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 2z4n_1_6 DATA FIRST_RESID 1 DATA SEQUENCE MTLKELYAET RSHMQKSLEV LEHNLAGLRT GRANPALLLH LKVEYYGAHV DATA SEQUENCE PLNQIATVTA PDPRTLVVQS WDQNALKAIE KAIRDSDLGL NPSNKGDALY DATA SEQUENCE INIPPLTEER RKDLVRAVRQ YAEEGRVAIR NIRREALDKL KKLAKELHLS DATA SEQUENCE EDETKRAEAE IQKITDEFIA KADQLAEKKE QEILG 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 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.069 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 T N 0.956 115.438 114.554 -0.120 0.000 3.012 2 T HA 0.390 4.740 4.350 0.000 0.000 0.330 2 T C 0.028 174.572 174.700 -0.260 0.000 1.321 2 T CA -0.730 61.279 62.100 -0.152 0.000 1.067 2 T CB 1.647 70.440 68.868 -0.124 0.000 1.235 2 T HN 0.566 nan 8.240 nan 0.000 0.479 3 L N 2.054 123.081 121.223 -0.328 0.000 2.030 3 L HA -0.203 4.137 4.340 0.000 0.000 0.222 3 L C 2.737 178.955 176.870 -1.087 0.000 1.082 3 L CA 1.921 56.354 54.840 -0.678 0.000 0.785 3 L CB -0.485 41.255 42.059 -0.530 0.000 0.895 3 L HN 0.671 nan 8.230 nan 0.000 0.439 4 K N 0.229 120.268 120.400 -0.602 0.000 1.991 4 K HA -0.220 4.100 4.320 0.000 0.000 0.212 4 K C 1.902 178.365 176.600 -0.228 0.000 1.049 4 K CA 2.075 58.151 56.287 -0.352 0.000 0.932 4 K CB -0.312 32.105 32.500 -0.138 0.000 0.717 4 K HN 0.499 nan 8.250 nan 0.000 0.441 5 E N 1.136 121.227 120.200 -0.181 0.000 2.130 5 E HA -0.212 4.139 4.350 0.000 0.000 0.196 5 E C 2.160 178.695 176.600 -0.107 0.000 0.998 5 E CA 1.029 57.365 56.400 -0.108 0.000 0.806 5 E CB -0.200 29.446 29.700 -0.091 0.000 0.738 5 E HN 0.335 nan 8.360 nan 0.000 0.459 6 L N 0.350 121.467 121.223 -0.175 0.000 1.973 6 L HA -0.215 4.125 4.340 0.000 0.000 0.208 6 L C 2.432 179.302 176.870 0.000 0.000 1.073 6 L CA 1.504 56.274 54.840 -0.117 0.000 0.746 6 L CB -0.415 41.557 42.059 -0.144 0.000 0.891 6 L HN 0.115 nan 8.230 nan 0.000 0.433 7 Y N 0.437 120.695 120.300 -0.070 0.000 2.062 7 Y HA -0.335 4.215 4.550 0.000 0.000 0.276 7 Y C 2.799 178.653 175.900 -0.076 0.000 1.189 7 Y CA 1.057 59.116 58.100 -0.069 0.000 1.130 7 Y CB -1.758 36.679 38.460 -0.040 0.000 0.959 7 Y HN 0.326 nan 8.280 nan 0.000 0.499 8 A N -0.040 122.847 122.820 0.112 0.000 1.892 8 A HA -0.271 4.049 4.320 0.000 0.000 0.218 8 A C 2.352 179.938 177.584 0.004 0.000 1.188 8 A CA 2.048 54.115 52.037 0.049 0.000 0.631 8 A CB -0.809 18.210 19.000 0.031 0.000 0.822 8 A HN 0.522 nan 8.150 nan 0.000 0.447 9 E N -0.435 119.744 120.200 -0.035 0.000 2.038 9 E HA -0.187 4.163 4.350 0.000 0.000 0.195 9 E C 2.069 178.518 176.600 -0.252 0.000 1.000 9 E CA 2.002 58.342 56.400 -0.099 0.000 0.803 9 E CB -0.407 29.206 29.700 -0.146 0.000 0.750 9 E HN 0.561 nan 8.360 nan 0.000 0.448 10 T N 1.340 115.745 114.554 -0.248 0.000 2.652 10 T HA -0.196 4.154 4.350 0.000 0.000 0.267 10 T C 1.979 176.533 174.700 -0.244 0.000 1.039 10 T CA 1.555 63.485 62.100 -0.285 0.000 1.153 10 T CB -0.387 68.385 68.868 -0.160 0.000 0.863 10 T HN 0.203 nan 8.240 nan 0.000 0.428 11 R N 0.777 121.159 120.500 -0.197 0.000 2.113 11 R HA -0.198 4.142 4.340 0.000 0.000 0.244 11 R C 2.814 178.980 176.300 -0.224 0.000 1.142 11 R CA 2.062 57.991 56.100 -0.284 0.000 0.953 11 R CB -0.650 29.608 30.300 -0.071 0.000 0.860 11 R HN 0.479 nan 8.270 nan 0.000 0.438 12 S N -0.098 115.584 115.700 -0.030 0.000 2.365 12 S HA -0.241 4.229 4.470 0.000 0.000 0.221 12 S C 1.804 176.473 174.600 0.115 0.000 1.037 12 S CA 1.863 60.115 58.200 0.086 0.000 1.060 12 S CB -0.598 62.705 63.200 0.173 0.000 0.974 12 S HN 0.539 nan 8.310 nan 0.000 0.427 13 H N 1.704 120.719 119.070 -0.092 0.000 2.321 13 H HA -0.083 4.473 4.556 0.000 0.000 0.295 13 H C 2.274 177.539 175.328 -0.104 0.000 1.102 13 H CA 2.174 58.174 56.048 -0.079 0.000 1.266 13 H CB -0.810 28.906 29.762 -0.076 0.000 1.363 13 H HN 0.487 nan 8.280 nan 0.000 0.492 14 M N -0.331 119.201 119.600 -0.113 0.000 2.149 14 M HA -0.205 4.275 4.480 0.000 0.000 0.261 14 M C 2.310 178.636 176.300 0.043 0.000 1.064 14 M CA 1.659 56.811 55.300 -0.248 0.000 1.102 14 M CB -0.271 31.767 32.600 -0.937 0.000 1.369 14 M HN 0.166 nan 8.290 nan 0.000 0.408 15 Q N 1.175 121.039 119.800 0.107 0.000 2.084 15 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 15 Q C 1.754 177.874 176.000 0.199 0.000 0.978 15 Q CA 1.832 57.880 55.803 0.407 0.000 0.844 15 Q CB -0.065 28.851 28.738 0.296 0.000 0.898 15 Q HN 0.217 nan 8.270 nan 0.000 0.426 16 K N -0.352 120.108 120.400 0.100 0.000 1.977 16 K HA -0.091 4.229 4.320 0.000 0.000 0.218 16 K C 2.259 178.893 176.600 0.056 0.000 1.051 16 K CA 1.761 58.076 56.287 0.046 0.000 0.953 16 K CB -1.121 31.370 32.500 -0.016 0.000 0.727 16 K HN 0.075 nan 8.250 nan 0.000 0.445 17 S N 0.399 116.133 115.700 0.057 0.000 2.389 17 S HA -0.191 4.279 4.470 0.000 0.000 0.231 17 S C 1.752 176.400 174.600 0.080 0.000 1.052 17 S CA 1.372 59.608 58.200 0.060 0.000 1.053 17 S CB -0.390 62.851 63.200 0.069 0.000 0.886 17 S HN 0.150 nan 8.310 nan 0.000 0.456 18 L N 1.640 122.943 121.223 0.133 0.000 1.955 18 L HA -0.138 4.202 4.340 0.000 0.000 0.213 18 L C 2.271 179.179 176.870 0.063 0.000 1.072 18 L CA 1.919 56.830 54.840 0.117 0.000 0.755 18 L CB -0.988 41.177 42.059 0.177 0.000 0.888 18 L HN 0.332 nan 8.230 nan 0.000 0.432 19 E N -1.210 119.031 120.200 0.068 0.000 2.187 19 E HA -0.248 4.102 4.350 0.000 0.000 0.199 19 E C 2.098 178.724 176.600 0.043 0.000 1.004 19 E CA 1.545 57.974 56.400 0.048 0.000 0.813 19 E CB -0.258 29.472 29.700 0.051 0.000 0.736 19 E HN 0.383 nan 8.360 nan 0.000 0.468 20 V N 1.305 121.237 119.914 0.029 0.000 2.255 20 V HA -0.275 3.845 4.120 0.000 0.000 0.247 20 V C 2.297 178.390 176.094 -0.001 0.000 1.051 20 V CA 1.647 63.949 62.300 0.004 0.000 1.018 20 V CB -0.574 31.245 31.823 -0.006 0.000 0.641 20 V HN 0.235 nan 8.190 nan 0.000 0.445 21 L N 0.881 122.100 121.223 -0.007 0.000 1.990 21 L HA -0.246 4.094 4.340 0.000 0.000 0.213 21 L C 2.550 179.379 176.870 -0.069 0.000 1.072 21 L CA 2.154 56.965 54.840 -0.048 0.000 0.755 21 L CB -1.074 40.980 42.059 -0.008 0.000 0.889 21 L HN 0.479 nan 8.230 nan 0.000 0.432 22 E N -1.517 118.667 120.200 -0.026 0.000 2.136 22 E HA -0.339 4.011 4.350 0.000 0.000 0.202 22 E C 2.132 178.700 176.600 -0.055 0.000 1.019 22 E CA 1.555 57.933 56.400 -0.037 0.000 0.819 22 E CB -0.606 29.086 29.700 -0.014 0.000 0.739 22 E HN 0.670 nan 8.360 nan 0.000 0.458 23 H N 1.436 120.437 119.070 -0.114 0.000 2.256 23 H HA -0.098 4.458 4.556 0.000 0.000 0.299 23 H C 1.827 177.031 175.328 -0.206 0.000 1.071 23 H CA 2.228 58.199 56.048 -0.127 0.000 1.280 23 H CB -0.037 29.662 29.762 -0.104 0.000 1.370 23 H HN 0.161 nan 8.280 nan 0.000 0.490 24 N N 0.697 119.304 118.700 -0.155 0.000 2.021 24 N HA -0.182 4.558 4.740 0.000 0.000 0.198 24 N C 2.376 177.595 175.510 -0.485 0.000 1.041 24 N CA 1.547 54.245 53.050 -0.586 0.000 0.862 24 N CB -0.458 37.214 38.487 -1.358 0.000 1.048 24 N HN 0.215 nan 8.380 nan 0.000 0.427 25 L N 0.451 121.469 121.223 -0.342 0.000 1.997 25 L HA -0.276 4.064 4.340 0.000 0.000 0.216 25 L C 2.564 179.362 176.870 -0.121 0.000 1.074 25 L CA 1.564 56.303 54.840 -0.169 0.000 0.763 25 L CB -0.701 41.297 42.059 -0.102 0.000 0.890 25 L HN 0.325 nan 8.230 nan 0.000 0.434 26 A N -0.025 122.711 122.820 -0.139 0.000 1.877 26 A HA -0.131 4.189 4.320 0.000 0.000 0.216 26 A C 2.011 179.517 177.584 -0.129 0.000 1.186 26 A CA 1.576 53.535 52.037 -0.130 0.000 0.620 26 A CB -1.222 17.681 19.000 -0.161 0.000 0.822 26 A HN 0.477 nan 8.150 nan 0.000 0.443 27 G N -0.483 108.217 108.800 -0.165 0.000 3.318 27 G HA2 0.378 4.338 3.960 0.000 0.000 0.230 27 G HA3 0.378 4.338 3.960 0.000 0.000 0.230 27 G C -0.006 174.871 174.900 -0.039 0.000 1.317 27 G CA -0.134 44.895 45.100 -0.119 0.000 1.197 27 G HN 0.351 nan 8.290 nan 0.000 0.514 28 L N 0.689 121.898 121.223 -0.024 0.000 2.319 28 L HA 0.392 4.732 4.340 0.000 0.000 0.281 28 L C 0.792 177.666 176.870 0.007 0.000 1.005 28 L CA -1.246 53.608 54.840 0.023 0.000 0.828 28 L CB 1.711 43.809 42.059 0.064 0.000 1.227 28 L HN 0.196 nan 8.230 nan 0.000 0.415 29 R N 2.226 122.732 120.500 0.010 0.000 2.481 29 R HA -0.035 4.305 4.340 0.000 0.000 0.291 29 R C -0.010 176.290 176.300 0.001 0.000 0.934 29 R CA 0.817 56.917 56.100 0.001 0.000 1.116 29 R CB 0.443 30.747 30.300 0.005 0.000 0.895 29 R HN 0.844 nan 8.270 nan 0.000 0.410 30 T N 1.421 115.970 114.554 -0.007 0.000 3.564 30 T HA 0.251 4.601 4.350 0.000 0.000 0.266 30 T C 1.437 176.132 174.700 -0.008 0.000 1.106 30 T CA 0.095 62.191 62.100 -0.007 0.000 1.134 30 T CB -0.377 68.483 68.868 -0.014 0.000 2.476 30 T HN 0.545 nan 8.240 nan 0.000 0.471 31 G N -0.074 108.719 108.800 -0.011 0.000 3.262 31 G HA2 0.135 4.095 3.960 0.000 0.000 0.222 31 G HA3 0.135 4.095 3.960 0.000 0.000 0.222 31 G C 0.531 175.422 174.900 -0.014 0.000 1.269 31 G CA -0.353 44.740 45.100 -0.012 0.000 1.032 31 G HN 0.739 nan 8.290 nan 0.000 0.502 32 R N -1.696 118.796 120.500 -0.014 0.000 3.387 32 R HA -0.273 4.067 4.340 0.000 0.000 0.254 32 R C 1.104 177.390 176.300 -0.023 0.000 1.006 32 R CA 0.505 56.596 56.100 -0.016 0.000 0.677 32 R CB -1.318 28.975 30.300 -0.012 0.000 1.063 32 R HN 0.487 nan 8.270 nan 0.000 0.453 33 A N -0.264 122.540 122.820 -0.027 0.000 2.603 33 A HA 0.217 4.537 4.320 0.000 0.000 0.277 33 A C -0.322 177.239 177.584 -0.039 0.000 1.158 33 A CA -0.456 51.559 52.037 -0.035 0.000 0.962 33 A CB 0.374 19.353 19.000 -0.034 0.000 1.189 33 A HN 0.279 nan 8.150 nan 0.000 0.552 34 N N 1.091 119.770 118.700 -0.034 0.000 2.473 34 N HA 0.409 5.149 4.740 0.000 0.000 0.291 34 N C -2.079 173.409 175.510 -0.037 0.000 1.083 34 N CA -1.848 51.180 53.050 -0.036 0.000 0.951 34 N CB 1.362 39.830 38.487 -0.031 0.000 1.164 34 N HN 0.015 nan 8.380 nan 0.000 0.480 35 P HA 0.058 nan 4.420 nan 0.000 0.249 35 P C 0.447 177.732 177.300 -0.025 0.000 1.229 35 P CA 0.277 63.354 63.100 -0.039 0.000 0.788 35 P CB 0.305 31.977 31.700 -0.047 0.000 1.072 36 A N 1.012 123.818 122.820 -0.024 0.000 1.908 36 A HA -0.181 4.139 4.320 0.000 0.000 0.218 36 A C 2.086 179.666 177.584 -0.006 0.000 1.181 36 A CA 1.379 53.405 52.037 -0.019 0.000 0.627 36 A CB -1.607 17.373 19.000 -0.032 0.000 0.818 36 A HN 0.199 nan 8.150 nan 0.000 0.445 37 L N -0.654 120.563 121.223 -0.009 0.000 2.261 37 L HA 0.002 4.342 4.340 0.000 0.000 0.216 37 L C 0.638 177.516 176.870 0.014 0.000 1.114 37 L CA 1.398 56.239 54.840 0.001 0.000 0.777 37 L CB -0.318 41.738 42.059 -0.004 0.000 0.910 37 L HN 0.378 nan 8.230 nan 0.000 0.440 38 L N 0.601 121.827 121.223 0.005 0.000 2.506 38 L HA 0.275 4.615 4.340 0.000 0.000 0.247 38 L C -0.354 176.523 176.870 0.011 0.000 1.141 38 L CA -0.217 54.627 54.840 0.006 0.000 0.973 38 L CB 0.294 42.344 42.059 -0.014 0.000 1.319 38 L HN 0.228 nan 8.230 nan 0.000 0.455 39 L N -2.822 118.427 121.223 0.042 0.000 4.496 39 L HA 0.252 4.592 4.340 0.000 0.000 0.451 39 L C 0.326 177.258 176.870 0.103 0.000 1.083 39 L CA 0.265 55.135 54.840 0.051 0.000 1.633 39 L CB -0.536 41.548 42.059 0.041 0.000 1.550 39 L HN 0.273 nan 8.230 nan 0.000 0.593 40 H N 0.421 119.493 119.070 0.002 0.000 2.237 40 H HA 0.395 4.951 4.556 0.000 0.000 0.187 40 H C 0.153 175.491 175.328 0.016 0.000 0.879 40 H CA 0.545 56.600 56.048 0.012 0.000 0.932 40 H CB 0.490 30.261 29.762 0.015 0.000 1.159 40 H HN 0.163 nan 8.280 nan 0.000 0.388 41 L N 3.800 125.108 121.223 0.142 0.000 3.184 41 L HA -0.183 4.157 4.340 0.000 0.000 0.355 41 L C 0.945 177.807 176.870 -0.014 0.000 1.167 41 L CA 0.924 55.817 54.840 0.088 0.000 0.816 41 L CB -0.084 42.010 42.059 0.059 0.000 1.165 41 L HN 0.159 nan 8.230 nan 0.000 0.603 42 K N 2.911 123.317 120.400 0.011 0.000 2.652 42 K HA 0.076 4.396 4.320 0.000 0.000 0.239 42 K C -0.485 176.159 176.600 0.074 0.000 1.235 42 K CA -0.178 56.120 56.287 0.017 0.000 1.191 42 K CB -0.315 32.212 32.500 0.046 0.000 1.348 42 K HN 0.406 nan 8.250 nan 0.000 0.239 43 V N 2.828 122.757 119.914 0.025 0.000 2.416 43 V HA -0.076 4.044 4.120 0.000 0.000 0.267 43 V C 0.957 177.082 176.094 0.052 0.000 1.007 43 V CA 0.264 62.577 62.300 0.022 0.000 1.102 43 V CB -0.010 31.783 31.823 -0.050 0.000 1.035 43 V HN 0.443 nan 8.190 nan 0.000 0.473 44 E N 5.250 125.504 120.200 0.089 0.000 2.406 44 E HA -0.079 4.271 4.350 0.000 0.000 0.247 44 E C -0.907 175.715 176.600 0.036 0.000 1.160 44 E CA 0.269 56.662 56.400 -0.011 0.000 0.950 44 E CB 0.000 29.691 29.700 -0.016 0.000 0.993 44 E HN 0.686 nan 8.360 nan 0.000 0.472 45 Y N 5.273 125.472 120.300 -0.169 0.000 2.417 45 Y HA 0.103 4.653 4.550 0.000 0.000 0.336 45 Y C -0.310 175.508 175.900 -0.137 0.000 0.961 45 Y CA -0.878 57.080 58.100 -0.236 0.000 1.215 45 Y CB 0.408 38.701 38.460 -0.279 0.000 1.120 45 Y HN 0.504 nan 8.280 nan 0.000 0.499 46 Y N 4.229 124.409 120.300 -0.200 0.000 2.988 46 Y HA -0.336 4.214 4.550 0.000 0.000 0.193 46 Y C 1.451 177.239 175.900 -0.186 0.000 1.388 46 Y CA 0.286 58.235 58.100 -0.252 0.000 0.904 46 Y CB -1.266 36.945 38.460 -0.415 0.000 1.297 46 Y HN 1.083 nan 8.280 nan 0.000 0.432 47 G N -0.469 108.310 108.800 -0.034 0.000 2.228 47 G HA2 -0.230 3.730 3.960 0.000 0.000 0.270 47 G HA3 -0.230 3.730 3.960 0.000 0.000 0.270 47 G C 0.147 174.934 174.900 -0.188 0.000 0.976 47 G CA 0.232 45.263 45.100 -0.115 0.000 0.636 47 G HN 1.582 nan 8.290 nan 0.000 0.542 48 A N 0.993 123.722 122.820 -0.152 0.000 2.316 48 A HA 0.626 4.946 4.320 0.000 0.000 0.324 48 A C 0.279 177.813 177.584 -0.084 0.000 1.375 48 A CA -0.564 51.423 52.037 -0.082 0.000 0.882 48 A CB 0.199 19.200 19.000 0.003 0.000 1.152 48 A HN 0.467 nan 8.150 nan 0.000 0.512 49 H N 3.065 122.164 119.070 0.049 0.000 3.460 49 H HA 0.162 4.718 4.556 0.000 0.000 0.238 49 H C 0.484 175.817 175.328 0.007 0.000 1.752 49 H CA 0.321 56.389 56.048 0.033 0.000 1.503 49 H CB -0.717 29.058 29.762 0.023 0.000 1.830 49 H HN 0.508 nan 8.280 nan 0.000 0.614 50 V N 0.900 120.862 119.914 0.080 0.000 2.686 50 V HA 0.308 4.428 4.120 0.000 0.000 0.295 50 V C -1.882 174.187 176.094 -0.043 0.000 1.057 50 V CA -2.189 60.125 62.300 0.023 0.000 1.012 50 V CB 1.806 33.650 31.823 0.036 0.000 1.006 50 V HN 0.263 nan 8.190 nan 0.000 0.477 51 P HA 0.059 nan 4.420 nan 0.000 0.286 51 P C 0.262 177.496 177.300 -0.111 0.000 1.278 51 P CA -0.068 62.910 63.100 -0.202 0.000 0.785 51 P CB 1.061 32.575 31.700 -0.310 0.000 1.269 52 L N -0.863 120.311 121.223 -0.082 0.000 2.858 52 L HA 0.170 4.510 4.340 0.000 0.000 0.251 52 L C 1.733 178.606 176.870 0.004 0.000 1.149 52 L CA 0.320 55.137 54.840 -0.038 0.000 0.955 52 L CB -0.558 41.488 42.059 -0.022 0.000 1.289 52 L HN 0.260 nan 8.230 nan 0.000 0.542 53 N N -1.712 116.999 118.700 0.018 0.000 2.521 53 N HA -0.164 4.576 4.740 0.000 0.000 0.188 53 N C 1.157 176.708 175.510 0.069 0.000 1.146 53 N CA 0.881 53.961 53.050 0.051 0.000 0.893 53 N CB 0.192 38.715 38.487 0.060 0.000 0.975 53 N HN 0.435 nan 8.380 nan 0.000 0.451 54 Q N -0.555 119.276 119.800 0.052 0.000 2.599 54 Q HA 0.242 4.582 4.340 0.000 0.000 0.229 54 Q C 1.663 177.709 176.000 0.077 0.000 0.800 54 Q CA -0.385 55.455 55.803 0.061 0.000 0.937 54 Q CB -0.482 28.264 28.738 0.013 0.000 1.285 54 Q HN 0.129 nan 8.270 nan 0.000 0.600 55 I N 1.162 121.741 120.570 0.015 0.000 2.264 55 I HA -0.041 4.129 4.170 0.000 0.000 0.248 55 I C 0.630 176.779 176.117 0.053 0.000 1.111 55 I CA 1.262 62.544 61.300 -0.030 0.000 1.382 55 I CB -0.428 37.461 38.000 -0.185 0.000 1.060 55 I HN 0.376 nan 8.210 nan 0.000 0.418 56 A N -1.621 121.239 122.820 0.067 0.000 2.548 56 A HA 0.866 5.186 4.320 0.000 0.000 0.262 56 A C -0.542 177.090 177.584 0.079 0.000 1.271 56 A CA -0.016 52.058 52.037 0.062 0.000 0.839 56 A CB 0.883 19.858 19.000 -0.042 0.000 1.381 56 A HN 0.143 nan 8.150 nan 0.000 0.468 57 T N -0.277 114.237 114.554 -0.066 0.000 3.435 57 T HA 0.522 4.872 4.350 0.000 0.000 0.344 57 T C -1.387 173.232 174.700 -0.136 0.000 1.211 57 T CA -0.354 61.680 62.100 -0.111 0.000 1.104 57 T CB 1.008 69.690 68.868 -0.309 0.000 1.196 57 T HN 0.814 nan 8.240 nan 0.000 0.471 58 V N 2.037 121.898 119.914 -0.087 0.000 2.735 58 V HA 0.885 5.005 4.120 0.000 0.000 0.310 58 V C 0.128 176.173 176.094 -0.082 0.000 1.061 58 V CA -0.610 61.638 62.300 -0.086 0.000 0.913 58 V CB 2.240 34.028 31.823 -0.059 0.000 1.005 58 V HN 0.968 nan 8.190 nan 0.000 0.428 59 T N 1.716 116.214 114.554 -0.094 0.000 2.888 59 T HA 0.744 5.094 4.350 0.000 0.000 0.288 59 T C -0.650 173.998 174.700 -0.088 0.000 1.063 59 T CA 0.013 62.062 62.100 -0.085 0.000 1.010 59 T CB 1.779 70.591 68.868 -0.093 0.000 1.214 59 T HN 1.006 nan 8.240 nan 0.000 0.533 60 A N 3.053 125.827 122.820 -0.077 0.000 2.838 60 A HA 0.570 4.890 4.320 0.000 0.000 0.337 60 A C -1.800 175.733 177.584 -0.085 0.000 1.383 60 A CA -1.247 50.743 52.037 -0.077 0.000 0.985 60 A CB -0.085 18.880 19.000 -0.058 0.000 1.157 60 A HN 0.655 nan 8.150 nan 0.000 0.497 61 P HA -0.117 nan 4.420 nan 0.000 0.215 61 P C 0.017 177.265 177.300 -0.088 0.000 1.157 61 P CA 2.012 65.042 63.100 -0.117 0.000 0.874 61 P CB 0.114 31.701 31.700 -0.188 0.000 0.790 62 D N -7.127 113.221 120.400 -0.087 0.000 2.807 62 D HA 0.036 4.676 4.640 0.000 0.000 0.279 62 D C -2.853 173.411 176.300 -0.059 0.000 1.247 62 D CA -1.380 52.582 54.000 -0.063 0.000 0.749 62 D CB 0.080 40.847 40.800 -0.055 0.000 1.264 62 D HN -0.205 nan 8.370 nan 0.000 0.421 63 P HA -0.037 nan 4.420 nan 0.000 0.231 63 P C 0.418 177.695 177.300 -0.037 0.000 1.154 63 P CA 1.182 64.260 63.100 -0.037 0.000 0.762 63 P CB 0.141 31.824 31.700 -0.027 0.000 0.790 64 R N -2.628 117.845 120.500 -0.044 0.000 2.476 64 R HA 0.306 4.646 4.340 0.000 0.000 0.276 64 R C 0.128 176.393 176.300 -0.058 0.000 0.941 64 R CA 0.328 56.405 56.100 -0.039 0.000 1.088 64 R CB 0.059 30.343 30.300 -0.027 0.000 1.216 64 R HN 0.034 nan 8.270 nan 0.000 0.533 65 T N -0.591 113.908 114.554 -0.091 0.000 2.802 65 T HA 0.551 4.901 4.350 0.000 0.000 0.311 65 T C -1.819 172.779 174.700 -0.171 0.000 1.405 65 T CA -0.632 61.378 62.100 -0.149 0.000 1.016 65 T CB 2.052 70.776 68.868 -0.239 0.000 1.352 65 T HN -0.126 nan 8.240 nan 0.000 0.498 66 L N 2.175 123.274 121.223 -0.207 0.000 2.543 66 L HA 0.700 5.040 4.340 0.000 0.000 0.265 66 L C -0.987 175.759 176.870 -0.207 0.000 0.945 66 L CA -0.620 54.116 54.840 -0.173 0.000 0.869 66 L CB 1.919 43.917 42.059 -0.101 0.000 1.294 66 L HN 0.726 nan 8.230 nan 0.000 0.405 67 V N 2.061 121.850 119.914 -0.208 0.000 2.630 67 V HA 0.800 4.920 4.120 0.000 0.000 0.305 67 V C -0.618 175.416 176.094 -0.101 0.000 1.046 67 V CA -0.744 61.460 62.300 -0.160 0.000 0.934 67 V CB 1.866 33.583 31.823 -0.177 0.000 1.003 67 V HN 0.382 nan 8.190 nan 0.000 0.451 68 V N 4.297 124.171 119.914 -0.066 0.000 2.257 68 V HA 0.311 4.432 4.120 0.000 0.000 0.269 68 V C 0.744 176.762 176.094 -0.127 0.000 1.040 68 V CA -0.176 62.071 62.300 -0.088 0.000 0.813 68 V CB 0.558 32.346 31.823 -0.060 0.000 1.065 68 V HN 0.989 nan 8.190 nan 0.000 0.457 69 Q N 1.250 120.927 119.800 -0.206 0.000 2.294 69 Q HA 0.014 4.354 4.340 0.000 0.000 0.207 69 Q C 1.062 176.782 176.000 -0.467 0.000 0.887 69 Q CA 0.001 55.611 55.803 -0.321 0.000 0.987 69 Q CB 0.147 28.632 28.738 -0.423 0.000 1.101 69 Q HN 0.663 nan 8.270 nan 0.000 0.447 70 S N 0.674 116.217 115.700 -0.262 0.000 2.643 70 S HA -0.050 4.420 4.470 0.000 0.000 0.329 70 S C 0.659 175.225 174.600 -0.056 0.000 1.193 70 S CA -0.453 57.651 58.200 -0.159 0.000 1.293 70 S CB -0.083 63.078 63.200 -0.066 0.000 1.205 70 S HN 0.410 nan 8.310 nan 0.000 0.550 71 W N 3.054 124.338 121.300 -0.026 0.000 2.290 71 W HA -0.146 4.514 4.660 0.000 0.000 0.328 71 W C 1.167 177.678 176.519 -0.012 0.000 1.272 71 W CA 0.696 58.033 57.345 -0.013 0.000 1.262 71 W CB -1.259 28.195 29.460 -0.009 0.000 1.151 71 W HN 0.482 nan 8.180 nan 0.000 0.473 72 D N 1.285 121.866 120.400 0.301 0.000 2.401 72 D HA -0.033 4.607 4.640 0.000 0.000 0.254 72 D C 1.279 177.628 176.300 0.081 0.000 1.192 72 D CA 0.310 54.399 54.000 0.149 0.000 0.885 72 D CB 1.216 42.073 40.800 0.095 0.000 1.147 72 D HN 0.378 nan 8.370 nan 0.000 0.478 73 Q N 3.282 123.136 119.800 0.088 0.000 2.163 73 Q HA -0.063 4.277 4.340 0.000 0.000 0.198 73 Q C 1.266 177.312 176.000 0.076 0.000 0.954 73 Q CA 0.964 56.806 55.803 0.065 0.000 0.851 73 Q CB -0.256 28.523 28.738 0.068 0.000 0.928 73 Q HN 0.439 nan 8.270 nan 0.000 0.459 74 N N 0.878 119.662 118.700 0.141 0.000 2.192 74 N HA -0.196 4.544 4.740 0.000 0.000 0.188 74 N C 1.596 177.228 175.510 0.204 0.000 1.013 74 N CA 1.336 54.525 53.050 0.231 0.000 0.863 74 N CB -0.128 38.577 38.487 0.362 0.000 0.990 74 N HN 0.492 nan 8.380 nan 0.000 0.430 75 A N 1.315 124.112 122.820 -0.038 0.000 1.984 75 A HA 0.103 4.423 4.320 0.000 0.000 0.214 75 A C 2.167 179.624 177.584 -0.211 0.000 1.173 75 A CA 0.104 51.857 52.037 -0.474 0.000 0.673 75 A CB -0.450 17.910 19.000 -1.066 0.000 0.830 75 A HN 0.114 nan 8.150 nan 0.000 0.453 76 L N -0.206 120.955 121.223 -0.103 0.000 2.270 76 L HA -0.277 4.063 4.340 0.000 0.000 0.217 76 L C 2.202 179.057 176.870 -0.025 0.000 1.107 76 L CA 1.135 55.943 54.840 -0.053 0.000 0.772 76 L CB -0.300 41.750 42.059 -0.016 0.000 0.902 76 L HN 0.344 nan 8.230 nan 0.000 0.439 77 K N -0.061 120.339 120.400 -0.000 0.000 2.005 77 K HA 0.011 4.331 4.320 0.000 0.000 0.214 77 K C 2.123 178.734 176.600 0.018 0.000 1.030 77 K CA 1.301 57.605 56.287 0.028 0.000 0.955 77 K CB -1.097 31.446 32.500 0.071 0.000 0.767 77 K HN 0.133 nan 8.250 nan 0.000 0.446 78 A N 1.605 124.446 122.820 0.035 0.000 2.032 78 A HA -0.147 4.173 4.320 0.000 0.000 0.221 78 A C 2.363 179.942 177.584 -0.009 0.000 1.165 78 A CA 1.331 53.388 52.037 0.034 0.000 0.645 78 A CB -0.891 18.156 19.000 0.079 0.000 0.807 78 A HN 0.307 nan 8.150 nan 0.000 0.453 79 I N -0.970 119.564 120.570 -0.061 0.000 2.090 79 I HA -0.275 3.895 4.170 0.000 0.000 0.236 79 I C 2.551 178.649 176.117 -0.032 0.000 1.064 79 I CA 1.962 63.217 61.300 -0.075 0.000 1.324 79 I CB -0.349 37.579 38.000 -0.120 0.000 1.044 79 I HN 0.525 nan 8.210 nan 0.000 0.399 80 E N 1.184 121.370 120.200 -0.023 0.000 2.209 80 E HA -0.245 4.105 4.350 0.000 0.000 0.196 80 E C 1.991 178.595 176.600 0.006 0.000 0.993 80 E CA 1.289 57.686 56.400 -0.005 0.000 0.819 80 E CB 0.121 29.823 29.700 0.002 0.000 0.745 80 E HN 0.377 nan 8.360 nan 0.000 0.477 81 K N -0.444 119.961 120.400 0.009 0.000 2.167 81 K HA 0.025 4.345 4.320 0.000 0.000 0.203 81 K C 1.746 178.359 176.600 0.022 0.000 1.052 81 K CA 0.864 57.163 56.287 0.020 0.000 0.956 81 K CB 0.206 32.723 32.500 0.028 0.000 0.735 81 K HN 0.092 nan 8.250 nan 0.000 0.451 82 A N 1.228 124.058 122.820 0.017 0.000 2.278 82 A HA 0.063 4.383 4.320 0.000 0.000 0.212 82 A C 1.676 179.272 177.584 0.020 0.000 1.213 82 A CA 0.115 52.166 52.037 0.023 0.000 0.840 82 A CB -0.268 18.745 19.000 0.022 0.000 0.866 82 A HN 0.024 nan 8.150 nan 0.000 0.489 83 I N -0.127 120.451 120.570 0.013 0.000 2.110 83 I HA -0.131 4.039 4.170 0.000 0.000 0.236 83 I C 2.342 178.470 176.117 0.018 0.000 1.068 83 I CA 1.338 62.645 61.300 0.012 0.000 1.333 83 I CB -1.188 36.816 38.000 0.007 0.000 1.054 83 I HN 0.267 nan 8.210 nan 0.000 0.402 84 R N 1.289 121.799 120.500 0.018 0.000 1.966 84 R HA -0.079 4.261 4.340 0.000 0.000 0.170 84 R C 0.493 176.806 176.300 0.023 0.000 1.036 84 R CA 1.020 57.131 56.100 0.019 0.000 1.316 84 R CB -1.006 29.304 30.300 0.017 0.000 0.696 84 R HN 0.204 nan 8.270 nan 0.000 0.572 85 D N -2.016 118.398 120.400 0.024 0.000 3.070 85 D HA -0.178 4.462 4.640 0.000 0.000 0.220 85 D C -0.504 175.811 176.300 0.025 0.000 1.176 85 D CA 1.512 55.528 54.000 0.027 0.000 0.924 85 D CB -0.975 39.846 40.800 0.034 0.000 1.124 85 D HN 0.185 nan 8.370 nan 0.000 0.411 86 S N -1.605 114.108 115.700 0.022 0.000 2.671 86 S HA 0.408 4.878 4.470 0.000 0.000 0.277 86 S C -0.622 173.987 174.600 0.016 0.000 1.165 86 S CA -0.298 57.914 58.200 0.020 0.000 0.822 86 S CB 1.339 64.552 63.200 0.022 0.000 1.150 86 S HN 0.157 nan 8.310 nan 0.000 0.479 87 D N 1.160 121.568 120.400 0.013 0.000 2.348 87 D HA 0.042 4.682 4.640 0.000 0.000 0.248 87 D C 1.234 177.540 176.300 0.010 0.000 1.142 87 D CA 0.288 54.294 54.000 0.010 0.000 0.904 87 D CB -0.071 40.735 40.800 0.009 0.000 0.901 87 D HN 0.188 nan 8.370 nan 0.000 0.523 88 L N 1.150 122.380 121.223 0.011 0.000 1.871 88 L HA 0.157 4.497 4.340 0.000 0.000 0.229 88 L C 1.622 178.496 176.870 0.007 0.000 1.092 88 L CA 2.340 57.186 54.840 0.009 0.000 0.815 88 L CB -0.944 41.121 42.059 0.011 0.000 0.891 88 L HN 0.462 nan 8.230 nan 0.000 0.428 89 G N -1.044 107.761 108.800 0.007 0.000 2.328 89 G HA2 0.207 4.167 3.960 0.000 0.000 0.244 89 G HA3 0.207 4.167 3.960 0.000 0.000 0.244 89 G C -1.352 173.551 174.900 0.005 0.000 1.317 89 G CA -0.606 44.498 45.100 0.006 0.000 1.261 89 G HN 0.239 nan 8.290 nan 0.000 0.648 90 L N 0.119 121.346 121.223 0.007 0.000 2.506 90 L HA 0.597 4.937 4.340 0.000 0.000 0.257 90 L C -0.294 176.582 176.870 0.010 0.000 0.964 90 L CA -0.953 53.890 54.840 0.006 0.000 0.836 90 L CB 2.388 44.448 42.059 0.003 0.000 1.384 90 L HN 0.241 nan 8.230 nan 0.000 0.410 91 N N 1.678 120.385 118.700 0.012 0.000 2.699 91 N HA 0.486 5.226 4.740 0.000 0.000 0.232 91 N C -2.606 172.917 175.510 0.022 0.000 1.027 91 N CA -1.437 51.622 53.050 0.016 0.000 0.920 91 N CB 1.042 39.539 38.487 0.016 0.000 1.148 91 N HN 0.262 nan 8.380 nan 0.000 0.509 92 P HA 0.065 nan 4.420 nan 0.000 0.269 92 P C -0.960 176.360 177.300 0.034 0.000 1.217 92 P CA -0.203 62.913 63.100 0.027 0.000 0.783 92 P CB 0.823 32.535 31.700 0.020 0.000 0.898 93 S N 0.945 116.673 115.700 0.047 0.000 2.540 93 S HA 0.529 4.999 4.470 0.000 0.000 0.275 93 S C -1.131 173.491 174.600 0.036 0.000 1.123 93 S CA -0.862 57.363 58.200 0.042 0.000 0.907 93 S CB 0.476 63.712 63.200 0.060 0.000 1.081 93 S HN 0.263 nan 8.310 nan 0.000 0.476 94 N N 2.394 121.101 118.700 0.013 0.000 2.430 94 N HA 0.702 5.442 4.740 0.000 0.000 0.292 94 N C -1.101 174.398 175.510 -0.019 0.000 1.051 94 N CA -0.698 52.355 53.050 0.005 0.000 0.917 94 N CB 1.304 39.794 38.487 0.006 0.000 1.164 94 N HN 0.603 nan 8.380 nan 0.000 0.484 95 K N 1.449 121.835 120.400 -0.023 0.000 2.530 95 K HA 0.427 4.747 4.320 0.000 0.000 0.338 95 K C 0.093 176.667 176.600 -0.042 0.000 1.340 95 K CA 0.273 56.527 56.287 -0.056 0.000 1.096 95 K CB -0.107 32.315 32.500 -0.130 0.000 1.398 95 K HN 0.666 nan 8.250 nan 0.000 0.503 96 G N 3.675 112.459 108.800 -0.026 0.000 2.550 96 G HA2 -0.428 3.532 3.960 0.000 0.000 0.277 96 G HA3 -0.428 3.532 3.960 0.000 0.000 0.277 96 G C 0.609 175.507 174.900 -0.004 0.000 1.190 96 G CA 0.724 45.815 45.100 -0.015 0.000 0.971 96 G HN 0.732 nan 8.290 nan 0.000 0.559 97 D N 0.479 120.876 120.400 -0.005 0.000 2.213 97 D HA 0.456 5.096 4.640 0.000 0.000 0.205 97 D C 1.734 178.021 176.300 -0.023 0.000 0.961 97 D CA 1.936 55.929 54.000 -0.011 0.000 0.853 97 D CB -0.193 40.594 40.800 -0.021 0.000 0.967 97 D HN 0.925 nan 8.370 nan 0.000 0.496 98 A N -0.314 122.506 122.820 0.000 0.000 2.517 98 A HA 0.731 5.051 4.320 0.000 0.000 0.280 98 A C -0.742 176.888 177.584 0.077 0.000 1.353 98 A CA -0.519 51.536 52.037 0.029 0.000 0.907 98 A CB 0.578 19.630 19.000 0.086 0.000 1.495 98 A HN 0.256 nan 8.150 nan 0.000 0.506 99 L N -1.619 119.688 121.223 0.140 0.000 2.466 99 L HA 0.415 4.755 4.340 0.000 0.000 0.258 99 L C -1.769 175.295 176.870 0.323 0.000 0.973 99 L CA -0.282 54.662 54.840 0.174 0.000 0.826 99 L CB 2.087 44.184 42.059 0.064 0.000 1.372 99 L HN 0.765 nan 8.230 nan 0.000 0.409 100 Y N 2.821 123.105 120.300 -0.027 0.000 2.326 100 Y HA 0.609 5.159 4.550 0.000 0.000 0.331 100 Y C -0.324 175.565 175.900 -0.018 0.000 0.962 100 Y CA -0.659 57.427 58.100 -0.023 0.000 1.167 100 Y CB 1.942 40.390 38.460 -0.020 0.000 1.148 100 Y HN 0.293 nan 8.280 nan 0.000 0.463 101 I N 3.741 124.329 120.570 0.030 0.000 2.468 101 I HA 0.170 4.340 4.170 0.000 0.000 0.285 101 I C -0.455 175.654 176.117 -0.013 0.000 1.039 101 I CA -0.830 60.480 61.300 0.016 0.000 1.074 101 I CB 1.422 39.422 38.000 0.001 0.000 1.228 101 I HN 0.628 nan 8.210 nan 0.000 0.436 102 N N 5.554 124.257 118.700 0.006 0.000 2.453 102 N HA 0.260 5.000 4.740 0.000 0.000 0.253 102 N C -1.031 174.471 175.510 -0.013 0.000 1.252 102 N CA 0.222 53.269 53.050 -0.005 0.000 0.917 102 N CB 1.006 39.498 38.487 0.009 0.000 1.117 102 N HN 0.358 nan 8.380 nan 0.000 0.442 103 I N 3.594 124.153 120.570 -0.019 0.000 2.404 103 I HA 0.305 4.475 4.170 0.000 0.000 0.293 103 I C -1.982 174.128 176.117 -0.012 0.000 0.992 103 I CA -2.152 59.138 61.300 -0.018 0.000 1.149 103 I CB 1.901 39.886 38.000 -0.026 0.000 1.315 103 I HN 0.381 nan 8.210 nan 0.000 0.446 104 P HA 0.193 nan 4.420 nan 0.000 0.277 104 P C -2.506 174.790 177.300 -0.007 0.000 1.354 104 P CA -1.438 61.659 63.100 -0.005 0.000 0.891 104 P CB -0.141 31.557 31.700 -0.003 0.000 1.058 105 P HA -0.090 nan 4.420 nan 0.000 0.251 105 P C 0.786 178.082 177.300 -0.006 0.000 1.154 105 P CA 0.220 63.315 63.100 -0.008 0.000 0.805 105 P CB 0.152 31.848 31.700 -0.007 0.000 0.759 106 L N 2.585 123.804 121.223 -0.006 0.000 2.878 106 L HA -0.004 4.336 4.340 0.000 0.000 0.285 106 L C 0.364 177.232 176.870 -0.004 0.000 1.090 106 L CA -0.363 54.474 54.840 -0.005 0.000 1.030 106 L CB -1.277 40.779 42.059 -0.005 0.000 1.431 106 L HN 0.289 nan 8.230 nan 0.000 0.456 107 T N 0.002 114.555 114.554 -0.003 0.000 2.791 107 T HA -0.006 4.344 4.350 0.000 0.000 0.323 107 T C 0.981 175.679 174.700 -0.002 0.000 1.082 107 T CA -0.178 61.920 62.100 -0.002 0.000 1.084 107 T CB 1.308 70.175 68.868 -0.002 0.000 0.992 107 T HN 0.716 nan 8.240 nan 0.000 0.547 108 E N 0.389 120.588 120.200 -0.002 0.000 2.031 108 E HA -0.201 4.149 4.350 0.000 0.000 0.193 108 E C 2.104 178.703 176.600 -0.001 0.000 0.994 108 E CA 1.288 57.688 56.400 -0.001 0.000 0.800 108 E CB -0.233 29.466 29.700 -0.002 0.000 0.752 108 E HN 0.878 nan 8.360 nan 0.000 0.447 109 E N 0.413 120.612 120.200 -0.001 0.000 2.114 109 E HA -0.259 4.091 4.350 0.000 0.000 0.199 109 E C 2.140 178.739 176.600 -0.001 0.000 1.008 109 E CA 1.092 57.491 56.400 -0.001 0.000 0.810 109 E CB 0.044 29.743 29.700 -0.001 0.000 0.739 109 E HN 0.031 nan 8.360 nan 0.000 0.456 110 R N 0.318 120.818 120.500 -0.001 0.000 2.073 110 R HA -0.080 4.260 4.340 0.000 0.000 0.234 110 R C 2.480 178.781 176.300 0.001 0.000 1.134 110 R CA 1.229 57.330 56.100 0.000 0.000 0.952 110 R CB -0.632 29.668 30.300 0.000 0.000 0.850 110 R HN 0.276 nan 8.270 nan 0.000 0.433 111 R N 0.690 121.190 120.500 0.001 0.000 2.096 111 R HA -0.157 4.183 4.340 0.000 0.000 0.240 111 R C 2.341 178.643 176.300 0.003 0.000 1.139 111 R CA 1.597 57.698 56.100 0.001 0.000 0.952 111 R CB -0.267 30.033 30.300 -0.000 0.000 0.854 111 R HN 0.254 nan 8.270 nan 0.000 0.436 112 K N 0.664 121.065 120.400 0.002 0.000 1.965 112 K HA -0.169 4.151 4.320 0.000 0.000 0.218 112 K C 1.768 178.369 176.600 0.002 0.000 1.048 112 K CA 1.761 58.049 56.287 0.001 0.000 0.960 112 K CB -0.338 32.162 32.500 -0.000 0.000 0.732 112 K HN 0.165 nan 8.250 nan 0.000 0.444 113 D N 0.928 121.328 120.400 0.000 0.000 2.220 113 D HA -0.207 4.433 4.640 0.000 0.000 0.198 113 D C 1.942 178.245 176.300 0.005 0.000 1.001 113 D CA 1.190 55.190 54.000 -0.001 0.000 0.875 113 D CB -0.135 40.663 40.800 -0.002 0.000 0.921 113 D HN 0.051 nan 8.370 nan 0.000 0.454 114 L N 0.435 121.664 121.223 0.009 0.000 1.973 114 L HA -0.171 4.169 4.340 0.000 0.000 0.208 114 L C 2.733 179.618 176.870 0.025 0.000 1.073 114 L CA 1.037 55.888 54.840 0.019 0.000 0.746 114 L CB -0.762 41.306 42.059 0.015 0.000 0.891 114 L HN -0.041 nan 8.230 nan 0.000 0.433 115 V N -0.430 119.495 119.914 0.018 0.000 2.252 115 V HA -0.347 3.773 4.120 0.000 0.000 0.249 115 V C 2.600 178.708 176.094 0.023 0.000 1.056 115 V CA 2.285 64.597 62.300 0.020 0.000 1.022 115 V CB -1.671 30.159 31.823 0.012 0.000 0.641 115 V HN 0.613 nan 8.190 nan 0.000 0.445 116 R N 2.433 122.941 120.500 0.013 0.000 2.103 116 R HA -0.141 4.199 4.340 0.000 0.000 0.242 116 R C 2.326 178.631 176.300 0.007 0.000 1.142 116 R CA 1.951 58.055 56.100 0.007 0.000 0.960 116 R CB -1.297 29.002 30.300 -0.002 0.000 0.858 116 R HN 0.489 nan 8.270 nan 0.000 0.439 117 A N 1.571 124.395 122.820 0.008 0.000 1.892 117 A HA -0.145 4.175 4.320 0.000 0.000 0.218 117 A C 2.519 180.138 177.584 0.059 0.000 1.188 117 A CA 2.024 54.061 52.037 0.000 0.000 0.631 117 A CB -0.803 18.211 19.000 0.022 0.000 0.822 117 A HN 0.210 nan 8.150 nan 0.000 0.447 118 V N -0.391 119.585 119.914 0.102 0.000 2.287 118 V HA -0.313 3.807 4.120 0.000 0.000 0.248 118 V C 2.679 178.847 176.094 0.122 0.000 1.053 118 V CA 2.528 64.917 62.300 0.148 0.000 1.027 118 V CB -0.796 31.079 31.823 0.087 0.000 0.646 118 V HN 0.570 nan 8.190 nan 0.000 0.447 119 R N -0.277 120.262 120.500 0.065 0.000 2.094 119 R HA -0.271 4.069 4.340 0.000 0.000 0.239 119 R C 2.387 178.717 176.300 0.050 0.000 1.137 119 R CA 2.222 58.351 56.100 0.049 0.000 0.943 119 R CB -0.566 29.749 30.300 0.025 0.000 0.850 119 R HN 0.579 nan 8.270 nan 0.000 0.433 120 Q N -0.652 119.160 119.800 0.020 0.000 2.030 120 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 120 Q C 1.661 177.679 176.000 0.030 0.000 0.986 120 Q CA 1.772 57.566 55.803 -0.016 0.000 0.843 120 Q CB -0.401 28.280 28.738 -0.096 0.000 0.904 120 Q HN 0.372 nan 8.270 nan 0.000 0.420 121 Y N 0.021 120.327 120.300 0.009 0.000 2.151 121 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 121 Y C 2.288 178.197 175.900 0.016 0.000 1.166 121 Y CA 1.197 59.305 58.100 0.013 0.000 1.163 121 Y CB -1.029 37.440 38.460 0.014 0.000 0.974 121 Y HN 0.317 nan 8.280 nan 0.000 0.511 122 A N -0.208 122.725 122.820 0.188 0.000 1.865 122 A HA -0.281 4.039 4.320 0.000 0.000 0.217 122 A C 2.189 179.825 177.584 0.087 0.000 1.191 122 A CA 2.018 54.120 52.037 0.108 0.000 0.623 122 A CB -0.905 18.140 19.000 0.074 0.000 0.826 122 A HN 0.426 nan 8.150 nan 0.000 0.444 123 E N 0.163 120.405 120.200 0.070 0.000 2.070 123 E HA -0.238 4.112 4.350 0.000 0.000 0.197 123 E C 1.902 178.536 176.600 0.058 0.000 1.004 123 E CA 2.005 58.435 56.400 0.051 0.000 0.805 123 E CB -0.336 29.384 29.700 0.033 0.000 0.744 123 E HN 0.686 nan 8.360 nan 0.000 0.451 124 E N -0.652 119.591 120.200 0.072 0.000 2.065 124 E HA -0.241 4.109 4.350 0.000 0.000 0.201 124 E C 2.058 178.706 176.600 0.079 0.000 1.016 124 E CA 1.147 57.593 56.400 0.076 0.000 0.818 124 E CB -0.541 29.226 29.700 0.111 0.000 0.749 124 E HN 0.490 nan 8.360 nan 0.000 0.453 125 G N 1.227 110.083 108.800 0.095 0.000 2.459 125 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 125 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 125 G C 1.493 176.434 174.900 0.070 0.000 1.183 125 G CA 0.877 46.025 45.100 0.080 0.000 0.776 125 G HN 0.132 nan 8.290 nan 0.000 0.552 126 R N -0.095 120.444 120.500 0.065 0.000 2.115 126 R HA -0.131 4.209 4.340 0.000 0.000 0.239 126 R C 2.684 179.013 176.300 0.048 0.000 1.133 126 R CA 1.662 57.796 56.100 0.057 0.000 0.935 126 R CB -1.112 29.217 30.300 0.048 0.000 0.853 126 R HN 0.318 nan 8.270 nan 0.000 0.433 127 V N 1.312 121.251 119.914 0.042 0.000 2.220 127 V HA -0.342 3.778 4.120 0.000 0.000 0.250 127 V C 2.619 178.734 176.094 0.034 0.000 1.056 127 V CA 2.159 64.479 62.300 0.034 0.000 1.016 127 V CB -1.097 30.743 31.823 0.030 0.000 0.639 127 V HN 0.499 nan 8.190 nan 0.000 0.446 128 A N 0.032 122.876 122.820 0.039 0.000 1.896 128 A HA -0.294 4.026 4.320 0.000 0.000 0.220 128 A C 2.164 179.770 177.584 0.037 0.000 1.206 128 A CA 2.660 54.720 52.037 0.037 0.000 0.647 128 A CB -0.803 18.222 19.000 0.042 0.000 0.828 128 A HN 0.556 nan 8.150 nan 0.000 0.455 129 I N -0.636 119.961 120.570 0.046 0.000 2.151 129 I HA -0.356 3.814 4.170 0.000 0.000 0.243 129 I C 2.794 178.924 176.117 0.022 0.000 1.080 129 I CA 1.884 63.208 61.300 0.040 0.000 1.339 129 I CB -0.470 37.572 38.000 0.069 0.000 1.039 129 I HN 0.363 nan 8.210 nan 0.000 0.409 130 R N 0.434 120.950 120.500 0.026 0.000 2.066 130 R HA -0.158 4.182 4.340 0.000 0.000 0.232 130 R C 2.116 178.423 176.300 0.012 0.000 1.131 130 R CA 1.387 57.497 56.100 0.016 0.000 0.955 130 R CB -1.030 29.281 30.300 0.019 0.000 0.851 130 R HN 0.455 nan 8.270 nan 0.000 0.432 131 N N 1.675 120.385 118.700 0.017 0.000 2.137 131 N HA -0.171 4.569 4.740 0.000 0.000 0.190 131 N C 1.827 177.347 175.510 0.016 0.000 1.017 131 N CA 1.303 54.363 53.050 0.016 0.000 0.859 131 N CB -0.078 38.421 38.487 0.020 0.000 1.002 131 N HN 0.234 nan 8.380 nan 0.000 0.428 132 I N 0.792 121.374 120.570 0.019 0.000 2.163 132 I HA -0.276 3.894 4.170 0.000 0.000 0.243 132 I C 2.759 178.866 176.117 -0.016 0.000 1.085 132 I CA 0.924 62.233 61.300 0.016 0.000 1.347 132 I CB -0.332 37.678 38.000 0.016 0.000 1.044 132 I HN 0.190 nan 8.210 nan 0.000 0.408 133 R N 0.971 121.459 120.500 -0.020 0.000 2.112 133 R HA -0.267 4.073 4.340 0.000 0.000 0.242 133 R C 2.566 178.855 176.300 -0.017 0.000 1.137 133 R CA 1.937 58.021 56.100 -0.026 0.000 0.944 133 R CB -0.366 29.924 30.300 -0.016 0.000 0.857 133 R HN 0.245 nan 8.270 nan 0.000 0.435 134 R N 0.771 121.267 120.500 -0.007 0.000 2.112 134 R HA -0.218 4.122 4.340 0.000 0.000 0.242 134 R C 1.892 178.189 176.300 -0.006 0.000 1.137 134 R CA 2.400 58.498 56.100 -0.003 0.000 0.944 134 R CB -0.307 29.994 30.300 0.003 0.000 0.857 134 R HN 0.467 nan 8.270 nan 0.000 0.435 135 E N 0.002 120.199 120.200 -0.005 0.000 2.023 135 E HA -0.219 4.131 4.350 0.000 0.000 0.196 135 E C 2.074 178.659 176.600 -0.026 0.000 1.003 135 E CA 1.384 57.780 56.400 -0.008 0.000 0.809 135 E CB -0.302 29.401 29.700 0.006 0.000 0.755 135 E HN 0.481 nan 8.360 nan 0.000 0.449 136 A N 1.551 124.345 122.820 -0.044 0.000 1.852 136 A HA -0.255 4.065 4.320 0.000 0.000 0.217 136 A C 2.227 179.799 177.584 -0.019 0.000 1.215 136 A CA 1.723 53.731 52.037 -0.049 0.000 0.641 136 A CB -1.026 17.942 19.000 -0.054 0.000 0.838 136 A HN 0.172 nan 8.150 nan 0.000 0.450 137 L N -0.046 121.172 121.223 -0.009 0.000 2.051 137 L HA -0.252 4.088 4.340 0.000 0.000 0.214 137 L C 2.027 178.896 176.870 -0.002 0.000 1.076 137 L CA 2.520 57.361 54.840 0.001 0.000 0.758 137 L CB -1.036 41.023 42.059 0.000 0.000 0.890 137 L HN 0.490 nan 8.230 nan 0.000 0.433 138 D N -0.806 119.590 120.400 -0.007 0.000 2.087 138 D HA -0.211 4.429 4.640 0.000 0.000 0.192 138 D C 2.194 178.487 176.300 -0.011 0.000 0.993 138 D CA 1.453 55.448 54.000 -0.007 0.000 0.828 138 D CB -0.040 40.757 40.800 -0.006 0.000 0.968 138 D HN 0.236 nan 8.370 nan 0.000 0.448 139 K N -0.165 120.225 120.400 -0.017 0.000 2.113 139 K HA -0.176 4.144 4.320 0.000 0.000 0.208 139 K C 1.952 178.537 176.600 -0.025 0.000 1.047 139 K CA 0.670 56.942 56.287 -0.025 0.000 0.928 139 K CB -0.262 32.217 32.500 -0.035 0.000 0.716 139 K HN 0.080 nan 8.250 nan 0.000 0.446 140 L N 1.859 123.072 121.223 -0.016 0.000 1.989 140 L HA -0.219 4.121 4.340 0.000 0.000 0.211 140 L C 1.784 178.646 176.870 -0.013 0.000 1.071 140 L CA 1.883 56.717 54.840 -0.010 0.000 0.749 140 L CB -0.375 41.694 42.059 0.015 0.000 0.890 140 L HN 0.007 nan 8.230 nan 0.000 0.431 141 K N -0.600 119.795 120.400 -0.007 0.000 2.089 141 K HA -0.233 4.087 4.320 0.000 0.000 0.210 141 K C 2.089 178.679 176.600 -0.017 0.000 1.048 141 K CA 1.856 58.138 56.287 -0.007 0.000 0.926 141 K CB -0.172 32.326 32.500 -0.004 0.000 0.714 141 K HN 0.233 nan 8.250 nan 0.000 0.448 142 K N 0.538 120.925 120.400 -0.022 0.000 2.026 142 K HA -0.128 4.192 4.320 0.000 0.000 0.208 142 K C 2.171 178.743 176.600 -0.047 0.000 1.048 142 K CA 1.094 57.362 56.287 -0.031 0.000 0.929 142 K CB -0.488 31.994 32.500 -0.029 0.000 0.713 142 K HN 0.035 nan 8.250 nan 0.000 0.439 143 L N 1.172 122.366 121.223 -0.048 0.000 1.955 143 L HA -0.152 4.188 4.340 0.000 0.000 0.213 143 L C 2.499 179.329 176.870 -0.067 0.000 1.072 143 L CA 2.081 56.883 54.840 -0.063 0.000 0.755 143 L CB -1.216 40.803 42.059 -0.066 0.000 0.888 143 L HN 0.190 nan 8.230 nan 0.000 0.432 144 A N -0.966 121.828 122.820 -0.044 0.000 1.927 144 A HA -0.338 3.982 4.320 0.000 0.000 0.220 144 A C 2.436 179.994 177.584 -0.044 0.000 1.185 144 A CA 2.358 54.377 52.037 -0.031 0.000 0.639 144 A CB -0.670 18.327 19.000 -0.006 0.000 0.820 144 A HN 0.431 nan 8.150 nan 0.000 0.451 145 K N 0.004 120.375 120.400 -0.048 0.000 1.991 145 K HA -0.245 4.075 4.320 0.000 0.000 0.212 145 K C 2.104 178.600 176.600 -0.174 0.000 1.049 145 K CA 1.938 58.189 56.287 -0.059 0.000 0.932 145 K CB -0.258 32.218 32.500 -0.040 0.000 0.717 145 K HN 0.805 nan 8.250 nan 0.000 0.441 146 E N 0.348 120.439 120.200 -0.181 0.000 2.204 146 E HA -0.168 4.182 4.350 0.000 0.000 0.194 146 E C 1.638 178.020 176.600 -0.363 0.000 0.989 146 E CA 0.942 57.183 56.400 -0.265 0.000 0.824 146 E CB -0.211 29.399 29.700 -0.151 0.000 0.756 146 E HN 0.322 nan 8.360 nan 0.000 0.477 147 L N 0.674 121.758 121.223 -0.232 0.000 2.611 147 L HA 0.142 4.482 4.340 0.000 0.000 0.229 147 L C -0.098 176.732 176.870 -0.066 0.000 1.137 147 L CA -0.303 54.449 54.840 -0.147 0.000 0.901 147 L CB -0.629 41.384 42.059 -0.078 0.000 1.098 147 L HN 0.157 nan 8.230 nan 0.000 0.456 148 H N 0.273 119.337 119.070 -0.010 0.000 2.557 148 H HA -0.147 4.409 4.556 0.000 0.000 0.319 148 H C 0.132 175.457 175.328 -0.006 0.000 1.102 148 H CA 0.482 56.526 56.048 -0.007 0.000 1.126 148 H CB -1.728 28.030 29.762 -0.006 0.000 1.498 148 H HN 0.315 nan 8.280 nan 0.000 0.411 149 L N 0.728 121.997 121.223 0.075 0.000 2.416 149 L HA 0.093 4.433 4.340 0.000 0.000 0.272 149 L C 1.269 178.169 176.870 0.049 0.000 1.161 149 L CA -0.046 54.823 54.840 0.048 0.000 0.845 149 L CB 0.810 42.883 42.059 0.023 0.000 1.119 149 L HN 0.339 nan 8.230 nan 0.000 0.464 150 S N 1.767 117.490 115.700 0.039 0.000 2.552 150 S HA -0.037 4.433 4.470 0.000 0.000 0.289 150 S C 1.052 175.668 174.600 0.027 0.000 1.304 150 S CA -0.273 57.945 58.200 0.030 0.000 1.063 150 S CB 0.848 64.061 63.200 0.023 0.000 0.848 150 S HN 0.813 nan 8.310 nan 0.000 0.499 151 E N 2.544 122.759 120.200 0.024 0.000 2.132 151 E HA -0.317 4.033 4.350 0.000 0.000 0.218 151 E C 1.259 177.871 176.600 0.020 0.000 1.058 151 E CA 2.511 58.923 56.400 0.021 0.000 0.882 151 E CB -0.246 29.464 29.700 0.016 0.000 0.774 151 E HN 0.871 nan 8.360 nan 0.000 0.467 152 D N -0.007 120.404 120.400 0.018 0.000 2.126 152 D HA -0.212 4.428 4.640 0.000 0.000 0.190 152 D C 1.889 178.202 176.300 0.022 0.000 1.001 152 D CA 1.476 55.486 54.000 0.017 0.000 0.841 152 D CB -0.402 40.407 40.800 0.015 0.000 0.949 152 D HN 0.386 nan 8.370 nan 0.000 0.446 153 E N 0.096 120.311 120.200 0.025 0.000 2.049 153 E HA -0.206 4.144 4.350 0.000 0.000 0.198 153 E C 2.305 178.928 176.600 0.038 0.000 1.007 153 E CA 1.912 58.331 56.400 0.032 0.000 0.809 153 E CB -0.291 29.428 29.700 0.030 0.000 0.749 153 E HN 0.392 nan 8.360 nan 0.000 0.450 154 T N 0.346 114.920 114.554 0.033 0.000 2.699 154 T HA -0.214 4.136 4.350 0.000 0.000 0.268 154 T C 1.812 176.533 174.700 0.035 0.000 1.036 154 T CA 1.247 63.368 62.100 0.034 0.000 1.147 154 T CB -0.102 68.782 68.868 0.025 0.000 0.862 154 T HN -0.082 nan 8.240 nan 0.000 0.446 155 K N 0.870 121.286 120.400 0.027 0.000 2.032 155 K HA -0.051 4.269 4.320 0.000 0.000 0.209 155 K C 2.587 179.200 176.600 0.023 0.000 1.048 155 K CA 1.698 57.998 56.287 0.021 0.000 0.927 155 K CB -0.568 31.941 32.500 0.015 0.000 0.712 155 K HN 0.365 nan 8.250 nan 0.000 0.441 156 R N 1.459 121.976 120.500 0.028 0.000 2.096 156 R HA -0.139 4.201 4.340 0.000 0.000 0.240 156 R C 2.036 178.359 176.300 0.037 0.000 1.139 156 R CA 2.048 58.164 56.100 0.028 0.000 0.952 156 R CB -0.963 29.360 30.300 0.038 0.000 0.854 156 R HN 0.193 nan 8.270 nan 0.000 0.436 157 A N 0.818 123.687 122.820 0.082 0.000 1.859 157 A HA -0.248 4.072 4.320 0.000 0.000 0.217 157 A C 2.086 179.708 177.584 0.064 0.000 1.198 157 A CA 2.015 54.140 52.037 0.148 0.000 0.629 157 A CB -0.841 18.259 19.000 0.166 0.000 0.830 157 A HN 0.609 nan 8.150 nan 0.000 0.446 158 E N -0.478 119.747 120.200 0.042 0.000 2.114 158 E HA -0.249 4.101 4.350 0.000 0.000 0.199 158 E C 2.329 178.919 176.600 -0.017 0.000 1.008 158 E CA 1.176 57.584 56.400 0.014 0.000 0.810 158 E CB -0.384 29.323 29.700 0.012 0.000 0.739 158 E HN 0.643 nan 8.360 nan 0.000 0.456 159 A N 1.432 124.239 122.820 -0.021 0.000 1.883 159 A HA -0.304 4.016 4.320 0.000 0.000 0.217 159 A C 2.107 179.641 177.584 -0.083 0.000 1.186 159 A CA 2.013 54.027 52.037 -0.039 0.000 0.624 159 A CB -0.596 18.387 19.000 -0.028 0.000 0.822 159 A HN 0.256 nan 8.150 nan 0.000 0.444 160 E N 0.321 120.438 120.200 -0.139 0.000 2.033 160 E HA -0.204 4.146 4.350 0.000 0.000 0.199 160 E C 1.775 178.215 176.600 -0.267 0.000 1.011 160 E CA 1.787 58.014 56.400 -0.287 0.000 0.815 160 E CB -0.395 28.940 29.700 -0.608 0.000 0.755 160 E HN 0.448 nan 8.360 nan 0.000 0.451 161 I N 0.728 121.171 120.570 -0.212 0.000 2.143 161 I HA -0.311 3.859 4.170 0.000 0.000 0.245 161 I C 2.502 178.564 176.117 -0.091 0.000 1.068 161 I CA 1.798 63.023 61.300 -0.124 0.000 1.326 161 I CB -1.570 36.406 38.000 -0.039 0.000 1.028 161 I HN 0.346 nan 8.210 nan 0.000 0.412 162 Q N 1.411 121.170 119.800 -0.067 0.000 2.020 162 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 162 Q C 2.273 178.251 176.000 -0.037 0.000 0.982 162 Q CA 2.058 57.836 55.803 -0.041 0.000 0.838 162 Q CB -0.416 28.305 28.738 -0.029 0.000 0.899 162 Q HN 0.427 nan 8.270 nan 0.000 0.423 163 K N -0.221 120.146 120.400 -0.056 0.000 2.074 163 K HA -0.183 4.137 4.320 0.000 0.000 0.209 163 K C 2.002 178.592 176.600 -0.016 0.000 1.048 163 K CA 1.681 57.944 56.287 -0.040 0.000 0.926 163 K CB -0.316 32.145 32.500 -0.066 0.000 0.713 163 K HN 0.347 nan 8.250 nan 0.000 0.444 164 I N 0.856 121.398 120.570 -0.047 0.000 2.179 164 I HA -0.259 3.911 4.170 0.000 0.000 0.242 164 I C 2.131 178.275 176.117 0.046 0.000 1.088 164 I CA 1.583 62.877 61.300 -0.011 0.000 1.357 164 I CB -0.597 37.342 38.000 -0.101 0.000 1.051 164 I HN 0.294 nan 8.210 nan 0.000 0.409 165 T N 0.156 114.710 114.554 -0.001 0.000 2.652 165 T HA -0.202 4.148 4.350 0.000 0.000 0.267 165 T C 1.506 176.258 174.700 0.086 0.000 1.039 165 T CA 1.693 63.809 62.100 0.027 0.000 1.153 165 T CB -0.406 68.463 68.868 0.001 0.000 0.863 165 T HN 0.291 nan 8.240 nan 0.000 0.428 166 D N 0.766 121.201 120.400 0.058 0.000 2.097 166 D HA -0.096 4.544 4.640 0.000 0.000 0.195 166 D C 2.124 178.472 176.300 0.081 0.000 0.989 166 D CA 1.058 55.092 54.000 0.056 0.000 0.827 166 D CB -0.482 40.335 40.800 0.028 0.000 0.966 166 D HN 0.551 nan 8.370 nan 0.000 0.456 167 E N -0.448 119.813 120.200 0.103 0.000 2.065 167 E HA -0.229 4.121 4.350 0.000 0.000 0.201 167 E C 2.019 178.676 176.600 0.095 0.000 1.016 167 E CA 1.119 57.578 56.400 0.099 0.000 0.818 167 E CB -0.184 29.607 29.700 0.151 0.000 0.749 167 E HN 0.171 nan 8.360 nan 0.000 0.453 168 F N 0.707 120.654 119.950 -0.005 0.000 2.146 168 F HA -0.159 4.368 4.527 0.000 0.000 0.298 168 F C 2.369 178.171 175.800 0.004 0.000 1.096 168 F CA 0.711 58.712 58.000 0.002 0.000 1.275 168 F CB -0.315 38.690 39.000 0.007 0.000 1.008 168 F HN 0.127 nan 8.300 nan 0.000 0.480 169 I N 0.185 120.859 120.570 0.174 0.000 2.087 169 I HA -0.409 3.761 4.170 0.000 0.000 0.240 169 I C 2.657 178.801 176.117 0.045 0.000 1.054 169 I CA 1.842 63.198 61.300 0.094 0.000 1.311 169 I CB -1.573 36.468 38.000 0.069 0.000 1.024 169 I HN 0.122 nan 8.210 nan 0.000 0.402 170 A N 0.548 123.383 122.820 0.024 0.000 1.873 170 A HA -0.290 4.030 4.320 0.000 0.000 0.218 170 A C 2.391 179.956 177.584 -0.032 0.000 1.193 170 A CA 2.196 54.230 52.037 -0.005 0.000 0.629 170 A CB -0.694 18.298 19.000 -0.013 0.000 0.826 170 A HN 0.302 nan 8.150 nan 0.000 0.447 171 K N 0.101 120.456 120.400 -0.075 0.000 2.015 171 K HA -0.234 4.086 4.320 0.000 0.000 0.216 171 K C 2.188 178.747 176.600 -0.069 0.000 1.052 171 K CA 2.089 58.300 56.287 -0.126 0.000 0.937 171 K CB -0.944 31.383 32.500 -0.288 0.000 0.719 171 K HN 0.411 nan 8.250 nan 0.000 0.446 172 A N 1.841 124.644 122.820 -0.029 0.000 1.869 172 A HA -0.247 4.073 4.320 0.000 0.000 0.218 172 A C 2.019 179.603 177.584 0.000 0.000 1.203 172 A CA 2.391 54.431 52.037 0.004 0.000 0.638 172 A CB -0.923 18.103 19.000 0.043 0.000 0.831 172 A HN 0.492 nan 8.150 nan 0.000 0.450 173 D N -0.896 119.507 120.400 0.005 0.000 2.126 173 D HA -0.224 4.416 4.640 0.000 0.000 0.190 173 D C 2.056 178.352 176.300 -0.007 0.000 1.001 173 D CA 1.615 55.618 54.000 0.004 0.000 0.841 173 D CB -0.492 40.311 40.800 0.005 0.000 0.949 173 D HN 0.574 nan 8.370 nan 0.000 0.446 174 Q N 0.281 120.070 119.800 -0.019 0.000 2.028 174 Q HA -0.236 4.104 4.340 0.000 0.000 0.213 174 Q C 2.475 178.461 176.000 -0.023 0.000 1.017 174 Q CA 1.492 57.279 55.803 -0.026 0.000 0.875 174 Q CB -0.586 28.128 28.738 -0.041 0.000 0.962 174 Q HN 0.225 nan 8.270 nan 0.000 0.413 175 L N 0.632 121.838 121.223 -0.028 0.000 1.990 175 L HA -0.237 4.103 4.340 0.000 0.000 0.213 175 L C 2.661 179.521 176.870 -0.016 0.000 1.072 175 L CA 2.339 57.163 54.840 -0.026 0.000 0.755 175 L CB -1.127 40.915 42.059 -0.029 0.000 0.889 175 L HN 0.365 nan 8.230 nan 0.000 0.432 176 A N -1.309 121.508 122.820 -0.005 0.000 1.927 176 A HA -0.283 4.037 4.320 0.000 0.000 0.220 176 A C 2.322 179.909 177.584 0.004 0.000 1.185 176 A CA 2.026 54.067 52.037 0.007 0.000 0.639 176 A CB -0.563 18.448 19.000 0.019 0.000 0.820 176 A HN 0.469 nan 8.150 nan 0.000 0.451 177 E N 0.079 120.278 120.200 -0.002 0.000 2.051 177 E HA -0.174 4.176 4.350 0.000 0.000 0.192 177 E C 2.069 178.665 176.600 -0.006 0.000 0.991 177 E CA 1.415 57.813 56.400 -0.003 0.000 0.799 177 E CB -0.237 29.459 29.700 -0.006 0.000 0.748 177 E HN 0.708 nan 8.360 nan 0.000 0.449 178 K N 0.607 121.000 120.400 -0.012 0.000 2.009 178 K HA -0.204 4.116 4.320 0.000 0.000 0.210 178 K C 2.231 178.824 176.600 -0.013 0.000 1.049 178 K CA 1.463 57.742 56.287 -0.015 0.000 0.929 178 K CB -0.234 32.254 32.500 -0.020 0.000 0.714 178 K HN -0.139 nan 8.250 nan 0.000 0.440 179 K N 1.826 122.218 120.400 -0.013 0.000 2.103 179 K HA -0.214 4.106 4.320 0.000 0.000 0.207 179 K C 1.909 178.508 176.600 -0.003 0.000 1.048 179 K CA 1.745 58.026 56.287 -0.011 0.000 0.930 179 K CB -0.289 32.205 32.500 -0.010 0.000 0.716 179 K HN 0.166 nan 8.250 nan 0.000 0.444 180 E N 0.265 120.465 120.200 0.002 0.000 2.049 180 E HA -0.267 4.083 4.350 0.000 0.000 0.198 180 E C 1.924 178.524 176.600 -0.000 0.000 1.007 180 E CA 2.100 58.503 56.400 0.005 0.000 0.809 180 E CB -0.076 29.627 29.700 0.005 0.000 0.749 180 E HN 0.488 nan 8.360 nan 0.000 0.450 181 Q N 0.334 120.131 119.800 -0.004 0.000 1.975 181 Q HA -0.237 4.103 4.340 0.000 0.000 0.205 181 Q C 2.270 178.265 176.000 -0.007 0.000 0.990 181 Q CA 1.861 57.660 55.803 -0.006 0.000 0.845 181 Q CB -0.429 28.304 28.738 -0.008 0.000 0.913 181 Q HN 0.359 nan 8.270 nan 0.000 0.420 182 E N 0.594 120.788 120.200 -0.010 0.000 2.169 182 E HA -0.241 4.109 4.350 0.000 0.000 0.202 182 E C 1.967 178.561 176.600 -0.009 0.000 1.016 182 E CA 1.388 57.781 56.400 -0.012 0.000 0.817 182 E CB -0.343 29.347 29.700 -0.015 0.000 0.736 182 E HN 0.413 nan 8.360 nan 0.000 0.462 183 I N 0.615 121.182 120.570 -0.006 0.000 2.353 183 I HA -0.205 3.965 4.170 0.000 0.000 0.248 183 I C 1.879 177.995 176.117 -0.003 0.000 1.119 183 I CA 0.731 62.029 61.300 -0.003 0.000 1.417 183 I CB -0.042 37.960 38.000 0.003 0.000 1.078 183 I HN 0.062 nan 8.210 nan 0.000 0.421 184 L N 0.928 122.149 121.223 -0.003 0.000 2.711 184 L HA 0.111 4.451 4.340 0.000 0.000 0.242 184 L C 0.907 177.774 176.870 -0.005 0.000 1.153 184 L CA -0.224 54.615 54.840 -0.003 0.000 0.898 184 L CB -1.113 40.945 42.059 -0.002 0.000 1.044 184 L HN 0.235 nan 8.230 nan 0.000 0.437 185 G N 0.000 108.796 108.800 -0.007 0.000 5.446 185 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 185 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925