 193 Y C 0.253 175.931 175.900 -0.370 0.000 1.123 193 Y CA 1.297 59.148 58.100 -0.415 0.000 1.227 193 Y CB 0.420 38.471 38.460 -0.682 0.000 1.012 193 Y HN 0.148 nan 8.280 nan 0.000 0.552 194 K N 1.441 121.643 120.400 -0.329 0.000 4.007 194 K HA -0.152 4.169 4.320 0.001 0.000 0.279 194 K C -2.778 173.713 176.600 -0.182 0.000 0.919 194 K CA 0.443 56.590 56.287 -0.235 0.000 0.800 194 K CB -1.027 31.364 32.500 -0.182 0.000 1.572 194 K HN 0.286 nan 8.250 nan 0.000 0.443 195 P HA -0.065 nan 4.420 nan 0.000 0.261 195 P C 0.164 177.488 177.300 0.041 0.000 1.183 195 P CA 0.320 63.471 63.100 0.084 0.000 0.761 195 P CB 0.580 32.445 31.700 0.276 0.000 0.785 196 Q N 2.466 122.276 119.800 0.017 0.000 2.302 196 Q HA -0.028 4.313 4.340 0.001 0.000 0.202 196 Q C 2.073 178.094 176.000 0.035 0.000 0.936 196 Q CA 1.184 56.991 55.803 0.006 0.000 0.886 196 Q CB -1.023 27.699 28.738 -0.027 0.000 0.986 196 Q HN 0.690 nan 8.270 nan 0.000 0.487 197 c N 0.310 118.944 118.600 0.056 0.000 2.500 197 c HA 0.225 4.795 4.570 0.001 0.000 0.273 197 c C 1.797 175.937 174.090 0.084 0.000 1.428 197 c CA -0.495 55.867 56.329 0.056 0.000 1.766 197 c CB -1.238 41.299 42.510 0.045 0.000 1.817 197 c HN 0.596 nan 8.230 nan 0.000 0.543 198 I N -1.840 118.798 120.570 0.114 0.000 3.864 198 I HA 0.348 4.519 4.170 0.001 0.000 0.326 198 I C 1.131 177.353 176.117 0.175 0.000 1.444 198 I CA 0.074 61.462 61.300 0.145 0.000 1.195 198 I CB -0.222 37.875 38.000 0.162 0.000 1.124 198 I HN 0.138 nan 8.210 nan 0.000 0.407 199 L N 1.213 122.523 121.223 0.146 0.000 2.470 199 L HA 0.192 4.533 4.340 0.001 0.000 0.219 199 L C 1.079 178.051 176.870 0.170 0.000 1.071 199 L CA 0.225 55.166 54.840 0.169 0.000 0.850 199 L CB -0.219 41.901 42.059 0.101 0.000 1.040 199 L HN 0.474 nan 8.230 nan 0.000 0.475 200 N N 1.559 120.311 118.700 0.086 0.000 2.475 200 N HA -0.059 4.681 4.740 0.001 0.000 0.267 200 N C -0.180 175.227 175.510 -0.172 0.000 1.169 200 N CA -0.066 52.973 53.050 -0.019 0.000 0.947 200 N CB 0.750 39.228 38.487 -0.016 0.000 1.061 200 N HN 0.070 nan 8.380 nan 0.000 0.466 201 K N 2.905 123.057 120.400 -0.413 0.000 2.378 201 K HA 0.185 4.506 4.320 0.001 0.000 0.288 201 K C -1.995 174.398 176.600 -0.346 0.000 1.057 201 K CA -1.038 54.761 56.287 -0.815 0.000 0.971 201 K CB 0.242 32.331 32.500 -0.686 0.000 0.975 201 K HN 0.424 nan 8.250 nan 0.000 0.475 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.056 63.100 -0.074 0.000 0.800 202 P CB 0.000 31.703 31.700 0.005 0.000 0.726