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 2c46_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQSMAHN KIPPRWLNCP RRGQPVAGRF LPLKTMLGPR YDSQVAEENR DATA SEQUENCE FHPSMLSNYL KSLKVKMGLL VDLTNTSRFY DRNDIEKEGI KYIKLQCKGH DATA SEQUENCE GECPTTENTE TFIRLCERFX XXXXPELIGV HCTHGFNRTG FLICAFLVEK DATA SEQUENCE MDWSIEAAVA TFAQARPPGI YKGDYLKELF RRYGDIEEAP PPPLLPDWCF DATA SEQUENCE EDDED 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.550 175.510 0.066 0.000 1.280 -5 N CA 0.000 53.089 53.050 0.065 0.000 0.885 -5 N CB 0.000 38.581 38.487 0.157 0.000 1.341 -4 L N 2.081 123.302 121.223 -0.004 0.000 2.376 -4 L HA -0.055 4.284 4.340 -0.001 0.000 0.219 -4 L C 1.883 178.706 176.870 -0.078 0.000 1.133 -4 L CA 0.722 55.541 54.840 -0.035 0.000 0.816 -4 L CB -0.351 41.665 42.059 -0.071 0.000 0.933 -4 L HN 0.578 nan 8.230 nan 0.000 0.449 -3 Y N 0.469 120.623 120.300 -0.242 0.000 2.241 -3 Y HA -0.264 4.285 4.550 -0.001 0.000 0.286 -3 Y C 1.678 177.281 175.900 -0.496 0.000 1.166 -3 Y CA 1.615 59.467 58.100 -0.414 0.000 1.203 -3 Y CB -0.147 37.947 38.460 -0.610 0.000 0.977 -3 Y HN 0.053 nan 8.280 nan 0.000 0.529 -2 F N 0.492 120.381 119.950 -0.102 0.000 2.660 -2 F HA 0.170 4.696 4.527 -0.001 0.000 0.302 -2 F C 0.609 176.322 175.800 -0.145 0.000 1.103 -2 F CA -0.291 57.619 58.000 -0.151 0.000 1.340 -2 F CB -0.053 38.932 39.000 -0.025 0.000 1.048 -2 F HN 0.003 nan 8.300 nan 0.000 0.551 -1 Q N -0.413 119.359 119.800 -0.047 0.000 2.240 -1 Q HA 0.280 4.619 4.340 -0.001 0.000 0.260 -1 Q C 0.275 176.210 176.000 -0.109 0.000 1.018 -1 Q CA -0.975 54.799 55.803 -0.049 0.000 0.898 -1 Q CB 1.510 30.230 28.738 -0.029 0.000 1.301 -1 Q HN 0.017 nan 8.270 nan 0.000 0.469 0 S N 0.347 116.000 115.700 -0.078 0.000 2.817 0 S HA -0.165 4.304 4.470 -0.001 0.000 0.333 0 S C 0.547 175.073 174.600 -0.124 0.000 1.227 0 S CA 0.183 58.330 58.200 -0.089 0.000 1.027 0 S CB 0.150 63.321 63.200 -0.048 0.000 0.732 0 S HN 0.607 nan 8.310 nan 0.000 0.499 1 M N 5.712 125.214 119.600 -0.163 0.000 2.495 1 M HA 0.334 4.813 4.480 -0.001 0.000 0.237 1 M C 1.704 177.921 176.300 -0.138 0.000 1.131 1 M CA 0.787 55.968 55.300 -0.198 0.000 1.032 1 M CB -0.613 31.809 32.600 -0.296 0.000 1.513 1 M HN 0.856 nan 8.290 nan 0.000 0.488 2 A N -0.430 122.320 122.820 -0.116 0.000 1.896 2 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 2 A C 1.075 178.491 177.584 -0.281 0.000 1.206 2 A CA 1.889 53.823 52.037 -0.172 0.000 0.647 2 A CB -0.927 18.003 19.000 -0.117 0.000 0.828 2 A HN 0.672 nan 8.150 nan 0.000 0.455 3 H N -1.061 117.994 119.070 -0.025 0.000 2.505 3 H HA 0.300 4.855 4.556 -0.001 0.000 0.260 3 H C -1.053 174.281 175.328 0.010 0.000 1.232 3 H CA -0.452 55.594 56.048 -0.003 0.000 0.991 3 H CB 0.078 29.838 29.762 -0.003 0.000 1.729 3 H HN 0.275 nan 8.280 nan 0.000 0.561 4 N N 1.588 120.328 118.700 0.067 0.000 2.816 4 N HA 0.123 4.862 4.740 -0.001 0.000 0.236 4 N C -0.457 175.172 175.510 0.198 0.000 1.076 4 N CA -0.336 52.789 53.050 0.125 0.000 0.902 4 N CB 0.913 39.436 38.487 0.059 0.000 1.149 4 N HN 0.341 nan 8.380 nan 0.000 0.506 5 K N 1.241 121.753 120.400 0.187 0.000 2.098 5 K HA 0.416 4.736 4.320 -0.001 0.000 0.257 5 K C 0.411 177.108 176.600 0.162 0.000 0.999 5 K CA -0.699 55.692 56.287 0.174 0.000 0.924 5 K CB 1.069 33.643 32.500 0.123 0.000 1.028 5 K HN 0.477 nan 8.250 nan 0.000 0.466 6 I N 0.119 120.725 120.570 0.061 0.000 2.720 6 I HA 0.299 4.468 4.170 -0.001 0.000 0.287 6 I C -2.286 173.789 176.117 -0.071 0.000 1.090 6 I CA -2.089 59.108 61.300 -0.173 0.000 1.384 6 I CB 0.437 38.260 38.000 -0.295 0.000 1.420 6 I HN 0.400 nan 8.210 nan 0.000 0.575 7 P HA 0.202 nan 4.420 nan 0.000 0.269 7 P C -2.503 174.892 177.300 0.158 0.000 1.209 7 P CA -0.973 62.141 63.100 0.024 0.000 0.776 7 P CB -0.293 31.354 31.700 -0.088 0.000 0.876 8 P HA 0.031 nan 4.420 nan 0.000 0.268 8 P C 0.126 177.611 177.300 0.309 0.000 1.205 8 P CA 0.180 63.395 63.100 0.192 0.000 0.771 8 P CB 0.376 32.148 31.700 0.119 0.000 0.858 9 R N -0.448 120.185 120.500 0.222 0.000 3.951 9 R HA -0.203 4.136 4.340 -0.001 0.000 0.352 9 R C 0.845 177.384 176.300 0.399 0.000 1.178 9 R CA 1.313 57.566 56.100 0.255 0.000 0.949 9 R CB -2.948 27.420 30.300 0.114 0.000 1.452 9 R HN 0.638 nan 8.270 nan 0.000 0.540 10 W N 0.783 122.182 121.300 0.164 0.000 2.539 10 W HA 0.206 4.865 4.660 -0.002 0.000 0.281 10 W C 2.062 178.552 176.519 -0.049 0.000 1.220 10 W CA 0.964 58.327 57.345 0.030 0.000 1.332 10 W CB -0.249 29.155 29.460 -0.094 0.000 1.095 10 W HN 0.112 nan 8.180 nan 0.000 0.571 11 L N 1.172 122.572 121.223 0.295 0.000 2.013 11 L HA -0.294 4.046 4.340 -0.001 0.000 0.212 11 L C 1.430 178.218 176.870 -0.137 0.000 1.073 11 L CA 1.515 56.453 54.840 0.163 0.000 0.753 11 L CB -0.727 41.454 42.059 0.204 0.000 0.890 11 L HN 0.041 nan 8.230 nan 0.000 0.432 12 N N -1.431 117.203 118.700 -0.109 0.000 2.235 12 N HA 0.048 4.787 4.740 -0.001 0.000 0.209 12 N C -0.044 175.202 175.510 -0.440 0.000 1.122 12 N CA -0.007 52.941 53.050 -0.170 0.000 0.845 12 N CB 0.092 38.594 38.487 0.026 0.000 1.004 12 N HN 0.210 nan 8.380 nan 0.000 0.499 13 C N 4.007 122.881 119.300 -0.710 0.000 2.632 13 C HA 0.241 4.700 4.460 -0.001 0.000 0.415 13 C C -1.921 172.506 174.990 -0.938 0.000 1.332 13 C CA -1.302 56.928 59.018 -1.313 0.000 1.874 13 C CB -0.055 27.037 27.740 -1.080 0.000 2.596 13 C HN 0.255 nan 8.230 nan 0.000 0.590 14 P HA 0.097 nan 4.420 nan 0.000 0.268 14 P C 0.236 177.180 177.300 -0.594 0.000 1.204 14 P CA 0.342 63.125 63.100 -0.528 0.000 0.768 14 P CB 0.471 31.994 31.700 -0.295 0.000 0.842 15 R N 2.331 122.405 120.500 -0.711 0.000 2.073 15 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 15 R C 1.006 176.883 176.300 -0.705 0.000 1.134 15 R CA 1.467 56.952 56.100 -1.025 0.000 0.952 15 R CB -0.192 29.253 30.300 -1.426 0.000 0.850 15 R HN 0.641 nan 8.270 nan 0.000 0.433 16 R N -1.049 119.144 120.500 -0.513 0.000 2.680 16 R HA 0.469 4.808 4.340 -0.001 0.000 0.269 16 R C -0.680 175.446 176.300 -0.290 0.000 1.026 16 R CA -0.663 55.232 56.100 -0.341 0.000 0.889 16 R CB 1.188 31.288 30.300 -0.334 0.000 1.241 16 R HN 0.040 nan 8.270 nan 0.000 0.463 17 G N 0.656 109.323 108.800 -0.221 0.000 2.537 17 G HA2 0.260 4.219 3.960 -0.001 0.000 0.297 17 G HA3 0.260 4.219 3.960 -0.001 0.000 0.297 17 G C -0.686 174.148 174.900 -0.110 0.000 1.310 17 G CA -0.650 44.339 45.100 -0.184 0.000 1.027 17 G HN 0.432 nan 8.290 nan 0.000 0.505 18 Q N -0.124 119.638 119.800 -0.064 0.000 2.368 18 Q HA 0.220 4.559 4.340 -0.001 0.000 0.237 18 Q C -2.159 173.875 176.000 0.057 0.000 0.987 18 Q CA -1.428 54.381 55.803 0.011 0.000 0.896 18 Q CB 0.944 29.692 28.738 0.017 0.000 1.241 18 Q HN 0.183 nan 8.270 nan 0.000 0.485 19 P HA -0.003 nan 4.420 nan 0.000 0.264 19 P C -0.704 176.673 177.300 0.129 0.000 1.193 19 P CA 0.118 63.290 63.100 0.119 0.000 0.763 19 P CB 0.409 32.170 31.700 0.103 0.000 0.810 20 V N 3.836 123.856 119.914 0.177 0.000 2.406 20 V HA 0.376 4.495 4.120 -0.001 0.000 0.272 20 V C 1.009 177.233 176.094 0.216 0.000 1.043 20 V CA 0.385 62.811 62.300 0.211 0.000 0.915 20 V CB 0.102 32.088 31.823 0.271 0.000 0.988 20 V HN 0.852 nan 8.190 nan 0.000 0.466 21 A N 4.534 127.492 122.820 0.230 0.000 2.799 21 A HA -0.116 4.204 4.320 -0.001 0.000 0.287 21 A C 1.738 179.421 177.584 0.165 0.000 1.484 21 A CA 1.369 53.562 52.037 0.259 0.000 0.813 21 A CB -1.729 17.411 19.000 0.233 0.000 1.009 21 A HN 2.575 nan 8.150 nan 0.000 0.545 22 G N -3.944 104.930 108.800 0.123 0.000 2.233 22 G HA2 0.036 3.995 3.960 -0.001 0.000 0.270 22 G HA3 0.036 3.995 3.960 -0.001 0.000 0.270 22 G C 0.780 175.680 174.900 0.001 0.000 1.011 22 G CA 1.962 47.102 45.100 0.066 0.000 0.762 22 G HN 2.412 nan 8.290 nan 0.000 0.511 23 R N -1.868 118.614 120.500 -0.030 0.000 2.428 23 R HA 0.716 5.055 4.340 -0.001 0.000 0.193 23 R C 0.481 176.483 176.300 -0.496 0.000 0.852 23 R CA 1.277 57.208 56.100 -0.281 0.000 1.055 23 R CB 0.494 30.588 30.300 -0.345 0.000 1.343 23 R HN 0.607 nan 8.270 nan 0.000 0.655 24 F N -0.295 119.642 119.950 -0.022 0.000 2.540 24 F HA 0.677 5.203 4.527 -0.001 0.000 0.317 24 F C -0.434 175.393 175.800 0.044 0.000 1.104 24 F CA -1.554 56.440 58.000 -0.009 0.000 0.913 24 F CB 2.409 41.407 39.000 -0.003 0.000 1.170 24 F HN 0.073 nan 8.300 nan 0.000 0.450 25 L N 6.739 128.102 121.223 0.233 0.000 2.295 25 L HA 0.609 4.948 4.340 -0.001 0.000 0.281 25 L C -2.565 174.413 176.870 0.181 0.000 1.018 25 L CA -2.079 52.869 54.840 0.180 0.000 0.841 25 L CB 0.971 43.126 42.059 0.160 0.000 1.218 25 L HN 0.203 nan 8.230 nan 0.000 0.424 26 P HA 0.448 nan 4.420 nan 0.000 0.284 26 P C -1.498 175.814 177.300 0.020 0.000 1.253 26 P CA -0.412 62.763 63.100 0.125 0.000 0.800 26 P CB 1.476 33.280 31.700 0.173 0.000 0.961 27 L N -0.269 120.984 121.223 0.051 0.000 2.540 27 L HA 0.660 5.000 4.340 -0.001 0.000 0.256 27 L C -0.213 176.693 176.870 0.059 0.000 1.001 27 L CA -1.395 53.455 54.840 0.016 0.000 0.843 27 L CB 1.776 43.914 42.059 0.132 0.000 1.436 27 L HN 0.259 nan 8.230 nan 0.000 0.410 28 K N -0.370 120.027 120.400 -0.005 0.000 2.138 28 K HA 0.317 4.636 4.320 -0.001 0.000 0.251 28 K C 0.081 176.767 176.600 0.143 0.000 1.015 28 K CA -0.383 55.941 56.287 0.062 0.000 0.917 28 K CB 0.968 33.382 32.500 -0.143 0.000 1.021 28 K HN 0.646 nan 8.250 nan 0.000 0.485 29 T N 1.412 116.047 114.554 0.134 0.000 2.946 29 T HA 0.038 4.387 4.350 -0.001 0.000 0.311 29 T C 0.243 174.962 174.700 0.031 0.000 1.063 29 T CA -0.154 61.870 62.100 -0.127 0.000 1.139 29 T CB -0.018 68.798 68.868 -0.085 0.000 0.994 29 T HN 0.485 nan 8.240 nan 0.000 0.547 30 M N 3.936 123.278 119.600 -0.429 0.000 2.226 30 M HA 0.386 4.865 4.480 -0.001 0.000 0.324 30 M C -0.408 175.789 176.300 -0.172 0.000 1.112 30 M CA 0.093 55.073 55.300 -0.532 0.000 1.176 30 M CB 0.549 32.483 32.600 -1.111 0.000 1.430 30 M HN 0.425 nan 8.290 nan 0.000 0.462 31 L N 1.041 122.211 121.223 -0.088 0.000 2.381 31 L HA 0.575 4.914 4.340 -0.001 0.000 0.274 31 L C 0.349 177.303 176.870 0.140 0.000 0.988 31 L CA -0.849 53.928 54.840 -0.105 0.000 0.824 31 L CB 1.759 43.493 42.059 -0.543 0.000 1.263 31 L HN 0.798 nan 8.230 nan 0.000 0.410 32 G N 2.091 111.032 108.800 0.235 0.000 2.651 32 G HA2 0.270 4.229 3.960 -0.001 0.000 0.260 32 G HA3 0.270 4.229 3.960 -0.001 0.000 0.260 32 G C -1.928 172.989 174.900 0.027 0.000 1.216 32 G CA -0.961 44.167 45.100 0.046 0.000 0.913 32 G HN 0.456 nan 8.290 nan 0.000 0.535 33 P HA -0.101 nan 4.420 nan 0.000 0.218 33 P C 2.308 179.607 177.300 -0.001 0.000 1.146 33 P CA 2.051 64.998 63.100 -0.255 0.000 0.813 33 P CB 0.034 31.608 31.700 -0.210 0.000 0.778 34 R N -0.820 119.693 120.500 0.020 0.000 2.139 34 R HA -0.196 4.143 4.340 -0.001 0.000 0.243 34 R C 1.867 178.007 176.300 -0.267 0.000 1.145 34 R CA 1.871 57.840 56.100 -0.218 0.000 0.976 34 R CB -2.518 27.436 30.300 -0.576 0.000 0.866 34 R HN 0.340 nan 8.270 nan 0.000 0.449 35 Y N 0.681 120.987 120.300 0.012 0.000 2.490 35 Y HA 0.104 4.653 4.550 -0.001 0.000 0.281 35 Y C 1.489 177.415 175.900 0.043 0.000 1.174 35 Y CA -0.074 58.030 58.100 0.006 0.000 1.295 35 Y CB 0.332 38.777 38.460 -0.024 0.000 1.062 35 Y HN 0.275 nan 8.280 nan 0.000 0.522 36 D N -0.364 120.147 120.400 0.185 0.000 2.221 36 D HA -0.184 4.455 4.640 -0.001 0.000 0.204 36 D C 2.189 178.563 176.300 0.123 0.000 0.982 36 D CA 1.719 55.832 54.000 0.188 0.000 0.857 36 D CB -0.264 40.649 40.800 0.187 0.000 0.934 36 D HN 0.365 nan 8.370 nan 0.000 0.475 37 S N -0.463 115.284 115.700 0.078 0.000 2.474 37 S HA -0.115 4.354 4.470 -0.001 0.000 0.235 37 S C 1.512 176.153 174.600 0.069 0.000 0.997 37 S CA 0.628 58.861 58.200 0.055 0.000 0.949 37 S CB -0.132 63.079 63.200 0.018 0.000 0.766 37 S HN 0.305 nan 8.310 nan 0.000 0.517 38 Q N 0.099 119.959 119.800 0.100 0.000 2.247 38 Q HA 0.368 4.707 4.340 -0.001 0.000 0.211 38 Q C -0.915 175.160 176.000 0.124 0.000 0.861 38 Q CA -0.058 55.810 55.803 0.108 0.000 0.949 38 Q CB 1.304 30.121 28.738 0.132 0.000 1.115 38 Q HN 0.381 nan 8.270 nan 0.000 0.507 39 V N 1.163 121.161 119.914 0.140 0.000 2.524 39 V HA 0.483 4.602 4.120 -0.001 0.000 0.297 39 V C -0.223 175.955 176.094 0.139 0.000 1.035 39 V CA -1.048 61.352 62.300 0.166 0.000 0.867 39 V CB 1.379 33.330 31.823 0.213 0.000 1.004 39 V HN 0.220 nan 8.190 nan 0.000 0.426 40 A N 2.988 125.878 122.820 0.116 0.000 2.520 40 A HA 0.207 4.526 4.320 -0.001 0.000 0.235 40 A C 1.433 179.062 177.584 0.075 0.000 1.065 40 A CA 0.222 52.309 52.037 0.083 0.000 0.764 40 A CB 0.210 19.249 19.000 0.065 0.000 1.002 40 A HN 0.928 nan 8.150 nan 0.000 0.502 41 E N 0.969 121.202 120.200 0.055 0.000 2.097 41 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 41 E C 1.738 178.346 176.600 0.013 0.000 1.000 41 E CA 1.856 58.277 56.400 0.035 0.000 0.804 41 E CB -0.043 29.674 29.700 0.028 0.000 0.740 41 E HN 0.872 nan 8.360 nan 0.000 0.454 42 E N -0.294 119.912 120.200 0.011 0.000 2.409 42 E HA -0.134 4.215 4.350 -0.001 0.000 0.198 42 E C 0.881 177.466 176.600 -0.024 0.000 1.024 42 E CA 0.628 57.022 56.400 -0.011 0.000 0.861 42 E CB -0.244 29.449 29.700 -0.011 0.000 0.788 42 E HN 0.155 nan 8.360 nan 0.000 0.521 43 N N 0.873 119.580 118.700 0.013 0.000 2.236 43 N HA 0.092 4.831 4.740 -0.001 0.000 0.196 43 N C -0.034 175.534 175.510 0.097 0.000 1.114 43 N CA -0.035 53.026 53.050 0.017 0.000 0.859 43 N CB 0.471 39.008 38.487 0.082 0.000 0.982 43 N HN 0.141 nan 8.380 nan 0.000 0.493 44 R N 0.325 120.874 120.500 0.081 0.000 2.582 44 R HA 0.211 4.550 4.340 -0.001 0.000 0.271 44 R C -0.635 175.758 176.300 0.155 0.000 1.078 44 R CA -0.056 56.115 56.100 0.119 0.000 1.127 44 R CB 0.684 30.916 30.300 -0.113 0.000 1.038 44 R HN -0.073 nan 8.270 nan 0.000 0.500 45 F N 2.862 122.858 119.950 0.077 0.000 2.946 45 F HA 0.262 4.789 4.527 -0.001 0.000 0.375 45 F C -0.888 174.991 175.800 0.132 0.000 1.320 45 F CA -0.687 57.342 58.000 0.049 0.000 1.181 45 F CB -0.020 39.012 39.000 0.054 0.000 2.051 45 F HN 0.566 nan 8.300 nan 0.000 0.622 46 H N 3.490 122.548 119.070 -0.020 0.000 2.547 46 H HA 0.212 4.767 4.556 -0.001 0.000 0.362 46 H C -1.608 173.517 175.328 -0.338 0.000 1.181 46 H CA -1.767 54.193 56.048 -0.147 0.000 1.376 46 H CB 0.744 30.485 29.762 -0.036 0.000 1.488 46 H HN 0.157 nan 8.280 nan 0.000 0.583 47 P HA -0.250 nan 4.420 nan 0.000 0.217 47 P C 1.569 178.781 177.300 -0.146 0.000 1.151 47 P CA 2.068 64.974 63.100 -0.322 0.000 0.849 47 P CB 0.066 31.604 31.700 -0.270 0.000 0.787 48 S N -1.303 114.378 115.700 -0.032 0.000 2.402 48 S HA -0.232 4.237 4.470 -0.001 0.000 0.233 48 S C 1.994 176.614 174.600 0.034 0.000 1.030 48 S CA 1.425 59.636 58.200 0.019 0.000 1.003 48 S CB -1.454 61.786 63.200 0.068 0.000 0.813 48 S HN 0.096 nan 8.310 nan 0.000 0.477 49 M N 0.330 119.953 119.600 0.038 0.000 2.175 49 M HA 0.032 4.511 4.480 -0.001 0.000 0.264 49 M C 2.034 178.425 176.300 0.151 0.000 1.063 49 M CA 1.253 56.613 55.300 0.101 0.000 1.119 49 M CB -0.207 32.500 32.600 0.178 0.000 1.377 49 M HN 0.444 nan 8.290 nan 0.000 0.415 50 L N -0.083 121.191 121.223 0.085 0.000 2.027 50 L HA -0.110 4.230 4.340 -0.001 0.000 0.206 50 L C 2.472 179.422 176.870 0.134 0.000 1.074 50 L CA 2.403 57.330 54.840 0.144 0.000 0.745 50 L CB -0.924 41.128 42.059 -0.012 0.000 0.898 50 L HN 0.461 nan 8.230 nan 0.000 0.433 51 S N -0.776 114.954 115.700 0.050 0.000 2.402 51 S HA -0.133 4.336 4.470 -0.001 0.000 0.229 51 S C 1.810 176.435 174.600 0.040 0.000 1.021 51 S CA 1.041 59.261 58.200 0.033 0.000 0.974 51 S CB -0.886 62.320 63.200 0.010 0.000 0.800 51 S HN 0.527 nan 8.310 nan 0.000 0.484 52 N N 1.248 119.987 118.700 0.066 0.000 2.120 52 N HA -0.081 4.658 4.740 -0.001 0.000 0.188 52 N C 1.450 177.013 175.510 0.089 0.000 1.024 52 N CA 1.531 54.621 53.050 0.066 0.000 0.852 52 N CB -0.818 37.713 38.487 0.073 0.000 1.003 52 N HN 0.630 nan 8.380 nan 0.000 0.424 53 Y N 1.717 122.029 120.300 0.020 0.000 2.165 53 Y HA -0.083 4.467 4.550 -0.001 0.000 0.286 53 Y C 2.070 177.976 175.900 0.010 0.000 1.155 53 Y CA 1.272 59.381 58.100 0.015 0.000 1.164 53 Y CB -0.521 37.954 38.460 0.025 0.000 0.978 53 Y HN -0.016 nan 8.280 nan 0.000 0.513 54 L N 0.060 121.163 121.223 -0.200 0.000 2.046 54 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 54 L C 2.437 179.178 176.870 -0.215 0.000 1.077 54 L CA 1.784 56.451 54.840 -0.287 0.000 0.747 54 L CB -0.550 41.448 42.059 -0.102 0.000 0.896 54 L HN 0.095 nan 8.230 nan 0.000 0.432 55 K N -0.143 120.189 120.400 -0.113 0.000 2.152 55 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 55 K C 2.391 178.938 176.600 -0.089 0.000 1.048 55 K CA 1.621 57.862 56.287 -0.077 0.000 0.933 55 K CB -0.189 32.291 32.500 -0.033 0.000 0.721 55 K HN 0.378 nan 8.250 nan 0.000 0.447 56 S N 0.988 116.620 115.700 -0.113 0.000 2.357 56 S HA -0.114 4.355 4.470 -0.001 0.000 0.221 56 S C 2.434 176.951 174.600 -0.138 0.000 1.031 56 S CA 1.092 59.238 58.200 -0.091 0.000 0.982 56 S CB -0.903 62.278 63.200 -0.032 0.000 0.853 56 S HN 0.214 nan 8.310 nan 0.000 0.458 57 L N 0.460 121.513 121.223 -0.282 0.000 2.450 57 L HA 0.479 4.818 4.340 -0.001 0.000 0.224 57 L C 2.186 178.969 176.870 -0.146 0.000 1.149 57 L CA 2.098 56.788 54.840 -0.250 0.000 0.816 57 L CB -2.915 38.887 42.059 -0.428 0.000 0.932 57 L HN 1.269 nan 8.230 nan 0.000 0.449 58 K N -1.350 118.976 120.400 -0.124 0.000 3.077 58 K HA 0.058 4.378 4.320 -0.001 0.000 0.264 58 K C 0.029 176.584 176.600 -0.075 0.000 1.008 58 K CA 1.070 57.309 56.287 -0.079 0.000 0.740 58 K CB -2.991 29.478 32.500 -0.052 0.000 1.273 58 K HN 1.680 nan 8.250 nan 0.000 0.477 59 V N -0.259 119.596 119.914 -0.099 0.000 2.888 59 V HA 0.614 4.734 4.120 -0.001 0.000 0.309 59 V C -0.101 175.949 176.094 -0.073 0.000 1.114 59 V CA -0.716 61.537 62.300 -0.079 0.000 0.940 59 V CB 2.064 33.834 31.823 -0.088 0.000 1.021 59 V HN 0.538 nan 8.190 nan 0.000 0.426 60 K N 4.655 125.028 120.400 -0.044 0.000 2.205 60 K HA 0.583 4.902 4.320 -0.001 0.000 0.279 60 K C -0.361 176.221 176.600 -0.030 0.000 1.027 60 K CA -0.478 55.792 56.287 -0.028 0.000 0.932 60 K CB 1.367 33.864 32.500 -0.006 0.000 1.032 60 K HN 0.784 nan 8.250 nan 0.000 0.466 61 M N 4.204 123.787 119.600 -0.029 0.000 2.113 61 M HA 0.382 4.861 4.480 -0.001 0.000 0.352 61 M C 1.103 177.375 176.300 -0.047 0.000 1.170 61 M CA 0.039 55.314 55.300 -0.043 0.000 1.053 61 M CB 1.274 33.857 32.600 -0.029 0.000 1.601 61 M HN 0.875 nan 8.290 nan 0.000 0.459 62 G N 5.022 113.776 108.800 -0.076 0.000 2.453 62 G HA2 0.156 4.115 3.960 -0.001 0.000 0.215 62 G HA3 0.156 4.115 3.960 -0.001 0.000 0.215 62 G C -0.223 174.449 174.900 -0.379 0.000 1.147 62 G CA 0.191 45.265 45.100 -0.044 0.000 0.802 62 G HN 0.534 nan 8.290 nan 0.000 0.535 63 L N -0.594 120.304 121.223 -0.540 0.000 2.505 63 L HA 0.729 5.068 4.340 -0.001 0.000 0.259 63 L C -2.013 174.687 176.870 -0.284 0.000 0.952 63 L CA -0.995 53.480 54.840 -0.608 0.000 0.840 63 L CB 2.374 43.693 42.059 -1.232 0.000 1.358 63 L HN -0.055 nan 8.230 nan 0.000 0.409 64 L N 5.293 126.425 121.223 -0.153 0.000 2.325 64 L HA 0.725 5.064 4.340 -0.001 0.000 0.281 64 L C -1.289 175.516 176.870 -0.109 0.000 1.004 64 L CA -0.357 54.466 54.840 -0.029 0.000 0.823 64 L CB 1.879 44.012 42.059 0.124 0.000 1.236 64 L HN 0.406 nan 8.230 nan 0.000 0.415 65 V N 4.215 124.092 119.914 -0.062 0.000 2.350 65 V HA 0.354 4.473 4.120 -0.001 0.000 0.276 65 V C -0.469 175.542 176.094 -0.137 0.000 1.028 65 V CA -0.594 61.649 62.300 -0.094 0.000 0.860 65 V CB 1.196 33.053 31.823 0.057 0.000 0.990 65 V HN 0.711 nan 8.190 nan 0.000 0.453 66 D N 4.632 124.864 120.400 -0.281 0.000 2.329 66 D HA 0.344 4.984 4.640 -0.001 0.000 0.232 66 D C 0.441 176.589 176.300 -0.253 0.000 1.088 66 D CA -0.246 53.502 54.000 -0.420 0.000 0.835 66 D CB 1.605 42.299 40.800 -0.176 0.000 1.078 66 D HN 0.439 nan 8.370 nan 0.000 0.495 67 L N 2.857 123.930 121.223 -0.251 0.000 2.628 67 L HA 0.125 4.464 4.340 -0.001 0.000 0.229 67 L C 1.283 178.145 176.870 -0.013 0.000 1.137 67 L CA -0.111 54.676 54.840 -0.088 0.000 0.909 67 L CB -0.101 41.922 42.059 -0.060 0.000 1.137 67 L HN 0.408 nan 8.230 nan 0.000 0.470 68 T N -3.703 110.862 114.554 0.019 0.000 2.816 68 T HA 0.145 4.494 4.350 -0.001 0.000 0.282 68 T C 0.821 175.567 174.700 0.076 0.000 0.993 68 T CA -0.547 61.633 62.100 0.134 0.000 0.994 68 T CB 1.005 70.071 68.868 0.329 0.000 1.025 68 T HN 0.005 nan 8.240 nan 0.000 0.529 69 N N 0.328 119.069 118.700 0.068 0.000 2.279 69 N HA 0.203 4.943 4.740 -0.001 0.000 0.226 69 N C -0.218 175.272 175.510 -0.033 0.000 1.126 69 N CA -0.020 53.041 53.050 0.019 0.000 0.846 69 N CB 0.774 39.276 38.487 0.025 0.000 1.050 69 N HN 0.753 nan 8.380 nan 0.000 0.502 70 T N -0.873 113.635 114.554 -0.077 0.000 2.894 70 T HA 0.274 4.623 4.350 -0.001 0.000 0.309 70 T C 0.095 174.676 174.700 -0.198 0.000 1.208 70 T CA -0.529 61.455 62.100 -0.195 0.000 1.016 70 T CB 1.060 69.681 68.868 -0.413 0.000 1.192 70 T HN 0.015 nan 8.240 nan 0.000 0.491 71 S N 2.057 117.643 115.700 -0.189 0.000 2.575 71 S HA 0.146 4.615 4.470 -0.001 0.000 0.237 71 S C 1.409 175.891 174.600 -0.197 0.000 0.975 71 S CA -0.467 57.622 58.200 -0.184 0.000 0.960 71 S CB -0.260 62.875 63.200 -0.107 0.000 0.822 71 S HN 0.789 nan 8.310 nan 0.000 0.472 72 R N -0.408 119.927 120.500 -0.276 0.000 2.276 72 R HA 0.220 4.559 4.340 -0.001 0.000 0.196 72 R C 0.797 177.169 176.300 0.121 0.000 0.961 72 R CA 0.341 56.359 56.100 -0.138 0.000 1.024 72 R CB -0.571 29.607 30.300 -0.204 0.000 0.940 72 R HN 0.337 nan 8.270 nan 0.000 0.480 73 F N 0.996 120.992 119.950 0.077 0.000 2.187 73 F HA 0.106 4.632 4.527 -0.001 0.000 0.295 73 F C 0.726 176.659 175.800 0.223 0.000 1.091 73 F CA 0.086 58.136 58.000 0.083 0.000 1.308 73 F CB -0.294 38.709 39.000 0.005 0.000 1.030 73 F HN 0.034 nan 8.300 nan 0.000 0.487 74 Y N -3.240 117.101 120.300 0.069 0.000 2.638 74 Y HA 0.483 5.032 4.550 -0.001 0.000 0.335 74 Y C -1.260 174.258 175.900 -0.636 0.000 1.155 74 Y CA -2.620 55.194 58.100 -0.476 0.000 1.046 74 Y CB 0.303 38.577 38.460 -0.310 0.000 1.303 74 Y HN -0.221 nan 8.280 nan 0.000 0.460 75 D N 1.737 121.608 120.400 -0.882 0.000 2.338 75 D HA 0.151 4.791 4.640 -0.001 0.000 0.255 75 D C 1.100 177.258 176.300 -0.236 0.000 1.237 75 D CA -0.259 53.424 54.000 -0.528 0.000 0.883 75 D CB 1.000 41.565 40.800 -0.392 0.000 1.087 75 D HN 0.741 nan 8.370 nan 0.000 0.485 76 R N 3.218 123.487 120.500 -0.386 0.000 2.170 76 R HA -0.236 4.104 4.340 -0.001 0.000 0.242 76 R C 1.412 177.566 176.300 -0.242 0.000 1.145 76 R CA 1.333 57.114 56.100 -0.532 0.000 0.984 76 R CB -0.490 29.093 30.300 -1.194 0.000 0.869 76 R HN 0.281 nan 8.270 nan 0.000 0.455 77 N N 0.919 119.550 118.700 -0.116 0.000 2.364 77 N HA -0.153 4.586 4.740 -0.001 0.000 0.183 77 N C 0.831 176.337 175.510 -0.006 0.000 1.022 77 N CA 1.400 54.433 53.050 -0.029 0.000 0.883 77 N CB -0.180 38.322 38.487 0.025 0.000 0.965 77 N HN 0.235 nan 8.380 nan 0.000 0.438 78 D N -0.390 120.002 120.400 -0.013 0.000 2.310 78 D HA -0.077 4.562 4.640 -0.001 0.000 0.212 78 D C 1.464 177.758 176.300 -0.011 0.000 0.965 78 D CA 0.492 54.483 54.000 -0.015 0.000 0.879 78 D CB 0.131 40.900 40.800 -0.052 0.000 0.921 78 D HN 0.363 nan 8.370 nan 0.000 0.510 79 I N 0.461 121.038 120.570 0.011 0.000 2.556 79 I HA -0.048 4.122 4.170 -0.001 0.000 0.251 79 I C 2.048 178.195 176.117 0.050 0.000 1.105 79 I CA 0.682 62.007 61.300 0.042 0.000 1.436 79 I CB -0.860 37.224 38.000 0.139 0.000 1.139 79 I HN -0.018 nan 8.210 nan 0.000 0.438 80 E N 1.533 121.761 120.200 0.045 0.000 2.150 80 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 80 E C 1.982 178.605 176.600 0.039 0.000 0.985 80 E CA 1.072 57.505 56.400 0.055 0.000 0.814 80 E CB -0.112 29.619 29.700 0.050 0.000 0.752 80 E HN 0.536 nan 8.360 nan 0.000 0.466 81 K N 0.926 121.342 120.400 0.025 0.000 2.283 81 K HA -0.104 4.215 4.320 -0.001 0.000 0.202 81 K C 1.304 177.917 176.600 0.021 0.000 1.048 81 K CA 1.066 57.366 56.287 0.021 0.000 0.948 81 K CB 0.137 32.647 32.500 0.017 0.000 0.742 81 K HN -0.059 nan 8.250 nan 0.000 0.458 82 E N 0.575 120.787 120.200 0.021 0.000 2.502 82 E HA 0.009 4.358 4.350 -0.001 0.000 0.194 82 E C 0.903 177.517 176.600 0.023 0.000 1.062 82 E CA 0.765 57.176 56.400 0.018 0.000 0.867 82 E CB 0.398 30.105 29.700 0.013 0.000 0.888 82 E HN 0.661 nan 8.360 nan 0.000 0.510 83 G N 1.664 110.484 108.800 0.032 0.000 2.136 83 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.242 83 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.242 83 G C 0.273 175.202 174.900 0.048 0.000 0.989 83 G CA 0.112 45.236 45.100 0.040 0.000 0.682 83 G HN 0.272 nan 8.290 nan 0.000 0.522 84 I N 0.678 121.275 120.570 0.044 0.000 2.331 84 I HA 0.306 4.475 4.170 -0.001 0.000 0.292 84 I C 0.780 176.930 176.117 0.056 0.000 0.998 84 I CA -0.772 60.548 61.300 0.033 0.000 1.267 84 I CB 1.477 39.494 38.000 0.027 0.000 1.386 84 I HN 0.086 nan 8.210 nan 0.000 0.476 85 K N 6.204 126.616 120.400 0.020 0.000 2.368 85 K HA 0.093 4.412 4.320 -0.001 0.000 0.282 85 K C -1.297 175.338 176.600 0.058 0.000 1.035 85 K CA -0.119 56.197 56.287 0.049 0.000 0.973 85 K CB 0.576 33.101 32.500 0.042 0.000 0.957 85 K HN 0.515 nan 8.250 nan 0.000 0.474 86 Y N 6.069 126.373 120.300 0.007 0.000 2.335 86 Y HA 0.439 4.988 4.550 -0.001 0.000 0.338 86 Y C -1.096 174.818 175.900 0.023 0.000 0.977 86 Y CA -1.020 57.096 58.100 0.027 0.000 1.114 86 Y CB 0.870 39.368 38.460 0.063 0.000 1.182 86 Y HN 0.370 nan 8.280 nan 0.000 0.463 87 I N 6.460 126.688 120.570 -0.570 0.000 2.534 87 I HA 0.286 4.455 4.170 -0.001 0.000 0.288 87 I C -0.787 175.004 176.117 -0.544 0.000 1.077 87 I CA -1.043 60.012 61.300 -0.408 0.000 1.051 87 I CB 1.985 39.879 38.000 -0.178 0.000 1.234 87 I HN 0.629 nan 8.210 nan 0.000 0.425 88 K N 5.652 125.843 120.400 -0.349 0.000 2.276 88 K HA 0.529 4.848 4.320 -0.001 0.000 0.283 88 K C -1.004 175.543 176.600 -0.089 0.000 1.044 88 K CA -0.341 55.831 56.287 -0.192 0.000 0.944 88 K CB 1.229 33.706 32.500 -0.037 0.000 1.012 88 K HN 0.526 nan 8.250 nan 0.000 0.472 89 L N 4.921 126.107 121.223 -0.062 0.000 2.388 89 L HA 0.259 4.598 4.340 -0.001 0.000 0.267 89 L C -1.097 175.771 176.870 -0.004 0.000 0.995 89 L CA -0.457 54.380 54.840 -0.005 0.000 0.864 89 L CB 1.290 43.378 42.059 0.049 0.000 1.216 89 L HN 0.672 nan 8.230 nan 0.000 0.430 90 Q N 3.727 123.528 119.800 0.001 0.000 2.314 90 Q HA 0.306 4.645 4.340 -0.001 0.000 0.257 90 Q C -0.645 175.355 176.000 0.000 0.000 0.975 90 Q CA -0.512 55.292 55.803 0.003 0.000 0.933 90 Q CB 1.719 30.462 28.738 0.007 0.000 1.195 90 Q HN 0.625 nan 8.270 nan 0.000 0.426 91 C N 2.357 121.652 119.300 -0.009 0.000 2.362 91 C HA 0.279 4.738 4.460 -0.001 0.000 0.363 91 C C 0.568 175.546 174.990 -0.021 0.000 1.220 91 C CA -0.740 58.260 59.018 -0.030 0.000 2.379 91 C CB 0.715 28.416 27.740 -0.065 0.000 2.351 91 C HN 0.721 nan 8.230 nan 0.000 0.582 92 K N 1.018 121.396 120.400 -0.037 0.000 2.524 92 K HA 0.355 4.674 4.320 -0.001 0.000 0.279 92 K C 0.538 177.141 176.600 0.006 0.000 0.993 92 K CA 0.680 56.955 56.287 -0.020 0.000 1.030 92 K CB -0.120 32.356 32.500 -0.040 0.000 0.891 92 K HN 0.832 nan 8.250 nan 0.000 0.488 93 G N 1.577 110.401 108.800 0.039 0.000 2.641 93 G HA2 0.163 4.123 3.960 -0.001 0.000 0.239 93 G HA3 0.163 4.123 3.960 -0.001 0.000 0.239 93 G C -0.615 174.368 174.900 0.139 0.000 1.402 93 G CA -0.169 44.975 45.100 0.073 0.000 1.046 93 G HN 0.960 nan 8.290 nan 0.000 0.565 94 H N -0.914 118.166 119.070 0.016 0.000 2.820 94 H HA -0.258 4.297 4.556 -0.001 0.000 0.295 94 H C 1.633 176.975 175.328 0.023 0.000 1.187 94 H CA 1.488 57.545 56.048 0.016 0.000 1.144 94 H CB -1.136 28.632 29.762 0.010 0.000 1.354 94 H HN 1.950 nan 8.280 nan 0.000 0.395 95 G N -0.328 108.488 108.800 0.026 0.000 2.184 95 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.264 95 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.264 95 G C 0.112 175.092 174.900 0.133 0.000 0.975 95 G CA 0.838 45.954 45.100 0.028 0.000 0.642 95 G HN 0.594 nan 8.290 nan 0.000 0.536 96 E N -0.933 119.340 120.200 0.121 0.000 2.392 96 E HA 0.405 4.754 4.350 -0.001 0.000 0.259 96 E C 1.110 177.693 176.600 -0.028 0.000 1.108 96 E CA -0.097 56.347 56.400 0.074 0.000 0.916 96 E CB 1.019 30.731 29.700 0.020 0.000 0.989 96 E HN 0.600 nan 8.360 nan 0.000 0.432 97 C N 3.355 122.496 119.300 -0.264 0.000 2.676 97 C HA 0.244 4.703 4.460 -0.001 0.000 0.416 97 C C -1.832 172.706 174.990 -0.753 0.000 1.299 97 C CA -1.249 57.204 59.018 -0.942 0.000 2.048 97 C CB -0.903 26.316 27.740 -0.869 0.000 2.713 97 C HN 0.640 nan 8.230 nan 0.000 0.624 98 P HA 0.066 nan 4.420 nan 0.000 0.261 98 P C 0.390 177.497 177.300 -0.322 0.000 1.173 98 P CA 0.606 63.382 63.100 -0.541 0.000 0.760 98 P CB 0.243 31.624 31.700 -0.531 0.000 0.783 99 T N -0.972 113.491 114.554 -0.152 0.000 2.726 99 T HA 0.096 4.445 4.350 -0.001 0.000 0.294 99 T C 1.593 176.294 174.700 0.001 0.000 1.013 99 T CA 0.256 62.316 62.100 -0.067 0.000 0.996 99 T CB -0.142 68.700 68.868 -0.043 0.000 1.016 99 T HN 0.490 nan 8.240 nan 0.000 0.529 100 T N -1.533 113.030 114.554 0.015 0.000 2.833 100 T HA -0.122 4.228 4.350 -0.001 0.000 0.269 100 T C 1.547 176.276 174.700 0.048 0.000 1.054 100 T CA 1.372 63.497 62.100 0.041 0.000 1.135 100 T CB -0.600 68.282 68.868 0.023 0.000 0.869 100 T HN 0.699 nan 8.240 nan 0.000 0.466 101 E N 1.759 121.977 120.200 0.031 0.000 2.047 101 E HA -0.027 4.322 4.350 -0.001 0.000 0.191 101 E C 2.290 178.921 176.600 0.052 0.000 0.987 101 E CA 1.315 57.736 56.400 0.036 0.000 0.799 101 E CB -0.446 29.266 29.700 0.021 0.000 0.752 101 E HN 0.698 nan 8.360 nan 0.000 0.449 102 N N -0.403 118.320 118.700 0.037 0.000 2.104 102 N HA -0.183 4.556 4.740 -0.001 0.000 0.190 102 N C 1.839 177.413 175.510 0.107 0.000 1.024 102 N CA 1.720 54.798 53.050 0.046 0.000 0.853 102 N CB -0.173 38.305 38.487 -0.015 0.000 1.008 102 N HN 0.296 nan 8.380 nan 0.000 0.424 103 T N -1.041 113.583 114.554 0.116 0.000 2.812 103 T HA -0.085 4.264 4.350 -0.001 0.000 0.264 103 T C 1.782 176.608 174.700 0.210 0.000 1.042 103 T CA 1.045 63.252 62.100 0.178 0.000 1.140 103 T CB -0.191 68.790 68.868 0.190 0.000 0.870 103 T HN 0.112 nan 8.240 nan 0.000 0.445 104 E N 1.518 121.805 120.200 0.145 0.000 2.077 104 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 104 E C 2.250 178.931 176.600 0.136 0.000 0.989 104 E CA 1.951 58.425 56.400 0.123 0.000 0.800 104 E CB -1.016 28.732 29.700 0.080 0.000 0.746 104 E HN 0.536 nan 8.360 nan 0.000 0.452 105 T N 0.189 114.823 114.554 0.134 0.000 2.708 105 T HA -0.149 4.201 4.350 -0.001 0.000 0.266 105 T C 1.451 176.248 174.700 0.162 0.000 1.037 105 T CA 1.380 63.553 62.100 0.121 0.000 1.146 105 T CB -0.628 68.302 68.868 0.103 0.000 0.865 105 T HN 0.279 nan 8.240 nan 0.000 0.435 106 F N 1.558 121.549 119.950 0.067 0.000 2.069 106 F HA -0.086 4.440 4.527 -0.001 0.000 0.298 106 F C 2.028 177.927 175.800 0.165 0.000 1.113 106 F CA 1.118 59.168 58.000 0.084 0.000 1.214 106 F CB -0.464 38.575 39.000 0.066 0.000 0.978 106 F HN 0.086 nan 8.300 nan 0.000 0.474 107 I N -0.020 120.754 120.570 0.341 0.000 2.208 107 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 107 I C 2.432 178.659 176.117 0.183 0.000 1.097 107 I CA 1.031 62.530 61.300 0.332 0.000 1.363 107 I CB -0.445 37.693 38.000 0.229 0.000 1.051 107 I HN 0.081 nan 8.210 nan 0.000 0.413 108 R N 0.244 120.809 120.500 0.109 0.000 2.092 108 R HA -0.100 4.239 4.340 -0.001 0.000 0.231 108 R C 2.180 178.512 176.300 0.054 0.000 1.119 108 R CA 1.050 57.193 56.100 0.072 0.000 0.970 108 R CB -1.052 29.282 30.300 0.056 0.000 0.864 108 R HN 0.300 nan 8.270 nan 0.000 0.440 109 L N 0.418 121.650 121.223 0.016 0.000 2.017 109 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 109 L C 2.109 178.998 176.870 0.031 0.000 1.073 109 L CA 1.810 56.651 54.840 0.001 0.000 0.745 109 L CB -0.583 41.430 42.059 -0.076 0.000 0.894 109 L HN 0.086 nan 8.230 nan 0.000 0.432 110 C N 0.246 119.487 119.300 -0.099 0.000 2.475 110 C HA -0.056 4.403 4.460 -0.001 0.000 0.279 110 C C 2.439 177.497 174.990 0.113 0.000 1.322 110 C CA 0.555 59.513 59.018 -0.100 0.000 1.734 110 C CB -1.141 26.315 27.740 -0.473 0.000 2.005 110 C HN 0.724 nan 8.230 nan 0.000 0.495 111 E N 1.222 121.557 120.200 0.225 0.000 2.510 111 E HA -0.159 4.190 4.350 -0.001 0.000 0.202 111 E C 1.481 178.123 176.600 0.070 0.000 1.072 111 E CA 0.707 57.236 56.400 0.216 0.000 0.883 111 E CB -0.318 29.488 29.700 0.177 0.000 0.818 111 E HN 0.625 nan 8.360 nan 0.000 0.548 112 R N -0.519 120.000 120.500 0.031 0.000 2.300 112 R HA 0.236 4.575 4.340 -0.001 0.000 0.199 112 R C -0.330 175.705 176.300 -0.442 0.000 0.920 112 R CA 0.143 56.136 56.100 -0.178 0.000 1.046 112 R CB 0.259 30.433 30.300 -0.211 0.000 0.984 112 R HN 0.077 nan 8.270 nan 0.000 0.493 120 E N 1.218 121.410 120.200 -0.013 0.000 2.248 120 E HA 0.522 4.871 4.350 -0.001 0.000 0.267 120 E C -0.439 176.125 176.600 -0.061 0.000 0.877 120 E CA -0.890 55.504 56.400 -0.010 0.000 0.759 120 E CB 2.223 31.956 29.700 0.056 0.000 1.182 120 E HN 0.284 nan 8.360 nan 0.000 0.418 121 L N 2.766 123.942 121.223 -0.078 0.000 2.453 121 L HA 0.402 4.741 4.340 -0.001 0.000 0.261 121 L C -0.094 176.673 176.870 -0.171 0.000 1.179 121 L CA -0.365 54.400 54.840 -0.125 0.000 0.813 121 L CB 0.489 42.511 42.059 -0.061 0.000 1.110 121 L HN 0.412 nan 8.230 nan 0.000 0.466 122 I N 1.102 121.523 120.570 -0.248 0.000 2.355 122 I HA 0.297 4.467 4.170 -0.001 0.000 0.288 122 I C 0.620 176.726 176.117 -0.018 0.000 0.999 122 I CA -0.281 60.886 61.300 -0.221 0.000 1.163 122 I CB 1.603 39.392 38.000 -0.352 0.000 1.316 122 I HN 0.575 nan 8.210 nan 0.000 0.454 123 G N 5.492 114.297 108.800 0.008 0.000 2.467 123 G HA2 0.536 4.495 3.960 -0.001 0.000 0.257 123 G HA3 0.536 4.495 3.960 -0.001 0.000 0.257 123 G C -0.663 174.330 174.900 0.156 0.000 1.227 123 G CA -0.160 45.005 45.100 0.108 0.000 0.835 123 G HN 0.375 nan 8.290 nan 0.000 0.556 124 V N 2.744 122.783 119.914 0.210 0.000 2.668 124 V HA 0.518 4.637 4.120 -0.001 0.000 0.304 124 V C -0.714 175.513 176.094 0.221 0.000 1.071 124 V CA -0.885 61.535 62.300 0.200 0.000 0.894 124 V CB 1.590 33.536 31.823 0.206 0.000 1.008 124 V HN 1.219 nan 8.190 nan 0.000 0.425 125 H N 2.003 121.144 119.070 0.119 0.000 2.894 125 H HA 0.837 5.392 4.556 -0.001 0.000 0.367 125 H C -0.134 175.271 175.328 0.128 0.000 1.144 125 H CA -0.474 55.646 56.048 0.120 0.000 1.180 125 H CB 1.457 31.304 29.762 0.140 0.000 1.758 125 H HN 0.789 nan 8.280 nan 0.000 0.541 126 C N 0.750 120.165 119.300 0.193 0.000 2.522 126 C HA 0.532 4.991 4.460 -0.001 0.000 0.301 126 C C 1.765 176.938 174.990 0.306 0.000 2.987 126 C CA 0.222 59.344 59.018 0.174 0.000 1.903 126 C CB 0.751 28.582 27.740 0.151 0.000 2.744 126 C HN 0.924 nan 8.230 nan 0.000 0.376 127 T N 0.630 115.311 114.554 0.211 0.000 2.737 127 T HA -0.082 4.267 4.350 -0.001 0.000 0.265 127 T C 1.363 176.001 174.700 -0.104 0.000 1.038 127 T CA 2.419 64.531 62.100 0.019 0.000 1.144 127 T CB -0.488 68.334 68.868 -0.078 0.000 0.866 127 T HN 0.785 nan 8.240 nan 0.000 0.434 128 H N -0.743 118.498 119.070 0.286 0.000 2.750 128 H HA 0.452 5.007 4.556 -0.001 0.000 0.263 128 H C 1.536 177.002 175.328 0.232 0.000 0.964 128 H CA 0.221 56.447 56.048 0.297 0.000 1.205 128 H CB 0.443 30.493 29.762 0.480 0.000 1.454 128 H HN 0.431 nan 8.280 nan 0.000 0.503 129 G N -0.155 108.811 108.800 0.278 0.000 2.171 129 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.238 129 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.238 129 G C 0.170 174.996 174.900 -0.123 0.000 1.039 129 G CA 0.572 45.699 45.100 0.046 0.000 0.759 129 G HN 0.401 nan 8.290 nan 0.000 0.501 130 F N -0.539 119.631 119.950 0.366 0.000 2.463 130 F HA 0.258 4.784 4.527 -0.001 0.000 0.271 130 F C 2.174 178.118 175.800 0.239 0.000 0.888 130 F CA 0.632 58.895 58.000 0.439 0.000 1.149 130 F CB -0.344 38.941 39.000 0.474 0.000 1.071 130 F HN 0.077 nan 8.300 nan 0.000 0.802 131 N N 0.554 119.408 118.700 0.257 0.000 2.176 131 N HA 0.024 4.763 4.740 -0.001 0.000 0.187 131 N C 1.851 177.525 175.510 0.274 0.000 1.043 131 N CA 0.954 54.081 53.050 0.129 0.000 0.851 131 N CB -0.406 37.941 38.487 -0.234 0.000 1.018 131 N HN 0.109 nan 8.380 nan 0.000 0.436 132 R N 0.426 121.067 120.500 0.235 0.000 2.092 132 R HA 0.028 4.368 4.340 -0.001 0.000 0.231 132 R C 2.076 178.357 176.300 -0.033 0.000 1.119 132 R CA 1.218 57.389 56.100 0.118 0.000 0.970 132 R CB -0.374 29.969 30.300 0.072 0.000 0.864 132 R HN 0.230 nan 8.270 nan 0.000 0.440 133 T N -0.113 114.427 114.554 -0.023 0.000 2.674 133 T HA -0.127 4.222 4.350 -0.001 0.000 0.265 133 T C 1.863 176.334 174.700 -0.381 0.000 1.039 133 T CA 1.618 63.646 62.100 -0.119 0.000 1.150 133 T CB -0.538 68.355 68.868 0.042 0.000 0.864 133 T HN 0.522 nan 8.240 nan 0.000 0.427 134 G N 0.453 108.907 108.800 -0.576 0.000 2.421 134 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 134 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 134 G C 1.383 175.913 174.900 -0.618 0.000 1.171 134 G CA 0.536 44.846 45.100 -1.317 0.000 0.775 134 G HN 0.444 nan 8.290 nan 0.000 0.543 135 F N 1.158 120.872 119.950 -0.394 0.000 2.091 135 F HA -0.071 4.455 4.527 -0.002 0.000 0.299 135 F C 2.513 178.080 175.800 -0.389 0.000 1.103 135 F CA 1.477 59.299 58.000 -0.297 0.000 1.228 135 F CB -0.190 38.648 39.000 -0.270 0.000 0.984 135 F HN 0.050 nan 8.300 nan 0.000 0.477 136 L N -0.470 120.595 121.223 -0.264 0.000 2.056 136 L HA -0.205 4.134 4.340 -0.001 0.000 0.207 136 L C 2.455 178.878 176.870 -0.744 0.000 1.078 136 L CA 1.160 55.606 54.840 -0.656 0.000 0.749 136 L CB -0.621 40.672 42.059 -1.276 0.000 0.901 136 L HN 0.164 nan 8.230 nan 0.000 0.433 137 I N -0.812 119.328 120.570 -0.717 0.000 2.226 137 I HA -0.352 3.817 4.170 -0.001 0.000 0.245 137 I C 2.638 178.470 176.117 -0.475 0.000 1.100 137 I CA 1.179 62.050 61.300 -0.714 0.000 1.374 137 I CB -0.367 37.206 38.000 -0.711 0.000 1.057 137 I HN 0.389 nan 8.210 nan 0.000 0.413 138 C N 0.609 119.647 119.300 -0.437 0.000 2.429 138 C HA -0.130 4.329 4.460 -0.001 0.000 0.277 138 C C 3.196 177.952 174.990 -0.390 0.000 1.262 138 C CA 0.891 59.700 59.018 -0.349 0.000 1.733 138 C CB -1.230 26.322 27.740 -0.313 0.000 2.010 138 C HN 0.605 nan 8.230 nan 0.000 0.483 139 A N -0.282 122.296 122.820 -0.404 0.000 1.940 139 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 139 A C 1.941 179.353 177.584 -0.287 0.000 1.176 139 A CA 1.781 53.573 52.037 -0.408 0.000 0.631 139 A CB -0.814 18.099 19.000 -0.145 0.000 0.814 139 A HN 0.569 nan 8.150 nan 0.000 0.446 140 F N 0.519 120.325 119.950 -0.240 0.000 2.113 140 F HA -0.092 4.434 4.527 -0.001 0.000 0.297 140 F C 1.914 177.591 175.800 -0.206 0.000 1.103 140 F CA 1.622 59.561 58.000 -0.102 0.000 1.248 140 F CB -0.283 38.766 39.000 0.083 0.000 0.999 140 F HN 0.133 nan 8.300 nan 0.000 0.475 141 L N -0.612 120.564 121.223 -0.079 0.000 2.079 141 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 141 L C 2.287 178.963 176.870 -0.324 0.000 1.081 141 L CA 1.154 55.769 54.840 -0.375 0.000 0.752 141 L CB -0.896 40.768 42.059 -0.659 0.000 0.896 141 L HN 0.071 nan 8.230 nan 0.000 0.433 142 V N -0.570 119.136 119.914 -0.347 0.000 2.302 142 V HA -0.187 3.932 4.120 -0.001 0.000 0.243 142 V C 2.322 178.216 176.094 -0.334 0.000 1.036 142 V CA 1.602 63.693 62.300 -0.349 0.000 1.020 142 V CB -0.375 31.038 31.823 -0.684 0.000 0.657 142 V HN 0.412 nan 8.190 nan 0.000 0.453 143 E N -0.030 119.919 120.200 -0.418 0.000 2.107 143 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 143 E C 2.113 178.551 176.600 -0.270 0.000 0.982 143 E CA 1.151 57.386 56.400 -0.276 0.000 0.809 143 E CB 0.029 29.609 29.700 -0.200 0.000 0.756 143 E HN 0.358 nan 8.360 nan 0.000 0.459 144 K N 0.262 120.398 120.400 -0.440 0.000 2.214 144 K HA 0.132 4.451 4.320 -0.001 0.000 0.201 144 K C 1.578 178.000 176.600 -0.296 0.000 1.049 144 K CA 0.683 56.672 56.287 -0.497 0.000 0.978 144 K CB 0.391 32.215 32.500 -1.127 0.000 0.842 144 K HN -0.048 nan 8.250 nan 0.000 0.474 145 M N 0.205 119.659 119.600 -0.244 0.000 2.383 145 M HA 0.131 4.610 4.480 -0.001 0.000 0.247 145 M C -0.373 176.025 176.300 0.163 0.000 1.117 145 M CA 0.169 55.459 55.300 -0.018 0.000 0.995 145 M CB 0.646 33.230 32.600 -0.028 0.000 1.480 145 M HN 0.070 nan 8.290 nan 0.000 0.485 146 D N -0.063 120.375 120.400 0.064 0.000 2.911 146 D HA -0.178 4.461 4.640 -0.001 0.000 0.227 146 D C -1.077 175.346 176.300 0.204 0.000 1.164 146 D CA 0.660 54.714 54.000 0.090 0.000 0.782 146 D CB -0.515 40.320 40.800 0.059 0.000 1.094 146 D HN 0.295 nan 8.370 nan 0.000 0.425 147 W N 1.121 122.374 121.300 -0.078 0.000 2.150 147 W HA 0.326 4.985 4.660 -0.002 0.000 0.341 147 W C 1.224 177.689 176.519 -0.091 0.000 1.276 147 W CA -0.323 56.986 57.345 -0.062 0.000 1.238 147 W CB 0.111 29.544 29.460 -0.045 0.000 1.128 147 W HN 0.103 nan 8.180 nan 0.000 0.581 148 S N 1.807 117.567 115.700 0.099 0.000 2.576 148 S HA 0.047 4.517 4.470 -0.001 0.000 0.276 148 S C 0.785 175.398 174.600 0.023 0.000 1.339 148 S CA -0.614 57.602 58.200 0.027 0.000 1.039 148 S CB 0.904 64.101 63.200 -0.005 0.000 0.902 148 S HN 0.438 nan 8.310 nan 0.000 0.516 149 I N 1.761 122.265 120.570 -0.110 0.000 2.361 149 I HA -0.062 4.108 4.170 -0.001 0.000 0.251 149 I C 2.033 178.056 176.117 -0.156 0.000 1.133 149 I CA 1.483 62.642 61.300 -0.235 0.000 1.413 149 I CB -0.808 36.897 38.000 -0.493 0.000 1.073 149 I HN 0.857 nan 8.210 nan 0.000 0.424 150 E N 0.782 120.943 120.200 -0.066 0.000 2.038 150 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 150 E C 2.304 178.996 176.600 0.154 0.000 1.000 150 E CA 1.820 58.315 56.400 0.157 0.000 0.803 150 E CB -0.660 29.142 29.700 0.169 0.000 0.750 150 E HN 0.587 nan 8.360 nan 0.000 0.448 151 A N 0.936 123.824 122.820 0.113 0.000 1.902 151 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 151 A C 2.365 180.153 177.584 0.341 0.000 1.181 151 A CA 2.026 54.147 52.037 0.139 0.000 0.623 151 A CB -0.941 18.044 19.000 -0.026 0.000 0.818 151 A HN 0.296 nan 8.150 nan 0.000 0.443 152 A N -0.635 122.420 122.820 0.391 0.000 1.858 152 A HA 0.003 4.322 4.320 -0.001 0.000 0.216 152 A C 2.245 179.976 177.584 0.245 0.000 1.190 152 A CA 1.807 54.053 52.037 0.348 0.000 0.617 152 A CB -1.031 18.039 19.000 0.116 0.000 0.827 152 A HN 0.404 nan 8.150 nan 0.000 0.443 153 V N -0.090 119.943 119.914 0.199 0.000 2.343 153 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 153 V C 3.049 179.314 176.094 0.286 0.000 1.051 153 V CA 2.026 64.474 62.300 0.247 0.000 1.036 153 V CB -1.210 30.792 31.823 0.299 0.000 0.654 153 V HN 0.620 nan 8.190 nan 0.000 0.451 154 A N -0.499 122.471 122.820 0.251 0.000 1.930 154 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 154 A C 2.390 180.102 177.584 0.213 0.000 1.175 154 A CA 2.330 54.492 52.037 0.209 0.000 0.627 154 A CB -0.894 18.206 19.000 0.167 0.000 0.815 154 A HN 0.500 nan 8.150 nan 0.000 0.443 155 T N -0.824 113.891 114.554 0.268 0.000 2.746 155 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 155 T C 1.609 176.459 174.700 0.250 0.000 1.039 155 T CA 1.587 63.857 62.100 0.284 0.000 1.142 155 T CB -0.378 68.764 68.868 0.457 0.000 0.866 155 T HN 0.458 nan 8.240 nan 0.000 0.444 156 F N 2.067 122.103 119.950 0.143 0.000 2.171 156 F HA 0.058 4.584 4.527 -0.002 0.000 0.300 156 F C 2.406 178.288 175.800 0.136 0.000 1.090 156 F CA 0.784 58.849 58.000 0.110 0.000 1.293 156 F CB -0.602 38.448 39.000 0.082 0.000 1.013 156 F HN 0.136 nan 8.300 nan 0.000 0.486 157 A N -0.434 122.493 122.820 0.178 0.000 1.969 157 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 157 A C 2.067 179.674 177.584 0.038 0.000 1.169 157 A CA 1.609 53.714 52.037 0.113 0.000 0.635 157 A CB -0.814 18.295 19.000 0.181 0.000 0.810 157 A HN 0.499 nan 8.150 nan 0.000 0.445 158 Q N 0.118 119.949 119.800 0.053 0.000 2.046 158 Q HA 0.029 4.368 4.340 -0.001 0.000 0.200 158 Q C 2.002 177.995 176.000 -0.011 0.000 0.975 158 Q CA 2.252 58.078 55.803 0.037 0.000 0.836 158 Q CB -0.645 28.132 28.738 0.065 0.000 0.896 158 Q HN 0.496 nan 8.270 nan 0.000 0.428 159 A N -0.232 122.560 122.820 -0.046 0.000 1.969 159 A HA -0.022 4.297 4.320 -0.001 0.000 0.218 159 A C 1.391 178.863 177.584 -0.187 0.000 1.169 159 A CA 1.424 53.408 52.037 -0.088 0.000 0.635 159 A CB -0.107 18.854 19.000 -0.065 0.000 0.810 159 A HN 0.201 nan 8.150 nan 0.000 0.445 160 R N -0.252 120.057 120.500 -0.320 0.000 2.653 160 R HA 0.258 4.598 4.340 -0.001 0.000 0.269 160 R C -3.169 173.118 176.300 -0.023 0.000 1.603 160 R CA -2.419 53.469 56.100 -0.353 0.000 1.671 160 R CB 0.566 30.339 30.300 -0.878 0.000 1.300 160 R HN 0.123 nan 8.270 nan 0.000 0.668 161 P HA 0.144 nan 4.420 nan 0.000 0.268 161 P C -2.145 175.351 177.300 0.328 0.000 1.204 161 P CA -1.037 62.169 63.100 0.175 0.000 0.768 161 P CB 1.004 32.761 31.700 0.096 0.000 0.842 162 P HA 0.071 nan 4.420 nan 0.000 0.255 162 P C 0.820 178.281 177.300 0.267 0.000 1.301 162 P CA 0.557 63.744 63.100 0.144 0.000 0.817 162 P CB -0.232 31.469 31.700 0.000 0.000 1.259 163 G N 1.319 110.372 108.800 0.420 0.000 2.642 163 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.231 163 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.231 163 G C -0.409 174.931 174.900 0.733 0.000 1.338 163 G CA -0.500 44.932 45.100 0.553 0.000 0.883 163 G HN 0.213 nan 8.290 nan 0.000 0.570 164 I N 1.398 122.355 120.570 0.645 0.000 2.668 164 I HA 0.216 4.386 4.170 -0.001 0.000 0.285 164 I C 1.269 177.558 176.117 0.285 0.000 1.168 164 I CA 0.690 62.215 61.300 0.375 0.000 1.424 164 I CB 0.167 38.331 38.000 0.274 0.000 1.377 164 I HN 0.664 nan 8.210 nan 0.000 0.560 165 Y N 3.598 123.983 120.300 0.142 0.000 2.527 165 Y HA 0.387 4.936 4.550 -0.001 0.000 0.247 165 Y C 0.591 176.479 175.900 -0.020 0.000 1.138 165 Y CA -1.030 57.087 58.100 0.028 0.000 1.228 165 Y CB -0.240 38.176 38.460 -0.072 0.000 1.252 165 Y HN 0.371 nan 8.280 nan 0.000 0.531 166 K N 1.864 122.113 120.400 -0.253 0.000 2.316 166 K HA 0.333 4.652 4.320 -0.001 0.000 0.289 166 K C 1.343 177.923 176.600 -0.032 0.000 1.070 166 K CA 0.422 56.562 56.287 -0.246 0.000 0.928 166 K CB 0.803 32.927 32.500 -0.625 0.000 1.039 166 K HN 0.410 nan 8.250 nan 0.000 0.480 167 G N 3.716 112.523 108.800 0.011 0.000 2.422 167 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 167 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 167 G C 0.801 175.762 174.900 0.101 0.000 1.146 167 G CA 0.533 45.667 45.100 0.057 0.000 0.769 167 G HN 0.734 nan 8.290 nan 0.000 0.547 168 D N -0.577 119.888 120.400 0.109 0.000 2.219 168 D HA -0.056 4.583 4.640 -0.001 0.000 0.205 168 D C 1.983 178.476 176.300 0.321 0.000 0.970 168 D CA 0.562 54.667 54.000 0.176 0.000 0.851 168 D CB -0.128 40.767 40.800 0.159 0.000 0.943 168 D HN 0.318 nan 8.370 nan 0.000 0.488 169 Y N 0.686 121.046 120.300 0.099 0.000 2.220 169 Y HA 0.022 4.571 4.550 -0.001 0.000 0.291 169 Y C 2.357 178.426 175.900 0.281 0.000 1.129 169 Y CA 0.205 58.439 58.100 0.223 0.000 1.161 169 Y CB -0.799 37.767 38.460 0.176 0.000 0.997 169 Y HN -0.048 nan 8.280 nan 0.000 0.522 170 L N -0.564 120.870 121.223 0.352 0.000 2.012 170 L HA -0.314 4.025 4.340 -0.001 0.000 0.210 170 L C 2.534 179.567 176.870 0.272 0.000 1.073 170 L CA 1.933 56.940 54.840 0.278 0.000 0.748 170 L CB -0.786 41.377 42.059 0.174 0.000 0.891 170 L HN -0.054 nan 8.230 nan 0.000 0.431 171 K N -0.547 119.967 120.400 0.191 0.000 2.057 171 K HA -0.220 4.100 4.320 -0.001 0.000 0.207 171 K C 1.953 178.667 176.600 0.189 0.000 1.049 171 K CA 1.512 57.890 56.287 0.152 0.000 0.931 171 K CB -0.371 32.189 32.500 0.099 0.000 0.714 171 K HN 0.405 nan 8.250 nan 0.000 0.440 172 E N 0.767 121.088 120.200 0.201 0.000 2.106 172 E HA -0.049 4.300 4.350 -0.001 0.000 0.192 172 E C 1.852 178.501 176.600 0.083 0.000 0.984 172 E CA 1.263 57.759 56.400 0.159 0.000 0.806 172 E CB -0.307 29.526 29.700 0.222 0.000 0.750 172 E HN 0.371 nan 8.360 nan 0.000 0.458 173 L N -0.608 120.670 121.223 0.092 0.000 2.046 173 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 173 L C 2.087 178.942 176.870 -0.025 0.000 1.077 173 L CA 0.996 55.792 54.840 -0.073 0.000 0.747 173 L CB -0.366 41.641 42.059 -0.087 0.000 0.896 173 L HN 0.175 nan 8.230 nan 0.000 0.432 174 F N -0.406 119.545 119.950 0.001 0.000 2.206 174 F HA -0.112 4.414 4.527 -0.001 0.000 0.298 174 F C 2.756 178.541 175.800 -0.024 0.000 1.090 174 F CA 1.031 59.041 58.000 0.016 0.000 1.323 174 F CB -0.422 38.599 39.000 0.034 0.000 1.028 174 F HN -0.058 nan 8.300 nan 0.000 0.492 175 R N 0.631 121.198 120.500 0.111 0.000 2.083 175 R HA -0.177 4.162 4.340 -0.001 0.000 0.237 175 R C 2.311 178.546 176.300 -0.109 0.000 1.137 175 R CA 1.761 57.869 56.100 0.012 0.000 0.951 175 R CB -0.147 30.158 30.300 0.008 0.000 0.851 175 R HN 0.210 nan 8.270 nan 0.000 0.434 176 R N -1.412 118.917 120.500 -0.285 0.000 2.073 176 R HA -0.105 4.234 4.340 -0.001 0.000 0.229 176 R C 1.254 177.230 176.300 -0.539 0.000 1.120 176 R CA 1.402 57.152 56.100 -0.583 0.000 0.967 176 R CB 0.015 29.608 30.300 -1.179 0.000 0.862 176 R HN 0.331 nan 8.270 nan 0.000 0.436 177 Y N -1.502 118.730 120.300 -0.113 0.000 2.453 177 Y HA 0.395 4.944 4.550 -0.001 0.000 0.247 177 Y C 1.060 176.863 175.900 -0.163 0.000 1.124 177 Y CA -0.155 57.855 58.100 -0.150 0.000 1.243 177 Y CB 1.099 39.429 38.460 -0.217 0.000 1.213 177 Y HN 0.067 nan 8.280 nan 0.000 0.523 178 G N -1.145 107.635 108.800 -0.035 0.000 3.198 178 G HA2 0.225 4.184 3.960 -0.001 0.000 0.166 178 G HA3 0.225 4.184 3.960 -0.001 0.000 0.166 178 G C -1.618 173.331 174.900 0.082 0.000 1.134 178 G CA -0.315 44.781 45.100 -0.006 0.000 0.941 178 G HN -0.107 nan 8.290 nan 0.000 0.639 179 D N -0.020 120.490 120.400 0.184 0.000 2.408 179 D HA 0.333 4.972 4.640 -0.001 0.000 0.243 179 D C 1.066 177.508 176.300 0.236 0.000 1.075 179 D CA -0.703 53.397 54.000 0.166 0.000 0.832 179 D CB 1.927 42.807 40.800 0.133 0.000 1.162 179 D HN 0.213 nan 8.370 nan 0.000 0.515 180 I N 3.455 124.118 120.570 0.155 0.000 2.454 180 I HA -0.245 3.925 4.170 -0.001 0.000 0.254 180 I C 2.014 178.166 176.117 0.057 0.000 1.156 180 I CA 1.717 63.098 61.300 0.135 0.000 1.433 180 I CB 0.180 38.229 38.000 0.082 0.000 1.082 180 I HN 0.576 nan 8.210 nan 0.000 0.432 181 E N 0.430 120.658 120.200 0.046 0.000 2.268 181 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 181 E C 1.763 178.344 176.600 -0.032 0.000 0.995 181 E CA 1.306 57.710 56.400 0.006 0.000 0.836 181 E CB -0.656 29.055 29.700 0.018 0.000 0.763 181 E HN 0.725 nan 8.360 nan 0.000 0.491 182 E N -0.485 119.706 120.200 -0.015 0.000 2.465 182 E HA 0.373 4.722 4.350 -0.001 0.000 0.191 182 E C 0.575 176.887 176.600 -0.480 0.000 1.053 182 E CA 0.030 56.385 56.400 -0.075 0.000 0.869 182 E CB 0.653 30.428 29.700 0.125 0.000 0.977 182 E HN 0.528 nan 8.360 nan 0.000 0.483 183 A N 3.172 125.584 122.820 -0.680 0.000 2.511 183 A HA 0.199 4.518 4.320 -0.001 0.000 0.242 183 A C -2.133 175.095 177.584 -0.595 0.000 1.069 183 A CA -1.081 50.258 52.037 -1.164 0.000 0.763 183 A CB -0.146 18.536 19.000 -0.530 0.000 1.001 183 A HN -0.059 nan 8.150 nan 0.000 0.498 184 P HA 0.358 nan 4.420 nan 0.000 0.274 184 P C -2.539 174.693 177.300 -0.113 0.000 1.237 184 P CA -1.247 61.733 63.100 -0.200 0.000 0.793 184 P CB -0.156 31.492 31.700 -0.086 0.000 0.977 185 P HA 0.302 nan 4.420 nan 0.000 0.276 185 P C -2.545 174.757 177.300 0.004 0.000 1.252 185 P CA -1.750 61.334 63.100 -0.028 0.000 0.802 185 P CB -1.110 30.576 31.700 -0.025 0.000 1.035 186 P HA 0.081 nan 4.420 nan 0.000 0.264 186 P C -1.955 175.364 177.300 0.031 0.000 1.183 186 P CA -0.308 62.822 63.100 0.050 0.000 0.763 186 P CB -1.035 30.694 31.700 0.048 0.000 0.807 187 P HA 0.153 nan 4.420 nan 0.000 0.275 187 P C -0.272 177.007 177.300 -0.036 0.000 1.266 187 P CA -0.446 62.665 63.100 0.018 0.000 0.793 187 P CB 0.705 32.436 31.700 0.052 0.000 1.074 188 L N 0.317 121.510 121.223 -0.050 0.000 2.499 188 L HA 0.071 4.410 4.340 -0.001 0.000 0.273 188 L C 0.358 177.133 176.870 -0.157 0.000 1.195 188 L CA 0.098 54.884 54.840 -0.090 0.000 0.882 188 L CB -0.202 41.815 42.059 -0.069 0.000 1.133 188 L HN 0.173 nan 8.230 nan 0.000 0.483 189 L N 6.497 127.583 121.223 -0.228 0.000 2.312 189 L HA 0.475 4.814 4.340 -0.001 0.000 0.281 189 L C -1.750 174.911 176.870 -0.348 0.000 1.070 189 L CA -1.919 52.688 54.840 -0.389 0.000 0.805 189 L CB 0.827 42.589 42.059 -0.494 0.000 1.174 189 L HN 0.517 nan 8.230 nan 0.000 0.434 190 P HA 0.157 nan 4.420 nan 0.000 0.274 190 P C 0.371 177.454 177.300 -0.361 0.000 1.256 190 P CA -0.124 62.791 63.100 -0.309 0.000 0.795 190 P CB 0.583 32.162 31.700 -0.202 0.000 1.038 191 D N 0.408 120.718 120.400 -0.150 0.000 2.182 191 D HA -0.169 4.470 4.640 -0.001 0.000 0.201 191 D C 1.641 177.959 176.300 0.030 0.000 0.986 191 D CA 1.617 55.574 54.000 -0.073 0.000 0.847 191 D CB -0.980 39.813 40.800 -0.010 0.000 0.942 191 D HN 0.707 nan 8.370 nan 0.000 0.467 192 W N -0.790 120.516 121.300 0.010 0.000 2.519 192 W HA 0.196 4.855 4.660 -0.001 0.000 0.266 192 W C 0.806 177.332 176.519 0.011 0.000 1.253 192 W CA 0.233 57.605 57.345 0.046 0.000 1.274 192 W CB -0.964 28.471 29.460 -0.043 0.000 1.114 192 W HN 0.357 nan 8.180 nan 0.000 0.596 193 C N 4.472 123.175 119.300 -0.995 0.000 2.203 193 C HA 0.581 5.040 4.460 -0.001 0.000 0.325 193 C C -0.257 174.392 174.990 -0.568 0.000 1.156 193 C CA -0.924 57.263 59.018 -1.386 0.000 1.597 193 C CB -2.186 24.190 27.740 -2.274 0.000 2.148 193 C HN 0.239 nan 8.230 nan 0.000 0.472 194 F N 3.302 122.985 119.950 -0.445 0.000 2.686 194 F HA 0.656 5.182 4.527 -0.001 0.000 0.311 194 F C -0.988 174.708 175.800 -0.172 0.000 1.128 194 F CA -0.982 56.848 58.000 -0.283 0.000 0.946 194 F CB 1.009 39.889 39.000 -0.201 0.000 1.336 194 F HN 0.337 nan 8.300 nan 0.000 0.457 195 E N 2.012 122.229 120.200 0.028 0.000 2.145 195 E HA 0.366 4.715 4.350 -0.001 0.000 0.270 195 E C -2.020 174.649 176.600 0.115 0.000 0.906 195 E CA -0.201 56.189 56.400 -0.018 0.000 0.761 195 E CB 1.574 31.263 29.700 -0.018 0.000 1.116 195 E HN 0.777 nan 8.360 nan 0.000 0.408 196 D N 3.991 124.443 120.400 0.087 0.000 2.548 196 D HA 0.105 4.744 4.640 -0.001 0.000 0.214 196 D C -0.425 175.925 176.300 0.084 0.000 1.345 196 D CA -0.327 53.758 54.000 0.142 0.000 0.945 196 D CB 1.101 42.090 40.800 0.314 0.000 1.499 196 D HN 0.293 nan 8.370 nan 0.000 0.579 197 D N 1.909 122.342 120.400 0.056 0.000 2.312 197 D HA -0.067 4.572 4.640 -0.001 0.000 0.211 197 D C 0.841 177.172 176.300 0.052 0.000 0.964 197 D CA 0.773 54.798 54.000 0.042 0.000 0.877 197 D CB 0.565 41.382 40.800 0.029 0.000 0.924 197 D HN 0.438 nan 8.370 nan 0.000 0.515 198 E N 0.313 120.552 120.200 0.064 0.000 2.481 198 E HA 0.034 4.384 4.350 -0.001 0.000 0.198 198 E C 0.413 177.062 176.600 0.080 0.000 1.027 198 E CA -0.142 56.294 56.400 0.061 0.000 0.900 198 E CB 0.569 30.298 29.700 0.048 0.000 0.993 198 E HN 0.184 nan 8.360 nan 0.000 0.482 199 D N 0.000 120.469 120.400 0.115 0.000 6.856 199 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 199 D CA 0.000 54.090 54.000 0.151 0.000 0.868 199 D CB 0.000 40.974 40.800 0.290 0.000 0.688 199 D HN 0.000 nan 8.370 nan 0.000 0.683