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 2qpn_1_B DATA FIRST_RESID 19 DATA SEQUENCE SEKLTFKTDL EKLEREKAAQ IGVAIVDPQG EIVAGHRMAQ RFAMCSTFKF DATA SEQUENCE PLAALVFERI DSGTERGDRK LSYGPDMIVE WSPATERFLA SGHMTVLEAA DATA SEQUENCE QAAVQLSDNG ATNLLLREIG GPAAMTQYFR KIGDSVSRLD RKEPEMGDNT DATA SEQUENCE PGDLRDTTTP IAMARTVAKV LYGGALTSTS THTIERWLIG NQTGDATLRA DATA SEQUENCE GFPKDWVVGE KTGTCANGGR NDIGFFKAQE RDYAVAVYTT APKLSAVERD DATA SEQUENCE ELVASVGQVI TQLILS 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.630 174.600 0.049 0.000 1.055 19 S CA 0.000 58.224 58.200 0.040 0.000 1.107 19 S CB 0.000 63.218 63.200 0.030 0.000 0.593 20 E N 1.390 121.615 120.200 0.042 0.000 2.150 20 E HA -0.033 4.336 4.350 0.032 0.000 0.193 20 E C 1.891 178.538 176.600 0.078 0.000 0.985 20 E CA 1.621 58.052 56.400 0.051 0.000 0.814 20 E CB -0.991 28.724 29.700 0.026 0.000 0.752 20 E HN 0.474 nan 8.360 nan 0.000 0.466 21 K N -0.190 120.247 120.400 0.061 0.000 2.103 21 K HA 0.155 4.494 4.320 0.032 0.000 0.204 21 K C 2.196 178.898 176.600 0.170 0.000 1.052 21 K CA 0.947 57.290 56.287 0.093 0.000 0.945 21 K CB -0.971 31.562 32.500 0.056 0.000 0.722 21 K HN 0.421 nan 8.250 nan 0.000 0.443 22 L N 0.970 122.265 121.223 0.119 0.000 2.027 22 L HA -0.097 4.263 4.340 0.032 0.000 0.206 22 L C 2.178 179.116 176.870 0.113 0.000 1.074 22 L CA 2.095 57.001 54.840 0.109 0.000 0.745 22 L CB -1.098 41.005 42.059 0.073 0.000 0.898 22 L HN 0.245 nan 8.230 nan 0.000 0.433 23 T N -0.409 114.211 114.554 0.109 0.000 2.684 23 T HA -0.250 4.119 4.350 0.032 0.000 0.267 23 T C 1.638 176.414 174.700 0.126 0.000 1.036 23 T CA 2.045 64.203 62.100 0.096 0.000 1.148 23 T CB -0.597 68.323 68.868 0.086 0.000 0.863 23 T HN 0.442 nan 8.240 nan 0.000 0.436 24 F N 1.945 121.904 119.950 0.015 0.000 2.095 24 F HA -0.092 4.454 4.527 0.032 0.000 0.298 24 F C 2.397 178.192 175.800 -0.009 0.000 1.104 24 F CA 1.712 59.717 58.000 0.009 0.000 1.232 24 F CB -0.181 38.838 39.000 0.032 0.000 0.987 24 F HN -0.035 nan 8.300 nan 0.000 0.475 25 K N -0.405 120.097 120.400 0.169 0.000 2.009 25 K HA -0.191 4.148 4.320 0.032 0.000 0.210 25 K C 1.996 178.564 176.600 -0.054 0.000 1.049 25 K CA 2.203 58.527 56.287 0.061 0.000 0.929 25 K CB -0.528 32.088 32.500 0.193 0.000 0.714 25 K HN 0.287 nan 8.250 nan 0.000 0.440 26 T N 1.303 115.856 114.554 -0.002 0.000 2.684 26 T HA -0.131 4.238 4.350 0.032 0.000 0.267 26 T C 1.256 175.915 174.700 -0.068 0.000 1.036 26 T CA 1.754 63.846 62.100 -0.014 0.000 1.148 26 T CB -0.346 68.530 68.868 0.013 0.000 0.863 26 T HN 0.315 nan 8.240 nan 0.000 0.436 27 D N 0.842 121.187 120.400 -0.091 0.000 2.149 27 D HA 0.048 4.707 4.640 0.032 0.000 0.201 27 D C 2.120 178.301 176.300 -0.198 0.000 0.972 27 D CA 0.569 54.500 54.000 -0.116 0.000 0.835 27 D CB -0.316 40.430 40.800 -0.089 0.000 0.966 27 D HN 0.309 nan 8.370 nan 0.000 0.476 28 L N 0.616 121.631 121.223 -0.347 0.000 2.141 28 L HA -0.094 4.265 4.340 0.032 0.000 0.209 28 L C 2.146 178.815 176.870 -0.335 0.000 1.094 28 L CA 0.997 55.569 54.840 -0.448 0.000 0.763 28 L CB -0.274 41.288 42.059 -0.828 0.000 0.908 28 L HN 0.000 nan 8.230 nan 0.000 0.437 29 E N -0.075 119.977 120.200 -0.248 0.000 2.208 29 E HA -0.155 4.214 4.350 0.032 0.000 0.193 29 E C 2.100 178.670 176.600 -0.049 0.000 0.988 29 E CA 0.537 56.888 56.400 -0.081 0.000 0.828 29 E CB 0.136 29.844 29.700 0.014 0.000 0.763 29 E HN 0.368 nan 8.360 nan 0.000 0.478 30 K N 0.553 120.915 120.400 -0.064 0.000 2.032 30 K HA -0.165 4.174 4.320 0.032 0.000 0.209 30 K C 2.131 178.702 176.600 -0.048 0.000 1.048 30 K CA 0.797 57.057 56.287 -0.045 0.000 0.927 30 K CB -0.279 32.193 32.500 -0.046 0.000 0.712 30 K HN 0.077 nan 8.250 nan 0.000 0.441 31 L N 2.179 123.358 121.223 -0.073 0.000 2.013 31 L HA -0.198 4.161 4.340 0.032 0.000 0.212 31 L C 2.168 179.014 176.870 -0.041 0.000 1.073 31 L CA 1.704 56.504 54.840 -0.067 0.000 0.753 31 L CB -0.731 41.269 42.059 -0.098 0.000 0.890 31 L HN 0.235 nan 8.230 nan 0.000 0.432 32 E N -1.160 119.019 120.200 -0.036 0.000 2.058 32 E HA -0.244 4.126 4.350 0.032 0.000 0.194 32 E C 2.334 178.941 176.600 0.011 0.000 0.997 32 E CA 1.317 57.721 56.400 0.007 0.000 0.801 32 E CB -0.102 29.624 29.700 0.045 0.000 0.746 32 E HN 0.448 nan 8.360 nan 0.000 0.450 33 R N 0.604 121.107 120.500 0.004 0.000 2.075 33 R HA -0.100 4.259 4.340 0.032 0.000 0.232 33 R C 2.213 178.513 176.300 -0.000 0.000 1.126 33 R CA 1.134 57.238 56.100 0.006 0.000 0.963 33 R CB -0.128 30.175 30.300 0.004 0.000 0.858 33 R HN 0.229 nan 8.270 nan 0.000 0.435 34 E N 0.306 120.501 120.200 -0.009 0.000 2.208 34 E HA -0.137 4.232 4.350 0.032 0.000 0.193 34 E C 1.260 177.854 176.600 -0.010 0.000 0.988 34 E CA 0.926 57.320 56.400 -0.011 0.000 0.828 34 E CB 0.202 29.892 29.700 -0.018 0.000 0.763 34 E HN 0.046 nan 8.360 nan 0.000 0.478 35 K N -0.433 119.962 120.400 -0.009 0.000 2.358 35 K HA 0.277 4.616 4.320 0.032 0.000 0.197 35 K C 0.069 176.671 176.600 0.004 0.000 1.025 35 K CA 0.489 56.773 56.287 -0.006 0.000 1.104 35 K CB 1.042 33.535 32.500 -0.012 0.000 0.855 35 K HN 0.091 nan 8.250 nan 0.000 0.531 36 A N 0.002 122.827 122.820 0.009 0.000 2.687 36 A HA -0.081 4.258 4.320 0.032 0.000 0.299 36 A C 0.230 177.831 177.584 0.028 0.000 1.497 36 A CA 0.833 52.880 52.037 0.016 0.000 0.751 36 A CB -1.988 17.019 19.000 0.012 0.000 1.048 36 A HN 0.305 nan 8.150 nan 0.000 0.464 37 A N -0.167 122.675 122.820 0.037 0.000 2.423 37 A HA 0.793 5.132 4.320 0.032 0.000 0.304 37 A C -0.177 177.462 177.584 0.092 0.000 1.104 37 A CA -0.516 51.556 52.037 0.059 0.000 0.757 37 A CB 0.972 19.997 19.000 0.042 0.000 1.313 37 A HN 0.693 nan 8.150 nan 0.000 0.423 38 Q N 0.529 120.417 119.800 0.147 0.000 2.316 38 Q HA 0.602 4.961 4.340 0.032 0.000 0.264 38 Q C -1.416 174.760 176.000 0.294 0.000 0.987 38 Q CA -0.210 55.731 55.803 0.230 0.000 0.852 38 Q CB 2.233 31.119 28.738 0.246 0.000 1.287 38 Q HN 0.627 nan 8.270 nan 0.000 0.448 39 I N 1.274 122.011 120.570 0.278 0.000 2.410 39 I HA 0.410 4.599 4.170 0.032 0.000 0.286 39 I C 0.044 176.315 176.117 0.257 0.000 1.009 39 I CA -0.671 60.728 61.300 0.165 0.000 1.111 39 I CB 1.993 40.014 38.000 0.035 0.000 1.262 39 I HN 0.595 nan 8.210 nan 0.000 0.443 40 G N 5.809 114.583 108.800 -0.043 0.000 2.417 40 G HA2 0.673 4.652 3.960 0.032 0.000 0.320 40 G HA3 0.673 4.652 3.960 0.032 0.000 0.320 40 G C -0.998 173.907 174.900 0.008 0.000 1.204 40 G CA -0.361 44.716 45.100 -0.038 0.000 0.923 40 G HN 0.330 nan 8.290 nan 0.000 0.466 41 V N 0.773 120.791 119.914 0.173 0.000 2.841 41 V HA 0.867 5.006 4.120 0.032 0.000 0.310 41 V C -0.088 176.162 176.094 0.260 0.000 1.090 41 V CA -0.793 61.638 62.300 0.218 0.000 0.930 41 V CB 1.741 33.743 31.823 0.298 0.000 1.014 41 V HN 1.224 nan 8.190 nan 0.000 0.425 42 A N 4.833 127.798 122.820 0.243 0.000 2.455 42 A HA 0.937 5.276 4.320 0.032 0.000 0.300 42 A C -1.252 176.464 177.584 0.219 0.000 1.040 42 A CA -0.444 51.725 52.037 0.220 0.000 0.697 42 A CB 1.321 20.431 19.000 0.184 0.000 1.265 42 A HN 0.742 nan 8.150 nan 0.000 0.407 43 I N 2.744 123.424 120.570 0.183 0.000 2.436 43 I HA 0.584 4.773 4.170 0.032 0.000 0.289 43 I C -0.252 175.944 176.117 0.133 0.000 1.010 43 I CA -1.027 60.376 61.300 0.171 0.000 1.098 43 I CB 1.948 40.037 38.000 0.148 0.000 1.266 43 I HN 0.577 nan 8.210 nan 0.000 0.434 44 V N 1.575 121.568 119.914 0.132 0.000 3.001 44 V HA 0.661 4.800 4.120 0.032 0.000 0.314 44 V C -0.697 175.421 176.094 0.040 0.000 1.099 44 V CA -0.761 61.591 62.300 0.087 0.000 0.989 44 V CB 1.974 33.846 31.823 0.081 0.000 1.040 44 V HN 0.762 nan 8.190 nan 0.000 0.434 45 D N 1.817 122.190 120.400 -0.046 0.000 2.433 45 D HA 0.415 5.074 4.640 0.032 0.000 0.255 45 D C -2.021 174.159 176.300 -0.201 0.000 1.226 45 D CA -1.934 51.936 54.000 -0.218 0.000 1.015 45 D CB 0.536 41.205 40.800 -0.219 0.000 1.091 45 D HN 0.325 nan 8.370 nan 0.000 0.527 46 P HA -0.081 nan 4.420 nan 0.000 0.221 46 P C 0.669 177.935 177.300 -0.056 0.000 1.145 46 P CA 1.412 64.335 63.100 -0.295 0.000 0.795 46 P CB 0.144 31.525 31.700 -0.532 0.000 0.775 47 Q N -1.857 117.897 119.800 -0.077 0.000 2.360 47 Q HA 0.332 4.691 4.340 0.032 0.000 0.202 47 Q C 1.314 177.311 176.000 -0.005 0.000 0.915 47 Q CA 0.690 56.474 55.803 -0.030 0.000 0.943 47 Q CB -0.488 28.221 28.738 -0.048 0.000 1.064 47 Q HN 0.179 nan 8.270 nan 0.000 0.511 48 G N -0.368 108.436 108.800 0.006 0.000 2.157 48 G HA2 -0.212 3.767 3.960 0.032 0.000 0.239 48 G HA3 -0.212 3.767 3.960 0.032 0.000 0.239 48 G C -0.245 174.665 174.900 0.017 0.000 0.982 48 G CA -0.287 44.830 45.100 0.027 0.000 0.650 48 G HN 0.192 nan 8.290 nan 0.000 0.527 49 E N 0.182 120.380 120.200 -0.005 0.000 2.338 49 E HA 0.403 4.772 4.350 0.032 0.000 0.272 49 E C 1.010 177.618 176.600 0.013 0.000 1.029 49 E CA -0.492 55.907 56.400 -0.002 0.000 0.872 49 E CB 0.973 30.660 29.700 -0.021 0.000 1.015 49 E HN 0.446 nan 8.360 nan 0.000 0.417 50 I N 2.661 123.245 120.570 0.023 0.000 2.598 50 I HA -0.112 4.077 4.170 0.032 0.000 0.284 50 I C 1.470 177.603 176.117 0.027 0.000 1.140 50 I CA -0.019 61.303 61.300 0.036 0.000 1.420 50 I CB 0.541 38.564 38.000 0.039 0.000 1.387 50 I HN 0.288 nan 8.210 nan 0.000 0.553 51 V N 5.906 125.842 119.914 0.038 0.000 2.436 51 V HA 0.318 4.457 4.120 0.032 0.000 0.240 51 V C 0.722 176.786 176.094 -0.049 0.000 1.040 51 V CA 1.225 63.538 62.300 0.023 0.000 1.052 51 V CB -0.038 31.840 31.823 0.092 0.000 0.707 51 V HN 0.892 nan 8.190 nan 0.000 0.469 52 A N -1.692 121.090 122.820 -0.063 0.000 2.586 52 A HA 0.799 5.138 4.320 0.032 0.000 0.291 52 A C -0.482 177.120 177.584 0.031 0.000 1.062 52 A CA 0.128 52.071 52.037 -0.157 0.000 0.666 52 A CB 1.196 19.818 19.000 -0.630 0.000 1.281 52 A HN 0.754 nan 8.150 nan 0.000 0.421 53 G N -0.996 107.921 108.800 0.196 0.000 2.506 53 G HA2 0.631 4.611 3.960 0.032 0.000 0.292 53 G HA3 0.631 4.611 3.960 0.032 0.000 0.292 53 G C -1.953 173.249 174.900 0.503 0.000 1.425 53 G CA -0.233 45.087 45.100 0.366 0.000 0.788 53 G HN 1.700 nan 8.290 nan 0.000 0.490 54 H N -0.516 118.718 119.070 0.274 0.000 3.042 54 H HA 0.534 5.109 4.556 0.032 0.000 0.345 54 H C 0.574 176.003 175.328 0.169 0.000 1.052 54 H CA -0.456 55.704 56.048 0.186 0.000 1.311 54 H CB 1.118 30.934 29.762 0.089 0.000 1.810 54 H HN 0.712 nan 8.280 nan 0.000 0.505 55 R N 3.619 123.993 120.500 -0.210 0.000 3.516 55 R HA -0.215 4.144 4.340 0.032 0.000 0.271 55 R C 1.217 177.600 176.300 0.137 0.000 1.098 55 R CA 1.088 57.176 56.100 -0.021 0.000 0.732 55 R CB -1.411 28.971 30.300 0.136 0.000 1.152 55 R HN 0.782 nan 8.270 nan 0.000 0.455 56 M N -2.928 116.737 119.600 0.107 0.000 2.562 56 M HA 0.128 4.628 4.480 0.032 0.000 0.257 56 M C 1.468 177.840 176.300 0.119 0.000 1.099 56 M CA 2.004 57.390 55.300 0.143 0.000 1.099 56 M CB 0.415 33.099 32.600 0.140 0.000 1.427 56 M HN 0.167 nan 8.290 nan 0.000 0.489 57 A N 0.344 123.214 122.820 0.083 0.000 2.465 57 A HA 0.317 4.656 4.320 0.032 0.000 0.255 57 A C 0.232 177.838 177.584 0.035 0.000 1.274 57 A CA -0.493 51.574 52.037 0.051 0.000 0.920 57 A CB -0.006 19.009 19.000 0.026 0.000 1.033 57 A HN 0.611 nan 8.150 nan 0.000 0.516 58 Q N 0.544 120.385 119.800 0.070 0.000 2.235 58 Q HA 0.367 4.727 4.340 0.032 0.000 0.250 58 Q C -0.443 175.544 176.000 -0.021 0.000 0.909 58 Q CA -0.474 55.321 55.803 -0.014 0.000 0.910 58 Q CB 1.416 30.119 28.738 -0.058 0.000 1.223 58 Q HN 0.382 nan 8.270 nan 0.000 0.432 59 R N 1.632 122.037 120.500 -0.159 0.000 2.438 59 R HA 0.363 4.722 4.340 0.032 0.000 0.287 59 R C -0.889 175.199 176.300 -0.353 0.000 1.077 59 R CA 0.223 56.230 56.100 -0.153 0.000 1.034 59 R CB 0.479 30.695 30.300 -0.139 0.000 0.993 59 R HN 0.407 nan 8.270 nan 0.000 0.459 60 F N 0.082 119.926 119.950 -0.177 0.000 2.588 60 F HA 0.403 4.948 4.527 0.031 0.000 0.314 60 F C 0.240 175.934 175.800 -0.176 0.000 1.069 60 F CA -1.070 56.838 58.000 -0.153 0.000 0.931 60 F CB 1.532 40.429 39.000 -0.171 0.000 1.260 60 F HN 0.493 nan 8.300 nan 0.000 0.465 61 A N 3.212 126.115 122.820 0.137 0.000 2.520 61 A HA 0.228 4.568 4.320 0.032 0.000 0.245 61 A C 0.980 178.666 177.584 0.169 0.000 1.072 61 A CA -0.099 52.002 52.037 0.107 0.000 0.761 61 A CB 0.168 19.241 19.000 0.121 0.000 1.004 61 A HN 0.982 nan 8.150 nan 0.000 0.499 62 M N 2.217 121.902 119.600 0.142 0.000 2.200 62 M HA -0.100 4.399 4.480 0.032 0.000 0.265 62 M C 1.934 178.468 176.300 0.389 0.000 1.066 62 M CA 1.492 56.978 55.300 0.310 0.000 1.127 62 M CB -1.142 31.628 32.600 0.284 0.000 1.379 62 M HN 1.124 nan 8.290 nan 0.000 0.420 63 C N -0.566 118.904 119.300 0.283 0.000 0.171 63 C HA -0.341 4.138 4.460 0.032 0.000 0.017 63 C C 2.115 177.344 174.990 0.398 0.000 0.171 63 C CA 0.903 60.088 59.018 0.278 0.000 0.499 63 C CB -1.882 25.979 27.740 0.202 0.000 3.212 63 C HN 0.551 nan 8.230 nan 0.000 1.118 64 S N 1.484 117.363 115.700 0.297 0.000 2.547 64 S HA -0.033 4.456 4.470 0.032 0.000 0.235 64 S C 1.916 176.650 174.600 0.223 0.000 0.980 64 S CA 1.712 60.072 58.200 0.266 0.000 0.941 64 S CB -0.798 62.496 63.200 0.156 0.000 0.763 64 S HN 1.196 nan 8.310 nan 0.000 0.532 65 T N 0.700 115.423 114.554 0.283 0.000 2.849 65 T HA -0.182 4.187 4.350 0.032 0.000 0.270 65 T C 1.574 176.480 174.700 0.343 0.000 1.066 65 T CA 1.210 63.483 62.100 0.288 0.000 1.130 65 T CB -0.868 68.185 68.868 0.308 0.000 0.864 65 T HN 0.574 nan 8.240 nan 0.000 0.481 66 F N 1.965 122.082 119.950 0.280 0.000 2.408 66 F HA 0.251 4.795 4.527 0.028 0.000 0.300 66 F C 1.867 177.803 175.800 0.227 0.000 1.090 66 F CA 0.248 58.422 58.000 0.290 0.000 1.427 66 F CB -0.535 38.636 39.000 0.285 0.000 1.070 66 F HN 0.051 nan 8.300 nan 0.000 0.549 67 K N 0.329 120.360 120.400 -0.614 0.000 2.280 67 K HA -0.143 4.196 4.320 0.032 0.000 0.202 67 K C 1.970 178.530 176.600 -0.067 0.000 1.047 67 K CA 1.648 57.591 56.287 -0.574 0.000 0.942 67 K CB -0.523 31.772 32.500 -0.341 0.000 0.739 67 K HN 0.533 nan 8.250 nan 0.000 0.457 68 F N 2.374 122.304 119.950 -0.034 0.000 2.039 68 F HA -0.104 4.441 4.527 0.031 0.000 0.294 68 F C -1.056 174.799 175.800 0.091 0.000 1.130 68 F CA 0.612 58.661 58.000 0.082 0.000 1.189 68 F CB -0.669 38.410 39.000 0.133 0.000 0.983 68 F HN -0.051 nan 8.300 nan 0.000 0.471 69 P HA -0.230 nan 4.420 nan 0.000 0.217 69 P C 1.727 178.936 177.300 -0.150 0.000 1.151 69 P CA 1.399 64.384 63.100 -0.192 0.000 0.849 69 P CB -0.212 31.474 31.700 -0.024 0.000 0.787 70 L N -0.210 120.951 121.223 -0.103 0.000 2.017 70 L HA -0.130 4.229 4.340 0.032 0.000 0.208 70 L C 2.247 179.054 176.870 -0.105 0.000 1.073 70 L CA 2.231 57.003 54.840 -0.114 0.000 0.745 70 L CB -1.580 40.389 42.059 -0.151 0.000 0.894 70 L HN -0.099 nan 8.230 nan 0.000 0.432 71 A N -0.542 122.284 122.820 0.010 0.000 1.933 71 A HA -0.116 4.223 4.320 0.032 0.000 0.218 71 A C 2.455 180.108 177.584 0.114 0.000 1.175 71 A CA 1.841 53.947 52.037 0.116 0.000 0.628 71 A CB -1.165 18.069 19.000 0.389 0.000 0.814 71 A HN 0.608 nan 8.150 nan 0.000 0.444 72 A N -0.292 122.567 122.820 0.066 0.000 1.902 72 A HA -0.062 4.278 4.320 0.032 0.000 0.217 72 A C 2.127 179.553 177.584 -0.263 0.000 1.181 72 A CA 1.782 53.831 52.037 0.021 0.000 0.623 72 A CB -0.672 18.319 19.000 -0.014 0.000 0.818 72 A HN 0.796 nan 8.150 nan 0.000 0.443 73 L N 0.121 120.965 121.223 -0.631 0.000 2.012 73 L HA -0.142 4.217 4.340 0.032 0.000 0.210 73 L C 2.364 178.967 176.870 -0.445 0.000 1.073 73 L CA 2.169 56.431 54.840 -0.963 0.000 0.748 73 L CB -0.754 40.817 42.059 -0.813 0.000 0.891 73 L HN 0.151 nan 8.230 nan 0.000 0.431 74 V N -0.491 119.245 119.914 -0.297 0.000 2.287 74 V HA -0.329 3.811 4.120 0.032 0.000 0.248 74 V C 2.369 178.306 176.094 -0.263 0.000 1.053 74 V CA 2.359 64.498 62.300 -0.268 0.000 1.027 74 V CB -0.805 30.842 31.823 -0.293 0.000 0.646 74 V HN 0.415 nan 8.190 nan 0.000 0.447 75 F N -0.139 119.732 119.950 -0.131 0.000 2.234 75 F HA -0.123 4.423 4.527 0.033 0.000 0.299 75 F C 2.605 178.345 175.800 -0.101 0.000 1.087 75 F CA 1.600 59.532 58.000 -0.114 0.000 1.340 75 F CB -0.183 38.739 39.000 -0.131 0.000 1.031 75 F HN 0.136 nan 8.300 nan 0.000 0.500 76 E N 0.833 121.053 120.200 0.032 0.000 2.077 76 E HA -0.190 4.179 4.350 0.032 0.000 0.193 76 E C 2.285 178.885 176.600 0.000 0.000 0.989 76 E CA 1.045 57.459 56.400 0.022 0.000 0.800 76 E CB -0.016 29.691 29.700 0.012 0.000 0.746 76 E HN 0.286 nan 8.360 nan 0.000 0.452 77 R N 0.152 120.618 120.500 -0.057 0.000 2.092 77 R HA -0.028 4.331 4.340 0.032 0.000 0.231 77 R C 2.587 178.873 176.300 -0.025 0.000 1.119 77 R CA 0.726 56.799 56.100 -0.045 0.000 0.970 77 R CB -0.542 29.711 30.300 -0.078 0.000 0.864 77 R HN 0.326 nan 8.270 nan 0.000 0.440 78 I N 1.152 121.708 120.570 -0.022 0.000 2.179 78 I HA -0.264 3.926 4.170 0.032 0.000 0.242 78 I C 1.699 177.837 176.117 0.036 0.000 1.088 78 I CA 1.328 62.632 61.300 0.007 0.000 1.357 78 I CB -0.352 37.659 38.000 0.019 0.000 1.051 78 I HN 0.025 nan 8.210 nan 0.000 0.409 79 D N 0.591 121.024 120.400 0.055 0.000 2.123 79 D HA -0.172 4.487 4.640 0.032 0.000 0.196 79 D C 2.353 178.669 176.300 0.027 0.000 0.992 79 D CA 1.957 55.983 54.000 0.044 0.000 0.833 79 D CB -0.250 40.580 40.800 0.049 0.000 0.954 79 D HN 0.356 nan 8.370 nan 0.000 0.455 80 S N -1.112 114.602 115.700 0.023 0.000 2.489 80 S HA 0.155 4.644 4.470 0.032 0.000 0.228 80 S C 1.793 176.399 174.600 0.011 0.000 0.995 80 S CA 1.056 59.267 58.200 0.018 0.000 0.934 80 S CB 0.293 63.505 63.200 0.020 0.000 0.771 80 S HN 0.361 nan 8.310 nan 0.000 0.522 81 G N 0.077 108.881 108.800 0.008 0.000 2.175 81 G HA2 -0.259 3.721 3.960 0.032 0.000 0.244 81 G HA3 -0.259 3.721 3.960 0.032 0.000 0.244 81 G C 0.709 175.608 174.900 -0.003 0.000 0.982 81 G CA 0.497 45.599 45.100 0.003 0.000 0.641 81 G HN 0.535 nan 8.290 nan 0.000 0.527 82 T N -0.421 114.130 114.554 -0.006 0.000 3.055 82 T HA 0.289 4.658 4.350 0.032 0.000 0.265 82 T C 0.817 175.505 174.700 -0.020 0.000 1.111 82 T CA 1.660 63.754 62.100 -0.010 0.000 1.118 82 T CB 0.270 69.132 68.868 -0.010 0.000 0.909 82 T HN 0.621 nan 8.240 nan 0.000 0.501 83 E N 0.543 120.727 120.200 -0.027 0.000 2.336 83 E HA 0.563 4.932 4.350 0.032 0.000 0.267 83 E C -0.971 175.611 176.600 -0.031 0.000 0.906 83 E CA -0.895 55.483 56.400 -0.037 0.000 0.781 83 E CB 1.250 30.913 29.700 -0.061 0.000 1.261 83 E HN -0.017 nan 8.360 nan 0.000 0.436 84 R N 1.403 121.884 120.500 -0.032 0.000 2.494 84 R HA 0.424 4.783 4.340 0.032 0.000 0.305 84 R C 0.899 177.181 176.300 -0.031 0.000 0.959 84 R CA -0.137 55.950 56.100 -0.023 0.000 0.864 84 R CB 1.680 31.970 30.300 -0.016 0.000 1.159 84 R HN 0.788 nan 8.270 nan 0.000 0.446 85 G N 1.685 110.472 108.800 -0.022 0.000 2.450 85 G HA2 -0.281 3.699 3.960 0.032 0.000 0.220 85 G HA3 -0.281 3.699 3.960 0.032 0.000 0.220 85 G C 0.728 175.622 174.900 -0.009 0.000 1.130 85 G CA 1.044 46.131 45.100 -0.021 0.000 0.760 85 G HN 0.745 nan 8.290 nan 0.000 0.557 86 D N -0.534 119.864 120.400 -0.003 0.000 2.328 86 D HA 0.023 4.682 4.640 0.032 0.000 0.221 86 D C 1.090 177.378 176.300 -0.020 0.000 1.072 86 D CA -0.579 53.419 54.000 -0.003 0.000 0.850 86 D CB -0.326 40.476 40.800 0.003 0.000 0.922 86 D HN 0.259 nan 8.370 nan 0.000 0.516 87 R N 1.423 121.907 120.500 -0.027 0.000 2.522 87 R HA 0.054 4.413 4.340 0.032 0.000 0.284 87 R C -0.294 175.985 176.300 -0.036 0.000 1.032 87 R CA -0.088 55.990 56.100 -0.037 0.000 1.049 87 R CB 0.461 30.741 30.300 -0.033 0.000 0.956 87 R HN -0.099 nan 8.270 nan 0.000 0.422 88 K N 5.482 125.839 120.400 -0.071 0.000 2.297 88 K HA 0.187 4.527 4.320 0.032 0.000 0.286 88 K C -0.543 176.051 176.600 -0.010 0.000 1.053 88 K CA -0.208 56.028 56.287 -0.085 0.000 0.940 88 K CB 0.948 33.232 32.500 -0.361 0.000 1.019 88 K HN 0.479 nan 8.250 nan 0.000 0.475 89 L N 2.858 124.128 121.223 0.078 0.000 2.264 89 L HA 0.221 4.580 4.340 0.032 0.000 0.287 89 L C -0.071 176.929 176.870 0.216 0.000 1.039 89 L CA -0.518 54.385 54.840 0.106 0.000 0.829 89 L CB 1.337 43.446 42.059 0.082 0.000 1.211 89 L HN 0.571 nan 8.230 nan 0.000 0.427 90 S N 2.496 118.287 115.700 0.151 0.000 2.584 90 S HA 0.618 5.108 4.470 0.032 0.000 0.273 90 S C -0.735 173.997 174.600 0.220 0.000 1.311 90 S CA -0.275 58.005 58.200 0.133 0.000 1.034 90 S CB 0.841 64.068 63.200 0.045 0.000 0.939 90 S HN 0.497 nan 8.310 nan 0.000 0.513 91 Y N -1.455 118.872 120.300 0.045 0.000 2.713 91 Y HA 0.773 5.339 4.550 0.028 0.000 0.335 91 Y C -0.215 175.701 175.900 0.028 0.000 1.222 91 Y CA -1.272 56.846 58.100 0.029 0.000 1.061 91 Y CB 0.519 38.992 38.460 0.022 0.000 1.314 91 Y HN 0.723 nan 8.280 nan 0.000 0.453 92 G N -0.329 108.577 108.800 0.177 0.000 3.108 92 G HA2 0.585 4.564 3.960 0.032 0.000 0.268 92 G HA3 0.585 4.564 3.960 0.032 0.000 0.268 92 G C -2.456 172.553 174.900 0.182 0.000 1.361 92 G CA -1.970 43.184 45.100 0.090 0.000 1.047 92 G HN 0.447 nan 8.290 nan 0.000 0.540 93 P HA -0.036 nan 4.420 nan 0.000 0.225 93 P C 0.822 178.175 177.300 0.087 0.000 1.148 93 P CA 1.260 64.419 63.100 0.099 0.000 0.779 93 P CB 0.076 31.807 31.700 0.053 0.000 0.780 94 D N -1.355 119.093 120.400 0.080 0.000 2.378 94 D HA -0.119 4.540 4.640 0.032 0.000 0.222 94 D C 1.488 177.821 176.300 0.056 0.000 0.980 94 D CA 0.700 54.735 54.000 0.059 0.000 0.907 94 D CB -0.740 40.089 40.800 0.049 0.000 0.899 94 D HN 0.086 nan 8.370 nan 0.000 0.527 95 M N 0.109 119.755 119.600 0.077 0.000 2.558 95 M HA 0.083 4.582 4.480 0.032 0.000 0.255 95 M C 0.215 176.499 176.300 -0.025 0.000 1.113 95 M CA 0.098 55.404 55.300 0.010 0.000 1.097 95 M CB 0.007 32.581 32.600 -0.042 0.000 1.426 95 M HN -0.022 nan 8.290 nan 0.000 0.488 96 I N 2.335 122.916 120.570 0.018 0.000 2.436 96 I HA 0.135 4.324 4.170 0.032 0.000 0.289 96 I C 0.480 176.601 176.117 0.007 0.000 1.083 96 I CA -0.366 60.935 61.300 0.001 0.000 1.372 96 I CB -0.493 37.521 38.000 0.023 0.000 1.408 96 I HN -0.100 nan 8.210 nan 0.000 0.516 97 V N 3.187 123.102 119.914 0.002 0.000 3.181 97 V HA 0.572 4.711 4.120 0.032 0.000 0.314 97 V C 0.134 176.258 176.094 0.050 0.000 1.173 97 V CA -1.193 61.125 62.300 0.030 0.000 1.052 97 V CB 1.547 33.392 31.823 0.037 0.000 1.123 97 V HN 0.721 nan 8.190 nan 0.000 0.454 98 E N 1.608 121.859 120.200 0.085 0.000 2.502 98 E HA -0.059 4.310 4.350 0.032 0.000 0.261 98 E C -0.087 176.648 176.600 0.226 0.000 0.974 98 E CA 0.499 56.983 56.400 0.141 0.000 0.936 98 E CB 0.184 29.968 29.700 0.140 0.000 0.926 98 E HN 0.849 nan 8.360 nan 0.000 0.459 99 W N 3.857 125.162 121.300 0.009 0.000 5.566 99 W HA -0.246 4.421 4.660 0.011 0.000 0.432 99 W C -1.196 175.324 176.519 0.001 0.000 1.749 99 W CA 0.686 58.034 57.345 0.005 0.000 0.922 99 W CB -1.330 28.136 29.460 0.010 0.000 2.934 99 W HN 0.429 nan 8.180 nan 0.000 1.206 100 S N 3.551 119.018 115.700 -0.389 0.000 2.327 100 S HA 0.149 4.638 4.470 0.032 0.000 0.203 100 S C -0.755 173.585 174.600 -0.432 0.000 1.326 100 S CA -0.523 57.468 58.200 -0.347 0.000 1.248 100 S CB 0.891 63.994 63.200 -0.161 0.000 1.199 100 S HN 0.274 nan 8.310 nan 0.000 0.422 101 P HA -0.079 nan 4.420 nan 0.000 0.216 101 P C 1.411 178.542 177.300 -0.281 0.000 1.153 101 P CA 1.041 63.820 63.100 -0.535 0.000 0.848 101 P CB 0.188 31.459 31.700 -0.715 0.000 0.787 102 A N -0.084 122.613 122.820 -0.205 0.000 1.897 102 A HA -0.092 4.248 4.320 0.032 0.000 0.215 102 A C 2.350 179.983 177.584 0.082 0.000 1.181 102 A CA 2.220 54.236 52.037 -0.034 0.000 0.620 102 A CB -1.890 17.143 19.000 0.055 0.000 0.821 102 A HN 0.173 nan 8.150 nan 0.000 0.443 103 T N -0.265 114.289 114.554 0.001 0.000 2.720 103 T HA -0.196 4.174 4.350 0.032 0.000 0.268 103 T C 1.812 176.585 174.700 0.121 0.000 1.037 103 T CA 1.743 63.865 62.100 0.037 0.000 1.144 103 T CB -0.243 68.524 68.868 -0.167 0.000 0.864 103 T HN 0.685 nan 8.240 nan 0.000 0.444 104 E N 0.679 120.874 120.200 -0.008 0.000 2.077 104 E HA -0.129 4.240 4.350 0.032 0.000 0.193 104 E C 2.455 179.033 176.600 -0.036 0.000 0.989 104 E CA 0.891 57.283 56.400 -0.013 0.000 0.800 104 E CB 0.048 29.699 29.700 -0.081 0.000 0.746 104 E HN 0.401 nan 8.360 nan 0.000 0.452 105 R N -0.837 119.592 120.500 -0.118 0.000 2.092 105 R HA -0.087 4.273 4.340 0.032 0.000 0.231 105 R C 1.853 177.980 176.300 -0.289 0.000 1.119 105 R CA 1.302 57.249 56.100 -0.255 0.000 0.970 105 R CB -0.172 29.874 30.300 -0.425 0.000 0.864 105 R HN 0.217 nan 8.270 nan 0.000 0.440 106 F N 0.020 119.959 119.950 -0.018 0.000 2.789 106 F HA 0.006 4.551 4.527 0.029 0.000 0.300 106 F C 1.871 177.622 175.800 -0.081 0.000 1.132 106 F CA -0.230 57.744 58.000 -0.044 0.000 1.404 106 F CB 0.057 39.047 39.000 -0.016 0.000 1.114 106 F HN -0.014 nan 8.300 nan 0.000 0.584 107 L N 1.136 122.432 121.223 0.121 0.000 1.990 107 L HA -0.225 4.135 4.340 0.032 0.000 0.213 107 L C 2.456 179.251 176.870 -0.126 0.000 1.072 107 L CA 2.220 57.047 54.840 -0.020 0.000 0.755 107 L CB -1.031 41.086 42.059 0.096 0.000 0.889 107 L HN 0.076 nan 8.230 nan 0.000 0.432 108 A N -1.007 121.772 122.820 -0.069 0.000 1.972 108 A HA -0.213 4.127 4.320 0.032 0.000 0.219 108 A C 2.469 180.009 177.584 -0.072 0.000 1.169 108 A CA 1.942 53.939 52.037 -0.068 0.000 0.635 108 A CB -1.133 17.836 19.000 -0.051 0.000 0.810 108 A HN 0.708 nan 8.150 nan 0.000 0.446 109 S N -1.786 113.872 115.700 -0.070 0.000 2.447 109 S HA 0.272 4.762 4.470 0.032 0.000 0.233 109 S C 1.597 176.151 174.600 -0.076 0.000 1.006 109 S CA 1.422 59.586 58.200 -0.059 0.000 0.957 109 S CB -0.396 62.770 63.200 -0.056 0.000 0.773 109 S HN 1.964 nan 8.310 nan 0.000 0.507 110 G N 1.091 109.774 108.800 -0.194 0.000 2.194 110 G HA2 -0.156 3.823 3.960 0.032 0.000 0.236 110 G HA3 -0.156 3.823 3.960 0.032 0.000 0.236 110 G C 0.091 174.840 174.900 -0.250 0.000 0.987 110 G CA 0.238 45.207 45.100 -0.218 0.000 0.635 110 G HN 1.336 nan 8.290 nan 0.000 0.520 111 H N -1.750 117.150 119.070 -0.283 0.000 3.003 111 H HA 0.711 5.287 4.556 0.033 0.000 0.327 111 H C -1.340 174.007 175.328 0.032 0.000 1.353 111 H CA -1.097 54.892 56.048 -0.099 0.000 1.142 111 H CB 0.614 30.343 29.762 -0.054 0.000 1.864 111 H HN 0.223 nan 8.280 nan 0.000 0.529 112 M N 1.830 121.527 119.600 0.161 0.000 2.530 112 M HA 0.297 4.796 4.480 0.032 0.000 0.307 112 M C 0.150 176.475 176.300 0.041 0.000 1.161 112 M CA -0.875 54.352 55.300 -0.121 0.000 0.903 112 M CB 2.691 35.188 32.600 -0.172 0.000 1.711 112 M HN 0.843 nan 8.290 nan 0.000 0.451 113 T N -1.151 113.382 114.554 -0.035 0.000 2.788 113 T HA 0.249 4.618 4.350 0.032 0.000 0.287 113 T C 1.136 175.808 174.700 -0.046 0.000 1.007 113 T CA -0.870 61.229 62.100 -0.002 0.000 1.005 113 T CB 0.781 69.641 68.868 -0.013 0.000 1.012 113 T HN 0.408 nan 8.240 nan 0.000 0.530 114 V N 1.367 121.257 119.914 -0.038 0.000 2.282 114 V HA -0.150 3.989 4.120 0.032 0.000 0.249 114 V C 2.682 178.736 176.094 -0.067 0.000 1.057 114 V CA 1.861 64.124 62.300 -0.060 0.000 1.032 114 V CB -0.979 30.802 31.823 -0.070 0.000 0.645 114 V HN 0.781 nan 8.190 nan 0.000 0.447 115 L N -0.714 120.488 121.223 -0.036 0.000 2.109 115 L HA -0.155 4.204 4.340 0.032 0.000 0.207 115 L C 2.569 179.426 176.870 -0.021 0.000 1.086 115 L CA 1.448 56.311 54.840 0.039 0.000 0.760 115 L CB -0.513 41.613 42.059 0.112 0.000 0.910 115 L HN 0.395 nan 8.230 nan 0.000 0.437 116 E N 0.092 120.235 120.200 -0.095 0.000 2.077 116 E HA -0.230 4.139 4.350 0.032 0.000 0.193 116 E C 2.287 178.767 176.600 -0.201 0.000 0.989 116 E CA 1.228 57.517 56.400 -0.187 0.000 0.800 116 E CB -0.156 29.348 29.700 -0.327 0.000 0.746 116 E HN 0.497 nan 8.360 nan 0.000 0.452 117 A N 1.357 124.079 122.820 -0.164 0.000 1.898 117 A HA -0.096 4.244 4.320 0.032 0.000 0.216 117 A C 2.371 179.868 177.584 -0.144 0.000 1.181 117 A CA 1.632 53.582 52.037 -0.145 0.000 0.620 117 A CB -0.608 18.324 19.000 -0.115 0.000 0.819 117 A HN 0.295 nan 8.150 nan 0.000 0.442 118 A N -0.859 121.888 122.820 -0.122 0.000 1.902 118 A HA -0.217 4.122 4.320 0.032 0.000 0.217 118 A C 2.198 179.619 177.584 -0.272 0.000 1.181 118 A CA 1.801 53.796 52.037 -0.069 0.000 0.623 118 A CB -0.578 18.472 19.000 0.083 0.000 0.818 118 A HN 0.649 nan 8.150 nan 0.000 0.443 119 Q N -0.699 118.699 119.800 -0.670 0.000 2.119 119 Q HA -0.092 4.268 4.340 0.032 0.000 0.201 119 Q C 2.158 177.830 176.000 -0.548 0.000 0.972 119 Q CA 1.390 56.477 55.803 -1.194 0.000 0.847 119 Q CB -0.305 27.665 28.738 -1.280 0.000 0.903 119 Q HN 0.620 nan 8.270 nan 0.000 0.433 120 A N 0.553 123.183 122.820 -0.318 0.000 1.930 120 A HA -0.070 4.270 4.320 0.032 0.000 0.217 120 A C 2.244 179.755 177.584 -0.122 0.000 1.175 120 A CA 1.449 53.380 52.037 -0.176 0.000 0.627 120 A CB -0.845 18.085 19.000 -0.117 0.000 0.815 120 A HN 0.529 nan 8.150 nan 0.000 0.443 121 A N -0.520 122.228 122.820 -0.120 0.000 1.877 121 A HA -0.019 4.321 4.320 0.032 0.000 0.216 121 A C 2.241 179.802 177.584 -0.038 0.000 1.186 121 A CA 1.927 53.923 52.037 -0.070 0.000 0.620 121 A CB -0.885 18.064 19.000 -0.084 0.000 0.822 121 A HN 0.377 nan 8.150 nan 0.000 0.443 122 V N -0.317 119.572 119.914 -0.043 0.000 2.323 122 V HA -0.232 3.907 4.120 0.032 0.000 0.244 122 V C 2.497 178.594 176.094 0.004 0.000 1.041 122 V CA 2.131 64.451 62.300 0.033 0.000 1.025 122 V CB -0.735 31.185 31.823 0.162 0.000 0.656 122 V HN 0.644 nan 8.190 nan 0.000 0.451 123 Q N -0.944 118.813 119.800 -0.071 0.000 2.376 123 Q HA 0.208 4.568 4.340 0.032 0.000 0.206 123 Q C 1.774 177.779 176.000 0.009 0.000 0.921 123 Q CA 0.673 56.450 55.803 -0.044 0.000 0.911 123 Q CB 0.368 29.038 28.738 -0.113 0.000 1.032 123 Q HN 0.523 nan 8.270 nan 0.000 0.510 124 L N -1.247 119.993 121.223 0.028 0.000 2.731 124 L HA 0.230 4.589 4.340 0.032 0.000 0.240 124 L C 0.720 177.756 176.870 0.277 0.000 1.120 124 L CA -0.176 54.746 54.840 0.137 0.000 0.913 124 L CB 0.697 42.789 42.059 0.056 0.000 1.213 124 L HN -0.036 nan 8.230 nan 0.000 0.515 125 S N 0.941 116.739 115.700 0.163 0.000 3.635 125 S HA -0.182 4.307 4.470 0.032 0.000 0.328 125 S C 0.328 175.080 174.600 0.254 0.000 1.135 125 S CA 0.467 58.784 58.200 0.195 0.000 0.942 125 S CB -1.278 62.042 63.200 0.200 0.000 0.930 125 S HN 0.583 nan 8.310 nan 0.000 0.512 126 D N 1.063 121.523 120.400 0.100 0.000 2.382 126 D HA 0.114 4.773 4.640 0.032 0.000 0.259 126 D C 1.295 177.607 176.300 0.020 0.000 1.224 126 D CA -0.013 53.978 54.000 -0.016 0.000 0.894 126 D CB 0.328 41.059 40.800 -0.115 0.000 1.127 126 D HN 0.376 nan 8.370 nan 0.000 0.487 127 N N 2.942 121.677 118.700 0.058 0.000 2.171 127 N HA -0.081 4.679 4.740 0.032 0.000 0.184 127 N C 1.759 177.273 175.510 0.007 0.000 1.021 127 N CA 0.982 54.079 53.050 0.078 0.000 0.854 127 N CB -0.178 38.385 38.487 0.127 0.000 0.994 127 N HN 0.596 nan 8.380 nan 0.000 0.426 128 G N 0.699 109.464 108.800 -0.058 0.000 2.408 128 G HA2 -0.119 3.860 3.960 0.032 0.000 0.217 128 G HA3 -0.119 3.860 3.960 0.032 0.000 0.217 128 G C 1.659 176.458 174.900 -0.168 0.000 1.150 128 G CA 1.005 46.031 45.100 -0.124 0.000 0.776 128 G HN 0.413 nan 8.290 nan 0.000 0.542 129 A N 0.387 123.116 122.820 -0.151 0.000 1.898 129 A HA 0.002 4.341 4.320 0.032 0.000 0.216 129 A C 2.522 180.052 177.584 -0.091 0.000 1.181 129 A CA 2.390 54.339 52.037 -0.147 0.000 0.620 129 A CB -0.959 17.966 19.000 -0.125 0.000 0.819 129 A HN 0.278 nan 8.150 nan 0.000 0.442 130 T N 0.924 115.450 114.554 -0.046 0.000 2.684 130 T HA -0.154 4.215 4.350 0.032 0.000 0.267 130 T C 1.815 176.540 174.700 0.041 0.000 1.036 130 T CA 1.674 63.776 62.100 0.003 0.000 1.148 130 T CB -0.434 68.468 68.868 0.056 0.000 0.863 130 T HN 0.497 nan 8.240 nan 0.000 0.436 131 N N 0.984 119.699 118.700 0.026 0.000 2.244 131 N HA 0.006 4.765 4.740 0.032 0.000 0.183 131 N C 1.660 177.163 175.510 -0.012 0.000 1.016 131 N CA 0.448 53.512 53.050 0.025 0.000 0.866 131 N CB -0.554 37.939 38.487 0.010 0.000 0.980 131 N HN 0.196 nan 8.380 nan 0.000 0.430 132 L N 0.944 122.129 121.223 -0.064 0.000 2.017 132 L HA -0.008 4.351 4.340 0.032 0.000 0.208 132 L C 1.949 178.800 176.870 -0.033 0.000 1.073 132 L CA 1.259 56.057 54.840 -0.070 0.000 0.745 132 L CB -0.582 41.392 42.059 -0.142 0.000 0.894 132 L HN 0.100 nan 8.230 nan 0.000 0.432 133 L N -1.476 119.726 121.223 -0.034 0.000 2.046 133 L HA -0.248 4.111 4.340 0.032 0.000 0.208 133 L C 2.499 179.369 176.870 0.000 0.000 1.077 133 L CA 1.225 56.050 54.840 -0.026 0.000 0.747 133 L CB -0.610 41.427 42.059 -0.037 0.000 0.896 133 L HN 0.273 nan 8.230 nan 0.000 0.432 134 L N -0.420 120.823 121.223 0.033 0.000 2.013 134 L HA -0.273 4.086 4.340 0.032 0.000 0.212 134 L C 2.869 179.754 176.870 0.025 0.000 1.073 134 L CA 1.462 56.333 54.840 0.051 0.000 0.753 134 L CB -0.572 41.536 42.059 0.083 0.000 0.890 134 L HN 0.286 nan 8.230 nan 0.000 0.432 135 R N 0.256 120.766 120.500 0.017 0.000 2.096 135 R HA -0.238 4.122 4.340 0.032 0.000 0.235 135 R C 2.217 178.522 176.300 0.008 0.000 1.127 135 R CA 1.817 57.926 56.100 0.014 0.000 0.968 135 R CB -0.063 30.245 30.300 0.014 0.000 0.861 135 R HN 0.243 nan 8.270 nan 0.000 0.440 136 E N 0.913 121.114 120.200 0.000 0.000 2.106 136 E HA -0.152 4.217 4.350 0.032 0.000 0.192 136 E C 1.556 178.149 176.600 -0.012 0.000 0.984 136 E CA 1.574 57.969 56.400 -0.008 0.000 0.806 136 E CB -0.082 29.608 29.700 -0.017 0.000 0.750 136 E HN 0.594 nan 8.360 nan 0.000 0.458 137 I N -3.653 116.909 120.570 -0.013 0.000 3.883 137 I HA 0.509 4.698 4.170 0.032 0.000 0.326 137 I C 1.182 177.295 176.117 -0.007 0.000 1.283 137 I CA 0.520 61.807 61.300 -0.021 0.000 1.161 137 I CB 0.740 38.715 38.000 -0.043 0.000 1.012 137 I HN 0.101 nan 8.210 nan 0.000 0.421 138 G N -0.120 108.682 108.800 0.004 0.000 2.151 138 G HA2 0.269 4.249 3.960 0.032 0.000 0.156 138 G HA3 0.269 4.249 3.960 0.032 0.000 0.156 138 G C 0.699 175.610 174.900 0.017 0.000 1.017 138 G CA -0.220 44.886 45.100 0.010 0.000 0.686 138 G HN 1.388 nan 8.290 nan 0.000 0.503 139 G N -0.598 108.214 108.800 0.021 0.000 2.752 139 G HA2 0.037 4.016 3.960 0.032 0.000 0.234 139 G HA3 0.037 4.016 3.960 0.032 0.000 0.234 139 G C -0.714 174.204 174.900 0.030 0.000 1.367 139 G CA 0.293 45.408 45.100 0.026 0.000 0.879 139 G HN 0.626 nan 8.290 nan 0.000 0.563 140 P HA -0.095 nan 4.420 nan 0.000 0.217 140 P C 2.262 179.583 177.300 0.035 0.000 1.151 140 P CA 3.170 66.277 63.100 0.011 0.000 0.849 140 P CB -0.170 31.520 31.700 -0.016 0.000 0.787 141 A N -0.218 122.621 122.820 0.032 0.000 1.940 141 A HA -0.142 4.197 4.320 0.032 0.000 0.219 141 A C 2.306 179.921 177.584 0.052 0.000 1.176 141 A CA 2.149 54.210 52.037 0.040 0.000 0.631 141 A CB -1.539 17.479 19.000 0.029 0.000 0.814 141 A HN 0.224 nan 8.150 nan 0.000 0.446 142 A N -1.252 121.594 122.820 0.043 0.000 1.929 142 A HA 0.007 4.346 4.320 0.032 0.000 0.216 142 A C 2.137 179.752 177.584 0.052 0.000 1.176 142 A CA 1.946 54.009 52.037 0.043 0.000 0.628 142 A CB -0.445 18.569 19.000 0.023 0.000 0.816 142 A HN 0.543 nan 8.150 nan 0.000 0.444 143 M N 0.047 119.675 119.600 0.045 0.000 2.086 143 M HA -0.113 4.387 4.480 0.032 0.000 0.261 143 M C 1.972 178.304 176.300 0.054 0.000 1.067 143 M CA 2.512 57.822 55.300 0.017 0.000 1.116 143 M CB -0.850 31.789 32.600 0.065 0.000 1.348 143 M HN 0.328 nan 8.290 nan 0.000 0.407 144 T N -0.063 114.593 114.554 0.170 0.000 2.821 144 T HA -0.200 4.170 4.350 0.032 0.000 0.267 144 T C 1.690 176.516 174.700 0.209 0.000 1.046 144 T CA 1.642 63.915 62.100 0.289 0.000 1.139 144 T CB -0.317 68.663 68.868 0.187 0.000 0.871 144 T HN 0.597 nan 8.240 nan 0.000 0.454 145 Q N -0.319 119.559 119.800 0.130 0.000 2.124 145 Q HA -0.176 4.183 4.340 0.032 0.000 0.202 145 Q C 2.058 178.125 176.000 0.111 0.000 0.977 145 Q CA 1.388 57.253 55.803 0.103 0.000 0.850 145 Q CB -0.264 28.522 28.738 0.079 0.000 0.901 145 Q HN 0.718 nan 8.270 nan 0.000 0.429 146 Y N -0.167 120.119 120.300 -0.023 0.000 2.200 146 Y HA -0.217 4.353 4.550 0.032 0.000 0.290 146 Y C 1.629 177.514 175.900 -0.026 0.000 1.137 146 Y CA 1.709 59.767 58.100 -0.071 0.000 1.163 146 Y CB -0.292 38.066 38.460 -0.169 0.000 0.988 146 Y HN 0.123 nan 8.280 nan 0.000 0.518 147 F N 0.176 120.118 119.950 -0.014 0.000 2.120 147 F HA -0.321 4.224 4.527 0.031 0.000 0.300 147 F C 2.397 178.116 175.800 -0.134 0.000 1.095 147 F CA 1.118 59.061 58.000 -0.095 0.000 1.249 147 F CB -0.223 38.780 39.000 0.006 0.000 0.995 147 F HN -0.027 nan 8.300 nan 0.000 0.480 148 R N 0.647 121.218 120.500 0.117 0.000 2.081 148 R HA -0.164 4.195 4.340 0.032 0.000 0.235 148 R C 2.051 178.330 176.300 -0.035 0.000 1.131 148 R CA 1.217 57.340 56.100 0.037 0.000 0.960 148 R CB -0.909 29.418 30.300 0.045 0.000 0.856 148 R HN 0.320 nan 8.270 nan 0.000 0.436 149 K N 1.573 121.918 120.400 -0.092 0.000 2.097 149 K HA -0.099 4.240 4.320 0.032 0.000 0.206 149 K C 1.746 178.240 176.600 -0.177 0.000 1.049 149 K CA 1.359 57.571 56.287 -0.124 0.000 0.933 149 K CB -0.085 32.339 32.500 -0.126 0.000 0.717 149 K HN 0.311 nan 8.250 nan 0.000 0.442 150 I N -3.049 117.348 120.570 -0.288 0.000 3.812 150 I HA 0.344 4.533 4.170 0.032 0.000 0.319 150 I C 0.554 176.614 176.117 -0.094 0.000 1.353 150 I CA 0.267 61.435 61.300 -0.219 0.000 1.170 150 I CB 0.255 38.054 38.000 -0.335 0.000 1.057 150 I HN 0.266 nan 8.210 nan 0.000 0.411 151 G N 1.426 110.190 108.800 -0.060 0.000 2.141 151 G HA2 -0.281 3.699 3.960 0.032 0.000 0.242 151 G HA3 -0.281 3.699 3.960 0.032 0.000 0.242 151 G C -0.200 174.696 174.900 -0.006 0.000 0.982 151 G CA 0.280 45.365 45.100 -0.024 0.000 0.662 151 G HN 0.599 nan 8.290 nan 0.000 0.527 152 D N 0.987 121.393 120.400 0.009 0.000 2.396 152 D HA 0.518 5.177 4.640 0.032 0.000 0.225 152 D C 1.495 177.794 176.300 -0.002 0.000 1.121 152 D CA 0.209 54.214 54.000 0.008 0.000 0.853 152 D CB 0.766 41.590 40.800 0.041 0.000 1.043 152 D HN 0.266 nan 8.370 nan 0.000 0.500 153 S N 1.830 117.517 115.700 -0.021 0.000 2.605 153 S HA 0.076 4.565 4.470 0.032 0.000 0.217 153 S C 1.215 175.786 174.600 -0.048 0.000 0.958 153 S CA -0.174 58.014 58.200 -0.020 0.000 0.919 153 S CB 0.465 63.656 63.200 -0.014 0.000 0.780 153 S HN 0.269 nan 8.310 nan 0.000 0.507 154 V N 0.645 120.504 119.914 -0.092 0.000 2.854 154 V HA 0.190 4.330 4.120 0.032 0.000 0.236 154 V C 0.957 176.931 176.094 -0.200 0.000 1.157 154 V CA 0.458 62.688 62.300 -0.117 0.000 1.187 154 V CB -0.288 31.474 31.823 -0.103 0.000 0.949 154 V HN 0.424 nan 8.190 nan 0.000 0.488 155 S N 2.778 118.257 115.700 -0.368 0.000 2.560 155 S HA 0.350 4.839 4.470 0.032 0.000 0.284 155 S C 0.041 174.379 174.600 -0.436 0.000 1.327 155 S CA -0.040 57.785 58.200 -0.626 0.000 1.055 155 S CB 0.034 62.333 63.200 -1.502 0.000 0.868 155 S HN 0.660 nan 8.310 nan 0.000 0.506 156 R N 1.067 121.428 120.500 -0.233 0.000 2.548 156 R HA 0.628 4.988 4.340 0.032 0.000 0.280 156 R C -1.940 174.378 176.300 0.029 0.000 1.061 156 R CA -0.934 55.154 56.100 -0.020 0.000 0.915 156 R CB 0.689 30.972 30.300 -0.029 0.000 1.210 156 R HN 0.429 nan 8.270 nan 0.000 0.442 157 L N 2.198 123.487 121.223 0.110 0.000 2.307 157 L HA 0.434 4.794 4.340 0.032 0.000 0.284 157 L C -0.657 176.196 176.870 -0.028 0.000 1.023 157 L CA 0.291 55.121 54.840 -0.017 0.000 0.810 157 L CB 1.827 43.838 42.059 -0.080 0.000 1.231 157 L HN 0.836 nan 8.230 nan 0.000 0.423 158 D N 2.410 122.770 120.400 -0.067 0.000 2.469 158 D HA 0.258 4.917 4.640 0.032 0.000 0.240 158 D C -0.215 176.057 176.300 -0.046 0.000 1.087 158 D CA 0.162 54.138 54.000 -0.040 0.000 0.876 158 D CB 0.543 41.324 40.800 -0.031 0.000 1.160 158 D HN 0.384 nan 8.370 nan 0.000 0.497 159 R N 0.399 120.854 120.500 -0.075 0.000 2.808 159 R HA 0.431 4.790 4.340 0.032 0.000 0.272 159 R C -0.640 175.617 176.300 -0.072 0.000 0.995 159 R CA -0.951 55.117 56.100 -0.053 0.000 0.917 159 R CB 2.141 32.420 30.300 -0.034 0.000 1.217 159 R HN -0.068 nan 8.270 nan 0.000 0.471 160 K N 0.645 121.033 120.400 -0.019 0.000 2.318 160 K HA 0.260 4.599 4.320 0.032 0.000 0.243 160 K C -0.406 176.218 176.600 0.039 0.000 1.047 160 K CA -0.729 55.569 56.287 0.018 0.000 0.937 160 K CB 0.567 33.088 32.500 0.035 0.000 1.225 160 K HN 0.255 nan 8.250 nan 0.000 0.506 161 E N 0.905 121.159 120.200 0.089 0.000 2.313 161 E HA 0.085 4.454 4.350 0.032 0.000 0.272 161 E C -1.754 174.890 176.600 0.073 0.000 1.038 161 E CA -2.072 54.390 56.400 0.103 0.000 0.863 161 E CB 1.235 31.022 29.700 0.146 0.000 1.060 161 E HN 0.517 nan 8.360 nan 0.000 0.402 162 P HA -0.025 nan 4.420 nan 0.000 0.251 162 P C 0.750 178.088 177.300 0.063 0.000 1.223 162 P CA 0.469 63.617 63.100 0.081 0.000 0.796 162 P CB 0.414 32.161 31.700 0.078 0.000 1.068 163 E N 1.471 121.698 120.200 0.045 0.000 2.338 163 E HA -0.166 4.203 4.350 0.032 0.000 0.197 163 E C 1.800 178.413 176.600 0.023 0.000 1.007 163 E CA 0.865 57.284 56.400 0.031 0.000 0.849 163 E CB -1.043 28.670 29.700 0.021 0.000 0.774 163 E HN 0.386 nan 8.360 nan 0.000 0.506 164 M N -0.105 119.506 119.600 0.019 0.000 2.446 164 M HA 0.109 4.608 4.480 0.032 0.000 0.263 164 M C 1.832 178.149 176.300 0.029 0.000 1.066 164 M CA 1.956 57.253 55.300 -0.004 0.000 1.087 164 M CB -0.298 32.268 32.600 -0.057 0.000 1.406 164 M HN -0.029 nan 8.290 nan 0.000 0.459 165 G N -0.077 108.758 108.800 0.057 0.000 3.088 165 G HA2 -0.004 3.975 3.960 0.032 0.000 0.212 165 G HA3 -0.004 3.975 3.960 0.032 0.000 0.212 165 G C 0.496 175.429 174.900 0.055 0.000 1.173 165 G CA 0.006 45.149 45.100 0.071 0.000 0.779 165 G HN 0.382 nan 8.290 nan 0.000 0.540 166 D N 0.797 121.220 120.400 0.039 0.000 2.178 166 D HA -0.130 4.529 4.640 0.032 0.000 0.201 166 D C 1.421 177.739 176.300 0.030 0.000 0.980 166 D CA 0.421 54.439 54.000 0.030 0.000 0.842 166 D CB -0.294 40.518 40.800 0.020 0.000 0.948 166 D HN 0.508 nan 8.370 nan 0.000 0.472 167 N N 0.157 118.876 118.700 0.032 0.000 2.714 167 N HA -0.180 4.579 4.740 0.032 0.000 0.252 167 N C -1.030 174.491 175.510 0.018 0.000 1.014 167 N CA 0.033 53.102 53.050 0.032 0.000 0.735 167 N CB -0.732 37.788 38.487 0.054 0.000 0.924 167 N HN 0.038 nan 8.380 nan 0.000 0.540 168 T N 1.964 116.523 114.554 0.008 0.000 2.902 168 T HA 0.168 4.537 4.350 0.032 0.000 0.301 168 T C -2.200 172.494 174.700 -0.010 0.000 1.012 168 T CA -0.410 61.691 62.100 -0.000 0.000 1.151 168 T CB 0.936 69.803 68.868 -0.003 0.000 0.946 168 T HN 0.189 nan 8.240 nan 0.000 0.542 169 P HA 0.213 nan 4.420 nan 0.000 0.264 169 P C 1.091 178.372 177.300 -0.032 0.000 1.193 169 P CA 0.641 63.725 63.100 -0.026 0.000 0.763 169 P CB 0.254 31.942 31.700 -0.021 0.000 0.810 170 G N 1.872 110.643 108.800 -0.048 0.000 2.205 170 G HA2 -0.240 3.739 3.960 0.032 0.000 0.261 170 G HA3 -0.240 3.739 3.960 0.032 0.000 0.261 170 G C 0.215 175.089 174.900 -0.044 0.000 0.980 170 G CA 0.049 45.120 45.100 -0.050 0.000 0.632 170 G HN 0.632 nan 8.290 nan 0.000 0.533 171 D N 0.350 120.727 120.400 -0.037 0.000 2.351 171 D HA 0.391 5.050 4.640 0.032 0.000 0.251 171 D C 1.769 178.044 176.300 -0.040 0.000 1.137 171 D CA -0.413 53.568 54.000 -0.032 0.000 0.879 171 D CB 0.599 41.386 40.800 -0.022 0.000 1.181 171 D HN 0.144 nan 8.370 nan 0.000 0.448 172 L N 2.905 124.104 121.223 -0.040 0.000 2.446 172 L HA 0.107 4.466 4.340 0.032 0.000 0.219 172 L C 1.305 178.149 176.870 -0.043 0.000 1.116 172 L CA 0.136 54.948 54.840 -0.047 0.000 0.844 172 L CB -0.050 41.983 42.059 -0.043 0.000 0.970 172 L HN 0.167 nan 8.230 nan 0.000 0.457 173 R N 1.343 121.823 120.500 -0.034 0.000 2.570 173 R HA -0.040 4.319 4.340 0.032 0.000 0.277 173 R C -0.095 176.183 176.300 -0.037 0.000 1.039 173 R CA 0.217 56.298 56.100 -0.032 0.000 1.065 173 R CB 0.150 30.435 30.300 -0.026 0.000 0.964 173 R HN 0.151 nan 8.270 nan 0.000 0.428 174 D N 0.201 120.573 120.400 -0.046 0.000 2.835 174 D HA -0.142 4.517 4.640 0.032 0.000 0.230 174 D C -0.235 176.044 176.300 -0.036 0.000 1.130 174 D CA 1.736 55.705 54.000 -0.053 0.000 0.738 174 D CB -1.076 39.692 40.800 -0.054 0.000 1.090 174 D HN 0.745 nan 8.370 nan 0.000 0.433 175 T N -3.698 110.820 114.554 -0.060 0.000 2.942 175 T HA 0.743 5.112 4.350 0.032 0.000 0.289 175 T C 0.136 174.749 174.700 -0.145 0.000 1.044 175 T CA -0.415 61.635 62.100 -0.083 0.000 1.023 175 T CB 3.424 72.243 68.868 -0.082 0.000 1.123 175 T HN 0.039 nan 8.240 nan 0.000 0.512 176 T N -0.122 114.319 114.554 -0.189 0.000 2.696 176 T HA 0.748 5.118 4.350 0.032 0.000 0.291 176 T C -0.975 173.618 174.700 -0.178 0.000 1.095 176 T CA -0.262 61.703 62.100 -0.226 0.000 1.026 176 T CB 1.434 70.146 68.868 -0.261 0.000 1.390 176 T HN 1.220 nan 8.240 nan 0.000 0.513 177 T N 0.003 114.485 114.554 -0.119 0.000 2.932 177 T HA 0.602 4.971 4.350 0.032 0.000 0.289 177 T C -2.216 172.496 174.700 0.020 0.000 1.039 177 T CA -1.800 60.294 62.100 -0.009 0.000 1.024 177 T CB 1.426 70.308 68.868 0.024 0.000 1.090 177 T HN 0.280 nan 8.240 nan 0.000 0.496 178 P HA -0.057 nan 4.420 nan 0.000 0.215 178 P C 1.513 178.916 177.300 0.172 0.000 1.153 178 P CA 0.382 63.607 63.100 0.208 0.000 0.853 178 P CB -0.015 31.812 31.700 0.211 0.000 0.788 179 I N -0.483 120.163 120.570 0.126 0.000 2.315 179 I HA -0.137 4.052 4.170 0.032 0.000 0.248 179 I C 2.018 178.185 176.117 0.084 0.000 1.117 179 I CA 1.123 62.487 61.300 0.107 0.000 1.404 179 I CB -1.148 36.902 38.000 0.084 0.000 1.071 179 I HN -0.177 nan 8.210 nan 0.000 0.419 180 A N -0.072 122.778 122.820 0.051 0.000 1.877 180 A HA -0.249 4.090 4.320 0.032 0.000 0.216 180 A C 2.334 179.946 177.584 0.046 0.000 1.186 180 A CA 2.265 54.312 52.037 0.017 0.000 0.620 180 A CB -0.793 18.179 19.000 -0.046 0.000 0.822 180 A HN 0.497 nan 8.150 nan 0.000 0.443 181 M N 0.059 119.708 119.600 0.082 0.000 2.132 181 M HA 0.076 4.575 4.480 0.032 0.000 0.263 181 M C 2.148 178.567 176.300 0.198 0.000 1.065 181 M CA 1.551 56.946 55.300 0.158 0.000 1.122 181 M CB -0.665 32.098 32.600 0.271 0.000 1.365 181 M HN 0.365 nan 8.290 nan 0.000 0.411 182 A N 0.080 123.019 122.820 0.198 0.000 1.908 182 A HA -0.195 4.144 4.320 0.032 0.000 0.218 182 A C 2.294 179.977 177.584 0.165 0.000 1.181 182 A CA 1.935 54.091 52.037 0.199 0.000 0.627 182 A CB -0.674 18.439 19.000 0.189 0.000 0.818 182 A HN 0.586 nan 8.150 nan 0.000 0.445 183 R N -1.240 119.335 120.500 0.125 0.000 2.115 183 R HA -0.062 4.297 4.340 0.032 0.000 0.230 183 R C 2.188 178.544 176.300 0.093 0.000 1.111 183 R CA 1.586 57.745 56.100 0.098 0.000 0.976 183 R CB -0.538 29.802 30.300 0.067 0.000 0.870 183 R HN 0.514 nan 8.270 nan 0.000 0.445 184 T N 0.582 115.197 114.554 0.103 0.000 2.777 184 T HA -0.084 4.286 4.350 0.032 0.000 0.266 184 T C 1.940 176.684 174.700 0.074 0.000 1.040 184 T CA 1.172 63.331 62.100 0.099 0.000 1.141 184 T CB -0.059 68.910 68.868 0.168 0.000 0.868 184 T HN -0.015 nan 8.240 nan 0.000 0.444 185 V N 1.764 121.756 119.914 0.130 0.000 2.287 185 V HA -0.200 3.939 4.120 0.032 0.000 0.248 185 V C 2.862 179.035 176.094 0.132 0.000 1.053 185 V CA 1.830 64.243 62.300 0.188 0.000 1.027 185 V CB -1.189 30.850 31.823 0.359 0.000 0.646 185 V HN 0.524 nan 8.190 nan 0.000 0.447 186 A N -0.273 122.639 122.820 0.154 0.000 1.902 186 A HA -0.252 4.088 4.320 0.032 0.000 0.217 186 A C 2.225 179.872 177.584 0.105 0.000 1.181 186 A CA 2.207 54.360 52.037 0.194 0.000 0.623 186 A CB -0.502 18.631 19.000 0.222 0.000 0.818 186 A HN 0.447 nan 8.150 nan 0.000 0.443 187 K N -0.229 120.210 120.400 0.066 0.000 2.063 187 K HA -0.072 4.267 4.320 0.032 0.000 0.208 187 K C 1.713 178.314 176.600 0.001 0.000 1.048 187 K CA 1.723 58.029 56.287 0.031 0.000 0.928 187 K CB -0.595 31.913 32.500 0.012 0.000 0.713 187 K HN 0.220 nan 8.250 nan 0.000 0.442 188 V N 0.489 120.396 119.914 -0.013 0.000 2.358 188 V HA -0.174 3.965 4.120 0.032 0.000 0.246 188 V C 2.115 178.156 176.094 -0.088 0.000 1.047 188 V CA 1.627 63.914 62.300 -0.023 0.000 1.035 188 V CB -0.307 31.490 31.823 -0.042 0.000 0.658 188 V HN 0.253 nan 8.190 nan 0.000 0.452 189 L N -2.294 118.802 121.223 -0.212 0.000 2.354 189 L HA 0.070 4.429 4.340 0.032 0.000 0.212 189 L C 1.858 178.396 176.870 -0.554 0.000 1.091 189 L CA 1.165 55.696 54.840 -0.516 0.000 0.828 189 L CB -0.045 41.454 42.059 -0.934 0.000 0.973 189 L HN 0.367 nan 8.230 nan 0.000 0.461 190 Y N -2.115 118.150 120.300 -0.058 0.000 2.425 190 Y HA 0.280 4.850 4.550 0.033 0.000 0.261 190 Y C 1.961 177.829 175.900 -0.054 0.000 1.084 190 Y CA -0.064 57.992 58.100 -0.073 0.000 1.248 190 Y CB 0.587 38.997 38.460 -0.084 0.000 1.270 190 Y HN -0.031 nan 8.280 nan 0.000 0.524 191 G N -0.345 108.506 108.800 0.085 0.000 3.434 191 G HA2 0.390 4.369 3.960 0.032 0.000 0.258 191 G HA3 0.390 4.369 3.960 0.032 0.000 0.258 191 G C 1.210 176.121 174.900 0.017 0.000 1.128 191 G CA 0.208 45.337 45.100 0.049 0.000 0.792 191 G HN 0.447 nan 8.290 nan 0.000 0.539 192 G N -0.744 108.060 108.800 0.007 0.000 2.143 192 G HA2 -0.066 3.913 3.960 0.032 0.000 0.249 192 G HA3 -0.066 3.913 3.960 0.032 0.000 0.249 192 G C 1.316 176.216 174.900 0.001 0.000 0.981 192 G CA 0.811 45.910 45.100 -0.003 0.000 0.665 192 G HN 1.153 nan 8.290 nan 0.000 0.528 193 A N -0.985 121.838 122.820 0.005 0.000 2.019 193 A HA 0.493 4.832 4.320 0.032 0.000 0.219 193 A C 1.272 178.883 177.584 0.046 0.000 1.164 193 A CA 1.489 53.545 52.037 0.031 0.000 0.644 193 A CB 0.001 19.027 19.000 0.044 0.000 0.805 193 A HN 0.861 nan 8.150 nan 0.000 0.449 194 L N -0.858 120.370 121.223 0.007 0.000 2.323 194 L HA 0.377 4.737 4.340 0.032 0.000 0.265 194 L C 0.604 177.451 176.870 -0.038 0.000 1.012 194 L CA -0.850 53.983 54.840 -0.012 0.000 0.820 194 L CB 1.990 44.013 42.059 -0.060 0.000 1.334 194 L HN 0.241 nan 8.230 nan 0.000 0.427 195 T N -2.484 112.046 114.554 -0.040 0.000 2.795 195 T HA 0.005 4.374 4.350 0.032 0.000 0.314 195 T C 1.307 175.960 174.700 -0.077 0.000 1.069 195 T CA -0.051 62.022 62.100 -0.046 0.000 1.071 195 T CB 0.854 69.701 68.868 -0.035 0.000 0.988 195 T HN 0.787 nan 8.240 nan 0.000 0.543 196 S N 1.160 116.821 115.700 -0.066 0.000 2.365 196 S HA -0.198 4.292 4.470 0.032 0.000 0.225 196 S C 2.022 176.567 174.600 -0.092 0.000 1.039 196 S CA 1.700 59.856 58.200 -0.074 0.000 1.033 196 S CB -1.727 61.435 63.200 -0.063 0.000 0.887 196 S HN 0.838 nan 8.310 nan 0.000 0.447 197 T N 2.247 116.746 114.554 -0.092 0.000 2.708 197 T HA -0.034 4.335 4.350 0.032 0.000 0.266 197 T C 2.205 176.787 174.700 -0.196 0.000 1.037 197 T CA 1.653 63.692 62.100 -0.101 0.000 1.146 197 T CB -0.650 68.178 68.868 -0.068 0.000 0.865 197 T HN 0.512 nan 8.240 nan 0.000 0.435 198 S N 0.996 116.541 115.700 -0.259 0.000 2.383 198 S HA -0.101 4.389 4.470 0.032 0.000 0.227 198 S C 2.387 176.586 174.600 -0.668 0.000 1.026 198 S CA 1.318 59.167 58.200 -0.584 0.000 0.981 198 S CB -0.605 62.366 63.200 -0.381 0.000 0.818 198 S HN 0.546 nan 8.310 nan 0.000 0.472 199 T N 0.616 114.956 114.554 -0.358 0.000 2.684 199 T HA -0.170 4.199 4.350 0.032 0.000 0.267 199 T C 1.715 176.233 174.700 -0.303 0.000 1.036 199 T CA 1.853 63.775 62.100 -0.296 0.000 1.148 199 T CB -0.497 68.263 68.868 -0.181 0.000 0.863 199 T HN 0.567 nan 8.240 nan 0.000 0.436 200 H N 0.777 119.660 119.070 -0.312 0.000 2.353 200 H HA -0.053 4.523 4.556 0.033 0.000 0.300 200 H C 2.278 177.413 175.328 -0.322 0.000 1.090 200 H CA 1.929 57.821 56.048 -0.260 0.000 1.327 200 H CB -0.429 29.225 29.762 -0.179 0.000 1.383 200 H HN 0.196 nan 8.280 nan 0.000 0.508 201 T N 0.544 114.828 114.554 -0.449 0.000 2.708 201 T HA -0.141 4.228 4.350 0.032 0.000 0.266 201 T C 2.155 176.323 174.700 -0.887 0.000 1.037 201 T CA 1.436 63.144 62.100 -0.653 0.000 1.146 201 T CB -0.373 68.053 68.868 -0.737 0.000 0.865 201 T HN 0.355 nan 8.240 nan 0.000 0.435 202 I N 0.678 120.708 120.570 -0.900 0.000 2.361 202 I HA -0.146 4.043 4.170 0.032 0.000 0.251 202 I C 2.711 178.672 176.117 -0.260 0.000 1.133 202 I CA 1.363 62.330 61.300 -0.555 0.000 1.413 202 I CB -0.157 37.647 38.000 -0.327 0.000 1.073 202 I HN 0.340 nan 8.210 nan 0.000 0.424 203 E N 0.656 120.660 120.200 -0.327 0.000 2.058 203 E HA -0.270 4.099 4.350 0.032 0.000 0.194 203 E C 2.228 178.775 176.600 -0.088 0.000 0.997 203 E CA 1.027 57.277 56.400 -0.251 0.000 0.801 203 E CB 0.050 29.505 29.700 -0.408 0.000 0.746 203 E HN 0.336 nan 8.360 nan 0.000 0.450 204 R N 0.053 120.425 120.500 -0.213 0.000 2.096 204 R HA -0.155 4.204 4.340 0.032 0.000 0.235 204 R C 1.999 178.408 176.300 0.181 0.000 1.127 204 R CA 1.077 57.143 56.100 -0.056 0.000 0.968 204 R CB -0.856 29.367 30.300 -0.129 0.000 0.861 204 R HN 0.408 nan 8.270 nan 0.000 0.440 205 W N 1.198 122.476 121.300 -0.037 0.000 2.358 205 W HA -0.020 4.662 4.660 0.036 0.000 0.303 205 W C 2.225 178.737 176.519 -0.012 0.000 1.208 205 W CA 0.371 57.718 57.345 0.003 0.000 1.274 205 W CB -1.028 28.459 29.460 0.045 0.000 1.138 205 W HN 0.032 nan 8.180 nan 0.000 0.515 206 L N -0.492 120.848 121.223 0.195 0.000 2.046 206 L HA -0.216 4.143 4.340 0.032 0.000 0.208 206 L C 2.293 179.213 176.870 0.083 0.000 1.077 206 L CA 1.193 56.077 54.840 0.072 0.000 0.747 206 L CB -0.917 41.143 42.059 0.001 0.000 0.896 206 L HN -0.125 nan 8.230 nan 0.000 0.432 207 I N -0.044 120.610 120.570 0.141 0.000 2.208 207 I HA -0.223 3.966 4.170 0.032 0.000 0.245 207 I C 2.198 178.359 176.117 0.072 0.000 1.097 207 I CA 1.562 62.921 61.300 0.099 0.000 1.363 207 I CB -0.646 37.439 38.000 0.142 0.000 1.051 207 I HN 0.279 nan 8.210 nan 0.000 0.413 208 G N 0.250 109.105 108.800 0.092 0.000 3.088 208 G HA2 -0.093 3.886 3.960 0.032 0.000 0.212 208 G HA3 -0.093 3.886 3.960 0.032 0.000 0.212 208 G C 0.416 175.342 174.900 0.043 0.000 1.173 208 G CA -0.287 44.855 45.100 0.069 0.000 0.779 208 G HN 0.291 nan 8.290 nan 0.000 0.540 209 N N 0.583 119.306 118.700 0.038 0.000 2.293 209 N HA -0.052 4.708 4.740 0.032 0.000 0.253 209 N C 1.290 176.808 175.510 0.012 0.000 1.248 209 N CA 0.463 53.524 53.050 0.019 0.000 0.845 209 N CB 0.473 38.966 38.487 0.010 0.000 1.073 209 N HN 0.293 nan 8.380 nan 0.000 0.464 210 Q N 0.982 120.792 119.800 0.016 0.000 2.392 210 Q HA 0.021 4.381 4.340 0.032 0.000 0.203 210 Q C 0.728 176.738 176.000 0.016 0.000 0.917 210 Q CA 0.909 56.724 55.803 0.021 0.000 0.939 210 Q CB 0.346 29.106 28.738 0.036 0.000 1.063 210 Q HN 0.869 nan 8.270 nan 0.000 0.516 211 T N -4.419 110.140 114.554 0.008 0.000 3.054 211 T HA 0.187 4.556 4.350 0.032 0.000 0.255 211 T C 1.293 175.967 174.700 -0.042 0.000 1.035 211 T CA 0.298 62.390 62.100 -0.014 0.000 0.941 211 T CB 0.666 69.531 68.868 -0.006 0.000 1.026 211 T HN 0.166 nan 8.240 nan 0.000 0.533 212 G N 0.667 109.442 108.800 -0.042 0.000 3.393 212 G HA2 0.187 4.166 3.960 0.032 0.000 0.255 212 G HA3 0.187 4.166 3.960 0.032 0.000 0.255 212 G C 0.652 175.505 174.900 -0.078 0.000 1.097 212 G CA -0.229 44.832 45.100 -0.065 0.000 0.780 212 G HN 0.315 nan 8.290 nan 0.000 0.540 213 D N 1.310 121.672 120.400 -0.063 0.000 2.264 213 D HA -0.018 4.641 4.640 0.032 0.000 0.208 213 D C 2.314 178.563 176.300 -0.085 0.000 0.966 213 D CA 1.080 55.041 54.000 -0.065 0.000 0.864 213 D CB 0.222 40.994 40.800 -0.046 0.000 0.933 213 D HN 0.366 nan 8.370 nan 0.000 0.499 214 A N -0.006 122.760 122.820 -0.091 0.000 2.348 214 A HA 0.213 4.552 4.320 0.032 0.000 0.224 214 A C 1.433 178.943 177.584 -0.122 0.000 1.227 214 A CA 0.447 52.425 52.037 -0.098 0.000 0.885 214 A CB -0.008 18.942 19.000 -0.084 0.000 0.933 214 A HN 0.282 nan 8.150 nan 0.000 0.506 215 T N -2.939 111.529 114.554 -0.143 0.000 2.847 215 T HA 0.375 4.744 4.350 0.032 0.000 0.237 215 T C 1.463 176.008 174.700 -0.259 0.000 1.049 215 T CA 0.007 62.003 62.100 -0.173 0.000 1.107 215 T CB -0.526 68.253 68.868 -0.148 0.000 2.638 215 T HN -0.043 nan 8.240 nan 0.000 0.487 216 L N 0.739 121.765 121.223 -0.330 0.000 2.043 216 L HA -0.108 4.251 4.340 0.032 0.000 0.212 216 L C 3.281 179.665 176.870 -0.810 0.000 1.075 216 L CA 1.544 56.014 54.840 -0.617 0.000 0.752 216 L CB -0.574 41.070 42.059 -0.691 0.000 0.891 216 L HN 0.490 nan 8.230 nan 0.000 0.432 217 R N -0.350 119.866 120.500 -0.473 0.000 2.139 217 R HA -0.198 4.161 4.340 0.032 0.000 0.243 217 R C 2.354 178.509 176.300 -0.241 0.000 1.145 217 R CA 1.332 57.261 56.100 -0.285 0.000 0.976 217 R CB -0.492 29.732 30.300 -0.126 0.000 0.866 217 R HN 0.402 nan 8.270 nan 0.000 0.449 218 A N 0.167 122.844 122.820 -0.240 0.000 2.019 218 A HA -0.079 4.261 4.320 0.032 0.000 0.219 218 A C 2.104 179.569 177.584 -0.198 0.000 1.164 218 A CA 1.713 53.641 52.037 -0.181 0.000 0.644 218 A CB -0.525 18.384 19.000 -0.152 0.000 0.805 218 A HN 0.475 nan 8.150 nan 0.000 0.449 219 G N -2.240 106.389 108.800 -0.285 0.000 3.088 219 G HA2 0.384 4.363 3.960 0.032 0.000 0.217 219 G HA3 0.384 4.363 3.960 0.032 0.000 0.217 219 G C 0.264 175.082 174.900 -0.137 0.000 1.159 219 G CA -0.388 44.574 45.100 -0.229 0.000 0.760 219 G HN 0.380 nan 8.290 nan 0.000 0.550 220 F N 0.319 120.071 119.950 -0.329 0.000 2.470 220 F HA 0.366 4.913 4.527 0.033 0.000 0.329 220 F C -1.968 173.439 175.800 -0.656 0.000 1.072 220 F CA -2.853 54.793 58.000 -0.591 0.000 0.989 220 F CB 1.926 40.652 39.000 -0.456 0.000 1.193 220 F HN -0.182 nan 8.300 nan 0.000 0.481 221 P HA -0.017 nan 4.420 nan 0.000 0.264 221 P C -0.174 176.891 177.300 -0.392 0.000 1.183 221 P CA 0.125 62.795 63.100 -0.717 0.000 0.763 221 P CB 0.701 31.722 31.700 -1.132 0.000 0.807 222 K N 1.915 122.200 120.400 -0.190 0.000 2.365 222 K HA -0.109 4.230 4.320 0.032 0.000 0.199 222 K C 0.826 177.431 176.600 0.009 0.000 1.045 222 K CA 1.273 57.521 56.287 -0.066 0.000 0.962 222 K CB -0.451 32.020 32.500 -0.050 0.000 0.759 222 K HN 0.556 nan 8.250 nan 0.000 0.469 223 D N -1.865 118.546 120.400 0.018 0.000 2.347 223 D HA -0.090 4.569 4.640 0.032 0.000 0.213 223 D C -0.105 176.359 176.300 0.274 0.000 0.985 223 D CA -0.057 54.016 54.000 0.122 0.000 0.879 223 D CB -0.066 40.799 40.800 0.108 0.000 0.919 223 D HN -0.042 nan 8.370 nan 0.000 0.526 224 W N 1.566 122.884 121.300 0.030 0.000 2.181 224 W HA 0.272 4.951 4.660 0.031 0.000 0.335 224 W C 0.087 176.650 176.519 0.073 0.000 1.310 224 W CA -1.558 55.816 57.345 0.049 0.000 1.226 224 W CB 0.278 29.731 29.460 -0.011 0.000 1.155 224 W HN -0.267 nan 8.180 nan 0.000 0.565 225 V N 4.878 124.978 119.914 0.310 0.000 2.455 225 V HA 0.267 4.406 4.120 0.032 0.000 0.273 225 V C 0.113 176.298 176.094 0.152 0.000 1.045 225 V CA -0.565 61.881 62.300 0.244 0.000 0.976 225 V CB 0.329 32.321 31.823 0.282 0.000 0.993 225 V HN 0.251 nan 8.190 nan 0.000 0.475 226 V N 3.867 123.775 119.914 -0.009 0.000 2.709 226 V HA 0.926 5.065 4.120 0.032 0.000 0.308 226 V C 0.357 176.178 176.094 -0.455 0.000 1.062 226 V CA -0.330 61.824 62.300 -0.245 0.000 0.901 226 V CB 2.050 33.957 31.823 0.140 0.000 1.003 226 V HN 0.957 nan 8.190 nan 0.000 0.425 227 G N 2.767 111.030 108.800 -0.896 0.000 2.667 227 G HA2 0.866 4.845 3.960 0.032 0.000 0.298 227 G HA3 0.866 4.845 3.960 0.032 0.000 0.298 227 G C -1.431 173.335 174.900 -0.223 0.000 1.377 227 G CA -0.464 44.413 45.100 -0.371 0.000 0.964 227 G HN 0.841 nan 8.290 nan 0.000 0.493 228 E N -0.209 119.932 120.200 -0.097 0.000 2.429 228 E HA 0.687 5.056 4.350 0.032 0.000 0.280 228 E C -1.366 175.202 176.600 -0.054 0.000 1.068 228 E CA -1.247 55.117 56.400 -0.060 0.000 0.837 228 E CB 1.641 31.327 29.700 -0.022 0.000 1.357 228 E HN 0.423 nan 8.360 nan 0.000 0.455 229 K N 0.398 120.790 120.400 -0.014 0.000 2.463 229 K HA 0.524 4.863 4.320 0.032 0.000 0.255 229 K C -0.996 175.622 176.600 0.030 0.000 0.942 229 K CA -0.286 56.020 56.287 0.032 0.000 0.814 229 K CB 1.437 34.005 32.500 0.113 0.000 1.122 229 K HN 0.774 nan 8.250 nan 0.000 0.425 230 T N 0.023 114.582 114.554 0.009 0.000 2.847 230 T HA 0.803 5.173 4.350 0.032 0.000 0.279 230 T C 0.400 175.113 174.700 0.021 0.000 0.984 230 T CA -0.630 61.462 62.100 -0.014 0.000 0.988 230 T CB 1.514 70.359 68.868 -0.037 0.000 1.040 230 T HN 0.565 nan 8.240 nan 0.000 0.528 231 G N -0.328 108.478 108.800 0.009 0.000 2.696 231 G HA2 0.593 4.573 3.960 0.032 0.000 0.295 231 G HA3 0.593 4.573 3.960 0.032 0.000 0.295 231 G C -1.326 173.591 174.900 0.028 0.000 1.398 231 G CA -0.842 44.291 45.100 0.055 0.000 0.920 231 G HN 0.838 nan 8.290 nan 0.000 0.492 232 T N -0.017 114.558 114.554 0.036 0.000 3.011 232 T HA 0.566 4.935 4.350 0.032 0.000 0.303 232 T C -0.169 174.559 174.700 0.047 0.000 0.997 232 T CA -0.437 61.674 62.100 0.019 0.000 1.007 232 T CB 0.577 69.426 68.868 -0.032 0.000 1.017 232 T HN 1.246 nan 8.240 nan 0.000 0.443 233 C N 1.063 120.400 119.300 0.061 0.000 3.108 233 C HA 1.006 5.485 4.460 0.032 0.000 0.321 233 C C 0.845 175.866 174.990 0.051 0.000 1.357 233 C CA -1.257 57.801 59.018 0.067 0.000 1.562 233 C CB 0.392 28.189 27.740 0.096 0.000 2.003 233 C HN 1.049 nan 8.230 nan 0.000 0.460 234 A N 1.024 123.873 122.820 0.047 0.000 2.409 234 A HA 0.450 4.789 4.320 0.032 0.000 0.246 234 A C 0.797 178.405 177.584 0.040 0.000 1.099 234 A CA 0.512 52.571 52.037 0.036 0.000 0.789 234 A CB -0.372 18.647 19.000 0.032 0.000 1.053 234 A HN 1.490 nan 8.150 nan 0.000 0.503 235 N N -0.892 117.827 118.700 0.031 0.000 2.725 235 N HA -0.203 4.556 4.740 0.032 0.000 0.249 235 N C 0.751 176.286 175.510 0.041 0.000 1.103 235 N CA 2.403 55.471 53.050 0.031 0.000 0.707 235 N CB -1.539 36.966 38.487 0.029 0.000 1.043 235 N HN 2.154 nan 8.380 nan 0.000 0.553 236 G N -1.959 106.865 108.800 0.040 0.000 2.132 236 G HA2 -0.143 3.836 3.960 0.032 0.000 0.228 236 G HA3 -0.143 3.836 3.960 0.032 0.000 0.228 236 G C 0.449 175.387 174.900 0.063 0.000 1.000 236 G CA 0.470 45.595 45.100 0.042 0.000 0.693 236 G HN 0.885 nan 8.290 nan 0.000 0.515 237 G N -0.534 108.314 108.800 0.079 0.000 2.380 237 G HA2 0.597 4.576 3.960 0.032 0.000 0.262 237 G HA3 0.597 4.576 3.960 0.032 0.000 0.262 237 G C -0.130 174.814 174.900 0.073 0.000 1.243 237 G CA -0.063 45.104 45.100 0.111 0.000 0.865 237 G HN 0.720 nan 8.290 nan 0.000 0.513 238 R N 1.490 122.026 120.500 0.060 0.000 2.518 238 R HA 0.309 4.668 4.340 0.032 0.000 0.287 238 R C -1.111 175.165 176.300 -0.039 0.000 1.135 238 R CA -0.627 55.476 56.100 0.004 0.000 0.967 238 R CB 0.718 31.006 30.300 -0.019 0.000 1.212 238 R HN 0.588 nan 8.270 nan 0.000 0.422 239 N N 1.921 120.577 118.700 -0.073 0.000 2.405 239 N HA 0.464 5.223 4.740 0.032 0.000 0.285 239 N C -1.724 173.662 175.510 -0.207 0.000 1.262 239 N CA -0.730 52.191 53.050 -0.215 0.000 0.773 239 N CB 2.100 40.429 38.487 -0.264 0.000 1.490 239 N HN 0.490 nan 8.380 nan 0.000 0.486 240 D N 0.629 120.858 120.400 -0.285 0.000 2.931 240 D HA 0.430 5.089 4.640 0.032 0.000 0.215 240 D C -1.132 175.088 176.300 -0.133 0.000 1.297 240 D CA -0.390 53.514 54.000 -0.159 0.000 0.892 240 D CB 1.329 42.046 40.800 -0.138 0.000 1.642 240 D HN 0.536 nan 8.370 nan 0.000 0.560 241 I N 0.283 120.842 120.570 -0.018 0.000 2.828 241 I HA 1.036 5.225 4.170 0.032 0.000 0.302 241 I C 0.226 176.449 176.117 0.177 0.000 1.101 241 I CA -0.489 60.876 61.300 0.108 0.000 1.031 241 I CB 2.281 40.399 38.000 0.196 0.000 1.231 241 I HN 0.492 nan 8.210 nan 0.000 0.427 242 G N 3.635 112.587 108.800 0.254 0.000 2.455 242 G HA2 0.350 4.329 3.960 0.032 0.000 0.223 242 G HA3 0.350 4.329 3.960 0.032 0.000 0.223 242 G C -1.741 173.369 174.900 0.350 0.000 1.226 242 G CA -0.235 45.009 45.100 0.240 0.000 0.948 242 G HN 1.120 nan 8.290 nan 0.000 0.478 243 F N -0.286 119.784 119.950 0.200 0.000 2.629 243 F HA 0.930 5.476 4.527 0.032 0.000 0.316 243 F C -1.105 174.891 175.800 0.327 0.000 1.081 243 F CA -2.072 56.041 58.000 0.188 0.000 0.954 243 F CB 1.856 40.922 39.000 0.111 0.000 1.337 243 F HN 0.877 nan 8.300 nan 0.000 0.474 244 F N -0.635 119.420 119.950 0.175 0.000 2.619 244 F HA 0.743 5.289 4.527 0.031 0.000 0.308 244 F C -1.709 174.157 175.800 0.110 0.000 1.097 244 F CA -1.461 56.530 58.000 -0.015 0.000 0.953 244 F CB 1.967 40.853 39.000 -0.190 0.000 1.287 244 F HN 0.475 nan 8.300 nan 0.000 0.446 245 K N 2.247 122.788 120.400 0.234 0.000 2.307 245 K HA 0.852 5.192 4.320 0.032 0.000 0.263 245 K C -1.155 175.339 176.600 -0.177 0.000 0.973 245 K CA -0.949 55.384 56.287 0.077 0.000 0.846 245 K CB 2.018 34.620 32.500 0.170 0.000 1.100 245 K HN 0.925 nan 8.250 nan 0.000 0.438 246 A N 2.522 125.168 122.820 -0.290 0.000 2.520 246 A HA 0.302 4.641 4.320 0.032 0.000 0.298 246 A C -0.648 176.849 177.584 -0.145 0.000 1.051 246 A CA -0.634 51.063 52.037 -0.567 0.000 0.690 246 A CB 1.093 19.285 19.000 -1.345 0.000 1.281 246 A HN 0.837 nan 8.150 nan 0.000 0.402 247 Q N 0.632 120.415 119.800 -0.029 0.000 2.434 247 Q HA -0.241 4.118 4.340 0.032 0.000 0.299 247 Q C -0.246 175.753 176.000 -0.003 0.000 1.286 247 Q CA 1.092 56.910 55.803 0.026 0.000 0.872 247 Q CB -1.393 27.375 28.738 0.050 0.000 1.193 247 Q HN 0.971 nan 8.270 nan 0.000 0.466 248 E N -2.193 117.997 120.200 -0.017 0.000 2.791 248 E HA -0.248 4.121 4.350 0.032 0.000 0.271 248 E C -0.456 176.091 176.600 -0.088 0.000 1.044 248 E CA 1.448 57.827 56.400 -0.035 0.000 0.814 248 E CB -0.597 29.090 29.700 -0.022 0.000 1.400 248 E HN 0.487 nan 8.360 nan 0.000 0.423 249 R N 0.281 120.709 120.500 -0.121 0.000 2.686 249 R HA 0.438 4.797 4.340 0.032 0.000 0.286 249 R C -0.985 175.082 176.300 -0.388 0.000 0.969 249 R CA -1.013 54.920 56.100 -0.279 0.000 0.898 249 R CB 1.464 31.571 30.300 -0.321 0.000 1.183 249 R HN -0.082 nan 8.270 nan 0.000 0.456 250 D N 1.452 121.493 120.400 -0.599 0.000 2.163 250 D HA 0.364 5.023 4.640 0.032 0.000 0.248 250 D C -0.890 174.852 176.300 -0.931 0.000 1.035 250 D CA 0.057 53.704 54.000 -0.588 0.000 0.872 250 D CB 1.203 41.582 40.800 -0.702 0.000 1.183 250 D HN 0.265 nan 8.370 nan 0.000 0.445 251 Y N -0.274 119.726 120.300 -0.499 0.000 2.553 251 Y HA 0.607 5.176 4.550 0.032 0.000 0.347 251 Y C -0.060 175.696 175.900 -0.240 0.000 1.019 251 Y CA -1.262 56.499 58.100 -0.566 0.000 1.032 251 Y CB 1.931 39.660 38.460 -1.217 0.000 1.284 251 Y HN 0.387 nan 8.280 nan 0.000 0.466 252 A N 1.600 124.484 122.820 0.106 0.000 2.337 252 A HA 0.830 5.170 4.320 0.032 0.000 0.329 252 A C -1.533 176.166 177.584 0.192 0.000 1.146 252 A CA -0.790 51.381 52.037 0.224 0.000 0.800 252 A CB 1.503 20.677 19.000 0.289 0.000 1.220 252 A HN 0.644 nan 8.150 nan 0.000 0.472 253 V N 1.050 121.125 119.914 0.267 0.000 2.841 253 V HA 0.847 4.986 4.120 0.032 0.000 0.310 253 V C -0.623 175.634 176.094 0.272 0.000 1.090 253 V CA 0.115 62.600 62.300 0.309 0.000 0.930 253 V CB 1.920 34.035 31.823 0.486 0.000 1.014 253 V HN 1.811 nan 8.190 nan 0.000 0.425 254 A N 5.401 128.361 122.820 0.234 0.000 2.359 254 A HA 0.864 5.203 4.320 0.032 0.000 0.303 254 A C -1.480 176.153 177.584 0.081 0.000 1.066 254 A CA -0.496 51.642 52.037 0.168 0.000 0.730 254 A CB 1.904 21.082 19.000 0.297 0.000 1.211 254 A HN 1.095 nan 8.150 nan 0.000 0.439 255 V N 2.971 122.803 119.914 -0.137 0.000 2.483 255 V HA 0.478 4.617 4.120 0.032 0.000 0.297 255 V C -1.460 174.320 176.094 -0.523 0.000 1.027 255 V CA -0.364 61.825 62.300 -0.185 0.000 0.855 255 V CB 1.189 32.947 31.823 -0.108 0.000 0.995 255 V HN 0.792 nan 8.190 nan 0.000 0.424 256 Y N 2.439 122.555 120.300 -0.306 0.000 2.350 256 Y HA 0.692 5.260 4.550 0.031 0.000 0.338 256 Y C 0.502 176.098 175.900 -0.507 0.000 0.961 256 Y CA -0.608 57.211 58.100 -0.469 0.000 1.100 256 Y CB 2.452 40.408 38.460 -0.839 0.000 1.179 256 Y HN 0.709 nan 8.280 nan 0.000 0.454 257 T N -1.038 113.472 114.554 -0.072 0.000 2.906 257 T HA 0.768 5.137 4.350 0.032 0.000 0.295 257 T C -0.809 174.004 174.700 0.188 0.000 1.061 257 T CA -0.836 61.295 62.100 0.050 0.000 1.000 257 T CB 1.871 70.743 68.868 0.006 0.000 1.103 257 T HN 0.419 nan 8.240 nan 0.000 0.486 258 T N 1.746 116.444 114.554 0.239 0.000 2.890 258 T HA 0.733 5.102 4.350 0.032 0.000 0.295 258 T C -0.504 174.266 174.700 0.116 0.000 0.993 258 T CA -0.725 61.490 62.100 0.192 0.000 0.979 258 T CB 1.116 70.115 68.868 0.219 0.000 0.967 258 T HN 1.150 nan 8.240 nan 0.000 0.441 259 A N 4.884 127.748 122.820 0.073 0.000 2.984 259 A HA 0.626 4.966 4.320 0.032 0.000 0.320 259 A C -2.334 175.269 177.584 0.031 0.000 1.142 259 A CA -1.304 50.760 52.037 0.045 0.000 0.772 259 A CB 0.718 19.736 19.000 0.029 0.000 1.195 259 A HN 0.460 nan 8.150 nan 0.000 0.459 260 P HA -0.096 nan 4.420 nan 0.000 0.220 260 P C 0.979 178.286 177.300 0.013 0.000 1.148 260 P CA 1.281 64.394 63.100 0.022 0.000 0.803 260 P CB 0.245 31.957 31.700 0.021 0.000 0.782 261 K N -1.275 119.131 120.400 0.011 0.000 2.404 261 K HA 0.169 4.508 4.320 0.032 0.000 0.194 261 K C 0.730 177.330 176.600 0.001 0.000 1.023 261 K CA -0.063 56.227 56.287 0.005 0.000 1.094 261 K CB 0.093 32.596 32.500 0.004 0.000 0.841 261 K HN 0.208 nan 8.250 nan 0.000 0.523 262 L N 1.691 122.915 121.223 0.001 0.000 2.439 262 L HA 0.107 4.466 4.340 0.032 0.000 0.261 262 L C 0.941 177.805 176.870 -0.009 0.000 1.153 262 L CA -0.465 54.371 54.840 -0.006 0.000 0.808 262 L CB 1.156 43.210 42.059 -0.008 0.000 1.126 262 L HN 0.113 nan 8.230 nan 0.000 0.460 263 S N 0.849 116.540 115.700 -0.015 0.000 2.608 263 S HA 0.258 4.747 4.470 0.032 0.000 0.261 263 S C 1.038 175.623 174.600 -0.025 0.000 1.314 263 S CA -0.115 58.074 58.200 -0.019 0.000 0.992 263 S CB 1.383 64.570 63.200 -0.021 0.000 0.935 263 S HN 0.695 nan 8.310 nan 0.000 0.564 264 A N 0.755 123.557 122.820 -0.030 0.000 1.908 264 A HA -0.043 4.297 4.320 0.032 0.000 0.218 264 A C 2.268 179.824 177.584 -0.046 0.000 1.181 264 A CA 1.734 53.747 52.037 -0.040 0.000 0.627 264 A CB -1.391 17.580 19.000 -0.049 0.000 0.818 264 A HN 1.178 nan 8.150 nan 0.000 0.445 265 V N 0.070 119.958 119.914 -0.044 0.000 2.427 265 V HA -0.235 3.904 4.120 0.032 0.000 0.248 265 V C 2.152 178.218 176.094 -0.046 0.000 1.051 265 V CA 2.714 64.985 62.300 -0.047 0.000 1.048 265 V CB -0.588 31.210 31.823 -0.042 0.000 0.666 265 V HN 0.711 nan 8.190 nan 0.000 0.456 266 E N -0.425 119.752 120.200 -0.039 0.000 2.153 266 E HA -0.213 4.156 4.350 0.032 0.000 0.194 266 E C 2.413 178.989 176.600 -0.040 0.000 0.988 266 E CA 1.312 57.690 56.400 -0.037 0.000 0.811 266 E CB -0.119 29.564 29.700 -0.028 0.000 0.746 266 E HN 0.589 nan 8.360 nan 0.000 0.466 267 R N 0.671 121.149 120.500 -0.038 0.000 2.075 267 R HA -0.115 4.244 4.340 0.032 0.000 0.232 267 R C 1.833 178.100 176.300 -0.055 0.000 1.126 267 R CA 1.324 57.401 56.100 -0.038 0.000 0.963 267 R CB -0.129 30.153 30.300 -0.029 0.000 0.858 267 R HN 0.132 nan 8.270 nan 0.000 0.435 268 D N 0.853 121.215 120.400 -0.063 0.000 2.104 268 D HA -0.163 4.497 4.640 0.032 0.000 0.194 268 D C 1.723 177.972 176.300 -0.084 0.000 0.994 268 D CA 1.304 55.257 54.000 -0.078 0.000 0.830 268 D CB -0.174 40.579 40.800 -0.078 0.000 0.959 268 D HN 0.336 nan 8.370 nan 0.000 0.452 269 E N -0.033 120.123 120.200 -0.073 0.000 2.118 269 E HA -0.163 4.206 4.350 0.032 0.000 0.195 269 E C 2.071 178.624 176.600 -0.078 0.000 0.992 269 E CA 0.334 56.690 56.400 -0.074 0.000 0.804 269 E CB -0.090 29.574 29.700 -0.060 0.000 0.741 269 E HN 0.126 nan 8.360 nan 0.000 0.458 270 L N 0.636 121.817 121.223 -0.069 0.000 2.017 270 L HA -0.154 4.206 4.340 0.032 0.000 0.208 270 L C 2.195 179.012 176.870 -0.089 0.000 1.073 270 L CA 1.434 56.232 54.840 -0.070 0.000 0.745 270 L CB -0.311 41.717 42.059 -0.052 0.000 0.894 270 L HN -0.056 nan 8.230 nan 0.000 0.432 271 V N 0.156 120.011 119.914 -0.098 0.000 2.427 271 V HA -0.250 3.889 4.120 0.032 0.000 0.248 271 V C 2.815 178.813 176.094 -0.159 0.000 1.051 271 V CA 1.486 63.711 62.300 -0.125 0.000 1.048 271 V CB -1.410 30.335 31.823 -0.130 0.000 0.666 271 V HN 0.609 nan 8.190 nan 0.000 0.456 272 A N -0.227 122.499 122.820 -0.157 0.000 1.902 272 A HA -0.212 4.128 4.320 0.032 0.000 0.217 272 A C 2.491 179.984 177.584 -0.152 0.000 1.181 272 A CA 2.266 54.194 52.037 -0.181 0.000 0.623 272 A CB -0.699 18.211 19.000 -0.151 0.000 0.818 272 A HN 0.508 nan 8.150 nan 0.000 0.443 273 S N -0.444 115.186 115.700 -0.116 0.000 2.382 273 S HA -0.125 4.364 4.470 0.032 0.000 0.228 273 S C 1.857 176.401 174.600 -0.094 0.000 1.027 273 S CA 1.387 59.529 58.200 -0.097 0.000 0.991 273 S CB -0.437 62.713 63.200 -0.084 0.000 0.823 273 S HN 0.353 nan 8.310 nan 0.000 0.469 274 V N 1.766 121.617 119.914 -0.104 0.000 2.407 274 V HA -0.145 3.994 4.120 0.032 0.000 0.248 274 V C 2.634 178.705 176.094 -0.037 0.000 1.055 274 V CA 1.827 64.074 62.300 -0.088 0.000 1.049 274 V CB -1.553 30.214 31.823 -0.093 0.000 0.662 274 V HN 0.582 nan 8.190 nan 0.000 0.455 275 G N -0.798 107.936 108.800 -0.111 0.000 2.476 275 G HA2 -0.389 3.591 3.960 0.032 0.000 0.218 275 G HA3 -0.389 3.591 3.960 0.032 0.000 0.218 275 G C 1.525 176.459 174.900 0.057 0.000 1.164 275 G CA 1.241 46.264 45.100 -0.129 0.000 0.768 275 G HN 0.494 nan 8.290 nan 0.000 0.560 276 Q N 0.085 119.868 119.800 -0.029 0.000 2.119 276 Q HA -0.015 4.344 4.340 0.032 0.000 0.201 276 Q C 2.666 178.682 176.000 0.026 0.000 0.972 276 Q CA 1.311 57.103 55.803 -0.018 0.000 0.847 276 Q CB -0.452 28.253 28.738 -0.056 0.000 0.903 276 Q HN 0.296 nan 8.270 nan 0.000 0.433 277 V N 0.289 120.221 119.914 0.030 0.000 2.343 277 V HA -0.246 3.893 4.120 0.032 0.000 0.247 277 V C 2.181 178.411 176.094 0.226 0.000 1.051 277 V CA 1.686 64.028 62.300 0.070 0.000 1.036 277 V CB -0.528 31.262 31.823 -0.054 0.000 0.654 277 V HN 0.371 nan 8.190 nan 0.000 0.451 278 I N 0.009 120.744 120.570 0.274 0.000 2.163 278 I HA -0.275 3.915 4.170 0.032 0.000 0.243 278 I C 2.574 178.791 176.117 0.167 0.000 1.085 278 I CA 2.011 63.508 61.300 0.327 0.000 1.347 278 I CB -0.731 37.500 38.000 0.386 0.000 1.044 278 I HN 0.304 nan 8.210 nan 0.000 0.408 279 T N -0.191 114.433 114.554 0.117 0.000 2.684 279 T HA -0.308 4.061 4.350 0.032 0.000 0.267 279 T C 1.848 176.582 174.700 0.057 0.000 1.036 279 T CA 1.735 63.848 62.100 0.023 0.000 1.148 279 T CB -0.317 68.467 68.868 -0.140 0.000 0.863 279 T HN 0.423 nan 8.240 nan 0.000 0.436 280 Q N 0.054 119.891 119.800 0.062 0.000 2.096 280 Q HA -0.091 4.268 4.340 0.032 0.000 0.204 280 Q C 2.318 178.364 176.000 0.075 0.000 0.982 280 Q CA 1.042 56.882 55.803 0.061 0.000 0.850 280 Q CB -0.250 28.524 28.738 0.061 0.000 0.901 280 Q HN 0.403 nan 8.270 nan 0.000 0.422 281 L N 0.558 121.842 121.223 0.102 0.000 2.005 281 L HA -0.176 4.184 4.340 0.032 0.000 0.207 281 L C 2.161 179.032 176.870 0.001 0.000 1.072 281 L CA 1.537 56.400 54.840 0.038 0.000 0.744 281 L CB -0.773 41.258 42.059 -0.046 0.000 0.895 281 L HN 0.378 nan 8.230 nan 0.000 0.433 282 I N 0.465 121.035 120.570 -0.000 0.000 2.264 282 I HA -0.305 3.884 4.170 0.032 0.000 0.248 282 I C 2.581 178.723 176.117 0.042 0.000 1.111 282 I CA 1.318 62.599 61.300 -0.032 0.000 1.382 282 I CB -0.885 37.060 38.000 -0.091 0.000 1.060 282 I HN 0.343 nan 8.210 nan 0.000 0.418 283 L N -0.496 120.779 121.223 0.086 0.000 2.554 283 L HA 0.020 4.379 4.340 0.032 0.000 0.226 283 L C 1.612 178.515 176.870 0.055 0.000 1.137 283 L CA -0.110 54.784 54.840 0.090 0.000 0.863 283 L CB -0.275 41.842 42.059 0.097 0.000 0.985 283 L HN 0.103 nan 8.230 nan 0.000 0.451 284 S N 0.000 115.725 115.700 0.042 0.000 2.498 284 S HA 0.000 4.489 4.470 0.032 0.000 0.327 284 S CA 0.000 58.220 58.200 0.033 0.000 1.107 284 S CB 0.000 63.218 63.200 0.031 0.000 0.593 284 S HN 0.000 nan 8.310 nan 0.000 0.517