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 2zs1_1_B DATA FIRST_RESID 1 DATA SEQUENCE DcTSLNRLLV KRQWAEAYGE GTNRELLGNR IWEDLFANMP DARGLFSRVN DATA SEQUENCE GNDIDSSEFQ AHSLRVLGGL DMCVASLDDV PVLNALLARL NSQHDSRGIP DATA SEQUENCE AAGYPAFVAS AISAVRATVG ARSFDNDAWN ScMNQIVSGI SG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.269 176.300 -0.052 0.000 2.045 1 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 1 D CB 0.000 40.779 40.800 -0.036 0.000 0.688 2 c N 4.457 123.019 118.600 -0.064 0.000 2.210 2 c HA 0.625 5.194 4.570 -0.002 0.000 0.377 2 c C 0.912 174.951 174.090 -0.084 0.000 1.037 2 c CA 0.168 56.444 56.329 -0.089 0.000 1.405 2 c CB -2.370 40.078 42.510 -0.104 0.000 1.802 2 c HN 0.447 nan 8.230 nan 0.000 0.495 3 T N 1.680 116.186 114.554 -0.079 0.000 2.766 3 T HA 0.136 4.485 4.350 -0.002 0.000 0.295 3 T C 1.437 176.093 174.700 -0.074 0.000 1.024 3 T CA 0.381 62.441 62.100 -0.067 0.000 1.018 3 T CB 1.061 69.895 68.868 -0.056 0.000 1.002 3 T HN 0.679 nan 8.240 nan 0.000 0.532 4 S N 0.077 115.741 115.700 -0.060 0.000 2.374 4 S HA -0.108 4.361 4.470 -0.002 0.000 0.227 4 S C 1.948 176.510 174.600 -0.064 0.000 1.037 4 S CA 1.441 59.606 58.200 -0.058 0.000 1.024 4 S CB -0.898 62.276 63.200 -0.043 0.000 0.861 4 S HN 0.610 nan 8.310 nan 0.000 0.456 5 L N 1.177 122.364 121.223 -0.060 0.000 2.156 5 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 5 L C 2.431 179.250 176.870 -0.086 0.000 1.095 5 L CA 0.845 55.649 54.840 -0.060 0.000 0.770 5 L CB -0.713 41.318 42.059 -0.046 0.000 0.914 5 L HN 0.298 nan 8.230 nan 0.000 0.439 6 N N 0.594 119.232 118.700 -0.104 0.000 2.069 6 N HA -0.162 4.577 4.740 -0.002 0.000 0.191 6 N C 1.895 177.283 175.510 -0.203 0.000 1.031 6 N CA 1.251 54.208 53.050 -0.155 0.000 0.852 6 N CB -0.244 38.151 38.487 -0.152 0.000 1.018 6 N HN 0.286 nan 8.380 nan 0.000 0.423 7 R N 0.552 120.951 120.500 -0.168 0.000 2.091 7 R HA -0.018 4.321 4.340 -0.002 0.000 0.238 7 R C 2.293 178.505 176.300 -0.148 0.000 1.136 7 R CA 0.768 56.763 56.100 -0.175 0.000 0.959 7 R CB -0.501 29.724 30.300 -0.126 0.000 0.856 7 R HN 0.246 nan 8.270 nan 0.000 0.437 8 L N 0.626 121.787 121.223 -0.104 0.000 2.046 8 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 8 L C 2.544 179.376 176.870 -0.063 0.000 1.077 8 L CA 1.016 55.817 54.840 -0.065 0.000 0.747 8 L CB -0.348 41.684 42.059 -0.044 0.000 0.896 8 L HN 0.239 nan 8.230 nan 0.000 0.432 9 L N -0.835 120.330 121.223 -0.096 0.000 2.027 9 L HA -0.167 4.172 4.340 -0.002 0.000 0.206 9 L C 2.458 179.263 176.870 -0.108 0.000 1.074 9 L CA 1.056 55.849 54.840 -0.078 0.000 0.745 9 L CB -0.042 41.956 42.059 -0.101 0.000 0.898 9 L HN -0.075 nan 8.230 nan 0.000 0.433 10 V N 0.227 119.936 119.914 -0.342 0.000 2.295 10 V HA -0.318 3.801 4.120 -0.002 0.000 0.246 10 V C 2.563 178.538 176.094 -0.197 0.000 1.049 10 V CA 2.132 64.038 62.300 -0.657 0.000 1.024 10 V CB -0.631 30.575 31.823 -1.029 0.000 0.648 10 V HN 0.441 nan 8.190 nan 0.000 0.447 11 K N -0.316 120.020 120.400 -0.107 0.000 2.044 11 K HA -0.244 4.074 4.320 -0.002 0.000 0.210 11 K C 2.439 179.140 176.600 0.169 0.000 1.049 11 K CA 1.936 58.255 56.287 0.054 0.000 0.927 11 K CB -0.282 32.227 32.500 0.014 0.000 0.713 11 K HN 0.293 nan 8.250 nan 0.000 0.443 12 R N 1.121 121.691 120.500 0.118 0.000 2.075 12 R HA -0.136 4.202 4.340 -0.002 0.000 0.232 12 R C 2.224 178.647 176.300 0.204 0.000 1.126 12 R CA 1.542 57.723 56.100 0.135 0.000 0.963 12 R CB 0.063 30.417 30.300 0.090 0.000 0.858 12 R HN 0.285 nan 8.270 nan 0.000 0.435 13 Q N -0.647 119.330 119.800 0.295 0.000 2.123 13 Q HA -0.212 4.126 4.340 -0.002 0.000 0.199 13 Q C 1.860 178.154 176.000 0.491 0.000 0.966 13 Q CA 1.286 57.337 55.803 0.413 0.000 0.845 13 Q CB -0.265 28.837 28.738 0.605 0.000 0.907 13 Q HN 0.545 nan 8.270 nan 0.000 0.439 14 W N 1.279 122.845 121.300 0.443 0.000 2.338 14 W HA -0.202 4.458 4.660 -0.000 0.000 0.304 14 W C 1.958 178.631 176.519 0.257 0.000 1.212 14 W CA 1.684 59.257 57.345 0.380 0.000 1.264 14 W CB -0.103 29.540 29.460 0.305 0.000 1.142 14 W HN 0.139 nan 8.180 nan 0.000 0.512 15 A N 0.433 123.369 122.820 0.195 0.000 1.933 15 A HA -0.277 4.041 4.320 -0.002 0.000 0.218 15 A C 1.949 179.523 177.584 -0.016 0.000 1.175 15 A CA 1.965 54.042 52.037 0.067 0.000 0.628 15 A CB -1.054 18.025 19.000 0.131 0.000 0.814 15 A HN 0.546 nan 8.150 nan 0.000 0.444 16 E N -0.179 120.039 120.200 0.029 0.000 2.072 16 E HA -0.104 4.244 4.350 -0.002 0.000 0.191 16 E C 2.098 178.659 176.600 -0.065 0.000 0.985 16 E CA 1.000 57.401 56.400 0.001 0.000 0.801 16 E CB -0.233 29.496 29.700 0.048 0.000 0.750 16 E HN 0.533 nan 8.360 nan 0.000 0.452 17 A N -0.363 122.399 122.820 -0.097 0.000 1.968 17 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 17 A C 1.770 179.199 177.584 -0.259 0.000 1.169 17 A CA 1.239 53.175 52.037 -0.167 0.000 0.638 17 A CB -0.368 18.537 19.000 -0.158 0.000 0.812 17 A HN 0.561 nan 8.150 nan 0.000 0.446 18 Y N -0.841 119.101 120.300 -0.597 0.000 2.444 18 Y HA 0.322 4.872 4.550 -0.001 0.000 0.252 18 Y C 2.109 177.808 175.900 -0.334 0.000 1.091 18 Y CA 0.162 57.883 58.100 -0.632 0.000 1.276 18 Y CB -0.148 37.523 38.460 -1.315 0.000 1.170 18 Y HN 0.206 nan 8.280 nan 0.000 0.517 19 G N 0.236 108.899 108.800 -0.229 0.000 2.450 19 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.220 19 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.220 19 G C 0.611 175.400 174.900 -0.184 0.000 1.130 19 G CA 0.434 45.442 45.100 -0.153 0.000 0.760 19 G HN 0.271 nan 8.290 nan 0.000 0.557 20 E N 0.691 120.775 120.200 -0.192 0.000 2.174 20 E HA 0.332 4.680 4.350 -0.002 0.000 0.282 20 E C 1.432 177.900 176.600 -0.220 0.000 0.992 20 E CA -0.104 56.197 56.400 -0.165 0.000 0.803 20 E CB 1.430 31.064 29.700 -0.110 0.000 1.090 20 E HN 0.033 nan 8.360 nan 0.000 0.396 21 G N 3.378 112.060 108.800 -0.197 0.000 2.442 21 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.219 21 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.219 21 G C 0.826 175.638 174.900 -0.146 0.000 1.141 21 G CA 1.224 46.202 45.100 -0.204 0.000 0.763 21 G HN 0.588 nan 8.290 nan 0.000 0.554 22 T N -1.782 112.710 114.554 -0.103 0.000 2.930 22 T HA 0.274 4.623 4.350 -0.002 0.000 0.306 22 T C 0.660 175.311 174.700 -0.082 0.000 1.045 22 T CA 0.510 62.567 62.100 -0.072 0.000 1.134 22 T CB 0.583 69.419 68.868 -0.052 0.000 0.961 22 T HN 0.621 nan 8.240 nan 0.000 0.545 23 N N 0.194 118.860 118.700 -0.057 0.000 2.965 23 N HA -0.212 4.527 4.740 -0.002 0.000 0.232 23 N C 1.242 176.716 175.510 -0.061 0.000 0.913 23 N CA 0.817 53.834 53.050 -0.054 0.000 0.981 23 N CB -0.943 37.505 38.487 -0.066 0.000 1.077 23 N HN 0.652 nan 8.380 nan 0.000 0.589 24 R N 1.362 121.813 120.500 -0.081 0.000 2.073 24 R HA -0.163 4.176 4.340 -0.002 0.000 0.234 24 R C 2.188 178.517 176.300 0.050 0.000 1.134 24 R CA 1.955 58.033 56.100 -0.038 0.000 0.952 24 R CB -0.280 29.963 30.300 -0.095 0.000 0.850 24 R HN 0.599 nan 8.270 nan 0.000 0.433 25 E N 1.056 121.281 120.200 0.042 0.000 2.118 25 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 25 E C 1.923 178.569 176.600 0.077 0.000 0.992 25 E CA 1.184 57.632 56.400 0.080 0.000 0.804 25 E CB -0.409 29.329 29.700 0.063 0.000 0.741 25 E HN 0.338 nan 8.360 nan 0.000 0.458 26 L N 0.165 121.407 121.223 0.032 0.000 2.093 26 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 26 L C 2.686 179.558 176.870 0.003 0.000 1.085 26 L CA 0.543 55.391 54.840 0.014 0.000 0.755 26 L CB -0.431 41.619 42.059 -0.014 0.000 0.904 26 L HN 0.187 nan 8.230 nan 0.000 0.435 27 L N 0.462 121.683 121.223 -0.003 0.000 2.017 27 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 27 L C 2.394 179.257 176.870 -0.012 0.000 1.073 27 L CA 2.162 56.987 54.840 -0.024 0.000 0.745 27 L CB -1.106 40.945 42.059 -0.015 0.000 0.894 27 L HN 0.124 nan 8.230 nan 0.000 0.432 28 G N -0.735 108.113 108.800 0.080 0.000 2.440 28 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.218 28 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.218 28 G C 1.429 176.432 174.900 0.172 0.000 1.154 28 G CA 0.918 46.108 45.100 0.151 0.000 0.767 28 G HN 0.466 nan 8.290 nan 0.000 0.552 29 N N 0.584 119.401 118.700 0.194 0.000 2.120 29 N HA -0.056 4.683 4.740 -0.002 0.000 0.188 29 N C 2.300 177.838 175.510 0.047 0.000 1.024 29 N CA 0.706 53.873 53.050 0.195 0.000 0.852 29 N CB -0.383 38.184 38.487 0.133 0.000 1.003 29 N HN 0.339 nan 8.380 nan 0.000 0.424 30 R N 0.515 120.990 120.500 -0.041 0.000 2.103 30 R HA -0.060 4.279 4.340 -0.002 0.000 0.242 30 R C 2.213 178.379 176.300 -0.223 0.000 1.142 30 R CA 1.067 57.095 56.100 -0.119 0.000 0.960 30 R CB -0.399 29.818 30.300 -0.137 0.000 0.858 30 R HN 0.287 nan 8.270 nan 0.000 0.439 31 I N -0.985 119.368 120.570 -0.360 0.000 2.113 31 I HA -0.279 3.889 4.170 -0.002 0.000 0.238 31 I C 2.029 177.747 176.117 -0.665 0.000 1.070 31 I CA 1.566 62.479 61.300 -0.645 0.000 1.332 31 I CB -0.420 36.990 38.000 -0.984 0.000 1.044 31 I HN 0.266 nan 8.210 nan 0.000 0.402 32 W N 1.303 122.453 121.300 -0.250 0.000 2.388 32 W HA -0.121 4.537 4.660 -0.003 0.000 0.294 32 W C 2.551 178.793 176.519 -0.461 0.000 1.212 32 W CA 0.554 57.604 57.345 -0.492 0.000 1.271 32 W CB -0.413 28.878 29.460 -0.281 0.000 1.126 32 W HN 0.082 nan 8.180 nan 0.000 0.535 33 E N 0.327 120.516 120.200 -0.018 0.000 2.058 33 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 33 E C 1.513 178.098 176.600 -0.025 0.000 0.997 33 E CA 1.825 58.236 56.400 0.017 0.000 0.801 33 E CB -0.327 29.381 29.700 0.015 0.000 0.746 33 E HN 0.240 nan 8.360 nan 0.000 0.450 34 D N 0.154 120.490 120.400 -0.106 0.000 2.084 34 D HA -0.167 4.472 4.640 -0.002 0.000 0.194 34 D C 1.914 178.161 176.300 -0.088 0.000 0.990 34 D CA 0.648 54.585 54.000 -0.106 0.000 0.826 34 D CB -0.007 40.694 40.800 -0.165 0.000 0.971 34 D HN 0.013 nan 8.370 nan 0.000 0.453 35 L N -0.356 120.758 121.223 -0.182 0.000 2.012 35 L HA -0.113 4.225 4.340 -0.002 0.000 0.210 35 L C 1.755 178.689 176.870 0.106 0.000 1.073 35 L CA 1.672 56.447 54.840 -0.108 0.000 0.748 35 L CB -0.779 41.142 42.059 -0.230 0.000 0.891 35 L HN 0.071 nan 8.230 nan 0.000 0.431 36 F N -0.291 119.725 119.950 0.110 0.000 2.407 36 F HA 0.109 4.635 4.527 -0.002 0.000 0.299 36 F C 2.457 178.287 175.800 0.051 0.000 1.097 36 F CA 0.415 58.471 58.000 0.093 0.000 1.422 36 F CB -1.626 37.415 39.000 0.068 0.000 1.067 36 F HN 0.201 nan 8.300 nan 0.000 0.539 37 A N 0.361 123.299 122.820 0.197 0.000 1.897 37 A HA -0.169 4.149 4.320 -0.002 0.000 0.215 37 A C 2.012 179.650 177.584 0.091 0.000 1.181 37 A CA 1.759 53.862 52.037 0.110 0.000 0.620 37 A CB -0.918 18.117 19.000 0.059 0.000 0.821 37 A HN 0.435 nan 8.150 nan 0.000 0.443 38 N N -1.831 116.921 118.700 0.087 0.000 2.333 38 N HA 0.134 4.872 4.740 -0.002 0.000 0.178 38 N C 0.601 176.170 175.510 0.098 0.000 1.018 38 N CA 0.743 53.836 53.050 0.071 0.000 0.882 38 N CB 0.126 38.640 38.487 0.045 0.000 0.984 38 N HN 0.434 nan 8.380 nan 0.000 0.434 39 M N 1.166 120.857 119.600 0.151 0.000 2.353 39 M HA 0.250 4.729 4.480 -0.002 0.000 0.218 39 M C -2.259 174.169 176.300 0.213 0.000 1.044 39 M CA -1.904 53.498 55.300 0.170 0.000 0.615 39 M CB 1.237 33.952 32.600 0.191 0.000 1.531 39 M HN -0.142 nan 8.290 nan 0.000 0.378 40 P HA -0.171 nan 4.420 nan 0.000 0.217 40 P C 0.309 177.642 177.300 0.053 0.000 1.148 40 P CA 1.452 64.610 63.100 0.096 0.000 0.828 40 P CB 0.147 31.878 31.700 0.053 0.000 0.783 41 D N -0.246 120.197 120.400 0.070 0.000 2.350 41 D HA -0.024 4.615 4.640 -0.002 0.000 0.216 41 D C 2.021 178.369 176.300 0.080 0.000 0.968 41 D CA 0.933 54.964 54.000 0.050 0.000 0.894 41 D CB -0.475 40.354 40.800 0.049 0.000 0.909 41 D HN 0.151 nan 8.370 nan 0.000 0.520 42 A N 0.480 123.406 122.820 0.176 0.000 1.969 42 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 42 A C 2.145 179.923 177.584 0.323 0.000 1.169 42 A CA 0.854 53.079 52.037 0.314 0.000 0.635 42 A CB -0.373 18.948 19.000 0.535 0.000 0.810 42 A HN 0.092 nan 8.150 nan 0.000 0.445 43 R N -0.407 120.068 120.500 -0.042 0.000 2.117 43 R HA -0.166 4.173 4.340 -0.002 0.000 0.243 43 R C 2.177 178.422 176.300 -0.093 0.000 1.143 43 R CA 1.501 57.300 56.100 -0.502 0.000 0.968 43 R CB -0.633 29.201 30.300 -0.776 0.000 0.863 43 R HN 0.495 nan 8.270 nan 0.000 0.444 44 G N 0.681 109.447 108.800 -0.056 0.000 2.448 44 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.219 44 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.219 44 G C 1.373 176.236 174.900 -0.062 0.000 1.127 44 G CA 0.494 45.565 45.100 -0.048 0.000 0.766 44 G HN 0.266 nan 8.290 nan 0.000 0.552 45 L N -0.899 120.261 121.223 -0.106 0.000 2.362 45 L HA 0.104 4.442 4.340 -0.002 0.000 0.219 45 L C 1.460 178.030 176.870 -0.500 0.000 1.134 45 L CA 0.446 55.084 54.840 -0.336 0.000 0.807 45 L CB -0.183 41.574 42.059 -0.504 0.000 0.927 45 L HN 0.140 nan 8.230 nan 0.000 0.447 46 F N -1.180 118.750 119.950 -0.033 0.000 2.684 46 F HA 0.085 4.611 4.527 -0.001 0.000 0.298 46 F C 2.250 178.014 175.800 -0.060 0.000 1.120 46 F CA 0.105 58.070 58.000 -0.059 0.000 1.332 46 F CB -0.417 38.625 39.000 0.069 0.000 0.986 46 F HN 0.025 nan 8.300 nan 0.000 0.524 47 S N 0.385 116.102 115.700 0.027 0.000 2.387 47 S HA -0.294 4.175 4.470 -0.002 0.000 0.230 47 S C 2.218 176.824 174.600 0.009 0.000 1.035 47 S CA 1.234 59.437 58.200 0.005 0.000 1.014 47 S CB -0.481 62.703 63.200 -0.027 0.000 0.836 47 S HN 0.510 nan 8.310 nan 0.000 0.466 48 R N 1.070 121.564 120.500 -0.010 0.000 2.148 48 R HA -0.023 4.316 4.340 -0.002 0.000 0.227 48 R C 1.521 177.826 176.300 0.008 0.000 1.103 48 R CA 1.538 57.630 56.100 -0.012 0.000 0.983 48 R CB -0.248 30.031 30.300 -0.035 0.000 0.874 48 R HN 0.569 nan 8.270 nan 0.000 0.451 49 V N -1.577 118.354 119.914 0.029 0.000 3.177 49 V HA 0.235 4.354 4.120 -0.002 0.000 0.342 49 V C -0.122 176.075 176.094 0.171 0.000 1.379 49 V CA -0.211 62.121 62.300 0.052 0.000 1.191 49 V CB -0.250 31.532 31.823 -0.068 0.000 1.167 49 V HN 0.345 nan 8.190 nan 0.000 0.471 50 N N 1.353 120.127 118.700 0.124 0.000 2.756 50 N HA -0.165 4.573 4.740 -0.002 0.000 0.248 50 N C 1.168 176.719 175.510 0.068 0.000 1.062 50 N CA 0.923 54.027 53.050 0.090 0.000 0.696 50 N CB -1.226 37.311 38.487 0.084 0.000 0.946 50 N HN 0.730 nan 8.380 nan 0.000 0.548 51 G N -0.152 108.677 108.800 0.049 0.000 2.501 51 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.220 51 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.220 51 G C 1.427 176.087 174.900 -0.400 0.000 1.114 51 G CA 0.887 45.836 45.100 -0.251 0.000 0.757 51 G HN 0.489 nan 8.290 nan 0.000 0.559 52 N N 1.056 119.621 118.700 -0.224 0.000 2.331 52 N HA -0.013 4.725 4.740 -0.002 0.000 0.180 52 N C -0.109 175.301 175.510 -0.166 0.000 1.019 52 N CA 0.761 53.696 53.050 -0.191 0.000 0.881 52 N CB 0.219 38.637 38.487 -0.116 0.000 0.972 52 N HN 0.225 nan 8.380 nan 0.000 0.435 53 D N 0.499 120.808 120.400 -0.152 0.000 2.434 53 D HA 0.141 4.779 4.640 -0.002 0.000 0.275 53 D C 1.394 177.615 176.300 -0.133 0.000 1.172 53 D CA -0.234 53.705 54.000 -0.103 0.000 0.916 53 D CB 0.515 41.293 40.800 -0.037 0.000 1.041 53 D HN 0.240 nan 8.370 nan 0.000 0.501 54 I N -2.271 118.144 120.570 -0.257 0.000 2.657 54 I HA -0.151 4.018 4.170 -0.002 0.000 0.261 54 I C 0.671 176.816 176.117 0.048 0.000 1.212 54 I CA 1.232 62.321 61.300 -0.353 0.000 1.453 54 I CB 0.107 37.866 38.000 -0.401 0.000 1.092 54 I HN -0.158 nan 8.210 nan 0.000 0.452 55 D N 1.711 122.131 120.400 0.034 0.000 2.340 55 D HA 0.029 4.668 4.640 -0.002 0.000 0.220 55 D C 1.245 177.594 176.300 0.081 0.000 1.039 55 D CA 0.603 54.646 54.000 0.072 0.000 0.866 55 D CB 0.124 40.949 40.800 0.041 0.000 0.913 55 D HN 0.570 nan 8.370 nan 0.000 0.523 56 S N -0.334 115.419 115.700 0.087 0.000 2.584 56 S HA 0.105 4.573 4.470 -0.002 0.000 0.270 56 S C 1.517 176.179 174.600 0.104 0.000 1.346 56 S CA -0.484 57.767 58.200 0.084 0.000 1.018 56 S CB 1.862 65.109 63.200 0.079 0.000 0.899 56 S HN -0.105 nan 8.310 nan 0.000 0.542 57 S N 1.677 117.421 115.700 0.072 0.000 2.382 57 S HA -0.126 4.343 4.470 -0.002 0.000 0.228 57 S C 1.743 176.382 174.600 0.065 0.000 1.027 57 S CA 1.717 59.954 58.200 0.062 0.000 0.991 57 S CB -0.596 62.630 63.200 0.043 0.000 0.823 57 S HN 0.850 nan 8.310 nan 0.000 0.469 58 E N 0.652 120.895 120.200 0.072 0.000 2.051 58 E HA -0.071 4.278 4.350 -0.002 0.000 0.192 58 E C 1.643 178.284 176.600 0.068 0.000 0.991 58 E CA 0.975 57.413 56.400 0.065 0.000 0.799 58 E CB -0.305 29.435 29.700 0.067 0.000 0.748 58 E HN 0.522 nan 8.360 nan 0.000 0.449 59 F N 1.169 121.118 119.950 -0.001 0.000 2.206 59 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 59 F C 2.147 177.943 175.800 -0.007 0.000 1.090 59 F CA 1.052 59.035 58.000 -0.029 0.000 1.323 59 F CB 0.189 39.136 39.000 -0.088 0.000 1.028 59 F HN -0.081 nan 8.300 nan 0.000 0.492 60 Q N 0.269 120.130 119.800 0.103 0.000 2.124 60 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 60 Q C 2.498 178.492 176.000 -0.009 0.000 0.977 60 Q CA 1.438 57.281 55.803 0.068 0.000 0.850 60 Q CB -0.942 27.857 28.738 0.102 0.000 0.901 60 Q HN 0.501 nan 8.270 nan 0.000 0.429 61 A N 0.175 122.990 122.820 -0.008 0.000 1.902 61 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 61 A C 1.942 179.494 177.584 -0.052 0.000 1.181 61 A CA 1.917 53.950 52.037 -0.008 0.000 0.623 61 A CB -0.845 18.163 19.000 0.013 0.000 0.818 61 A HN 0.517 nan 8.150 nan 0.000 0.443 62 H N 0.008 118.947 119.070 -0.219 0.000 2.319 62 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 62 H C 2.361 177.529 175.328 -0.267 0.000 1.092 62 H CA 2.265 58.133 56.048 -0.298 0.000 1.302 62 H CB -0.364 29.063 29.762 -0.559 0.000 1.373 62 H HN 0.388 nan 8.280 nan 0.000 0.497 63 S N -0.659 114.720 115.700 -0.536 0.000 2.370 63 S HA -0.133 4.335 4.470 -0.002 0.000 0.226 63 S C 2.219 176.854 174.600 0.059 0.000 1.033 63 S CA 1.558 59.664 58.200 -0.157 0.000 1.011 63 S CB -0.439 62.817 63.200 0.094 0.000 0.852 63 S HN 0.495 nan 8.310 nan 0.000 0.457 64 L N 0.583 121.827 121.223 0.035 0.000 2.156 64 L HA 0.020 4.358 4.340 -0.002 0.000 0.208 64 L C 2.898 179.830 176.870 0.103 0.000 1.095 64 L CA 0.910 55.819 54.840 0.116 0.000 0.770 64 L CB -0.404 41.712 42.059 0.096 0.000 0.914 64 L HN 0.254 nan 8.230 nan 0.000 0.439 65 R N -0.454 120.052 120.500 0.009 0.000 2.081 65 R HA -0.131 4.208 4.340 -0.002 0.000 0.235 65 R C 2.267 178.585 176.300 0.031 0.000 1.131 65 R CA 1.329 57.438 56.100 0.016 0.000 0.960 65 R CB -0.576 29.710 30.300 -0.024 0.000 0.856 65 R HN 0.179 nan 8.270 nan 0.000 0.436 66 V N 1.825 121.725 119.914 -0.023 0.000 2.287 66 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 66 V C 2.390 178.577 176.094 0.155 0.000 1.053 66 V CA 1.761 64.116 62.300 0.091 0.000 1.027 66 V CB -0.479 31.476 31.823 0.220 0.000 0.646 66 V HN 0.297 nan 8.190 nan 0.000 0.447 67 L N 0.313 121.663 121.223 0.213 0.000 2.083 67 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 67 L C 2.652 179.593 176.870 0.118 0.000 1.083 67 L CA 1.722 56.709 54.840 0.245 0.000 0.752 67 L CB -1.217 41.077 42.059 0.392 0.000 0.899 67 L HN 0.491 nan 8.230 nan 0.000 0.433 68 G N -0.213 108.697 108.800 0.184 0.000 2.422 68 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.218 68 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.218 68 G C 1.587 176.529 174.900 0.070 0.000 1.146 68 G CA 0.731 45.936 45.100 0.175 0.000 0.769 68 G HN 0.480 nan 8.290 nan 0.000 0.547 69 G N 0.982 109.812 108.800 0.050 0.000 2.446 69 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 69 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 69 G C 1.811 176.668 174.900 -0.072 0.000 1.168 69 G CA 0.780 45.886 45.100 0.011 0.000 0.771 69 G HN 0.416 nan 8.290 nan 0.000 0.551 70 L N 0.314 121.463 121.223 -0.124 0.000 2.042 70 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 70 L C 2.582 179.124 176.870 -0.547 0.000 1.076 70 L CA 1.658 56.288 54.840 -0.350 0.000 0.749 70 L CB -0.413 41.370 42.059 -0.461 0.000 0.893 70 L HN 0.258 nan 8.230 nan 0.000 0.432 71 D N -0.190 119.992 120.400 -0.362 0.000 2.123 71 D HA -0.233 4.405 4.640 -0.002 0.000 0.196 71 D C 2.334 178.581 176.300 -0.088 0.000 0.992 71 D CA 1.446 55.359 54.000 -0.145 0.000 0.833 71 D CB 0.050 40.931 40.800 0.135 0.000 0.954 71 D HN 0.170 nan 8.370 nan 0.000 0.455 72 M N -0.445 119.122 119.600 -0.055 0.000 2.108 72 M HA -0.169 4.309 4.480 -0.002 0.000 0.261 72 M C 2.422 178.674 176.300 -0.079 0.000 1.066 72 M CA 1.044 56.327 55.300 -0.028 0.000 1.107 72 M CB -0.387 32.208 32.600 -0.009 0.000 1.356 72 M HN 0.280 nan 8.290 nan 0.000 0.406 73 C N -0.477 118.738 119.300 -0.141 0.000 2.453 73 C HA -0.072 4.387 4.460 -0.002 0.000 0.277 73 C C 2.822 177.694 174.990 -0.197 0.000 1.262 73 C CA 0.452 59.376 59.018 -0.156 0.000 1.718 73 C CB -0.786 26.851 27.740 -0.172 0.000 2.031 73 C HN 0.369 nan 8.230 nan 0.000 0.480 74 V N 1.620 121.346 119.914 -0.313 0.000 2.343 74 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 74 V C 2.717 178.725 176.094 -0.144 0.000 1.051 74 V CA 2.261 64.371 62.300 -0.316 0.000 1.036 74 V CB -1.275 30.198 31.823 -0.583 0.000 0.654 74 V HN 0.601 nan 8.190 nan 0.000 0.451 75 A N 0.421 123.196 122.820 -0.074 0.000 2.019 75 A HA -0.146 4.172 4.320 -0.002 0.000 0.219 75 A C 2.256 179.829 177.584 -0.020 0.000 1.164 75 A CA 1.971 54.010 52.037 0.004 0.000 0.644 75 A CB -0.428 18.603 19.000 0.051 0.000 0.805 75 A HN 0.709 nan 8.150 nan 0.000 0.449 76 S N -1.251 114.420 115.700 -0.048 0.000 2.554 76 S HA 0.304 4.773 4.470 -0.002 0.000 0.226 76 S C 1.335 175.898 174.600 -0.062 0.000 0.980 76 S CA -0.042 58.131 58.200 -0.044 0.000 0.939 76 S CB -0.380 62.796 63.200 -0.040 0.000 0.832 76 S HN 0.390 nan 8.310 nan 0.000 0.486 77 L N 1.222 122.394 121.223 -0.085 0.000 2.127 77 L HA -0.114 4.225 4.340 -0.002 0.000 0.211 77 L C 1.544 178.369 176.870 -0.075 0.000 1.089 77 L CA 1.373 56.155 54.840 -0.098 0.000 0.757 77 L CB -0.449 41.531 42.059 -0.133 0.000 0.899 77 L HN 0.279 nan 8.230 nan 0.000 0.434 78 D N -0.896 119.468 120.400 -0.059 0.000 2.363 78 D HA -0.060 4.579 4.640 -0.002 0.000 0.220 78 D C 0.394 176.671 176.300 -0.037 0.000 0.994 78 D CA 0.753 54.725 54.000 -0.046 0.000 0.890 78 D CB 0.016 40.795 40.800 -0.035 0.000 0.906 78 D HN 0.128 nan 8.370 nan 0.000 0.530 79 D N 0.245 120.622 120.400 -0.037 0.000 2.404 79 D HA 0.069 4.708 4.640 -0.002 0.000 0.267 79 D C 1.236 177.516 176.300 -0.034 0.000 1.194 79 D CA -0.366 53.616 54.000 -0.030 0.000 0.910 79 D CB 1.014 41.801 40.800 -0.022 0.000 1.090 79 D HN -0.249 nan 8.370 nan 0.000 0.511 80 V N 4.178 124.071 119.914 -0.035 0.000 2.332 80 V HA -0.137 3.982 4.120 -0.002 0.000 0.248 80 V C -0.801 175.274 176.094 -0.032 0.000 1.055 80 V CA 1.572 63.850 62.300 -0.038 0.000 1.038 80 V CB -1.010 30.791 31.823 -0.037 0.000 0.651 80 V HN 0.446 nan 8.190 nan 0.000 0.450 81 P HA -0.109 nan 4.420 nan 0.000 0.215 81 P C 1.920 179.207 177.300 -0.021 0.000 1.153 81 P CA 1.263 64.350 63.100 -0.022 0.000 0.853 81 P CB -0.049 31.640 31.700 -0.018 0.000 0.788 82 V N -0.532 119.370 119.914 -0.021 0.000 2.307 82 V HA -0.203 3.916 4.120 -0.002 0.000 0.245 82 V C 2.384 178.463 176.094 -0.025 0.000 1.045 82 V CA 1.450 63.739 62.300 -0.019 0.000 1.024 82 V CB -1.238 30.576 31.823 -0.015 0.000 0.651 82 V HN 0.047 nan 8.190 nan 0.000 0.449 83 L N 1.110 122.312 121.223 -0.034 0.000 2.013 83 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 83 L C 2.194 179.039 176.870 -0.042 0.000 1.073 83 L CA 2.143 56.956 54.840 -0.045 0.000 0.753 83 L CB -1.037 40.988 42.059 -0.057 0.000 0.890 83 L HN 0.326 nan 8.230 nan 0.000 0.432 84 N N 0.108 118.786 118.700 -0.038 0.000 2.149 84 N HA -0.139 4.600 4.740 -0.002 0.000 0.188 84 N C 1.806 177.299 175.510 -0.028 0.000 1.019 84 N CA 1.558 54.586 53.050 -0.035 0.000 0.857 84 N CB -0.547 37.920 38.487 -0.032 0.000 0.997 84 N HN 0.572 nan 8.380 nan 0.000 0.426 85 A N 0.856 123.663 122.820 -0.022 0.000 1.930 85 A HA 0.001 4.320 4.320 -0.002 0.000 0.217 85 A C 2.339 179.916 177.584 -0.012 0.000 1.175 85 A CA 0.728 52.757 52.037 -0.014 0.000 0.627 85 A CB -0.574 18.420 19.000 -0.010 0.000 0.815 85 A HN 0.199 nan 8.150 nan 0.000 0.443 86 L N -0.674 120.539 121.223 -0.016 0.000 2.056 86 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 86 L C 2.497 179.358 176.870 -0.016 0.000 1.078 86 L CA 1.026 55.858 54.840 -0.014 0.000 0.749 86 L CB -0.521 41.524 42.059 -0.023 0.000 0.901 86 L HN 0.361 nan 8.230 nan 0.000 0.433 87 L N -0.554 120.651 121.223 -0.031 0.000 2.093 87 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 87 L C 2.896 179.751 176.870 -0.026 0.000 1.085 87 L CA 0.883 55.700 54.840 -0.040 0.000 0.755 87 L CB -0.751 41.273 42.059 -0.059 0.000 0.904 87 L HN 0.226 nan 8.230 nan 0.000 0.435 88 A N 0.463 123.271 122.820 -0.020 0.000 1.883 88 A HA -0.281 4.038 4.320 -0.002 0.000 0.217 88 A C 2.370 179.958 177.584 0.006 0.000 1.186 88 A CA 2.094 54.124 52.037 -0.011 0.000 0.624 88 A CB -0.492 18.502 19.000 -0.010 0.000 0.822 88 A HN 0.290 nan 8.150 nan 0.000 0.444 89 R N -0.028 120.479 120.500 0.012 0.000 2.066 89 R HA 0.026 4.365 4.340 -0.002 0.000 0.232 89 R C 1.911 178.244 176.300 0.056 0.000 1.131 89 R CA 1.621 57.738 56.100 0.027 0.000 0.955 89 R CB -0.955 29.359 30.300 0.024 0.000 0.851 89 R HN 0.504 nan 8.270 nan 0.000 0.432 90 L N 1.015 122.275 121.223 0.062 0.000 2.079 90 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 90 L C 2.493 179.471 176.870 0.181 0.000 1.081 90 L CA 1.779 56.697 54.840 0.130 0.000 0.752 90 L CB -0.750 41.343 42.059 0.057 0.000 0.896 90 L HN 0.442 nan 8.230 nan 0.000 0.433 91 N N -0.134 118.607 118.700 0.068 0.000 2.084 91 N HA -0.187 4.552 4.740 -0.002 0.000 0.190 91 N C 1.848 177.415 175.510 0.095 0.000 1.030 91 N CA 1.902 54.986 53.050 0.055 0.000 0.849 91 N CB 0.077 38.561 38.487 -0.005 0.000 1.012 91 N HN 0.227 nan 8.380 nan 0.000 0.423 92 S N 0.945 116.685 115.700 0.066 0.000 2.370 92 S HA -0.142 4.327 4.470 -0.002 0.000 0.226 92 S C 1.813 176.448 174.600 0.058 0.000 1.033 92 S CA 1.125 59.355 58.200 0.050 0.000 1.011 92 S CB -0.259 62.960 63.200 0.032 0.000 0.852 92 S HN 0.502 nan 8.310 nan 0.000 0.457 93 Q N -0.643 119.207 119.800 0.083 0.000 2.436 93 Q HA -0.035 4.304 4.340 -0.002 0.000 0.209 93 Q C 1.040 176.983 176.000 -0.094 0.000 0.965 93 Q CA 0.908 56.721 55.803 0.016 0.000 0.910 93 Q CB 0.002 28.755 28.738 0.026 0.000 0.980 93 Q HN 0.656 nan 8.270 nan 0.000 0.491 94 H N -0.547 118.550 119.070 0.044 0.000 2.874 94 H HA 0.041 4.596 4.556 -0.002 0.000 0.264 94 H C -0.369 174.991 175.328 0.054 0.000 1.007 94 H CA -0.168 55.920 56.048 0.067 0.000 1.207 94 H CB 0.367 30.212 29.762 0.137 0.000 1.487 94 H HN 0.281 nan 8.280 nan 0.000 0.505 95 D N 0.313 120.787 120.400 0.125 0.000 2.362 95 D HA 0.080 4.719 4.640 -0.002 0.000 0.242 95 D C 0.636 176.961 176.300 0.041 0.000 1.132 95 D CA 0.337 54.383 54.000 0.077 0.000 0.907 95 D CB 0.729 41.558 40.800 0.049 0.000 1.195 95 D HN 0.148 nan 8.370 nan 0.000 0.429 96 S N 0.401 116.121 115.700 0.033 0.000 3.559 96 S HA -0.311 4.158 4.470 -0.002 0.000 0.369 96 S C 0.457 175.055 174.600 -0.003 0.000 0.987 96 S CA 0.774 58.982 58.200 0.014 0.000 1.187 96 S CB -2.005 61.198 63.200 0.006 0.000 0.914 96 S HN 0.777 nan 8.310 nan 0.000 0.480 97 R N 0.350 120.850 120.500 -0.001 0.000 2.543 97 R HA 0.391 4.730 4.340 -0.002 0.000 0.323 97 R C 1.661 177.938 176.300 -0.039 0.000 1.002 97 R CA 0.154 56.230 56.100 -0.040 0.000 1.106 97 R CB 0.171 30.428 30.300 -0.071 0.000 1.280 97 R HN 1.151 nan 8.270 nan 0.000 0.549 98 G N 2.124 110.920 108.800 -0.007 0.000 2.225 98 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.267 98 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.267 98 G C 0.201 175.107 174.900 0.010 0.000 1.024 98 G CA 0.078 45.178 45.100 0.000 0.000 0.784 98 G HN 0.294 nan 8.290 nan 0.000 0.507 99 I N 2.464 123.055 120.570 0.035 0.000 2.452 99 I HA 0.201 4.370 4.170 -0.002 0.000 0.287 99 I C -0.825 175.350 176.117 0.098 0.000 1.079 99 I CA -1.632 59.698 61.300 0.050 0.000 1.387 99 I CB 0.704 38.756 38.000 0.086 0.000 1.404 99 I HN 0.043 nan 8.210 nan 0.000 0.522 100 P HA 0.132 nan 4.420 nan 0.000 0.275 100 P C 0.341 177.739 177.300 0.163 0.000 1.228 100 P CA -0.382 62.778 63.100 0.101 0.000 0.786 100 P CB 1.384 33.130 31.700 0.078 0.000 0.927 101 A N 3.236 126.159 122.820 0.171 0.000 1.978 101 A HA -0.148 4.171 4.320 -0.002 0.000 0.220 101 A C 2.194 179.919 177.584 0.235 0.000 1.170 101 A CA 2.057 54.230 52.037 0.226 0.000 0.636 101 A CB -1.434 17.642 19.000 0.126 0.000 0.810 101 A HN 0.634 nan 8.150 nan 0.000 0.448 102 A N -0.575 122.337 122.820 0.153 0.000 2.070 102 A HA 0.141 4.459 4.320 -0.002 0.000 0.220 102 A C 2.274 179.939 177.584 0.134 0.000 1.159 102 A CA 1.686 53.802 52.037 0.132 0.000 0.656 102 A CB -1.173 17.887 19.000 0.098 0.000 0.800 102 A HN 0.736 nan 8.150 nan 0.000 0.453 103 G N -1.524 107.341 108.800 0.107 0.000 2.432 103 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.219 103 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.219 103 G C 1.380 176.275 174.900 -0.008 0.000 1.135 103 G CA 1.135 46.255 45.100 0.033 0.000 0.767 103 G HN 0.569 nan 8.290 nan 0.000 0.550 104 Y N 1.448 121.823 120.300 0.125 0.000 2.133 104 Y HA 0.023 4.572 4.550 -0.002 0.000 0.287 104 Y C 0.529 176.515 175.900 0.144 0.000 1.134 104 Y CA 1.430 59.598 58.100 0.112 0.000 1.133 104 Y CB -1.216 37.267 38.460 0.039 0.000 0.987 104 Y HN 0.206 nan 8.280 nan 0.000 0.502 105 P HA -0.200 nan 4.420 nan 0.000 0.218 105 P C 1.290 178.673 177.300 0.140 0.000 1.148 105 P CA 2.216 65.418 63.100 0.170 0.000 0.822 105 P CB -0.133 31.644 31.700 0.128 0.000 0.784 106 A N -1.141 121.760 122.820 0.136 0.000 1.902 106 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 106 A C 2.114 179.745 177.584 0.078 0.000 1.181 106 A CA 1.339 53.434 52.037 0.097 0.000 0.623 106 A CB -1.813 17.253 19.000 0.109 0.000 0.818 106 A HN 0.173 nan 8.150 nan 0.000 0.443 107 F N 0.609 120.548 119.950 -0.018 0.000 2.134 107 F HA -0.146 4.379 4.527 -0.002 0.000 0.299 107 F C 2.207 177.972 175.800 -0.058 0.000 1.097 107 F CA 1.865 59.820 58.000 -0.075 0.000 1.264 107 F CB -0.163 38.797 39.000 -0.067 0.000 1.001 107 F HN 0.032 nan 8.300 nan 0.000 0.479 108 V N 0.591 120.626 119.914 0.202 0.000 2.287 108 V HA -0.342 3.777 4.120 -0.002 0.000 0.248 108 V C 2.746 178.833 176.094 -0.012 0.000 1.053 108 V CA 1.867 64.242 62.300 0.125 0.000 1.027 108 V CB -1.552 30.378 31.823 0.178 0.000 0.646 108 V HN 0.494 nan 8.190 nan 0.000 0.447 109 A N -0.439 122.372 122.820 -0.015 0.000 1.877 109 A HA -0.222 4.096 4.320 -0.002 0.000 0.216 109 A C 2.486 179.980 177.584 -0.150 0.000 1.186 109 A CA 2.355 54.362 52.037 -0.050 0.000 0.620 109 A CB -0.757 18.230 19.000 -0.023 0.000 0.822 109 A HN 0.517 nan 8.150 nan 0.000 0.443 110 S N -0.158 115.398 115.700 -0.240 0.000 2.368 110 S HA -0.039 4.429 4.470 -0.002 0.000 0.225 110 S C 2.304 176.638 174.600 -0.444 0.000 1.030 110 S CA 1.222 59.209 58.200 -0.355 0.000 0.999 110 S CB -0.476 62.449 63.200 -0.460 0.000 0.844 110 S HN 0.802 nan 8.310 nan 0.000 0.459 111 A N 1.488 123.977 122.820 -0.552 0.000 1.873 111 A HA -0.009 4.310 4.320 -0.002 0.000 0.215 111 A C 2.081 179.492 177.584 -0.288 0.000 1.186 111 A CA 1.119 52.874 52.037 -0.470 0.000 0.616 111 A CB -0.723 17.999 19.000 -0.463 0.000 0.823 111 A HN 0.463 nan 8.150 nan 0.000 0.442 112 I N -0.625 119.827 120.570 -0.196 0.000 2.163 112 I HA -0.247 3.922 4.170 -0.002 0.000 0.243 112 I C 2.853 178.767 176.117 -0.337 0.000 1.085 112 I CA 1.627 62.822 61.300 -0.176 0.000 1.347 112 I CB -0.293 37.736 38.000 0.048 0.000 1.044 112 I HN 0.417 nan 8.210 nan 0.000 0.408 113 S N 0.419 115.946 115.700 -0.288 0.000 2.383 113 S HA -0.198 4.271 4.470 -0.002 0.000 0.229 113 S C 2.177 176.564 174.600 -0.356 0.000 1.030 113 S CA 1.470 59.476 58.200 -0.324 0.000 1.002 113 S CB -0.204 62.858 63.200 -0.232 0.000 0.829 113 S HN 0.480 nan 8.310 nan 0.000 0.467 114 A N 0.710 123.337 122.820 -0.322 0.000 1.877 114 A HA 0.004 4.323 4.320 -0.002 0.000 0.216 114 A C 2.346 179.753 177.584 -0.295 0.000 1.186 114 A CA 1.772 53.641 52.037 -0.281 0.000 0.620 114 A CB -1.051 17.789 19.000 -0.267 0.000 0.822 114 A HN 0.447 nan 8.150 nan 0.000 0.443 115 V N 0.121 119.822 119.914 -0.355 0.000 2.295 115 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 115 V C 2.649 178.470 176.094 -0.456 0.000 1.049 115 V CA 2.304 64.382 62.300 -0.371 0.000 1.024 115 V CB -0.844 30.636 31.823 -0.572 0.000 0.648 115 V HN 0.678 nan 8.190 nan 0.000 0.447 116 R N 0.366 120.373 120.500 -0.821 0.000 2.096 116 R HA -0.218 4.121 4.340 -0.002 0.000 0.240 116 R C 2.272 178.257 176.300 -0.525 0.000 1.139 116 R CA 1.915 57.346 56.100 -1.115 0.000 0.952 116 R CB -0.511 28.901 30.300 -1.480 0.000 0.854 116 R HN 0.486 nan 8.270 nan 0.000 0.436 117 A N -0.322 122.263 122.820 -0.393 0.000 1.972 117 A HA -0.129 4.189 4.320 -0.002 0.000 0.219 117 A C 2.101 179.575 177.584 -0.183 0.000 1.169 117 A CA 2.004 53.894 52.037 -0.245 0.000 0.635 117 A CB -0.624 18.252 19.000 -0.207 0.000 0.810 117 A HN 0.503 nan 8.150 nan 0.000 0.446 118 T N -0.629 113.813 114.554 -0.187 0.000 2.851 118 T HA -0.027 4.322 4.350 -0.002 0.000 0.262 118 T C 1.838 176.482 174.700 -0.093 0.000 1.043 118 T CA 1.673 63.696 62.100 -0.129 0.000 1.140 118 T CB -0.360 68.431 68.868 -0.128 0.000 0.872 118 T HN 0.650 nan 8.240 nan 0.000 0.446 119 V N -1.182 118.680 119.914 -0.087 0.000 3.590 119 V HA 0.608 4.727 4.120 -0.002 0.000 0.265 119 V C 0.883 176.972 176.094 -0.007 0.000 1.239 119 V CA 0.307 62.599 62.300 -0.013 0.000 1.117 119 V CB -1.008 30.858 31.823 0.072 0.000 0.818 119 V HN 0.604 nan 8.190 nan 0.000 0.451 120 G N -0.495 108.267 108.800 -0.064 0.000 2.907 120 G HA2 0.246 4.205 3.960 -0.002 0.000 0.686 120 G HA3 0.246 4.205 3.960 -0.002 0.000 0.686 120 G C 0.451 175.333 174.900 -0.030 0.000 1.115 120 G CA -0.325 44.745 45.100 -0.050 0.000 0.760 120 G HN 1.274 nan 8.290 nan 0.000 0.620 121 A N 1.881 124.669 122.820 -0.054 0.000 2.019 121 A HA 0.014 4.332 4.320 -0.002 0.000 0.219 121 A C 2.368 179.999 177.584 0.078 0.000 1.164 121 A CA 2.076 54.101 52.037 -0.019 0.000 0.644 121 A CB -0.211 18.761 19.000 -0.048 0.000 0.805 121 A HN 0.745 nan 8.150 nan 0.000 0.449 122 R N 0.149 120.683 120.500 0.058 0.000 2.148 122 R HA -0.085 4.254 4.340 -0.002 0.000 0.227 122 R C 1.997 178.353 176.300 0.093 0.000 1.103 122 R CA 1.536 57.675 56.100 0.065 0.000 0.983 122 R CB -0.156 30.168 30.300 0.040 0.000 0.874 122 R HN 0.700 nan 8.270 nan 0.000 0.451 123 S N -0.828 114.945 115.700 0.120 0.000 2.548 123 S HA 0.056 4.524 4.470 -0.002 0.000 0.215 123 S C 0.426 175.138 174.600 0.186 0.000 0.976 123 S CA -0.432 57.847 58.200 0.131 0.000 0.908 123 S CB -0.062 63.209 63.200 0.119 0.000 0.781 123 S HN 0.051 nan 8.310 nan 0.000 0.519 124 F N 3.291 123.269 119.950 0.046 0.000 2.410 124 F HA 0.470 4.995 4.527 -0.002 0.000 0.334 124 F C 0.113 175.974 175.800 0.100 0.000 1.134 124 F CA -0.682 57.359 58.000 0.068 0.000 1.227 124 F CB 0.774 39.774 39.000 0.000 0.000 1.194 124 F HN 0.012 nan 8.300 nan 0.000 0.571 125 D N 4.194 124.296 120.400 -0.496 0.000 2.389 125 D HA 0.159 4.797 4.640 -0.002 0.000 0.256 125 D C 0.270 176.379 176.300 -0.318 0.000 1.239 125 D CA -0.250 53.601 54.000 -0.248 0.000 0.925 125 D CB 0.302 41.019 40.800 -0.139 0.000 1.145 125 D HN 0.489 nan 8.370 nan 0.000 0.542 126 N N 2.303 120.964 118.700 -0.065 0.000 2.166 126 N HA -0.176 4.562 4.740 -0.002 0.000 0.186 126 N C 1.053 176.615 175.510 0.087 0.000 1.019 126 N CA 0.893 54.011 53.050 0.113 0.000 0.856 126 N CB 0.242 38.851 38.487 0.204 0.000 0.993 126 N HN 0.534 nan 8.380 nan 0.000 0.426 127 D N 0.836 121.255 120.400 0.032 0.000 2.097 127 D HA -0.045 4.593 4.640 -0.002 0.000 0.195 127 D C 1.878 178.172 176.300 -0.011 0.000 0.989 127 D CA 1.407 55.417 54.000 0.017 0.000 0.827 127 D CB -0.099 40.701 40.800 -0.001 0.000 0.966 127 D HN 0.205 nan 8.370 nan 0.000 0.456 128 A N -0.342 122.442 122.820 -0.060 0.000 1.883 128 A HA -0.148 4.170 4.320 -0.002 0.000 0.217 128 A C 2.216 179.690 177.584 -0.184 0.000 1.186 128 A CA 1.571 53.520 52.037 -0.147 0.000 0.624 128 A CB -1.465 17.404 19.000 -0.218 0.000 0.822 128 A HN 0.489 nan 8.150 nan 0.000 0.444 129 W N 0.442 121.649 121.300 -0.155 0.000 2.358 129 W HA -0.123 4.536 4.660 -0.002 0.000 0.303 129 W C 2.410 178.914 176.519 -0.025 0.000 1.208 129 W CA 1.336 58.630 57.345 -0.085 0.000 1.274 129 W CB -0.291 29.128 29.460 -0.069 0.000 1.138 129 W HN 0.354 nan 8.180 nan 0.000 0.515 130 N N -0.271 118.545 118.700 0.192 0.000 2.120 130 N HA -0.145 4.594 4.740 -0.002 0.000 0.188 130 N C 1.708 177.251 175.510 0.054 0.000 1.024 130 N CA 1.865 54.991 53.050 0.126 0.000 0.852 130 N CB -0.688 37.861 38.487 0.102 0.000 1.003 130 N HN 0.047 nan 8.380 nan 0.000 0.424 131 S N 0.473 116.177 115.700 0.007 0.000 2.356 131 S HA -0.100 4.369 4.470 -0.002 0.000 0.223 131 S C 2.335 176.902 174.600 -0.054 0.000 1.032 131 S CA 0.871 59.054 58.200 -0.028 0.000 1.005 131 S CB -0.242 62.928 63.200 -0.050 0.000 0.867 131 S HN 0.453 nan 8.310 nan 0.000 0.449 132 c N 1.292 119.833 118.600 -0.099 0.000 2.475 132 c HA 0.145 4.714 4.570 -0.002 0.000 0.279 132 c C 2.687 176.722 174.090 -0.092 0.000 1.322 132 c CA 0.266 56.509 56.329 -0.143 0.000 1.734 132 c CB -1.054 41.292 42.510 -0.274 0.000 2.005 132 c HN 0.509 nan 8.230 nan 0.000 0.495 133 M N 1.556 121.146 119.600 -0.016 0.000 2.159 133 M HA -0.077 4.401 4.480 -0.002 0.000 0.263 133 M C 1.731 178.052 176.300 0.036 0.000 1.063 133 M CA 1.441 56.771 55.300 0.051 0.000 1.110 133 M CB -1.447 31.252 32.600 0.166 0.000 1.374 133 M HN 0.415 nan 8.290 nan 0.000 0.411 134 N N 0.379 119.095 118.700 0.027 0.000 2.244 134 N HA -0.179 4.560 4.740 -0.002 0.000 0.183 134 N C 1.657 177.152 175.510 -0.024 0.000 1.016 134 N CA 0.978 54.036 53.050 0.013 0.000 0.866 134 N CB -0.403 38.093 38.487 0.015 0.000 0.980 134 N HN 0.525 nan 8.380 nan 0.000 0.430 135 Q N 0.535 120.310 119.800 -0.042 0.000 2.084 135 Q HA -0.047 4.292 4.340 -0.002 0.000 0.202 135 Q C 1.928 177.886 176.000 -0.070 0.000 0.978 135 Q CA 1.136 56.903 55.803 -0.060 0.000 0.844 135 Q CB -0.040 28.655 28.738 -0.072 0.000 0.898 135 Q HN 0.343 nan 8.270 nan 0.000 0.426 136 I N 0.403 120.931 120.570 -0.069 0.000 2.163 136 I HA -0.237 3.932 4.170 -0.002 0.000 0.240 136 I C 2.373 178.438 176.117 -0.086 0.000 1.081 136 I CA 1.291 62.544 61.300 -0.078 0.000 1.353 136 I CB -0.416 37.538 38.000 -0.077 0.000 1.054 136 I HN 0.264 nan 8.210 nan 0.000 0.407 137 V N -1.172 118.707 119.914 -0.058 0.000 2.626 137 V HA -0.157 3.962 4.120 -0.002 0.000 0.252 137 V C 2.480 178.441 176.094 -0.222 0.000 1.067 137 V CA 1.727 63.965 62.300 -0.104 0.000 1.081 137 V CB -1.110 30.740 31.823 0.045 0.000 0.686 137 V HN 0.530 nan 8.190 nan 0.000 0.468 138 S N 1.311 116.925 115.700 -0.144 0.000 2.423 138 S HA 0.033 4.502 4.470 -0.002 0.000 0.231 138 S C 1.965 176.471 174.600 -0.157 0.000 1.014 138 S CA 1.210 59.320 58.200 -0.150 0.000 0.965 138 S CB -0.818 62.327 63.200 -0.092 0.000 0.785 138 S HN 0.770 nan 8.310 nan 0.000 0.495 139 G N 1.244 109.959 108.800 -0.141 0.000 2.464 139 G HA2 0.180 4.138 3.960 -0.002 0.000 0.217 139 G HA3 0.180 4.138 3.960 -0.002 0.000 0.217 139 G C 1.341 176.150 174.900 -0.151 0.000 1.138 139 G CA 0.543 45.569 45.100 -0.122 0.000 0.793 139 G HN 0.574 nan 8.290 nan 0.000 0.539 140 I N 1.249 121.685 120.570 -0.223 0.000 2.494 140 I HA 0.050 4.219 4.170 -0.002 0.000 0.250 140 I C 1.487 177.389 176.117 -0.358 0.000 1.112 140 I CA 0.317 61.460 61.300 -0.261 0.000 1.438 140 I CB -0.127 37.686 38.000 -0.311 0.000 1.111 140 I HN 0.155 nan 8.210 nan 0.000 0.431 141 S N 1.316 116.626 115.700 -0.651 0.000 2.565 141 S HA 0.445 4.913 4.470 -0.002 0.000 0.274 141 S C 0.596 174.996 174.600 -0.333 0.000 1.309 141 S CA -0.429 57.289 58.200 -0.803 0.000 1.043 141 S CB 1.157 63.505 63.200 -1.421 0.000 0.939 141 S HN 0.283 nan 8.310 nan 0.000 0.504 142 G N 0.000 108.696 108.800 -0.173 0.000 5.446 142 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 142 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 142 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 142 G HN 0.000 nan 8.290 nan 0.000 0.925