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 1pd2_1_1 DATA FIRST_RESID 1 DATA SEQUENCE MPNYKLLYFN MRGRAEIIRY IFAYLDIKYE DHRIEQADWP KIKPTLPFGK DATA SEQUENCE IPVLEVEGLT LHQSLAIARY LTKNTDLAGK TELEQCQVDA VVDTLDDFMS DATA SEQUENCE LFPWAEENQD LKERTFNDLL TRQAPHLLKD LDTYLGDKEW FIGNYVTWAD DATA SEQUENCE FYWDICSTTL LVLKPDLLGI YPRLVSLRNK VQAIPAISAW ILKRPQTKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 P HA 0.223 nan 4.420 nan 0.000 0.278 2 P C -2.048 174.977 177.300 -0.459 0.000 1.266 2 P CA -0.371 62.544 63.100 -0.307 0.000 0.807 2 P CB 0.908 32.374 31.700 -0.389 0.000 1.094 3 N N -0.414 118.063 118.700 -0.372 0.000 2.455 3 N HA 0.087 nan 4.740 nan 0.000 0.280 3 N C -1.479 173.838 175.510 -0.321 0.000 1.055 3 N CA -0.198 52.694 53.050 -0.263 0.000 0.961 3 N CB 1.023 39.439 38.487 -0.119 0.000 1.121 3 N HN -0.005 8.203 8.380 -0.286 0.000 0.476 4 Y N 1.995 122.301 120.300 0.011 0.000 2.446 4 Y HA 0.350 nan 4.550 nan 0.000 0.345 4 Y C -0.915 175.040 175.900 0.091 0.000 0.984 4 Y CA -1.417 56.718 58.100 0.060 0.000 1.058 4 Y CB 3.606 42.072 38.460 0.011 0.000 1.220 4 Y HN 0.193 8.509 8.280 0.060 0.000 0.455 5 K N 1.985 122.575 120.400 0.317 0.000 2.559 5 K HA 0.584 nan 4.320 nan 0.000 0.249 5 K C -1.911 174.864 176.600 0.293 0.000 0.958 5 K CA -0.872 55.572 56.287 0.263 0.000 0.901 5 K CB 2.339 34.951 32.500 0.187 0.000 1.124 5 K HN 0.478 8.932 8.250 0.341 0.000 0.437 6 L N 4.852 126.283 121.223 0.347 0.000 2.292 6 L HA 0.677 nan 4.340 nan 0.000 0.284 6 L C -2.426 174.599 176.870 0.259 0.000 1.065 6 L CA -0.762 54.254 54.840 0.293 0.000 0.806 6 L CB 2.010 44.277 42.059 0.347 0.000 1.175 6 L HN 0.688 9.166 8.230 0.414 0.000 0.431 7 L N 4.951 126.277 121.223 0.171 0.000 2.349 7 L HA 0.749 nan 4.340 nan 0.000 0.278 7 L C -2.552 174.360 176.870 0.070 0.000 0.996 7 L CA -1.050 53.842 54.840 0.088 0.000 0.825 7 L CB 1.933 44.023 42.059 0.052 0.000 1.243 7 L HN 0.210 8.526 8.230 0.143 0.000 0.412 8 Y N 5.491 125.675 120.300 -0.192 0.000 2.895 8 Y HA 0.105 nan 4.550 nan 0.000 0.339 8 Y C -2.332 173.368 175.900 -0.334 0.000 1.363 8 Y CA -0.393 57.508 58.100 -0.332 0.000 1.085 8 Y CB 4.315 42.690 38.460 -0.141 0.000 1.500 8 Y HN 0.335 8.612 8.280 -0.005 0.000 0.442 9 F N -0.497 118.935 119.950 -0.864 0.000 2.403 9 F HA 0.057 nan 4.527 nan 0.000 0.320 9 F C 0.163 175.803 175.800 -0.267 0.000 1.176 9 F CA -0.224 57.412 58.000 -0.606 0.000 1.206 9 F CB 0.543 39.056 39.000 -0.812 0.000 1.235 9 F HN 0.060 6.972 8.300 -2.312 0.000 0.565 10 N N 2.196 120.950 118.700 0.091 0.000 2.819 10 N HA 0.043 nan 4.740 nan 0.000 0.284 10 N C -1.555 174.004 175.510 0.081 0.000 1.196 10 N CA -0.240 52.869 53.050 0.099 0.000 1.114 10 N CB -0.829 37.706 38.487 0.080 0.000 1.437 10 N HN -0.046 8.407 8.380 0.122 0.000 0.518 11 M N -1.192 118.491 119.600 0.140 0.000 2.895 11 M HA 0.394 nan 4.480 nan 0.000 0.271 11 M C -1.114 175.340 176.300 0.256 0.000 1.174 11 M CA -0.078 55.303 55.300 0.134 0.000 0.816 11 M CB 2.990 35.619 32.600 0.048 0.000 1.647 11 M HN -0.057 8.328 8.290 0.217 0.035 0.506 12 R N -0.206 120.396 120.500 0.171 0.000 2.064 12 R HA -0.194 nan 4.340 nan 0.000 0.228 12 R C 1.549 177.946 176.300 0.162 0.000 1.144 12 R CA 3.027 59.224 56.100 0.161 0.000 0.932 12 R CB -0.125 30.215 30.300 0.066 0.000 0.833 12 R HN 0.561 8.802 8.270 0.097 0.087 0.429 13 G N -3.395 105.463 108.800 0.095 0.000 2.661 13 G HA2 -0.385 nan 3.960 nan 0.000 0.327 13 G HA3 -0.385 nan 3.960 nan 0.000 0.327 13 G C 1.209 176.053 174.900 -0.093 0.000 1.320 13 G CA 1.107 46.247 45.100 0.067 0.000 0.997 13 G HN 0.060 8.246 8.290 0.023 0.118 0.543 14 R N 2.314 122.687 120.500 -0.212 0.000 2.193 14 R HA -0.107 nan 4.340 nan 0.000 0.213 14 R C 1.013 177.040 176.300 -0.456 0.000 1.055 14 R CA 1.862 57.773 56.100 -0.315 0.000 0.995 14 R CB 0.261 30.403 30.300 -0.263 0.000 0.893 14 R HN 0.107 8.377 8.270 0.000 0.000 0.459 15 A N -1.738 120.614 122.820 -0.779 0.000 2.132 15 A HA 0.152 nan 4.320 nan 0.000 0.213 15 A C 1.323 178.787 177.584 -0.199 0.000 1.154 15 A CA 1.480 53.211 52.037 -0.510 0.000 0.753 15 A CB -0.190 18.461 19.000 -0.582 0.000 0.826 15 A HN -0.439 7.001 8.150 -1.121 0.038 0.469 16 E N -0.486 119.651 120.200 -0.104 0.000 2.160 16 E HA -0.310 nan 4.350 nan 0.000 0.195 16 E C 1.594 178.147 176.600 -0.079 0.000 0.991 16 E CA 3.011 59.411 56.400 -0.000 0.000 0.810 16 E CB -0.311 29.392 29.700 0.004 0.000 0.742 16 E HN -0.419 7.822 8.360 -0.138 0.036 0.466 17 I N -1.362 119.166 120.570 -0.071 0.000 2.315 17 I HA -0.321 nan 4.170 nan 0.000 0.248 17 I C 1.124 177.198 176.117 -0.073 0.000 1.117 17 I CA 1.892 63.197 61.300 0.008 0.000 1.404 17 I CB -0.115 37.994 38.000 0.181 0.000 1.071 17 I HN -0.413 7.752 8.210 -0.048 0.016 0.419 18 I N -0.496 119.945 120.570 -0.214 0.000 2.252 18 I HA -0.631 nan 4.170 nan 0.000 0.245 18 I C 1.840 177.656 176.117 -0.502 0.000 1.102 18 I CA 4.076 65.107 61.300 -0.449 0.000 1.385 18 I CB -0.554 37.166 38.000 -0.466 0.000 1.064 18 I HN -0.674 7.411 8.210 -0.190 0.010 0.414 19 R N -0.903 119.427 120.500 -0.283 0.000 2.120 19 R HA -0.366 nan 4.340 nan 0.000 0.234 19 R C 2.883 178.981 176.300 -0.337 0.000 1.123 19 R CA 3.603 59.510 56.100 -0.321 0.000 0.975 19 R CB -0.336 29.849 30.300 -0.192 0.000 0.866 19 R HN -0.516 7.572 8.270 -0.184 0.071 0.446 20 Y N -0.043 120.054 120.300 -0.338 0.000 2.163 20 Y HA -0.253 nan 4.550 nan 0.000 0.288 20 Y C 2.264 178.047 175.900 -0.195 0.000 1.136 20 Y CA 2.603 60.513 58.100 -0.317 0.000 1.147 20 Y CB -0.371 37.920 38.460 -0.282 0.000 0.987 20 Y HN -0.289 7.955 8.280 0.111 0.103 0.509 21 I N -0.608 120.008 120.570 0.075 0.000 2.163 21 I HA -0.645 nan 4.170 nan 0.000 0.243 21 I C 1.857 177.982 176.117 0.013 0.000 1.085 21 I CA 4.502 65.847 61.300 0.075 0.000 1.347 21 I CB -0.224 37.660 38.000 -0.194 0.000 1.044 21 I HN -0.377 7.855 8.210 0.036 0.000 0.408 22 F N -1.336 118.496 119.950 -0.197 0.000 2.095 22 F HA -0.431 nan 4.527 nan 0.000 0.298 22 F C 1.930 177.678 175.800 -0.086 0.000 1.104 22 F CA 2.933 60.800 58.000 -0.221 0.000 1.232 22 F CB -1.462 37.242 39.000 -0.493 0.000 0.987 22 F HN -0.105 7.973 8.300 -0.371 0.000 0.475 23 A N -0.977 121.877 122.820 0.057 0.000 1.883 23 A HA -0.332 nan 4.320 nan 0.000 0.217 23 A C 2.529 180.157 177.584 0.073 0.000 1.186 23 A CA 2.986 55.027 52.037 0.007 0.000 0.624 23 A CB -1.018 17.893 19.000 -0.149 0.000 0.822 23 A HN -0.337 7.776 8.150 -0.061 0.000 0.444 24 Y N 0.344 120.636 120.300 -0.013 0.000 2.145 24 Y HA -0.330 nan 4.550 nan 0.000 0.286 24 Y C 1.327 177.275 175.900 0.081 0.000 1.145 24 Y CA 3.160 61.297 58.100 0.061 0.000 1.148 24 Y CB 0.479 39.065 38.460 0.211 0.000 0.981 24 Y HN -0.132 8.258 8.280 0.184 0.000 0.507 25 L N -4.339 116.991 121.223 0.177 0.000 2.599 25 L HA -0.078 nan 4.340 nan 0.000 0.230 25 L C -0.532 176.367 176.870 0.047 0.000 1.141 25 L CA 0.032 54.924 54.840 0.087 0.000 0.877 25 L CB 0.104 42.246 42.059 0.138 0.000 1.009 25 L HN -0.417 7.973 8.230 0.266 0.000 0.447 26 D N -1.709 118.718 120.400 0.045 0.000 2.772 26 D HA -0.336 nan 4.640 nan 0.000 0.233 26 D C -0.741 175.599 176.300 0.066 0.000 1.143 26 D CA 1.415 55.438 54.000 0.038 0.000 0.700 26 D CB -0.796 40.001 40.800 -0.005 0.000 1.076 26 D HN -0.395 7.796 8.370 0.054 0.212 0.430 27 I N -1.796 118.844 120.570 0.117 0.000 2.331 27 I HA -0.028 nan 4.170 nan 0.000 0.292 27 I C -0.566 175.566 176.117 0.026 0.000 0.998 27 I CA -0.481 60.884 61.300 0.108 0.000 1.267 27 I CB 0.993 39.122 38.000 0.216 0.000 1.386 27 I HN -0.182 8.115 8.210 0.161 0.010 0.476 28 K N 7.721 128.131 120.400 0.017 0.000 2.295 28 K HA 0.001 nan 4.320 nan 0.000 0.270 28 K C -1.583 174.992 176.600 -0.042 0.000 1.011 28 K CA 0.307 56.574 56.287 -0.033 0.000 0.953 28 K CB 0.780 33.255 32.500 -0.041 0.000 0.956 28 K HN 0.364 8.636 8.250 0.037 0.000 0.477 29 Y N -4.193 115.934 120.300 -0.289 0.000 2.677 29 Y HA 0.267 nan 4.550 nan 0.000 0.334 29 Y C -2.394 173.427 175.900 -0.131 0.000 1.196 29 Y CA -2.683 55.248 58.100 -0.283 0.000 1.059 29 Y CB 2.066 40.086 38.460 -0.734 0.000 1.315 29 Y HN -0.379 7.665 8.280 -0.392 0.000 0.455 30 E N 1.670 121.840 120.200 -0.051 0.000 2.167 30 E HA 0.040 nan 4.350 nan 0.000 0.284 30 E C -1.565 175.064 176.600 0.048 0.000 1.016 30 E CA -1.027 55.319 56.400 -0.089 0.000 0.817 30 E CB 2.301 32.001 29.700 -0.000 0.000 1.080 30 E HN 0.241 8.679 8.360 0.130 0.000 0.397 31 D N 8.077 128.430 120.400 -0.079 0.000 2.522 31 D HA 0.087 nan 4.640 nan 0.000 0.218 31 D C -1.332 175.114 176.300 0.244 0.000 1.149 31 D CA -1.255 52.859 54.000 0.190 0.000 0.981 31 D CB -0.504 40.383 40.800 0.146 0.000 1.041 31 D HN 0.463 8.703 8.370 -0.217 0.000 0.518 32 H N 5.087 124.247 119.070 0.150 0.000 3.015 32 H HA 0.008 nan 4.556 nan 0.000 0.268 32 H C -1.275 174.129 175.328 0.126 0.000 1.113 32 H CA -0.651 55.467 56.048 0.117 0.000 1.479 32 H CB 0.750 30.577 29.762 0.107 0.000 1.493 32 H HN -0.225 8.250 8.280 0.374 0.030 0.486 33 R N 5.563 126.220 120.500 0.262 0.000 2.460 33 R HA 0.573 nan 4.340 nan 0.000 0.303 33 R C -0.719 175.613 176.300 0.053 0.000 0.968 33 R CA -1.331 54.843 56.100 0.124 0.000 0.889 33 R CB 1.891 32.286 30.300 0.159 0.000 1.123 33 R HN 0.045 8.518 8.270 0.339 0.000 0.455 34 I N -1.116 119.438 120.570 -0.027 0.000 2.797 34 I HA 0.468 nan 4.170 nan 0.000 0.307 34 I C -1.230 174.969 176.117 0.137 0.000 1.033 34 I CA -2.307 59.005 61.300 0.020 0.000 1.071 34 I CB 3.133 41.105 38.000 -0.046 0.000 1.255 34 I HN 0.742 8.907 8.210 -0.074 0.000 0.445 35 E N 1.401 121.689 120.200 0.147 0.000 2.283 35 E HA 0.184 nan 4.350 nan 0.000 0.267 35 E C 1.539 178.260 176.600 0.201 0.000 1.045 35 E CA -1.807 54.676 56.400 0.138 0.000 0.884 35 E CB 0.761 30.516 29.700 0.091 0.000 1.106 35 E HN -0.145 8.586 8.360 0.128 -0.294 0.408 36 Q N 2.649 122.507 119.800 0.095 0.000 2.152 36 Q HA -0.304 nan 4.340 nan 0.000 0.206 36 Q C 1.804 177.917 176.000 0.188 0.000 0.985 36 Q CA 3.250 59.101 55.803 0.081 0.000 0.863 36 Q CB -0.618 28.060 28.738 -0.100 0.000 0.904 36 Q HN 0.660 8.936 8.270 0.011 0.000 0.422 37 A N -0.577 122.318 122.820 0.125 0.000 2.019 37 A HA -0.215 nan 4.320 nan 0.000 0.219 37 A C 0.818 178.487 177.584 0.141 0.000 1.164 37 A CA 2.638 54.742 52.037 0.113 0.000 0.644 37 A CB -0.835 18.209 19.000 0.074 0.000 0.805 37 A HN 0.287 8.475 8.150 0.089 0.016 0.449 38 D N -3.228 117.282 120.400 0.184 0.000 2.271 38 D HA -0.051 nan 4.640 nan 0.000 0.206 38 D C 1.812 178.259 176.300 0.244 0.000 0.967 38 D CA 2.269 56.374 54.000 0.176 0.000 0.867 38 D CB 0.029 40.926 40.800 0.161 0.000 0.960 38 D HN -0.276 8.056 8.370 0.200 0.157 0.509 39 W N 1.769 123.132 121.300 0.105 0.000 2.290 39 W HA -0.292 nan 4.660 nan 0.000 0.318 39 W C -1.838 174.722 176.519 0.070 0.000 1.248 39 W CA 3.661 61.076 57.345 0.116 0.000 1.263 39 W CB -1.827 27.797 29.460 0.273 0.000 1.147 39 W HN -0.682 7.690 8.180 0.494 0.104 0.494 40 P HA -0.246 nan 4.420 nan 0.000 0.217 40 P C 0.180 177.351 177.300 -0.215 0.000 1.148 40 P CA 2.799 65.778 63.100 -0.202 0.000 0.828 40 P CB -0.545 31.125 31.700 -0.050 0.000 0.783 41 K N -4.395 115.935 120.400 -0.116 0.000 2.167 41 K HA -0.120 nan 4.320 nan 0.000 0.203 41 K C 1.269 177.789 176.600 -0.134 0.000 1.052 41 K CA 1.134 57.365 56.287 -0.092 0.000 0.956 41 K CB -0.159 32.329 32.500 -0.021 0.000 0.735 41 K HN -0.194 8.003 8.250 -0.043 0.027 0.451 42 I N -0.459 120.010 120.570 -0.167 0.000 2.339 42 I HA -0.212 nan 4.170 nan 0.000 0.245 42 I C 1.527 177.405 176.117 -0.398 0.000 1.096 42 I CA 1.865 63.067 61.300 -0.164 0.000 1.408 42 I CB 0.326 38.360 38.000 0.057 0.000 1.092 42 I HN -0.749 7.285 8.210 -0.137 0.094 0.423 43 K N 0.915 120.717 120.400 -0.997 0.000 2.090 43 K HA -0.290 nan 4.320 nan 0.000 0.218 43 K C -0.680 175.664 176.600 -0.428 0.000 1.055 43 K CA 5.421 61.035 56.287 -1.121 0.000 0.941 43 K CB -1.728 29.927 32.500 -1.409 0.000 0.722 43 K HN 0.347 7.872 8.250 -1.209 0.000 0.458 44 P HA -0.057 nan 4.420 nan 0.000 0.234 44 P C 0.349 177.573 177.300 -0.126 0.000 1.167 44 P CA 1.681 64.674 63.100 -0.179 0.000 0.763 44 P CB -0.467 31.142 31.700 -0.152 0.000 0.835 45 T N -4.494 109.991 114.554 -0.115 0.000 3.057 45 T HA 0.025 nan 4.350 nan 0.000 0.254 45 T C 0.541 175.217 174.700 -0.040 0.000 1.094 45 T CA 0.518 62.580 62.100 -0.064 0.000 1.088 45 T CB 0.546 69.391 68.868 -0.037 0.000 0.934 45 T HN -0.084 7.896 8.240 -0.152 0.169 0.497 46 L N 2.514 123.719 121.223 -0.031 0.000 2.371 46 L HA 0.528 nan 4.340 nan 0.000 0.272 46 L C 0.930 177.773 176.870 -0.044 0.000 1.124 46 L CA -2.188 52.660 54.840 0.013 0.000 0.816 46 L CB -0.616 41.508 42.059 0.109 0.000 1.129 46 L HN -0.795 7.360 8.230 -0.063 0.038 0.448 47 P HA -0.260 nan 4.420 nan 0.000 0.212 47 P C -0.336 176.743 177.300 -0.367 0.000 1.174 47 P CA 2.432 65.404 63.100 -0.214 0.000 0.934 47 P CB -0.011 31.608 31.700 -0.134 0.000 0.791 48 F N -2.747 117.080 119.950 -0.205 0.000 2.730 48 F HA 0.221 nan 4.527 nan 0.000 0.295 48 F C -0.151 175.642 175.800 -0.012 0.000 1.143 48 F CA -0.921 57.007 58.000 -0.122 0.000 1.367 48 F CB -0.469 38.428 39.000 -0.172 0.000 0.970 48 F HN -0.506 7.834 8.300 0.066 0.000 0.514 49 G N -0.451 108.411 108.800 0.102 0.000 2.258 49 G HA2 -0.467 nan 3.960 nan 0.000 0.274 49 G HA3 -0.467 nan 3.960 nan 0.000 0.274 49 G C -1.200 173.901 174.900 0.335 0.000 1.021 49 G CA 0.997 46.177 45.100 0.134 0.000 0.798 49 G HN -0.313 7.773 8.290 0.017 0.214 0.507 50 K N -2.646 117.964 120.400 0.351 0.000 2.480 50 K HA 0.386 nan 4.320 nan 0.000 0.258 50 K C -1.636 175.116 176.600 0.253 0.000 0.990 50 K CA -1.519 54.990 56.287 0.371 0.000 0.857 50 K CB 3.448 36.107 32.500 0.265 0.000 1.384 50 K HN -0.465 7.915 8.250 0.269 0.030 0.446 51 I N -3.775 116.845 120.570 0.083 0.000 3.108 51 I HA 0.469 nan 4.170 nan 0.000 0.312 51 I C -1.678 174.486 176.117 0.079 0.000 1.095 51 I CA -4.104 57.209 61.300 0.022 0.000 1.000 51 I CB 0.449 38.313 38.000 -0.226 0.000 1.229 51 I HN 0.002 8.231 8.210 0.032 0.000 0.454 52 P HA 0.241 nan 4.420 nan 0.000 0.274 52 P C -1.703 175.617 177.300 0.032 0.000 1.246 52 P CA -0.473 62.618 63.100 -0.014 0.000 0.795 52 P CB 0.996 32.563 31.700 -0.221 0.000 1.006 53 V N -7.361 112.590 119.914 0.061 0.000 3.007 53 V HA 0.726 nan 4.120 nan 0.000 0.311 53 V C -2.134 174.018 176.094 0.095 0.000 1.120 53 V CA -2.255 60.103 62.300 0.096 0.000 0.980 53 V CB 3.391 35.293 31.823 0.132 0.000 1.033 53 V HN -0.318 7.909 8.190 0.062 0.000 0.429 54 L N 1.342 122.624 121.223 0.098 0.000 2.349 54 L HA 0.667 nan 4.340 nan 0.000 0.278 54 L C -1.958 175.010 176.870 0.162 0.000 0.996 54 L CA -1.038 53.888 54.840 0.142 0.000 0.825 54 L CB 3.032 45.162 42.059 0.118 0.000 1.243 54 L HN 0.332 8.505 8.230 0.086 0.109 0.412 55 E N 7.743 128.057 120.200 0.189 0.000 2.105 55 E HA 0.413 nan 4.350 nan 0.000 0.285 55 E C -1.792 174.920 176.600 0.187 0.000 1.055 55 E CA -0.748 55.746 56.400 0.157 0.000 0.843 55 E CB 1.255 31.038 29.700 0.138 0.000 1.067 55 E HN 0.714 9.093 8.360 0.209 0.107 0.398 56 V N 6.771 126.776 119.914 0.151 0.000 2.376 56 V HA 0.231 nan 4.120 nan 0.000 0.287 56 V C -0.307 175.813 176.094 0.044 0.000 1.015 56 V CA -1.780 60.595 62.300 0.126 0.000 0.834 56 V CB 0.370 32.320 31.823 0.212 0.000 1.001 56 V HN 0.882 9.037 8.190 0.119 0.107 0.428 57 E N 8.145 128.340 120.200 -0.009 0.000 2.403 57 E HA -0.446 nan 4.350 nan 0.000 0.241 57 E C 0.206 176.813 176.600 0.011 0.000 1.201 57 E CA 0.435 56.828 56.400 -0.012 0.000 0.721 57 E CB -1.268 28.423 29.700 -0.015 0.000 1.245 57 E HN 0.757 9.090 8.360 -0.046 0.000 0.392 58 G N -4.356 104.460 108.800 0.026 0.000 2.182 58 G HA2 -0.420 nan 3.960 nan 0.000 0.248 58 G HA3 -0.420 nan 3.960 nan 0.000 0.248 58 G C -1.327 173.594 174.900 0.035 0.000 1.042 58 G CA 0.225 45.343 45.100 0.031 0.000 0.775 58 G HN -0.223 8.378 8.290 0.032 -0.292 0.501 59 L N -1.267 119.983 121.223 0.044 0.000 2.410 59 L HA 0.384 nan 4.340 nan 0.000 0.270 59 L C -1.860 175.044 176.870 0.058 0.000 0.983 59 L CA -1.303 53.562 54.840 0.042 0.000 0.822 59 L CB 2.812 44.888 42.059 0.029 0.000 1.285 59 L HN -0.408 7.740 8.230 0.053 0.113 0.409 60 T N 7.888 122.481 114.554 0.065 0.000 2.738 60 T HA 0.457 nan 4.350 nan 0.000 0.298 60 T C -0.737 174.026 174.700 0.105 0.000 0.962 60 T CA -0.023 62.130 62.100 0.088 0.000 0.972 60 T CB -0.140 68.783 68.868 0.091 0.000 0.928 60 T HN 0.084 8.359 8.240 0.058 0.000 0.474 61 L N 6.840 128.109 121.223 0.076 0.000 2.399 61 L HA 0.534 nan 4.340 nan 0.000 0.265 61 L C -0.869 176.075 176.870 0.123 0.000 1.089 61 L CA -0.951 53.912 54.840 0.037 0.000 0.802 61 L CB 2.032 44.021 42.059 -0.116 0.000 1.180 61 L HN 0.802 8.969 8.230 0.073 0.107 0.454 62 H N -2.036 117.019 119.070 -0.026 0.000 2.941 62 H HA 0.537 nan 4.556 nan 0.000 0.344 62 H C -1.346 173.945 175.328 -0.061 0.000 1.235 62 H CA -1.493 54.548 56.048 -0.011 0.000 1.149 62 H CB 2.066 31.863 29.762 0.058 0.000 1.885 62 H HN -0.132 8.054 8.280 -0.156 0.000 0.558 63 Q N -1.824 117.941 119.800 -0.060 0.000 2.476 63 Q HA -0.270 nan 4.340 nan 0.000 0.256 63 Q C 0.363 176.278 176.000 -0.141 0.000 1.269 63 Q CA 0.239 55.966 55.803 -0.127 0.000 0.627 63 Q CB -0.672 27.909 28.738 -0.262 0.000 0.751 63 Q HN 0.678 9.011 8.270 0.106 0.000 0.317 64 S N 0.689 116.322 115.700 -0.112 0.000 2.374 64 S HA -0.337 nan 4.470 nan 0.000 0.227 64 S C 1.077 175.586 174.600 -0.151 0.000 1.037 64 S CA 3.606 61.719 58.200 -0.145 0.000 1.024 64 S CB -0.167 62.948 63.200 -0.142 0.000 0.861 64 S HN 0.540 8.802 8.310 -0.080 0.000 0.456 65 L N 1.074 122.236 121.223 -0.101 0.000 2.240 65 L HA 0.071 nan 4.340 nan 0.000 0.211 65 L C 1.653 178.454 176.870 -0.116 0.000 1.106 65 L CA 1.709 56.514 54.840 -0.058 0.000 0.793 65 L CB -0.592 41.477 42.059 0.017 0.000 0.927 65 L HN -0.355 7.827 8.230 -0.081 0.000 0.446 66 A N 0.632 123.365 122.820 -0.144 0.000 1.897 66 A HA -0.246 nan 4.320 nan 0.000 0.215 66 A C 2.104 179.578 177.584 -0.182 0.000 1.181 66 A CA 2.954 54.893 52.037 -0.163 0.000 0.620 66 A CB -0.875 17.995 19.000 -0.216 0.000 0.821 66 A HN -0.500 7.450 8.150 -0.147 0.113 0.443 67 I N -1.892 118.554 120.570 -0.208 0.000 2.315 67 I HA -0.521 nan 4.170 nan 0.000 0.248 67 I C 1.709 177.665 176.117 -0.268 0.000 1.117 67 I CA 3.720 64.907 61.300 -0.189 0.000 1.404 67 I CB -0.197 37.683 38.000 -0.200 0.000 1.071 67 I HN 0.077 8.162 8.210 -0.208 0.000 0.419 68 A N -0.673 121.895 122.820 -0.421 0.000 1.902 68 A HA -0.304 nan 4.320 nan 0.000 0.217 68 A C 1.687 178.709 177.584 -0.937 0.000 1.181 68 A CA 3.247 54.855 52.037 -0.715 0.000 0.623 68 A CB -0.924 17.583 19.000 -0.822 0.000 0.818 68 A HN 0.148 8.086 8.150 -0.352 0.000 0.443 69 R N -1.780 118.271 120.500 -0.749 0.000 2.115 69 R HA -0.315 nan 4.340 nan 0.000 0.230 69 R C 1.991 178.113 176.300 -0.297 0.000 1.111 69 R CA 2.864 58.640 56.100 -0.540 0.000 0.976 69 R CB 0.057 30.237 30.300 -0.200 0.000 0.870 69 R HN -0.426 7.511 8.270 -0.556 0.000 0.445 70 Y N -0.444 119.658 120.300 -0.331 0.000 2.220 70 Y HA -0.287 nan 4.550 nan 0.000 0.291 70 Y C 2.213 177.972 175.900 -0.235 0.000 1.129 70 Y CA 2.938 60.903 58.100 -0.225 0.000 1.161 70 Y CB 0.046 38.399 38.460 -0.178 0.000 0.997 70 Y HN -0.630 7.472 8.280 -0.109 0.113 0.522 71 L N -3.397 117.582 121.223 -0.408 0.000 2.217 71 L HA -0.314 nan 4.340 nan 0.000 0.211 71 L C 1.363 177.985 176.870 -0.414 0.000 1.107 71 L CA 2.279 56.824 54.840 -0.490 0.000 0.783 71 L CB -0.067 41.678 42.059 -0.523 0.000 0.919 71 L HN -0.253 7.804 8.230 -0.289 0.000 0.442 72 T N -7.320 106.968 114.554 -0.442 0.000 3.107 72 T HA -0.016 nan 4.350 nan 0.000 0.249 72 T C 0.158 174.719 174.700 -0.233 0.000 1.096 72 T CA -0.957 60.929 62.100 -0.357 0.000 1.012 72 T CB -0.212 68.333 68.868 -0.538 0.000 0.977 72 T HN -0.628 7.181 8.240 -0.515 0.122 0.527 73 K N 2.553 122.812 120.400 -0.234 0.000 2.436 73 K HA -0.185 nan 4.320 nan 0.000 0.275 73 K C -0.163 176.366 176.600 -0.117 0.000 0.999 73 K CA 1.624 57.822 56.287 -0.148 0.000 0.980 73 K CB 0.184 32.599 32.500 -0.142 0.000 0.919 73 K HN -0.801 7.116 8.250 -0.300 0.153 0.484 74 N N -2.500 116.159 118.700 -0.070 0.000 2.740 74 N HA -0.360 nan 4.740 nan 0.000 0.248 74 N C -1.034 174.448 175.510 -0.046 0.000 1.062 74 N CA 1.214 54.233 53.050 -0.051 0.000 0.704 74 N CB -1.149 37.306 38.487 -0.053 0.000 0.968 74 N HN 0.347 8.695 8.380 -0.055 0.000 0.547 75 T N -1.317 113.213 114.554 -0.041 0.000 2.900 75 T HA 0.186 nan 4.350 nan 0.000 0.303 75 T C -0.124 174.576 174.700 -0.000 0.000 1.142 75 T CA -0.876 61.212 62.100 -0.021 0.000 1.007 75 T CB 2.579 71.424 68.868 -0.040 0.000 1.156 75 T HN -0.578 7.633 8.240 -0.040 0.005 0.490 76 D N 3.327 123.737 120.400 0.018 0.000 2.219 76 D HA -0.030 nan 4.640 nan 0.000 0.205 76 D C 2.337 178.709 176.300 0.120 0.000 0.970 76 D CA 2.019 56.040 54.000 0.036 0.000 0.851 76 D CB -0.110 40.686 40.800 -0.006 0.000 0.943 76 D HN 0.279 8.665 8.370 0.026 0.000 0.488 77 L N -1.512 119.733 121.223 0.037 0.000 2.189 77 L HA -0.326 nan 4.340 nan 0.000 0.214 77 L C 1.064 178.006 176.870 0.120 0.000 1.097 77 L CA 2.173 56.990 54.840 -0.039 0.000 0.764 77 L CB -0.472 41.494 42.059 -0.155 0.000 0.900 77 L HN -0.097 8.125 8.230 0.030 0.026 0.436 78 A N -4.742 118.148 122.820 0.116 0.000 2.123 78 A HA 0.009 nan 4.320 nan 0.000 0.214 78 A C -0.061 177.629 177.584 0.177 0.000 1.152 78 A CA 0.269 52.419 52.037 0.189 0.000 0.728 78 A CB 0.613 19.649 19.000 0.060 0.000 0.814 78 A HN -0.735 7.409 8.150 0.052 0.037 0.464 79 G N -2.373 106.544 108.800 0.195 0.000 2.885 79 G HA2 -0.216 nan 3.960 nan 0.000 0.685 79 G HA3 -0.216 nan 3.960 nan 0.000 0.685 79 G C -0.703 174.312 174.900 0.191 0.000 1.216 79 G CA -0.677 44.571 45.100 0.247 0.000 0.790 79 G HN -0.638 7.603 8.290 0.209 0.175 0.631 80 K N 0.971 121.493 120.400 0.203 0.000 2.062 80 K HA -0.134 nan 4.320 nan 0.000 0.205 80 K C 0.820 177.439 176.600 0.032 0.000 1.051 80 K CA 1.767 58.067 56.287 0.022 0.000 0.941 80 K CB 0.467 32.887 32.500 -0.133 0.000 0.719 80 K HN 0.298 8.882 8.250 0.438 -0.071 0.440 81 T N -2.653 111.939 114.554 0.065 0.000 2.937 81 T HA 0.351 nan 4.350 nan 0.000 0.283 81 T C 0.208 174.935 174.700 0.046 0.000 1.012 81 T CA -2.285 59.841 62.100 0.043 0.000 0.997 81 T CB 2.433 71.327 68.868 0.042 0.000 1.136 81 T HN -0.546 7.996 8.240 0.110 -0.236 0.551 82 E N -0.323 119.896 120.200 0.031 0.000 2.150 82 E HA -0.166 nan 4.350 nan 0.000 0.193 82 E C 2.063 178.681 176.600 0.029 0.000 0.985 82 E CA 2.937 59.354 56.400 0.027 0.000 0.814 82 E CB -0.444 29.267 29.700 0.018 0.000 0.752 82 E HN 0.375 8.750 8.360 0.025 0.000 0.466 83 L N -1.858 119.383 121.223 0.031 0.000 2.056 83 L HA -0.214 nan 4.340 nan 0.000 0.207 83 L C 2.285 179.178 176.870 0.038 0.000 1.078 83 L CA 2.789 57.647 54.840 0.030 0.000 0.749 83 L CB -0.777 41.300 42.059 0.031 0.000 0.901 83 L HN -0.074 8.162 8.230 0.032 0.013 0.433 84 E N -1.458 118.776 120.200 0.058 0.000 2.152 84 E HA -0.375 nan 4.350 nan 0.000 0.192 84 E C 2.545 179.176 176.600 0.052 0.000 0.983 84 E CA 3.020 59.462 56.400 0.070 0.000 0.818 84 E CB -0.309 29.467 29.700 0.127 0.000 0.758 84 E HN -0.568 7.830 8.360 0.063 0.000 0.467 85 Q N -0.290 119.545 119.800 0.057 0.000 2.124 85 Q HA -0.271 nan 4.340 nan 0.000 0.202 85 Q C 2.326 178.341 176.000 0.025 0.000 0.977 85 Q CA 3.086 58.923 55.803 0.057 0.000 0.850 85 Q CB -0.116 28.657 28.738 0.060 0.000 0.901 85 Q HN -0.134 8.092 8.270 0.060 0.080 0.429 86 C N 0.486 119.793 119.300 0.011 0.000 2.446 86 C HA -0.330 nan 4.460 nan 0.000 0.277 86 C C 1.929 176.891 174.990 -0.047 0.000 1.275 86 C CA 3.326 62.336 59.018 -0.012 0.000 1.727 86 C CB -1.373 26.362 27.740 -0.007 0.000 2.010 86 C HN -0.278 7.877 8.230 0.020 0.088 0.486 87 Q N -0.558 119.221 119.800 -0.035 0.000 2.167 87 Q HA -0.349 nan 4.340 nan 0.000 0.202 87 Q C 2.581 178.495 176.000 -0.144 0.000 0.970 87 Q CA 3.250 59.016 55.803 -0.062 0.000 0.855 87 Q CB -0.218 28.538 28.738 0.030 0.000 0.911 87 Q HN -0.390 7.802 8.270 -0.005 0.076 0.438 88 V N 1.101 120.937 119.914 -0.130 0.000 2.358 88 V HA -0.441 nan 4.120 nan 0.000 0.246 88 V C 1.907 177.785 176.094 -0.361 0.000 1.047 88 V CA 4.483 66.635 62.300 -0.246 0.000 1.035 88 V CB -0.773 30.945 31.823 -0.176 0.000 0.658 88 V HN 0.115 8.182 8.190 -0.066 0.084 0.452 89 D N -0.617 119.656 120.400 -0.211 0.000 2.097 89 D HA -0.284 nan 4.640 nan 0.000 0.195 89 D C 2.128 178.286 176.300 -0.237 0.000 0.989 89 D CA 3.444 57.329 54.000 -0.191 0.000 0.827 89 D CB -0.562 40.208 40.800 -0.050 0.000 0.966 89 D HN -0.187 8.117 8.370 -0.111 0.000 0.456 90 A N -0.546 122.148 122.820 -0.210 0.000 1.940 90 A HA -0.255 nan 4.320 nan 0.000 0.219 90 A C 2.409 179.808 177.584 -0.310 0.000 1.176 90 A CA 3.181 55.085 52.037 -0.222 0.000 0.631 90 A CB -0.534 18.344 19.000 -0.203 0.000 0.814 90 A HN 0.129 8.174 8.150 -0.175 0.000 0.446 91 V N -0.971 118.690 119.914 -0.423 0.000 2.358 91 V HA -0.399 nan 4.120 nan 0.000 0.246 91 V C 1.914 177.782 176.094 -0.377 0.000 1.047 91 V CA 4.521 66.501 62.300 -0.533 0.000 1.035 91 V CB -0.671 30.704 31.823 -0.746 0.000 0.658 91 V HN -0.427 7.516 8.190 -0.411 0.000 0.452 92 V N 0.231 119.898 119.914 -0.411 0.000 2.343 92 V HA -0.541 nan 4.120 nan 0.000 0.247 92 V C 1.766 177.767 176.094 -0.155 0.000 1.051 92 V CA 4.572 66.656 62.300 -0.361 0.000 1.036 92 V CB -1.029 30.279 31.823 -0.858 0.000 0.654 92 V HN -0.339 7.549 8.190 -0.503 0.000 0.451 93 D N -1.806 118.488 120.400 -0.177 0.000 2.144 93 D HA -0.190 nan 4.640 nan 0.000 0.200 93 D C 2.741 179.018 176.300 -0.040 0.000 0.978 93 D CA 3.650 57.601 54.000 -0.082 0.000 0.833 93 D CB -0.483 40.262 40.800 -0.092 0.000 0.961 93 D HN 0.142 8.367 8.370 -0.242 0.000 0.470 94 T N 3.176 117.673 114.554 -0.095 0.000 2.746 94 T HA -0.203 nan 4.350 nan 0.000 0.267 94 T C 2.272 176.984 174.700 0.020 0.000 1.039 94 T CA 4.842 66.898 62.100 -0.073 0.000 1.142 94 T CB -0.257 68.502 68.868 -0.181 0.000 0.866 94 T HN -0.150 7.913 8.240 -0.165 0.077 0.444 95 L N 0.043 121.291 121.223 0.042 0.000 2.093 95 L HA -0.376 nan 4.340 nan 0.000 0.208 95 L C 1.609 178.620 176.870 0.235 0.000 1.085 95 L CA 3.159 58.090 54.840 0.153 0.000 0.755 95 L CB -0.279 41.883 42.059 0.172 0.000 0.904 95 L HN -0.157 8.062 8.230 -0.018 0.000 0.435 96 D N -0.808 119.744 120.400 0.254 0.000 2.183 96 D HA -0.238 nan 4.640 nan 0.000 0.203 96 D C 1.911 178.326 176.300 0.191 0.000 0.969 96 D CA 3.582 57.737 54.000 0.259 0.000 0.842 96 D CB -0.088 40.857 40.800 0.242 0.000 0.957 96 D HN -0.018 8.485 8.370 0.221 0.000 0.484 97 D N -0.390 120.101 120.400 0.152 0.000 2.104 97 D HA -0.290 nan 4.640 nan 0.000 0.194 97 D C 2.211 178.610 176.300 0.165 0.000 0.994 97 D CA 3.284 57.358 54.000 0.123 0.000 0.830 97 D CB -0.111 40.742 40.800 0.088 0.000 0.959 97 D HN -0.328 8.119 8.370 0.128 0.000 0.452 98 F N 0.493 120.490 119.950 0.078 0.000 2.075 98 F HA -0.312 nan 4.527 nan 0.000 0.297 98 F C 1.992 177.923 175.800 0.218 0.000 1.113 98 F CA 3.162 61.221 58.000 0.098 0.000 1.218 98 F CB 0.397 39.464 39.000 0.111 0.000 0.984 98 F HN -0.834 7.666 8.300 0.333 0.000 0.472 99 M N -2.316 117.473 119.600 0.314 0.000 2.267 99 M HA -0.417 nan 4.480 nan 0.000 0.263 99 M C 2.196 178.759 176.300 0.439 0.000 1.063 99 M CA 1.688 57.226 55.300 0.396 0.000 1.090 99 M CB -1.764 31.002 32.600 0.277 0.000 1.392 99 M HN -0.241 8.287 8.290 0.398 0.000 0.422 100 S N -0.765 115.080 115.700 0.242 0.000 2.453 100 S HA -0.146 nan 4.470 nan 0.000 0.231 100 S C 1.208 175.850 174.600 0.069 0.000 1.005 100 S CA 2.763 61.087 58.200 0.206 0.000 0.949 100 S CB -0.208 63.074 63.200 0.136 0.000 0.774 100 S HN -0.439 7.860 8.310 0.192 0.127 0.510 101 L N -1.660 119.488 121.223 -0.125 0.000 2.201 101 L HA -0.215 nan 4.340 nan 0.000 0.212 101 L C 0.616 177.200 176.870 -0.476 0.000 1.105 101 L CA 1.213 55.854 54.840 -0.333 0.000 0.775 101 L CB 0.231 41.950 42.059 -0.567 0.000 0.913 101 L HN -0.531 7.461 8.230 -0.140 0.154 0.440 102 F N -0.641 118.981 119.950 -0.545 0.000 2.541 102 F HA 0.067 nan 4.527 nan 0.000 0.378 102 F C -0.786 174.548 175.800 -0.777 0.000 1.068 102 F CA -2.026 55.376 58.000 -0.998 0.000 1.199 102 F CB -0.295 37.593 39.000 -1.853 0.000 1.091 102 F HN -0.677 7.492 8.300 -0.156 0.037 0.555 103 P HA 0.078 nan 4.420 nan 0.000 0.226 103 P C -0.149 177.228 177.300 0.129 0.000 1.783 103 P CA -0.674 62.431 63.100 0.008 0.000 0.980 103 P CB -1.902 29.830 31.700 0.053 0.000 1.967 104 W N 2.829 124.310 121.300 0.301 0.000 2.341 104 W HA -0.461 nan 4.660 nan 0.000 0.283 104 W C 1.261 177.860 176.519 0.133 0.000 1.215 104 W CA 3.168 60.668 57.345 0.259 0.000 1.211 104 W CB -1.091 28.469 29.460 0.167 0.000 1.131 104 W HN 0.105 8.157 8.180 -0.106 0.063 0.552 105 A N -3.461 119.530 122.820 0.285 0.000 2.308 105 A HA 0.058 nan 4.320 nan 0.000 0.217 105 A C -0.625 177.018 177.584 0.099 0.000 1.216 105 A CA -0.474 51.664 52.037 0.169 0.000 0.864 105 A CB -0.487 18.606 19.000 0.156 0.000 0.902 105 A HN -0.464 7.820 8.150 0.282 0.036 0.499 106 E N 1.264 121.513 120.200 0.081 0.000 2.606 106 E HA -0.217 nan 4.350 nan 0.000 0.248 106 E C 0.418 177.020 176.600 0.002 0.000 1.005 106 E CA 0.387 56.805 56.400 0.029 0.000 0.946 106 E CB 0.106 29.808 29.700 0.003 0.000 0.928 106 E HN -0.478 7.771 8.360 0.112 0.179 0.494 107 E N 6.224 126.428 120.200 0.007 0.000 2.047 107 E HA -0.337 nan 4.350 nan 0.000 0.191 107 E C 0.666 177.255 176.600 -0.019 0.000 0.987 107 E CA 2.019 58.418 56.400 -0.002 0.000 0.799 107 E CB -0.089 29.616 29.700 0.008 0.000 0.752 107 E HN 0.316 8.687 8.360 0.017 0.000 0.449 108 N N 1.364 120.052 118.700 -0.020 0.000 2.400 108 N HA -0.126 nan 4.740 nan 0.000 0.278 108 N C 0.385 175.864 175.510 -0.052 0.000 1.247 108 N CA 0.109 53.142 53.050 -0.029 0.000 0.970 108 N CB -0.472 38.002 38.487 -0.022 0.000 1.312 108 N HN -0.659 7.943 8.380 -0.012 -0.228 0.488 109 Q N 4.450 124.214 119.800 -0.060 0.000 2.541 109 Q HA -0.240 nan 4.340 nan 0.000 0.215 109 Q C 1.421 177.367 176.000 -0.091 0.000 0.977 109 Q CA 1.758 57.507 55.803 -0.091 0.000 0.934 109 Q CB -0.621 28.070 28.738 -0.079 0.000 0.988 109 Q HN 0.129 8.371 8.270 -0.046 0.000 0.521 110 D N 1.017 121.379 120.400 -0.064 0.000 2.355 110 D HA -0.095 nan 4.640 nan 0.000 0.233 110 D C 1.518 177.786 176.300 -0.054 0.000 0.997 110 D CA 2.626 56.595 54.000 -0.052 0.000 0.920 110 D CB 0.705 41.484 40.800 -0.033 0.000 1.063 110 D HN -0.105 8.425 8.370 -0.053 -0.191 0.465 111 L N 0.644 121.841 121.223 -0.043 0.000 1.990 111 L HA -0.406 nan 4.340 nan 0.000 0.213 111 L C 1.355 178.199 176.870 -0.043 0.000 1.072 111 L CA 3.078 57.898 54.840 -0.034 0.000 0.755 111 L CB -0.126 41.918 42.059 -0.025 0.000 0.889 111 L HN -0.380 8.162 8.230 -0.039 -0.334 0.432 112 K N -1.952 118.400 120.400 -0.081 0.000 2.000 112 K HA -0.514 nan 4.320 nan 0.000 0.218 112 K C 1.466 177.941 176.600 -0.208 0.000 1.053 112 K CA 3.834 60.033 56.287 -0.147 0.000 0.946 112 K CB -0.453 31.894 32.500 -0.255 0.000 0.723 112 K HN -0.092 8.110 8.250 -0.079 0.000 0.446 113 E N -1.979 118.072 120.200 -0.248 0.000 2.219 113 E HA -0.295 nan 4.350 nan 0.000 0.198 113 E C 2.738 179.322 176.600 -0.026 0.000 0.998 113 E CA 2.879 59.165 56.400 -0.189 0.000 0.818 113 E CB -0.582 29.033 29.700 -0.142 0.000 0.741 113 E HN -0.441 7.789 8.360 -0.218 0.000 0.477 114 R N -2.085 118.406 120.500 -0.015 0.000 2.140 114 R HA -0.009 nan 4.340 nan 0.000 0.213 114 R C 2.620 178.944 176.300 0.040 0.000 1.059 114 R CA 2.518 58.627 56.100 0.015 0.000 1.000 114 R CB 0.021 30.319 30.300 -0.003 0.000 0.910 114 R HN -0.314 7.768 8.270 -0.044 0.161 0.455 115 T N 4.321 118.909 114.554 0.056 0.000 2.851 115 T HA -0.088 nan 4.350 nan 0.000 0.262 115 T C 1.810 176.555 174.700 0.075 0.000 1.043 115 T CA 5.016 67.139 62.100 0.039 0.000 1.140 115 T CB -0.539 68.347 68.868 0.030 0.000 0.872 115 T HN 0.232 8.390 8.240 0.046 0.110 0.446 116 F N 0.949 120.834 119.950 -0.108 0.000 2.091 116 F HA -0.425 nan 4.527 nan 0.000 0.299 116 F C 1.573 177.378 175.800 0.009 0.000 1.103 116 F CA 2.916 60.898 58.000 -0.030 0.000 1.228 116 F CB -0.851 38.169 39.000 0.033 0.000 0.984 116 F HN 0.552 9.129 8.300 0.463 0.000 0.477 117 N N -1.423 117.399 118.700 0.203 0.000 2.069 117 N HA -0.399 nan 4.740 nan 0.000 0.191 117 N C 2.145 177.701 175.510 0.076 0.000 1.031 117 N CA 3.731 56.855 53.050 0.125 0.000 0.852 117 N CB -0.279 38.259 38.487 0.084 0.000 1.018 117 N HN -0.657 7.849 8.380 0.210 -0.000 0.423 118 D N 0.955 121.376 120.400 0.035 0.000 2.078 118 D HA -0.226 nan 4.640 nan 0.000 0.193 118 D C 2.196 178.495 176.300 -0.003 0.000 0.990 118 D CA 3.141 57.146 54.000 0.009 0.000 0.827 118 D CB 0.097 40.885 40.800 -0.020 0.000 0.975 118 D HN -0.688 7.616 8.370 0.036 0.087 0.451 119 L N 0.150 121.309 121.223 -0.106 0.000 1.978 119 L HA -0.341 nan 4.340 nan 0.000 0.218 119 L C 2.353 179.281 176.870 0.096 0.000 1.075 119 L CA 3.173 57.903 54.840 -0.182 0.000 0.767 119 L CB -0.889 40.694 42.059 -0.793 0.000 0.890 119 L HN 0.156 8.296 8.230 -0.151 0.000 0.434 120 L N -2.314 118.992 121.223 0.138 0.000 2.187 120 L HA -0.278 nan 4.340 nan 0.000 0.213 120 L C 2.298 179.273 176.870 0.175 0.000 1.100 120 L CA 3.127 58.112 54.840 0.241 0.000 0.765 120 L CB -1.063 41.135 42.059 0.232 0.000 0.904 120 L HN 0.255 8.528 8.230 0.072 0.000 0.437 121 T N -8.877 105.752 114.554 0.124 0.000 2.990 121 T HA 0.074 nan 4.350 nan 0.000 0.250 121 T C 1.292 176.040 174.700 0.080 0.000 1.041 121 T CA 0.616 62.772 62.100 0.093 0.000 1.010 121 T CB 1.057 69.969 68.868 0.073 0.000 1.003 121 T HN -0.290 7.877 8.240 0.107 0.138 0.499 122 R N 0.272 120.831 120.500 0.098 0.000 2.140 122 R HA 0.291 nan 4.340 nan 0.000 0.200 122 R C 1.631 178.054 176.300 0.205 0.000 1.069 122 R CA 1.477 57.648 56.100 0.119 0.000 1.088 122 R CB 0.889 31.248 30.300 0.098 0.000 1.012 122 R HN 0.374 8.611 8.270 0.102 0.094 0.500 123 Q N 0.087 120.020 119.800 0.223 0.000 2.089 123 Q HA -0.083 nan 4.340 nan 0.000 0.195 123 Q C 2.427 178.540 176.000 0.187 0.000 0.963 123 Q CA 2.662 58.651 55.803 0.311 0.000 0.834 123 Q CB -0.193 28.759 28.738 0.356 0.000 0.906 123 Q HN -0.547 7.829 8.270 0.178 0.000 0.452 124 A N 0.377 123.281 122.820 0.139 0.000 1.915 124 A HA -0.227 nan 4.320 nan 0.000 0.220 124 A C -1.068 176.430 177.584 -0.144 0.000 1.198 124 A CA 4.895 56.847 52.037 -0.142 0.000 0.647 124 A CB -2.491 16.568 19.000 0.098 0.000 0.825 124 A HN 0.129 8.465 8.150 0.310 0.000 0.456 125 P HA -0.240 nan 4.420 nan 0.000 0.217 125 P C 1.883 179.075 177.300 -0.180 0.000 1.148 125 P CA 3.096 66.136 63.100 -0.099 0.000 0.828 125 P CB -0.317 31.294 31.700 -0.149 0.000 0.783 126 H N -1.893 117.139 119.070 -0.063 0.000 2.363 126 H HA -0.186 nan 4.556 nan 0.000 0.301 126 H C 2.405 177.644 175.328 -0.148 0.000 1.074 126 H CA 4.074 60.078 56.048 -0.074 0.000 1.354 126 H CB 0.025 29.757 29.762 -0.050 0.000 1.397 126 H HN -0.159 7.930 8.280 -0.089 0.138 0.516 127 L N 0.177 121.325 121.223 -0.125 0.000 2.017 127 L HA -0.357 nan 4.340 nan 0.000 0.208 127 L C 1.373 178.070 176.870 -0.289 0.000 1.073 127 L CA 3.389 58.073 54.840 -0.260 0.000 0.745 127 L CB -0.291 41.443 42.059 -0.542 0.000 0.894 127 L HN -0.643 7.502 8.230 -0.141 0.000 0.432 128 L N -3.246 117.758 121.223 -0.364 0.000 2.083 128 L HA -0.494 nan 4.340 nan 0.000 0.209 128 L C 2.170 178.701 176.870 -0.565 0.000 1.083 128 L CA 3.451 57.939 54.840 -0.586 0.000 0.752 128 L CB -0.660 40.867 42.059 -0.887 0.000 0.899 128 L HN 0.569 8.596 8.230 -0.337 0.000 0.433 129 K N -0.538 119.694 120.400 -0.280 0.000 2.103 129 K HA -0.305 nan 4.320 nan 0.000 0.204 129 K C 2.062 178.626 176.600 -0.060 0.000 1.052 129 K CA 3.087 59.333 56.287 -0.069 0.000 0.945 129 K CB -0.853 31.679 32.500 0.053 0.000 0.722 129 K HN -0.401 7.722 8.250 -0.212 0.000 0.443 130 D N 1.801 122.154 120.400 -0.078 0.000 2.117 130 D HA -0.207 nan 4.640 nan 0.000 0.198 130 D C 2.444 178.710 176.300 -0.056 0.000 0.982 130 D CA 3.260 57.229 54.000 -0.052 0.000 0.828 130 D CB -0.404 40.355 40.800 -0.069 0.000 0.967 130 D HN -0.488 7.824 8.370 -0.095 0.000 0.464 131 L N -0.672 120.465 121.223 -0.143 0.000 2.046 131 L HA -0.320 nan 4.340 nan 0.000 0.208 131 L C 1.638 178.492 176.870 -0.028 0.000 1.077 131 L CA 3.199 57.956 54.840 -0.138 0.000 0.747 131 L CB -0.242 41.625 42.059 -0.320 0.000 0.896 131 L HN 0.152 8.263 8.230 -0.199 0.000 0.432 132 D N -1.519 118.810 120.400 -0.118 0.000 2.097 132 D HA -0.317 nan 4.640 nan 0.000 0.195 132 D C 2.237 178.542 176.300 0.008 0.000 0.989 132 D CA 3.904 57.870 54.000 -0.056 0.000 0.827 132 D CB 0.177 40.978 40.800 0.001 0.000 0.966 132 D HN 0.209 8.350 8.370 -0.204 0.106 0.456 133 T N 1.080 115.648 114.554 0.023 0.000 2.746 133 T HA -0.275 nan 4.350 nan 0.000 0.267 133 T C 1.610 176.335 174.700 0.043 0.000 1.039 133 T CA 4.092 66.210 62.100 0.029 0.000 1.142 133 T CB -0.243 68.644 68.868 0.033 0.000 0.866 133 T HN -0.086 8.051 8.240 0.007 0.107 0.444 134 Y N 1.309 121.589 120.300 -0.033 0.000 2.114 134 Y HA -0.367 nan 4.550 nan 0.000 0.284 134 Y C 1.063 176.983 175.900 0.033 0.000 1.143 134 Y CA 2.201 60.291 58.100 -0.017 0.000 1.135 134 Y CB 0.433 38.860 38.460 -0.055 0.000 0.980 134 Y HN -0.242 8.035 8.280 0.173 0.107 0.499 135 L N -2.854 118.430 121.223 0.102 0.000 2.083 135 L HA -0.393 nan 4.340 nan 0.000 0.209 135 L C 1.269 178.054 176.870 -0.141 0.000 1.083 135 L CA 1.738 56.563 54.840 -0.024 0.000 0.752 135 L CB 0.054 42.072 42.059 -0.067 0.000 0.899 135 L HN -0.193 8.189 8.230 0.254 0.000 0.433 136 G N -1.335 107.404 108.800 -0.101 0.000 2.651 136 G HA2 -0.547 nan 3.960 nan 0.000 0.315 136 G HA3 -0.547 nan 3.960 nan 0.000 0.315 136 G C -0.433 174.408 174.900 -0.099 0.000 1.258 136 G CA 1.607 46.651 45.100 -0.093 0.000 1.002 136 G HN -0.152 8.090 8.290 -0.058 0.013 0.551 137 D N 2.687 123.029 120.400 -0.097 0.000 2.424 137 D HA 0.156 nan 4.640 nan 0.000 0.220 137 D C -0.084 176.151 176.300 -0.108 0.000 1.150 137 D CA -0.455 53.488 54.000 -0.095 0.000 0.831 137 D CB -0.302 40.457 40.800 -0.070 0.000 0.981 137 D HN 0.162 8.476 8.370 -0.095 0.000 0.500 138 K N 0.708 121.034 120.400 -0.124 0.000 2.180 138 K HA -0.013 nan 4.320 nan 0.000 0.251 138 K C 0.221 176.723 176.600 -0.164 0.000 1.014 138 K CA 0.195 56.417 56.287 -0.108 0.000 0.913 138 K CB 0.554 32.995 32.500 -0.099 0.000 1.008 138 K HN -0.453 7.650 8.250 -0.137 0.065 0.490 139 E N -0.843 119.264 120.200 -0.154 0.000 2.107 139 E HA -0.136 nan 4.350 nan 0.000 0.191 139 E C 0.306 176.484 176.600 -0.702 0.000 0.982 139 E CA 2.898 59.060 56.400 -0.396 0.000 0.809 139 E CB 1.015 30.543 29.700 -0.286 0.000 0.756 139 E HN -0.025 8.306 8.360 -0.049 0.000 0.459 140 W N -5.268 115.956 121.300 -0.127 0.000 3.017 140 W HA 0.084 nan 4.660 nan 0.000 0.341 140 W C -0.058 176.360 176.519 -0.168 0.000 1.180 140 W CA -0.645 56.595 57.345 -0.175 0.000 1.097 140 W CB 2.031 31.412 29.460 -0.131 0.000 1.468 140 W HN -0.439 7.775 8.180 0.057 0.000 0.584 141 F N -1.917 118.125 119.950 0.152 0.000 2.087 141 F HA -0.355 nan 4.527 nan 0.000 0.299 141 F C 1.903 177.716 175.800 0.022 0.000 1.100 141 F CA 4.038 62.093 58.000 0.092 0.000 1.226 141 F CB 0.151 39.230 39.000 0.132 0.000 0.983 141 F HN 0.327 9.064 8.300 0.132 -0.358 0.479 142 I N -4.654 116.007 120.570 0.153 0.000 2.500 142 I HA -0.262 nan 4.170 nan 0.000 0.252 142 I C 0.214 176.294 176.117 -0.062 0.000 1.142 142 I CA 1.392 62.676 61.300 -0.026 0.000 1.451 142 I CB 0.261 38.108 38.000 -0.256 0.000 1.093 142 I HN 0.076 8.368 8.210 0.137 0.000 0.430 143 G N -2.997 105.787 108.800 -0.027 0.000 2.341 143 G HA2 -0.052 nan 3.960 nan 0.000 0.059 143 G HA3 -0.052 nan 3.960 nan 0.000 0.059 143 G C -1.734 173.274 174.900 0.179 0.000 0.897 143 G CA 0.097 45.227 45.100 0.049 0.000 1.142 143 G HN -0.175 8.129 8.290 0.024 0.000 0.433 144 N N 1.659 120.514 118.700 0.258 0.000 2.251 144 N HA 0.119 nan 4.740 nan 0.000 0.217 144 N C -1.613 174.164 175.510 0.444 0.000 1.124 144 N CA 0.141 53.411 53.050 0.367 0.000 0.843 144 N CB 1.124 39.764 38.487 0.254 0.000 1.024 144 N HN 0.314 8.853 8.380 0.266 0.000 0.501 145 Y N -6.039 114.321 120.300 0.099 0.000 2.534 145 Y HA 0.138 nan 4.550 nan 0.000 0.345 145 Y C -2.090 173.437 175.900 -0.622 0.000 1.031 145 Y CA -1.753 56.205 58.100 -0.237 0.000 1.022 145 Y CB 1.193 39.580 38.460 -0.122 0.000 1.292 145 Y HN -0.716 7.514 8.280 0.024 0.064 0.459 146 V N 3.761 123.070 119.914 -1.009 0.000 2.637 146 V HA 0.099 nan 4.120 nan 0.000 0.296 146 V C -0.587 175.150 176.094 -0.595 0.000 1.046 146 V CA -0.399 61.227 62.300 -1.124 0.000 1.066 146 V CB 0.450 31.487 31.823 -1.309 0.000 0.968 146 V HN 0.148 7.863 8.190 -0.791 0.000 0.483 147 T N 1.273 115.508 114.554 -0.532 0.000 2.887 147 T HA 0.640 nan 4.350 nan 0.000 0.292 147 T C 0.458 174.836 174.700 -0.537 0.000 1.087 147 T CA -1.747 60.117 62.100 -0.394 0.000 1.009 147 T CB 3.109 71.825 68.868 -0.253 0.000 1.203 147 T HN 0.048 8.317 8.240 -0.462 -0.306 0.518 148 W N -1.053 119.881 121.300 -0.610 0.000 2.721 148 W HA -0.126 nan 4.660 nan 0.000 0.245 148 W C 0.077 176.494 176.519 -0.170 0.000 1.276 148 W CA 1.182 58.179 57.345 -0.579 0.000 1.342 148 W CB -0.954 28.300 29.460 -0.343 0.000 1.135 148 W HN 0.455 8.612 8.180 0.118 0.094 0.654 149 A N 1.664 124.235 122.820 -0.416 0.000 1.898 149 A HA -0.379 nan 4.320 nan 0.000 0.216 149 A C 1.581 179.307 177.584 0.236 0.000 1.181 149 A CA 3.157 55.037 52.037 -0.262 0.000 0.620 149 A CB -0.418 18.428 19.000 -0.257 0.000 0.819 149 A HN -0.470 7.367 8.150 -0.422 0.060 0.442 150 D N -0.523 120.051 120.400 0.291 0.000 2.144 150 D HA -0.252 nan 4.640 nan 0.000 0.199 150 D C 2.437 179.104 176.300 0.612 0.000 0.984 150 D CA 3.328 57.627 54.000 0.498 0.000 0.834 150 D CB -0.399 40.661 40.800 0.433 0.000 0.955 150 D HN -0.620 7.797 8.370 0.079 0.000 0.465 151 F N -0.261 119.885 119.950 0.327 0.000 2.102 151 F HA -0.293 nan 4.527 nan 0.000 0.298 151 F C 2.093 178.044 175.800 0.252 0.000 1.105 151 F CA 1.353 59.564 58.000 0.352 0.000 1.239 151 F CB -1.141 38.078 39.000 0.365 0.000 0.991 151 F HN -0.790 7.595 8.300 0.274 0.079 0.474 152 Y N -0.613 119.868 120.300 0.302 0.000 2.224 152 Y HA -0.421 nan 4.550 nan 0.000 0.289 152 Y C 1.786 177.801 175.900 0.191 0.000 1.146 152 Y CA 2.944 61.127 58.100 0.138 0.000 1.182 152 Y CB -0.118 38.354 38.460 0.019 0.000 0.983 152 Y HN -0.287 8.241 8.280 0.537 0.074 0.524 153 W N -0.864 120.564 121.300 0.214 0.000 2.363 153 W HA -0.519 nan 4.660 nan 0.000 0.296 153 W C 1.096 177.674 176.519 0.098 0.000 1.212 153 W CA 2.325 59.771 57.345 0.169 0.000 1.260 153 W CB 0.069 29.750 29.460 0.368 0.000 1.131 153 W HN 0.036 8.522 8.180 0.644 0.080 0.530 154 D N 0.196 120.593 120.400 -0.005 0.000 2.144 154 D HA -0.309 nan 4.640 nan 0.000 0.200 154 D C 2.107 178.267 176.300 -0.234 0.000 0.978 154 D CA 3.592 57.505 54.000 -0.145 0.000 0.833 154 D CB -0.049 40.867 40.800 0.194 0.000 0.961 154 D HN -0.501 7.973 8.370 0.311 0.083 0.470 155 I N -0.263 120.163 120.570 -0.240 0.000 2.202 155 I HA -0.540 nan 4.170 nan 0.000 0.242 155 I C 1.755 177.656 176.117 -0.360 0.000 1.091 155 I CA 4.227 65.331 61.300 -0.327 0.000 1.368 155 I CB 0.091 37.859 38.000 -0.386 0.000 1.058 155 I HN -0.177 7.861 8.210 -0.141 0.087 0.410 156 C N -1.226 117.806 119.300 -0.447 0.000 2.446 156 C HA -0.334 nan 4.460 nan 0.000 0.277 156 C C 2.245 176.996 174.990 -0.398 0.000 1.275 156 C CA 4.342 63.120 59.018 -0.400 0.000 1.727 156 C CB -1.709 25.829 27.740 -0.337 0.000 2.010 156 C HN 0.460 8.310 8.230 -0.454 0.108 0.486 157 S N -0.808 114.483 115.700 -0.681 0.000 2.423 157 S HA -0.319 nan 4.470 nan 0.000 0.231 157 S C 1.778 176.158 174.600 -0.367 0.000 1.014 157 S CA 3.872 61.644 58.200 -0.713 0.000 0.965 157 S CB -0.798 61.594 63.200 -1.346 0.000 0.785 157 S HN 0.227 8.018 8.310 -0.865 0.000 0.495 158 T N 5.494 119.865 114.554 -0.304 0.000 2.674 158 T HA -0.309 nan 4.350 nan 0.000 0.265 158 T C 2.037 176.659 174.700 -0.130 0.000 1.039 158 T CA 4.874 66.871 62.100 -0.172 0.000 1.150 158 T CB -0.620 68.173 68.868 -0.125 0.000 0.864 158 T HN -0.465 7.538 8.240 -0.356 0.024 0.427 159 T N 4.666 119.130 114.554 -0.150 0.000 2.708 159 T HA -0.249 nan 4.350 nan 0.000 0.266 159 T C 1.952 176.608 174.700 -0.074 0.000 1.037 159 T CA 4.820 66.854 62.100 -0.110 0.000 1.146 159 T CB -0.655 68.111 68.868 -0.169 0.000 0.865 159 T HN -0.675 7.450 8.240 -0.192 0.000 0.435 160 L N 0.119 121.279 121.223 -0.105 0.000 2.079 160 L HA -0.385 nan 4.340 nan 0.000 0.210 160 L C 1.703 178.568 176.870 -0.008 0.000 1.081 160 L CA 3.413 58.220 54.840 -0.054 0.000 0.752 160 L CB -0.595 41.455 42.059 -0.015 0.000 0.896 160 L HN -0.246 7.894 8.230 -0.150 0.000 0.433 161 L N -2.967 118.237 121.223 -0.032 0.000 2.291 161 L HA -0.243 nan 4.340 nan 0.000 0.214 161 L C 1.715 178.593 176.870 0.013 0.000 1.120 161 L CA 2.545 57.384 54.840 -0.003 0.000 0.799 161 L CB -0.351 41.694 42.059 -0.024 0.000 0.925 161 L HN -0.181 7.990 8.230 -0.078 0.012 0.446 162 V N -1.228 118.691 119.914 0.008 0.000 2.548 162 V HA -0.276 nan 4.120 nan 0.000 0.249 162 V C 1.437 177.566 176.094 0.059 0.000 1.055 162 V CA 2.852 65.168 62.300 0.027 0.000 1.065 162 V CB -0.248 31.589 31.823 0.024 0.000 0.681 162 V HN -0.451 7.578 8.190 -0.013 0.154 0.462 163 L N -1.625 119.640 121.223 0.071 0.000 2.034 163 L HA -0.081 nan 4.340 nan 0.000 0.203 163 L C 0.855 177.789 176.870 0.106 0.000 1.074 163 L CA 2.018 56.927 54.840 0.114 0.000 0.748 163 L CB 0.621 42.746 42.059 0.111 0.000 0.905 163 L HN -0.571 7.560 8.230 0.044 0.126 0.439 164 K N -2.522 117.934 120.400 0.094 0.000 2.592 164 K HA 0.442 nan 4.320 nan 0.000 0.212 164 K C -1.575 175.069 176.600 0.073 0.000 1.013 164 K CA -3.074 53.269 56.287 0.092 0.000 1.034 164 K CB 1.150 33.720 32.500 0.117 0.000 1.292 164 K HN -0.056 8.244 8.250 0.084 0.000 0.521 165 P HA -0.267 nan 4.420 nan 0.000 0.218 165 P C -0.503 176.827 177.300 0.050 0.000 1.150 165 P CA 2.251 65.378 63.100 0.044 0.000 0.841 165 P CB -0.244 31.478 31.700 0.037 0.000 0.784 166 D N -5.792 114.642 120.400 0.057 0.000 2.368 166 D HA 0.014 nan 4.640 nan 0.000 0.218 166 D C 1.350 177.700 176.300 0.083 0.000 1.112 166 D CA -0.342 53.693 54.000 0.058 0.000 0.834 166 D CB -1.070 39.757 40.800 0.045 0.000 0.953 166 D HN 0.114 8.480 8.370 0.059 0.040 0.505 167 L N 2.317 123.602 121.223 0.103 0.000 2.043 167 L HA -0.301 nan 4.340 nan 0.000 0.212 167 L C 0.356 177.352 176.870 0.210 0.000 1.075 167 L CA 3.146 58.073 54.840 0.145 0.000 0.752 167 L CB 0.218 42.363 42.059 0.143 0.000 0.891 167 L HN 0.065 8.168 8.230 0.090 0.181 0.432 168 L N -5.243 116.100 121.223 0.199 0.000 2.592 168 L HA 0.029 nan 4.340 nan 0.000 0.227 168 L C 1.946 178.934 176.870 0.197 0.000 1.127 168 L CA -0.587 54.424 54.840 0.286 0.000 0.884 168 L CB -0.984 41.231 42.059 0.260 0.000 1.065 168 L HN -0.321 7.996 8.230 0.145 0.000 0.457 169 G N 1.746 110.606 108.800 0.100 0.000 2.503 169 G HA2 -0.319 nan 3.960 nan 0.000 0.221 169 G HA3 -0.319 nan 3.960 nan 0.000 0.221 169 G C 0.575 175.437 174.900 -0.062 0.000 1.131 169 G CA 2.425 47.538 45.100 0.022 0.000 0.756 169 G HN -0.273 8.015 8.290 0.104 0.064 0.572 170 I N -2.013 118.441 120.570 -0.193 0.000 3.578 170 I HA -0.020 nan 4.170 nan 0.000 0.295 170 I C -0.150 175.579 176.117 -0.646 0.000 1.280 170 I CA -0.976 60.048 61.300 -0.460 0.000 1.347 170 I CB -0.366 37.234 38.000 -0.668 0.000 1.051 170 I HN -0.279 7.829 8.210 -0.131 0.024 0.460 171 Y N 0.004 120.317 120.300 0.022 0.000 2.915 171 Y HA 0.374 nan 4.550 nan 0.000 0.350 171 Y C -1.769 174.145 175.900 0.022 0.000 1.061 171 Y CA -2.914 55.196 58.100 0.017 0.000 1.179 171 Y CB -0.405 38.073 38.460 0.030 0.000 1.180 171 Y HN -0.280 7.813 8.280 -0.002 0.186 0.605 172 P HA -0.206 nan 4.420 nan 0.000 0.216 172 P C 1.589 178.917 177.300 0.046 0.000 1.150 172 P CA 2.234 65.364 63.100 0.050 0.000 0.837 172 P CB 0.252 31.956 31.700 0.006 0.000 0.786 173 R N -2.182 118.339 120.500 0.036 0.000 2.081 173 R HA -0.227 nan 4.340 nan 0.000 0.235 173 R C 2.400 178.678 176.300 -0.037 0.000 1.131 173 R CA 3.431 59.517 56.100 -0.022 0.000 0.960 173 R CB -0.816 29.458 30.300 -0.042 0.000 0.856 173 R HN 0.263 8.550 8.270 0.054 0.015 0.436 174 L N -1.279 119.959 121.223 0.024 0.000 2.156 174 L HA -0.147 nan 4.340 nan 0.000 0.208 174 L C 2.276 179.310 176.870 0.274 0.000 1.095 174 L CA 2.422 57.282 54.840 0.034 0.000 0.770 174 L CB -0.937 41.144 42.059 0.038 0.000 0.914 174 L HN -0.563 7.722 8.230 0.093 0.000 0.439 175 V N -0.102 119.937 119.914 0.207 0.000 2.323 175 V HA -0.465 nan 4.120 nan 0.000 0.244 175 V C 1.900 178.058 176.094 0.108 0.000 1.041 175 V CA 4.817 67.224 62.300 0.177 0.000 1.025 175 V CB -0.947 30.948 31.823 0.119 0.000 0.656 175 V HN -0.065 8.119 8.190 0.171 0.109 0.451 176 S N 0.933 116.657 115.700 0.042 0.000 2.368 176 S HA -0.407 nan 4.470 nan 0.000 0.225 176 S C 1.907 176.481 174.600 -0.043 0.000 1.030 176 S CA 3.386 61.575 58.200 -0.018 0.000 0.999 176 S CB 0.013 63.174 63.200 -0.065 0.000 0.844 176 S HN 0.116 8.342 8.310 0.034 0.105 0.459 177 L N 2.565 123.756 121.223 -0.053 0.000 1.989 177 L HA -0.362 nan 4.340 nan 0.000 0.211 177 L C 0.986 177.933 176.870 0.127 0.000 1.071 177 L CA 2.957 57.748 54.840 -0.082 0.000 0.749 177 L CB -0.328 41.614 42.059 -0.194 0.000 0.890 177 L HN 0.022 8.221 8.230 -0.052 0.000 0.431 178 R N -2.065 118.601 120.500 0.277 0.000 2.115 178 R HA -0.386 nan 4.340 nan 0.000 0.230 178 R C 2.227 178.615 176.300 0.147 0.000 1.111 178 R CA 3.205 59.444 56.100 0.233 0.000 0.976 178 R CB -0.883 29.477 30.300 0.100 0.000 0.870 178 R HN -0.330 8.145 8.270 0.342 0.000 0.445 179 N N 0.657 119.417 118.700 0.100 0.000 2.142 179 N HA -0.209 nan 4.740 nan 0.000 0.186 179 N C 2.085 177.642 175.510 0.079 0.000 1.023 179 N CA 2.809 55.901 53.050 0.069 0.000 0.852 179 N CB -0.566 37.944 38.487 0.038 0.000 0.998 179 N HN -0.171 8.253 8.380 0.098 0.015 0.424 180 K N 0.659 121.085 120.400 0.044 0.000 2.026 180 K HA -0.314 nan 4.320 nan 0.000 0.208 180 K C 2.184 178.947 176.600 0.272 0.000 1.048 180 K CA 3.494 59.810 56.287 0.049 0.000 0.929 180 K CB 0.066 32.406 32.500 -0.266 0.000 0.713 180 K HN -0.070 8.105 8.250 0.004 0.077 0.439 181 V N -1.296 118.836 119.914 0.364 0.000 2.332 181 V HA -0.361 nan 4.120 nan 0.000 0.248 181 V C 2.946 179.205 176.094 0.276 0.000 1.055 181 V CA 4.037 66.621 62.300 0.472 0.000 1.038 181 V CB -0.707 31.415 31.823 0.497 0.000 0.651 181 V HN -0.136 8.224 8.190 0.284 0.000 0.450 182 Q N -2.042 117.874 119.800 0.193 0.000 2.297 182 Q HA -0.260 nan 4.340 nan 0.000 0.204 182 Q C 1.655 177.715 176.000 0.098 0.000 0.962 182 Q CA 2.489 58.359 55.803 0.113 0.000 0.879 182 Q CB -0.189 28.601 28.738 0.087 0.000 0.947 182 Q HN -0.009 8.290 8.270 0.192 0.086 0.462 183 A N -1.121 121.778 122.820 0.132 0.000 2.123 183 A HA -0.062 nan 4.320 nan 0.000 0.214 183 A C -0.233 177.436 177.584 0.142 0.000 1.152 183 A CA 0.213 52.320 52.037 0.118 0.000 0.728 183 A CB -0.060 19.008 19.000 0.112 0.000 0.814 183 A HN -0.586 7.501 8.150 0.160 0.159 0.464 184 I N 0.905 121.593 120.570 0.196 0.000 2.742 184 I HA -0.109 nan 4.170 nan 0.000 0.287 184 I C -1.234 174.961 176.117 0.130 0.000 1.186 184 I CA -1.337 60.090 61.300 0.211 0.000 1.417 184 I CB -0.173 38.005 38.000 0.297 0.000 1.377 184 I HN -0.750 7.457 8.210 0.228 0.140 0.556 185 P HA -0.333 nan 4.420 nan 0.000 0.215 185 P C 0.784 178.115 177.300 0.052 0.000 1.163 185 P CA 3.392 66.530 63.100 0.064 0.000 0.894 185 P CB -0.309 31.421 31.700 0.049 0.000 0.791 186 A N -4.699 118.151 122.820 0.050 0.000 1.940 186 A HA -0.159 nan 4.320 nan 0.000 0.219 186 A C 2.539 180.147 177.584 0.040 0.000 1.176 186 A CA 2.786 54.847 52.037 0.040 0.000 0.631 186 A CB -0.783 18.222 19.000 0.008 0.000 0.814 186 A HN 0.377 8.560 8.150 0.055 0.000 0.446 187 I N -1.856 118.712 120.570 -0.003 0.000 2.277 187 I HA -0.307 nan 4.170 nan 0.000 0.243 187 I C 2.028 178.119 176.117 -0.044 0.000 1.094 187 I CA 0.926 62.142 61.300 -0.141 0.000 1.393 187 I CB -1.463 36.375 38.000 -0.270 0.000 1.078 187 I HN -0.501 7.631 8.210 0.047 0.106 0.417 188 S N 1.110 116.811 115.700 0.002 0.000 2.374 188 S HA -0.386 nan 4.470 nan 0.000 0.227 188 S C 2.363 176.968 174.600 0.007 0.000 1.037 188 S CA 4.182 62.386 58.200 0.006 0.000 1.024 188 S CB -0.543 62.672 63.200 0.026 0.000 0.861 188 S HN 0.405 8.729 8.310 0.023 0.000 0.456 189 A N 0.909 123.754 122.820 0.042 0.000 1.902 189 A HA -0.165 nan 4.320 nan 0.000 0.217 189 A C 1.372 179.011 177.584 0.091 0.000 1.181 189 A CA 2.924 54.996 52.037 0.058 0.000 0.623 189 A CB -0.900 18.147 19.000 0.078 0.000 0.818 189 A HN 0.078 8.254 8.150 0.048 0.003 0.443 190 W N -0.413 120.851 121.300 -0.061 0.000 2.354 190 W HA -0.422 nan 4.660 nan 0.000 0.315 190 W C 1.705 178.205 176.519 -0.032 0.000 1.206 190 W CA 2.614 59.930 57.345 -0.049 0.000 1.290 190 W CB 0.445 29.834 29.460 -0.118 0.000 1.152 190 W HN -0.675 7.569 8.180 0.225 0.071 0.489 191 I N -1.546 118.852 120.570 -0.288 0.000 2.194 191 I HA -0.612 nan 4.170 nan 0.000 0.246 191 I C 2.371 178.310 176.117 -0.298 0.000 1.093 191 I CA 3.961 65.066 61.300 -0.325 0.000 1.355 191 I CB -0.155 37.769 38.000 -0.126 0.000 1.046 191 I HN 0.204 8.370 8.210 -0.073 0.000 0.413 192 L N -2.723 118.386 121.223 -0.190 0.000 2.093 192 L HA -0.262 nan 4.340 nan 0.000 0.208 192 L C 1.608 178.370 176.870 -0.180 0.000 1.085 192 L CA 2.424 57.178 54.840 -0.143 0.000 0.755 192 L CB 0.161 42.176 42.059 -0.073 0.000 0.904 192 L HN -0.386 7.762 8.230 -0.133 0.003 0.435 193 K N -2.749 117.518 120.400 -0.221 0.000 2.361 193 K HA -0.103 nan 4.320 nan 0.000 0.196 193 K C 0.639 177.014 176.600 -0.374 0.000 1.039 193 K CA 0.167 56.331 56.287 -0.205 0.000 1.001 193 K CB 0.562 33.025 32.500 -0.061 0.000 0.795 193 K HN -0.330 7.712 8.250 -0.212 0.081 0.495 194 R N 2.687 122.725 120.500 -0.770 0.000 2.570 194 R HA 0.059 nan 4.340 nan 0.000 0.277 194 R C -2.141 173.944 176.300 -0.359 0.000 1.039 194 R CA -1.392 54.167 56.100 -0.902 0.000 1.065 194 R CB -0.485 28.968 30.300 -1.412 0.000 0.964 194 R HN -0.103 7.666 8.270 -0.835 0.000 0.428 195 P HA -0.004 nan 4.420 nan 0.000 0.263 195 P C -1.888 175.371 177.300 -0.068 0.000 1.195 195 P CA 0.342 63.398 63.100 -0.074 0.000 0.762 195 P CB 0.497 32.200 31.700 0.004 0.000 0.799 196 Q N 1.648 121.411 119.800 -0.060 0.000 2.271 196 Q HA -0.090 nan 4.340 nan 0.000 0.273 196 Q C -0.158 175.829 176.000 -0.023 0.000 1.051 196 Q CA 1.028 56.803 55.803 -0.047 0.000 0.901 196 Q CB 0.555 29.267 28.738 -0.042 0.000 1.174 196 Q HN 0.180 8.415 8.270 -0.058 0.000 0.385 197 T N 3.132 117.676 114.554 -0.017 0.000 2.868 197 T HA 0.222 nan 4.350 nan 0.000 0.306 197 T C -0.436 174.259 174.700 -0.008 0.000 1.224 197 T CA -0.430 61.666 62.100 -0.005 0.000 1.012 197 T CB 1.663 70.538 68.868 0.013 0.000 1.221 197 T HN -0.026 8.199 8.240 -0.024 0.000 0.499 198 K N 4.434 124.829 120.400 -0.007 0.000 2.044 198 K HA -0.065 nan 4.320 nan 0.000 0.204 198 K C 0.003 176.597 176.600 -0.010 0.000 1.049 198 K CA 2.186 58.471 56.287 -0.003 0.000 0.945 198 K CB 0.519 33.023 32.500 0.007 0.000 0.724 198 K HN 0.446 8.691 8.250 -0.008 0.000 0.440 199 L N 0.000 121.209 121.223 -0.023 0.000 2.949 199 L HA 0.000 nan 4.340 nan 0.000 0.249 199 L CA 0.000 54.801 54.840 -0.066 0.000 0.813 199 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 199 L HN 0.000 8.217 8.230 -0.021 0.000 0.502