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 1xze_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSCAAIR 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 0.000 176.302 176.300 0.004 0.000 0.893 17 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 17 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 18 T N -1.919 112.639 114.554 0.006 0.000 3.113 18 T HA 0.074 nan 4.350 nan 0.000 0.256 18 T C -0.748 173.967 174.700 0.025 0.000 1.131 18 T CA 0.987 63.097 62.100 0.016 0.000 1.074 18 T CB 0.329 69.206 68.868 0.015 0.000 0.944 18 T HN 0.028 8.270 8.240 0.003 0.000 0.516 19 T N 3.499 118.062 114.554 0.016 0.000 2.812 19 T HA 0.180 nan 4.350 nan 0.000 0.282 19 T C -1.198 173.508 174.700 0.011 0.000 0.990 19 T CA -0.103 62.006 62.100 0.015 0.000 0.960 19 T CB 1.274 70.144 68.868 0.003 0.000 0.948 19 T HN -0.375 7.871 8.240 0.010 0.000 0.438 20 R N 4.221 124.730 120.500 0.015 0.000 2.533 20 R HA 0.211 nan 4.340 nan 0.000 0.288 20 R C -1.912 174.380 176.300 -0.013 0.000 1.039 20 R CA -1.154 54.950 56.100 0.007 0.000 0.909 20 R CB 3.094 33.416 30.300 0.037 0.000 1.195 20 R HN 0.192 8.626 8.270 0.019 -0.153 0.438 21 D N 4.949 125.319 120.400 -0.050 0.000 2.957 21 D HA 0.240 nan 4.640 nan 0.000 0.352 21 D C -0.259 175.943 176.300 -0.163 0.000 1.352 21 D CA -0.086 53.863 54.000 -0.085 0.000 0.831 21 D CB 1.319 42.072 40.800 -0.079 0.000 1.147 21 D HN 0.458 8.794 8.370 -0.056 0.000 0.467 22 D N 1.445 121.737 120.400 -0.180 0.000 2.178 22 D HA -0.217 nan 4.640 nan 0.000 0.202 22 D C 1.514 177.361 176.300 -0.755 0.000 0.974 22 D CA 3.546 57.298 54.000 -0.413 0.000 0.841 22 D CB -0.185 40.454 40.800 -0.267 0.000 0.953 22 D HN 0.141 8.457 8.370 -0.089 0.000 0.478 23 L N -1.827 119.174 121.223 -0.371 0.000 2.044 23 L HA -0.222 nan 4.340 nan 0.000 0.205 23 L C 1.300 177.992 176.870 -0.297 0.000 1.075 23 L CA 3.308 57.980 54.840 -0.280 0.000 0.747 23 L CB -0.152 41.925 42.059 0.029 0.000 0.903 23 L HN -0.336 7.751 8.230 -0.185 0.033 0.435 24 I N -2.244 118.206 120.570 -0.201 0.000 2.226 24 I HA -0.517 nan 4.170 nan 0.000 0.245 24 I C 1.727 177.729 176.117 -0.192 0.000 1.100 24 I CA 3.289 64.500 61.300 -0.149 0.000 1.374 24 I CB -0.238 37.700 38.000 -0.104 0.000 1.057 24 I HN -0.497 7.613 8.210 -0.168 0.000 0.413 25 N N -2.062 116.480 118.700 -0.264 0.000 2.446 25 N HA -0.058 nan 4.740 nan 0.000 0.179 25 N C 0.349 175.664 175.510 -0.325 0.000 1.054 25 N CA 0.672 53.574 53.050 -0.246 0.000 0.905 25 N CB 0.147 38.503 38.487 -0.219 0.000 0.973 25 N HN -0.146 8.052 8.380 -0.290 0.008 0.448 26 G N -0.645 107.796 108.800 -0.597 0.000 2.527 26 G HA2 -0.010 nan 3.960 nan 0.000 0.248 26 G HA3 -0.010 nan 3.960 nan 0.000 0.248 26 G C -1.728 173.058 174.900 -0.189 0.000 1.231 26 G CA -0.628 44.027 45.100 -0.742 0.000 0.838 26 G HN -0.818 6.893 8.290 -0.666 0.180 0.570 27 N N 2.149 120.896 118.700 0.078 0.000 2.458 27 N HA 0.116 nan 4.740 nan 0.000 0.270 27 N C 1.201 176.878 175.510 0.278 0.000 1.102 27 N CA 0.495 53.636 53.050 0.152 0.000 0.967 27 N CB 1.037 39.600 38.487 0.127 0.000 1.078 27 N HN 0.273 8.733 8.380 0.134 0.000 0.471 28 S N 6.419 122.232 115.700 0.189 0.000 2.383 28 S HA -0.289 nan 4.470 nan 0.000 0.229 28 S C 1.151 175.823 174.600 0.120 0.000 1.030 28 S CA 3.669 61.972 58.200 0.171 0.000 1.002 28 S CB 0.102 63.364 63.200 0.104 0.000 0.829 28 S HN 0.742 9.127 8.310 0.125 0.000 0.467 29 A N -0.790 122.088 122.820 0.097 0.000 2.121 29 A HA -0.011 nan 4.320 nan 0.000 0.218 29 A C -0.228 177.393 177.584 0.062 0.000 1.154 29 A CA 1.691 53.767 52.037 0.065 0.000 0.679 29 A CB -0.138 18.893 19.000 0.053 0.000 0.795 29 A HN 0.023 8.221 8.150 0.096 0.010 0.458 30 S N -3.370 112.391 115.700 0.102 0.000 2.300 30 S HA 0.152 nan 4.470 nan 0.000 0.172 30 S C -0.664 173.969 174.600 0.055 0.000 1.484 30 S CA -1.070 57.175 58.200 0.076 0.000 1.265 30 S CB 0.209 63.470 63.200 0.102 0.000 1.313 30 S HN -0.598 7.654 8.310 0.159 0.153 0.387 31 c N 2.206 120.758 118.600 -0.079 0.000 2.634 31 c HA -0.124 nan 4.570 nan 0.000 0.417 31 c C 0.862 174.540 174.090 -0.687 0.000 1.334 31 c CA 1.640 57.699 56.329 -0.451 0.000 1.829 31 c CB -0.203 42.132 42.510 -0.291 0.000 2.665 31 c HN -0.100 8.107 8.230 -0.038 0.000 0.614 32 A N 4.883 126.881 122.820 -1.371 0.000 2.346 32 A HA 0.061 nan 4.320 nan 0.000 0.252 32 A C -0.482 176.775 177.584 -0.545 0.000 1.089 32 A CA 0.047 51.538 52.037 -0.909 0.000 0.797 32 A CB 0.794 19.090 19.000 -1.173 0.000 1.047 32 A HN 0.152 6.711 8.150 -2.652 0.000 0.494 33 D N -0.204 119.981 120.400 -0.358 0.000 2.234 33 D HA 0.017 nan 4.640 nan 0.000 0.205 33 D C -0.633 175.493 176.300 -0.290 0.000 0.962 33 D CA 2.246 56.081 54.000 -0.275 0.000 0.855 33 D CB 0.776 41.446 40.800 -0.215 0.000 0.951 33 D HN -0.095 8.085 8.370 -0.317 0.000 0.500 34 V N -1.536 118.175 119.914 -0.338 0.000 2.588 34 V HA 0.597 nan 4.120 nan 0.000 0.304 34 V C -1.821 174.194 176.094 -0.132 0.000 1.042 34 V CA -0.860 61.260 62.300 -0.301 0.000 0.877 34 V CB 2.588 34.055 31.823 -0.594 0.000 0.996 34 V HN -0.469 7.508 8.190 -0.355 0.000 0.425 35 I N 4.912 125.484 120.570 0.002 0.000 2.436 35 I HA 0.698 nan 4.170 nan 0.000 0.289 35 I C -2.151 174.114 176.117 0.248 0.000 1.010 35 I CA -1.355 60.035 61.300 0.152 0.000 1.098 35 I CB 2.860 40.957 38.000 0.162 0.000 1.266 35 I HN 0.357 8.566 8.210 -0.003 0.000 0.434 36 F N 8.771 128.791 119.950 0.116 0.000 2.444 36 F HA 0.705 nan 4.527 nan 0.000 0.342 36 F C -2.649 173.221 175.800 0.117 0.000 1.121 36 F CA -2.601 55.476 58.000 0.129 0.000 0.997 36 F CB 2.882 41.966 39.000 0.141 0.000 1.130 36 F HN 0.703 9.228 8.300 0.375 0.000 0.454 37 I N 7.864 128.209 120.570 -0.376 0.000 2.406 37 I HA 0.498 nan 4.170 nan 0.000 0.290 37 I C -2.683 173.062 176.117 -0.621 0.000 0.999 37 I CA -1.167 59.859 61.300 -0.457 0.000 1.124 37 I CB 2.473 40.171 38.000 -0.502 0.000 1.289 37 I HN 0.333 8.416 8.210 -0.211 0.000 0.441 38 Y N 9.057 128.972 120.300 -0.642 0.000 2.406 38 Y HA 0.453 nan 4.550 nan 0.000 0.340 38 Y C -2.957 172.836 175.900 -0.178 0.000 0.975 38 Y CA -2.021 55.795 58.100 -0.474 0.000 1.056 38 Y CB 4.260 42.412 38.460 -0.515 0.000 1.210 38 Y HN 0.439 8.539 8.280 -0.301 0.000 0.448 39 A N 6.264 128.610 122.820 -0.790 0.000 2.288 39 A HA 0.566 nan 4.320 nan 0.000 0.320 39 A C -2.197 175.083 177.584 -0.508 0.000 1.217 39 A CA -2.262 49.494 52.037 -0.468 0.000 0.840 39 A CB 2.341 21.100 19.000 -0.402 0.000 1.179 39 A HN 0.728 8.359 8.150 -0.864 0.000 0.504 40 R N 2.372 122.872 120.500 -0.000 0.000 2.652 40 R HA 0.441 nan 4.340 nan 0.000 0.271 40 R C 0.258 176.684 176.300 0.211 0.000 1.129 40 R CA -0.867 55.344 56.100 0.185 0.000 1.200 40 R CB 0.956 31.397 30.300 0.236 0.000 1.146 40 R HN 0.507 8.888 8.270 0.185 0.000 0.581 41 G N -2.249 106.687 108.800 0.228 0.000 2.588 41 G HA2 0.197 nan 3.960 nan 0.000 0.281 41 G HA3 0.197 nan 3.960 nan 0.000 0.281 41 G C -1.256 173.663 174.900 0.032 0.000 1.236 41 G CA -1.743 43.371 45.100 0.023 0.000 0.969 41 G HN 0.027 8.864 8.290 0.381 -0.318 0.504 42 S N -0.445 115.250 115.700 -0.009 0.000 2.549 42 S HA -0.236 nan 4.470 nan 0.000 0.286 42 S C 0.289 174.889 174.600 0.001 0.000 1.314 42 S CA 2.419 60.613 58.200 -0.009 0.000 1.062 42 S CB 0.269 63.472 63.200 0.004 0.000 0.865 42 S HN 0.198 8.476 8.310 -0.055 0.000 0.498 43 T N 2.274 116.807 114.554 -0.035 0.000 6.157 43 T HA -0.331 nan 4.350 nan 0.000 0.281 43 T C 0.015 174.712 174.700 -0.005 0.000 2.039 43 T CA 1.544 63.630 62.100 -0.023 0.000 3.312 43 T CB -1.268 67.603 68.868 0.004 0.000 1.589 43 T HN 0.493 8.688 8.240 -0.076 0.000 1.129 44 E N 0.328 120.531 120.200 0.006 0.000 2.345 44 E HA 0.139 nan 4.350 nan 0.000 0.259 44 E C 0.062 176.667 176.600 0.008 0.000 1.117 44 E CA -0.476 55.947 56.400 0.038 0.000 0.913 44 E CB 1.725 31.486 29.700 0.102 0.000 1.057 44 E HN -0.544 7.761 8.360 -0.015 0.046 0.432 45 T N -3.162 111.405 114.554 0.021 0.000 2.881 45 T HA 0.212 nan 4.350 nan 0.000 0.278 45 T C 0.165 174.875 174.700 0.017 0.000 0.982 45 T CA -1.547 60.557 62.100 0.007 0.000 0.989 45 T CB 1.376 70.248 68.868 0.007 0.000 1.058 45 T HN 0.085 8.346 8.240 0.036 0.000 0.529 46 G N 1.192 109.996 108.800 0.006 0.000 2.582 46 G HA2 -0.432 nan 3.960 nan 0.000 0.288 46 G HA3 -0.432 nan 3.960 nan 0.000 0.288 46 G C -0.536 174.377 174.900 0.022 0.000 1.247 46 G CA 1.855 46.963 45.100 0.013 0.000 0.972 46 G HN -0.033 8.255 8.290 -0.003 0.000 0.557 47 N N -0.510 118.218 118.700 0.047 0.000 2.159 47 N HA 0.177 nan 4.740 nan 0.000 0.217 47 N C 0.369 175.971 175.510 0.152 0.000 1.223 47 N CA -0.247 52.850 53.050 0.078 0.000 0.896 47 N CB 1.878 40.400 38.487 0.058 0.000 1.064 47 N HN 0.019 8.426 8.380 0.044 0.000 0.518 48 L N -2.348 118.967 121.223 0.152 0.000 2.672 48 L HA 0.242 nan 4.340 nan 0.000 0.236 48 L C 0.116 177.124 176.870 0.230 0.000 1.092 48 L CA 0.005 54.982 54.840 0.228 0.000 0.887 48 L CB 1.016 43.128 42.059 0.088 0.000 1.168 48 L HN 0.022 8.312 8.230 0.099 0.000 0.502 49 G N -1.360 107.527 108.800 0.146 0.000 2.564 49 G HA2 -0.467 nan 3.960 nan 0.000 0.273 49 G HA3 -0.467 nan 3.960 nan 0.000 0.273 49 G C -0.242 174.694 174.900 0.060 0.000 1.242 49 G CA 1.011 46.187 45.100 0.126 0.000 0.951 49 G HN -0.279 8.074 8.290 0.106 0.000 0.564 50 T N -3.273 111.305 114.554 0.039 0.000 3.014 50 T HA 0.033 nan 4.350 nan 0.000 0.263 50 T C 1.211 175.824 174.700 -0.145 0.000 1.078 50 T CA 2.065 64.134 62.100 -0.052 0.000 1.135 50 T CB 0.308 69.137 68.868 -0.065 0.000 0.895 50 T HN -0.248 8.441 8.240 0.094 -0.392 0.480 51 L N -0.455 120.646 121.223 -0.203 0.000 2.357 51 L HA 0.324 nan 4.340 nan 0.000 0.211 51 L C 1.678 178.328 176.870 -0.366 0.000 1.075 51 L CA 0.904 55.530 54.840 -0.357 0.000 0.830 51 L CB 0.050 41.733 42.059 -0.627 0.000 0.996 51 L HN -0.398 7.773 8.230 -0.099 0.000 0.467 52 G N -0.078 108.463 108.800 -0.433 0.000 2.476 52 G HA2 -0.209 nan 3.960 nan 0.000 0.218 52 G HA3 -0.209 nan 3.960 nan 0.000 0.218 52 G C -1.851 172.903 174.900 -0.242 0.000 1.164 52 G CA 3.313 48.038 45.100 -0.626 0.000 0.768 52 G HN -0.275 7.875 8.290 -0.233 0.000 0.560 53 P HA -0.160 nan 4.420 nan 0.000 0.216 53 P C 1.922 179.174 177.300 -0.079 0.000 1.150 53 P CA 3.008 66.065 63.100 -0.072 0.000 0.837 53 P CB -0.326 31.343 31.700 -0.052 0.000 0.786 54 S N -1.109 114.523 115.700 -0.112 0.000 2.368 54 S HA -0.282 nan 4.470 nan 0.000 0.225 54 S C 2.297 176.838 174.600 -0.098 0.000 1.030 54 S CA 3.710 61.849 58.200 -0.102 0.000 0.999 54 S CB -0.432 62.692 63.200 -0.127 0.000 0.844 54 S HN -0.599 7.628 8.310 -0.137 0.000 0.459 55 I N 1.156 121.652 120.570 -0.122 0.000 2.252 55 I HA -0.450 nan 4.170 nan 0.000 0.245 55 I C 1.270 177.312 176.117 -0.125 0.000 1.102 55 I CA 3.684 64.912 61.300 -0.120 0.000 1.385 55 I CB -0.225 37.700 38.000 -0.124 0.000 1.064 55 I HN -0.708 7.404 8.210 -0.162 0.000 0.414 56 A N -0.618 122.162 122.820 -0.066 0.000 1.902 56 A HA -0.368 nan 4.320 nan 0.000 0.217 56 A C 1.828 179.409 177.584 -0.005 0.000 1.181 56 A CA 3.557 55.594 52.037 -0.000 0.000 0.623 56 A CB -0.892 18.146 19.000 0.063 0.000 0.818 56 A HN 0.150 8.192 8.150 -0.066 0.068 0.443 57 S N -1.618 114.070 115.700 -0.021 0.000 2.402 57 S HA -0.423 nan 4.470 nan 0.000 0.229 57 S C 2.305 176.886 174.600 -0.031 0.000 1.021 57 S CA 3.451 61.641 58.200 -0.016 0.000 0.974 57 S CB -0.371 62.815 63.200 -0.024 0.000 0.800 57 S HN -0.036 8.253 8.310 -0.034 0.000 0.484 58 N N 2.835 121.504 118.700 -0.052 0.000 2.270 58 N HA -0.144 nan 4.740 nan 0.000 0.181 58 N C 2.146 177.601 175.510 -0.092 0.000 1.016 58 N CA 2.836 55.843 53.050 -0.072 0.000 0.870 58 N CB 0.044 38.488 38.487 -0.072 0.000 0.979 58 N HN -0.795 7.533 8.380 -0.058 0.017 0.431 59 L N 0.184 121.368 121.223 -0.065 0.000 2.056 59 L HA -0.401 nan 4.340 nan 0.000 0.207 59 L C 1.680 178.585 176.870 0.058 0.000 1.078 59 L CA 3.737 58.578 54.840 0.003 0.000 0.749 59 L CB -0.348 41.750 42.059 0.065 0.000 0.901 59 L HN 0.150 8.338 8.230 -0.070 0.000 0.433 60 E N -0.349 119.886 120.200 0.058 0.000 2.077 60 E HA -0.441 nan 4.350 nan 0.000 0.193 60 E C 2.853 179.458 176.600 0.008 0.000 0.989 60 E CA 3.434 59.877 56.400 0.071 0.000 0.800 60 E CB -0.338 29.398 29.700 0.061 0.000 0.746 60 E HN 0.033 8.418 8.360 0.042 0.000 0.452 61 S N 0.313 115.988 115.700 -0.042 0.000 2.383 61 S HA -0.327 nan 4.470 nan 0.000 0.229 61 S C 1.627 176.145 174.600 -0.138 0.000 1.030 61 S CA 2.894 61.051 58.200 -0.072 0.000 1.002 61 S CB -0.100 63.053 63.200 -0.077 0.000 0.829 61 S HN -0.046 8.241 8.310 -0.038 0.000 0.467 62 A N -0.556 122.102 122.820 -0.270 0.000 1.930 62 A HA -0.064 nan 4.320 nan 0.000 0.215 62 A C 1.104 178.370 177.584 -0.530 0.000 1.176 62 A CA 2.544 54.285 52.037 -0.493 0.000 0.632 62 A CB 0.346 18.849 19.000 -0.828 0.000 0.819 62 A HN -0.557 7.350 8.150 -0.258 0.088 0.445 63 F N -5.036 114.903 119.950 -0.019 0.000 2.678 63 F HA 0.060 nan 4.527 nan 0.000 0.305 63 F C -0.438 175.356 175.800 -0.010 0.000 1.090 63 F CA -1.097 56.892 58.000 -0.018 0.000 1.272 63 F CB 1.262 40.249 39.000 -0.022 0.000 1.060 63 F HN -0.168 8.015 8.300 -0.194 0.000 0.576 64 G N -0.472 108.398 108.800 0.116 0.000 2.755 64 G HA2 -0.324 nan 3.960 nan 0.000 0.686 64 G HA3 -0.324 nan 3.960 nan 0.000 0.686 64 G C 0.210 175.176 174.900 0.111 0.000 1.427 64 G CA -0.675 44.477 45.100 0.086 0.000 0.873 64 G HN -0.397 7.925 8.290 0.053 0.000 0.580 65 K N 0.882 121.336 120.400 0.090 0.000 2.057 65 K HA -0.270 nan 4.320 nan 0.000 0.207 65 K C 1.696 178.377 176.600 0.136 0.000 1.049 65 K CA 2.629 58.982 56.287 0.109 0.000 0.931 65 K CB -0.308 32.244 32.500 0.087 0.000 0.714 65 K HN 0.353 8.645 8.250 0.069 0.000 0.440 66 D N -3.199 117.266 120.400 0.108 0.000 2.363 66 D HA -0.011 nan 4.640 nan 0.000 0.226 66 D C 0.712 177.031 176.300 0.031 0.000 1.020 66 D CA 1.203 55.267 54.000 0.107 0.000 0.892 66 D CB -0.621 40.227 40.800 0.080 0.000 0.900 66 D HN 0.090 8.512 8.370 0.086 0.000 0.531 67 G N -2.261 106.565 108.800 0.044 0.000 2.744 67 G HA2 0.003 nan 3.960 nan 0.000 0.211 67 G HA3 0.003 nan 3.960 nan 0.000 0.211 67 G C -2.205 172.647 174.900 -0.080 0.000 1.146 67 G CA 0.303 45.398 45.100 -0.010 0.000 0.787 67 G HN -0.324 7.828 8.290 0.093 0.194 0.534 68 V N -1.637 118.291 119.914 0.022 0.000 2.760 68 V HA 0.634 nan 4.120 nan 0.000 0.309 68 V C -2.112 174.121 176.094 0.232 0.000 1.077 68 V CA -1.977 60.347 62.300 0.040 0.000 0.910 68 V CB 2.200 34.113 31.823 0.150 0.000 1.008 68 V HN -0.934 7.317 8.190 0.102 0.000 0.424 69 W N 7.822 129.159 121.300 0.060 0.000 2.429 69 W HA 0.400 nan 4.660 nan 0.000 0.314 69 W C -1.686 174.902 176.519 0.115 0.000 1.062 69 W CA -3.523 53.863 57.345 0.069 0.000 1.211 69 W CB 2.075 31.560 29.460 0.042 0.000 1.305 69 W HN 0.532 8.820 8.180 0.181 0.000 0.476 70 I N 3.386 124.145 120.570 0.315 0.000 2.377 70 I HA 0.582 nan 4.170 nan 0.000 0.293 70 I C -2.689 173.511 176.117 0.138 0.000 0.987 70 I CA -2.286 59.181 61.300 0.278 0.000 1.185 70 I CB 2.951 41.133 38.000 0.302 0.000 1.341 70 I HN 0.371 9.086 8.210 0.267 -0.346 0.455 71 Q N 8.181 128.028 119.800 0.079 0.000 2.290 71 Q HA 0.600 nan 4.340 nan 0.000 0.269 71 Q C -1.369 174.603 176.000 -0.048 0.000 1.016 71 Q CA -2.068 53.731 55.803 -0.007 0.000 0.754 71 Q CB 3.879 32.599 28.738 -0.031 0.000 1.247 71 Q HN 0.742 9.057 8.270 0.075 0.000 0.451 72 G N 3.283 112.081 108.800 -0.004 0.000 2.477 72 G HA2 0.553 nan 3.960 nan 0.000 0.304 72 G HA3 0.553 nan 3.960 nan 0.000 0.304 72 G C -1.830 173.061 174.900 -0.015 0.000 1.175 72 G CA -1.553 43.564 45.100 0.029 0.000 0.907 72 G HN 0.021 8.311 8.290 -0.001 0.000 0.509 73 V N 1.586 121.500 119.914 -0.001 0.000 2.353 73 V HA 0.155 nan 4.120 nan 0.000 0.264 73 V C -0.689 175.473 176.094 0.113 0.000 1.049 73 V CA 0.124 62.424 62.300 0.001 0.000 0.896 73 V CB -1.231 30.549 31.823 -0.072 0.000 1.025 73 V HN -0.238 7.968 8.190 0.027 0.000 0.475 74 G N 3.851 112.685 108.800 0.058 0.000 3.194 74 G HA2 0.322 nan 3.960 nan 0.000 0.160 74 G HA3 0.322 nan 3.960 nan 0.000 0.160 74 G C -0.553 174.377 174.900 0.051 0.000 1.267 74 G CA -0.660 44.470 45.100 0.051 0.000 0.962 74 G HN -0.425 7.874 8.290 0.016 0.000 0.612 75 G N 1.324 110.135 108.800 0.019 0.000 2.629 75 G HA2 -0.349 nan 3.960 nan 0.000 0.313 75 G HA3 -0.349 nan 3.960 nan 0.000 0.313 75 G C 0.124 175.041 174.900 0.029 0.000 1.217 75 G CA 0.774 45.883 45.100 0.017 0.000 0.994 75 G HN -0.161 8.133 8.290 0.007 0.000 0.549 76 A N 2.880 125.726 122.820 0.043 0.000 2.209 76 A HA -0.036 nan 4.320 nan 0.000 0.212 76 A C 0.065 177.714 177.584 0.108 0.000 1.158 76 A CA 0.695 52.764 52.037 0.053 0.000 0.742 76 A CB 0.502 19.530 19.000 0.046 0.000 0.790 76 A HN -0.190 8.292 8.150 0.036 -0.310 0.472 77 Y N -0.045 120.239 120.300 -0.026 0.000 2.556 77 Y HA -0.002 nan 4.550 nan 0.000 0.352 77 Y C -0.784 175.104 175.900 -0.021 0.000 1.006 77 Y CA -1.887 56.197 58.100 -0.027 0.000 1.277 77 Y CB -0.270 38.166 38.460 -0.041 0.000 1.136 77 Y HN -0.336 7.994 8.280 0.174 0.054 0.523 78 R N 8.162 128.538 120.500 -0.206 0.000 2.300 78 R HA -0.057 nan 4.340 nan 0.000 0.199 78 R C -0.984 175.057 176.300 -0.431 0.000 0.920 78 R CA -1.243 54.697 56.100 -0.268 0.000 1.046 78 R CB 0.178 30.411 30.300 -0.112 0.000 0.984 78 R HN -0.089 8.167 8.270 -0.023 0.000 0.493 79 A N -1.191 121.154 122.820 -0.791 0.000 2.687 79 A HA -0.267 nan 4.320 nan 0.000 0.299 79 A C -0.679 176.786 177.584 -0.198 0.000 1.497 79 A CA 0.581 52.261 52.037 -0.595 0.000 0.751 79 A CB -1.955 16.682 19.000 -0.605 0.000 1.048 79 A HN 0.075 7.635 8.150 -0.916 0.041 0.464 80 T N 1.047 115.536 114.554 -0.108 0.000 2.779 80 T HA 0.076 nan 4.350 nan 0.000 0.296 80 T C 1.113 175.804 174.700 -0.014 0.000 0.938 80 T CA 0.414 62.485 62.100 -0.049 0.000 1.119 80 T CB 0.476 69.327 68.868 -0.028 0.000 0.891 80 T HN -0.021 8.163 8.240 -0.093 0.000 0.526 81 L N 7.967 129.182 121.223 -0.014 0.000 2.051 81 L HA -0.288 nan 4.340 nan 0.000 0.214 81 L C 1.621 178.493 176.870 0.002 0.000 1.076 81 L CA 3.457 58.296 54.840 -0.002 0.000 0.758 81 L CB -0.374 41.684 42.059 -0.002 0.000 0.890 81 L HN 0.633 8.850 8.230 -0.022 0.000 0.433 82 G N -4.727 104.073 108.800 0.000 0.000 2.448 82 G HA2 -0.315 nan 3.960 nan 0.000 0.219 82 G HA3 -0.315 nan 3.960 nan 0.000 0.219 82 G C 1.240 176.144 174.900 0.007 0.000 1.127 82 G CA 1.828 46.929 45.100 0.001 0.000 0.766 82 G HN 0.265 8.553 8.290 -0.003 0.000 0.552 83 D N 1.550 121.960 120.400 0.017 0.000 2.350 83 D HA -0.117 nan 4.640 nan 0.000 0.216 83 D C 2.236 178.551 176.300 0.025 0.000 0.968 83 D CA 2.145 56.161 54.000 0.028 0.000 0.894 83 D CB -0.658 40.173 40.800 0.052 0.000 0.909 83 D HN -0.296 7.952 8.370 0.017 0.132 0.520 84 N N 0.202 118.913 118.700 0.018 0.000 2.272 84 N HA -0.307 nan 4.740 nan 0.000 0.185 84 N C 0.437 175.944 175.510 -0.005 0.000 1.014 84 N CA 2.791 55.844 53.050 0.006 0.000 0.870 84 N CB -0.207 38.275 38.487 -0.009 0.000 0.975 84 N HN -0.330 8.011 8.380 0.016 0.048 0.433 85 A N -3.040 119.778 122.820 -0.004 0.000 2.208 85 A HA -0.006 nan 4.320 nan 0.000 0.209 85 A C 0.374 177.955 177.584 -0.005 0.000 1.161 85 A CA 0.001 52.033 52.037 -0.008 0.000 0.782 85 A CB 0.262 19.258 19.000 -0.007 0.000 0.816 85 A HN -0.699 7.418 8.150 -0.001 0.033 0.477 86 L N -0.038 121.185 121.223 0.001 0.000 2.464 86 L HA 0.232 nan 4.340 nan 0.000 0.264 86 L C -0.640 176.228 176.870 -0.002 0.000 1.199 86 L CA -1.828 53.013 54.840 0.002 0.000 0.818 86 L CB -1.008 41.056 42.059 0.009 0.000 1.102 86 L HN -0.573 7.481 8.230 0.004 0.179 0.473 87 P HA -0.252 nan 4.420 nan 0.000 0.217 87 P C 1.074 178.370 177.300 -0.006 0.000 1.158 87 P CA 3.002 66.099 63.100 -0.006 0.000 0.887 87 P CB 0.068 31.766 31.700 -0.003 0.000 0.792 88 R N -6.218 114.281 120.500 -0.002 0.000 2.334 88 R HA 0.023 nan 4.340 nan 0.000 0.220 88 R C 0.399 176.699 176.300 0.001 0.000 0.917 88 R CA -0.416 55.684 56.100 -0.001 0.000 1.073 88 R CB -0.243 30.057 30.300 0.000 0.000 1.056 88 R HN 0.041 8.311 8.270 -0.000 0.000 0.506 89 G N -1.155 107.645 108.800 -0.001 0.000 2.159 89 G HA2 -0.297 nan 3.960 nan 0.000 0.256 89 G HA3 -0.297 nan 3.960 nan 0.000 0.256 89 G C -1.782 173.127 174.900 0.016 0.000 0.977 89 G CA 0.301 45.403 45.100 0.003 0.000 0.652 89 G HN 0.088 8.185 8.290 -0.003 0.192 0.531 90 T N -2.424 112.140 114.554 0.015 0.000 2.693 90 T HA 0.219 nan 4.350 nan 0.000 0.304 90 T C -1.934 172.783 174.700 0.028 0.000 1.471 90 T CA -1.619 60.500 62.100 0.033 0.000 0.993 90 T CB 2.427 71.292 68.868 -0.006 0.000 1.554 90 T HN -0.758 7.435 8.240 0.009 0.052 0.496 91 S N -0.505 115.224 115.700 0.049 0.000 2.601 91 S HA 0.397 nan 4.470 nan 0.000 0.271 91 S C 1.446 176.058 174.600 0.020 0.000 1.305 91 S CA -1.065 57.158 58.200 0.038 0.000 1.022 91 S CB 1.478 64.711 63.200 0.055 0.000 0.940 91 S HN 0.324 8.682 8.310 0.081 0.000 0.525 92 C N 2.521 121.829 119.300 0.014 0.000 2.432 92 C HA -0.162 nan 4.460 nan 0.000 0.280 92 C C 2.075 177.071 174.990 0.010 0.000 1.353 92 C CA 2.703 61.726 59.018 0.007 0.000 1.766 92 C CB -1.782 25.962 27.740 0.007 0.000 1.924 92 C HN 0.921 9.159 8.230 0.014 0.000 0.509 93 A N -0.027 122.806 122.820 0.021 0.000 1.930 93 A HA -0.197 nan 4.320 nan 0.000 0.217 93 A C 1.771 179.373 177.584 0.030 0.000 1.175 93 A CA 2.866 54.918 52.037 0.025 0.000 0.627 93 A CB -0.820 18.200 19.000 0.033 0.000 0.815 93 A HN 0.254 8.406 8.150 0.024 0.013 0.443 94 A N -1.517 121.330 122.820 0.045 0.000 1.930 94 A HA -0.267 nan 4.320 nan 0.000 0.217 94 A C 1.942 179.484 177.584 -0.070 0.000 1.175 94 A CA 2.816 54.866 52.037 0.022 0.000 0.627 94 A CB -0.731 18.299 19.000 0.049 0.000 0.815 94 A HN -0.336 7.847 8.150 0.055 0.000 0.443 95 I N -1.276 119.261 120.570 -0.054 0.000 2.226 95 I HA -0.596 nan 4.170 nan 0.000 0.245 95 I C 1.693 177.798 176.117 -0.020 0.000 1.100 95 I CA 4.068 65.339 61.300 -0.048 0.000 1.374 95 I CB -0.378 37.606 38.000 -0.026 0.000 1.057 95 I HN -0.600 7.510 8.210 -0.030 0.082 0.413 96 R N -0.458 120.037 120.500 -0.008 0.000 2.105 96 R HA -0.459 nan 4.340 nan 0.000 0.239 96 R C 2.042 178.340 176.300 -0.003 0.000 1.135 96 R CA 4.104 60.206 56.100 0.003 0.000 0.967 96 R CB -0.268 30.035 30.300 0.006 0.000 0.861 96 R HN -0.055 8.211 8.270 -0.006 0.000 0.442 97 E N -0.426 119.767 120.200 -0.012 0.000 2.072 97 E HA -0.269 nan 4.350 nan 0.000 0.191 97 E C 2.211 178.777 176.600 -0.057 0.000 0.985 97 E CA 2.734 59.121 56.400 -0.021 0.000 0.801 97 E CB -0.437 29.263 29.700 -0.000 0.000 0.750 97 E HN -0.449 7.808 8.360 -0.010 0.097 0.452 98 M N -0.108 119.441 119.600 -0.086 0.000 2.200 98 M HA -0.256 nan 4.480 nan 0.000 0.265 98 M C 1.974 178.245 176.300 -0.050 0.000 1.066 98 M CA 3.460 58.672 55.300 -0.146 0.000 1.127 98 M CB 0.143 32.643 32.600 -0.167 0.000 1.379 98 M HN -0.461 7.779 8.290 -0.085 0.000 0.420 99 L N -1.197 120.064 121.223 0.063 0.000 2.042 99 L HA -0.315 nan 4.340 nan 0.000 0.210 99 L C 2.051 178.985 176.870 0.107 0.000 1.076 99 L CA 2.700 57.632 54.840 0.153 0.000 0.749 99 L CB -0.769 41.339 42.059 0.082 0.000 0.893 99 L HN 0.471 8.717 8.230 0.027 0.000 0.432 100 G N -3.476 105.345 108.800 0.035 0.000 2.432 100 G HA2 -0.310 nan 3.960 nan 0.000 0.219 100 G HA3 -0.310 nan 3.960 nan 0.000 0.219 100 G C 0.952 175.852 174.900 -0.001 0.000 1.135 100 G CA 2.239 47.351 45.100 0.019 0.000 0.767 100 G HN 0.067 8.368 8.290 0.018 0.000 0.550 101 L N 0.925 122.107 121.223 -0.068 0.000 2.179 101 L HA -0.229 nan 4.340 nan 0.000 0.208 101 L C 1.857 178.671 176.870 -0.094 0.000 1.096 101 L CA 2.190 56.956 54.840 -0.122 0.000 0.779 101 L CB -0.061 41.856 42.059 -0.237 0.000 0.922 101 L HN -0.683 7.355 8.230 -0.095 0.135 0.443 102 F N -0.461 119.482 119.950 -0.011 0.000 2.146 102 F HA -0.442 nan 4.527 nan 0.000 0.298 102 F C 2.369 178.173 175.800 0.007 0.000 1.096 102 F CA 4.289 62.287 58.000 -0.004 0.000 1.275 102 F CB -0.788 38.200 39.000 -0.020 0.000 1.008 102 F HN -0.309 7.946 8.300 -0.074 0.000 0.480 103 Q N -1.175 118.734 119.800 0.182 0.000 2.050 103 Q HA -0.431 nan 4.340 nan 0.000 0.202 103 Q C 2.454 178.503 176.000 0.082 0.000 0.980 103 Q CA 3.625 59.493 55.803 0.108 0.000 0.840 103 Q CB -0.293 28.491 28.738 0.077 0.000 0.898 103 Q HN 0.078 8.457 8.270 0.181 0.000 0.424 104 Q N -0.372 119.465 119.800 0.062 0.000 2.112 104 Q HA -0.410 nan 4.340 nan 0.000 0.206 104 Q C 2.386 178.435 176.000 0.083 0.000 0.987 104 Q CA 3.099 58.934 55.803 0.055 0.000 0.858 104 Q CB -0.228 28.527 28.738 0.028 0.000 0.905 104 Q HN 0.077 8.377 8.270 0.051 0.000 0.420 105 A N -1.277 121.603 122.820 0.100 0.000 1.902 105 A HA -0.338 nan 4.320 nan 0.000 0.217 105 A C 2.036 179.687 177.584 0.112 0.000 1.181 105 A CA 3.055 55.171 52.037 0.131 0.000 0.623 105 A CB -0.815 18.272 19.000 0.146 0.000 0.818 105 A HN 0.235 8.437 8.150 0.088 0.000 0.443 106 N N -3.347 115.416 118.700 0.106 0.000 2.188 106 N HA -0.235 nan 4.740 nan 0.000 0.184 106 N C 1.892 177.437 175.510 0.059 0.000 1.018 106 N CA 2.782 55.878 53.050 0.077 0.000 0.858 106 N CB 0.297 38.828 38.487 0.074 0.000 0.989 106 N HN -0.230 8.223 8.380 0.121 0.000 0.426 107 T N 1.195 115.786 114.554 0.062 0.000 2.698 107 T HA -0.163 nan 4.350 nan 0.000 0.260 107 T C 1.149 175.884 174.700 0.059 0.000 1.044 107 T CA 2.838 64.969 62.100 0.052 0.000 1.149 107 T CB -0.002 68.894 68.868 0.048 0.000 0.864 107 T HN -0.249 8.032 8.240 0.068 0.000 0.419 108 K N 1.407 121.856 120.400 0.081 0.000 2.097 108 K HA -0.138 nan 4.320 nan 0.000 0.205 108 K C 0.346 177.007 176.600 0.102 0.000 1.050 108 K CA 2.502 58.852 56.287 0.106 0.000 0.938 108 K CB 1.114 33.704 32.500 0.149 0.000 0.718 108 K HN -0.029 8.272 8.250 0.085 0.000 0.442 109 c N 0.205 118.854 118.600 0.082 0.000 3.328 109 c HA 0.514 nan 4.570 nan 0.000 0.230 109 c C -1.653 172.441 174.090 0.006 0.000 1.232 109 c CA -2.611 53.731 56.329 0.022 0.000 1.431 109 c CB -1.868 40.622 42.510 -0.033 0.000 1.818 109 c HN -0.012 8.166 8.230 0.090 0.106 0.484 110 P HA -0.172 nan 4.420 nan 0.000 0.221 110 P C -0.376 176.919 177.300 -0.010 0.000 1.145 110 P CA 2.116 65.220 63.100 0.007 0.000 0.795 110 P CB 0.198 31.904 31.700 0.009 0.000 0.775 111 D N -1.576 118.807 120.400 -0.028 0.000 2.342 111 D HA 0.055 nan 4.640 nan 0.000 0.221 111 D C -1.090 175.174 176.300 -0.061 0.000 1.101 111 D CA -0.593 53.383 54.000 -0.040 0.000 0.837 111 D CB -0.249 40.525 40.800 -0.044 0.000 0.938 111 D HN 0.097 8.411 8.370 -0.034 0.036 0.508 112 A N -0.227 122.553 122.820 -0.066 0.000 2.302 112 A HA 0.324 nan 4.320 nan 0.000 0.285 112 A C -0.083 177.466 177.584 -0.059 0.000 1.105 112 A CA -0.470 51.509 52.037 -0.097 0.000 0.816 112 A CB 0.949 19.877 19.000 -0.119 0.000 1.067 112 A HN -0.539 7.521 8.150 -0.045 0.063 0.489 113 T N 3.562 118.067 114.554 -0.082 0.000 2.817 113 T HA 0.278 nan 4.350 nan 0.000 0.293 113 T C -0.675 174.019 174.700 -0.011 0.000 0.964 113 T CA 0.659 62.729 62.100 -0.049 0.000 1.085 113 T CB 0.389 69.206 68.868 -0.086 0.000 0.921 113 T HN 0.349 8.513 8.240 -0.128 0.000 0.502 114 L N 4.974 126.230 121.223 0.055 0.000 2.344 114 L HA 1.018 nan 4.340 nan 0.000 0.272 114 L C -1.327 175.647 176.870 0.173 0.000 1.035 114 L CA -1.096 53.825 54.840 0.135 0.000 0.807 114 L CB 1.617 43.796 42.059 0.200 0.000 1.237 114 L HN 0.345 8.607 8.230 0.052 0.000 0.442 115 I N -5.880 114.851 120.570 0.268 0.000 2.894 115 I HA 0.921 nan 4.170 nan 0.000 0.302 115 I C -2.259 174.152 176.117 0.489 0.000 1.188 115 I CA -1.731 59.778 61.300 0.348 0.000 1.014 115 I CB 3.732 41.925 38.000 0.322 0.000 1.242 115 I HN 0.481 8.869 8.210 0.298 0.000 0.430 116 A N 0.462 123.557 122.820 0.458 0.000 2.566 116 A HA 0.979 nan 4.320 nan 0.000 0.292 116 A C -2.172 175.655 177.584 0.405 0.000 1.112 116 A CA -1.685 50.544 52.037 0.320 0.000 0.707 116 A CB 3.636 22.804 19.000 0.279 0.000 1.302 116 A HN 0.293 8.694 8.150 0.418 0.000 0.409 117 G N -3.445 105.501 108.800 0.245 0.000 2.576 117 G HA2 0.701 nan 3.960 nan 0.000 0.290 117 G HA3 0.701 nan 3.960 nan 0.000 0.290 117 G C -2.728 172.195 174.900 0.038 0.000 1.442 117 G CA -0.015 45.304 45.100 0.365 0.000 0.792 117 G HN -0.185 8.107 8.290 0.003 0.000 0.491 118 G N -2.713 106.135 108.800 0.080 0.000 2.673 118 G HA2 0.640 nan 3.960 nan 0.000 0.292 118 G HA3 0.640 nan 3.960 nan 0.000 0.292 118 G C -3.565 171.480 174.900 0.241 0.000 1.450 118 G CA 0.198 45.200 45.100 -0.163 0.000 0.837 118 G HN -0.119 8.323 8.290 0.253 0.000 0.505 119 Y N 2.748 123.064 120.300 0.028 0.000 2.376 119 Y HA 0.674 nan 4.550 nan 0.000 0.340 119 Y C -1.210 174.761 175.900 0.119 0.000 0.965 119 Y CA -3.155 55.035 58.100 0.150 0.000 1.078 119 Y CB 2.925 41.457 38.460 0.120 0.000 1.193 119 Y HN -0.017 8.265 8.280 0.003 0.000 0.452 120 S N 6.718 122.293 115.700 -0.208 0.000 4.140 120 S HA -0.621 nan 4.470 nan 0.000 0.618 120 S C 0.668 175.251 174.600 -0.028 0.000 1.896 120 S CA 2.412 60.497 58.200 -0.192 0.000 4.240 120 S CB -0.483 62.325 63.200 -0.653 0.000 0.208 120 S HN 0.627 8.983 8.310 0.076 0.000 0.487 121 Q N 3.274 123.061 119.800 -0.022 0.000 2.181 121 Q HA -0.249 nan 4.340 nan 0.000 0.205 121 Q C 1.952 177.975 176.000 0.038 0.000 0.980 121 Q CA 2.670 58.503 55.803 0.051 0.000 0.862 121 Q CB -0.150 28.658 28.738 0.117 0.000 0.905 121 Q HN 0.578 8.810 8.270 -0.064 0.000 0.429 122 G N -2.790 106.030 108.800 0.034 0.000 2.443 122 G HA2 -0.250 nan 3.960 nan 0.000 0.219 122 G HA3 -0.250 nan 3.960 nan 0.000 0.219 122 G C 0.302 175.143 174.900 -0.099 0.000 1.131 122 G CA 1.347 46.398 45.100 -0.082 0.000 0.775 122 G HN 0.143 8.438 8.290 0.036 0.016 0.547 123 A N 1.763 124.585 122.820 0.004 0.000 1.929 123 A HA -0.102 nan 4.320 nan 0.000 0.216 123 A C 1.587 179.214 177.584 0.072 0.000 1.176 123 A CA 2.737 54.790 52.037 0.025 0.000 0.628 123 A CB -0.693 18.391 19.000 0.139 0.000 0.816 123 A HN -0.281 7.659 8.150 0.036 0.232 0.444 124 A N -0.765 122.141 122.820 0.143 0.000 1.930 124 A HA -0.215 nan 4.320 nan 0.000 0.217 124 A C 1.704 179.303 177.584 0.025 0.000 1.175 124 A CA 2.834 54.961 52.037 0.149 0.000 0.627 124 A CB -0.677 18.372 19.000 0.082 0.000 0.815 124 A HN -0.542 7.603 8.150 0.118 0.076 0.443 125 L N -0.807 120.373 121.223 -0.072 0.000 2.017 125 L HA -0.362 nan 4.340 nan 0.000 0.208 125 L C 1.616 178.409 176.870 -0.128 0.000 1.073 125 L CA 2.764 57.503 54.840 -0.168 0.000 0.745 125 L CB -0.742 41.072 42.059 -0.408 0.000 0.894 125 L HN 0.278 8.359 8.230 -0.068 0.107 0.432 126 A N -1.828 120.916 122.820 -0.127 0.000 1.902 126 A HA -0.394 nan 4.320 nan 0.000 0.217 126 A C 1.850 179.385 177.584 -0.081 0.000 1.181 126 A CA 3.184 55.169 52.037 -0.086 0.000 0.623 126 A CB -1.042 17.894 19.000 -0.106 0.000 0.818 126 A HN 0.149 8.105 8.150 -0.145 0.107 0.443 127 A N -2.157 120.617 122.820 -0.076 0.000 1.902 127 A HA -0.292 nan 4.320 nan 0.000 0.217 127 A C 1.885 179.457 177.584 -0.021 0.000 1.181 127 A CA 2.881 54.889 52.037 -0.049 0.000 0.623 127 A CB -0.658 18.400 19.000 0.097 0.000 0.818 127 A HN 0.071 8.184 8.150 -0.061 0.000 0.443 128 A N -2.150 120.668 122.820 -0.004 0.000 1.902 128 A HA -0.302 nan 4.320 nan 0.000 0.217 128 A C 2.240 179.811 177.584 -0.021 0.000 1.181 128 A CA 3.023 55.056 52.037 -0.008 0.000 0.623 128 A CB -0.706 18.287 19.000 -0.012 0.000 0.818 128 A HN 0.296 8.448 8.150 0.004 0.000 0.443 129 S N -0.368 115.320 115.700 -0.019 0.000 2.355 129 S HA -0.320 nan 4.470 nan 0.000 0.222 129 S C 2.064 176.633 174.600 -0.052 0.000 1.031 129 S CA 4.464 62.674 58.200 0.016 0.000 0.993 129 S CB -0.037 63.236 63.200 0.122 0.000 0.859 129 S HN -0.148 8.146 8.310 -0.027 0.000 0.453 130 I N 1.394 121.886 120.570 -0.130 0.000 2.315 130 I HA -0.512 nan 4.170 nan 0.000 0.248 130 I C 1.268 177.288 176.117 -0.162 0.000 1.117 130 I CA 4.125 65.260 61.300 -0.274 0.000 1.404 130 I CB -0.117 37.638 38.000 -0.409 0.000 1.071 130 I HN -0.153 7.998 8.210 -0.098 0.000 0.419 131 E N 0.685 120.832 120.200 -0.087 0.000 2.085 131 E HA -0.393 nan 4.350 nan 0.000 0.194 131 E C 2.461 179.040 176.600 -0.035 0.000 0.994 131 E CA 3.521 59.898 56.400 -0.037 0.000 0.801 131 E CB -0.188 29.506 29.700 -0.011 0.000 0.743 131 E HN -0.263 8.049 8.360 -0.080 0.000 0.453 132 D N -1.673 118.705 120.400 -0.037 0.000 2.347 132 D HA -0.075 nan 4.640 nan 0.000 0.213 132 D C 0.908 177.187 176.300 -0.035 0.000 0.985 132 D CA 0.687 54.672 54.000 -0.026 0.000 0.879 132 D CB 0.167 40.960 40.800 -0.012 0.000 0.919 132 D HN -0.541 7.805 8.370 -0.040 0.000 0.526 133 L N 1.450 122.630 121.223 -0.071 0.000 2.485 133 L HA -0.198 nan 4.340 nan 0.000 0.275 133 L C -1.215 175.616 176.870 -0.064 0.000 1.207 133 L CA -0.096 54.689 54.840 -0.092 0.000 0.855 133 L CB 0.864 42.791 42.059 -0.220 0.000 1.114 133 L HN -0.687 7.321 8.230 -0.096 0.164 0.485 134 D N 2.752 123.127 120.400 -0.043 0.000 2.533 134 D HA -0.119 nan 4.640 nan 0.000 0.236 134 D C 1.151 177.428 176.300 -0.038 0.000 1.137 134 D CA 0.966 54.949 54.000 -0.028 0.000 0.867 134 D CB 1.048 41.840 40.800 -0.013 0.000 1.170 134 D HN -0.192 8.158 8.370 -0.032 0.000 0.474 135 S N 7.266 122.952 115.700 -0.024 0.000 2.387 135 S HA -0.355 nan 4.470 nan 0.000 0.230 135 S C 1.286 175.876 174.600 -0.017 0.000 1.035 135 S CA 3.557 61.746 58.200 -0.018 0.000 1.014 135 S CB -0.014 63.181 63.200 -0.009 0.000 0.836 135 S HN 0.518 8.817 8.310 -0.018 0.000 0.466 136 A N -0.450 122.361 122.820 -0.014 0.000 2.015 136 A HA -0.121 nan 4.320 nan 0.000 0.219 136 A C 1.445 179.021 177.584 -0.013 0.000 1.163 136 A CA 2.454 54.485 52.037 -0.010 0.000 0.646 136 A CB -0.569 18.429 19.000 -0.005 0.000 0.806 136 A HN -0.563 7.855 8.150 -0.012 -0.276 0.448 137 I N -2.806 117.749 120.570 -0.026 0.000 2.400 137 I HA -0.270 nan 4.170 nan 0.000 0.248 137 I C 2.097 178.162 176.117 -0.087 0.000 1.109 137 I CA 2.448 63.725 61.300 -0.038 0.000 1.425 137 I CB 0.143 38.123 38.000 -0.034 0.000 1.094 137 I HN -0.759 7.558 8.210 -0.028 -0.123 0.425 138 R N 1.008 121.437 120.500 -0.120 0.000 2.103 138 R HA -0.426 nan 4.340 nan 0.000 0.242 138 R C 2.256 178.561 176.300 0.009 0.000 1.142 138 R CA 3.850 59.875 56.100 -0.125 0.000 0.960 138 R CB -0.274 29.982 30.300 -0.072 0.000 0.858 138 R HN 0.179 8.384 8.270 -0.107 0.000 0.439 139 D N -1.677 118.730 120.400 0.011 0.000 2.350 139 D HA -0.076 nan 4.640 nan 0.000 0.216 139 D C 1.330 177.644 176.300 0.024 0.000 0.968 139 D CA 2.474 56.488 54.000 0.025 0.000 0.894 139 D CB -0.731 40.070 40.800 0.002 0.000 0.909 139 D HN -0.191 8.169 8.370 -0.009 0.005 0.520 140 K N -1.267 119.144 120.400 0.018 0.000 2.426 140 K HA -0.002 nan 4.320 nan 0.000 0.193 140 K C -0.293 176.340 176.600 0.054 0.000 1.028 140 K CA 0.210 56.512 56.287 0.025 0.000 1.047 140 K CB 0.601 33.114 32.500 0.021 0.000 0.821 140 K HN -0.357 7.725 8.250 0.000 0.168 0.513 141 I N 1.004 121.624 120.570 0.082 0.000 2.329 141 I HA -0.093 nan 4.170 nan 0.000 0.295 141 I C 0.073 176.307 176.117 0.196 0.000 1.109 141 I CA -0.133 61.252 61.300 0.141 0.000 1.297 141 I CB -0.923 37.129 38.000 0.088 0.000 1.433 141 I HN -0.323 7.761 8.210 0.072 0.169 0.509 142 A N 8.474 131.366 122.820 0.121 0.000 2.067 142 A HA -0.083 nan 4.320 nan 0.000 0.219 142 A C -0.926 176.703 177.584 0.074 0.000 1.158 142 A CA 1.761 53.836 52.037 0.062 0.000 0.661 142 A CB 0.251 19.255 19.000 0.007 0.000 0.801 142 A HN 0.575 8.786 8.150 0.102 0.000 0.452 143 G N -6.362 102.546 108.800 0.181 0.000 2.733 143 G HA2 0.162 nan 3.960 nan 0.000 0.297 143 G HA3 0.162 nan 3.960 nan 0.000 0.297 143 G C -2.635 172.493 174.900 0.381 0.000 1.452 143 G CA -0.192 45.045 45.100 0.229 0.000 0.940 143 G HN -0.758 7.633 8.290 0.225 0.034 0.547 144 T N 3.636 118.481 114.554 0.486 0.000 2.921 144 T HA 0.746 nan 4.350 nan 0.000 0.297 144 T C -1.454 173.403 174.700 0.263 0.000 1.013 144 T CA -0.355 61.937 62.100 0.320 0.000 0.990 144 T CB 2.680 71.612 68.868 0.106 0.000 1.023 144 T HN 0.320 8.935 8.240 0.624 0.000 0.447 145 V N 1.339 121.384 119.914 0.219 0.000 2.513 145 V HA 1.103 nan 4.120 nan 0.000 0.299 145 V C -2.042 173.991 176.094 -0.102 0.000 1.035 145 V CA -2.763 59.552 62.300 0.026 0.000 0.889 145 V CB 1.236 33.115 31.823 0.093 0.000 0.988 145 V HN 0.462 8.838 8.190 0.311 0.000 0.440 146 L N 3.251 124.321 121.223 -0.256 0.000 2.381 146 L HA 0.789 nan 4.340 nan 0.000 0.274 146 L C -1.331 175.431 176.870 -0.181 0.000 0.988 146 L CA -1.187 53.533 54.840 -0.200 0.000 0.824 146 L CB 2.779 44.608 42.059 -0.383 0.000 1.263 146 L HN 0.307 8.360 8.230 -0.295 0.000 0.410 147 F N 0.642 120.636 119.950 0.073 0.000 2.469 147 F HA 0.544 nan 4.527 nan 0.000 0.332 147 F C 0.510 176.207 175.800 -0.171 0.000 1.103 147 F CA -1.632 56.259 58.000 -0.181 0.000 0.979 147 F CB 1.338 40.136 39.000 -0.337 0.000 1.137 147 F HN 0.636 9.176 8.300 0.401 0.000 0.463 148 G N 3.068 111.767 108.800 -0.169 0.000 2.366 148 G HA2 -0.540 nan 3.960 nan 0.000 0.299 148 G HA3 -0.540 nan 3.960 nan 0.000 0.299 148 G C -1.057 174.037 174.900 0.323 0.000 1.020 148 G CA 0.625 45.874 45.100 0.248 0.000 1.026 148 G HN 0.673 8.756 8.290 -0.344 0.000 0.512 149 Y N 1.237 121.602 120.300 0.109 0.000 2.697 149 Y HA -0.157 nan 4.550 nan 0.000 0.349 149 Y C 0.218 176.154 175.900 0.059 0.000 1.120 149 Y CA -2.117 56.023 58.100 0.067 0.000 1.468 149 Y CB -0.044 38.436 38.460 0.033 0.000 1.182 149 Y HN -0.681 7.801 8.280 0.337 0.000 0.525 150 T N 4.008 118.602 114.554 0.068 0.000 3.007 150 T HA -0.184 nan 4.350 nan 0.000 0.270 150 T C 0.049 174.603 174.700 -0.243 0.000 1.107 150 T CA 1.687 63.743 62.100 -0.072 0.000 1.118 150 T CB -0.427 68.428 68.868 -0.023 0.000 0.889 150 T HN 0.098 8.456 8.240 0.196 0.000 0.506 151 K N -1.875 118.185 120.400 -0.567 0.000 2.498 151 K HA 0.246 nan 4.320 nan 0.000 0.207 151 K C -0.188 175.887 176.600 -0.875 0.000 1.033 151 K CA -1.412 54.516 56.287 -0.599 0.000 1.138 151 K CB -1.038 31.220 32.500 -0.404 0.000 0.860 151 K HN -0.364 7.426 8.250 -0.712 0.033 0.490 152 N N 1.572 119.761 118.700 -0.852 0.000 2.069 152 N HA -0.319 nan 4.740 nan 0.000 0.191 152 N C 0.898 176.288 175.510 -0.201 0.000 1.031 152 N CA 4.108 56.874 53.050 -0.473 0.000 0.852 152 N CB 0.016 38.423 38.487 -0.134 0.000 1.018 152 N HN -0.329 7.584 8.380 -0.648 0.078 0.423 153 L N -1.527 119.605 121.223 -0.152 0.000 2.072 153 L HA -0.235 nan 4.340 nan 0.000 0.205 153 L C 2.252 179.073 176.870 -0.082 0.000 1.079 153 L CA 3.322 58.113 54.840 -0.081 0.000 0.752 153 L CB -0.338 41.685 42.059 -0.059 0.000 0.906 153 L HN 0.124 8.255 8.230 -0.166 0.000 0.436 154 Q N -1.061 118.673 119.800 -0.111 0.000 2.124 154 Q HA -0.321 nan 4.340 nan 0.000 0.202 154 Q C 1.097 177.061 176.000 -0.060 0.000 0.977 154 Q CA 3.144 58.899 55.803 -0.081 0.000 0.850 154 Q CB -0.379 28.305 28.738 -0.090 0.000 0.901 154 Q HN 0.236 8.418 8.270 -0.148 0.000 0.429 155 N N -3.706 114.946 118.700 -0.080 0.000 2.230 155 N HA 0.139 nan 4.740 nan 0.000 0.202 155 N C -1.448 174.076 175.510 0.024 0.000 1.119 155 N CA -0.500 52.545 53.050 -0.008 0.000 0.851 155 N CB 0.423 38.938 38.487 0.047 0.000 0.990 155 N HN -0.293 7.976 8.380 -0.155 0.018 0.497 156 R N -3.078 117.421 120.500 -0.002 0.000 3.333 156 R HA -0.413 nan 4.340 nan 0.000 0.256 156 R C 0.331 176.660 176.300 0.049 0.000 1.010 156 R CA 0.403 56.512 56.100 0.016 0.000 0.680 156 R CB -3.100 27.208 30.300 0.014 0.000 1.102 156 R HN -0.102 7.954 8.270 -0.034 0.194 0.440 157 G N -4.302 104.550 108.800 0.087 0.000 2.168 157 G HA2 -0.418 nan 3.960 nan 0.000 0.257 157 G HA3 -0.418 nan 3.960 nan 0.000 0.257 157 G C -0.612 174.389 174.900 0.168 0.000 0.997 157 G CA 0.472 45.661 45.100 0.148 0.000 0.708 157 G HN 0.471 8.790 8.290 0.049 0.000 0.520 158 R N -1.871 118.744 120.500 0.192 0.000 2.892 158 R HA 0.373 nan 4.340 nan 0.000 0.265 158 R C -1.667 174.751 176.300 0.197 0.000 1.025 158 R CA -2.711 53.478 56.100 0.149 0.000 0.982 158 R CB 2.641 33.000 30.300 0.099 0.000 1.185 158 R HN -0.543 7.683 8.270 0.185 0.155 0.484 159 I N 1.880 122.535 120.570 0.143 0.000 2.321 159 I HA 0.290 nan 4.170 nan 0.000 0.291 159 I C -1.967 174.226 176.117 0.127 0.000 0.998 159 I CA -3.522 57.846 61.300 0.114 0.000 1.227 159 I CB 1.206 39.228 38.000 0.036 0.000 1.368 159 I HN 0.463 8.764 8.210 0.153 0.000 0.466 160 P HA -0.089 nan 4.420 nan 0.000 0.262 160 P C -1.199 176.147 177.300 0.076 0.000 1.182 160 P CA 1.145 64.288 63.100 0.072 0.000 0.761 160 P CB 0.004 31.733 31.700 0.050 0.000 0.795 161 N N -3.722 115.023 118.700 0.073 0.000 2.850 161 N HA -0.434 nan 4.740 nan 0.000 0.249 161 N C -1.944 173.647 175.510 0.135 0.000 1.060 161 N CA 1.460 54.553 53.050 0.071 0.000 0.825 161 N CB -1.200 37.315 38.487 0.046 0.000 1.132 161 N HN 0.300 8.719 8.380 0.064 0.000 0.564 162 Y N 0.086 120.375 120.300 -0.019 0.000 2.477 162 Y HA 0.324 nan 4.550 nan 0.000 0.347 162 Y C -2.679 173.216 175.900 -0.009 0.000 0.981 162 Y CA -2.696 55.391 58.100 -0.023 0.000 1.033 162 Y CB 2.937 41.377 38.460 -0.033 0.000 1.245 162 Y HN -0.622 7.733 8.280 0.184 0.036 0.455 163 P HA 0.058 nan 4.420 nan 0.000 0.271 163 P C -0.505 176.664 177.300 -0.219 0.000 1.216 163 P CA -0.270 62.660 63.100 -0.283 0.000 0.776 163 P CB 1.074 32.596 31.700 -0.296 0.000 0.881 164 A N 3.882 126.649 122.820 -0.087 0.000 1.940 164 A HA -0.252 nan 4.320 nan 0.000 0.219 164 A C 2.091 179.661 177.584 -0.023 0.000 1.176 164 A CA 3.014 55.029 52.037 -0.036 0.000 0.631 164 A CB -0.783 18.204 19.000 -0.021 0.000 0.814 164 A HN 0.453 8.561 8.150 -0.070 0.000 0.446 165 D N -4.716 115.662 120.400 -0.036 0.000 2.310 165 D HA -0.229 nan 4.640 nan 0.000 0.212 165 D C 1.394 177.750 176.300 0.094 0.000 0.965 165 D CA 2.364 56.377 54.000 0.021 0.000 0.879 165 D CB -0.911 39.882 40.800 -0.011 0.000 0.921 165 D HN 0.448 8.780 8.370 -0.063 0.000 0.510 166 R N -2.389 118.109 120.500 -0.003 0.000 2.317 166 R HA 0.150 nan 4.340 nan 0.000 0.208 166 R C -0.772 175.751 176.300 0.371 0.000 0.914 166 R CA -0.014 56.132 56.100 0.077 0.000 1.060 166 R CB 0.665 30.802 30.300 -0.271 0.000 1.015 166 R HN -0.671 7.371 8.270 -0.134 0.148 0.498 167 T N 0.832 115.537 114.554 0.253 0.000 2.824 167 T HA 0.461 nan 4.350 nan 0.000 0.280 167 T C -1.458 173.117 174.700 -0.209 0.000 0.995 167 T CA -0.496 61.699 62.100 0.158 0.000 1.009 167 T CB 1.336 70.261 68.868 0.095 0.000 0.955 167 T HN -0.568 7.586 8.240 0.146 0.173 0.452 168 K N 6.163 126.261 120.400 -0.504 0.000 2.463 168 K HA 0.358 nan 4.320 nan 0.000 0.255 168 K C -2.085 174.126 176.600 -0.648 0.000 0.942 168 K CA -1.014 54.754 56.287 -0.865 0.000 0.814 168 K CB 3.224 34.769 32.500 -1.593 0.000 1.122 168 K HN 0.539 8.618 8.250 -0.285 0.000 0.425 169 V N 5.379 124.956 119.914 -0.562 0.000 2.483 169 V HA 0.626 nan 4.120 nan 0.000 0.295 169 V C -0.646 175.156 176.094 -0.486 0.000 1.035 169 V CA -1.042 61.036 62.300 -0.369 0.000 0.896 169 V CB 1.208 32.964 31.823 -0.112 0.000 0.986 169 V HN 0.105 7.944 8.190 -0.585 0.000 0.447 170 F N 6.455 126.323 119.950 -0.137 0.000 2.347 170 F HA 0.316 nan 4.527 nan 0.000 0.366 170 F C -1.593 174.307 175.800 0.166 0.000 1.107 170 F CA -1.460 56.555 58.000 0.024 0.000 1.058 170 F CB 2.021 41.041 39.000 0.032 0.000 1.236 170 F HN 0.791 9.082 8.300 -0.014 0.000 0.456 171 c N 5.725 124.557 118.600 0.387 0.000 2.383 171 c HA 0.326 nan 4.570 nan 0.000 0.330 171 c C -1.131 173.191 174.090 0.386 0.000 1.168 171 c CA -1.301 55.275 56.329 0.412 0.000 1.374 171 c CB 1.193 43.850 42.510 0.244 0.000 2.014 171 c HN 0.435 8.834 8.230 0.282 0.000 0.439 172 N N 6.610 125.580 118.700 0.449 0.000 2.508 172 N HA 0.060 nan 4.740 nan 0.000 0.264 172 N C 0.275 175.876 175.510 0.151 0.000 1.216 172 N CA 0.095 53.271 53.050 0.210 0.000 0.943 172 N CB 1.380 39.875 38.487 0.012 0.000 1.113 172 N HN 0.448 9.241 8.380 0.689 0.000 0.447 173 T N 1.361 115.974 114.554 0.098 0.000 2.867 173 T HA -0.097 nan 4.350 nan 0.000 0.297 173 T C 0.975 175.714 174.700 0.065 0.000 0.989 173 T CA 2.271 64.416 62.100 0.074 0.000 1.159 173 T CB -0.067 68.832 68.868 0.053 0.000 0.928 173 T HN 0.351 8.642 8.240 0.085 0.000 0.538 174 G N 7.319 116.158 108.800 0.066 0.000 2.175 174 G HA2 -0.351 nan 3.960 nan 0.000 0.244 174 G HA3 -0.351 nan 3.960 nan 0.000 0.244 174 G C -1.315 173.633 174.900 0.080 0.000 0.982 174 G CA -0.336 44.798 45.100 0.058 0.000 0.641 174 G HN 0.421 8.752 8.290 0.069 0.000 0.527 175 D N 1.458 121.930 120.400 0.120 0.000 2.393 175 D HA 0.156 nan 4.640 nan 0.000 0.232 175 D C 0.719 177.090 176.300 0.119 0.000 1.192 175 D CA -1.395 52.710 54.000 0.174 0.000 0.882 175 D CB -0.219 40.776 40.800 0.325 0.000 1.038 175 D HN -0.451 7.925 8.370 0.127 0.071 0.499 176 L N 5.316 126.576 121.223 0.063 0.000 2.265 176 L HA -0.280 nan 4.340 nan 0.000 0.215 176 L C 1.323 178.191 176.870 -0.003 0.000 1.117 176 L CA 2.262 57.115 54.840 0.022 0.000 0.782 176 L CB -0.198 41.862 42.059 0.002 0.000 0.914 176 L HN 0.109 8.376 8.230 0.061 0.000 0.441 177 V N -5.133 114.767 119.914 -0.024 0.000 2.970 177 V HA -0.153 nan 4.120 nan 0.000 0.260 177 V C 1.749 177.840 176.094 -0.005 0.000 1.100 177 V CA 2.588 64.856 62.300 -0.053 0.000 1.122 177 V CB -1.255 30.485 31.823 -0.139 0.000 0.721 177 V HN -0.457 7.932 8.190 -0.010 -0.205 0.483 178 c N -1.131 117.504 118.600 0.058 0.000 2.562 178 c HA -0.012 nan 4.570 nan 0.000 0.266 178 c C 0.471 174.568 174.090 0.012 0.000 1.382 178 c CA 1.390 57.751 56.329 0.054 0.000 1.742 178 c CB -1.494 41.094 42.510 0.130 0.000 1.812 178 c HN -0.285 7.978 8.230 0.098 0.025 0.559 179 T N -0.219 114.339 114.554 0.006 0.000 3.228 179 T HA 0.191 nan 4.350 nan 0.000 0.278 179 T C 0.413 175.101 174.700 -0.020 0.000 1.014 179 T CA -0.202 61.896 62.100 -0.002 0.000 0.904 179 T CB -0.029 68.850 68.868 0.019 0.000 1.110 179 T HN -0.444 7.620 8.240 0.011 0.183 0.541 180 G N 0.843 109.620 108.800 -0.038 0.000 2.176 180 G HA2 -0.341 nan 3.960 nan 0.000 0.232 180 G HA3 -0.341 nan 3.960 nan 0.000 0.232 180 G C -0.933 173.943 174.900 -0.041 0.000 0.986 180 G CA -0.105 44.967 45.100 -0.046 0.000 0.643 180 G HN -0.361 7.833 8.290 -0.047 0.068 0.522 181 S N -0.040 115.637 115.700 -0.038 0.000 2.745 181 S HA 0.291 nan 4.470 nan 0.000 0.292 181 S C 0.176 174.743 174.600 -0.056 0.000 1.133 181 S CA -1.769 56.408 58.200 -0.039 0.000 0.998 181 S CB 1.240 64.423 63.200 -0.028 0.000 1.087 181 S HN -0.499 7.743 8.310 -0.034 0.047 0.551 182 L N 0.906 122.096 121.223 -0.055 0.000 3.014 182 L HA 0.239 nan 4.340 nan 0.000 0.263 182 L C -0.402 176.423 176.870 -0.075 0.000 1.207 182 L CA -0.662 54.134 54.840 -0.072 0.000 1.017 182 L CB 0.489 42.515 42.059 -0.054 0.000 1.360 182 L HN 0.241 8.445 8.230 -0.043 0.000 0.560 183 I N 1.308 121.842 120.570 -0.061 0.000 2.529 183 I HA -0.080 nan 4.170 nan 0.000 0.284 183 I C -0.136 175.938 176.117 -0.071 0.000 1.082 183 I CA -0.270 61.002 61.300 -0.047 0.000 1.406 183 I CB 0.170 38.156 38.000 -0.024 0.000 1.405 183 I HN -0.546 7.575 8.210 -0.052 0.058 0.548 184 V N 6.341 126.225 119.914 -0.049 0.000 2.348 184 V HA 0.101 nan 4.120 nan 0.000 0.270 184 V C -1.058 175.056 176.094 0.034 0.000 1.037 184 V CA -0.281 62.001 62.300 -0.030 0.000 0.872 184 V CB 0.237 32.073 31.823 0.021 0.000 1.002 184 V HN 0.182 8.357 8.190 -0.026 0.000 0.464 185 A N 7.565 130.422 122.820 0.062 0.000 2.344 185 A HA 0.420 nan 4.320 nan 0.000 0.307 185 A C -0.233 177.412 177.584 0.103 0.000 1.151 185 A CA -1.183 50.895 52.037 0.067 0.000 0.842 185 A CB 1.984 21.015 19.000 0.052 0.000 1.350 185 A HN 0.050 8.245 8.150 0.076 0.000 0.459 186 A N -1.092 121.770 122.820 0.071 0.000 1.940 186 A HA -0.132 nan 4.320 nan 0.000 0.219 186 A C -0.551 177.068 177.584 0.057 0.000 1.176 186 A CA 3.870 55.944 52.037 0.062 0.000 0.631 186 A CB -2.312 16.707 19.000 0.032 0.000 0.814 186 A HN 0.690 8.871 8.150 0.053 0.000 0.446 187 P HA -0.210 nan 4.420 nan 0.000 0.221 187 P C 1.239 178.551 177.300 0.020 0.000 1.145 187 P CA 2.437 65.537 63.100 0.000 0.000 0.795 187 P CB -0.335 31.382 31.700 0.028 0.000 0.775 188 H N -1.101 118.025 119.070 0.093 0.000 2.491 188 H HA -0.162 nan 4.556 nan 0.000 0.290 188 H C 0.822 176.355 175.328 0.342 0.000 1.050 188 H CA 2.501 58.722 56.048 0.288 0.000 1.309 188 H CB 0.074 29.983 29.762 0.246 0.000 1.392 188 H HN -0.482 7.911 8.280 0.262 0.045 0.554 189 L N -3.207 118.093 121.223 0.127 0.000 2.741 189 L HA 0.097 nan 4.340 nan 0.000 0.237 189 L C -0.532 176.295 176.870 -0.070 0.000 1.178 189 L CA -0.879 54.000 54.840 0.066 0.000 0.973 189 L CB -0.481 41.629 42.059 0.086 0.000 1.255 189 L HN -0.518 7.618 8.230 0.118 0.164 0.498 190 A N -1.608 121.075 122.820 -0.227 0.000 2.749 190 A HA 0.344 nan 4.320 nan 0.000 0.299 190 A C -0.348 176.981 177.584 -0.425 0.000 1.105 190 A CA 0.067 51.935 52.037 -0.280 0.000 0.987 190 A CB 0.060 18.921 19.000 -0.232 0.000 1.180 190 A HN -0.828 7.046 8.150 -0.322 0.083 0.528 191 Y N -2.618 117.597 120.300 -0.142 0.000 2.457 191 Y HA 0.009 nan 4.550 nan 0.000 0.263 191 Y C 1.307 177.039 175.900 -0.281 0.000 1.164 191 Y CA -0.535 57.458 58.100 -0.179 0.000 1.274 191 Y CB -0.192 38.120 38.460 -0.247 0.000 1.097 191 Y HN -0.080 8.087 8.280 -0.188 0.000 0.523 192 G N 1.277 109.978 108.800 -0.165 0.000 2.553 192 G HA2 -0.367 nan 3.960 nan 0.000 0.218 192 G HA3 -0.367 nan 3.960 nan 0.000 0.218 192 G C -1.231 173.595 174.900 -0.124 0.000 1.195 192 G CA 2.639 47.639 45.100 -0.166 0.000 0.779 192 G HN 0.630 8.768 8.290 -0.168 0.051 0.577 193 P HA -0.194 nan 4.420 nan 0.000 0.215 193 P C 0.922 178.189 177.300 -0.054 0.000 1.153 193 P CA 2.607 65.674 63.100 -0.055 0.000 0.853 193 P CB -0.341 31.339 31.700 -0.033 0.000 0.788 194 D N -2.768 117.595 120.400 -0.061 0.000 2.117 194 D HA -0.293 nan 4.640 nan 0.000 0.197 194 D C 1.779 178.004 176.300 -0.125 0.000 0.987 194 D CA 3.297 57.204 54.000 -0.154 0.000 0.829 194 D CB -0.778 39.858 40.800 -0.273 0.000 0.961 194 D HN -0.004 8.345 8.370 -0.036 0.000 0.460 195 A N -1.609 121.143 122.820 -0.113 0.000 2.067 195 A HA -0.160 nan 4.320 nan 0.000 0.219 195 A C 0.938 178.475 177.584 -0.078 0.000 1.158 195 A CA 2.133 54.101 52.037 -0.115 0.000 0.661 195 A CB -0.441 18.333 19.000 -0.378 0.000 0.801 195 A HN -0.199 7.849 8.150 -0.171 0.000 0.452 196 R N -3.586 116.867 120.500 -0.079 0.000 2.210 196 R HA -0.041 nan 4.340 nan 0.000 0.203 196 R C 0.797 177.079 176.300 -0.030 0.000 1.010 196 R CA 1.559 57.624 56.100 -0.058 0.000 1.008 196 R CB 0.540 30.806 30.300 -0.057 0.000 0.923 196 R HN -0.506 7.576 8.270 -0.090 0.134 0.469 197 G N -1.811 106.981 108.800 -0.013 0.000 2.451 197 G HA2 0.437 nan 3.960 nan 0.000 0.188 197 G HA3 0.437 nan 3.960 nan 0.000 0.188 197 G C -1.941 172.994 174.900 0.058 0.000 1.512 197 G CA 0.406 45.516 45.100 0.016 0.000 0.679 197 G HN -0.400 7.766 8.290 -0.026 0.108 0.640 198 P HA 0.023 nan 4.420 nan 0.000 0.220 198 P C 0.907 178.392 177.300 0.308 0.000 1.152 198 P CA 1.937 65.167 63.100 0.218 0.000 0.812 198 P CB -0.113 31.783 31.700 0.326 0.000 0.792 199 A N -1.187 121.733 122.820 0.167 0.000 1.873 199 A HA -0.045 nan 4.320 nan 0.000 0.215 199 A C -0.940 176.784 177.584 0.234 0.000 1.186 199 A CA 4.788 56.978 52.037 0.255 0.000 0.616 199 A CB -2.638 16.425 19.000 0.106 0.000 0.823 199 A HN 0.287 8.427 8.150 -0.016 0.000 0.442 200 P HA -0.247 nan 4.420 nan 0.000 0.218 200 P C 1.620 178.963 177.300 0.071 0.000 1.149 200 P CA 2.794 65.922 63.100 0.046 0.000 0.817 200 P CB -0.689 30.999 31.700 -0.020 0.000 0.785 201 E N -1.122 119.141 120.200 0.106 0.000 2.077 201 E HA -0.314 nan 4.350 nan 0.000 0.193 201 E C 2.146 178.831 176.600 0.142 0.000 0.989 201 E CA 3.334 59.792 56.400 0.098 0.000 0.800 201 E CB -0.220 29.547 29.700 0.111 0.000 0.746 201 E HN -0.442 7.891 8.360 0.122 0.100 0.452 202 F N 1.197 121.197 119.950 0.084 0.000 2.102 202 F HA -0.331 nan 4.527 nan 0.000 0.298 202 F C 1.584 177.430 175.800 0.077 0.000 1.105 202 F CA 3.557 61.605 58.000 0.080 0.000 1.239 202 F CB 0.142 39.204 39.000 0.104 0.000 0.991 202 F HN -0.130 8.395 8.300 0.374 0.000 0.474 203 L N -1.385 119.908 121.223 0.117 0.000 2.046 203 L HA -0.489 nan 4.340 nan 0.000 0.208 203 L C 2.184 179.063 176.870 0.015 0.000 1.077 203 L CA 3.508 58.362 54.840 0.022 0.000 0.747 203 L CB -0.302 41.807 42.059 0.083 0.000 0.896 203 L HN -0.377 8.024 8.230 0.286 0.000 0.432 204 I N -1.304 119.295 120.570 0.049 0.000 2.252 204 I HA -0.611 nan 4.170 nan 0.000 0.245 204 I C 1.961 178.096 176.117 0.030 0.000 1.102 204 I CA 4.550 65.902 61.300 0.086 0.000 1.385 204 I CB -0.357 37.595 38.000 -0.079 0.000 1.064 204 I HN 0.210 8.444 8.210 0.040 0.000 0.414 205 E N 0.293 120.462 120.200 -0.052 0.000 2.077 205 E HA -0.403 nan 4.350 nan 0.000 0.193 205 E C 2.696 179.223 176.600 -0.122 0.000 0.989 205 E CA 3.509 59.861 56.400 -0.079 0.000 0.800 205 E CB -0.264 29.378 29.700 -0.096 0.000 0.746 205 E HN -0.233 8.093 8.360 -0.057 0.000 0.452 206 K N -1.387 118.868 120.400 -0.242 0.000 2.148 206 K HA -0.168 nan 4.320 nan 0.000 0.204 206 K C 2.736 179.276 176.600 -0.101 0.000 1.050 206 K CA 2.210 58.352 56.287 -0.242 0.000 0.942 206 K CB -0.383 31.858 32.500 -0.431 0.000 0.724 206 K HN -0.213 7.833 8.250 -0.340 0.000 0.446 207 V N 0.318 120.212 119.914 -0.033 0.000 2.307 207 V HA -0.379 nan 4.120 nan 0.000 0.245 207 V C 1.974 178.083 176.094 0.025 0.000 1.045 207 V CA 4.394 66.696 62.300 0.003 0.000 1.024 207 V CB -0.609 31.240 31.823 0.043 0.000 0.651 207 V HN 0.051 8.227 8.190 -0.023 0.000 0.449 208 R N -0.997 119.543 120.500 0.067 0.000 2.152 208 R HA -0.312 nan 4.340 nan 0.000 0.232 208 R C 2.143 178.446 176.300 0.005 0.000 1.117 208 R CA 2.885 59.017 56.100 0.052 0.000 0.981 208 R CB -0.368 29.962 30.300 0.049 0.000 0.870 208 R HN 0.243 8.568 8.270 0.091 0.000 0.451 209 A N -1.023 121.785 122.820 -0.021 0.000 1.933 209 A HA -0.148 nan 4.320 nan 0.000 0.218 209 A C 1.131 178.698 177.584 -0.027 0.000 1.175 209 A CA 2.586 54.604 52.037 -0.032 0.000 0.628 209 A CB 0.021 18.988 19.000 -0.054 0.000 0.814 209 A HN -0.019 8.093 8.150 -0.033 0.018 0.444 210 V N -8.134 111.763 119.914 -0.029 0.000 3.263 210 V HA 0.200 nan 4.120 nan 0.000 0.248 210 V C 0.676 176.756 176.094 -0.023 0.000 1.145 210 V CA -0.011 62.272 62.300 -0.027 0.000 1.107 210 V CB 0.976 32.780 31.823 -0.032 0.000 0.797 210 V HN -0.579 7.583 8.190 -0.031 0.010 0.467 211 R N -1.974 118.515 120.500 -0.019 0.000 2.252 211 R HA -0.193 nan 4.340 nan 0.000 0.253 211 R C -0.116 176.162 176.300 -0.037 0.000 0.643 211 R CA 0.449 56.540 56.100 -0.015 0.000 1.646 211 R CB -0.167 30.124 30.300 -0.015 0.000 1.298 211 R HN 0.613 8.873 8.270 -0.017 0.000 0.491 212 G N -1.779 106.975 108.800 -0.076 0.000 1.954 212 G HA2 -0.181 nan 3.960 nan 0.000 0.169 212 G HA3 -0.181 nan 3.960 nan 0.000 0.169 212 G C -2.155 172.679 174.900 -0.110 0.000 1.013 212 G CA -0.204 44.822 45.100 -0.123 0.000 1.258 212 G HN -0.172 8.075 8.290 -0.073 0.000 0.442 213 S N 0.000 115.645 115.700 -0.091 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 213 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 213 S HN 0.000 8.263 8.310 -0.079 0.000 0.517