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 1xzi_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGHSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.301 176.300 0.002 0.000 0.893 17 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 17 R CB 0.000 30.301 30.300 0.002 0.000 0.687 18 T N -0.077 114.479 114.554 0.004 0.000 3.129 18 T HA 0.078 nan 4.350 nan 0.000 0.251 18 T C -0.941 173.771 174.700 0.021 0.000 1.117 18 T CA 0.254 62.361 62.100 0.013 0.000 1.034 18 T CB 0.249 69.124 68.868 0.012 0.000 0.968 18 T HN 0.143 8.384 8.240 0.001 0.000 0.526 19 T N 4.279 118.840 114.554 0.012 0.000 2.815 19 T HA 0.271 nan 4.350 nan 0.000 0.289 19 T C -1.700 173.003 174.700 0.005 0.000 1.000 19 T CA -0.373 61.733 62.100 0.010 0.000 0.958 19 T CB 1.019 69.886 68.868 -0.001 0.000 0.944 19 T HN -0.535 7.664 8.240 0.006 0.045 0.442 20 R N 5.652 126.157 120.500 0.009 0.000 2.514 20 R HA 0.408 nan 4.340 nan 0.000 0.296 20 R C -1.934 174.352 176.300 -0.023 0.000 1.012 20 R CA -1.780 54.320 56.100 -0.001 0.000 0.897 20 R CB 3.322 33.639 30.300 0.029 0.000 1.184 20 R HN 0.511 9.138 8.270 0.019 -0.346 0.440 21 D N 5.545 125.909 120.400 -0.061 0.000 2.957 21 D HA 0.250 nan 4.640 nan 0.000 0.352 21 D C -0.170 176.022 176.300 -0.180 0.000 1.352 21 D CA -0.167 53.776 54.000 -0.095 0.000 0.831 21 D CB 1.261 42.009 40.800 -0.086 0.000 1.147 21 D HN 0.522 8.853 8.370 -0.064 0.000 0.467 22 D N 1.677 121.957 120.400 -0.201 0.000 2.149 22 D HA -0.259 nan 4.640 nan 0.000 0.198 22 D C 1.813 177.656 176.300 -0.762 0.000 0.990 22 D CA 3.747 57.480 54.000 -0.444 0.000 0.839 22 D CB -0.235 40.379 40.800 -0.310 0.000 0.948 22 D HN 0.123 8.427 8.370 -0.110 0.000 0.460 23 L N -1.402 119.598 121.223 -0.372 0.000 2.044 23 L HA -0.213 nan 4.340 nan 0.000 0.205 23 L C 1.232 177.932 176.870 -0.284 0.000 1.075 23 L CA 3.505 58.189 54.840 -0.259 0.000 0.747 23 L CB -0.153 41.924 42.059 0.031 0.000 0.903 23 L HN -0.289 7.832 8.230 -0.181 0.000 0.435 24 I N -1.873 118.577 120.570 -0.200 0.000 2.226 24 I HA -0.507 nan 4.170 nan 0.000 0.245 24 I C 1.902 177.907 176.117 -0.187 0.000 1.100 24 I CA 3.453 64.665 61.300 -0.147 0.000 1.374 24 I CB -0.228 37.710 38.000 -0.103 0.000 1.057 24 I HN -0.364 7.743 8.210 -0.172 0.000 0.413 25 N N -1.597 116.946 118.700 -0.261 0.000 2.416 25 N HA -0.060 nan 4.740 nan 0.000 0.177 25 N C 0.840 176.160 175.510 -0.317 0.000 1.036 25 N CA 0.741 53.647 53.050 -0.241 0.000 0.901 25 N CB 0.182 38.541 38.487 -0.214 0.000 0.976 25 N HN -0.213 7.991 8.380 -0.294 0.000 0.444 26 G N 0.035 108.467 108.800 -0.613 0.000 2.491 26 G HA2 -0.126 nan 3.960 nan 0.000 0.238 26 G HA3 -0.126 nan 3.960 nan 0.000 0.238 26 G C -1.949 172.858 174.900 -0.155 0.000 1.277 26 G CA -0.270 44.384 45.100 -0.743 0.000 0.851 26 G HN -0.485 7.220 8.290 -0.751 0.135 0.573 27 N N 1.091 119.862 118.700 0.118 0.000 2.430 27 N HA 0.030 nan 4.740 nan 0.000 0.265 27 N C 1.322 177.017 175.510 0.307 0.000 1.100 27 N CA 0.718 53.875 53.050 0.180 0.000 0.961 27 N CB 1.010 39.585 38.487 0.147 0.000 1.075 27 N HN 0.137 8.608 8.380 0.153 0.000 0.478 28 S N 6.552 122.380 115.700 0.214 0.000 2.442 28 S HA -0.232 nan 4.470 nan 0.000 0.236 28 S C 1.121 175.791 174.600 0.116 0.000 1.007 28 S CA 2.626 60.939 58.200 0.189 0.000 0.965 28 S CB 0.065 63.338 63.200 0.122 0.000 0.773 28 S HN 0.757 9.155 8.310 0.146 0.000 0.504 29 A N 1.438 124.319 122.820 0.101 0.000 2.119 29 A HA 0.065 nan 4.320 nan 0.000 0.217 29 A C 0.055 177.673 177.584 0.057 0.000 1.153 29 A CA 1.594 53.669 52.037 0.064 0.000 0.692 29 A CB -0.074 18.958 19.000 0.054 0.000 0.799 29 A HN 0.105 8.293 8.150 0.108 0.027 0.458 30 S N -2.822 112.937 115.700 0.098 0.000 2.327 30 S HA 0.194 nan 4.470 nan 0.000 0.203 30 S C -0.720 173.888 174.600 0.014 0.000 1.326 30 S CA -1.435 56.806 58.200 0.069 0.000 1.248 30 S CB -0.198 63.064 63.200 0.104 0.000 1.199 30 S HN -0.388 7.847 8.310 0.161 0.171 0.422 31 c N 1.692 120.212 118.600 -0.133 0.000 2.657 31 c HA -0.080 nan 4.570 nan 0.000 0.420 31 c C 0.752 174.431 174.090 -0.686 0.000 1.323 31 c CA 1.401 57.409 56.329 -0.535 0.000 1.894 31 c CB 0.086 42.394 42.510 -0.337 0.000 2.681 31 c HN 0.023 8.212 8.230 -0.068 0.000 0.613 32 A N 3.972 126.016 122.820 -1.293 0.000 2.313 32 A HA 0.072 nan 4.320 nan 0.000 0.261 32 A C -0.562 176.707 177.584 -0.525 0.000 1.090 32 A CA -0.292 51.231 52.037 -0.857 0.000 0.807 32 A CB 0.814 19.145 19.000 -1.115 0.000 1.055 32 A HN 0.344 7.067 8.150 -2.378 0.000 0.492 33 D N -1.143 119.048 120.400 -0.348 0.000 2.289 33 D HA 0.019 nan 4.640 nan 0.000 0.207 33 D C -0.519 175.608 176.300 -0.289 0.000 0.966 33 D CA 2.250 56.089 54.000 -0.269 0.000 0.868 33 D CB 1.008 41.680 40.800 -0.214 0.000 0.943 33 D HN -0.221 7.964 8.370 -0.308 0.000 0.514 34 V N -1.817 117.896 119.914 -0.336 0.000 2.638 34 V HA 0.615 nan 4.120 nan 0.000 0.306 34 V C -1.888 174.128 176.094 -0.130 0.000 1.052 34 V CA -0.903 61.217 62.300 -0.299 0.000 0.885 34 V CB 3.053 34.514 31.823 -0.604 0.000 0.999 34 V HN -0.622 7.330 8.190 -0.348 0.030 0.424 35 I N 4.389 124.960 120.570 0.003 0.000 2.418 35 I HA 0.671 nan 4.170 nan 0.000 0.287 35 I C -2.171 174.093 176.117 0.245 0.000 1.008 35 I CA -1.279 60.113 61.300 0.153 0.000 1.104 35 I CB 2.812 40.906 38.000 0.158 0.000 1.264 35 I HN 0.418 8.625 8.210 -0.005 0.000 0.438 36 F N 8.948 128.965 119.950 0.111 0.000 2.411 36 F HA 0.664 nan 4.527 nan 0.000 0.352 36 F C -2.601 173.264 175.800 0.109 0.000 1.123 36 F CA -2.537 55.536 58.000 0.122 0.000 1.044 36 F CB 2.654 41.736 39.000 0.137 0.000 1.135 36 F HN 0.773 9.304 8.300 0.385 0.000 0.461 37 I N 8.178 128.499 120.570 -0.416 0.000 2.362 37 I HA 0.448 nan 4.170 nan 0.000 0.289 37 I C -2.633 173.101 176.117 -0.639 0.000 0.994 37 I CA -1.105 59.905 61.300 -0.485 0.000 1.158 37 I CB 1.940 39.623 38.000 -0.527 0.000 1.315 37 I HN 0.398 8.467 8.210 -0.235 0.000 0.451 38 Y N 9.280 129.185 120.300 -0.658 0.000 2.425 38 Y HA 0.489 nan 4.550 nan 0.000 0.344 38 Y C -2.931 172.861 175.900 -0.180 0.000 0.969 38 Y CA -2.173 55.648 58.100 -0.466 0.000 1.052 38 Y CB 4.404 42.586 38.460 -0.464 0.000 1.215 38 Y HN 0.397 8.497 8.280 -0.300 0.000 0.451 39 A N 5.646 128.001 122.820 -0.776 0.000 2.303 39 A HA 0.554 nan 4.320 nan 0.000 0.320 39 A C -2.209 175.071 177.584 -0.507 0.000 1.192 39 A CA -2.254 49.514 52.037 -0.448 0.000 0.821 39 A CB 2.206 20.954 19.000 -0.419 0.000 1.188 39 A HN 0.724 8.307 8.150 -0.946 0.000 0.492 40 R N 2.377 122.892 120.500 0.024 0.000 2.652 40 R HA 0.381 nan 4.340 nan 0.000 0.271 40 R C 0.217 176.631 176.300 0.190 0.000 1.129 40 R CA -0.961 55.247 56.100 0.181 0.000 1.200 40 R CB 0.964 31.401 30.300 0.229 0.000 1.146 40 R HN 0.494 8.898 8.270 0.225 0.000 0.581 41 G N -2.350 106.564 108.800 0.191 0.000 2.588 41 G HA2 0.155 nan 3.960 nan 0.000 0.281 41 G HA3 0.155 nan 3.960 nan 0.000 0.281 41 G C -0.922 174.011 174.900 0.056 0.000 1.236 41 G CA -1.664 43.473 45.100 0.062 0.000 0.969 41 G HN -0.066 8.701 8.290 0.277 -0.311 0.504 42 S N 0.090 115.813 115.700 0.038 0.000 2.546 42 S HA -0.331 nan 4.470 nan 0.000 0.290 42 S C 0.359 174.966 174.600 0.012 0.000 1.290 42 S CA 2.062 60.276 58.200 0.023 0.000 1.069 42 S CB 0.021 63.247 63.200 0.043 0.000 0.846 42 S HN 0.021 8.346 8.310 0.025 0.000 0.495 43 T N 1.680 116.216 114.554 -0.029 0.000 6.885 43 T HA -0.495 nan 4.350 nan 0.000 0.286 43 T C -0.340 174.352 174.700 -0.013 0.000 2.119 43 T CA 1.587 63.672 62.100 -0.024 0.000 3.358 43 T CB -1.345 67.524 68.868 0.002 0.000 1.764 43 T HN 0.641 8.841 8.240 -0.066 0.000 1.202 44 E N 0.449 120.645 120.200 -0.006 0.000 2.371 44 E HA 0.106 nan 4.350 nan 0.000 0.257 44 E C 0.141 176.737 176.600 -0.007 0.000 1.134 44 E CA -0.419 55.993 56.400 0.019 0.000 0.919 44 E CB 1.427 31.170 29.700 0.072 0.000 1.025 44 E HN -0.562 7.722 8.360 -0.018 0.066 0.438 45 T N -3.229 111.330 114.554 0.009 0.000 2.881 45 T HA 0.206 nan 4.350 nan 0.000 0.278 45 T C 0.187 174.892 174.700 0.008 0.000 0.982 45 T CA -1.396 60.703 62.100 -0.002 0.000 0.989 45 T CB 1.192 70.060 68.868 0.000 0.000 1.058 45 T HN 0.102 8.356 8.240 0.023 0.000 0.529 46 G N 1.888 110.687 108.800 -0.002 0.000 2.582 46 G HA2 -0.425 nan 3.960 nan 0.000 0.288 46 G HA3 -0.425 nan 3.960 nan 0.000 0.288 46 G C -0.133 174.776 174.900 0.015 0.000 1.247 46 G CA 1.801 46.904 45.100 0.006 0.000 0.972 46 G HN 0.043 8.326 8.290 -0.012 0.000 0.557 47 N N -0.411 118.314 118.700 0.042 0.000 2.159 47 N HA 0.226 nan 4.740 nan 0.000 0.217 47 N C 0.454 176.054 175.510 0.149 0.000 1.223 47 N CA 0.253 53.347 53.050 0.073 0.000 0.896 47 N CB 1.201 39.720 38.487 0.053 0.000 1.064 47 N HN -0.042 8.362 8.380 0.040 0.000 0.518 48 L N -2.159 119.151 121.223 0.144 0.000 2.642 48 L HA 0.226 nan 4.340 nan 0.000 0.233 48 L C 0.110 177.112 176.870 0.220 0.000 1.077 48 L CA 0.165 55.130 54.840 0.209 0.000 0.879 48 L CB 0.930 43.037 42.059 0.080 0.000 1.151 48 L HN -0.156 8.129 8.230 0.091 0.000 0.495 49 G N -1.385 107.499 108.800 0.140 0.000 2.564 49 G HA2 -0.490 nan 3.960 nan 0.000 0.273 49 G HA3 -0.490 nan 3.960 nan 0.000 0.273 49 G C -0.027 174.913 174.900 0.066 0.000 1.242 49 G CA 0.984 46.157 45.100 0.121 0.000 0.951 49 G HN -0.275 8.075 8.290 0.099 0.000 0.564 50 T N -2.270 112.320 114.554 0.061 0.000 2.937 50 T HA -0.014 nan 4.350 nan 0.000 0.260 50 T C 1.179 175.818 174.700 -0.101 0.000 1.051 50 T CA 2.189 64.278 62.100 -0.018 0.000 1.141 50 T CB 0.517 69.373 68.868 -0.020 0.000 0.879 50 T HN -0.075 8.633 8.240 0.113 -0.400 0.459 51 L N -0.511 120.622 121.223 -0.150 0.000 2.298 51 L HA 0.294 nan 4.340 nan 0.000 0.209 51 L C 1.806 178.473 176.870 -0.337 0.000 1.084 51 L CA 0.873 55.528 54.840 -0.308 0.000 0.816 51 L CB -0.080 41.642 42.059 -0.561 0.000 0.967 51 L HN -0.389 7.806 8.230 -0.058 0.000 0.460 52 G N -0.037 108.514 108.800 -0.416 0.000 2.476 52 G HA2 -0.240 nan 3.960 nan 0.000 0.218 52 G HA3 -0.240 nan 3.960 nan 0.000 0.218 52 G C -1.859 172.895 174.900 -0.243 0.000 1.164 52 G CA 3.338 48.066 45.100 -0.620 0.000 0.768 52 G HN -0.287 7.870 8.290 -0.220 0.000 0.560 53 P HA -0.186 nan 4.420 nan 0.000 0.216 53 P C 1.800 179.054 177.300 -0.078 0.000 1.150 53 P CA 3.288 66.344 63.100 -0.072 0.000 0.837 53 P CB -0.256 31.414 31.700 -0.051 0.000 0.786 54 S N -1.006 114.628 115.700 -0.110 0.000 2.368 54 S HA -0.292 nan 4.470 nan 0.000 0.224 54 S C 2.249 176.791 174.600 -0.097 0.000 1.029 54 S CA 3.513 61.653 58.200 -0.100 0.000 0.988 54 S CB -0.311 62.815 63.200 -0.124 0.000 0.838 54 S HN -0.641 7.576 8.310 -0.136 0.012 0.462 55 I N 1.332 121.829 120.570 -0.121 0.000 2.252 55 I HA -0.482 nan 4.170 nan 0.000 0.245 55 I C 1.353 177.395 176.117 -0.125 0.000 1.102 55 I CA 3.643 64.870 61.300 -0.121 0.000 1.385 55 I CB -0.232 37.695 38.000 -0.122 0.000 1.064 55 I HN -0.683 7.430 8.210 -0.161 0.000 0.414 56 A N -0.795 121.986 122.820 -0.065 0.000 1.883 56 A HA -0.411 nan 4.320 nan 0.000 0.217 56 A C 1.932 179.514 177.584 -0.003 0.000 1.186 56 A CA 3.485 55.524 52.037 0.002 0.000 0.624 56 A CB -0.906 18.133 19.000 0.065 0.000 0.822 56 A HN 0.289 8.401 8.150 -0.063 0.000 0.444 57 S N -2.083 113.605 115.700 -0.019 0.000 2.399 57 S HA -0.427 nan 4.470 nan 0.000 0.231 57 S C 2.299 176.881 174.600 -0.030 0.000 1.022 57 S CA 3.270 61.461 58.200 -0.015 0.000 0.983 57 S CB -0.290 62.897 63.200 -0.023 0.000 0.803 57 S HN -0.034 8.258 8.310 -0.031 0.000 0.480 58 N N 2.638 121.307 118.700 -0.051 0.000 2.270 58 N HA -0.159 nan 4.740 nan 0.000 0.181 58 N C 2.329 177.785 175.510 -0.089 0.000 1.016 58 N CA 2.849 55.857 53.050 -0.070 0.000 0.870 58 N CB 0.021 38.466 38.487 -0.071 0.000 0.979 58 N HN -0.766 7.567 8.380 -0.057 0.013 0.431 59 L N 0.155 121.342 121.223 -0.061 0.000 2.072 59 L HA -0.356 nan 4.340 nan 0.000 0.205 59 L C 1.649 178.556 176.870 0.062 0.000 1.079 59 L CA 3.591 58.435 54.840 0.006 0.000 0.752 59 L CB -0.329 41.761 42.059 0.052 0.000 0.906 59 L HN -0.091 8.012 8.230 -0.063 0.088 0.436 60 E N -0.424 119.811 120.200 0.058 0.000 2.110 60 E HA -0.400 nan 4.350 nan 0.000 0.193 60 E C 2.889 179.496 176.600 0.013 0.000 0.988 60 E CA 3.353 59.797 56.400 0.075 0.000 0.804 60 E CB -0.377 29.362 29.700 0.064 0.000 0.745 60 E HN 0.133 8.516 8.360 0.038 0.000 0.458 61 S N 0.025 115.700 115.700 -0.042 0.000 2.383 61 S HA -0.256 nan 4.470 nan 0.000 0.227 61 S C 1.326 175.844 174.600 -0.136 0.000 1.026 61 S CA 3.172 61.329 58.200 -0.071 0.000 0.981 61 S CB -0.309 62.845 63.200 -0.076 0.000 0.818 61 S HN -0.342 7.845 8.310 -0.043 0.097 0.472 62 A N -0.488 122.172 122.820 -0.267 0.000 1.897 62 A HA -0.086 nan 4.320 nan 0.000 0.215 62 A C 1.434 178.698 177.584 -0.532 0.000 1.181 62 A CA 2.648 54.381 52.037 -0.507 0.000 0.620 62 A CB 0.252 18.732 19.000 -0.867 0.000 0.821 62 A HN -0.531 7.385 8.150 -0.253 0.082 0.443 63 F N -5.600 114.340 119.950 -0.016 0.000 2.704 63 F HA 0.050 nan 4.527 nan 0.000 0.304 63 F C -0.288 175.508 175.800 -0.007 0.000 1.094 63 F CA -0.714 57.277 58.000 -0.015 0.000 1.275 63 F CB 1.572 40.562 39.000 -0.018 0.000 1.073 63 F HN -0.348 7.843 8.300 -0.182 0.000 0.586 64 G N -0.707 108.170 108.800 0.128 0.000 2.690 64 G HA2 -0.265 nan 3.960 nan 0.000 0.686 64 G HA3 -0.265 nan 3.960 nan 0.000 0.686 64 G C -0.214 174.757 174.900 0.118 0.000 1.277 64 G CA -0.812 44.344 45.100 0.093 0.000 0.799 64 G HN -0.498 7.741 8.290 0.071 0.094 0.613 65 K N 0.274 120.731 120.400 0.095 0.000 2.147 65 K HA -0.194 nan 4.320 nan 0.000 0.205 65 K C 0.232 176.920 176.600 0.147 0.000 1.049 65 K CA 2.460 58.815 56.287 0.115 0.000 0.936 65 K CB -0.305 32.248 32.500 0.088 0.000 0.722 65 K HN 0.370 8.663 8.250 0.073 0.000 0.446 66 D N -3.635 116.836 120.400 0.118 0.000 2.339 66 D HA 0.080 nan 4.640 nan 0.000 0.217 66 D C 0.319 176.645 176.300 0.043 0.000 1.050 66 D CA 0.689 54.760 54.000 0.119 0.000 0.856 66 D CB -0.126 40.728 40.800 0.090 0.000 0.922 66 D HN 0.007 8.433 8.370 0.093 0.000 0.518 67 G N -1.501 107.336 108.800 0.061 0.000 2.744 67 G HA2 -0.009 nan 3.960 nan 0.000 0.211 67 G HA3 -0.009 nan 3.960 nan 0.000 0.211 67 G C -2.043 172.827 174.900 -0.049 0.000 1.146 67 G CA 0.375 45.484 45.100 0.015 0.000 0.787 67 G HN -0.530 7.633 8.290 0.105 0.190 0.534 68 V N -1.776 118.169 119.914 0.052 0.000 2.808 68 V HA 0.586 nan 4.120 nan 0.000 0.308 68 V C -1.988 174.271 176.094 0.275 0.000 1.099 68 V CA -1.799 60.542 62.300 0.069 0.000 0.920 68 V CB 2.449 34.369 31.823 0.162 0.000 1.014 68 V HN -0.855 7.412 8.190 0.129 0.000 0.425 69 W N 7.343 128.679 121.300 0.059 0.000 2.429 69 W HA 0.407 nan 4.660 nan 0.000 0.314 69 W C -1.195 175.392 176.519 0.114 0.000 1.062 69 W CA -3.936 53.449 57.345 0.067 0.000 1.211 69 W CB 1.871 31.355 29.460 0.040 0.000 1.305 69 W HN 0.610 8.919 8.180 0.215 0.000 0.476 70 I N 4.103 124.856 120.570 0.304 0.000 2.336 70 I HA 0.497 nan 4.170 nan 0.000 0.292 70 I C -1.765 174.428 176.117 0.127 0.000 0.991 70 I CA -2.168 59.290 61.300 0.263 0.000 1.227 70 I CB 0.059 38.196 38.000 0.227 0.000 1.366 70 I HN 0.392 9.099 8.210 0.252 -0.345 0.466 71 Q N 7.941 127.784 119.800 0.071 0.000 2.275 71 Q HA 0.523 nan 4.340 nan 0.000 0.266 71 Q C -1.518 174.452 176.000 -0.050 0.000 1.002 71 Q CA -1.898 53.897 55.803 -0.014 0.000 0.761 71 Q CB 3.429 32.144 28.738 -0.039 0.000 1.255 71 Q HN 0.721 9.029 8.270 0.063 0.000 0.446 72 G N 3.549 112.346 108.800 -0.005 0.000 2.504 72 G HA2 0.510 nan 3.960 nan 0.000 0.288 72 G HA3 0.510 nan 3.960 nan 0.000 0.288 72 G C -1.643 173.250 174.900 -0.011 0.000 1.182 72 G CA -1.370 43.749 45.100 0.031 0.000 0.894 72 G HN 0.186 8.478 8.290 0.002 0.000 0.521 73 V N 1.830 121.748 119.914 0.007 0.000 2.339 73 V HA 0.123 nan 4.120 nan 0.000 0.261 73 V C -0.574 175.597 176.094 0.127 0.000 1.058 73 V CA 0.222 62.528 62.300 0.010 0.000 0.897 73 V CB -1.467 30.317 31.823 -0.065 0.000 1.052 73 V HN -0.185 8.030 8.190 0.041 0.000 0.480 74 G N 4.227 113.065 108.800 0.064 0.000 3.410 74 G HA2 0.284 nan 3.960 nan 0.000 0.189 74 G HA3 0.284 nan 3.960 nan 0.000 0.189 74 G C -0.486 174.448 174.900 0.057 0.000 1.404 74 G CA -0.502 44.632 45.100 0.056 0.000 0.898 74 G HN -0.392 7.911 8.290 0.020 0.000 0.650 75 G N 1.423 110.235 108.800 0.021 0.000 2.665 75 G HA2 -0.426 nan 3.960 nan 0.000 0.326 75 G HA3 -0.426 nan 3.960 nan 0.000 0.326 75 G C 0.897 175.815 174.900 0.029 0.000 1.231 75 G CA 1.148 46.259 45.100 0.018 0.000 0.992 75 G HN -0.156 8.138 8.290 0.008 0.000 0.549 76 A N 3.824 126.672 122.820 0.046 0.000 2.119 76 A HA -0.026 nan 4.320 nan 0.000 0.217 76 A C 0.072 177.721 177.584 0.107 0.000 1.153 76 A CA 0.932 53.003 52.037 0.055 0.000 0.692 76 A CB 0.350 19.379 19.000 0.048 0.000 0.799 76 A HN -0.346 8.129 8.150 0.043 -0.299 0.458 77 Y N 0.598 120.884 120.300 -0.024 0.000 2.613 77 Y HA -0.065 nan 4.550 nan 0.000 0.354 77 Y C -0.792 175.097 175.900 -0.018 0.000 1.063 77 Y CA -2.139 55.947 58.100 -0.025 0.000 1.384 77 Y CB -0.364 38.073 38.460 -0.038 0.000 1.199 77 Y HN -0.315 8.032 8.280 0.186 0.045 0.517 78 R N 7.981 128.349 120.500 -0.220 0.000 2.317 78 R HA -0.051 nan 4.340 nan 0.000 0.208 78 R C -0.766 175.280 176.300 -0.424 0.000 0.914 78 R CA -2.286 53.651 56.100 -0.272 0.000 1.060 78 R CB -0.889 29.342 30.300 -0.114 0.000 1.015 78 R HN -0.310 7.940 8.270 -0.033 0.000 0.498 79 A N -1.118 121.226 122.820 -0.794 0.000 2.640 79 A HA -0.252 nan 4.320 nan 0.000 0.300 79 A C -0.588 176.887 177.584 -0.181 0.000 1.499 79 A CA 0.556 52.242 52.037 -0.585 0.000 0.759 79 A CB -1.519 17.118 19.000 -0.605 0.000 1.048 79 A HN 0.037 7.440 8.150 -1.136 0.066 0.450 80 T N 1.226 115.726 114.554 -0.090 0.000 2.779 80 T HA 0.039 nan 4.350 nan 0.000 0.296 80 T C 1.135 175.835 174.700 0.000 0.000 0.938 80 T CA 0.350 62.429 62.100 -0.035 0.000 1.119 80 T CB 0.372 69.230 68.868 -0.017 0.000 0.891 80 T HN -0.017 8.183 8.240 -0.066 0.000 0.526 81 L N 8.346 129.568 121.223 -0.002 0.000 2.021 81 L HA -0.295 nan 4.340 nan 0.000 0.215 81 L C 1.633 178.511 176.870 0.013 0.000 1.074 81 L CA 3.360 58.206 54.840 0.011 0.000 0.760 81 L CB -0.450 41.614 42.059 0.008 0.000 0.889 81 L HN 0.627 8.850 8.230 -0.012 0.000 0.433 82 G N -4.811 103.994 108.800 0.009 0.000 2.462 82 G HA2 -0.335 nan 3.960 nan 0.000 0.220 82 G HA3 -0.335 nan 3.960 nan 0.000 0.220 82 G C 1.334 176.243 174.900 0.015 0.000 1.121 82 G CA 1.977 47.082 45.100 0.008 0.000 0.758 82 G HN 0.313 8.596 8.290 0.005 0.010 0.559 83 D N 1.510 121.925 120.400 0.025 0.000 2.350 83 D HA -0.116 nan 4.640 nan 0.000 0.216 83 D C 2.236 178.557 176.300 0.035 0.000 0.968 83 D CA 2.168 56.189 54.000 0.036 0.000 0.894 83 D CB -0.648 40.188 40.800 0.059 0.000 0.909 83 D HN -0.360 7.886 8.370 0.026 0.139 0.520 84 N N -0.164 118.553 118.700 0.029 0.000 2.364 84 N HA -0.255 nan 4.740 nan 0.000 0.183 84 N C 0.231 175.744 175.510 0.006 0.000 1.022 84 N CA 2.595 55.657 53.050 0.020 0.000 0.883 84 N CB -0.078 38.415 38.487 0.010 0.000 0.965 84 N HN -0.313 8.024 8.380 0.027 0.059 0.438 85 A N -3.088 119.735 122.820 0.005 0.000 2.218 85 A HA 0.031 nan 4.320 nan 0.000 0.209 85 A C 0.290 177.874 177.584 0.000 0.000 1.168 85 A CA -0.082 51.954 52.037 -0.001 0.000 0.804 85 A CB 0.518 19.517 19.000 -0.002 0.000 0.834 85 A HN -0.651 7.457 8.150 0.009 0.047 0.482 86 L N -0.838 120.388 121.223 0.006 0.000 2.473 86 L HA 0.081 nan 4.340 nan 0.000 0.268 86 L C -0.531 176.340 176.870 0.002 0.000 1.215 86 L CA -1.697 53.147 54.840 0.006 0.000 0.823 86 L CB -0.858 41.209 42.059 0.012 0.000 1.099 86 L HN -0.645 7.427 8.230 0.011 0.165 0.483 87 P HA -0.298 nan 4.420 nan 0.000 0.217 87 P C 0.706 178.004 177.300 -0.003 0.000 1.158 87 P CA 2.876 65.974 63.100 -0.003 0.000 0.887 87 P CB 0.005 31.705 31.700 -0.001 0.000 0.792 88 R N -6.478 114.022 120.500 0.000 0.000 2.317 88 R HA 0.035 nan 4.340 nan 0.000 0.208 88 R C 0.390 176.693 176.300 0.005 0.000 0.914 88 R CA -0.409 55.692 56.100 0.002 0.000 1.060 88 R CB -0.126 30.175 30.300 0.002 0.000 1.015 88 R HN 0.071 8.342 8.270 0.003 0.000 0.498 89 G N -2.278 106.525 108.800 0.005 0.000 2.157 89 G HA2 -0.258 nan 3.960 nan 0.000 0.248 89 G HA3 -0.258 nan 3.960 nan 0.000 0.248 89 G C -2.099 172.815 174.900 0.024 0.000 0.979 89 G CA 0.170 45.277 45.100 0.011 0.000 0.650 89 G HN 0.065 8.169 8.290 0.003 0.188 0.529 90 T N -2.968 111.599 114.554 0.022 0.000 2.677 90 T HA 0.203 nan 4.350 nan 0.000 0.305 90 T C -1.942 172.777 174.700 0.032 0.000 1.569 90 T CA -1.100 61.022 62.100 0.038 0.000 0.984 90 T CB 2.101 70.971 68.868 0.004 0.000 1.629 90 T HN -0.891 7.301 8.240 0.014 0.057 0.494 91 S N -0.164 115.567 115.700 0.051 0.000 2.632 91 S HA 0.346 nan 4.470 nan 0.000 0.267 91 S C 1.660 176.273 174.600 0.022 0.000 1.276 91 S CA -0.976 57.248 58.200 0.040 0.000 0.998 91 S CB 1.095 64.330 63.200 0.057 0.000 0.953 91 S HN 0.426 8.788 8.310 0.086 0.000 0.547 92 S N 3.064 118.775 115.700 0.018 0.000 2.383 92 S HA -0.207 nan 4.470 nan 0.000 0.227 92 S C 1.998 176.606 174.600 0.013 0.000 1.026 92 S CA 3.191 61.397 58.200 0.010 0.000 0.981 92 S CB -0.496 62.710 63.200 0.010 0.000 0.818 92 S HN 0.645 8.967 8.310 0.019 0.000 0.472 93 A N 1.251 124.085 122.820 0.023 0.000 1.902 93 A HA -0.170 nan 4.320 nan 0.000 0.217 93 A C 1.732 179.336 177.584 0.033 0.000 1.181 93 A CA 2.756 54.810 52.037 0.028 0.000 0.623 93 A CB -0.952 18.069 19.000 0.036 0.000 0.818 93 A HN 0.156 8.321 8.150 0.026 0.000 0.443 94 A N -1.521 121.327 122.820 0.047 0.000 1.898 94 A HA -0.276 nan 4.320 nan 0.000 0.216 94 A C 2.005 179.550 177.584 -0.064 0.000 1.181 94 A CA 2.813 54.865 52.037 0.026 0.000 0.620 94 A CB -0.686 18.346 19.000 0.053 0.000 0.819 94 A HN -0.503 7.681 8.150 0.057 0.000 0.442 95 I N -1.340 119.201 120.570 -0.049 0.000 2.226 95 I HA -0.582 nan 4.170 nan 0.000 0.245 95 I C 1.598 177.705 176.117 -0.017 0.000 1.100 95 I CA 3.975 65.247 61.300 -0.045 0.000 1.374 95 I CB -0.259 37.726 38.000 -0.025 0.000 1.057 95 I HN -0.563 7.631 8.210 -0.027 0.000 0.413 96 R N -0.420 120.077 120.500 -0.005 0.000 2.091 96 R HA -0.461 nan 4.340 nan 0.000 0.238 96 R C 1.879 178.180 176.300 0.002 0.000 1.136 96 R CA 4.062 60.166 56.100 0.005 0.000 0.959 96 R CB -0.345 29.961 30.300 0.009 0.000 0.856 96 R HN -0.066 8.202 8.270 -0.003 0.000 0.437 97 E N -0.474 119.722 120.200 -0.007 0.000 2.051 97 E HA -0.297 nan 4.350 nan 0.000 0.192 97 E C 2.243 178.814 176.600 -0.048 0.000 0.991 97 E CA 2.762 59.154 56.400 -0.014 0.000 0.799 97 E CB -0.482 29.222 29.700 0.007 0.000 0.748 97 E HN -0.452 7.809 8.360 -0.004 0.097 0.449 98 M N 0.132 119.686 119.600 -0.077 0.000 2.175 98 M HA -0.306 nan 4.480 nan 0.000 0.264 98 M C 2.019 178.302 176.300 -0.028 0.000 1.063 98 M CA 3.826 59.047 55.300 -0.131 0.000 1.119 98 M CB 0.040 32.549 32.600 -0.153 0.000 1.377 98 M HN -0.488 7.756 8.290 -0.077 0.000 0.415 99 L N -2.110 119.158 121.223 0.075 0.000 2.042 99 L HA -0.426 nan 4.340 nan 0.000 0.210 99 L C 2.045 178.983 176.870 0.114 0.000 1.076 99 L CA 2.907 57.844 54.840 0.161 0.000 0.749 99 L CB -0.471 41.639 42.059 0.085 0.000 0.893 99 L HN 0.325 8.576 8.230 0.034 0.000 0.432 100 G N -1.753 107.071 108.800 0.041 0.000 2.422 100 G HA2 -0.345 nan 3.960 nan 0.000 0.218 100 G HA3 -0.345 nan 3.960 nan 0.000 0.218 100 G C 1.120 176.025 174.900 0.008 0.000 1.146 100 G CA 2.072 47.186 45.100 0.024 0.000 0.769 100 G HN -0.044 8.260 8.290 0.023 0.000 0.547 101 L N 1.219 122.408 121.223 -0.056 0.000 2.056 101 L HA -0.331 nan 4.340 nan 0.000 0.207 101 L C 2.066 178.883 176.870 -0.089 0.000 1.078 101 L CA 2.687 57.456 54.840 -0.119 0.000 0.749 101 L CB -0.172 41.742 42.059 -0.242 0.000 0.901 101 L HN -0.538 7.533 8.230 -0.078 0.112 0.433 102 F N -0.861 119.081 119.950 -0.012 0.000 2.134 102 F HA -0.469 nan 4.527 nan 0.000 0.299 102 F C 2.434 178.238 175.800 0.007 0.000 1.097 102 F CA 4.225 62.221 58.000 -0.006 0.000 1.264 102 F CB -0.784 38.203 39.000 -0.022 0.000 1.001 102 F HN -0.281 7.976 8.300 -0.071 0.000 0.479 103 Q N -1.526 118.389 119.800 0.192 0.000 2.084 103 Q HA -0.408 nan 4.340 nan 0.000 0.202 103 Q C 2.605 178.656 176.000 0.086 0.000 0.978 103 Q CA 3.557 59.428 55.803 0.114 0.000 0.844 103 Q CB -0.301 28.485 28.738 0.080 0.000 0.898 103 Q HN 0.115 8.498 8.270 0.189 0.000 0.426 104 Q N -0.353 119.488 119.800 0.068 0.000 2.124 104 Q HA -0.351 nan 4.340 nan 0.000 0.202 104 Q C 2.378 178.429 176.000 0.085 0.000 0.977 104 Q CA 3.003 58.841 55.803 0.058 0.000 0.850 104 Q CB -0.140 28.617 28.738 0.032 0.000 0.901 104 Q HN 0.006 8.237 8.270 0.059 0.075 0.429 105 A N -0.662 122.218 122.820 0.100 0.000 1.902 105 A HA -0.333 nan 4.320 nan 0.000 0.217 105 A C 2.023 179.673 177.584 0.110 0.000 1.181 105 A CA 3.106 55.220 52.037 0.128 0.000 0.623 105 A CB -0.819 18.265 19.000 0.140 0.000 0.818 105 A HN 0.277 8.404 8.150 0.090 0.077 0.443 106 N N -3.696 115.068 118.700 0.106 0.000 2.166 106 N HA -0.275 nan 4.740 nan 0.000 0.186 106 N C 1.476 177.021 175.510 0.058 0.000 1.019 106 N CA 2.853 55.949 53.050 0.077 0.000 0.856 106 N CB 0.380 38.912 38.487 0.075 0.000 0.993 106 N HN -0.138 8.317 8.380 0.125 0.000 0.426 107 T N -4.956 109.635 114.554 0.062 0.000 2.939 107 T HA -0.003 nan 4.350 nan 0.000 0.254 107 T C 1.190 175.924 174.700 0.056 0.000 1.041 107 T CA 1.633 63.764 62.100 0.050 0.000 1.142 107 T CB 0.175 69.070 68.868 0.045 0.000 0.874 107 T HN -0.383 7.899 8.240 0.070 0.000 0.452 108 K N 2.043 122.490 120.400 0.078 0.000 2.103 108 K HA -0.105 nan 4.320 nan 0.000 0.204 108 K C 0.348 177.003 176.600 0.091 0.000 1.052 108 K CA 2.231 58.579 56.287 0.102 0.000 0.945 108 K CB 1.013 33.605 32.500 0.153 0.000 0.722 108 K HN -0.033 8.268 8.250 0.084 0.000 0.443 109 c N 0.903 119.545 118.600 0.070 0.000 3.328 109 c HA 0.543 nan 4.570 nan 0.000 0.230 109 c C -1.741 172.348 174.090 -0.001 0.000 1.232 109 c CA -2.494 53.839 56.329 0.008 0.000 1.431 109 c CB -1.677 40.801 42.510 -0.053 0.000 1.818 109 c HN -0.096 8.078 8.230 0.083 0.106 0.484 110 P HA -0.238 nan 4.420 nan 0.000 0.216 110 P C 0.130 177.422 177.300 -0.013 0.000 1.150 110 P CA 2.558 65.659 63.100 0.002 0.000 0.843 110 P CB 0.273 31.974 31.700 0.002 0.000 0.787 111 D N -3.424 116.956 120.400 -0.032 0.000 2.340 111 D HA 0.008 nan 4.640 nan 0.000 0.220 111 D C -1.052 175.210 176.300 -0.064 0.000 1.039 111 D CA -0.106 53.868 54.000 -0.044 0.000 0.866 111 D CB -0.298 40.472 40.800 -0.049 0.000 0.913 111 D HN 0.227 8.577 8.370 -0.034 0.000 0.523 112 A N -0.143 122.634 122.820 -0.072 0.000 2.371 112 A HA 0.292 nan 4.320 nan 0.000 0.257 112 A C -0.128 177.421 177.584 -0.058 0.000 1.089 112 A CA -0.083 51.896 52.037 -0.097 0.000 0.794 112 A CB 0.648 19.577 19.000 -0.118 0.000 1.029 112 A HN -0.615 7.446 8.150 -0.055 0.056 0.488 113 T N 3.989 118.495 114.554 -0.080 0.000 2.806 113 T HA 0.300 nan 4.350 nan 0.000 0.290 113 T C -0.762 173.933 174.700 -0.008 0.000 0.966 113 T CA 0.593 62.666 62.100 -0.046 0.000 1.060 113 T CB 0.488 69.307 68.868 -0.082 0.000 0.927 113 T HN 0.243 8.408 8.240 -0.126 0.000 0.485 114 L N 4.926 126.184 121.223 0.059 0.000 2.352 114 L HA 1.032 nan 4.340 nan 0.000 0.269 114 L C -1.352 175.625 176.870 0.179 0.000 1.034 114 L CA -1.086 53.838 54.840 0.140 0.000 0.806 114 L CB 1.686 43.871 42.059 0.209 0.000 1.244 114 L HN 0.111 8.375 8.230 0.057 0.000 0.447 115 I N -6.473 114.261 120.570 0.274 0.000 2.913 115 I HA 0.915 nan 4.170 nan 0.000 0.302 115 I C -2.332 174.074 176.117 0.481 0.000 1.246 115 I CA -1.605 59.910 61.300 0.359 0.000 1.010 115 I CB 3.793 41.996 38.000 0.339 0.000 1.259 115 I HN 0.401 8.788 8.210 0.295 0.000 0.434 116 A N 0.659 123.748 122.820 0.448 0.000 2.569 116 A HA 1.000 nan 4.320 nan 0.000 0.290 116 A C -2.138 175.684 177.584 0.395 0.000 1.136 116 A CA -1.750 50.466 52.037 0.299 0.000 0.710 116 A CB 3.621 22.775 19.000 0.257 0.000 1.303 116 A HN 0.491 8.889 8.150 0.412 0.000 0.413 117 G N -3.714 105.214 108.800 0.214 0.000 2.547 117 G HA2 0.606 nan 3.960 nan 0.000 0.291 117 G HA3 0.606 nan 3.960 nan 0.000 0.291 117 G C -2.771 172.122 174.900 -0.011 0.000 1.471 117 G CA 0.303 45.595 45.100 0.320 0.000 0.798 117 G HN -0.236 8.043 8.290 -0.018 0.000 0.504 118 G N -2.569 106.235 108.800 0.007 0.000 2.703 118 G HA2 0.644 nan 3.960 nan 0.000 0.294 118 G HA3 0.644 nan 3.960 nan 0.000 0.294 118 G C -3.469 171.527 174.900 0.159 0.000 1.451 118 G CA 0.248 45.206 45.100 -0.235 0.000 0.869 118 G HN -0.022 8.369 8.290 0.168 0.000 0.516 119 H N 2.923 121.995 119.070 0.002 0.000 2.529 119 H HA 0.621 nan 4.556 nan 0.000 0.348 119 H C -0.524 174.871 175.328 0.111 0.000 1.079 119 H CA -2.443 53.696 56.048 0.151 0.000 1.198 119 H CB 3.142 32.987 29.762 0.140 0.000 1.521 119 H HN -0.086 8.151 8.280 -0.071 0.000 0.514 120 S N 6.245 121.849 115.700 -0.160 0.000 4.114 120 S HA -0.529 nan 4.470 nan 0.000 0.618 120 S C 0.680 175.307 174.600 0.044 0.000 1.937 120 S CA 2.917 61.071 58.200 -0.077 0.000 4.228 120 S CB -0.853 62.135 63.200 -0.354 0.000 0.216 120 S HN 0.772 9.134 8.310 0.087 0.000 0.528 121 Q N 4.433 124.262 119.800 0.049 0.000 2.135 121 Q HA -0.244 nan 4.340 nan 0.000 0.204 121 Q C 1.848 177.880 176.000 0.054 0.000 0.981 121 Q CA 2.741 58.598 55.803 0.089 0.000 0.856 121 Q CB -0.328 28.500 28.738 0.150 0.000 0.902 121 Q HN 0.508 8.799 8.270 0.035 0.000 0.425 122 G N -2.820 106.008 108.800 0.046 0.000 2.448 122 G HA2 -0.271 nan 3.960 nan 0.000 0.219 122 G HA3 -0.271 nan 3.960 nan 0.000 0.219 122 G C 0.356 175.187 174.900 -0.115 0.000 1.127 122 G CA 1.432 46.474 45.100 -0.097 0.000 0.766 122 G HN 0.007 8.342 8.290 0.077 0.001 0.552 123 A N 1.780 124.595 122.820 -0.008 0.000 1.929 123 A HA -0.105 nan 4.320 nan 0.000 0.216 123 A C 1.663 179.281 177.584 0.055 0.000 1.176 123 A CA 2.669 54.707 52.037 0.001 0.000 0.628 123 A CB -0.718 18.342 19.000 0.099 0.000 0.816 123 A HN -0.229 7.705 8.150 0.036 0.237 0.444 124 A N -0.565 122.335 122.820 0.134 0.000 1.898 124 A HA -0.232 nan 4.320 nan 0.000 0.216 124 A C 1.663 179.260 177.584 0.022 0.000 1.181 124 A CA 2.898 55.020 52.037 0.143 0.000 0.620 124 A CB -0.706 18.346 19.000 0.087 0.000 0.819 124 A HN -0.515 7.629 8.150 0.118 0.077 0.442 125 L N -0.998 120.181 121.223 -0.073 0.000 2.017 125 L HA -0.358 nan 4.340 nan 0.000 0.208 125 L C 1.696 178.488 176.870 -0.130 0.000 1.073 125 L CA 2.738 57.478 54.840 -0.167 0.000 0.745 125 L CB -0.765 41.055 42.059 -0.398 0.000 0.894 125 L HN 0.117 8.304 8.230 -0.071 0.000 0.432 126 A N -1.732 121.009 122.820 -0.131 0.000 1.902 126 A HA -0.390 nan 4.320 nan 0.000 0.217 126 A C 1.827 179.357 177.584 -0.089 0.000 1.181 126 A CA 3.201 55.182 52.037 -0.094 0.000 0.623 126 A CB -1.063 17.863 19.000 -0.123 0.000 0.818 126 A HN 0.159 8.112 8.150 -0.149 0.107 0.443 127 A N -2.036 120.735 122.820 -0.080 0.000 1.902 127 A HA -0.297 nan 4.320 nan 0.000 0.217 127 A C 1.972 179.541 177.584 -0.026 0.000 1.181 127 A CA 2.867 54.873 52.037 -0.051 0.000 0.623 127 A CB -0.653 18.401 19.000 0.090 0.000 0.818 127 A HN 0.032 8.144 8.150 -0.065 0.000 0.443 128 A N -2.133 120.683 122.820 -0.008 0.000 1.898 128 A HA -0.297 nan 4.320 nan 0.000 0.216 128 A C 2.216 179.785 177.584 -0.025 0.000 1.181 128 A CA 3.020 55.050 52.037 -0.011 0.000 0.620 128 A CB -0.683 18.311 19.000 -0.011 0.000 0.819 128 A HN 0.352 8.502 8.150 -0.001 0.000 0.442 129 S N -0.300 115.385 115.700 -0.024 0.000 2.356 129 S HA -0.327 nan 4.470 nan 0.000 0.223 129 S C 2.083 176.645 174.600 -0.064 0.000 1.032 129 S CA 4.469 62.674 58.200 0.008 0.000 1.005 129 S CB -0.152 63.116 63.200 0.112 0.000 0.867 129 S HN -0.241 8.051 8.310 -0.030 0.000 0.449 130 I N 1.339 121.827 120.570 -0.137 0.000 2.286 130 I HA -0.528 nan 4.170 nan 0.000 0.248 130 I C 1.171 177.189 176.117 -0.165 0.000 1.115 130 I CA 4.203 65.337 61.300 -0.276 0.000 1.392 130 I CB -0.193 37.566 38.000 -0.402 0.000 1.065 130 I HN 0.044 8.193 8.210 -0.100 0.000 0.418 131 E N 0.379 120.525 120.200 -0.091 0.000 2.110 131 E HA -0.409 nan 4.350 nan 0.000 0.193 131 E C 2.296 178.874 176.600 -0.038 0.000 0.988 131 E CA 3.494 59.870 56.400 -0.041 0.000 0.804 131 E CB -0.182 29.510 29.700 -0.013 0.000 0.745 131 E HN -0.289 8.021 8.360 -0.084 0.000 0.458 132 D N -1.582 118.793 120.400 -0.041 0.000 2.323 132 D HA -0.096 nan 4.640 nan 0.000 0.209 132 D C 0.854 177.131 176.300 -0.037 0.000 0.973 132 D CA 1.390 55.373 54.000 -0.028 0.000 0.874 132 D CB 0.232 41.023 40.800 -0.015 0.000 0.930 132 D HN -0.655 7.601 8.370 -0.045 0.087 0.521 133 L N 1.368 122.548 121.223 -0.073 0.000 2.483 133 L HA -0.132 nan 4.340 nan 0.000 0.276 133 L C -1.300 175.531 176.870 -0.065 0.000 1.213 133 L CA 0.063 54.849 54.840 -0.090 0.000 0.843 133 L CB 1.080 43.010 42.059 -0.215 0.000 1.107 133 L HN -0.631 7.395 8.230 -0.098 0.145 0.487 134 D N 2.678 123.051 120.400 -0.045 0.000 2.455 134 D HA -0.054 nan 4.640 nan 0.000 0.241 134 D C 0.752 177.029 176.300 -0.038 0.000 1.138 134 D CA 0.242 54.225 54.000 -0.029 0.000 0.877 134 D CB 0.374 41.165 40.800 -0.014 0.000 1.187 134 D HN -0.094 8.252 8.370 -0.040 0.000 0.451 135 S N 3.791 119.476 115.700 -0.025 0.000 2.402 135 S HA -0.362 nan 4.470 nan 0.000 0.233 135 S C 1.758 176.347 174.600 -0.018 0.000 1.030 135 S CA 3.261 61.449 58.200 -0.019 0.000 1.003 135 S CB -0.228 62.967 63.200 -0.010 0.000 0.813 135 S HN 0.200 8.499 8.310 -0.018 0.000 0.477 136 A N 0.485 123.296 122.820 -0.016 0.000 1.972 136 A HA -0.128 nan 4.320 nan 0.000 0.219 136 A C 1.150 178.726 177.584 -0.014 0.000 1.169 136 A CA 2.376 54.406 52.037 -0.011 0.000 0.635 136 A CB -0.903 18.093 19.000 -0.006 0.000 0.810 136 A HN 0.195 8.307 8.150 -0.015 0.028 0.446 137 I N -3.243 117.310 120.570 -0.027 0.000 2.400 137 I HA -0.208 nan 4.170 nan 0.000 0.248 137 I C 2.159 178.225 176.117 -0.085 0.000 1.109 137 I CA 2.418 63.695 61.300 -0.038 0.000 1.425 137 I CB 0.316 38.292 38.000 -0.039 0.000 1.094 137 I HN -0.645 7.435 8.210 -0.032 0.111 0.425 138 R N 1.004 121.435 120.500 -0.114 0.000 2.103 138 R HA -0.411 nan 4.340 nan 0.000 0.242 138 R C 2.268 178.577 176.300 0.016 0.000 1.142 138 R CA 3.882 59.913 56.100 -0.116 0.000 0.960 138 R CB -0.251 30.006 30.300 -0.071 0.000 0.858 138 R HN 0.052 8.262 8.270 -0.099 0.000 0.439 139 D N -1.491 118.918 120.400 0.014 0.000 2.350 139 D HA -0.107 nan 4.640 nan 0.000 0.216 139 D C 1.443 177.758 176.300 0.025 0.000 0.968 139 D CA 2.528 56.542 54.000 0.023 0.000 0.894 139 D CB -0.754 40.045 40.800 -0.000 0.000 0.909 139 D HN 0.082 8.443 8.370 -0.008 0.005 0.520 140 K N -1.394 119.019 120.400 0.022 0.000 2.400 140 K HA -0.027 nan 4.320 nan 0.000 0.194 140 K C -0.149 176.488 176.600 0.061 0.000 1.033 140 K CA 0.527 56.831 56.287 0.029 0.000 1.021 140 K CB 0.717 33.233 32.500 0.025 0.000 0.808 140 K HN -0.265 7.793 8.250 0.004 0.195 0.505 141 I N 0.821 121.447 120.570 0.095 0.000 2.329 141 I HA -0.107 nan 4.170 nan 0.000 0.295 141 I C 0.167 176.408 176.117 0.208 0.000 1.109 141 I CA -0.118 61.277 61.300 0.158 0.000 1.297 141 I CB -0.932 37.138 38.000 0.117 0.000 1.433 141 I HN -0.385 7.721 8.210 0.084 0.154 0.509 142 A N 8.719 131.617 122.820 0.130 0.000 2.067 142 A HA -0.085 nan 4.320 nan 0.000 0.219 142 A C -0.876 176.764 177.584 0.093 0.000 1.158 142 A CA 1.808 53.887 52.037 0.071 0.000 0.661 142 A CB 0.278 19.285 19.000 0.012 0.000 0.801 142 A HN 0.503 8.719 8.150 0.110 0.000 0.452 143 G N -6.434 102.489 108.800 0.204 0.000 2.702 143 G HA2 0.195 nan 3.960 nan 0.000 0.296 143 G HA3 0.195 nan 3.960 nan 0.000 0.296 143 G C -2.731 172.404 174.900 0.392 0.000 1.463 143 G CA -0.179 45.089 45.100 0.280 0.000 0.890 143 G HN -0.836 7.563 8.290 0.232 0.030 0.534 144 T N 3.433 118.271 114.554 0.472 0.000 2.921 144 T HA 0.768 nan 4.350 nan 0.000 0.297 144 T C -1.508 173.329 174.700 0.228 0.000 1.013 144 T CA -0.388 61.889 62.100 0.295 0.000 0.990 144 T CB 2.770 71.676 68.868 0.064 0.000 1.023 144 T HN 0.371 8.971 8.240 0.599 0.000 0.447 145 V N 0.999 121.022 119.914 0.181 0.000 2.513 145 V HA 1.111 nan 4.120 nan 0.000 0.299 145 V C -2.052 173.950 176.094 -0.154 0.000 1.035 145 V CA -2.774 59.520 62.300 -0.010 0.000 0.889 145 V CB 1.359 33.225 31.823 0.070 0.000 0.988 145 V HN 0.459 8.813 8.190 0.274 0.000 0.440 146 L N 3.001 124.036 121.223 -0.313 0.000 2.381 146 L HA 0.804 nan 4.340 nan 0.000 0.274 146 L C -1.300 175.410 176.870 -0.267 0.000 0.988 146 L CA -1.159 53.513 54.840 -0.281 0.000 0.824 146 L CB 2.819 44.610 42.059 -0.448 0.000 1.263 146 L HN 0.408 8.435 8.230 -0.339 0.000 0.410 147 F N 0.416 120.387 119.950 0.035 0.000 2.480 147 F HA 0.557 nan 4.527 nan 0.000 0.329 147 F C 0.658 176.364 175.800 -0.157 0.000 1.091 147 F CA -1.565 56.302 58.000 -0.221 0.000 0.972 147 F CB 1.712 40.470 39.000 -0.404 0.000 1.150 147 F HN 0.678 9.130 8.300 0.254 0.000 0.467 148 G N 2.695 111.420 108.800 -0.125 0.000 2.395 148 G HA2 -0.551 nan 3.960 nan 0.000 0.300 148 G HA3 -0.551 nan 3.960 nan 0.000 0.300 148 G C -0.954 174.155 174.900 0.347 0.000 0.998 148 G CA 0.779 46.059 45.100 0.300 0.000 1.046 148 G HN 0.453 8.504 8.290 -0.398 0.000 0.513 149 Y N 1.240 121.610 120.300 0.116 0.000 2.784 149 Y HA -0.192 nan 4.550 nan 0.000 0.355 149 Y C 0.395 176.336 175.900 0.069 0.000 1.198 149 Y CA -2.237 55.904 58.100 0.069 0.000 1.588 149 Y CB -0.351 38.126 38.460 0.028 0.000 1.220 149 Y HN -0.556 7.932 8.280 0.342 -0.003 0.517 150 T N 3.980 118.605 114.554 0.118 0.000 2.977 150 T HA -0.217 nan 4.350 nan 0.000 0.271 150 T C 0.035 174.605 174.700 -0.217 0.000 1.105 150 T CA 1.829 63.907 62.100 -0.037 0.000 1.116 150 T CB -0.448 68.426 68.868 0.011 0.000 0.878 150 T HN -0.009 8.377 8.240 0.244 0.000 0.509 151 K N -2.361 117.721 120.400 -0.531 0.000 2.514 151 K HA 0.280 nan 4.320 nan 0.000 0.207 151 K C -0.106 175.951 176.600 -0.905 0.000 1.035 151 K CA -1.285 54.648 56.287 -0.590 0.000 1.113 151 K CB -0.786 31.490 32.500 -0.372 0.000 0.846 151 K HN -0.301 7.502 8.250 -0.665 0.048 0.491 152 N N 1.981 120.126 118.700 -0.924 0.000 2.069 152 N HA -0.324 nan 4.740 nan 0.000 0.191 152 N C 1.102 176.480 175.510 -0.220 0.000 1.031 152 N CA 3.751 56.487 53.050 -0.523 0.000 0.852 152 N CB -0.258 38.142 38.487 -0.146 0.000 1.018 152 N HN -0.288 7.517 8.380 -0.692 0.159 0.423 153 L N -1.100 120.023 121.223 -0.165 0.000 2.044 153 L HA -0.318 nan 4.340 nan 0.000 0.205 153 L C 1.537 178.354 176.870 -0.087 0.000 1.075 153 L CA 3.371 58.158 54.840 -0.089 0.000 0.747 153 L CB -0.458 41.563 42.059 -0.064 0.000 0.903 153 L HN 0.119 8.239 8.230 -0.183 0.000 0.435 154 Q N -2.321 117.409 119.800 -0.117 0.000 2.135 154 Q HA -0.350 nan 4.340 nan 0.000 0.204 154 Q C 1.332 177.292 176.000 -0.067 0.000 0.981 154 Q CA 3.035 58.786 55.803 -0.086 0.000 0.856 154 Q CB -0.441 28.241 28.738 -0.093 0.000 0.902 154 Q HN 0.078 8.255 8.270 -0.154 0.000 0.425 155 N N -3.696 114.950 118.700 -0.090 0.000 2.270 155 N HA 0.142 nan 4.740 nan 0.000 0.198 155 N C -1.382 174.137 175.510 0.016 0.000 1.117 155 N CA -0.460 52.580 53.050 -0.017 0.000 0.845 155 N CB 0.395 38.904 38.487 0.036 0.000 0.980 155 N HN -0.193 8.070 8.380 -0.170 0.015 0.486 156 R N -3.480 117.014 120.500 -0.010 0.000 3.525 156 R HA -0.397 nan 4.340 nan 0.000 0.276 156 R C 0.393 176.718 176.300 0.042 0.000 1.116 156 R CA 0.393 56.499 56.100 0.010 0.000 0.745 156 R CB -3.133 27.175 30.300 0.012 0.000 1.185 156 R HN 0.019 8.068 8.270 -0.040 0.197 0.454 157 G N -4.530 104.316 108.800 0.076 0.000 2.153 157 G HA2 -0.409 nan 3.960 nan 0.000 0.252 157 G HA3 -0.409 nan 3.960 nan 0.000 0.252 157 G C -0.619 174.385 174.900 0.173 0.000 0.994 157 G CA 0.383 45.572 45.100 0.147 0.000 0.698 157 G HN 0.528 8.728 8.290 0.035 0.111 0.521 158 R N -1.756 118.858 120.500 0.190 0.000 2.919 158 R HA 0.405 nan 4.340 nan 0.000 0.260 158 R C -1.731 174.691 176.300 0.203 0.000 1.067 158 R CA -2.664 53.528 56.100 0.152 0.000 1.003 158 R CB 2.665 33.025 30.300 0.099 0.000 1.192 158 R HN -0.538 7.671 8.270 0.171 0.163 0.488 159 I N 1.690 122.349 120.570 0.149 0.000 2.339 159 I HA 0.338 nan 4.170 nan 0.000 0.290 159 I C -2.098 174.095 176.117 0.125 0.000 0.994 159 I CA -3.472 57.898 61.300 0.116 0.000 1.191 159 I CB 1.723 39.739 38.000 0.027 0.000 1.343 159 I HN 0.487 8.790 8.210 0.156 0.000 0.458 160 P HA -0.131 nan 4.420 nan 0.000 0.264 160 P C -1.493 175.853 177.300 0.077 0.000 1.183 160 P CA 1.000 64.143 63.100 0.071 0.000 0.763 160 P CB 0.162 31.890 31.700 0.047 0.000 0.807 161 N N -3.681 115.063 118.700 0.073 0.000 2.828 161 N HA -0.455 nan 4.740 nan 0.000 0.248 161 N C -2.031 173.557 175.510 0.131 0.000 1.044 161 N CA 1.355 54.447 53.050 0.071 0.000 0.851 161 N CB -1.279 37.235 38.487 0.045 0.000 1.136 161 N HN 0.275 8.690 8.380 0.058 0.000 0.572 162 Y N 0.647 120.935 120.300 -0.020 0.000 2.425 162 Y HA 0.316 nan 4.550 nan 0.000 0.344 162 Y C -2.482 173.412 175.900 -0.009 0.000 0.969 162 Y CA -2.806 55.281 58.100 -0.023 0.000 1.052 162 Y CB 2.672 41.112 38.460 -0.033 0.000 1.215 162 Y HN -0.645 7.689 8.280 0.189 0.060 0.451 163 P HA -0.017 nan 4.420 nan 0.000 0.268 163 P C -0.395 176.784 177.300 -0.203 0.000 1.204 163 P CA 0.022 62.956 63.100 -0.276 0.000 0.768 163 P CB 0.918 32.438 31.700 -0.301 0.000 0.842 164 A N 4.177 126.950 122.820 -0.078 0.000 1.972 164 A HA -0.243 nan 4.320 nan 0.000 0.219 164 A C 2.032 179.607 177.584 -0.015 0.000 1.169 164 A CA 2.899 54.921 52.037 -0.026 0.000 0.635 164 A CB -0.731 18.261 19.000 -0.014 0.000 0.810 164 A HN 0.458 8.571 8.150 -0.062 0.000 0.446 165 D N -4.982 115.399 120.400 -0.032 0.000 2.312 165 D HA -0.222 nan 4.640 nan 0.000 0.211 165 D C 1.079 177.435 176.300 0.094 0.000 0.964 165 D CA 2.233 56.246 54.000 0.022 0.000 0.877 165 D CB -0.795 39.999 40.800 -0.010 0.000 0.924 165 D HN 0.403 8.715 8.370 -0.068 0.018 0.515 166 R N -2.725 117.782 120.500 0.012 0.000 2.393 166 R HA 0.238 nan 4.340 nan 0.000 0.244 166 R C -0.981 175.553 176.300 0.390 0.000 0.920 166 R CA -0.439 55.724 56.100 0.105 0.000 1.076 166 R CB 0.798 30.972 30.300 -0.210 0.000 1.119 166 R HN -0.680 7.364 8.270 -0.112 0.159 0.524 167 T N 0.942 115.660 114.554 0.272 0.000 2.823 167 T HA 0.517 nan 4.350 nan 0.000 0.279 167 T C -1.621 172.957 174.700 -0.204 0.000 0.998 167 T CA -0.669 61.526 62.100 0.160 0.000 0.994 167 T CB 1.685 70.620 68.868 0.112 0.000 0.960 167 T HN -0.618 7.552 8.240 0.167 0.171 0.448 168 K N 6.030 126.133 120.400 -0.495 0.000 2.507 168 K HA 0.354 nan 4.320 nan 0.000 0.252 168 K C -2.150 174.032 176.600 -0.697 0.000 0.943 168 K CA -0.821 54.940 56.287 -0.876 0.000 0.808 168 K CB 3.233 34.754 32.500 -1.632 0.000 1.142 168 K HN 0.349 8.413 8.250 -0.311 0.000 0.426 169 V N 5.677 125.223 119.914 -0.615 0.000 2.435 169 V HA 0.645 nan 4.120 nan 0.000 0.290 169 V C -0.739 175.027 176.094 -0.547 0.000 1.030 169 V CA -1.006 61.038 62.300 -0.426 0.000 0.881 169 V CB 1.152 32.889 31.823 -0.143 0.000 0.983 169 V HN 0.130 7.967 8.190 -0.589 0.000 0.445 170 F N 6.469 126.329 119.950 -0.150 0.000 2.347 170 F HA 0.306 nan 4.527 nan 0.000 0.366 170 F C -1.589 174.304 175.800 0.155 0.000 1.107 170 F CA -1.512 56.496 58.000 0.014 0.000 1.058 170 F CB 1.709 40.722 39.000 0.023 0.000 1.236 170 F HN 0.894 9.153 8.300 -0.068 0.000 0.456 171 c N 5.647 124.468 118.600 0.368 0.000 2.356 171 c HA 0.327 nan 4.570 nan 0.000 0.324 171 c C -1.122 173.199 174.090 0.384 0.000 1.167 171 c CA -1.581 54.988 56.329 0.401 0.000 1.420 171 c CB 0.987 43.641 42.510 0.239 0.000 2.036 171 c HN 0.460 8.858 8.230 0.280 0.000 0.435 172 N N 5.726 124.699 118.700 0.455 0.000 2.482 172 N HA 0.057 nan 4.740 nan 0.000 0.260 172 N C 0.212 175.812 175.510 0.150 0.000 1.236 172 N CA 0.065 53.240 53.050 0.208 0.000 0.938 172 N CB 1.162 39.649 38.487 0.001 0.000 1.128 172 N HN 0.333 9.152 8.380 0.732 0.000 0.448 173 T N 2.553 117.165 114.554 0.096 0.000 2.853 173 T HA -0.121 nan 4.350 nan 0.000 0.298 173 T C 0.748 175.485 174.700 0.061 0.000 0.978 173 T CA 2.099 64.243 62.100 0.073 0.000 1.152 173 T CB -0.166 68.733 68.868 0.052 0.000 0.914 173 T HN 0.199 8.488 8.240 0.082 0.000 0.539 174 G N 7.622 116.460 108.800 0.063 0.000 2.176 174 G HA2 -0.339 nan 3.960 nan 0.000 0.232 174 G HA3 -0.339 nan 3.960 nan 0.000 0.232 174 G C -1.296 173.649 174.900 0.074 0.000 0.986 174 G CA -0.333 44.800 45.100 0.054 0.000 0.643 174 G HN 0.430 8.760 8.290 0.067 0.000 0.522 175 D N 1.941 122.410 120.400 0.116 0.000 2.422 175 D HA 0.170 nan 4.640 nan 0.000 0.227 175 D C 0.994 177.364 176.300 0.116 0.000 1.190 175 D CA -1.542 52.560 54.000 0.170 0.000 0.905 175 D CB -0.434 40.562 40.800 0.327 0.000 1.034 175 D HN -0.401 7.985 8.370 0.126 0.059 0.507 176 L N 5.155 126.411 121.223 0.055 0.000 2.189 176 L HA -0.386 nan 4.340 nan 0.000 0.214 176 L C 1.392 178.261 176.870 -0.002 0.000 1.097 176 L CA 2.473 57.323 54.840 0.018 0.000 0.764 176 L CB -0.386 41.670 42.059 -0.004 0.000 0.900 176 L HN -0.053 8.207 8.230 0.049 0.000 0.436 177 V N -5.556 114.346 119.914 -0.021 0.000 2.913 177 V HA -0.215 nan 4.120 nan 0.000 0.260 177 V C 1.778 177.877 176.094 0.008 0.000 1.098 177 V CA 2.555 64.833 62.300 -0.037 0.000 1.121 177 V CB -1.351 30.413 31.823 -0.099 0.000 0.714 177 V HN -0.478 7.848 8.190 -0.034 -0.157 0.487 178 c N -0.234 118.404 118.600 0.064 0.000 2.539 178 c HA 0.003 nan 4.570 nan 0.000 0.268 178 c C 1.115 175.214 174.090 0.014 0.000 1.395 178 c CA 1.970 58.335 56.329 0.060 0.000 1.757 178 c CB -1.296 41.296 42.510 0.136 0.000 1.851 178 c HN 0.102 8.237 8.230 0.093 0.151 0.545 179 T N -4.105 110.455 114.554 0.009 0.000 3.248 179 T HA 0.288 nan 4.350 nan 0.000 0.271 179 T C 0.677 175.366 174.700 -0.019 0.000 1.005 179 T CA -0.985 61.114 62.100 -0.003 0.000 0.902 179 T CB -0.876 67.999 68.868 0.011 0.000 1.102 179 T HN -0.347 7.753 8.240 0.016 0.149 0.548 180 G N 0.928 109.706 108.800 -0.037 0.000 2.175 180 G HA2 -0.351 nan 3.960 nan 0.000 0.244 180 G HA3 -0.351 nan 3.960 nan 0.000 0.244 180 G C -0.783 174.095 174.900 -0.037 0.000 0.982 180 G CA 0.010 45.085 45.100 -0.043 0.000 0.641 180 G HN -0.368 7.833 8.290 -0.046 0.062 0.527 181 S N 0.358 116.038 115.700 -0.035 0.000 2.718 181 S HA 0.317 nan 4.470 nan 0.000 0.300 181 S C -0.285 174.286 174.600 -0.049 0.000 1.117 181 S CA -1.200 56.979 58.200 -0.035 0.000 1.002 181 S CB 1.499 64.683 63.200 -0.026 0.000 1.092 181 S HN -0.574 7.672 8.310 -0.031 0.045 0.542 182 L N 0.925 122.120 121.223 -0.048 0.000 2.959 182 L HA 0.239 nan 4.340 nan 0.000 0.259 182 L C -0.198 176.631 176.870 -0.069 0.000 1.185 182 L CA -0.725 54.078 54.840 -0.060 0.000 0.998 182 L CB 0.604 42.638 42.059 -0.041 0.000 1.337 182 L HN 0.217 8.424 8.230 -0.038 0.000 0.555 183 I N 1.033 121.565 120.570 -0.062 0.000 2.474 183 I HA -0.056 nan 4.170 nan 0.000 0.287 183 I C -0.356 175.709 176.117 -0.086 0.000 1.048 183 I CA -0.783 60.485 61.300 -0.053 0.000 1.383 183 I CB 0.025 38.007 38.000 -0.029 0.000 1.412 183 I HN -0.673 7.442 8.210 -0.054 0.062 0.531 184 V N 7.370 127.242 119.914 -0.069 0.000 2.348 184 V HA 0.079 nan 4.120 nan 0.000 0.270 184 V C -1.015 175.086 176.094 0.012 0.000 1.037 184 V CA -0.214 62.045 62.300 -0.068 0.000 0.872 184 V CB -0.251 31.568 31.823 -0.008 0.000 1.002 184 V HN 0.301 8.465 8.190 -0.043 0.000 0.464 185 A N 7.896 130.739 122.820 0.038 0.000 2.309 185 A HA 0.416 nan 4.320 nan 0.000 0.317 185 A C -0.012 177.629 177.584 0.094 0.000 1.134 185 A CA -1.257 50.814 52.037 0.056 0.000 0.866 185 A CB 1.862 20.887 19.000 0.041 0.000 1.329 185 A HN 0.065 8.230 8.150 0.026 0.000 0.477 186 A N -0.935 121.922 122.820 0.062 0.000 1.927 186 A HA -0.179 nan 4.320 nan 0.000 0.220 186 A C -0.489 177.120 177.584 0.042 0.000 1.185 186 A CA 4.034 56.101 52.037 0.050 0.000 0.639 186 A CB -2.383 16.631 19.000 0.023 0.000 0.820 186 A HN 0.698 8.875 8.150 0.045 0.000 0.451 187 P HA -0.188 nan 4.420 nan 0.000 0.223 187 P C 1.196 178.477 177.300 -0.032 0.000 1.144 187 P CA 2.309 65.394 63.100 -0.026 0.000 0.783 187 P CB -0.330 31.375 31.700 0.009 0.000 0.771 188 H N -0.601 118.499 119.070 0.050 0.000 2.524 188 H HA -0.141 nan 4.556 nan 0.000 0.282 188 H C 0.198 175.692 175.328 0.276 0.000 1.016 188 H CA 2.910 59.105 56.048 0.245 0.000 1.270 188 H CB 0.234 30.128 29.762 0.219 0.000 1.394 188 H HN -0.277 8.098 8.280 0.243 0.050 0.568 189 L N -4.204 117.080 121.223 0.101 0.000 2.818 189 L HA 0.210 nan 4.340 nan 0.000 0.243 189 L C -0.361 176.466 176.870 -0.073 0.000 1.185 189 L CA -1.321 53.544 54.840 0.042 0.000 0.988 189 L CB -0.802 41.298 42.059 0.068 0.000 1.292 189 L HN -0.513 7.618 8.230 0.097 0.157 0.519 190 A N -1.504 121.181 122.820 -0.225 0.000 2.793 190 A HA 0.338 nan 4.320 nan 0.000 0.301 190 A C -0.175 177.169 177.584 -0.400 0.000 1.172 190 A CA 0.052 51.926 52.037 -0.273 0.000 0.973 190 A CB 0.099 18.959 19.000 -0.233 0.000 1.164 190 A HN -0.804 6.984 8.150 -0.332 0.163 0.542 191 Y N -2.472 117.746 120.300 -0.136 0.000 2.457 191 Y HA -0.006 nan 4.550 nan 0.000 0.263 191 Y C 1.357 177.090 175.900 -0.279 0.000 1.164 191 Y CA -0.477 57.510 58.100 -0.189 0.000 1.274 191 Y CB -0.256 38.029 38.460 -0.292 0.000 1.097 191 Y HN -0.086 8.103 8.280 -0.153 0.000 0.523 192 G N 1.271 109.988 108.800 -0.137 0.000 2.553 192 G HA2 -0.372 nan 3.960 nan 0.000 0.218 192 G HA3 -0.372 nan 3.960 nan 0.000 0.218 192 G C -1.162 173.667 174.900 -0.118 0.000 1.195 192 G CA 2.618 47.630 45.100 -0.147 0.000 0.779 192 G HN 0.602 8.735 8.290 -0.138 0.075 0.577 193 P HA -0.174 nan 4.420 nan 0.000 0.216 193 P C 1.126 178.394 177.300 -0.054 0.000 1.150 193 P CA 2.720 65.790 63.100 -0.051 0.000 0.837 193 P CB -0.259 31.425 31.700 -0.027 0.000 0.786 194 D N -2.257 118.104 120.400 -0.065 0.000 2.117 194 D HA -0.234 nan 4.640 nan 0.000 0.198 194 D C 1.787 177.997 176.300 -0.151 0.000 0.982 194 D CA 3.155 57.058 54.000 -0.162 0.000 0.828 194 D CB -0.664 39.975 40.800 -0.268 0.000 0.967 194 D HN -0.693 7.631 8.370 -0.041 0.021 0.464 195 A N -1.085 121.644 122.820 -0.152 0.000 2.015 195 A HA -0.191 nan 4.320 nan 0.000 0.219 195 A C 1.063 178.594 177.584 -0.089 0.000 1.163 195 A CA 2.348 54.295 52.037 -0.150 0.000 0.646 195 A CB -0.449 18.320 19.000 -0.385 0.000 0.806 195 A HN -0.184 7.847 8.150 -0.200 0.000 0.448 196 R N -3.486 116.962 120.500 -0.087 0.000 2.200 196 R HA -0.073 nan 4.340 nan 0.000 0.208 196 R C 0.872 177.152 176.300 -0.033 0.000 1.033 196 R CA 1.636 57.699 56.100 -0.061 0.000 1.000 196 R CB 0.538 30.803 30.300 -0.057 0.000 0.906 196 R HN -0.439 7.639 8.270 -0.098 0.133 0.462 197 G N -1.887 106.901 108.800 -0.020 0.000 2.443 197 G HA2 0.438 nan 3.960 nan 0.000 0.188 197 G HA3 0.438 nan 3.960 nan 0.000 0.188 197 G C -1.932 173.001 174.900 0.055 0.000 1.654 197 G CA 0.335 45.442 45.100 0.012 0.000 0.685 197 G HN -0.369 7.757 8.290 -0.036 0.142 0.694 198 P HA -0.148 nan 4.420 nan 0.000 0.218 198 P C 1.099 178.583 177.300 0.307 0.000 1.148 198 P CA 2.373 65.602 63.100 0.214 0.000 0.822 198 P CB -0.236 31.656 31.700 0.321 0.000 0.784 199 A N -1.214 121.691 122.820 0.142 0.000 1.841 199 A HA -0.093 nan 4.320 nan 0.000 0.214 199 A C -0.885 176.836 177.584 0.229 0.000 1.195 199 A CA 4.810 56.977 52.037 0.217 0.000 0.611 199 A CB -2.645 16.425 19.000 0.115 0.000 0.835 199 A HN 0.298 8.410 8.150 -0.029 0.021 0.443 200 P HA -0.206 nan 4.420 nan 0.000 0.219 200 P C 1.566 178.911 177.300 0.076 0.000 1.150 200 P CA 2.555 65.683 63.100 0.048 0.000 0.814 200 P CB -0.560 31.125 31.700 -0.024 0.000 0.787 201 E N -0.525 119.739 120.200 0.106 0.000 2.085 201 E HA -0.360 nan 4.350 nan 0.000 0.194 201 E C 2.007 178.696 176.600 0.148 0.000 0.994 201 E CA 3.219 59.678 56.400 0.099 0.000 0.801 201 E CB -0.202 29.565 29.700 0.112 0.000 0.743 201 E HN -0.136 8.281 8.360 0.110 0.009 0.453 202 F N 0.630 120.633 119.950 0.089 0.000 2.102 202 F HA -0.342 nan 4.527 nan 0.000 0.298 202 F C 1.496 177.345 175.800 0.083 0.000 1.105 202 F CA 3.436 61.489 58.000 0.088 0.000 1.239 202 F CB 0.231 39.303 39.000 0.119 0.000 0.991 202 F HN -0.173 8.363 8.300 0.394 0.000 0.474 203 L N -1.231 120.078 121.223 0.143 0.000 2.042 203 L HA -0.508 nan 4.340 nan 0.000 0.210 203 L C 2.224 179.112 176.870 0.030 0.000 1.076 203 L CA 3.533 58.403 54.840 0.049 0.000 0.749 203 L CB -0.322 41.796 42.059 0.098 0.000 0.893 203 L HN -0.331 8.082 8.230 0.305 0.000 0.432 204 I N -1.786 118.820 120.570 0.061 0.000 2.226 204 I HA -0.618 nan 4.170 nan 0.000 0.245 204 I C 1.734 177.874 176.117 0.039 0.000 1.100 204 I CA 4.533 65.894 61.300 0.101 0.000 1.374 204 I CB -0.346 37.605 38.000 -0.082 0.000 1.057 204 I HN 0.241 8.480 8.210 0.048 0.000 0.413 205 E N 0.408 120.577 120.200 -0.051 0.000 2.077 205 E HA -0.421 nan 4.350 nan 0.000 0.193 205 E C 2.473 178.993 176.600 -0.135 0.000 0.989 205 E CA 3.598 59.947 56.400 -0.086 0.000 0.800 205 E CB -0.202 29.436 29.700 -0.103 0.000 0.746 205 E HN -0.324 8.005 8.360 -0.052 0.000 0.452 206 K N -1.948 118.297 120.400 -0.258 0.000 2.148 206 K HA -0.197 nan 4.320 nan 0.000 0.204 206 K C 2.808 179.348 176.600 -0.101 0.000 1.050 206 K CA 2.091 58.227 56.287 -0.251 0.000 0.942 206 K CB -0.387 31.861 32.500 -0.420 0.000 0.724 206 K HN -0.219 7.824 8.250 -0.345 0.000 0.446 207 V N 0.219 120.116 119.914 -0.028 0.000 2.307 207 V HA -0.369 nan 4.120 nan 0.000 0.245 207 V C 1.972 178.081 176.094 0.025 0.000 1.045 207 V CA 4.332 66.638 62.300 0.008 0.000 1.024 207 V CB -0.606 31.248 31.823 0.051 0.000 0.651 207 V HN -0.063 8.039 8.190 -0.010 0.082 0.449 208 R N -1.287 119.250 120.500 0.062 0.000 2.152 208 R HA -0.328 nan 4.340 nan 0.000 0.232 208 R C 2.415 178.716 176.300 0.002 0.000 1.117 208 R CA 3.372 59.500 56.100 0.047 0.000 0.981 208 R CB -0.395 29.933 30.300 0.046 0.000 0.870 208 R HN 0.225 8.542 8.270 0.078 0.000 0.451 209 A N -0.611 122.195 122.820 -0.024 0.000 1.972 209 A HA -0.164 nan 4.320 nan 0.000 0.219 209 A C 1.253 178.820 177.584 -0.029 0.000 1.169 209 A CA 2.900 54.916 52.037 -0.034 0.000 0.635 209 A CB -0.290 18.676 19.000 -0.058 0.000 0.810 209 A HN -0.010 8.106 8.150 -0.036 0.013 0.446 210 V N -7.011 112.886 119.914 -0.029 0.000 3.263 210 V HA 0.105 nan 4.120 nan 0.000 0.248 210 V C 1.416 177.497 176.094 -0.022 0.000 1.145 210 V CA 1.115 63.399 62.300 -0.027 0.000 1.107 210 V CB 0.191 31.996 31.823 -0.031 0.000 0.797 210 V HN -0.570 7.581 8.190 -0.030 0.021 0.467 211 R N -1.189 119.300 120.500 -0.017 0.000 2.237 211 R HA 0.104 nan 4.340 nan 0.000 0.195 211 R C 0.861 177.159 176.300 -0.003 0.000 0.956 211 R CA 0.339 56.430 56.100 -0.015 0.000 1.029 211 R CB 1.136 31.422 30.300 -0.023 0.000 0.972 211 R HN 0.285 8.547 8.270 -0.013 0.000 0.493 212 G N -0.499 108.303 108.800 0.005 0.000 2.498 212 G HA2 -0.344 nan 3.960 nan 0.000 0.251 212 G HA3 -0.344 nan 3.960 nan 0.000 0.251 212 G C -1.754 173.159 174.900 0.021 0.000 1.170 212 G CA -0.237 44.867 45.100 0.007 0.000 0.944 212 G HN 0.012 8.193 8.290 0.006 0.112 0.567 213 S N 0.000 115.710 115.700 0.017 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.215 58.200 0.026 0.000 1.107 213 S CB 0.000 63.208 63.200 0.013 0.000 0.593 213 S HN 0.000 8.316 8.310 0.009 0.000 0.517