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 2rbd_1_A DATA FIRST_RESID 7 DATA SEQUENCE NPQDEPLHYG EVFSTWTYLS TNNGLINGYR SFINHTGDED LKNLIDEAIQ DATA SEQUENCE AXQDENHQLE ELLRSNGVGL PPAPPDRPAA RLDDIPVGAR FNDPEISATI DATA SEQUENCE SXDVAKGLVT CSQIIGQSIR EDVALXFSQF HXAKVQFGGK XLKLNKNKGW DATA SEQUENCE LIPPPLHSD 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.513 175.510 0.005 0.000 1.280 7 N CA 0.000 53.052 53.050 0.003 0.000 0.885 7 N CB 0.000 38.489 38.487 0.004 0.000 1.341 8 P HA -0.106 nan 4.420 nan 0.000 0.216 8 P C 0.549 177.853 177.300 0.005 0.000 1.150 8 P CA 1.340 64.442 63.100 0.004 0.000 0.837 8 P CB 0.328 32.028 31.700 -0.000 0.000 0.786 9 Q N -1.121 118.681 119.800 0.003 0.000 2.482 9 Q HA 0.027 4.367 4.340 -0.000 0.000 0.209 9 Q C 1.718 177.722 176.000 0.007 0.000 0.961 9 Q CA 1.223 57.028 55.803 0.004 0.000 0.945 9 Q CB -0.697 28.042 28.738 0.001 0.000 1.012 9 Q HN 0.428 nan 8.270 nan 0.000 0.515 10 D N 0.626 121.031 120.400 0.008 0.000 2.339 10 D HA 0.024 4.664 4.640 -0.000 0.000 0.217 10 D C -0.003 176.305 176.300 0.014 0.000 1.050 10 D CA 0.083 54.090 54.000 0.010 0.000 0.856 10 D CB 0.100 40.905 40.800 0.008 0.000 0.922 10 D HN 0.345 nan 8.370 nan 0.000 0.518 11 E N 1.033 121.242 120.200 0.016 0.000 2.242 11 E HA 0.421 4.771 4.350 -0.000 0.000 0.275 11 E C -2.424 174.193 176.600 0.028 0.000 1.002 11 E CA -1.912 54.502 56.400 0.023 0.000 0.841 11 E CB 1.689 31.404 29.700 0.025 0.000 1.109 11 E HN 0.206 nan 8.360 nan 0.000 0.394 12 P HA 0.045 nan 4.420 nan 0.000 0.271 12 P C -0.443 176.890 177.300 0.055 0.000 1.216 12 P CA -0.107 63.022 63.100 0.047 0.000 0.776 12 P CB 0.618 32.353 31.700 0.059 0.000 0.881 13 L N 3.073 124.322 121.223 0.044 0.000 2.483 13 L HA 0.087 4.427 4.340 -0.000 0.000 0.276 13 L C 1.529 178.460 176.870 0.102 0.000 1.213 13 L CA -0.241 54.611 54.840 0.020 0.000 0.843 13 L CB -0.416 41.640 42.059 -0.005 0.000 1.107 13 L HN 0.609 nan 8.230 nan 0.000 0.487 14 H N -0.119 119.007 119.070 0.093 0.000 2.509 14 H HA 0.149 4.705 4.556 -0.000 0.000 0.359 14 H C 0.395 175.854 175.328 0.218 0.000 1.253 14 H CA -0.610 55.518 56.048 0.133 0.000 1.373 14 H CB 0.384 30.189 29.762 0.073 0.000 1.555 14 H HN 0.380 nan 8.280 nan 0.000 0.586 15 Y N 1.327 121.778 120.300 0.253 0.000 2.207 15 Y HA -0.114 4.436 4.550 -0.000 0.000 0.287 15 Y C 2.688 178.712 175.900 0.208 0.000 1.156 15 Y CA 1.965 60.161 58.100 0.160 0.000 1.182 15 Y CB -0.873 37.641 38.460 0.089 0.000 0.979 15 Y HN 0.934 nan 8.280 nan 0.000 0.521 16 G N -0.678 108.453 108.800 0.553 0.000 2.402 16 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 16 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 16 G C 1.566 176.552 174.900 0.143 0.000 1.162 16 G CA 0.854 46.185 45.100 0.384 0.000 0.777 16 G HN 0.406 nan 8.290 nan 0.000 0.539 17 E N -0.117 119.951 120.200 -0.220 0.000 2.085 17 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 17 E C 2.742 179.317 176.600 -0.041 0.000 0.994 17 E CA 1.090 57.341 56.400 -0.248 0.000 0.801 17 E CB -0.141 29.284 29.700 -0.459 0.000 0.743 17 E HN 0.290 nan 8.360 nan 0.000 0.453 18 V N 0.826 120.749 119.914 0.016 0.000 2.261 18 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 18 V C 2.003 178.175 176.094 0.130 0.000 1.047 18 V CA 1.874 64.211 62.300 0.061 0.000 1.015 18 V CB -0.498 31.329 31.823 0.008 0.000 0.642 18 V HN 0.250 nan 8.190 nan 0.000 0.446 19 F N 1.830 121.788 119.950 0.014 0.000 2.134 19 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 19 F C 2.732 178.628 175.800 0.159 0.000 1.097 19 F CA 1.772 59.803 58.000 0.052 0.000 1.264 19 F CB -0.407 38.599 39.000 0.011 0.000 1.001 19 F HN 0.248 nan 8.300 nan 0.000 0.479 20 S N -1.308 114.459 115.700 0.111 0.000 2.368 20 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 20 S C 1.968 176.572 174.600 0.007 0.000 1.029 20 S CA 1.573 59.777 58.200 0.006 0.000 0.988 20 S CB -1.181 62.015 63.200 -0.006 0.000 0.838 20 S HN 0.413 nan 8.310 nan 0.000 0.462 21 T N 0.602 115.191 114.554 0.058 0.000 2.708 21 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 21 T C 1.179 176.004 174.700 0.208 0.000 1.037 21 T CA 1.397 63.607 62.100 0.184 0.000 1.146 21 T CB -0.612 68.366 68.868 0.182 0.000 0.865 21 T HN 0.685 nan 8.240 nan 0.000 0.435 22 W N 1.768 123.043 121.300 -0.041 0.000 2.335 22 W HA -0.205 4.455 4.660 -0.000 0.000 0.311 22 W C 2.339 178.777 176.519 -0.135 0.000 1.213 22 W CA 1.672 58.967 57.345 -0.082 0.000 1.274 22 W CB -0.629 28.758 29.460 -0.121 0.000 1.148 22 W HN 0.113 nan 8.180 nan 0.000 0.498 23 T N -0.408 114.170 114.554 0.041 0.000 2.746 23 T HA -0.299 4.051 4.350 -0.000 0.000 0.267 23 T C 1.318 175.954 174.700 -0.108 0.000 1.039 23 T CA 1.703 63.721 62.100 -0.136 0.000 1.142 23 T CB -0.853 67.833 68.868 -0.304 0.000 0.866 23 T HN 0.302 nan 8.240 nan 0.000 0.444 24 Y N 1.502 121.749 120.300 -0.090 0.000 2.145 24 Y HA -0.126 4.424 4.550 -0.000 0.000 0.286 24 Y C 2.159 178.013 175.900 -0.077 0.000 1.145 24 Y CA 1.007 59.102 58.100 -0.008 0.000 1.148 24 Y CB -0.475 38.099 38.460 0.189 0.000 0.981 24 Y HN 0.095 nan 8.280 nan 0.000 0.507 25 L N -0.406 120.865 121.223 0.080 0.000 2.012 25 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 25 L C 2.370 179.064 176.870 -0.294 0.000 1.073 25 L CA 2.263 57.047 54.840 -0.093 0.000 0.748 25 L CB -1.254 40.738 42.059 -0.112 0.000 0.891 25 L HN 0.177 nan 8.230 nan 0.000 0.431 26 S N -0.843 114.583 115.700 -0.457 0.000 2.365 26 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 26 S C 1.802 176.193 174.600 -0.348 0.000 1.039 26 S CA 1.909 59.810 58.200 -0.498 0.000 1.033 26 S CB -0.727 62.066 63.200 -0.679 0.000 0.887 26 S HN 0.640 nan 8.310 nan 0.000 0.447 27 T N 2.727 117.090 114.554 -0.319 0.000 2.684 27 T HA -0.110 4.239 4.350 -0.000 0.000 0.267 27 T C 1.751 176.237 174.700 -0.356 0.000 1.036 27 T CA 1.442 63.358 62.100 -0.306 0.000 1.148 27 T CB -0.573 68.112 68.868 -0.305 0.000 0.863 27 T HN 0.281 nan 8.240 nan 0.000 0.436 28 N N 1.507 119.969 118.700 -0.397 0.000 2.069 28 N HA -0.074 4.666 4.740 -0.000 0.000 0.191 28 N C 1.815 177.129 175.510 -0.327 0.000 1.031 28 N CA 0.937 53.758 53.050 -0.381 0.000 0.852 28 N CB -0.606 37.684 38.487 -0.328 0.000 1.018 28 N HN 0.304 nan 8.380 nan 0.000 0.423 29 N N 0.226 118.756 118.700 -0.283 0.000 2.104 29 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 29 N C 1.763 177.123 175.510 -0.251 0.000 1.024 29 N CA 1.341 54.244 53.050 -0.245 0.000 0.853 29 N CB -0.780 37.568 38.487 -0.230 0.000 1.008 29 N HN 0.344 nan 8.380 nan 0.000 0.424 30 G N 1.006 109.647 108.800 -0.265 0.000 2.402 30 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 30 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 30 G C 1.680 176.387 174.900 -0.322 0.000 1.162 30 G CA 0.260 45.208 45.100 -0.253 0.000 0.777 30 G HN 0.225 nan 8.290 nan 0.000 0.539 31 L N 0.047 121.021 121.223 -0.414 0.000 2.093 31 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 31 L C 2.818 179.234 176.870 -0.757 0.000 1.085 31 L CA 0.439 54.875 54.840 -0.672 0.000 0.755 31 L CB -0.350 41.237 42.059 -0.787 0.000 0.904 31 L HN 0.183 nan 8.230 nan 0.000 0.435 32 I N 0.388 120.662 120.570 -0.493 0.000 2.163 32 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 32 I C 2.390 178.370 176.117 -0.229 0.000 1.085 32 I CA 1.763 62.870 61.300 -0.322 0.000 1.347 32 I CB -0.383 37.479 38.000 -0.231 0.000 1.044 32 I HN 0.379 nan 8.210 nan 0.000 0.408 33 N N 1.132 119.694 118.700 -0.230 0.000 2.084 33 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 33 N C 1.893 177.277 175.510 -0.210 0.000 1.030 33 N CA 1.903 54.846 53.050 -0.179 0.000 0.849 33 N CB -0.479 37.909 38.487 -0.166 0.000 1.012 33 N HN 0.273 nan 8.380 nan 0.000 0.423 34 G N -1.187 107.433 108.800 -0.301 0.000 2.418 34 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 34 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 34 G C 1.055 175.667 174.900 -0.480 0.000 1.158 34 G CA 0.779 45.604 45.100 -0.458 0.000 0.771 34 G HN 0.320 nan 8.290 nan 0.000 0.545 35 Y N 0.786 120.837 120.300 -0.416 0.000 2.242 35 Y HA 0.079 4.629 4.550 -0.000 0.000 0.291 35 Y C 2.928 178.781 175.900 -0.077 0.000 1.137 35 Y CA 0.440 58.428 58.100 -0.186 0.000 1.181 35 Y CB -0.583 37.841 38.460 -0.060 0.000 0.989 35 Y HN 0.123 nan 8.280 nan 0.000 0.527 36 R N -0.817 119.714 120.500 0.053 0.000 2.096 36 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 36 R C 2.642 178.973 176.300 0.052 0.000 1.127 36 R CA 1.395 57.519 56.100 0.040 0.000 0.968 36 R CB -0.422 29.874 30.300 -0.006 0.000 0.861 36 R HN 0.145 nan 8.270 nan 0.000 0.440 37 S N 0.019 115.713 115.700 -0.010 0.000 2.368 37 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 37 S C 1.622 176.379 174.600 0.262 0.000 1.029 37 S CA 0.908 59.152 58.200 0.073 0.000 0.988 37 S CB -0.147 63.026 63.200 -0.044 0.000 0.838 37 S HN 0.182 nan 8.310 nan 0.000 0.462 38 F N 2.193 122.171 119.950 0.046 0.000 2.202 38 F HA -0.034 4.492 4.527 -0.000 0.000 0.301 38 F C 2.170 178.018 175.800 0.080 0.000 1.082 38 F CA 0.061 58.066 58.000 0.008 0.000 1.313 38 F CB -0.921 38.005 39.000 -0.124 0.000 1.024 38 F HN 0.238 nan 8.300 nan 0.000 0.495 39 I N 0.159 120.881 120.570 0.254 0.000 2.194 39 I HA -0.327 3.842 4.170 -0.000 0.000 0.246 39 I C 1.959 178.168 176.117 0.153 0.000 1.093 39 I CA 1.394 62.791 61.300 0.162 0.000 1.355 39 I CB -1.024 37.044 38.000 0.114 0.000 1.046 39 I HN 0.180 nan 8.210 nan 0.000 0.413 40 N N -0.073 118.732 118.700 0.175 0.000 2.381 40 N HA -0.144 4.596 4.740 -0.000 0.000 0.182 40 N C 1.661 177.221 175.510 0.085 0.000 1.025 40 N CA 0.912 54.029 53.050 0.111 0.000 0.888 40 N CB -0.273 38.264 38.487 0.083 0.000 0.965 40 N HN 0.539 nan 8.380 nan 0.000 0.438 41 H N -1.139 118.009 119.070 0.130 0.000 2.563 41 H HA 0.088 4.644 4.556 -0.000 0.000 0.264 41 H C 0.345 175.710 175.328 0.062 0.000 0.957 41 H CA 0.357 56.480 56.048 0.126 0.000 1.173 41 H CB 0.696 30.597 29.762 0.232 0.000 1.420 41 H HN 0.002 nan 8.280 nan 0.000 0.551 42 T N -0.768 113.878 114.554 0.153 0.000 2.902 42 T HA 0.362 4.712 4.350 -0.000 0.000 0.283 42 T C 1.311 176.048 174.700 0.060 0.000 1.009 42 T CA -0.290 61.854 62.100 0.072 0.000 1.051 42 T CB 1.784 70.675 68.868 0.038 0.000 0.999 42 T HN 0.293 nan 8.240 nan 0.000 0.474 43 G N 2.234 111.065 108.800 0.051 0.000 2.556 43 G HA2 0.089 4.049 3.960 -0.000 0.000 0.209 43 G HA3 0.089 4.049 3.960 -0.000 0.000 0.209 43 G C 0.525 175.468 174.900 0.072 0.000 1.159 43 G CA -0.078 45.055 45.100 0.055 0.000 0.828 43 G HN 0.759 nan 8.290 nan 0.000 0.553 44 D N 0.708 121.171 120.400 0.106 0.000 2.401 44 D HA 0.025 4.665 4.640 -0.000 0.000 0.254 44 D C 1.058 177.418 176.300 0.100 0.000 1.192 44 D CA -0.054 54.027 54.000 0.135 0.000 0.885 44 D CB 1.415 42.379 40.800 0.273 0.000 1.147 44 D HN 0.133 nan 8.370 nan 0.000 0.478 45 E N 3.063 123.303 120.200 0.067 0.000 2.150 45 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 45 E C 0.943 177.572 176.600 0.048 0.000 0.985 45 E CA 1.311 57.741 56.400 0.050 0.000 0.814 45 E CB 0.180 29.899 29.700 0.032 0.000 0.752 45 E HN 0.484 nan 8.360 nan 0.000 0.466 46 D N -0.115 120.311 120.400 0.043 0.000 2.117 46 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 46 D C 1.924 178.258 176.300 0.056 0.000 0.982 46 D CA 0.766 54.782 54.000 0.026 0.000 0.828 46 D CB -0.204 40.586 40.800 -0.018 0.000 0.967 46 D HN 0.227 nan 8.370 nan 0.000 0.464 47 L N 1.588 122.877 121.223 0.111 0.000 2.056 47 L HA -0.110 4.229 4.340 -0.000 0.000 0.207 47 L C 1.927 178.848 176.870 0.085 0.000 1.078 47 L CA 1.692 56.611 54.840 0.132 0.000 0.749 47 L CB -0.348 41.839 42.059 0.212 0.000 0.901 47 L HN -0.192 nan 8.230 nan 0.000 0.433 48 K N -0.324 120.123 120.400 0.078 0.000 2.063 48 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 48 K C 1.901 178.544 176.600 0.072 0.000 1.048 48 K CA 1.446 57.775 56.287 0.070 0.000 0.928 48 K CB -0.399 32.140 32.500 0.064 0.000 0.713 48 K HN 0.418 nan 8.250 nan 0.000 0.442 49 N N 1.206 119.946 118.700 0.066 0.000 2.120 49 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 49 N C 1.904 177.474 175.510 0.100 0.000 1.024 49 N CA 0.968 54.059 53.050 0.067 0.000 0.852 49 N CB -0.244 38.272 38.487 0.049 0.000 1.003 49 N HN 0.145 nan 8.380 nan 0.000 0.424 50 L N 0.477 121.768 121.223 0.113 0.000 2.156 50 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 50 L C 2.052 179.087 176.870 0.275 0.000 1.095 50 L CA 0.543 55.505 54.840 0.203 0.000 0.770 50 L CB -0.218 41.904 42.059 0.104 0.000 0.914 50 L HN 0.098 nan 8.230 nan 0.000 0.439 51 I N -0.419 120.242 120.570 0.151 0.000 2.179 51 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 51 I C 2.069 178.261 176.117 0.124 0.000 1.088 51 I CA 1.141 62.505 61.300 0.106 0.000 1.357 51 I CB -0.404 37.628 38.000 0.054 0.000 1.051 51 I HN 0.236 nan 8.210 nan 0.000 0.409 52 D N 0.618 121.079 120.400 0.102 0.000 2.123 52 D HA -0.232 4.408 4.640 -0.000 0.000 0.196 52 D C 2.033 178.368 176.300 0.058 0.000 0.992 52 D CA 1.261 55.305 54.000 0.073 0.000 0.833 52 D CB -0.154 40.682 40.800 0.060 0.000 0.954 52 D HN 0.425 nan 8.370 nan 0.000 0.455 53 E N 0.359 120.615 120.200 0.093 0.000 2.077 53 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 53 E C 1.988 178.548 176.600 -0.067 0.000 0.989 53 E CA 1.009 57.455 56.400 0.075 0.000 0.800 53 E CB 0.029 29.859 29.700 0.216 0.000 0.746 53 E HN 0.157 nan 8.360 nan 0.000 0.452 54 A N 1.120 123.860 122.820 -0.132 0.000 1.883 54 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 54 A C 2.165 179.650 177.584 -0.165 0.000 1.186 54 A CA 1.469 53.282 52.037 -0.372 0.000 0.624 54 A CB -0.687 18.187 19.000 -0.210 0.000 0.822 54 A HN 0.343 nan 8.150 nan 0.000 0.444 55 I N -0.775 119.781 120.570 -0.022 0.000 2.163 55 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 55 I C 2.779 178.841 176.117 -0.092 0.000 1.085 55 I CA 1.920 63.192 61.300 -0.048 0.000 1.347 55 I CB -0.273 37.731 38.000 0.008 0.000 1.044 55 I HN 0.419 nan 8.210 nan 0.000 0.408 56 Q N 1.610 121.366 119.800 -0.074 0.000 2.119 56 Q HA 0.005 4.344 4.340 -0.000 0.000 0.201 56 Q C 1.224 177.156 176.000 -0.113 0.000 0.972 56 Q CA 1.334 57.091 55.803 -0.077 0.000 0.847 56 Q CB -0.292 28.418 28.738 -0.048 0.000 0.903 56 Q HN 0.499 nan 8.270 nan 0.000 0.433 60 D N 1.434 121.772 120.400 -0.105 0.000 2.117 60 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 60 D C 1.523 177.774 176.300 -0.081 0.000 0.982 60 D CA 1.581 55.532 54.000 -0.081 0.000 0.828 60 D CB 0.350 41.093 40.800 -0.095 0.000 0.967 60 D HN 0.241 nan 8.370 nan 0.000 0.464 61 E N -0.237 119.815 120.200 -0.247 0.000 2.058 61 E HA -0.201 4.148 4.350 -0.000 0.000 0.194 61 E C 1.914 178.448 176.600 -0.110 0.000 0.997 61 E CA 0.966 57.101 56.400 -0.441 0.000 0.801 61 E CB -0.111 29.070 29.700 -0.864 0.000 0.746 61 E HN 0.308 nan 8.360 nan 0.000 0.450 62 N N 0.279 118.928 118.700 -0.085 0.000 2.149 62 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 62 N C 1.638 177.165 175.510 0.029 0.000 1.019 62 N CA 0.920 53.956 53.050 -0.022 0.000 0.857 62 N CB -0.520 37.931 38.487 -0.060 0.000 0.997 62 N HN 0.312 nan 8.380 nan 0.000 0.426 63 H N 1.061 120.107 119.070 -0.039 0.000 2.352 63 H HA -0.066 4.489 4.556 -0.000 0.000 0.299 63 H C 1.531 176.864 175.328 0.008 0.000 1.097 63 H CA 1.620 57.658 56.048 -0.018 0.000 1.311 63 H CB 0.375 30.123 29.762 -0.022 0.000 1.377 63 H HN 0.390 nan 8.280 nan 0.000 0.504 64 Q N -0.019 119.861 119.800 0.133 0.000 2.079 64 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 64 Q C 2.809 178.838 176.000 0.048 0.000 0.974 64 Q CA 1.090 56.952 55.803 0.097 0.000 0.840 64 Q CB 0.134 28.977 28.738 0.175 0.000 0.898 64 Q HN 0.417 nan 8.270 nan 0.000 0.430 65 L N 0.612 121.886 121.223 0.086 0.000 2.046 65 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 65 L C 2.172 179.058 176.870 0.026 0.000 1.077 65 L CA 1.290 56.179 54.840 0.081 0.000 0.747 65 L CB -0.313 41.827 42.059 0.135 0.000 0.896 65 L HN 0.213 nan 8.230 nan 0.000 0.432 66 E N -0.267 119.920 120.200 -0.022 0.000 2.077 66 E HA -0.278 4.071 4.350 -0.000 0.000 0.193 66 E C 2.067 178.626 176.600 -0.068 0.000 0.989 66 E CA 1.343 57.709 56.400 -0.056 0.000 0.800 66 E CB -0.007 29.631 29.700 -0.103 0.000 0.746 66 E HN 0.325 nan 8.360 nan 0.000 0.452 67 E N 0.922 121.058 120.200 -0.107 0.000 2.072 67 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 67 E C 1.894 178.473 176.600 -0.036 0.000 0.985 67 E CA 0.613 56.957 56.400 -0.094 0.000 0.801 67 E CB -0.206 29.423 29.700 -0.119 0.000 0.750 67 E HN 0.167 nan 8.360 nan 0.000 0.452 68 L N 0.167 121.381 121.223 -0.015 0.000 1.994 68 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 68 L C 2.220 179.102 176.870 0.019 0.000 1.071 68 L CA 1.758 56.602 54.840 0.006 0.000 0.745 68 L CB -0.555 41.516 42.059 0.020 0.000 0.892 68 L HN 0.271 nan 8.230 nan 0.000 0.431 69 L N -0.971 120.271 121.223 0.032 0.000 2.046 69 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 69 L C 2.782 179.671 176.870 0.032 0.000 1.077 69 L CA 1.244 56.115 54.840 0.051 0.000 0.747 69 L CB -0.589 41.521 42.059 0.085 0.000 0.896 69 L HN 0.254 nan 8.230 nan 0.000 0.432 70 R N 0.077 120.583 120.500 0.011 0.000 2.120 70 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 70 R C 2.372 178.674 176.300 0.002 0.000 1.123 70 R CA 1.665 57.766 56.100 0.002 0.000 0.975 70 R CB -0.274 30.015 30.300 -0.018 0.000 0.866 70 R HN 0.453 nan 8.270 nan 0.000 0.446 71 S N -0.219 115.481 115.700 0.000 0.000 2.603 71 S HA 0.081 4.551 4.470 -0.000 0.000 0.220 71 S C 0.985 175.590 174.600 0.009 0.000 0.967 71 S CA 0.198 58.398 58.200 0.002 0.000 0.920 71 S CB 0.137 63.336 63.200 -0.002 0.000 0.773 71 S HN 0.252 nan 8.310 nan 0.000 0.529 72 N N 0.988 119.697 118.700 0.014 0.000 2.238 72 N HA 0.218 4.957 4.740 -0.000 0.000 0.235 72 N C 0.598 176.120 175.510 0.019 0.000 1.209 72 N CA 0.471 53.532 53.050 0.018 0.000 0.879 72 N CB 1.042 39.542 38.487 0.021 0.000 1.136 72 N HN 0.573 nan 8.380 nan 0.000 0.517 73 G N 1.135 109.945 108.800 0.017 0.000 2.246 73 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.273 73 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.273 73 G C -0.257 174.652 174.900 0.015 0.000 1.055 73 G CA 0.096 45.205 45.100 0.015 0.000 0.851 73 G HN 0.151 nan 8.290 nan 0.000 0.500 74 V N 0.180 120.112 119.914 0.031 0.000 2.417 74 V HA 0.762 4.882 4.120 -0.000 0.000 0.291 74 V C 1.191 177.335 176.094 0.083 0.000 1.024 74 V CA -0.331 61.995 62.300 0.044 0.000 0.861 74 V CB 1.650 33.516 31.823 0.070 0.000 0.985 74 V HN 0.812 nan 8.190 nan 0.000 0.436 75 G N 4.186 113.036 108.800 0.083 0.000 2.432 75 G HA2 0.389 4.349 3.960 -0.000 0.000 0.239 75 G HA3 0.389 4.349 3.960 -0.000 0.000 0.239 75 G C -0.599 174.458 174.900 0.262 0.000 1.291 75 G CA -0.226 44.952 45.100 0.129 0.000 0.863 75 G HN 0.460 nan 8.290 nan 0.000 0.560 76 L N 3.828 125.157 121.223 0.178 0.000 2.375 76 L HA 0.379 4.719 4.340 -0.000 0.000 0.271 76 L C -1.462 175.476 176.870 0.113 0.000 1.107 76 L CA -1.499 53.413 54.840 0.120 0.000 0.806 76 L CB 1.172 43.242 42.059 0.018 0.000 1.146 76 L HN 0.376 nan 8.230 nan 0.000 0.447 77 P HA 0.256 nan 4.420 nan 0.000 0.278 77 P C -2.708 174.511 177.300 -0.135 0.000 1.238 77 P CA -1.474 61.503 63.100 -0.204 0.000 0.794 77 P CB 0.021 31.226 31.700 -0.826 0.000 0.955 78 P HA 0.237 nan 4.420 nan 0.000 0.276 78 P C -0.810 176.429 177.300 -0.103 0.000 1.235 78 P CA -0.154 62.910 63.100 -0.060 0.000 0.772 78 P CB 0.683 32.372 31.700 -0.020 0.000 0.871 79 A N 5.200 127.960 122.820 -0.099 0.000 2.305 79 A HA 0.659 4.979 4.320 -0.000 0.000 0.322 79 A C -2.157 175.374 177.584 -0.089 0.000 1.187 79 A CA -1.555 50.414 52.037 -0.113 0.000 0.825 79 A CB -0.570 18.361 19.000 -0.114 0.000 1.164 79 A HN 0.391 nan 8.150 nan 0.000 0.498 80 P HA 0.289 nan 4.420 nan 0.000 0.269 80 P C -2.242 175.016 177.300 -0.070 0.000 1.215 80 P CA -0.554 62.499 63.100 -0.078 0.000 0.780 80 P CB -0.065 31.580 31.700 -0.091 0.000 0.898 81 P HA 0.136 nan 4.420 nan 0.000 0.277 81 P C -0.326 176.948 177.300 -0.044 0.000 1.271 81 P CA -0.203 62.871 63.100 -0.044 0.000 0.795 81 P CB 0.588 32.269 31.700 -0.031 0.000 1.101 82 D N -0.116 120.262 120.400 -0.036 0.000 2.363 82 D HA 0.122 4.762 4.640 -0.000 0.000 0.240 82 D C -0.098 176.189 176.300 -0.021 0.000 1.236 82 D CA 0.203 54.185 54.000 -0.030 0.000 0.927 82 D CB 0.510 41.296 40.800 -0.023 0.000 1.150 82 D HN 0.207 nan 8.370 nan 0.000 0.458 83 R N 0.649 121.141 120.500 -0.013 0.000 2.740 83 R HA 0.483 4.823 4.340 -0.000 0.000 0.282 83 R C -1.890 174.412 176.300 0.003 0.000 0.969 83 R CA -1.528 54.570 56.100 -0.004 0.000 0.918 83 R CB 1.559 31.860 30.300 0.002 0.000 1.175 83 R HN 0.411 nan 8.270 nan 0.000 0.464 84 P HA 0.157 nan 4.420 nan 0.000 0.274 84 P C -0.848 176.459 177.300 0.012 0.000 1.237 84 P CA -0.493 62.611 63.100 0.006 0.000 0.793 84 P CB 0.558 32.261 31.700 0.004 0.000 0.977 85 A N 0.796 123.623 122.820 0.010 0.000 2.425 85 A HA 0.542 4.862 4.320 -0.000 0.000 0.242 85 A C 0.144 177.732 177.584 0.007 0.000 1.077 85 A CA 0.252 52.296 52.037 0.012 0.000 0.781 85 A CB -0.380 18.627 19.000 0.010 0.000 1.020 85 A HN 0.744 nan 8.150 nan 0.000 0.494 86 A N 1.042 123.864 122.820 0.004 0.000 2.498 86 A HA 0.680 4.999 4.320 -0.000 0.000 0.298 86 A C -0.068 177.507 177.584 -0.016 0.000 1.075 86 A CA -0.732 51.299 52.037 -0.011 0.000 0.714 86 A CB 1.200 20.185 19.000 -0.025 0.000 1.299 86 A HN 0.970 nan 8.150 nan 0.000 0.407 87 R N 1.163 121.650 120.500 -0.021 0.000 2.340 87 R HA 0.257 4.597 4.340 -0.000 0.000 0.300 87 R C 1.190 177.468 176.300 -0.037 0.000 1.069 87 R CA -0.336 55.752 56.100 -0.020 0.000 0.984 87 R CB 0.485 30.776 30.300 -0.015 0.000 1.003 87 R HN 0.814 nan 8.270 nan 0.000 0.459 88 L N 1.592 122.797 121.223 -0.031 0.000 2.043 88 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 88 L C 1.305 178.149 176.870 -0.043 0.000 1.075 88 L CA 2.049 56.864 54.840 -0.042 0.000 0.752 88 L CB -0.350 41.701 42.059 -0.013 0.000 0.891 88 L HN 0.656 nan 8.230 nan 0.000 0.432 89 D N -0.699 119.685 120.400 -0.027 0.000 2.348 89 D HA -0.106 4.534 4.640 -0.000 0.000 0.216 89 D C 1.270 177.554 176.300 -0.027 0.000 0.970 89 D CA 0.716 54.702 54.000 -0.023 0.000 0.889 89 D CB -0.145 40.646 40.800 -0.014 0.000 0.912 89 D HN 0.435 nan 8.370 nan 0.000 0.524 90 D N -0.129 120.251 120.400 -0.034 0.000 2.340 90 D HA 0.081 4.721 4.640 -0.000 0.000 0.220 90 D C 0.598 176.872 176.300 -0.044 0.000 1.039 90 D CA -0.013 53.967 54.000 -0.033 0.000 0.866 90 D CB 0.596 41.379 40.800 -0.029 0.000 0.913 90 D HN 0.273 nan 8.370 nan 0.000 0.523 91 I N 2.419 122.950 120.570 -0.065 0.000 2.352 91 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 91 I C -2.065 174.023 176.117 -0.049 0.000 1.036 91 I CA -1.893 59.359 61.300 -0.081 0.000 1.336 91 I CB 0.773 38.673 38.000 -0.167 0.000 1.407 91 I HN -0.359 nan 8.210 nan 0.000 0.497 92 P HA -0.071 nan 4.420 nan 0.000 0.264 92 P C 0.874 178.155 177.300 -0.032 0.000 1.183 92 P CA 0.066 63.151 63.100 -0.026 0.000 0.763 92 P CB 0.860 32.548 31.700 -0.019 0.000 0.807 93 V N 3.954 123.848 119.914 -0.033 0.000 2.392 93 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 93 V C 2.063 178.122 176.094 -0.059 0.000 1.059 93 V CA 2.773 65.049 62.300 -0.040 0.000 1.051 93 V CB -1.314 30.489 31.823 -0.034 0.000 0.658 93 V HN 0.803 nan 8.190 nan 0.000 0.455 94 G N -1.293 107.474 108.800 -0.055 0.000 2.509 94 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.218 94 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.218 94 G C 1.389 176.226 174.900 -0.104 0.000 1.124 94 G CA 0.758 45.814 45.100 -0.074 0.000 0.776 94 G HN 0.772 nan 8.290 nan 0.000 0.547 95 A N -0.480 122.294 122.820 -0.077 0.000 2.303 95 A HA 0.491 4.811 4.320 -0.000 0.000 0.217 95 A C 1.292 178.846 177.584 -0.050 0.000 1.205 95 A CA -0.167 51.833 52.037 -0.060 0.000 0.875 95 A CB 0.087 19.100 19.000 0.022 0.000 0.910 95 A HN 0.230 nan 8.150 nan 0.000 0.501 96 R N -0.315 120.144 120.500 -0.068 0.000 2.297 96 R HA 0.510 4.850 4.340 -0.000 0.000 0.308 96 R C -1.467 174.764 176.300 -0.115 0.000 1.029 96 R CA -0.387 55.769 56.100 0.092 0.000 0.929 96 R CB -0.117 30.206 30.300 0.039 0.000 1.046 96 R HN 0.113 nan 8.270 nan 0.000 0.461 97 F N 3.348 123.436 119.950 0.230 0.000 2.404 97 F HA 0.394 4.921 4.527 -0.000 0.000 0.345 97 F C 0.659 176.419 175.800 -0.066 0.000 1.110 97 F CA -0.343 57.626 58.000 -0.051 0.000 1.130 97 F CB 1.023 39.868 39.000 -0.258 0.000 1.129 97 F HN 0.445 nan 8.300 nan 0.000 0.500 98 N N 2.271 120.964 118.700 -0.010 0.000 2.476 98 N HA 0.088 4.828 4.740 -0.000 0.000 0.275 98 N C 0.440 175.796 175.510 -0.256 0.000 1.190 98 N CA -0.443 52.544 53.050 -0.105 0.000 0.977 98 N CB 1.006 39.420 38.487 -0.122 0.000 1.200 98 N HN 0.542 nan 8.380 nan 0.000 0.515 99 D N 1.213 121.417 120.400 -0.327 0.000 2.104 99 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 99 D C -0.792 174.879 176.300 -1.048 0.000 0.994 99 D CA 1.635 55.288 54.000 -0.578 0.000 0.830 99 D CB -1.312 39.213 40.800 -0.460 0.000 0.959 99 D HN 0.463 nan 8.370 nan 0.000 0.452 100 P HA -0.098 nan 4.420 nan 0.000 0.216 100 P C 1.231 178.192 177.300 -0.564 0.000 1.150 100 P CA 1.247 63.654 63.100 -1.155 0.000 0.837 100 P CB -0.006 31.228 31.700 -0.777 0.000 0.786 101 E N -0.524 119.431 120.200 -0.407 0.000 2.051 101 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 101 E C 2.057 178.448 176.600 -0.348 0.000 0.991 101 E CA 0.973 57.220 56.400 -0.256 0.000 0.799 101 E CB -0.635 28.986 29.700 -0.130 0.000 0.748 101 E HN 0.231 nan 8.360 nan 0.000 0.449 102 I N 0.593 120.852 120.570 -0.519 0.000 2.179 102 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 102 I C 2.657 178.463 176.117 -0.517 0.000 1.088 102 I CA 0.894 61.713 61.300 -0.802 0.000 1.357 102 I CB -0.274 37.215 38.000 -0.852 0.000 1.051 102 I HN 0.069 nan 8.210 nan 0.000 0.409 103 S N 0.312 115.770 115.700 -0.404 0.000 2.368 103 S HA -0.205 4.264 4.470 -0.000 0.000 0.225 103 S C 2.222 176.754 174.600 -0.113 0.000 1.030 103 S CA 1.477 59.563 58.200 -0.190 0.000 0.999 103 S CB -0.275 62.897 63.200 -0.047 0.000 0.844 103 S HN 0.481 nan 8.310 nan 0.000 0.459 104 A N 0.524 123.264 122.820 -0.133 0.000 1.883 104 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 104 A C 2.368 179.927 177.584 -0.043 0.000 1.186 104 A CA 2.426 54.425 52.037 -0.063 0.000 0.624 104 A CB -1.631 17.327 19.000 -0.069 0.000 0.822 104 A HN 0.584 nan 8.150 nan 0.000 0.444 105 T N 0.377 114.882 114.554 -0.083 0.000 2.684 105 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 105 T C 1.812 176.542 174.700 0.050 0.000 1.036 105 T CA 1.625 63.718 62.100 -0.010 0.000 1.148 105 T CB -0.442 68.416 68.868 -0.016 0.000 0.863 105 T HN 0.435 nan 8.240 nan 0.000 0.436 106 I N 0.859 121.422 120.570 -0.012 0.000 2.226 106 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 106 I C 1.621 177.807 176.117 0.115 0.000 1.100 106 I CA 0.340 61.664 61.300 0.040 0.000 1.374 106 I CB -0.443 37.478 38.000 -0.131 0.000 1.057 106 I HN 0.126 nan 8.210 nan 0.000 0.413 110 V N 2.201 122.202 119.914 0.144 0.000 2.295 110 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 110 V C 2.689 178.846 176.094 0.106 0.000 1.049 110 V CA 2.537 64.926 62.300 0.148 0.000 1.024 110 V CB -0.773 31.190 31.823 0.234 0.000 0.648 110 V HN 0.343 nan 8.190 nan 0.000 0.447 111 A N -0.185 122.690 122.820 0.092 0.000 1.908 111 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 111 A C 2.343 179.977 177.584 0.084 0.000 1.181 111 A CA 2.405 54.488 52.037 0.077 0.000 0.627 111 A CB -0.534 18.506 19.000 0.067 0.000 0.818 111 A HN 0.547 nan 8.150 nan 0.000 0.445 112 K N -0.755 119.693 120.400 0.079 0.000 2.057 112 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 112 K C 2.010 178.670 176.600 0.100 0.000 1.049 112 K CA 1.348 57.682 56.287 0.078 0.000 0.931 112 K CB -0.530 32.005 32.500 0.058 0.000 0.714 112 K HN 0.388 nan 8.250 nan 0.000 0.440 113 G N 1.274 110.133 108.800 0.098 0.000 2.422 113 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.218 113 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.218 113 G C 1.463 176.497 174.900 0.224 0.000 1.146 113 G CA 0.652 45.842 45.100 0.151 0.000 0.769 113 G HN 0.203 nan 8.290 nan 0.000 0.547 114 L N 0.124 121.437 121.223 0.149 0.000 2.012 114 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 114 L C 3.022 180.057 176.870 0.275 0.000 1.073 114 L CA 0.777 55.702 54.840 0.142 0.000 0.748 114 L CB -0.568 41.513 42.059 0.036 0.000 0.891 114 L HN 0.106 nan 8.230 nan 0.000 0.431 115 V N -0.508 119.523 119.914 0.195 0.000 2.295 115 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 115 V C 2.560 178.754 176.094 0.167 0.000 1.049 115 V CA 2.405 64.805 62.300 0.166 0.000 1.024 115 V CB -0.795 31.099 31.823 0.119 0.000 0.648 115 V HN 0.510 nan 8.190 nan 0.000 0.447 116 T N -1.081 113.586 114.554 0.189 0.000 2.720 116 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 116 T C 1.975 176.785 174.700 0.183 0.000 1.037 116 T CA 1.887 64.104 62.100 0.196 0.000 1.144 116 T CB -0.603 68.428 68.868 0.271 0.000 0.864 116 T HN 0.531 nan 8.240 nan 0.000 0.444 117 C N 1.449 120.934 119.300 0.309 0.000 2.398 117 C HA -0.093 4.367 4.460 -0.000 0.000 0.276 117 C C 3.240 178.318 174.990 0.146 0.000 1.222 117 C CA 1.016 60.216 59.018 0.305 0.000 1.746 117 C CB -1.314 26.730 27.740 0.507 0.000 2.039 117 C HN 0.536 nan 8.230 nan 0.000 0.470 118 S N 0.057 115.855 115.700 0.162 0.000 2.382 118 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 118 S C 1.835 176.442 174.600 0.010 0.000 1.027 118 S CA 1.311 59.538 58.200 0.044 0.000 0.991 118 S CB -0.390 62.839 63.200 0.048 0.000 0.823 118 S HN 0.698 nan 8.310 nan 0.000 0.469 119 Q N 0.504 120.318 119.800 0.024 0.000 2.061 119 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 119 Q C 2.124 178.092 176.000 -0.055 0.000 0.984 119 Q CA 1.365 57.169 55.803 0.002 0.000 0.846 119 Q CB -0.366 28.389 28.738 0.029 0.000 0.902 119 Q HN 0.527 nan 8.270 nan 0.000 0.421 120 I N 0.309 120.786 120.570 -0.156 0.000 2.252 120 I HA -0.270 3.899 4.170 -0.000 0.000 0.245 120 I C 2.164 178.156 176.117 -0.208 0.000 1.102 120 I CA 1.003 62.114 61.300 -0.314 0.000 1.385 120 I CB -0.247 37.244 38.000 -0.848 0.000 1.064 120 I HN 0.203 nan 8.210 nan 0.000 0.414 121 I N 0.848 121.339 120.570 -0.132 0.000 2.163 121 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 121 I C 2.687 178.785 176.117 -0.032 0.000 1.085 121 I CA 1.786 63.055 61.300 -0.051 0.000 1.347 121 I CB -0.951 37.034 38.000 -0.024 0.000 1.044 121 I HN 0.265 nan 8.210 nan 0.000 0.408 122 G N 0.792 109.576 108.800 -0.027 0.000 2.450 122 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 122 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 122 G C 1.452 176.360 174.900 0.013 0.000 1.130 122 G CA 1.079 46.175 45.100 -0.007 0.000 0.760 122 G HN 0.573 nan 8.290 nan 0.000 0.557 123 Q N -0.021 119.792 119.800 0.022 0.000 2.319 123 Q HA 0.361 4.700 4.340 -0.000 0.000 0.202 123 Q C 0.856 176.957 176.000 0.168 0.000 0.896 123 Q CA 0.017 55.870 55.803 0.082 0.000 0.942 123 Q CB 0.115 28.912 28.738 0.098 0.000 1.083 123 Q HN 0.156 nan 8.270 nan 0.000 0.510 124 S N 0.157 115.903 115.700 0.077 0.000 2.565 124 S HA 0.318 4.788 4.470 -0.000 0.000 0.276 124 S C 0.587 175.253 174.600 0.111 0.000 1.326 124 S CA -0.389 57.852 58.200 0.068 0.000 1.045 124 S CB 0.556 63.751 63.200 -0.008 0.000 0.918 124 S HN 0.384 nan 8.310 nan 0.000 0.505 125 I N 0.965 121.619 120.570 0.140 0.000 4.124 125 I HA 0.165 4.335 4.170 -0.000 0.000 0.311 125 I C 1.035 177.190 176.117 0.063 0.000 1.259 125 I CA 0.101 61.471 61.300 0.116 0.000 1.315 125 I CB 0.213 38.324 38.000 0.186 0.000 1.223 125 I HN 0.363 nan 8.210 nan 0.000 0.441 126 R N 2.132 122.655 120.500 0.038 0.000 2.316 126 R HA 0.052 4.392 4.340 -0.000 0.000 0.314 126 R C 0.858 177.161 176.300 0.004 0.000 1.069 126 R CA 0.079 56.188 56.100 0.014 0.000 0.959 126 R CB 0.709 31.008 30.300 -0.001 0.000 0.987 126 R HN 0.226 nan 8.270 nan 0.000 0.446 127 E N 1.744 121.946 120.200 0.004 0.000 2.153 127 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 127 E C 1.193 177.785 176.600 -0.013 0.000 0.988 127 E CA 1.450 57.849 56.400 -0.002 0.000 0.811 127 E CB 0.140 29.839 29.700 -0.002 0.000 0.746 127 E HN 0.687 nan 8.360 nan 0.000 0.466 128 D N 0.726 121.116 120.400 -0.016 0.000 2.144 128 D HA -0.139 4.500 4.640 -0.000 0.000 0.199 128 D C 1.996 178.271 176.300 -0.043 0.000 0.984 128 D CA 0.895 54.876 54.000 -0.032 0.000 0.834 128 D CB -0.408 40.375 40.800 -0.027 0.000 0.955 128 D HN 0.108 nan 8.370 nan 0.000 0.465 129 V N 1.725 121.629 119.914 -0.016 0.000 2.307 129 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 129 V C 3.009 179.143 176.094 0.067 0.000 1.045 129 V CA 1.779 64.097 62.300 0.030 0.000 1.024 129 V CB -0.990 30.843 31.823 0.017 0.000 0.651 129 V HN 0.366 nan 8.190 nan 0.000 0.449 130 A N -0.297 122.535 122.820 0.019 0.000 1.908 130 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 130 A C 1.433 179.012 177.584 -0.008 0.000 1.181 130 A CA 1.356 53.403 52.037 0.016 0.000 0.627 130 A CB -0.459 18.540 19.000 -0.001 0.000 0.818 130 A HN 0.394 nan 8.150 nan 0.000 0.445 134 S N 0.033 115.731 115.700 -0.005 0.000 2.368 134 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 134 S C 1.929 176.572 174.600 0.072 0.000 1.030 134 S CA 1.862 60.085 58.200 0.038 0.000 0.999 134 S CB -0.572 62.627 63.200 -0.002 0.000 0.844 134 S HN 0.343 nan 8.310 nan 0.000 0.459 135 Q N 0.155 119.947 119.800 -0.012 0.000 2.079 135 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 135 Q C 1.979 178.105 176.000 0.209 0.000 0.974 135 Q CA 1.523 57.362 55.803 0.060 0.000 0.840 135 Q CB -1.056 27.683 28.738 0.002 0.000 0.898 135 Q HN 0.804 nan 8.270 nan 0.000 0.430 136 F N 0.713 120.646 119.950 -0.028 0.000 2.126 136 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 136 F C 1.899 177.756 175.800 0.095 0.000 1.096 136 F CA 1.017 59.011 58.000 -0.011 0.000 1.255 136 F CB -1.521 37.416 39.000 -0.105 0.000 0.997 136 F HN 0.429 nan 8.300 nan 0.000 0.479 140 K N 0.664 121.110 120.400 0.076 0.000 2.148 140 K HA 0.036 4.355 4.320 -0.000 0.000 0.204 140 K C 1.708 178.339 176.600 0.053 0.000 1.050 140 K CA 1.510 57.843 56.287 0.077 0.000 0.942 140 K CB -0.114 32.410 32.500 0.039 0.000 0.724 140 K HN 0.258 nan 8.250 nan 0.000 0.446 141 V N 1.520 121.413 119.914 -0.035 0.000 2.287 141 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 141 V C 2.380 178.497 176.094 0.037 0.000 1.053 141 V CA 1.631 63.917 62.300 -0.023 0.000 1.027 141 V CB -0.395 31.421 31.823 -0.012 0.000 0.646 141 V HN 0.399 nan 8.190 nan 0.000 0.447 142 Q N -1.098 118.741 119.800 0.065 0.000 2.084 142 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 142 Q C 2.093 178.131 176.000 0.063 0.000 0.978 142 Q CA 1.783 57.623 55.803 0.062 0.000 0.844 142 Q CB -0.613 28.168 28.738 0.072 0.000 0.898 142 Q HN 0.662 nan 8.270 nan 0.000 0.426 143 F N 1.150 121.102 119.950 0.003 0.000 2.134 143 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 143 F C 2.129 177.934 175.800 0.008 0.000 1.097 143 F CA 1.640 59.644 58.000 0.007 0.000 1.264 143 F CB -0.506 38.500 39.000 0.011 0.000 1.001 143 F HN 0.120 nan 8.300 nan 0.000 0.479 144 G N -0.455 108.377 108.800 0.053 0.000 2.442 144 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 144 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 144 G C 1.928 176.774 174.900 -0.090 0.000 1.141 144 G CA 0.707 45.798 45.100 -0.016 0.000 0.763 144 G HN 0.601 nan 8.290 nan 0.000 0.554 145 G N 0.529 109.286 108.800 -0.071 0.000 2.408 145 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.217 145 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.217 145 G C 1.099 175.926 174.900 -0.120 0.000 1.150 145 G CA 0.533 45.591 45.100 -0.070 0.000 0.776 145 G HN 0.449 nan 8.290 nan 0.000 0.542 149 K N 0.150 120.500 120.400 -0.084 0.000 2.063 149 K HA -0.123 4.196 4.320 -0.000 0.000 0.208 149 K C 1.845 178.377 176.600 -0.113 0.000 1.048 149 K CA 2.064 58.297 56.287 -0.089 0.000 0.928 149 K CB -0.291 32.155 32.500 -0.089 0.000 0.713 149 K HN 0.312 nan 8.250 nan 0.000 0.442 150 L N 1.892 123.042 121.223 -0.122 0.000 1.989 150 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 150 L C 1.652 178.403 176.870 -0.199 0.000 1.071 150 L CA 1.830 56.578 54.840 -0.154 0.000 0.749 150 L CB -0.530 41.474 42.059 -0.093 0.000 0.890 150 L HN 0.175 nan 8.230 nan 0.000 0.431 151 N N -0.093 118.566 118.700 -0.068 0.000 2.166 151 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 151 N C 1.776 177.230 175.510 -0.093 0.000 1.019 151 N CA 1.523 54.575 53.050 0.003 0.000 0.856 151 N CB -0.192 38.355 38.487 0.100 0.000 0.993 151 N HN 0.475 nan 8.380 nan 0.000 0.426 152 K N 0.703 121.048 120.400 -0.092 0.000 2.026 152 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 152 K C 1.780 178.288 176.600 -0.154 0.000 1.048 152 K CA 1.303 57.533 56.287 -0.094 0.000 0.929 152 K CB -0.207 32.252 32.500 -0.069 0.000 0.713 152 K HN 0.145 nan 8.250 nan 0.000 0.439 153 N N 0.911 119.495 118.700 -0.194 0.000 2.166 153 N HA -0.143 4.596 4.740 -0.000 0.000 0.186 153 N C 1.319 176.639 175.510 -0.317 0.000 1.019 153 N CA 1.226 54.146 53.050 -0.217 0.000 0.856 153 N CB 0.226 38.591 38.487 -0.204 0.000 0.993 153 N HN -0.023 nan 8.380 nan 0.000 0.426 154 K N -0.634 119.445 120.400 -0.535 0.000 2.418 154 K HA 0.158 4.478 4.320 -0.000 0.000 0.195 154 K C 0.879 177.084 176.600 -0.659 0.000 1.035 154 K CA 0.757 56.525 56.287 -0.866 0.000 1.003 154 K CB -0.080 31.210 32.500 -2.016 0.000 0.793 154 K HN 0.358 nan 8.250 nan 0.000 0.494 155 G N 1.106 109.686 108.800 -0.366 0.000 2.160 155 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.244 155 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.244 155 G C 0.271 175.205 174.900 0.057 0.000 1.022 155 G CA 0.136 45.161 45.100 -0.124 0.000 0.741 155 G HN 0.240 nan 8.290 nan 0.000 0.508 156 W N -0.984 120.299 121.300 -0.028 0.000 3.077 156 W HA 0.512 5.172 4.660 -0.001 0.000 0.266 156 W C 1.237 177.740 176.519 -0.026 0.000 1.300 156 W CA -0.518 56.809 57.345 -0.030 0.000 1.586 156 W CB -0.316 29.120 29.460 -0.040 0.000 1.103 156 W HN 0.349 nan 8.180 nan 0.000 0.652 157 L N 1.492 122.815 121.223 0.166 0.000 2.360 157 L HA 0.272 4.612 4.340 -0.000 0.000 0.276 157 L C -0.012 176.901 176.870 0.072 0.000 1.121 157 L CA -0.221 54.677 54.840 0.098 0.000 0.845 157 L CB 0.227 42.317 42.059 0.052 0.000 1.143 157 L HN -0.209 nan 8.230 nan 0.000 0.452 158 I N 7.698 128.303 120.570 0.058 0.000 2.352 158 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 158 I C -1.720 174.416 176.117 0.033 0.000 1.036 158 I CA -1.725 59.601 61.300 0.043 0.000 1.336 158 I CB 0.850 38.871 38.000 0.034 0.000 1.407 158 I HN 0.579 nan 8.210 nan 0.000 0.497 159 P HA 0.280 nan 4.420 nan 0.000 0.282 159 P C -2.470 174.845 177.300 0.024 0.000 1.262 159 P CA -1.050 62.065 63.100 0.024 0.000 0.773 159 P CB 0.079 31.791 31.700 0.020 0.000 0.879 160 P HA 0.338 nan 4.420 nan 0.000 0.277 160 P C -2.511 174.805 177.300 0.027 0.000 1.271 160 P CA -1.803 61.313 63.100 0.026 0.000 0.795 160 P CB -1.125 30.591 31.700 0.027 0.000 1.101 161 P HA 0.124 nan 4.420 nan 0.000 0.264 161 P C -0.568 176.757 177.300 0.042 0.000 1.183 161 P CA 0.624 63.743 63.100 0.031 0.000 0.763 161 P CB 0.231 31.950 31.700 0.031 0.000 0.807 162 L N 2.454 123.702 121.223 0.042 0.000 2.334 162 L HA 0.373 4.713 4.340 -0.000 0.000 0.276 162 L C 0.722 177.640 176.870 0.081 0.000 1.014 162 L CA -1.147 53.727 54.840 0.058 0.000 0.815 162 L CB 1.100 43.180 42.059 0.035 0.000 1.268 162 L HN 0.464 nan 8.230 nan 0.000 0.428 163 H N 1.352 120.427 119.070 0.007 0.000 2.764 163 H HA 0.159 4.715 4.556 -0.000 0.000 0.341 163 H C -0.301 175.030 175.328 0.006 0.000 1.072 163 H CA 0.114 56.166 56.048 0.007 0.000 1.444 163 H CB 1.235 31.002 29.762 0.007 0.000 1.458 163 H HN 0.493 nan 8.280 nan 0.000 0.572 164 S N 3.469 118.842 115.700 -0.544 0.000 2.422 164 S HA 0.441 4.911 4.470 -0.000 0.000 0.308 164 S C -0.160 174.046 174.600 -0.658 0.000 1.097 164 S CA -0.064 57.876 58.200 -0.434 0.000 1.099 164 S CB -0.423 62.647 63.200 -0.217 0.000 0.976 164 S HN 0.885 nan 8.310 nan 0.000 0.471 165 D N 0.000 120.169 120.400 -0.386 0.000 6.856 165 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 165 D CA 0.000 53.894 54.000 -0.178 0.000 0.868 165 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683