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 1ffd_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScRDVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDWAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA 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 0.000 176.300 176.300 0.001 0.000 0.893 17 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 17 R CB 0.000 30.301 30.300 0.001 0.000 0.687 18 T N -0.475 114.080 114.554 0.002 0.000 3.148 18 T HA 0.077 nan 4.350 nan 0.000 0.253 18 T C -0.984 173.729 174.700 0.021 0.000 1.134 18 T CA 0.213 62.320 62.100 0.012 0.000 1.051 18 T CB 0.249 69.123 68.868 0.010 0.000 0.959 18 T HN 0.129 8.369 8.240 -0.001 0.000 0.525 19 T N 4.298 118.860 114.554 0.013 0.000 2.809 19 T HA 0.199 nan 4.350 nan 0.000 0.284 19 T C -1.794 172.911 174.700 0.009 0.000 0.992 19 T CA -0.134 61.973 62.100 0.012 0.000 0.957 19 T CB 1.454 70.322 68.868 -0.000 0.000 0.942 19 T HN -0.371 7.824 8.240 0.007 0.049 0.439 20 R N 4.018 124.527 120.500 0.015 0.000 2.514 20 R HA 0.291 nan 4.340 nan 0.000 0.296 20 R C -1.804 174.489 176.300 -0.012 0.000 1.012 20 R CA -1.711 54.394 56.100 0.008 0.000 0.897 20 R CB 3.178 33.502 30.300 0.040 0.000 1.184 20 R HN 0.214 8.498 8.270 0.024 0.000 0.440 21 D N 5.704 126.073 120.400 -0.051 0.000 2.957 21 D HA 0.250 nan 4.640 nan 0.000 0.352 21 D C -0.150 176.050 176.300 -0.166 0.000 1.352 21 D CA -0.143 53.807 54.000 -0.085 0.000 0.831 21 D CB 1.186 41.939 40.800 -0.079 0.000 1.147 21 D HN 0.530 8.867 8.370 -0.054 0.000 0.467 22 D N 1.736 122.028 120.400 -0.181 0.000 2.149 22 D HA -0.256 nan 4.640 nan 0.000 0.198 22 D C 1.819 177.682 176.300 -0.728 0.000 0.990 22 D CA 3.708 57.459 54.000 -0.416 0.000 0.839 22 D CB -0.226 40.410 40.800 -0.273 0.000 0.948 22 D HN 0.102 8.418 8.370 -0.089 0.000 0.460 23 L N -1.173 119.846 121.223 -0.340 0.000 2.027 23 L HA -0.241 nan 4.340 nan 0.000 0.206 23 L C 1.126 177.833 176.870 -0.272 0.000 1.074 23 L CA 3.415 58.117 54.840 -0.231 0.000 0.745 23 L CB -0.234 41.856 42.059 0.051 0.000 0.898 23 L HN -0.334 7.802 8.230 -0.156 0.000 0.433 24 I N -2.340 118.113 120.570 -0.195 0.000 2.315 24 I HA -0.496 nan 4.170 nan 0.000 0.248 24 I C 1.879 177.883 176.117 -0.189 0.000 1.117 24 I CA 3.359 64.572 61.300 -0.145 0.000 1.404 24 I CB -0.339 37.601 38.000 -0.100 0.000 1.071 24 I HN -0.427 7.683 8.210 -0.167 0.000 0.419 25 N N -1.350 117.191 118.700 -0.264 0.000 2.416 25 N HA -0.063 nan 4.740 nan 0.000 0.177 25 N C 0.769 176.081 175.510 -0.329 0.000 1.036 25 N CA 0.817 53.717 53.050 -0.249 0.000 0.901 25 N CB 0.119 38.470 38.487 -0.226 0.000 0.976 25 N HN -0.195 8.010 8.380 -0.293 0.000 0.444 26 G N -0.398 108.028 108.800 -0.623 0.000 2.491 26 G HA2 -0.068 nan 3.960 nan 0.000 0.242 26 G HA3 -0.068 nan 3.960 nan 0.000 0.242 26 G C -2.072 172.728 174.900 -0.166 0.000 1.266 26 G CA -0.401 44.255 45.100 -0.741 0.000 0.844 26 G HN -0.524 7.175 8.290 -0.752 0.140 0.571 27 N N 1.019 119.780 118.700 0.101 0.000 2.458 27 N HA 0.063 nan 4.740 nan 0.000 0.270 27 N C 1.336 177.024 175.510 0.296 0.000 1.102 27 N CA 0.518 53.668 53.050 0.166 0.000 0.967 27 N CB 1.175 39.740 38.487 0.130 0.000 1.078 27 N HN 0.123 8.587 8.380 0.139 0.000 0.471 28 S N 6.393 122.217 115.700 0.207 0.000 2.442 28 S HA -0.216 nan 4.470 nan 0.000 0.236 28 S C 1.055 175.724 174.600 0.116 0.000 1.007 28 S CA 2.705 61.016 58.200 0.184 0.000 0.965 28 S CB 0.052 63.324 63.200 0.121 0.000 0.773 28 S HN 0.704 9.099 8.310 0.141 0.000 0.504 29 A N 1.491 124.371 122.820 0.101 0.000 2.167 29 A HA 0.019 nan 4.320 nan 0.000 0.214 29 A C -0.036 177.586 177.584 0.062 0.000 1.151 29 A CA 1.028 53.104 52.037 0.065 0.000 0.735 29 A CB -0.162 18.870 19.000 0.054 0.000 0.802 29 A HN 0.082 8.265 8.150 0.107 0.031 0.467 30 S N -2.895 112.867 115.700 0.103 0.000 2.399 30 S HA 0.206 nan 4.470 nan 0.000 0.198 30 S C -0.519 174.112 174.600 0.052 0.000 1.294 30 S CA -1.310 56.939 58.200 0.082 0.000 1.237 30 S CB 0.435 63.706 63.200 0.117 0.000 1.286 30 S HN -0.447 7.799 8.310 0.164 0.163 0.404 31 c N 1.329 119.873 118.600 -0.093 0.000 2.657 31 c HA -0.036 nan 4.570 nan 0.000 0.420 31 c C 0.958 174.649 174.090 -0.664 0.000 1.323 31 c CA 1.611 57.657 56.329 -0.473 0.000 1.894 31 c CB 0.144 42.472 42.510 -0.304 0.000 2.681 31 c HN 0.132 8.334 8.230 -0.046 0.000 0.613 32 R N 3.319 123.034 120.500 -1.308 0.000 2.637 32 R HA 0.062 nan 4.340 nan 0.000 0.269 32 R C -0.399 175.578 176.300 -0.539 0.000 1.089 32 R CA -0.376 55.193 56.100 -0.885 0.000 1.177 32 R CB 0.364 29.954 30.300 -1.184 0.000 1.091 32 R HN 0.326 7.154 8.270 -2.404 0.000 0.540 33 D N -0.605 119.579 120.400 -0.359 0.000 2.234 33 D HA 0.004 nan 4.640 nan 0.000 0.205 33 D C -0.376 175.743 176.300 -0.303 0.000 0.962 33 D CA 2.101 55.931 54.000 -0.283 0.000 0.855 33 D CB 1.250 41.908 40.800 -0.238 0.000 0.951 33 D HN -0.242 7.938 8.370 -0.317 0.000 0.500 34 V N -1.976 117.734 119.914 -0.341 0.000 2.656 34 V HA 0.649 nan 4.120 nan 0.000 0.307 34 V C -1.796 174.230 176.094 -0.113 0.000 1.051 34 V CA -0.976 61.153 62.300 -0.284 0.000 0.893 34 V CB 2.925 34.426 31.823 -0.538 0.000 0.999 34 V HN -0.442 7.515 8.190 -0.350 0.023 0.426 35 I N 3.961 124.543 120.570 0.020 0.000 2.447 35 I HA 0.658 nan 4.170 nan 0.000 0.287 35 I C -2.177 174.103 176.117 0.271 0.000 1.023 35 I CA -1.245 60.157 61.300 0.171 0.000 1.083 35 I CB 2.804 40.905 38.000 0.169 0.000 1.245 35 I HN 0.383 8.600 8.210 0.011 0.000 0.434 36 F N 8.958 128.989 119.950 0.136 0.000 2.411 36 F HA 0.660 nan 4.527 nan 0.000 0.352 36 F C -2.578 173.300 175.800 0.130 0.000 1.123 36 F CA -2.558 55.530 58.000 0.146 0.000 1.044 36 F CB 2.584 41.678 39.000 0.158 0.000 1.135 36 F HN 0.810 9.360 8.300 0.416 0.000 0.461 37 I N 8.090 128.449 120.570 -0.351 0.000 2.389 37 I HA 0.483 nan 4.170 nan 0.000 0.288 37 I C -2.663 173.095 176.117 -0.597 0.000 0.999 37 I CA -1.109 59.929 61.300 -0.437 0.000 1.129 37 I CB 2.117 39.822 38.000 -0.492 0.000 1.288 37 I HN 0.470 8.576 8.210 -0.174 0.000 0.444 38 Y N 9.027 128.952 120.300 -0.625 0.000 2.442 38 Y HA 0.475 nan 4.550 nan 0.000 0.344 38 Y C -2.962 172.840 175.900 -0.163 0.000 0.976 38 Y CA -2.068 55.759 58.100 -0.455 0.000 1.040 38 Y CB 4.461 42.620 38.460 -0.502 0.000 1.228 38 Y HN 0.543 8.662 8.280 -0.268 0.000 0.451 39 A N 6.181 128.538 122.820 -0.771 0.000 2.287 39 A HA 0.586 nan 4.320 nan 0.000 0.317 39 A C -2.145 175.124 177.584 -0.525 0.000 1.220 39 A CA -1.964 49.798 52.037 -0.458 0.000 0.835 39 A CB 2.121 20.887 19.000 -0.390 0.000 1.180 39 A HN 0.728 8.307 8.150 -0.952 0.000 0.500 40 R N 2.469 122.968 120.500 -0.002 0.000 2.738 40 R HA 0.433 nan 4.340 nan 0.000 0.275 40 R C 0.205 176.624 176.300 0.198 0.000 1.121 40 R CA -0.774 55.434 56.100 0.180 0.000 1.207 40 R CB 0.871 31.311 30.300 0.232 0.000 1.141 40 R HN 0.319 8.706 8.270 0.194 0.000 0.571 41 G N -2.748 106.178 108.800 0.211 0.000 2.588 41 G HA2 0.122 nan 3.960 nan 0.000 0.281 41 G HA3 0.122 nan 3.960 nan 0.000 0.281 41 G C -1.130 173.748 174.900 -0.036 0.000 1.236 41 G CA -1.850 43.239 45.100 -0.018 0.000 0.969 41 G HN 0.316 9.179 8.290 0.372 -0.350 0.504 42 S N -2.269 113.352 115.700 -0.131 0.000 2.546 42 S HA -0.286 nan 4.470 nan 0.000 0.290 42 S C 0.666 175.177 174.600 -0.148 0.000 1.290 42 S CA 1.685 59.772 58.200 -0.188 0.000 1.069 42 S CB 0.232 63.213 63.200 -0.365 0.000 0.846 42 S HN 0.072 8.266 8.310 -0.194 0.000 0.495 43 T N 2.841 117.300 114.554 -0.157 0.000 6.885 43 T HA -0.322 nan 4.350 nan 0.000 0.286 43 T C 0.278 174.935 174.700 -0.072 0.000 2.119 43 T CA 1.654 63.684 62.100 -0.117 0.000 3.358 43 T CB -1.386 67.419 68.868 -0.104 0.000 1.764 43 T HN 0.674 8.692 8.240 -0.190 0.107 1.202 44 E N 0.833 121.001 120.200 -0.052 0.000 2.374 44 E HA 0.069 nan 4.350 nan 0.000 0.260 44 E C -0.194 176.391 176.600 -0.025 0.000 1.101 44 E CA 0.014 56.413 56.400 -0.002 0.000 0.907 44 E CB 1.537 31.279 29.700 0.071 0.000 1.014 44 E HN -0.702 7.549 8.360 -0.069 0.068 0.427 45 T N -2.525 112.026 114.554 -0.004 0.000 2.874 45 T HA 0.164 nan 4.350 nan 0.000 0.281 45 T C 0.396 175.096 174.700 -0.001 0.000 0.994 45 T CA -1.033 61.059 62.100 -0.014 0.000 1.015 45 T CB 1.473 70.335 68.868 -0.010 0.000 1.028 45 T HN 0.142 8.389 8.240 0.011 0.000 0.523 46 G N 2.100 110.894 108.800 -0.010 0.000 2.582 46 G HA2 -0.431 nan 3.960 nan 0.000 0.288 46 G HA3 -0.431 nan 3.960 nan 0.000 0.288 46 G C -0.352 174.554 174.900 0.011 0.000 1.247 46 G CA 1.631 46.732 45.100 0.001 0.000 0.972 46 G HN 0.118 8.396 8.290 -0.021 0.000 0.557 47 N N -0.154 118.570 118.700 0.041 0.000 2.159 47 N HA 0.194 nan 4.740 nan 0.000 0.217 47 N C 0.562 176.166 175.510 0.157 0.000 1.223 47 N CA 0.040 53.135 53.050 0.075 0.000 0.896 47 N CB 1.666 40.186 38.487 0.055 0.000 1.064 47 N HN -0.008 8.395 8.380 0.038 0.000 0.518 48 L N -2.426 118.889 121.223 0.154 0.000 2.749 48 L HA 0.245 nan 4.340 nan 0.000 0.242 48 L C 0.021 177.029 176.870 0.230 0.000 1.103 48 L CA -0.006 54.968 54.840 0.223 0.000 0.906 48 L CB 1.204 43.315 42.059 0.086 0.000 1.228 48 L HN -0.112 8.177 8.230 0.098 0.000 0.517 49 G N -1.309 107.578 108.800 0.145 0.000 2.564 49 G HA2 -0.483 nan 3.960 nan 0.000 0.273 49 G HA3 -0.483 nan 3.960 nan 0.000 0.273 49 G C -0.052 174.883 174.900 0.058 0.000 1.242 49 G CA 0.915 46.088 45.100 0.123 0.000 0.951 49 G HN -0.311 8.042 8.290 0.105 0.000 0.564 50 T N -2.502 112.076 114.554 0.040 0.000 2.978 50 T HA -0.025 nan 4.350 nan 0.000 0.262 50 T C 1.220 175.839 174.700 -0.134 0.000 1.063 50 T CA 2.169 64.241 62.100 -0.047 0.000 1.140 50 T CB 0.487 69.319 68.868 -0.059 0.000 0.886 50 T HN -0.069 8.652 8.240 0.096 -0.423 0.470 51 L N -0.267 120.842 121.223 -0.189 0.000 2.298 51 L HA 0.243 nan 4.340 nan 0.000 0.209 51 L C 1.806 178.469 176.870 -0.345 0.000 1.084 51 L CA 1.073 55.710 54.840 -0.340 0.000 0.816 51 L CB -0.148 41.549 42.059 -0.603 0.000 0.967 51 L HN -0.417 7.755 8.230 -0.095 0.000 0.460 52 G N -0.237 108.321 108.800 -0.403 0.000 2.513 52 G HA2 -0.241 nan 3.960 nan 0.000 0.219 52 G HA3 -0.241 nan 3.960 nan 0.000 0.219 52 G C -1.869 172.896 174.900 -0.225 0.000 1.160 52 G CA 3.334 48.092 45.100 -0.570 0.000 0.767 52 G HN -0.260 7.903 8.290 -0.212 0.000 0.571 53 P HA -0.189 nan 4.420 nan 0.000 0.216 53 P C 1.877 179.130 177.300 -0.079 0.000 1.150 53 P CA 3.301 66.359 63.100 -0.071 0.000 0.837 53 P CB -0.245 31.423 31.700 -0.053 0.000 0.786 54 S N -0.954 114.679 115.700 -0.112 0.000 2.368 54 S HA -0.295 nan 4.470 nan 0.000 0.224 54 S C 2.201 176.742 174.600 -0.099 0.000 1.029 54 S CA 3.538 61.676 58.200 -0.104 0.000 0.988 54 S CB -0.307 62.816 63.200 -0.128 0.000 0.838 54 S HN -0.646 7.581 8.310 -0.139 0.000 0.462 55 I N 1.357 121.855 120.570 -0.121 0.000 2.179 55 I HA -0.510 nan 4.170 nan 0.000 0.242 55 I C 1.414 177.450 176.117 -0.135 0.000 1.088 55 I CA 3.730 64.955 61.300 -0.124 0.000 1.357 55 I CB -0.259 37.668 38.000 -0.120 0.000 1.051 55 I HN -0.750 7.366 8.210 -0.156 0.000 0.409 56 A N -1.090 121.686 122.820 -0.073 0.000 1.883 56 A HA -0.460 nan 4.320 nan 0.000 0.217 56 A C 1.909 179.484 177.584 -0.016 0.000 1.186 56 A CA 3.349 55.380 52.037 -0.009 0.000 0.624 56 A CB -1.166 17.870 19.000 0.060 0.000 0.822 56 A HN 0.222 8.335 8.150 -0.062 0.000 0.444 57 S N -2.056 113.626 115.700 -0.029 0.000 2.370 57 S HA -0.418 nan 4.470 nan 0.000 0.226 57 S C 2.354 176.928 174.600 -0.043 0.000 1.033 57 S CA 3.404 61.588 58.200 -0.027 0.000 1.011 57 S CB -0.247 62.932 63.200 -0.034 0.000 0.852 57 S HN -0.073 8.214 8.310 -0.038 0.000 0.457 58 N N 1.289 119.949 118.700 -0.066 0.000 2.270 58 N HA -0.198 nan 4.740 nan 0.000 0.181 58 N C 2.500 177.939 175.510 -0.117 0.000 1.016 58 N CA 2.909 55.907 53.050 -0.087 0.000 0.870 58 N CB 0.015 38.452 38.487 -0.085 0.000 0.979 58 N HN -0.694 7.636 8.380 -0.071 0.008 0.431 59 L N 0.120 121.285 121.223 -0.096 0.000 2.093 59 L HA -0.361 nan 4.340 nan 0.000 0.208 59 L C 1.627 178.494 176.870 -0.004 0.000 1.085 59 L CA 3.586 58.391 54.840 -0.058 0.000 0.755 59 L CB -0.330 41.734 42.059 0.008 0.000 0.904 59 L HN -0.044 8.044 8.230 -0.092 0.087 0.435 60 E N -0.444 119.768 120.200 0.020 0.000 2.110 60 E HA -0.397 nan 4.350 nan 0.000 0.193 60 E C 2.974 179.568 176.600 -0.009 0.000 0.988 60 E CA 3.294 59.723 56.400 0.048 0.000 0.804 60 E CB -0.364 29.365 29.700 0.049 0.000 0.745 60 E HN 0.085 8.450 8.360 0.007 0.000 0.458 61 S N 0.010 115.674 115.700 -0.059 0.000 2.382 61 S HA -0.286 nan 4.470 nan 0.000 0.228 61 S C 1.444 175.959 174.600 -0.142 0.000 1.027 61 S CA 2.692 60.844 58.200 -0.080 0.000 0.991 61 S CB -0.033 63.117 63.200 -0.083 0.000 0.823 61 S HN -0.392 7.883 8.310 -0.059 0.000 0.469 62 A N 0.444 123.100 122.820 -0.272 0.000 1.898 62 A HA -0.095 nan 4.320 nan 0.000 0.214 62 A C 1.408 178.685 177.584 -0.512 0.000 1.183 62 A CA 2.684 54.423 52.037 -0.497 0.000 0.622 62 A CB 0.284 18.781 19.000 -0.838 0.000 0.824 62 A HN -0.568 7.324 8.150 -0.266 0.098 0.444 63 F N -5.254 114.684 119.950 -0.019 0.000 2.678 63 F HA 0.060 nan 4.527 nan 0.000 0.305 63 F C -0.149 175.646 175.800 -0.009 0.000 1.090 63 F CA -1.121 56.868 58.000 -0.017 0.000 1.272 63 F CB 1.067 40.054 39.000 -0.021 0.000 1.060 63 F HN -0.169 7.984 8.300 -0.246 0.000 0.576 64 G N -0.372 108.495 108.800 0.112 0.000 2.716 64 G HA2 -0.323 nan 3.960 nan 0.000 0.686 64 G HA3 -0.323 nan 3.960 nan 0.000 0.686 64 G C -0.368 174.598 174.900 0.109 0.000 1.337 64 G CA -0.713 44.438 45.100 0.085 0.000 0.829 64 G HN -0.575 7.660 8.290 0.044 0.082 0.599 65 K N 0.750 121.203 120.400 0.088 0.000 2.074 65 K HA -0.291 nan 4.320 nan 0.000 0.209 65 K C 0.398 177.082 176.600 0.141 0.000 1.048 65 K CA 2.723 59.074 56.287 0.107 0.000 0.926 65 K CB -0.168 32.381 32.500 0.082 0.000 0.713 65 K HN 0.405 8.694 8.250 0.066 0.000 0.444 66 D N -4.277 116.192 120.400 0.116 0.000 2.339 66 D HA 0.056 nan 4.640 nan 0.000 0.217 66 D C 0.536 176.866 176.300 0.050 0.000 1.050 66 D CA 0.763 54.837 54.000 0.122 0.000 0.856 66 D CB -0.236 40.622 40.800 0.097 0.000 0.922 66 D HN 0.049 8.474 8.370 0.092 0.000 0.518 67 G N -1.274 107.562 108.800 0.059 0.000 2.683 67 G HA2 -0.011 nan 3.960 nan 0.000 0.213 67 G HA3 -0.011 nan 3.960 nan 0.000 0.213 67 G C -2.088 172.780 174.900 -0.054 0.000 1.142 67 G CA 0.434 45.536 45.100 0.004 0.000 0.793 67 G HN -0.416 7.754 8.290 0.102 0.182 0.534 68 V N -1.807 118.140 119.914 0.055 0.000 2.760 68 V HA 0.627 nan 4.120 nan 0.000 0.309 68 V C -1.966 174.292 176.094 0.274 0.000 1.077 68 V CA -1.965 60.383 62.300 0.081 0.000 0.910 68 V CB 2.355 34.300 31.823 0.204 0.000 1.008 68 V HN -0.852 7.382 8.190 0.129 0.033 0.424 69 W N 7.489 128.835 121.300 0.077 0.000 2.429 69 W HA 0.408 nan 4.660 nan 0.000 0.314 69 W C -1.157 175.441 176.519 0.131 0.000 1.062 69 W CA -3.942 53.451 57.345 0.081 0.000 1.211 69 W CB 1.879 31.371 29.460 0.053 0.000 1.305 69 W HN 0.726 9.027 8.180 0.201 0.000 0.476 70 I N 3.952 124.721 120.570 0.331 0.000 2.336 70 I HA 0.501 nan 4.170 nan 0.000 0.292 70 I C -1.799 174.411 176.117 0.154 0.000 0.991 70 I CA -2.165 59.309 61.300 0.289 0.000 1.227 70 I CB 0.124 38.272 38.000 0.248 0.000 1.366 70 I HN 0.433 9.166 8.210 0.280 -0.355 0.466 71 Q N 7.901 127.761 119.800 0.100 0.000 2.275 71 Q HA 0.537 nan 4.340 nan 0.000 0.266 71 Q C -1.556 174.425 176.000 -0.031 0.000 1.002 71 Q CA -1.909 53.900 55.803 0.009 0.000 0.761 71 Q CB 3.588 32.316 28.738 -0.016 0.000 1.255 71 Q HN 0.806 9.137 8.270 0.101 0.000 0.446 72 G N 3.548 112.354 108.800 0.009 0.000 2.476 72 G HA2 0.514 nan 3.960 nan 0.000 0.286 72 G HA3 0.514 nan 3.960 nan 0.000 0.286 72 G C -1.722 173.178 174.900 0.001 0.000 1.177 72 G CA -1.402 43.725 45.100 0.045 0.000 0.870 72 G HN 0.286 8.584 8.290 0.013 0.000 0.528 73 V N 2.220 122.144 119.914 0.017 0.000 2.339 73 V HA 0.133 nan 4.120 nan 0.000 0.261 73 V C -0.546 175.625 176.094 0.128 0.000 1.058 73 V CA 0.205 62.515 62.300 0.017 0.000 0.897 73 V CB -1.564 30.228 31.823 -0.052 0.000 1.052 73 V HN -0.078 8.138 8.190 0.044 0.000 0.480 74 G N 4.356 113.195 108.800 0.066 0.000 3.392 74 G HA2 0.282 nan 3.960 nan 0.000 0.188 74 G HA3 0.282 nan 3.960 nan 0.000 0.188 74 G C -0.527 174.408 174.900 0.058 0.000 1.485 74 G CA -0.506 44.628 45.100 0.056 0.000 0.943 74 G HN -0.479 7.825 8.290 0.022 0.000 0.627 75 G N 1.378 110.191 108.800 0.022 0.000 2.660 75 G HA2 -0.428 nan 3.960 nan 0.000 0.321 75 G HA3 -0.428 nan 3.960 nan 0.000 0.321 75 G C 0.842 175.760 174.900 0.030 0.000 1.246 75 G CA 1.073 46.184 45.100 0.019 0.000 1.000 75 G HN -0.193 8.102 8.290 0.008 0.000 0.550 76 A N 3.628 126.476 122.820 0.047 0.000 2.168 76 A HA -0.062 nan 4.320 nan 0.000 0.215 76 A C 0.198 177.848 177.584 0.111 0.000 1.152 76 A CA 1.016 53.087 52.037 0.057 0.000 0.716 76 A CB 0.279 19.308 19.000 0.049 0.000 0.794 76 A HN -0.307 8.185 8.150 0.042 -0.316 0.465 77 Y N 0.561 120.847 120.300 -0.024 0.000 2.640 77 Y HA -0.074 nan 4.550 nan 0.000 0.355 77 Y C -0.767 175.118 175.900 -0.025 0.000 1.088 77 Y CA -2.260 55.825 58.100 -0.026 0.000 1.443 77 Y CB -0.424 38.014 38.460 -0.036 0.000 1.224 77 Y HN -0.282 8.061 8.280 0.186 0.048 0.516 78 R N 7.867 128.233 120.500 -0.225 0.000 2.317 78 R HA -0.061 nan 4.340 nan 0.000 0.208 78 R C -0.691 175.335 176.300 -0.457 0.000 0.914 78 R CA -2.096 53.831 56.100 -0.288 0.000 1.060 78 R CB -0.810 29.413 30.300 -0.129 0.000 1.015 78 R HN -0.341 7.915 8.270 -0.024 0.000 0.498 79 A N -1.387 120.933 122.820 -0.833 0.000 2.745 79 A HA -0.258 nan 4.320 nan 0.000 0.296 79 A C -0.471 176.958 177.584 -0.259 0.000 1.500 79 A CA 0.573 52.227 52.037 -0.638 0.000 0.766 79 A CB -1.630 16.988 19.000 -0.636 0.000 1.030 79 A HN 0.054 7.448 8.150 -1.148 0.067 0.489 80 T N 1.333 115.793 114.554 -0.156 0.000 2.769 80 T HA 0.023 nan 4.350 nan 0.000 0.293 80 T C 1.171 175.795 174.700 -0.127 0.000 0.931 80 T CA 0.582 62.614 62.100 -0.113 0.000 1.139 80 T CB 0.205 69.038 68.868 -0.058 0.000 0.881 80 T HN 0.011 8.182 8.240 -0.114 0.000 0.532 81 L N 8.565 129.661 121.223 -0.212 0.000 2.010 81 L HA -0.320 nan 4.340 nan 0.000 0.219 81 L C 1.532 178.208 176.870 -0.322 0.000 1.077 81 L CA 3.577 58.179 54.840 -0.396 0.000 0.773 81 L CB -0.511 41.311 42.059 -0.395 0.000 0.892 81 L HN 0.572 8.687 8.230 -0.192 0.000 0.436 82 G N -5.124 103.614 108.800 -0.103 0.000 2.485 82 G HA2 -0.363 nan 3.960 nan 0.000 0.221 82 G HA3 -0.363 nan 3.960 nan 0.000 0.221 82 G C 1.468 176.462 174.900 0.156 0.000 1.115 82 G CA 2.109 47.243 45.100 0.056 0.000 0.751 82 G HN 0.313 8.541 8.290 -0.102 0.000 0.567 83 D N 2.267 122.733 120.400 0.110 0.000 2.350 83 D HA -0.098 nan 4.640 nan 0.000 0.216 83 D C 2.186 178.637 176.300 0.251 0.000 0.968 83 D CA 1.836 55.926 54.000 0.149 0.000 0.894 83 D CB -0.487 40.385 40.800 0.120 0.000 0.909 83 D HN -0.233 8.024 8.370 0.041 0.138 0.520 84 W N -2.021 119.292 121.300 0.021 0.000 2.825 84 W HA -0.025 nan 4.660 nan 0.000 0.243 84 W C -0.936 175.581 176.519 -0.004 0.000 1.293 84 W CA -0.960 56.392 57.345 0.011 0.000 1.403 84 W CB -2.073 27.390 29.460 0.006 0.000 1.134 84 W HN -0.175 8.075 8.180 0.376 0.155 0.666 85 A N -1.949 121.024 122.820 0.255 0.000 2.238 85 A HA 0.056 nan 4.320 nan 0.000 0.210 85 A C 0.329 177.934 177.584 0.036 0.000 1.179 85 A CA -0.240 51.829 52.037 0.054 0.000 0.827 85 A CB 0.331 19.392 19.000 0.102 0.000 0.856 85 A HN -0.688 7.630 8.150 0.385 0.062 0.488 86 L N -0.601 120.664 121.223 0.069 0.000 2.473 86 L HA 0.086 nan 4.340 nan 0.000 0.268 86 L C -0.528 176.351 176.870 0.016 0.000 1.215 86 L CA -1.612 53.254 54.840 0.043 0.000 0.823 86 L CB -0.840 41.254 42.059 0.058 0.000 1.099 86 L HN -0.608 7.523 8.230 0.117 0.170 0.483 87 P HA -0.302 nan 4.420 nan 0.000 0.219 87 P C 1.003 178.298 177.300 -0.009 0.000 1.158 87 P CA 2.903 65.999 63.100 -0.006 0.000 0.895 87 P CB 0.010 31.709 31.700 -0.002 0.000 0.792 88 R N -6.312 114.191 120.500 0.005 0.000 2.317 88 R HA -0.002 nan 4.340 nan 0.000 0.208 88 R C 0.394 176.703 176.300 0.016 0.000 0.914 88 R CA -0.275 55.828 56.100 0.006 0.000 1.060 88 R CB -0.238 30.068 30.300 0.010 0.000 1.015 88 R HN 0.132 8.409 8.270 0.012 0.000 0.498 89 G N -2.330 106.484 108.800 0.023 0.000 2.176 89 G HA2 -0.261 nan 3.960 nan 0.000 0.253 89 G HA3 -0.261 nan 3.960 nan 0.000 0.253 89 G C -2.157 172.812 174.900 0.114 0.000 0.979 89 G CA 0.166 45.298 45.100 0.053 0.000 0.641 89 G HN 0.090 8.205 8.290 0.018 0.186 0.530 90 T N -3.096 111.510 114.554 0.087 0.000 2.677 90 T HA 0.196 nan 4.350 nan 0.000 0.305 90 T C -2.068 172.676 174.700 0.073 0.000 1.569 90 T CA -1.056 61.104 62.100 0.099 0.000 0.984 90 T CB 2.098 70.992 68.868 0.043 0.000 1.629 90 T HN -0.881 7.338 8.240 0.061 0.058 0.494 91 S N -0.164 115.585 115.700 0.082 0.000 2.652 91 S HA 0.357 nan 4.470 nan 0.000 0.270 91 S C 1.608 176.231 174.600 0.038 0.000 1.243 91 S CA -0.928 57.310 58.200 0.063 0.000 0.999 91 S CB 1.207 64.453 63.200 0.077 0.000 0.973 91 S HN 0.414 8.792 8.310 0.113 0.000 0.544 92 S N 2.735 118.454 115.700 0.031 0.000 2.402 92 S HA -0.257 nan 4.470 nan 0.000 0.229 92 S C 1.846 176.459 174.600 0.021 0.000 1.021 92 S CA 2.611 60.824 58.200 0.021 0.000 0.974 92 S CB -0.439 62.772 63.200 0.019 0.000 0.800 92 S HN 0.592 8.922 8.310 0.034 0.000 0.484 93 A N 1.358 124.197 122.820 0.032 0.000 1.902 93 A HA -0.151 nan 4.320 nan 0.000 0.217 93 A C 1.634 179.242 177.584 0.039 0.000 1.181 93 A CA 2.626 54.684 52.037 0.035 0.000 0.623 93 A CB -0.947 18.078 19.000 0.042 0.000 0.818 93 A HN 0.094 8.258 8.150 0.037 0.008 0.443 94 A N -1.306 121.545 122.820 0.050 0.000 1.898 94 A HA -0.287 nan 4.320 nan 0.000 0.216 94 A C 1.937 179.485 177.584 -0.060 0.000 1.181 94 A CA 2.877 54.926 52.037 0.021 0.000 0.620 94 A CB -0.711 18.303 19.000 0.024 0.000 0.819 94 A HN -0.463 7.725 8.150 0.064 0.000 0.442 95 I N -1.340 119.205 120.570 -0.042 0.000 2.226 95 I HA -0.594 nan 4.170 nan 0.000 0.245 95 I C 1.679 177.791 176.117 -0.008 0.000 1.100 95 I CA 4.119 65.398 61.300 -0.035 0.000 1.374 95 I CB -0.331 37.660 38.000 -0.014 0.000 1.057 95 I HN -0.535 7.663 8.210 -0.020 0.000 0.413 96 R N -0.557 119.945 120.500 0.003 0.000 2.096 96 R HA -0.441 nan 4.340 nan 0.000 0.235 96 R C 1.972 178.277 176.300 0.008 0.000 1.127 96 R CA 3.983 60.091 56.100 0.012 0.000 0.968 96 R CB -0.299 30.009 30.300 0.015 0.000 0.861 96 R HN -0.164 8.108 8.270 0.004 0.000 0.440 97 E N -0.129 120.071 120.200 -0.001 0.000 2.031 97 E HA -0.293 nan 4.350 nan 0.000 0.193 97 E C 2.246 178.821 176.600 -0.042 0.000 0.994 97 E CA 2.779 59.173 56.400 -0.009 0.000 0.800 97 E CB -0.489 29.217 29.700 0.010 0.000 0.752 97 E HN -0.436 7.829 8.360 0.001 0.095 0.447 98 M N 0.120 119.679 119.600 -0.069 0.000 2.175 98 M HA -0.321 nan 4.480 nan 0.000 0.264 98 M C 2.068 178.360 176.300 -0.014 0.000 1.063 98 M CA 3.806 59.034 55.300 -0.120 0.000 1.119 98 M CB 0.044 32.562 32.600 -0.136 0.000 1.377 98 M HN -0.400 7.848 8.290 -0.070 0.000 0.415 99 L N -2.192 119.081 121.223 0.083 0.000 2.046 99 L HA -0.417 nan 4.340 nan 0.000 0.208 99 L C 2.045 178.989 176.870 0.123 0.000 1.077 99 L CA 2.895 57.837 54.840 0.169 0.000 0.747 99 L CB -0.522 41.593 42.059 0.094 0.000 0.896 99 L HN 0.484 8.740 8.230 0.043 0.000 0.432 100 G N -1.737 107.092 108.800 0.048 0.000 2.422 100 G HA2 -0.346 nan 3.960 nan 0.000 0.218 100 G HA3 -0.346 nan 3.960 nan 0.000 0.218 100 G C 1.149 176.055 174.900 0.011 0.000 1.146 100 G CA 2.080 47.198 45.100 0.030 0.000 0.769 100 G HN -0.027 8.279 8.290 0.030 0.002 0.547 101 L N 1.072 122.262 121.223 -0.055 0.000 2.109 101 L HA -0.323 nan 4.340 nan 0.000 0.207 101 L C 2.062 178.875 176.870 -0.095 0.000 1.086 101 L CA 2.601 57.368 54.840 -0.122 0.000 0.760 101 L CB -0.195 41.715 42.059 -0.249 0.000 0.910 101 L HN -0.567 7.501 8.230 -0.076 0.117 0.437 102 F N -0.833 119.117 119.950 -0.001 0.000 2.146 102 F HA -0.440 nan 4.527 nan 0.000 0.298 102 F C 2.345 178.155 175.800 0.016 0.000 1.096 102 F CA 4.176 62.180 58.000 0.006 0.000 1.275 102 F CB -0.747 38.247 39.000 -0.010 0.000 1.008 102 F HN -0.286 7.982 8.300 -0.052 0.000 0.480 103 Q N -1.621 118.296 119.800 0.195 0.000 2.119 103 Q HA -0.396 nan 4.340 nan 0.000 0.201 103 Q C 2.646 178.700 176.000 0.091 0.000 0.972 103 Q CA 3.441 59.316 55.803 0.119 0.000 0.847 103 Q CB -0.300 28.489 28.738 0.086 0.000 0.903 103 Q HN 0.153 8.540 8.270 0.194 0.000 0.433 104 Q N -0.376 119.468 119.800 0.074 0.000 2.119 104 Q HA -0.317 nan 4.340 nan 0.000 0.201 104 Q C 2.341 178.396 176.000 0.092 0.000 0.972 104 Q CA 2.941 58.783 55.803 0.064 0.000 0.847 104 Q CB -0.177 28.583 28.738 0.038 0.000 0.903 104 Q HN -0.028 8.199 8.270 0.064 0.081 0.433 105 A N -0.313 122.572 122.820 0.109 0.000 1.877 105 A HA -0.343 nan 4.320 nan 0.000 0.216 105 A C 2.016 179.670 177.584 0.117 0.000 1.186 105 A CA 3.123 55.243 52.037 0.138 0.000 0.620 105 A CB -0.819 18.272 19.000 0.152 0.000 0.822 105 A HN 0.110 8.319 8.150 0.098 0.000 0.443 106 N N -3.575 115.192 118.700 0.112 0.000 2.166 106 N HA -0.290 nan 4.740 nan 0.000 0.186 106 N C 1.786 177.334 175.510 0.063 0.000 1.019 106 N CA 2.922 56.021 53.050 0.082 0.000 0.856 106 N CB 0.338 38.873 38.487 0.080 0.000 0.993 106 N HN -0.198 8.262 8.380 0.133 0.000 0.426 107 T N -4.320 110.274 114.554 0.066 0.000 2.894 107 T HA -0.045 nan 4.350 nan 0.000 0.258 107 T C 1.289 176.026 174.700 0.061 0.000 1.043 107 T CA 2.008 64.141 62.100 0.055 0.000 1.141 107 T CB 0.047 68.945 68.868 0.050 0.000 0.873 107 T HN -0.404 7.881 8.240 0.075 0.000 0.449 108 K N 1.398 121.848 120.400 0.084 0.000 2.057 108 K HA -0.136 nan 4.320 nan 0.000 0.206 108 K C -0.059 176.599 176.600 0.097 0.000 1.050 108 K CA 2.528 58.880 56.287 0.109 0.000 0.935 108 K CB 1.082 33.682 32.500 0.166 0.000 0.715 108 K HN -0.143 8.161 8.250 0.091 0.000 0.439 109 c N -0.503 118.142 118.600 0.076 0.000 3.328 109 c HA 0.558 nan 4.570 nan 0.000 0.230 109 c C -1.626 172.466 174.090 0.003 0.000 1.232 109 c CA -2.883 53.453 56.329 0.012 0.000 1.431 109 c CB -1.369 41.109 42.510 -0.052 0.000 1.818 109 c HN -0.121 8.163 8.230 0.090 0.000 0.484 110 P HA -0.224 nan 4.420 nan 0.000 0.218 110 P C -0.159 177.135 177.300 -0.011 0.000 1.146 110 P CA 2.321 65.425 63.100 0.006 0.000 0.813 110 P CB -0.090 31.614 31.700 0.006 0.000 0.778 111 D N -4.411 115.970 120.400 -0.031 0.000 2.349 111 D HA 0.017 nan 4.640 nan 0.000 0.214 111 D C -1.014 175.247 176.300 -0.067 0.000 1.063 111 D CA -0.312 53.661 54.000 -0.044 0.000 0.847 111 D CB -0.595 40.176 40.800 -0.049 0.000 0.933 111 D HN 0.178 8.493 8.370 -0.035 0.034 0.513 112 A N -0.074 122.702 122.820 -0.074 0.000 2.371 112 A HA 0.288 nan 4.320 nan 0.000 0.257 112 A C -0.077 177.470 177.584 -0.061 0.000 1.089 112 A CA -0.061 51.915 52.037 -0.103 0.000 0.794 112 A CB 0.597 19.522 19.000 -0.125 0.000 1.029 112 A HN -0.620 7.442 8.150 -0.057 0.054 0.488 113 T N 4.364 118.866 114.554 -0.086 0.000 2.856 113 T HA 0.273 nan 4.350 nan 0.000 0.292 113 T C -0.735 173.961 174.700 -0.006 0.000 0.980 113 T CA 0.783 62.852 62.100 -0.051 0.000 1.091 113 T CB 0.433 69.245 68.868 -0.094 0.000 0.936 113 T HN 0.281 8.440 8.240 -0.135 0.000 0.503 114 L N 4.772 126.033 121.223 0.064 0.000 2.352 114 L HA 1.038 nan 4.340 nan 0.000 0.269 114 L C -1.261 175.724 176.870 0.191 0.000 1.034 114 L CA -1.091 53.839 54.840 0.149 0.000 0.806 114 L CB 1.559 43.747 42.059 0.214 0.000 1.244 114 L HN 0.135 8.401 8.230 0.060 0.000 0.447 115 I N -6.489 114.256 120.570 0.292 0.000 3.006 115 I HA 0.931 nan 4.170 nan 0.000 0.306 115 I C -2.334 174.081 176.117 0.497 0.000 1.250 115 I CA -1.614 59.913 61.300 0.378 0.000 0.996 115 I CB 3.937 42.160 38.000 0.372 0.000 1.261 115 I HN 0.395 8.795 8.210 0.317 0.000 0.442 116 A N -0.085 123.022 122.820 0.478 0.000 2.593 116 A HA 0.967 nan 4.320 nan 0.000 0.290 116 A C -2.243 175.585 177.584 0.406 0.000 1.126 116 A CA -1.409 50.817 52.037 0.315 0.000 0.695 116 A CB 3.610 22.775 19.000 0.275 0.000 1.290 116 A HN 0.411 8.831 8.150 0.449 0.000 0.414 117 G N -3.762 105.172 108.800 0.222 0.000 2.601 117 G HA2 0.650 nan 3.960 nan 0.000 0.291 117 G HA3 0.650 nan 3.960 nan 0.000 0.291 117 G C -2.759 172.168 174.900 0.044 0.000 1.456 117 G CA 0.194 45.503 45.100 0.348 0.000 0.804 117 G HN -0.179 8.108 8.290 -0.004 0.000 0.499 118 G N -2.653 106.193 108.800 0.077 0.000 2.703 118 G HA2 0.641 nan 3.960 nan 0.000 0.294 118 G HA3 0.641 nan 3.960 nan 0.000 0.294 118 G C -3.567 171.473 174.900 0.234 0.000 1.451 118 G CA 0.187 45.193 45.100 -0.157 0.000 0.869 118 G HN -0.113 8.321 8.290 0.241 0.000 0.516 119 Y N 3.237 123.556 120.300 0.031 0.000 2.376 119 Y HA 0.661 nan 4.550 nan 0.000 0.340 119 Y C -1.252 174.743 175.900 0.158 0.000 0.965 119 Y CA -3.250 54.952 58.100 0.170 0.000 1.078 119 Y CB 2.845 41.393 38.460 0.147 0.000 1.193 119 Y HN -0.048 8.235 8.280 0.005 0.000 0.452 120 S N 6.355 121.983 115.700 -0.120 0.000 4.114 120 S HA -0.594 nan 4.470 nan 0.000 0.618 120 S C 0.741 175.427 174.600 0.143 0.000 1.937 120 S CA 2.646 60.823 58.200 -0.037 0.000 4.228 120 S CB -0.426 62.499 63.200 -0.460 0.000 0.216 120 S HN 0.605 9.023 8.310 0.180 0.000 0.528 121 Q N 4.088 123.985 119.800 0.161 0.000 2.135 121 Q HA -0.254 nan 4.340 nan 0.000 0.204 121 Q C 1.882 177.953 176.000 0.118 0.000 0.981 121 Q CA 2.635 58.569 55.803 0.218 0.000 0.856 121 Q CB -0.316 28.561 28.738 0.232 0.000 0.902 121 Q HN 0.515 8.837 8.270 0.086 0.000 0.425 122 G N -2.809 106.039 108.800 0.079 0.000 2.448 122 G HA2 -0.286 nan 3.960 nan 0.000 0.219 122 G HA3 -0.286 nan 3.960 nan 0.000 0.219 122 G C 0.340 175.200 174.900 -0.067 0.000 1.127 122 G CA 1.486 46.552 45.100 -0.058 0.000 0.766 122 G HN 0.153 8.495 8.290 0.085 -0.001 0.552 123 A N 1.936 124.786 122.820 0.049 0.000 1.897 123 A HA -0.148 nan 4.320 nan 0.000 0.215 123 A C 1.714 179.370 177.584 0.121 0.000 1.181 123 A CA 2.789 54.870 52.037 0.074 0.000 0.620 123 A CB -0.753 18.367 19.000 0.200 0.000 0.821 123 A HN -0.338 7.630 8.150 0.093 0.237 0.443 124 A N -0.853 122.079 122.820 0.187 0.000 1.902 124 A HA -0.238 nan 4.320 nan 0.000 0.217 124 A C 1.691 179.309 177.584 0.056 0.000 1.181 124 A CA 2.880 55.022 52.037 0.175 0.000 0.623 124 A CB -0.701 18.374 19.000 0.126 0.000 0.818 124 A HN -0.538 7.720 8.150 0.181 0.000 0.443 125 L N -0.957 120.246 121.223 -0.033 0.000 2.017 125 L HA -0.360 nan 4.340 nan 0.000 0.208 125 L C 1.657 178.467 176.870 -0.099 0.000 1.073 125 L CA 2.642 57.401 54.840 -0.134 0.000 0.745 125 L CB -0.857 40.985 42.059 -0.362 0.000 0.894 125 L HN 0.092 8.306 8.230 -0.026 0.000 0.432 126 A N -1.610 121.152 122.820 -0.097 0.000 1.883 126 A HA -0.426 nan 4.320 nan 0.000 0.217 126 A C 1.829 179.377 177.584 -0.060 0.000 1.186 126 A CA 3.263 55.262 52.037 -0.065 0.000 0.624 126 A CB -1.095 17.851 19.000 -0.091 0.000 0.822 126 A HN 0.278 8.252 8.150 -0.109 0.110 0.444 127 A N -2.165 120.626 122.820 -0.048 0.000 1.877 127 A HA -0.312 nan 4.320 nan 0.000 0.216 127 A C 1.973 179.551 177.584 -0.010 0.000 1.186 127 A CA 2.877 54.899 52.037 -0.025 0.000 0.620 127 A CB -0.661 18.414 19.000 0.124 0.000 0.822 127 A HN -0.053 8.083 8.150 -0.023 0.000 0.443 128 A N -2.167 120.658 122.820 0.008 0.000 1.902 128 A HA -0.331 nan 4.320 nan 0.000 0.217 128 A C 2.248 179.823 177.584 -0.014 0.000 1.181 128 A CA 2.976 55.013 52.037 0.001 0.000 0.623 128 A CB -0.807 18.195 19.000 0.002 0.000 0.818 128 A HN 0.268 8.429 8.150 0.018 0.000 0.443 129 S N -0.141 115.553 115.700 -0.009 0.000 2.356 129 S HA -0.389 nan 4.470 nan 0.000 0.223 129 S C 2.255 176.822 174.600 -0.055 0.000 1.032 129 S CA 3.588 61.800 58.200 0.021 0.000 1.005 129 S CB 0.001 63.280 63.200 0.132 0.000 0.867 129 S HN -0.273 8.029 8.310 -0.012 0.000 0.449 130 I N 1.321 121.813 120.570 -0.131 0.000 2.286 130 I HA -0.526 nan 4.170 nan 0.000 0.248 130 I C 1.106 177.129 176.117 -0.156 0.000 1.115 130 I CA 4.125 65.262 61.300 -0.272 0.000 1.392 130 I CB -0.175 37.585 38.000 -0.400 0.000 1.065 130 I HN -0.040 8.116 8.210 -0.091 0.000 0.418 131 E N 0.361 120.511 120.200 -0.084 0.000 2.077 131 E HA -0.413 nan 4.350 nan 0.000 0.193 131 E C 2.246 178.828 176.600 -0.031 0.000 0.989 131 E CA 3.491 59.870 56.400 -0.034 0.000 0.800 131 E CB -0.171 29.524 29.700 -0.008 0.000 0.746 131 E HN -0.186 8.128 8.360 -0.076 0.000 0.452 132 D N -1.639 118.741 120.400 -0.033 0.000 2.323 132 D HA -0.093 nan 4.640 nan 0.000 0.209 132 D C 0.810 177.092 176.300 -0.030 0.000 0.973 132 D CA 1.316 55.303 54.000 -0.021 0.000 0.874 132 D CB 0.200 40.995 40.800 -0.008 0.000 0.930 132 D HN -0.639 7.623 8.370 -0.037 0.086 0.521 133 L N 0.958 122.142 121.223 -0.065 0.000 2.483 133 L HA -0.060 nan 4.340 nan 0.000 0.276 133 L C -0.998 175.837 176.870 -0.058 0.000 1.213 133 L CA 0.157 54.947 54.840 -0.083 0.000 0.843 133 L CB 1.148 43.082 42.059 -0.210 0.000 1.107 133 L HN -0.650 7.370 8.230 -0.089 0.156 0.487 134 D N 3.497 123.873 120.400 -0.039 0.000 2.488 134 D HA -0.030 nan 4.640 nan 0.000 0.238 134 D C 1.358 177.639 176.300 -0.032 0.000 1.138 134 D CA 0.963 54.949 54.000 -0.023 0.000 0.873 134 D CB 0.854 41.649 40.800 -0.009 0.000 1.183 134 D HN -0.040 8.311 8.370 -0.031 0.000 0.458 135 S N 5.892 121.580 115.700 -0.019 0.000 2.387 135 S HA -0.369 nan 4.470 nan 0.000 0.230 135 S C 1.664 176.256 174.600 -0.013 0.000 1.035 135 S CA 3.031 61.223 58.200 -0.014 0.000 1.014 135 S CB -0.126 63.070 63.200 -0.006 0.000 0.836 135 S HN 0.426 8.728 8.310 -0.013 0.000 0.466 136 A N 1.257 124.071 122.820 -0.011 0.000 1.972 136 A HA -0.162 nan 4.320 nan 0.000 0.219 136 A C 1.148 178.727 177.584 -0.008 0.000 1.169 136 A CA 2.430 54.463 52.037 -0.006 0.000 0.635 136 A CB -0.684 18.315 19.000 -0.001 0.000 0.810 136 A HN -0.485 7.756 8.150 -0.009 -0.096 0.446 137 I N -3.329 117.229 120.570 -0.020 0.000 2.494 137 I HA -0.206 nan 4.170 nan 0.000 0.250 137 I C 2.118 178.190 176.117 -0.075 0.000 1.112 137 I CA 2.446 63.729 61.300 -0.029 0.000 1.438 137 I CB 0.325 38.310 38.000 -0.025 0.000 1.111 137 I HN -0.644 7.550 8.210 -0.025 0.000 0.431 138 R N 1.058 121.495 120.500 -0.104 0.000 2.103 138 R HA -0.409 nan 4.340 nan 0.000 0.242 138 R C 2.268 178.583 176.300 0.024 0.000 1.142 138 R CA 3.884 59.920 56.100 -0.107 0.000 0.960 138 R CB -0.243 30.019 30.300 -0.063 0.000 0.858 138 R HN 0.172 8.389 8.270 -0.090 0.000 0.439 139 D N -1.517 118.895 120.400 0.019 0.000 2.378 139 D HA -0.080 nan 4.640 nan 0.000 0.222 139 D C 1.489 177.806 176.300 0.028 0.000 0.980 139 D CA 2.425 56.441 54.000 0.027 0.000 0.907 139 D CB -0.791 40.010 40.800 0.002 0.000 0.899 139 D HN 0.104 8.462 8.370 -0.003 0.011 0.527 140 K N -1.122 119.295 120.400 0.027 0.000 2.400 140 K HA -0.005 nan 4.320 nan 0.000 0.194 140 K C -0.258 176.381 176.600 0.066 0.000 1.033 140 K CA 0.494 56.800 56.287 0.033 0.000 1.021 140 K CB 0.780 33.298 32.500 0.030 0.000 0.808 140 K HN -0.265 7.809 8.250 0.011 0.183 0.505 141 I N 0.892 121.522 120.570 0.100 0.000 2.329 141 I HA -0.137 nan 4.170 nan 0.000 0.295 141 I C -0.058 176.188 176.117 0.215 0.000 1.109 141 I CA -0.109 61.291 61.300 0.165 0.000 1.297 141 I CB -0.838 37.237 38.000 0.126 0.000 1.433 141 I HN -0.387 7.717 8.210 0.090 0.160 0.509 142 A N 8.786 131.688 122.820 0.137 0.000 2.067 142 A HA -0.111 nan 4.320 nan 0.000 0.219 142 A C -0.692 176.954 177.584 0.104 0.000 1.158 142 A CA 1.676 53.759 52.037 0.077 0.000 0.661 142 A CB 0.297 19.307 19.000 0.017 0.000 0.801 142 A HN 0.450 8.671 8.150 0.118 0.000 0.452 143 G N -6.225 102.709 108.800 0.224 0.000 2.702 143 G HA2 0.092 nan 3.960 nan 0.000 0.296 143 G HA3 0.092 nan 3.960 nan 0.000 0.296 143 G C -2.762 172.392 174.900 0.423 0.000 1.463 143 G CA -0.092 45.196 45.100 0.314 0.000 0.890 143 G HN -0.850 7.558 8.290 0.253 0.033 0.534 144 T N 2.975 117.830 114.554 0.500 0.000 2.921 144 T HA 0.761 nan 4.350 nan 0.000 0.297 144 T C -1.525 173.313 174.700 0.230 0.000 1.013 144 T CA -0.355 61.931 62.100 0.309 0.000 0.990 144 T CB 2.805 71.715 68.868 0.069 0.000 1.023 144 T HN 0.357 8.976 8.240 0.632 0.000 0.447 145 V N 0.947 120.972 119.914 0.185 0.000 2.513 145 V HA 1.113 nan 4.120 nan 0.000 0.299 145 V C -2.063 173.948 176.094 -0.138 0.000 1.035 145 V CA -2.757 59.533 62.300 -0.016 0.000 0.889 145 V CB 1.325 33.180 31.823 0.052 0.000 0.988 145 V HN 0.519 8.881 8.190 0.286 0.000 0.440 146 L N 3.040 124.087 121.223 -0.294 0.000 2.381 146 L HA 0.797 nan 4.340 nan 0.000 0.274 146 L C -1.305 175.443 176.870 -0.205 0.000 0.988 146 L CA -1.157 53.541 54.840 -0.237 0.000 0.824 146 L CB 2.890 44.690 42.059 -0.431 0.000 1.263 146 L HN 0.411 8.443 8.230 -0.330 0.000 0.410 147 F N 0.605 120.604 119.950 0.081 0.000 2.469 147 F HA 0.550 nan 4.527 nan 0.000 0.332 147 F C 0.512 176.245 175.800 -0.112 0.000 1.103 147 F CA -1.598 56.304 58.000 -0.164 0.000 0.979 147 F CB 1.395 40.189 39.000 -0.343 0.000 1.137 147 F HN 0.755 9.272 8.300 0.362 0.000 0.463 148 G N 3.236 111.979 108.800 -0.095 0.000 2.371 148 G HA2 -0.541 nan 3.960 nan 0.000 0.299 148 G HA3 -0.541 nan 3.960 nan 0.000 0.299 148 G C -1.025 174.120 174.900 0.408 0.000 1.014 148 G CA 0.637 45.942 45.100 0.341 0.000 1.097 148 G HN 0.629 8.729 8.290 -0.317 0.000 0.512 149 Y N 1.505 121.900 120.300 0.159 0.000 2.697 149 Y HA -0.156 nan 4.550 nan 0.000 0.349 149 Y C 0.450 176.397 175.900 0.078 0.000 1.120 149 Y CA -2.301 55.859 58.100 0.100 0.000 1.468 149 Y CB -0.179 38.311 38.460 0.050 0.000 1.182 149 Y HN -0.633 7.877 8.280 0.383 0.000 0.525 150 T N 4.281 118.892 114.554 0.095 0.000 2.929 150 T HA -0.216 nan 4.350 nan 0.000 0.271 150 T C 0.171 174.683 174.700 -0.313 0.000 1.085 150 T CA 1.872 63.907 62.100 -0.108 0.000 1.125 150 T CB -0.385 68.453 68.868 -0.052 0.000 0.874 150 T HN 0.066 8.464 8.240 0.264 0.000 0.494 151 K N -2.172 117.858 120.400 -0.618 0.000 2.440 151 K HA 0.259 nan 4.320 nan 0.000 0.206 151 K C -0.039 176.014 176.600 -0.911 0.000 1.025 151 K CA -1.112 54.779 56.287 -0.660 0.000 1.135 151 K CB -0.862 31.361 32.500 -0.462 0.000 0.856 151 K HN -0.274 7.463 8.250 -0.777 0.046 0.502 152 N N 2.058 120.213 118.700 -0.908 0.000 2.036 152 N HA -0.328 nan 4.740 nan 0.000 0.195 152 N C 1.163 176.546 175.510 -0.211 0.000 1.037 152 N CA 3.774 56.544 53.050 -0.467 0.000 0.855 152 N CB -0.284 38.134 38.487 -0.114 0.000 1.033 152 N HN -0.268 7.514 8.380 -0.721 0.166 0.423 153 L N -1.759 119.358 121.223 -0.176 0.000 2.027 153 L HA -0.301 nan 4.340 nan 0.000 0.206 153 L C 2.203 179.010 176.870 -0.105 0.000 1.074 153 L CA 3.639 58.415 54.840 -0.107 0.000 0.745 153 L CB -0.374 41.628 42.059 -0.095 0.000 0.898 153 L HN 0.164 8.271 8.230 -0.205 0.000 0.433 154 Q N -1.780 117.935 119.800 -0.141 0.000 2.135 154 Q HA -0.356 nan 4.340 nan 0.000 0.204 154 Q C 1.396 177.347 176.000 -0.081 0.000 0.981 154 Q CA 3.184 58.920 55.803 -0.111 0.000 0.856 154 Q CB -0.348 28.312 28.738 -0.130 0.000 0.902 154 Q HN 0.331 8.490 8.270 -0.185 0.000 0.425 155 N N -3.697 114.946 118.700 -0.096 0.000 2.235 155 N HA 0.141 nan 4.740 nan 0.000 0.209 155 N C -0.963 174.557 175.510 0.016 0.000 1.122 155 N CA -0.817 52.221 53.050 -0.020 0.000 0.845 155 N CB 0.649 39.156 38.487 0.034 0.000 1.004 155 N HN -0.156 8.121 8.380 -0.172 0.000 0.499 156 R N -3.331 117.163 120.500 -0.010 0.000 3.416 156 R HA -0.402 nan 4.340 nan 0.000 0.263 156 R C 0.394 176.722 176.300 0.047 0.000 1.053 156 R CA 0.330 56.436 56.100 0.010 0.000 0.705 156 R CB -3.102 27.204 30.300 0.010 0.000 1.124 156 R HN -0.152 7.905 8.270 -0.043 0.188 0.444 157 G N -5.398 103.454 108.800 0.087 0.000 2.153 157 G HA2 -0.424 nan 3.960 nan 0.000 0.252 157 G HA3 -0.424 nan 3.960 nan 0.000 0.252 157 G C -0.612 174.396 174.900 0.179 0.000 0.994 157 G CA 0.366 45.563 45.100 0.162 0.000 0.698 157 G HN 0.395 8.603 8.290 0.046 0.109 0.521 158 R N -1.883 118.735 120.500 0.196 0.000 2.919 158 R HA 0.530 nan 4.340 nan 0.000 0.260 158 R C -1.843 174.578 176.300 0.202 0.000 1.067 158 R CA -2.475 53.716 56.100 0.153 0.000 1.003 158 R CB 2.925 33.284 30.300 0.099 0.000 1.192 158 R HN -0.504 7.728 8.270 0.185 0.149 0.488 159 I N 1.636 122.297 120.570 0.152 0.000 2.362 159 I HA 0.336 nan 4.170 nan 0.000 0.289 159 I C -2.180 174.015 176.117 0.129 0.000 0.994 159 I CA -3.465 57.908 61.300 0.122 0.000 1.158 159 I CB 1.699 39.717 38.000 0.030 0.000 1.315 159 I HN 0.492 8.799 8.210 0.162 0.000 0.451 160 P HA -0.134 nan 4.420 nan 0.000 0.264 160 P C -1.503 175.845 177.300 0.079 0.000 1.183 160 P CA 1.013 64.156 63.100 0.071 0.000 0.763 160 P CB 0.187 31.915 31.700 0.047 0.000 0.807 161 N N -3.718 115.026 118.700 0.074 0.000 2.828 161 N HA -0.456 nan 4.740 nan 0.000 0.248 161 N C -2.049 173.543 175.510 0.136 0.000 1.044 161 N CA 1.344 54.438 53.050 0.073 0.000 0.851 161 N CB -1.382 37.134 38.487 0.049 0.000 1.136 161 N HN 0.272 8.688 8.380 0.060 0.000 0.572 162 Y N 0.532 120.822 120.300 -0.016 0.000 2.425 162 Y HA 0.316 nan 4.550 nan 0.000 0.344 162 Y C -2.525 173.372 175.900 -0.006 0.000 0.969 162 Y CA -2.791 55.298 58.100 -0.019 0.000 1.052 162 Y CB 2.774 41.218 38.460 -0.027 0.000 1.215 162 Y HN -0.619 7.728 8.280 0.188 0.045 0.451 163 P HA 0.032 nan 4.420 nan 0.000 0.268 163 P C -0.271 176.909 177.300 -0.200 0.000 1.204 163 P CA 0.044 62.976 63.100 -0.279 0.000 0.768 163 P CB 0.576 32.098 31.700 -0.297 0.000 0.842 164 A N 5.002 127.778 122.820 -0.073 0.000 1.940 164 A HA -0.306 nan 4.320 nan 0.000 0.219 164 A C 1.764 179.344 177.584 -0.007 0.000 1.176 164 A CA 2.928 54.952 52.037 -0.021 0.000 0.631 164 A CB -0.654 18.340 19.000 -0.011 0.000 0.814 164 A HN 0.532 8.647 8.150 -0.057 0.000 0.446 165 D N -4.693 115.691 120.400 -0.026 0.000 2.264 165 D HA -0.246 nan 4.640 nan 0.000 0.208 165 D C 1.370 177.728 176.300 0.097 0.000 0.966 165 D CA 2.480 56.495 54.000 0.025 0.000 0.864 165 D CB -0.815 39.979 40.800 -0.010 0.000 0.933 165 D HN 0.447 8.772 8.370 -0.058 0.011 0.499 166 R N -2.667 117.843 120.500 0.017 0.000 2.334 166 R HA 0.197 nan 4.340 nan 0.000 0.216 166 R C -0.934 175.612 176.300 0.410 0.000 0.905 166 R CA -0.365 55.802 56.100 0.113 0.000 1.064 166 R CB 0.670 30.836 30.300 -0.223 0.000 1.046 166 R HN -0.646 7.407 8.270 -0.113 0.150 0.508 167 T N 0.997 115.720 114.554 0.282 0.000 2.823 167 T HA 0.498 nan 4.350 nan 0.000 0.279 167 T C -1.573 173.003 174.700 -0.207 0.000 0.998 167 T CA -0.602 61.592 62.100 0.157 0.000 0.994 167 T CB 1.540 70.475 68.868 0.111 0.000 0.960 167 T HN -0.527 7.628 8.240 0.168 0.185 0.448 168 K N 6.261 126.353 120.400 -0.512 0.000 2.507 168 K HA 0.358 nan 4.320 nan 0.000 0.252 168 K C -2.160 174.030 176.600 -0.683 0.000 0.943 168 K CA -0.901 54.857 56.287 -0.882 0.000 0.808 168 K CB 3.281 34.786 32.500 -1.658 0.000 1.142 168 K HN 0.433 8.487 8.250 -0.326 0.000 0.426 169 V N 5.851 125.399 119.914 -0.610 0.000 2.417 169 V HA 0.619 nan 4.120 nan 0.000 0.291 169 V C -0.655 175.126 176.094 -0.521 0.000 1.024 169 V CA -0.983 61.065 62.300 -0.420 0.000 0.861 169 V CB 1.164 32.898 31.823 -0.149 0.000 0.985 169 V HN 0.137 7.958 8.190 -0.616 0.000 0.436 170 F N 7.104 126.972 119.950 -0.137 0.000 2.332 170 F HA 0.302 nan 4.527 nan 0.000 0.368 170 F C -1.586 174.331 175.800 0.194 0.000 1.110 170 F CA -1.560 56.465 58.000 0.041 0.000 1.087 170 F CB 1.386 40.421 39.000 0.059 0.000 1.235 170 F HN 0.921 9.187 8.300 -0.058 0.000 0.470 171 c N 5.825 124.659 118.600 0.391 0.000 2.344 171 c HA 0.320 nan 4.570 nan 0.000 0.326 171 c C -1.075 173.253 174.090 0.396 0.000 1.201 171 c CA -1.336 55.246 56.329 0.423 0.000 1.410 171 c CB 0.846 43.508 42.510 0.253 0.000 2.070 171 c HN 0.465 8.857 8.230 0.271 0.000 0.445 172 N N 6.701 125.678 118.700 0.462 0.000 2.482 172 N HA 0.072 nan 4.740 nan 0.000 0.260 172 N C 0.223 175.829 175.510 0.161 0.000 1.236 172 N CA 0.042 53.222 53.050 0.217 0.000 0.938 172 N CB 1.413 39.910 38.487 0.015 0.000 1.128 172 N HN 0.360 9.152 8.380 0.687 0.000 0.448 173 T N 1.026 115.643 114.554 0.105 0.000 2.888 173 T HA -0.081 nan 4.350 nan 0.000 0.301 173 T C 0.967 175.711 174.700 0.073 0.000 1.001 173 T CA 2.232 64.381 62.100 0.081 0.000 1.147 173 T CB 0.103 69.006 68.868 0.058 0.000 0.931 173 T HN 0.325 8.620 8.240 0.092 0.000 0.541 174 G N 7.016 115.860 108.800 0.073 0.000 2.175 174 G HA2 -0.346 nan 3.960 nan 0.000 0.244 174 G HA3 -0.346 nan 3.960 nan 0.000 0.244 174 G C -1.167 173.790 174.900 0.095 0.000 0.982 174 G CA -0.267 44.873 45.100 0.068 0.000 0.641 174 G HN 0.374 8.708 8.290 0.072 0.000 0.527 175 D N 1.872 122.355 120.400 0.139 0.000 2.422 175 D HA 0.159 nan 4.640 nan 0.000 0.227 175 D C 0.985 177.367 176.300 0.137 0.000 1.190 175 D CA -1.539 52.584 54.000 0.205 0.000 0.905 175 D CB -0.421 40.600 40.800 0.369 0.000 1.034 175 D HN -0.425 7.961 8.370 0.142 0.070 0.507 176 L N 5.210 126.479 121.223 0.075 0.000 2.187 176 L HA -0.373 nan 4.340 nan 0.000 0.213 176 L C 1.445 178.294 176.870 -0.035 0.000 1.100 176 L CA 2.421 57.270 54.840 0.014 0.000 0.765 176 L CB -0.470 41.586 42.059 -0.004 0.000 0.904 176 L HN -0.044 8.235 8.230 0.082 0.000 0.437 177 V N -4.959 114.927 119.914 -0.046 0.000 2.759 177 V HA -0.212 nan 4.120 nan 0.000 0.256 177 V C 1.879 177.942 176.094 -0.051 0.000 1.080 177 V CA 2.722 64.950 62.300 -0.120 0.000 1.101 177 V CB -1.310 30.421 31.823 -0.153 0.000 0.698 177 V HN -0.397 7.967 8.190 -0.011 -0.181 0.477 178 c N 0.059 118.685 118.600 0.043 0.000 2.514 178 c HA -0.010 nan 4.570 nan 0.000 0.271 178 c C 1.230 175.315 174.090 -0.008 0.000 1.399 178 c CA 2.251 58.608 56.329 0.047 0.000 1.765 178 c CB -1.290 41.303 42.510 0.139 0.000 1.893 178 c HN 0.145 8.290 8.230 0.090 0.140 0.531 179 T N -4.495 110.047 114.554 -0.019 0.000 3.176 179 T HA 0.280 nan 4.350 nan 0.000 0.263 179 T C 0.722 175.383 174.700 -0.065 0.000 1.021 179 T CA -0.774 61.307 62.100 -0.032 0.000 0.905 179 T CB -0.559 68.304 68.868 -0.009 0.000 1.057 179 T HN -0.351 7.733 8.240 -0.015 0.147 0.558 180 G N 1.278 110.017 108.800 -0.102 0.000 2.176 180 G HA2 -0.333 nan 3.960 nan 0.000 0.232 180 G HA3 -0.333 nan 3.960 nan 0.000 0.232 180 G C -0.799 174.008 174.900 -0.154 0.000 0.986 180 G CA -0.112 44.910 45.100 -0.129 0.000 0.643 180 G HN -0.428 7.736 8.290 -0.112 0.059 0.522 181 S N 1.356 116.962 115.700 -0.157 0.000 2.475 181 S HA 0.180 nan 4.470 nan 0.000 0.298 181 S C -0.435 173.986 174.600 -0.298 0.000 1.119 181 S CA -0.903 57.190 58.200 -0.177 0.000 1.085 181 S CB 1.592 64.729 63.200 -0.105 0.000 1.028 181 S HN -0.214 8.018 8.310 -0.130 0.000 0.489 182 L N 6.537 127.534 121.223 -0.376 0.000 2.512 182 L HA 0.109 nan 4.340 nan 0.000 0.247 182 L C -1.634 175.110 176.870 -0.209 0.000 1.204 182 L CA -0.613 53.812 54.840 -0.692 0.000 1.153 182 L CB -0.911 40.581 42.059 -0.944 0.000 1.415 182 L HN 0.520 8.577 8.230 -0.287 0.000 0.406 183 I N -0.079 120.444 120.570 -0.078 0.000 2.619 183 I HA 0.050 nan 4.170 nan 0.000 0.292 183 I C -0.877 175.315 176.117 0.125 0.000 1.100 183 I CA -1.068 60.291 61.300 0.100 0.000 1.043 183 I CB 4.143 42.163 38.000 0.033 0.000 1.239 183 I HN -0.777 7.277 8.210 -0.180 0.048 0.420 184 V N 7.276 127.299 119.914 0.182 0.000 2.385 184 V HA 0.178 nan 4.120 nan 0.000 0.269 184 V C -1.015 175.157 176.094 0.129 0.000 1.043 184 V CA -0.427 61.961 62.300 0.146 0.000 0.906 184 V CB -0.021 31.900 31.823 0.163 0.000 0.995 184 V HN 0.183 8.485 8.190 0.187 0.000 0.467 185 A N 7.641 130.545 122.820 0.141 0.000 2.346 185 A HA 0.419 nan 4.320 nan 0.000 0.313 185 A C -0.151 177.523 177.584 0.150 0.000 1.140 185 A CA -1.274 50.836 52.037 0.120 0.000 0.826 185 A CB 2.036 21.092 19.000 0.093 0.000 1.332 185 A HN 0.066 8.305 8.150 0.150 0.000 0.457 186 A N -0.661 122.220 122.820 0.101 0.000 1.927 186 A HA -0.183 nan 4.320 nan 0.000 0.220 186 A C -0.519 177.109 177.584 0.075 0.000 1.185 186 A CA 4.039 56.125 52.037 0.082 0.000 0.639 186 A CB -2.342 16.685 19.000 0.046 0.000 0.820 186 A HN 0.719 8.917 8.150 0.080 0.000 0.451 187 P HA -0.181 nan 4.420 nan 0.000 0.222 187 P C 1.249 178.564 177.300 0.024 0.000 1.147 187 P CA 2.357 65.464 63.100 0.011 0.000 0.790 187 P CB -0.299 31.427 31.700 0.044 0.000 0.780 188 H N -0.677 118.464 119.070 0.117 0.000 2.495 188 H HA -0.103 nan 4.556 nan 0.000 0.287 188 H C 0.414 175.967 175.328 0.374 0.000 1.033 188 H CA 2.836 59.086 56.048 0.338 0.000 1.307 188 H CB 0.186 30.151 29.762 0.339 0.000 1.401 188 H HN -0.143 8.159 8.280 0.297 0.156 0.555 189 L N -4.327 116.996 121.223 0.166 0.000 2.818 189 L HA 0.235 nan 4.340 nan 0.000 0.243 189 L C -0.593 176.240 176.870 -0.063 0.000 1.185 189 L CA -0.930 53.962 54.840 0.087 0.000 0.988 189 L CB -0.420 41.701 42.059 0.102 0.000 1.292 189 L HN -0.462 7.693 8.230 0.144 0.161 0.519 190 A N -1.529 121.159 122.820 -0.220 0.000 2.911 190 A HA 0.290 nan 4.320 nan 0.000 0.304 190 A C -0.195 177.141 177.584 -0.414 0.000 1.144 190 A CA -0.065 51.807 52.037 -0.274 0.000 0.988 190 A CB 0.162 19.027 19.000 -0.224 0.000 1.141 190 A HN -0.752 7.044 8.150 -0.316 0.165 0.552 191 Y N -2.728 117.481 120.300 -0.151 0.000 2.457 191 Y HA 0.005 nan 4.550 nan 0.000 0.263 191 Y C 1.337 177.057 175.900 -0.300 0.000 1.164 191 Y CA -0.404 57.573 58.100 -0.204 0.000 1.274 191 Y CB -0.092 38.181 38.460 -0.312 0.000 1.097 191 Y HN -0.138 7.972 8.280 -0.185 0.059 0.523 192 G N 1.130 109.833 108.800 -0.163 0.000 2.529 192 G HA2 -0.352 nan 3.960 nan 0.000 0.219 192 G HA3 -0.352 nan 3.960 nan 0.000 0.219 192 G C -1.213 173.610 174.900 -0.128 0.000 1.177 192 G CA 2.582 47.581 45.100 -0.169 0.000 0.773 192 G HN 0.629 8.757 8.290 -0.161 0.065 0.573 193 P HA -0.166 nan 4.420 nan 0.000 0.216 193 P C 1.164 178.431 177.300 -0.056 0.000 1.150 193 P CA 2.721 65.788 63.100 -0.055 0.000 0.837 193 P CB -0.254 31.429 31.700 -0.029 0.000 0.786 194 D N -2.096 118.265 120.400 -0.065 0.000 2.117 194 D HA -0.242 nan 4.640 nan 0.000 0.198 194 D C 1.821 178.033 176.300 -0.146 0.000 0.982 194 D CA 3.182 57.087 54.000 -0.158 0.000 0.828 194 D CB -0.682 39.962 40.800 -0.260 0.000 0.967 194 D HN -0.653 7.677 8.370 -0.042 0.015 0.464 195 A N -1.301 121.431 122.820 -0.147 0.000 2.015 195 A HA -0.177 nan 4.320 nan 0.000 0.219 195 A C 1.037 178.566 177.584 -0.092 0.000 1.163 195 A CA 2.289 54.239 52.037 -0.146 0.000 0.646 195 A CB -0.441 18.324 19.000 -0.392 0.000 0.806 195 A HN -0.232 7.799 8.150 -0.199 0.000 0.448 196 R N -3.499 116.948 120.500 -0.090 0.000 2.161 196 R HA -0.066 nan 4.340 nan 0.000 0.213 196 R C 1.026 177.304 176.300 -0.037 0.000 1.055 196 R CA 1.688 57.750 56.100 -0.064 0.000 0.996 196 R CB 0.598 30.861 30.300 -0.061 0.000 0.901 196 R HN -0.465 7.613 8.270 -0.101 0.132 0.456 197 G N -1.966 106.821 108.800 -0.022 0.000 2.443 197 G HA2 0.445 nan 3.960 nan 0.000 0.188 197 G HA3 0.445 nan 3.960 nan 0.000 0.188 197 G C -1.930 173.002 174.900 0.053 0.000 1.654 197 G CA 0.364 45.470 45.100 0.010 0.000 0.685 197 G HN -0.235 7.937 8.290 -0.036 0.096 0.694 198 P HA -0.161 nan 4.420 nan 0.000 0.218 198 P C 1.122 178.600 177.300 0.297 0.000 1.148 198 P CA 2.386 65.614 63.100 0.213 0.000 0.822 198 P CB -0.261 31.639 31.700 0.333 0.000 0.784 199 A N -1.403 121.493 122.820 0.125 0.000 1.841 199 A HA -0.092 nan 4.320 nan 0.000 0.214 199 A C -0.883 176.834 177.584 0.221 0.000 1.195 199 A CA 4.789 56.947 52.037 0.202 0.000 0.611 199 A CB -2.654 16.403 19.000 0.094 0.000 0.835 199 A HN 0.328 8.450 8.150 -0.047 0.000 0.443 200 P HA -0.233 nan 4.420 nan 0.000 0.218 200 P C 1.614 178.953 177.300 0.065 0.000 1.149 200 P CA 2.633 65.755 63.100 0.036 0.000 0.817 200 P CB -0.602 31.077 31.700 -0.036 0.000 0.785 201 E N -0.596 119.662 120.200 0.097 0.000 2.085 201 E HA -0.370 nan 4.350 nan 0.000 0.194 201 E C 1.987 178.671 176.600 0.140 0.000 0.994 201 E CA 3.218 59.673 56.400 0.091 0.000 0.801 201 E CB -0.210 29.554 29.700 0.107 0.000 0.743 201 E HN -0.212 8.204 8.360 0.102 0.006 0.453 202 F N 0.621 120.621 119.950 0.084 0.000 2.102 202 F HA -0.347 nan 4.527 nan 0.000 0.298 202 F C 1.518 177.367 175.800 0.083 0.000 1.105 202 F CA 3.496 61.549 58.000 0.088 0.000 1.239 202 F CB 0.236 39.309 39.000 0.122 0.000 0.991 202 F HN -0.232 8.303 8.300 0.391 0.000 0.474 203 L N -1.319 119.997 121.223 0.154 0.000 2.046 203 L HA -0.492 nan 4.340 nan 0.000 0.208 203 L C 2.246 179.134 176.870 0.030 0.000 1.077 203 L CA 3.490 58.366 54.840 0.059 0.000 0.747 203 L CB -0.287 41.838 42.059 0.111 0.000 0.896 203 L HN -0.230 8.192 8.230 0.321 0.000 0.432 204 I N -1.601 118.996 120.570 0.045 0.000 2.252 204 I HA -0.609 nan 4.170 nan 0.000 0.245 204 I C 1.760 177.899 176.117 0.037 0.000 1.102 204 I CA 4.453 65.796 61.300 0.072 0.000 1.385 204 I CB -0.320 37.617 38.000 -0.105 0.000 1.064 204 I HN 0.297 8.528 8.210 0.034 0.000 0.414 205 E N 0.493 120.662 120.200 -0.051 0.000 2.077 205 E HA -0.414 nan 4.350 nan 0.000 0.193 205 E C 2.453 178.975 176.600 -0.131 0.000 0.989 205 E CA 3.605 59.955 56.400 -0.083 0.000 0.800 205 E CB -0.182 29.458 29.700 -0.101 0.000 0.746 205 E HN -0.205 8.122 8.360 -0.055 0.000 0.452 206 K N -1.983 118.265 120.400 -0.253 0.000 2.148 206 K HA -0.205 nan 4.320 nan 0.000 0.204 206 K C 2.814 179.356 176.600 -0.098 0.000 1.050 206 K CA 2.178 58.316 56.287 -0.249 0.000 0.942 206 K CB -0.387 31.862 32.500 -0.419 0.000 0.724 206 K HN -0.189 7.854 8.250 -0.346 0.000 0.446 207 V N 0.112 120.012 119.914 -0.024 0.000 2.323 207 V HA -0.360 nan 4.120 nan 0.000 0.244 207 V C 1.996 178.102 176.094 0.021 0.000 1.041 207 V CA 4.261 66.564 62.300 0.006 0.000 1.025 207 V CB -0.568 31.284 31.823 0.049 0.000 0.656 207 V HN -0.131 8.056 8.190 -0.004 0.000 0.451 208 R N -1.277 119.264 120.500 0.069 0.000 2.152 208 R HA -0.338 nan 4.340 nan 0.000 0.232 208 R C 2.402 178.705 176.300 0.005 0.000 1.117 208 R CA 3.366 59.499 56.100 0.055 0.000 0.981 208 R CB -0.385 29.950 30.300 0.058 0.000 0.870 208 R HN 0.142 8.468 8.270 0.094 0.000 0.451 209 A N -0.637 122.170 122.820 -0.022 0.000 1.933 209 A HA -0.177 nan 4.320 nan 0.000 0.218 209 A C 1.297 178.863 177.584 -0.030 0.000 1.175 209 A CA 2.959 54.976 52.037 -0.034 0.000 0.628 209 A CB -0.318 18.647 19.000 -0.058 0.000 0.814 209 A HN -0.031 8.084 8.150 -0.032 0.016 0.444 210 V N -7.078 112.817 119.914 -0.032 0.000 3.307 210 V HA 0.100 nan 4.120 nan 0.000 0.253 210 V C 1.393 177.470 176.094 -0.028 0.000 1.149 210 V CA 1.187 63.469 62.300 -0.031 0.000 1.112 210 V CB 0.154 31.956 31.823 -0.035 0.000 0.777 210 V HN -0.578 7.581 8.190 -0.034 0.011 0.464 211 R N -1.018 119.466 120.500 -0.026 0.000 2.265 211 R HA 0.223 nan 4.340 nan 0.000 0.194 211 R C 0.655 176.949 176.300 -0.011 0.000 0.931 211 R CA -0.023 56.061 56.100 -0.027 0.000 1.032 211 R CB 1.152 31.425 30.300 -0.046 0.000 0.980 211 R HN 0.259 8.516 8.270 -0.021 0.000 0.497 212 G N -0.150 108.650 108.800 -0.000 0.000 2.615 212 G HA2 -0.282 nan 3.960 nan 0.000 0.218 212 G HA3 -0.282 nan 3.960 nan 0.000 0.218 212 G C -1.838 173.075 174.900 0.022 0.000 1.339 212 G CA -0.672 44.431 45.100 0.005 0.000 0.884 212 G HN -0.336 7.844 8.290 -0.001 0.110 0.559 213 S N 0.000 115.711 115.700 0.018 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.216 58.200 0.026 0.000 1.107 213 S CB 0.000 63.225 63.200 0.042 0.000 0.593 213 S HN 0.000 8.316 8.310 0.010 0.000 0.517