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 3ozq_1_A DATA FIRST_RESID 14 DATA SEQUENCE GHMEDXXXQE FPNAVNSFTP SVYKEVLKTE KANFLVSPFS AATLLALAQS DATA SEQUENCE GCRGDTAEEI RQVLHFVGDR EKAEGAVKEV LSKLTNEEYT LHTANKIYVK DATA SEQUENCE TNFSVREEFQ KIAVEVYGAQ SENVDFSEKN DAAKLMNAWV EEQTQHKIQN DATA SEQUENCE LVDPEILNNL TRVVLINALY FNAKWLVPFP PFHTRKSDFH KSAKEVVQVD DATA SEQUENCE TMYLDEQYFN YYECHHLDAK LLELPFKGGA SLTIVLSNQI EGLVSLESKI DATA SEQUENCE KRSFLPHNLT KQLVNVALPK FKIESTVDFK KVLKKLGVKK AFGDEADLSG DATA SEQUENCE IAGEKGDLVI SNIVQKSFID VSEEGVEAAA ATYIPVXXXX XXXXXSPKQF DATA SEQUENCE IVDHPFIFYI KVKGMILFAG RVTTLN 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G C 0.000 174.934 174.900 0.057 0.000 0.946 14 G CA 0.000 45.135 45.100 0.059 0.000 0.502 15 H N 1.000 120.062 119.070 -0.013 0.000 2.473 15 H HA 0.581 5.137 4.556 0.000 0.000 0.327 15 H C 1.207 176.535 175.328 0.000 0.000 1.105 15 H CA -0.550 55.487 56.048 -0.018 0.000 1.280 15 H CB 1.377 31.114 29.762 -0.042 0.000 1.450 15 H HN 0.179 nan 8.280 nan 0.000 0.492 16 M N 2.268 121.566 119.600 -0.503 0.000 2.414 16 M HA 0.178 4.658 4.480 0.000 0.000 0.251 16 M C 1.400 177.618 176.300 -0.137 0.000 1.116 16 M CA 0.423 55.586 55.300 -0.229 0.000 1.056 16 M CB -0.220 32.244 32.600 -0.226 0.000 1.388 16 M HN 0.659 nan 8.290 nan 0.000 0.487 17 E N 1.413 121.539 120.200 -0.122 0.000 2.339 17 E HA -0.141 4.209 4.350 0.000 0.000 0.201 17 E C -0.087 176.536 176.600 0.037 0.000 1.015 17 E CA 0.942 57.353 56.400 0.020 0.000 0.841 17 E CB 0.081 29.876 29.700 0.158 0.000 0.754 17 E HN 0.510 nan 8.360 nan 0.000 0.508 23 E N 0.396 120.668 120.200 0.120 0.000 2.498 23 E HA 0.042 4.392 4.350 0.000 0.000 0.203 23 E C 0.308 177.008 176.600 0.167 0.000 1.013 23 E CA 0.105 56.573 56.400 0.115 0.000 0.927 23 E CB 0.321 30.093 29.700 0.119 0.000 1.012 23 E HN 0.581 nan 8.360 nan 0.000 0.482 24 F N 3.079 123.064 119.950 0.059 0.000 2.179 24 F HA 0.237 4.764 4.527 0.000 0.000 0.292 24 F C -1.015 174.757 175.800 -0.046 0.000 1.089 24 F CA -0.032 57.955 58.000 -0.021 0.000 1.295 24 F CB -0.690 38.312 39.000 0.002 0.000 1.041 24 F HN -0.070 nan 8.300 nan 0.000 0.487 25 P HA -0.196 nan 4.420 nan 0.000 0.217 25 P C 0.887 178.073 177.300 -0.190 0.000 1.148 25 P CA 2.053 65.038 63.100 -0.192 0.000 0.828 25 P CB -0.190 31.485 31.700 -0.041 0.000 0.783 26 N N -1.190 117.444 118.700 -0.110 0.000 2.216 26 N HA -0.068 4.672 4.740 0.000 0.000 0.183 26 N C 1.675 177.120 175.510 -0.108 0.000 1.017 26 N CA 0.921 53.921 53.050 -0.084 0.000 0.861 26 N CB -0.352 38.118 38.487 -0.029 0.000 0.986 26 N HN -0.045 nan 8.380 nan 0.000 0.428 27 A N -0.041 122.695 122.820 -0.140 0.000 1.930 27 A HA -0.050 4.270 4.320 0.000 0.000 0.217 27 A C 2.221 179.708 177.584 -0.163 0.000 1.175 27 A CA 0.980 52.942 52.037 -0.126 0.000 0.627 27 A CB -0.614 18.323 19.000 -0.106 0.000 0.815 27 A HN 0.161 nan 8.150 nan 0.000 0.443 28 V N 1.098 120.826 119.914 -0.310 0.000 2.343 28 V HA -0.258 3.862 4.120 0.000 0.000 0.247 28 V C 2.216 178.269 176.094 -0.069 0.000 1.051 28 V CA 2.143 64.330 62.300 -0.189 0.000 1.036 28 V CB -0.978 30.678 31.823 -0.278 0.000 0.654 28 V HN 0.551 nan 8.190 nan 0.000 0.451 29 N N 0.892 119.514 118.700 -0.129 0.000 2.223 29 N HA -0.124 4.616 4.740 0.000 0.000 0.185 29 N C 2.052 177.489 175.510 -0.123 0.000 1.016 29 N CA 1.781 54.745 53.050 -0.142 0.000 0.863 29 N CB -0.428 37.979 38.487 -0.133 0.000 0.983 29 N HN 0.663 nan 8.380 nan 0.000 0.429 30 S N -0.400 115.263 115.700 -0.062 0.000 2.446 30 S HA 0.009 4.479 4.470 0.000 0.000 0.225 30 S C 1.811 176.430 174.600 0.033 0.000 1.016 30 S CA -0.029 58.151 58.200 -0.034 0.000 0.943 30 S CB -0.554 62.625 63.200 -0.034 0.000 0.786 30 S HN 0.239 nan 8.310 nan 0.000 0.508 31 F N 3.463 123.350 119.950 -0.105 0.000 2.234 31 F HA -0.010 4.517 4.527 0.000 0.000 0.299 31 F C 2.289 178.031 175.800 -0.097 0.000 1.087 31 F CA 1.223 59.184 58.000 -0.065 0.000 1.340 31 F CB -1.118 37.843 39.000 -0.065 0.000 1.031 31 F HN 0.151 nan 8.300 nan 0.000 0.500 32 T N 2.336 116.776 114.554 -0.190 0.000 2.652 32 T HA -0.121 4.229 4.350 0.000 0.000 0.267 32 T C -0.446 173.955 174.700 -0.498 0.000 1.039 32 T CA 2.087 63.946 62.100 -0.403 0.000 1.153 32 T CB -1.438 67.122 68.868 -0.514 0.000 0.863 32 T HN 0.234 nan 8.240 nan 0.000 0.428 33 P HA 0.043 nan 4.420 nan 0.000 0.219 33 P C 1.559 178.799 177.300 -0.100 0.000 1.150 33 P CA 1.013 63.948 63.100 -0.275 0.000 0.814 33 P CB -0.119 31.529 31.700 -0.086 0.000 0.787 34 S N -0.031 115.587 115.700 -0.136 0.000 2.368 34 S HA -0.081 4.389 4.470 0.000 0.000 0.225 34 S C 2.145 176.641 174.600 -0.173 0.000 1.030 34 S CA 1.159 59.298 58.200 -0.103 0.000 0.999 34 S CB -1.202 61.961 63.200 -0.062 0.000 0.844 34 S HN -0.022 nan 8.310 nan 0.000 0.459 35 V N 0.701 120.408 119.914 -0.344 0.000 2.295 35 V HA -0.204 3.916 4.120 0.000 0.000 0.246 35 V C 1.904 177.895 176.094 -0.171 0.000 1.049 35 V CA 1.896 63.990 62.300 -0.343 0.000 1.024 35 V CB -0.764 30.789 31.823 -0.449 0.000 0.648 35 V HN 0.566 nan 8.190 nan 0.000 0.447 36 Y N 1.132 121.321 120.300 -0.185 0.000 2.114 36 Y HA -0.350 4.200 4.550 0.000 0.000 0.282 36 Y C 2.717 178.601 175.900 -0.026 0.000 1.165 36 Y CA 2.460 60.557 58.100 -0.005 0.000 1.148 36 Y CB -0.099 38.423 38.460 0.103 0.000 0.972 36 Y HN 0.140 nan 8.280 nan 0.000 0.504 37 K N -0.158 120.392 120.400 0.251 0.000 2.103 37 K HA -0.253 4.067 4.320 0.000 0.000 0.207 37 K C 1.962 178.551 176.600 -0.017 0.000 1.048 37 K CA 1.846 58.228 56.287 0.157 0.000 0.930 37 K CB -0.115 32.446 32.500 0.101 0.000 0.716 37 K HN 0.237 nan 8.250 nan 0.000 0.444 38 E N 0.089 120.228 120.200 -0.103 0.000 2.046 38 E HA -0.097 4.253 4.350 0.000 0.000 0.190 38 E C 1.839 178.267 176.600 -0.288 0.000 0.982 38 E CA 0.923 57.219 56.400 -0.174 0.000 0.800 38 E CB -0.133 29.452 29.700 -0.192 0.000 0.756 38 E HN 0.071 nan 8.360 nan 0.000 0.449 39 V N 0.927 120.581 119.914 -0.433 0.000 2.392 39 V HA -0.251 3.869 4.120 0.000 0.000 0.249 39 V C 2.465 178.121 176.094 -0.730 0.000 1.059 39 V CA 1.438 63.335 62.300 -0.672 0.000 1.051 39 V CB -0.482 30.770 31.823 -0.951 0.000 0.658 39 V HN 0.308 nan 8.190 nan 0.000 0.455 40 L N -0.354 120.492 121.223 -0.629 0.000 2.064 40 L HA -0.330 4.010 4.340 0.000 0.000 0.216 40 L C 2.664 179.411 176.870 -0.207 0.000 1.077 40 L CA 1.995 56.635 54.840 -0.333 0.000 0.766 40 L CB -0.437 41.580 42.059 -0.070 0.000 0.890 40 L HN 0.350 nan 8.230 nan 0.000 0.435 41 K N -1.649 118.640 120.400 -0.185 0.000 2.103 41 K HA -0.213 4.107 4.320 0.000 0.000 0.207 41 K C 1.981 178.503 176.600 -0.129 0.000 1.048 41 K CA 1.931 58.144 56.287 -0.123 0.000 0.930 41 K CB -0.219 32.214 32.500 -0.113 0.000 0.716 41 K HN 0.289 nan 8.250 nan 0.000 0.444 42 T N -0.046 114.397 114.554 -0.186 0.000 3.015 42 T HA 0.019 4.369 4.350 0.000 0.000 0.250 42 T C -0.022 174.590 174.700 -0.148 0.000 1.057 42 T CA 0.017 62.023 62.100 -0.155 0.000 1.066 42 T CB 0.317 69.083 68.868 -0.170 0.000 0.959 42 T HN -0.039 nan 8.240 nan 0.000 0.488 43 E N 2.225 122.298 120.200 -0.212 0.000 2.200 43 E HA 0.261 4.611 4.350 0.000 0.000 0.283 43 E C 0.268 176.854 176.600 -0.024 0.000 1.015 43 E CA -0.259 56.064 56.400 -0.129 0.000 0.819 43 E CB 1.741 31.305 29.700 -0.226 0.000 1.081 43 E HN 0.347 nan 8.360 nan 0.000 0.397 44 K N 0.865 121.274 120.400 0.016 0.000 2.353 44 K HA 0.379 4.699 4.320 0.000 0.000 0.195 44 K C 0.617 177.250 176.600 0.054 0.000 1.031 44 K CA -0.011 56.294 56.287 0.030 0.000 1.079 44 K CB 0.698 33.206 32.500 0.014 0.000 0.857 44 K HN 0.282 nan 8.250 nan 0.000 0.535 45 A N 0.457 123.323 122.820 0.076 0.000 3.389 45 A HA 0.450 4.770 4.320 0.000 0.000 0.179 45 A C -1.039 176.589 177.584 0.073 0.000 0.848 45 A CA -0.678 51.396 52.037 0.062 0.000 1.090 45 A CB -0.042 18.984 19.000 0.043 0.000 1.808 45 A HN 0.116 nan 8.150 nan 0.000 0.715 46 N N 0.560 119.282 118.700 0.036 0.000 2.508 46 N HA 0.539 5.279 4.740 0.000 0.000 0.264 46 N C -0.772 174.811 175.510 0.122 0.000 1.216 46 N CA 0.545 53.591 53.050 -0.006 0.000 0.943 46 N CB 0.384 38.862 38.487 -0.014 0.000 1.113 46 N HN 0.585 nan 8.380 nan 0.000 0.447 47 F N -1.032 118.913 119.950 -0.008 0.000 2.686 47 F HA 0.721 5.248 4.527 0.000 0.000 0.311 47 F C -1.800 174.050 175.800 0.084 0.000 1.128 47 F CA -1.392 56.616 58.000 0.013 0.000 0.946 47 F CB 0.987 39.942 39.000 -0.075 0.000 1.336 47 F HN 0.229 nan 8.300 nan 0.000 0.457 48 L N 2.608 124.082 121.223 0.418 0.000 2.436 48 L HA 0.901 5.241 4.340 0.000 0.000 0.268 48 L C -1.876 175.286 176.870 0.487 0.000 0.974 48 L CA -0.757 54.329 54.840 0.411 0.000 0.826 48 L CB 1.900 44.206 42.059 0.411 0.000 1.291 48 L HN 0.917 nan 8.230 nan 0.000 0.406 49 V N 3.112 123.319 119.914 0.489 0.000 2.971 49 V HA 0.689 4.809 4.120 0.000 0.000 0.309 49 V C -1.158 175.164 176.094 0.381 0.000 1.130 49 V CA -0.173 62.382 62.300 0.425 0.000 0.964 49 V CB 2.635 34.635 31.823 0.295 0.000 1.029 49 V HN 0.855 nan 8.190 nan 0.000 0.427 50 S N 6.268 122.125 115.700 0.262 0.000 2.426 50 S HA 0.534 5.004 4.470 0.000 0.000 0.236 50 S C -1.965 172.679 174.600 0.073 0.000 1.368 50 S CA -1.327 56.858 58.200 -0.026 0.000 1.154 50 S CB 1.337 64.319 63.200 -0.363 0.000 1.037 50 S HN 0.701 nan 8.310 nan 0.000 0.481 51 P HA -0.094 nan 4.420 nan 0.000 0.216 51 P C 1.197 178.612 177.300 0.191 0.000 1.150 51 P CA 0.713 63.917 63.100 0.173 0.000 0.837 51 P CB -0.016 31.691 31.700 0.011 0.000 0.786 52 F N 0.225 120.150 119.950 -0.041 0.000 2.046 52 F HA -0.230 4.297 4.527 0.000 0.000 0.297 52 F C 2.442 178.187 175.800 -0.092 0.000 1.123 52 F CA 2.039 59.979 58.000 -0.101 0.000 1.199 52 F CB -0.959 37.934 39.000 -0.178 0.000 0.972 52 F HN -0.150 nan 8.300 nan 0.000 0.474 53 S N 0.088 115.583 115.700 -0.342 0.000 2.356 53 S HA -0.162 4.308 4.470 0.000 0.000 0.223 53 S C 2.277 176.649 174.600 -0.379 0.000 1.032 53 S CA 1.178 59.112 58.200 -0.442 0.000 1.005 53 S CB -0.929 62.187 63.200 -0.140 0.000 0.867 53 S HN 0.601 nan 8.310 nan 0.000 0.449 54 A N 1.366 123.961 122.820 -0.375 0.000 1.917 54 A HA 0.025 4.345 4.320 0.000 0.000 0.219 54 A C 2.412 179.809 177.584 -0.312 0.000 1.182 54 A CA 2.070 53.795 52.037 -0.519 0.000 0.633 54 A CB -1.343 16.917 19.000 -1.233 0.000 0.819 54 A HN 0.708 nan 8.150 nan 0.000 0.448 55 A N -0.329 122.347 122.820 -0.241 0.000 1.902 55 A HA -0.123 4.197 4.320 0.000 0.000 0.217 55 A C 2.456 179.915 177.584 -0.209 0.000 1.181 55 A CA 2.634 54.520 52.037 -0.252 0.000 0.623 55 A CB -1.467 17.341 19.000 -0.319 0.000 0.818 55 A HN 0.844 nan 8.150 nan 0.000 0.443 56 T N -2.207 112.170 114.554 -0.296 0.000 2.867 56 T HA -0.101 4.249 4.350 0.000 0.000 0.268 56 T C 1.719 176.399 174.700 -0.034 0.000 1.057 56 T CA 1.453 63.471 62.100 -0.137 0.000 1.136 56 T CB -0.357 68.345 68.868 -0.276 0.000 0.874 56 T HN 0.172 nan 8.240 nan 0.000 0.466 57 L N 0.436 121.588 121.223 -0.118 0.000 2.044 57 L HA 0.322 4.662 4.340 0.000 0.000 0.205 57 L C 2.287 179.098 176.870 -0.098 0.000 1.075 57 L CA 1.280 56.063 54.840 -0.095 0.000 0.747 57 L CB -1.162 40.843 42.059 -0.089 0.000 0.903 57 L HN 0.302 nan 8.230 nan 0.000 0.435 58 L N -0.189 120.980 121.223 -0.091 0.000 2.131 58 L HA -0.063 4.277 4.340 0.000 0.000 0.210 58 L C 2.446 179.279 176.870 -0.062 0.000 1.092 58 L CA 1.870 56.673 54.840 -0.061 0.000 0.759 58 L CB -0.875 41.155 42.059 -0.048 0.000 0.903 58 L HN 0.285 nan 8.230 nan 0.000 0.435 59 A N -0.706 122.098 122.820 -0.028 0.000 1.933 59 A HA -0.183 4.137 4.320 0.000 0.000 0.218 59 A C 2.324 179.758 177.584 -0.251 0.000 1.175 59 A CA 1.798 53.874 52.037 0.064 0.000 0.628 59 A CB -0.841 18.360 19.000 0.336 0.000 0.814 59 A HN 0.497 nan 8.150 nan 0.000 0.444 60 L N -0.617 120.235 121.223 -0.618 0.000 1.989 60 L HA -0.214 4.126 4.340 0.000 0.000 0.211 60 L C 2.939 179.617 176.870 -0.321 0.000 1.071 60 L CA 1.708 55.911 54.840 -1.062 0.000 0.749 60 L CB -0.634 40.978 42.059 -0.746 0.000 0.890 60 L HN 0.439 nan 8.230 nan 0.000 0.431 61 A N -0.609 122.147 122.820 -0.107 0.000 1.873 61 A HA -0.355 3.965 4.320 0.000 0.000 0.218 61 A C 2.184 179.755 177.584 -0.022 0.000 1.193 61 A CA 2.221 54.272 52.037 0.022 0.000 0.629 61 A CB -0.933 18.055 19.000 -0.019 0.000 0.826 61 A HN 0.663 nan 8.150 nan 0.000 0.447 62 Q N 0.129 119.894 119.800 -0.060 0.000 2.152 62 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 62 Q C 2.187 178.167 176.000 -0.032 0.000 0.985 62 Q CA 2.352 58.124 55.803 -0.052 0.000 0.863 62 Q CB -0.239 28.485 28.738 -0.023 0.000 0.904 62 Q HN 0.815 nan 8.270 nan 0.000 0.422 63 S N -1.531 114.160 115.700 -0.016 0.000 2.447 63 S HA -0.033 4.437 4.470 0.000 0.000 0.233 63 S C 1.646 176.298 174.600 0.086 0.000 1.006 63 S CA 0.921 59.144 58.200 0.038 0.000 0.957 63 S CB -0.044 63.174 63.200 0.031 0.000 0.773 63 S HN 0.453 nan 8.310 nan 0.000 0.507 64 G N -0.404 108.445 108.800 0.082 0.000 3.088 64 G HA2 0.294 4.254 3.960 0.000 0.000 0.217 64 G HA3 0.294 4.254 3.960 0.000 0.000 0.217 64 G C 0.318 175.102 174.900 -0.193 0.000 1.159 64 G CA -0.074 44.933 45.100 -0.155 0.000 0.760 64 G HN 0.532 nan 8.290 nan 0.000 0.550 65 C N -0.139 119.087 119.300 -0.122 0.000 2.328 65 C HA 0.885 5.345 4.460 0.000 0.000 0.378 65 C C 0.181 175.112 174.990 -0.098 0.000 1.249 65 C CA -0.883 58.059 59.018 -0.126 0.000 2.204 65 C CB 1.456 29.124 27.740 -0.120 0.000 2.218 65 C HN 0.299 nan 8.230 nan 0.000 0.564 66 R N -0.387 120.054 120.500 -0.097 0.000 2.799 66 R HA 0.571 4.911 4.340 0.000 0.000 0.270 66 R C 0.400 176.655 176.300 -0.076 0.000 1.010 66 R CA 0.480 56.532 56.100 -0.080 0.000 0.916 66 R CB 0.890 31.143 30.300 -0.079 0.000 1.228 66 R HN 1.179 nan 8.270 nan 0.000 0.469 67 G N 1.801 110.562 108.800 -0.064 0.000 2.596 67 G HA2 -0.399 3.561 3.960 0.000 0.000 0.295 67 G HA3 -0.399 3.561 3.960 0.000 0.000 0.295 67 G C 0.337 175.200 174.900 -0.061 0.000 1.240 67 G CA 0.933 45.998 45.100 -0.059 0.000 0.985 67 G HN 0.601 nan 8.290 nan 0.000 0.555 68 D N -0.072 120.293 120.400 -0.059 0.000 2.183 68 D HA 0.115 4.755 4.640 0.000 0.000 0.203 68 D C 2.692 178.948 176.300 -0.074 0.000 0.969 68 D CA 1.841 55.806 54.000 -0.059 0.000 0.842 68 D CB -0.453 40.317 40.800 -0.050 0.000 0.957 68 D HN 0.446 nan 8.370 nan 0.000 0.484 69 T N 0.455 114.958 114.554 -0.086 0.000 2.570 69 T HA -0.263 4.087 4.350 0.000 0.000 0.266 69 T C 2.061 176.694 174.700 -0.112 0.000 1.071 69 T CA 1.983 64.016 62.100 -0.112 0.000 1.172 69 T CB -0.597 68.198 68.868 -0.122 0.000 0.864 69 T HN 0.231 nan 8.240 nan 0.000 0.421 70 A N 0.953 123.715 122.820 -0.097 0.000 1.972 70 A HA -0.099 4.221 4.320 0.000 0.000 0.219 70 A C 2.199 179.738 177.584 -0.075 0.000 1.169 70 A CA 2.003 53.988 52.037 -0.086 0.000 0.635 70 A CB -0.573 18.381 19.000 -0.076 0.000 0.810 70 A HN 0.503 nan 8.150 nan 0.000 0.446 71 E N 0.326 120.483 120.200 -0.072 0.000 2.072 71 E HA -0.149 4.201 4.350 0.000 0.000 0.191 71 E C 1.846 178.406 176.600 -0.067 0.000 0.985 71 E CA 1.599 57.960 56.400 -0.064 0.000 0.801 71 E CB -0.281 29.384 29.700 -0.057 0.000 0.750 71 E HN 0.684 nan 8.360 nan 0.000 0.452 72 E N -0.004 120.152 120.200 -0.074 0.000 2.023 72 E HA -0.201 4.149 4.350 0.000 0.000 0.196 72 E C 2.187 178.740 176.600 -0.078 0.000 1.003 72 E CA 1.611 57.966 56.400 -0.076 0.000 0.809 72 E CB -0.263 29.387 29.700 -0.084 0.000 0.755 72 E HN 0.338 nan 8.360 nan 0.000 0.449 73 I N 0.643 121.162 120.570 -0.086 0.000 2.236 73 I HA -0.341 3.829 4.170 0.000 0.000 0.249 73 I C 2.748 178.839 176.117 -0.043 0.000 1.102 73 I CA 1.125 62.383 61.300 -0.071 0.000 1.365 73 I CB -0.308 37.644 38.000 -0.079 0.000 1.051 73 I HN 0.104 nan 8.210 nan 0.000 0.420 74 R N 0.563 121.042 120.500 -0.035 0.000 2.075 74 R HA -0.221 4.119 4.340 0.000 0.000 0.232 74 R C 2.354 178.633 176.300 -0.034 0.000 1.126 74 R CA 1.697 57.796 56.100 -0.001 0.000 0.963 74 R CB -0.269 30.012 30.300 -0.032 0.000 0.858 74 R HN 0.464 nan 8.270 nan 0.000 0.435 75 Q N 0.480 120.223 119.800 -0.095 0.000 2.084 75 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 75 Q C 2.015 177.817 176.000 -0.329 0.000 0.978 75 Q CA 2.060 57.746 55.803 -0.196 0.000 0.844 75 Q CB -0.087 28.563 28.738 -0.147 0.000 0.898 75 Q HN 0.327 nan 8.270 nan 0.000 0.426 76 V N -0.191 119.621 119.914 -0.171 0.000 2.488 76 V HA -0.113 4.007 4.120 0.000 0.000 0.246 76 V C 1.966 178.006 176.094 -0.090 0.000 1.046 76 V CA 1.161 63.399 62.300 -0.103 0.000 1.053 76 V CB -0.354 31.481 31.823 0.020 0.000 0.679 76 V HN 0.386 nan 8.190 nan 0.000 0.458 77 L N 0.119 121.264 121.223 -0.130 0.000 2.622 77 L HA 0.092 4.432 4.340 0.000 0.000 0.233 77 L C 1.223 178.095 176.870 0.003 0.000 1.156 77 L CA 0.748 55.462 54.840 -0.210 0.000 0.866 77 L CB -1.101 40.877 42.059 -0.134 0.000 0.980 77 L HN 0.501 nan 8.230 nan 0.000 0.448 78 H N -0.778 118.307 119.070 0.026 0.000 2.580 78 H HA -0.241 4.315 4.556 0.000 0.000 0.316 78 H C 0.340 175.771 175.328 0.172 0.000 1.073 78 H CA 0.604 56.698 56.048 0.077 0.000 1.135 78 H CB -1.033 28.762 29.762 0.054 0.000 1.437 78 H HN 0.130 nan 8.280 nan 0.000 0.404 79 F N 0.632 120.619 119.950 0.061 0.000 2.370 79 F HA 0.283 4.810 4.527 0.000 0.000 0.319 79 F C 0.795 176.627 175.800 0.054 0.000 1.129 79 F CA -0.881 57.170 58.000 0.085 0.000 1.109 79 F CB 0.741 39.778 39.000 0.062 0.000 1.262 79 F HN -0.067 nan 8.300 nan 0.000 0.534 80 V N 2.212 122.183 119.914 0.096 0.000 3.051 80 V HA 0.459 4.579 4.120 0.000 0.000 0.306 80 V C 1.078 177.025 176.094 -0.245 0.000 1.083 80 V CA 0.107 62.348 62.300 -0.097 0.000 1.104 80 V CB 0.393 32.166 31.823 -0.083 0.000 1.027 80 V HN 0.881 nan 8.190 nan 0.000 0.483 81 G N 1.543 110.263 108.800 -0.134 0.000 2.414 81 G HA2 -0.144 3.816 3.960 0.000 0.000 0.215 81 G HA3 -0.144 3.816 3.960 0.000 0.000 0.215 81 G C 0.486 175.283 174.900 -0.172 0.000 1.188 81 G CA 0.852 45.874 45.100 -0.130 0.000 0.783 81 G HN 0.880 nan 8.290 nan 0.000 0.537 82 D N -0.706 119.590 120.400 -0.174 0.000 2.414 82 D HA 0.217 4.857 4.640 0.000 0.000 0.242 82 D C 1.556 177.716 176.300 -0.234 0.000 1.129 82 D CA -0.385 53.506 54.000 -0.181 0.000 0.885 82 D CB 0.763 41.459 40.800 -0.173 0.000 1.198 82 D HN -0.141 nan 8.370 nan 0.000 0.437 83 R N 2.174 122.559 120.500 -0.191 0.000 2.153 83 R HA -0.066 4.274 4.340 0.000 0.000 0.218 83 R C 1.716 177.904 176.300 -0.188 0.000 1.072 83 R CA 0.759 56.752 56.100 -0.179 0.000 0.990 83 R CB -0.285 29.947 30.300 -0.113 0.000 0.889 83 R HN 0.732 nan 8.270 nan 0.000 0.452 84 E N 0.449 120.521 120.200 -0.214 0.000 2.106 84 E HA -0.147 4.203 4.350 0.000 0.000 0.192 84 E C 1.391 177.814 176.600 -0.295 0.000 0.984 84 E CA 0.920 57.173 56.400 -0.245 0.000 0.806 84 E CB -0.099 29.422 29.700 -0.299 0.000 0.750 84 E HN 0.174 nan 8.360 nan 0.000 0.458 85 K N 1.100 121.295 120.400 -0.342 0.000 1.984 85 K HA -0.033 4.287 4.320 0.000 0.000 0.209 85 K C 2.505 178.969 176.600 -0.227 0.000 1.046 85 K CA 1.060 57.204 56.287 -0.239 0.000 0.934 85 K CB -0.375 32.010 32.500 -0.191 0.000 0.717 85 K HN 0.174 nan 8.250 nan 0.000 0.438 86 A N 2.312 124.878 122.820 -0.423 0.000 1.884 86 A HA -0.285 4.035 4.320 0.000 0.000 0.219 86 A C 2.069 179.496 177.584 -0.262 0.000 1.197 86 A CA 2.094 53.728 52.037 -0.672 0.000 0.637 86 A CB -0.698 17.772 19.000 -0.884 0.000 0.827 86 A HN 0.396 nan 8.150 nan 0.000 0.450 87 E N -1.045 119.020 120.200 -0.226 0.000 2.077 87 E HA -0.098 4.252 4.350 0.000 0.000 0.193 87 E C 2.206 178.659 176.600 -0.246 0.000 0.989 87 E CA 0.766 57.014 56.400 -0.253 0.000 0.800 87 E CB -0.432 29.169 29.700 -0.166 0.000 0.746 87 E HN 0.623 nan 8.360 nan 0.000 0.452 88 G N 1.388 110.098 108.800 -0.149 0.000 2.418 88 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 88 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 88 G C 1.725 176.577 174.900 -0.080 0.000 1.158 88 G CA 0.943 45.997 45.100 -0.076 0.000 0.771 88 G HN 0.344 nan 8.290 nan 0.000 0.545 89 A N 0.183 122.955 122.820 -0.080 0.000 1.883 89 A HA 0.029 4.349 4.320 0.000 0.000 0.217 89 A C 2.605 180.026 177.584 -0.272 0.000 1.186 89 A CA 1.990 53.973 52.037 -0.089 0.000 0.624 89 A CB -0.766 18.235 19.000 0.001 0.000 0.822 89 A HN 0.281 nan 8.150 nan 0.000 0.444 90 V N 0.273 119.914 119.914 -0.454 0.000 2.407 90 V HA -0.228 3.892 4.120 0.000 0.000 0.248 90 V C 2.551 178.507 176.094 -0.230 0.000 1.055 90 V CA 2.396 64.404 62.300 -0.487 0.000 1.049 90 V CB -0.646 30.872 31.823 -0.507 0.000 0.662 90 V HN 0.669 nan 8.190 nan 0.000 0.455 91 K N 0.838 121.093 120.400 -0.241 0.000 2.097 91 K HA -0.211 4.109 4.320 0.000 0.000 0.206 91 K C 2.083 178.649 176.600 -0.057 0.000 1.049 91 K CA 1.927 58.119 56.287 -0.159 0.000 0.933 91 K CB -0.269 32.135 32.500 -0.159 0.000 0.717 91 K HN 0.570 nan 8.250 nan 0.000 0.442 92 E N -0.124 120.056 120.200 -0.033 0.000 2.028 92 E HA -0.156 4.194 4.350 0.000 0.000 0.191 92 E C 1.862 178.501 176.600 0.064 0.000 0.988 92 E CA 1.692 58.102 56.400 0.018 0.000 0.799 92 E CB -0.061 29.656 29.700 0.029 0.000 0.755 92 E HN 0.204 nan 8.360 nan 0.000 0.447 93 V N -0.036 119.952 119.914 0.124 0.000 2.255 93 V HA -0.283 3.837 4.120 0.000 0.000 0.247 93 V C 2.439 178.637 176.094 0.174 0.000 1.051 93 V CA 1.744 64.158 62.300 0.189 0.000 1.018 93 V CB -1.011 31.050 31.823 0.397 0.000 0.641 93 V HN 0.265 nan 8.190 nan 0.000 0.445 94 L N 1.715 123.057 121.223 0.198 0.000 2.079 94 L HA -0.166 4.174 4.340 0.000 0.000 0.210 94 L C 3.035 179.963 176.870 0.096 0.000 1.081 94 L CA 2.132 57.081 54.840 0.182 0.000 0.752 94 L CB -0.722 41.412 42.059 0.125 0.000 0.896 94 L HN 0.697 nan 8.230 nan 0.000 0.433 95 S N -0.593 115.140 115.700 0.055 0.000 2.423 95 S HA -0.183 4.287 4.470 0.000 0.000 0.231 95 S C 1.839 176.455 174.600 0.027 0.000 1.014 95 S CA 0.865 59.081 58.200 0.027 0.000 0.965 95 S CB -0.192 63.014 63.200 0.010 0.000 0.785 95 S HN 0.419 nan 8.310 nan 0.000 0.495 96 K N 0.913 121.341 120.400 0.045 0.000 2.314 96 K HA 0.298 4.618 4.320 0.000 0.000 0.198 96 K C 1.349 177.993 176.600 0.073 0.000 1.045 96 K CA 0.406 56.719 56.287 0.044 0.000 0.988 96 K CB -0.260 32.273 32.500 0.055 0.000 0.783 96 K HN 0.378 nan 8.250 nan 0.000 0.484 97 L N 1.424 122.705 121.223 0.097 0.000 2.749 97 L HA -0.014 4.326 4.340 0.000 0.000 0.245 97 L C 0.823 177.774 176.870 0.135 0.000 1.156 97 L CA 0.388 55.331 54.840 0.172 0.000 0.890 97 L CB -0.684 41.446 42.059 0.119 0.000 1.036 97 L HN 0.009 nan 8.230 nan 0.000 0.441 98 T N 0.284 114.847 114.554 0.014 0.000 2.791 98 T HA 0.314 4.664 4.350 0.000 0.000 0.288 98 T C -0.418 174.162 174.700 -0.199 0.000 0.999 98 T CA -0.490 61.556 62.100 -0.091 0.000 0.952 98 T CB 1.187 70.008 68.868 -0.078 0.000 0.938 98 T HN 0.190 nan 8.240 nan 0.000 0.444 99 N N 2.778 121.251 118.700 -0.379 0.000 2.629 99 N HA 0.315 5.055 4.740 0.000 0.000 0.279 99 N C 0.632 175.933 175.510 -0.350 0.000 1.344 99 N CA -0.521 52.222 53.050 -0.511 0.000 0.789 99 N CB 2.082 39.820 38.487 -1.248 0.000 1.508 99 N HN 0.655 nan 8.380 nan 0.000 0.516 100 E N 0.044 120.085 120.200 -0.265 0.000 2.158 100 E HA -0.052 4.298 4.350 0.000 0.000 0.191 100 E C 0.486 176.989 176.600 -0.160 0.000 0.982 100 E CA 0.833 57.136 56.400 -0.162 0.000 0.823 100 E CB 0.315 29.956 29.700 -0.099 0.000 0.766 100 E HN 0.481 nan 8.360 nan 0.000 0.468 101 E N -0.059 120.013 120.200 -0.213 0.000 2.385 101 E HA 0.001 4.351 4.350 0.000 0.000 0.194 101 E C -0.049 176.514 176.600 -0.063 0.000 1.013 101 E CA 0.481 56.824 56.400 -0.095 0.000 0.866 101 E CB 0.318 30.028 29.700 0.016 0.000 0.832 101 E HN 0.313 nan 8.360 nan 0.000 0.500 102 Y N -2.438 117.773 120.300 -0.147 0.000 2.604 102 Y HA 0.591 5.141 4.550 0.000 0.000 0.331 102 Y C -1.020 174.700 175.900 -0.301 0.000 1.158 102 Y CA -1.422 56.493 58.100 -0.309 0.000 1.056 102 Y CB 0.775 39.014 38.460 -0.368 0.000 1.330 102 Y HN -0.304 nan 8.280 nan 0.000 0.457 103 T N 3.689 118.115 114.554 -0.214 0.000 2.928 103 T HA 0.466 4.816 4.350 0.000 0.000 0.296 103 T C -1.533 172.995 174.700 -0.286 0.000 1.000 103 T CA -0.482 61.470 62.100 -0.246 0.000 0.989 103 T CB 1.698 70.336 68.868 -0.384 0.000 1.005 103 T HN 0.832 nan 8.240 nan 0.000 0.442 104 L N 3.925 125.126 121.223 -0.036 0.000 2.281 104 L HA 0.481 4.821 4.340 0.000 0.000 0.285 104 L C -0.829 175.887 176.870 -0.255 0.000 1.074 104 L CA -0.072 54.816 54.840 0.081 0.000 0.817 104 L CB -0.053 42.166 42.059 0.266 0.000 1.168 104 L HN 0.655 nan 8.230 nan 0.000 0.434 105 H N 2.246 121.157 119.070 -0.264 0.000 2.488 105 H HA 0.653 5.209 4.556 0.000 0.000 0.322 105 H C -0.140 175.113 175.328 -0.126 0.000 1.078 105 H CA -0.181 55.680 56.048 -0.311 0.000 1.260 105 H CB 1.267 30.588 29.762 -0.735 0.000 1.425 105 H HN 0.701 nan 8.280 nan 0.000 0.471 106 T N 0.090 114.690 114.554 0.077 0.000 2.893 106 T HA 0.779 5.129 4.350 0.000 0.000 0.293 106 T C -0.604 174.169 174.700 0.122 0.000 1.027 106 T CA -1.125 61.051 62.100 0.126 0.000 0.988 106 T CB 1.726 70.667 68.868 0.122 0.000 1.043 106 T HN 0.636 nan 8.240 nan 0.000 0.461 107 A N 3.143 126.061 122.820 0.164 0.000 2.483 107 A HA 0.629 4.949 4.320 0.000 0.000 0.308 107 A C -0.403 177.436 177.584 0.426 0.000 1.291 107 A CA -0.904 51.246 52.037 0.187 0.000 0.774 107 A CB -0.030 18.946 19.000 -0.041 0.000 1.134 107 A HN 0.903 nan 8.150 nan 0.000 0.471 108 N N 1.428 120.380 118.700 0.420 0.000 2.372 108 N HA 0.596 5.336 4.740 0.000 0.000 0.291 108 N C -0.726 174.898 175.510 0.190 0.000 1.024 108 N CA -0.594 52.619 53.050 0.273 0.000 0.873 108 N CB 1.924 40.492 38.487 0.136 0.000 1.206 108 N HN 0.577 nan 8.380 nan 0.000 0.486 109 K N 2.290 122.720 120.400 0.050 0.000 2.527 109 K HA 0.470 4.790 4.320 0.000 0.000 0.260 109 K C -1.914 174.599 176.600 -0.145 0.000 0.937 109 K CA -0.492 55.645 56.287 -0.250 0.000 0.826 109 K CB 1.535 33.579 32.500 -0.760 0.000 1.359 109 K HN 0.420 nan 8.250 nan 0.000 0.434 110 I N 4.859 125.303 120.570 -0.211 0.000 2.405 110 I HA 0.268 4.438 4.170 0.000 0.000 0.280 110 I C -0.989 175.066 176.117 -0.103 0.000 1.027 110 I CA -0.808 60.472 61.300 -0.034 0.000 1.161 110 I CB 0.700 38.752 38.000 0.087 0.000 1.300 110 I HN 0.581 nan 8.210 nan 0.000 0.463 111 Y N 5.255 125.597 120.300 0.070 0.000 2.316 111 Y HA 0.434 4.984 4.550 0.000 0.000 0.331 111 Y C 0.259 176.312 175.900 0.254 0.000 1.083 111 Y CA -0.375 57.787 58.100 0.104 0.000 1.206 111 Y CB 1.451 39.991 38.460 0.134 0.000 1.195 111 Y HN 0.184 nan 8.280 nan 0.000 0.497 112 V N 3.843 123.946 119.914 0.315 0.000 2.680 112 V HA 0.258 4.378 4.120 0.000 0.000 0.309 112 V C -0.246 176.045 176.094 0.328 0.000 1.052 112 V CA -1.925 60.568 62.300 0.322 0.000 0.908 112 V CB 1.817 33.740 31.823 0.166 0.000 1.001 112 V HN 0.622 nan 8.190 nan 0.000 0.431 113 K N 1.921 122.622 120.400 0.502 0.000 2.530 113 K HA -0.056 4.264 4.320 0.000 0.000 0.280 113 K C 1.418 178.115 176.600 0.162 0.000 1.004 113 K CA 0.780 57.317 56.287 0.417 0.000 1.071 113 K CB 0.668 33.445 32.500 0.463 0.000 0.876 113 K HN 0.989 nan 8.250 nan 0.000 0.487 114 T N 1.349 115.913 114.554 0.016 0.000 2.803 114 T HA -0.189 4.161 4.350 0.000 0.000 0.269 114 T C 1.179 175.812 174.700 -0.111 0.000 1.052 114 T CA 1.843 63.913 62.100 -0.051 0.000 1.136 114 T CB -0.384 68.436 68.868 -0.080 0.000 0.864 114 T HN 0.674 nan 8.240 nan 0.000 0.467 115 N N 1.244 119.800 118.700 -0.239 0.000 2.272 115 N HA 0.002 4.742 4.740 0.000 0.000 0.185 115 N C -0.244 174.880 175.510 -0.645 0.000 1.014 115 N CA 0.838 53.556 53.050 -0.553 0.000 0.870 115 N CB -0.456 37.479 38.487 -0.919 0.000 0.975 115 N HN 0.536 nan 8.380 nan 0.000 0.433 116 F N 0.306 120.264 119.950 0.014 0.000 2.359 116 F HA 0.383 4.910 4.527 0.000 0.000 0.370 116 F C 0.137 175.934 175.800 -0.005 0.000 1.077 116 F CA -1.060 56.940 58.000 -0.000 0.000 1.136 116 F CB 0.742 39.739 39.000 -0.005 0.000 1.387 116 F HN -0.302 nan 8.300 nan 0.000 0.468 117 S N 1.807 117.568 115.700 0.103 0.000 2.626 117 S HA 0.066 4.536 4.470 0.000 0.000 0.303 117 S C 0.381 175.020 174.600 0.066 0.000 1.256 117 S CA -0.504 57.732 58.200 0.061 0.000 1.069 117 S CB 0.287 63.507 63.200 0.033 0.000 0.807 117 S HN 0.319 nan 8.310 nan 0.000 0.500 118 V N 5.778 125.724 119.914 0.053 0.000 2.529 118 V HA 0.031 4.151 4.120 0.000 0.000 0.292 118 V C 1.028 177.153 176.094 0.053 0.000 1.028 118 V CA 0.036 62.366 62.300 0.050 0.000 1.074 118 V CB -0.143 31.721 31.823 0.069 0.000 0.958 118 V HN 0.718 nan 8.190 nan 0.000 0.481 119 R N 4.354 124.882 120.500 0.046 0.000 2.458 119 R HA 0.038 4.378 4.340 0.000 0.000 0.303 119 R C 1.255 177.609 176.300 0.089 0.000 1.013 119 R CA -0.157 55.976 56.100 0.055 0.000 1.026 119 R CB 0.418 30.741 30.300 0.037 0.000 0.948 119 R HN 0.696 nan 8.270 nan 0.000 0.417 120 E N 2.395 122.630 120.200 0.057 0.000 2.187 120 E HA -0.319 4.031 4.350 0.000 0.000 0.199 120 E C 1.465 178.098 176.600 0.055 0.000 1.004 120 E CA 1.514 57.942 56.400 0.047 0.000 0.813 120 E CB 0.105 29.822 29.700 0.028 0.000 0.736 120 E HN 0.649 nan 8.360 nan 0.000 0.468 121 E N -0.215 120.026 120.200 0.068 0.000 2.204 121 E HA -0.188 4.162 4.350 0.000 0.000 0.195 121 E C 1.771 178.433 176.600 0.103 0.000 0.990 121 E CA 0.613 57.054 56.400 0.069 0.000 0.821 121 E CB -0.060 29.680 29.700 0.066 0.000 0.750 121 E HN 0.174 nan 8.360 nan 0.000 0.477 122 F N 1.368 121.302 119.950 -0.026 0.000 2.270 122 F HA 0.009 4.536 4.527 0.000 0.000 0.295 122 F C 2.150 177.926 175.800 -0.040 0.000 1.087 122 F CA 1.048 59.025 58.000 -0.040 0.000 1.365 122 F CB 0.045 39.012 39.000 -0.054 0.000 1.056 122 F HN -0.037 nan 8.300 nan 0.000 0.506 123 Q N 0.133 119.954 119.800 0.034 0.000 2.291 123 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 123 Q C 2.071 178.014 176.000 -0.094 0.000 0.976 123 Q CA 1.584 57.349 55.803 -0.062 0.000 0.875 123 Q CB -0.191 28.542 28.738 -0.007 0.000 0.927 123 Q HN 0.438 nan 8.270 nan 0.000 0.450 124 K N 0.995 121.359 120.400 -0.061 0.000 2.098 124 K HA -0.043 4.277 4.320 0.000 0.000 0.203 124 K C 1.913 178.476 176.600 -0.061 0.000 1.051 124 K CA 0.490 56.751 56.287 -0.043 0.000 0.957 124 K CB 0.043 32.535 32.500 -0.013 0.000 0.738 124 K HN 0.157 nan 8.250 nan 0.000 0.447 125 I N 0.861 121.374 120.570 -0.094 0.000 2.439 125 I HA -0.161 4.009 4.170 0.000 0.000 0.251 125 I C 2.094 178.178 176.117 -0.055 0.000 1.139 125 I CA 0.964 62.228 61.300 -0.059 0.000 1.438 125 I CB -0.101 37.875 38.000 -0.040 0.000 1.085 125 I HN 0.286 nan 8.210 nan 0.000 0.427 126 A N 0.259 122.927 122.820 -0.252 0.000 1.873 126 A HA -0.204 4.116 4.320 0.000 0.000 0.218 126 A C 2.282 179.836 177.584 -0.050 0.000 1.193 126 A CA 2.337 54.239 52.037 -0.225 0.000 0.629 126 A CB -1.101 17.687 19.000 -0.353 0.000 0.826 126 A HN 0.329 nan 8.150 nan 0.000 0.447 127 V N -0.249 119.633 119.914 -0.053 0.000 2.244 127 V HA -0.238 3.882 4.120 0.000 0.000 0.244 127 V C 2.429 178.522 176.094 -0.003 0.000 1.042 127 V CA 2.282 64.576 62.300 -0.010 0.000 1.006 127 V CB -0.957 30.860 31.823 -0.010 0.000 0.641 127 V HN 0.645 nan 8.190 nan 0.000 0.446 128 E N -0.397 119.795 120.200 -0.013 0.000 2.110 128 E HA -0.148 4.202 4.350 0.000 0.000 0.193 128 E C 2.058 178.632 176.600 -0.042 0.000 0.988 128 E CA 1.556 57.944 56.400 -0.021 0.000 0.804 128 E CB -0.017 29.670 29.700 -0.022 0.000 0.745 128 E HN 0.454 nan 8.360 nan 0.000 0.458 129 V N -1.029 118.856 119.914 -0.048 0.000 2.806 129 V HA -0.045 4.075 4.120 0.000 0.000 0.239 129 V C 0.849 176.787 176.094 -0.260 0.000 1.113 129 V CA 0.785 62.971 62.300 -0.190 0.000 1.137 129 V CB 0.005 31.642 31.823 -0.309 0.000 0.865 129 V HN 0.206 nan 8.190 nan 0.000 0.482 130 Y N 0.759 121.007 120.300 -0.086 0.000 2.555 130 Y HA 0.501 5.051 4.550 0.000 0.000 0.259 130 Y C 1.739 177.605 175.900 -0.057 0.000 1.179 130 Y CA 0.305 58.355 58.100 -0.084 0.000 1.230 130 Y CB 0.282 38.669 38.460 -0.121 0.000 1.146 130 Y HN 0.313 nan 8.280 nan 0.000 0.526 131 G N 1.062 109.907 108.800 0.076 0.000 2.356 131 G HA2 -0.082 3.878 3.960 0.000 0.000 0.296 131 G HA3 -0.082 3.878 3.960 0.000 0.000 0.296 131 G C 0.119 175.072 174.900 0.088 0.000 1.022 131 G CA 0.433 45.575 45.100 0.070 0.000 0.961 131 G HN 0.668 nan 8.290 nan 0.000 0.510 132 A N -0.935 121.926 122.820 0.068 0.000 2.524 132 A HA 1.013 5.333 4.320 0.000 0.000 0.289 132 A C -0.214 177.368 177.584 -0.004 0.000 1.248 132 A CA 0.254 52.324 52.037 0.056 0.000 0.712 132 A CB 1.312 20.314 19.000 0.003 0.000 1.312 132 A HN 1.436 nan 8.150 nan 0.000 0.441 133 Q N -0.851 118.903 119.800 -0.077 0.000 2.615 133 Q HA 0.803 5.143 4.340 0.000 0.000 0.298 133 Q C -1.087 174.749 176.000 -0.273 0.000 1.023 133 Q CA -0.721 54.982 55.803 -0.166 0.000 0.768 133 Q CB 1.744 30.407 28.738 -0.124 0.000 1.500 133 Q HN 0.857 nan 8.270 nan 0.000 0.441 134 S N -0.766 114.786 115.700 -0.246 0.000 2.549 134 S HA 0.578 5.048 4.470 0.000 0.000 0.280 134 S C -1.873 172.592 174.600 -0.226 0.000 1.109 134 S CA -0.382 57.692 58.200 -0.211 0.000 0.905 134 S CB 1.862 65.084 63.200 0.036 0.000 1.081 134 S HN 0.683 nan 8.310 nan 0.000 0.477 135 E N 2.448 122.485 120.200 -0.271 0.000 2.363 135 E HA 0.303 4.653 4.350 0.000 0.000 0.281 135 E C -1.512 175.036 176.600 -0.087 0.000 0.953 135 E CA -0.732 55.533 56.400 -0.224 0.000 0.778 135 E CB 1.076 30.537 29.700 -0.399 0.000 1.220 135 E HN 0.650 nan 8.360 nan 0.000 0.431 136 N N 1.554 120.238 118.700 -0.028 0.000 2.529 136 N HA 0.399 5.139 4.740 0.000 0.000 0.278 136 N C -1.273 174.217 175.510 -0.034 0.000 1.146 136 N CA -0.056 52.992 53.050 -0.004 0.000 0.980 136 N CB 1.879 40.361 38.487 -0.008 0.000 1.124 136 N HN 0.275 nan 8.380 nan 0.000 0.458 137 V N 1.303 121.127 119.914 -0.151 0.000 2.969 137 V HA 0.149 4.269 4.120 0.000 0.000 0.304 137 V C -1.424 174.362 176.094 -0.513 0.000 1.192 137 V CA -0.891 61.216 62.300 -0.321 0.000 0.962 137 V CB 2.434 34.004 31.823 -0.421 0.000 1.045 137 V HN 0.564 nan 8.190 nan 0.000 0.428 138 D N 4.356 124.544 120.400 -0.353 0.000 2.365 138 D HA 0.271 4.911 4.640 0.000 0.000 0.237 138 D C 0.464 176.603 176.300 -0.268 0.000 1.190 138 D CA -0.002 53.850 54.000 -0.248 0.000 0.867 138 D CB 0.716 41.445 40.800 -0.118 0.000 1.050 138 D HN 0.427 nan 8.370 nan 0.000 0.491 139 F N 1.571 121.521 119.950 0.000 0.000 2.780 139 F HA -0.016 4.511 4.527 0.000 0.000 0.299 139 F C 2.460 178.257 175.800 -0.005 0.000 1.146 139 F CA -0.108 57.889 58.000 -0.005 0.000 1.428 139 F CB -0.142 38.863 39.000 0.008 0.000 1.115 139 F HN 0.277 nan 8.300 nan 0.000 0.583 140 S N -0.552 115.221 115.700 0.122 0.000 2.359 140 S HA -0.167 4.303 4.470 0.000 0.000 0.222 140 S C 0.897 175.529 174.600 0.054 0.000 1.038 140 S CA 1.205 59.449 58.200 0.073 0.000 1.051 140 S CB -0.319 62.901 63.200 0.034 0.000 0.944 140 S HN 0.258 nan 8.310 nan 0.000 0.433 141 E N 2.009 122.227 120.200 0.029 0.000 1.944 141 E HA 0.124 4.474 4.350 0.000 0.000 0.272 141 E C 0.609 177.228 176.600 0.030 0.000 1.195 141 E CA -0.037 56.374 56.400 0.019 0.000 0.926 141 E CB 0.508 30.208 29.700 0.000 0.000 1.051 141 E HN 0.391 nan 8.360 nan 0.000 0.404 142 K N 2.056 122.482 120.400 0.043 0.000 2.020 142 K HA -0.225 4.095 4.320 0.000 0.000 0.212 142 K C 1.348 177.971 176.600 0.038 0.000 1.050 142 K CA 1.823 58.143 56.287 0.055 0.000 0.929 142 K CB -0.019 32.507 32.500 0.043 0.000 0.714 142 K HN 0.254 nan 8.250 nan 0.000 0.443 143 N N 0.634 119.347 118.700 0.023 0.000 2.270 143 N HA -0.113 4.627 4.740 0.000 0.000 0.181 143 N C 1.174 176.688 175.510 0.007 0.000 1.016 143 N CA 1.318 54.377 53.050 0.016 0.000 0.870 143 N CB -0.037 38.458 38.487 0.014 0.000 0.979 143 N HN 0.158 nan 8.380 nan 0.000 0.431 144 D N 0.323 120.723 120.400 -0.000 0.000 2.144 144 D HA -0.040 4.600 4.640 0.000 0.000 0.200 144 D C 1.850 178.129 176.300 -0.035 0.000 0.978 144 D CA 1.011 55.003 54.000 -0.013 0.000 0.833 144 D CB -0.342 40.448 40.800 -0.017 0.000 0.961 144 D HN 0.286 nan 8.370 nan 0.000 0.470 145 A N 1.078 123.873 122.820 -0.041 0.000 1.841 145 A HA 0.026 4.346 4.320 0.000 0.000 0.214 145 A C 2.312 179.845 177.584 -0.084 0.000 1.195 145 A CA 2.152 54.133 52.037 -0.094 0.000 0.611 145 A CB -1.087 17.884 19.000 -0.048 0.000 0.835 145 A HN 0.206 nan 8.150 nan 0.000 0.443 146 A N -0.033 122.778 122.820 -0.015 0.000 1.884 146 A HA -0.301 4.019 4.320 0.000 0.000 0.219 146 A C 2.165 179.743 177.584 -0.011 0.000 1.197 146 A CA 2.528 54.562 52.037 -0.005 0.000 0.637 146 A CB -0.666 18.346 19.000 0.020 0.000 0.827 146 A HN 0.580 nan 8.150 nan 0.000 0.450 147 K N -0.706 119.692 120.400 -0.003 0.000 2.063 147 K HA -0.120 4.200 4.320 0.000 0.000 0.208 147 K C 2.011 178.621 176.600 0.016 0.000 1.048 147 K CA 1.387 57.681 56.287 0.013 0.000 0.928 147 K CB -0.250 32.259 32.500 0.015 0.000 0.713 147 K HN 0.438 nan 8.250 nan 0.000 0.442 148 L N 0.943 122.157 121.223 -0.016 0.000 1.994 148 L HA -0.203 4.137 4.340 0.000 0.000 0.208 148 L C 2.153 179.034 176.870 0.017 0.000 1.071 148 L CA 1.863 56.701 54.840 -0.004 0.000 0.745 148 L CB -0.549 41.472 42.059 -0.063 0.000 0.892 148 L HN 0.424 nan 8.230 nan 0.000 0.431 149 M N -0.132 119.389 119.600 -0.132 0.000 2.086 149 M HA -0.221 4.259 4.480 0.000 0.000 0.261 149 M C 1.839 178.231 176.300 0.153 0.000 1.067 149 M CA 1.742 56.958 55.300 -0.141 0.000 1.116 149 M CB -0.581 31.783 32.600 -0.393 0.000 1.348 149 M HN 0.289 nan 8.290 nan 0.000 0.407 150 N N 0.781 119.537 118.700 0.093 0.000 2.223 150 N HA -0.074 4.666 4.740 0.000 0.000 0.185 150 N C 1.680 177.257 175.510 0.112 0.000 1.016 150 N CA 1.634 54.752 53.050 0.113 0.000 0.863 150 N CB -0.436 38.092 38.487 0.069 0.000 0.983 150 N HN 0.355 nan 8.380 nan 0.000 0.429 151 A N -0.288 122.601 122.820 0.114 0.000 1.929 151 A HA -0.105 4.215 4.320 0.000 0.000 0.216 151 A C 2.159 179.804 177.584 0.102 0.000 1.176 151 A CA 0.871 52.957 52.037 0.082 0.000 0.628 151 A CB -0.982 18.073 19.000 0.090 0.000 0.816 151 A HN 0.480 nan 8.150 nan 0.000 0.444 152 W N 0.636 121.963 121.300 0.045 0.000 2.354 152 W HA -0.186 4.474 4.660 0.000 0.000 0.315 152 W C 1.985 178.541 176.519 0.062 0.000 1.206 152 W CA 2.276 59.668 57.345 0.079 0.000 1.290 152 W CB -0.449 29.118 29.460 0.179 0.000 1.152 152 W HN 0.090 nan 8.180 nan 0.000 0.489 153 V N 1.180 121.229 119.914 0.225 0.000 2.324 153 V HA -0.349 3.771 4.120 0.000 0.000 0.250 153 V C 2.228 178.238 176.094 -0.141 0.000 1.060 153 V CA 2.462 64.781 62.300 0.031 0.000 1.042 153 V CB -0.878 31.070 31.823 0.209 0.000 0.650 153 V HN 0.259 nan 8.190 nan 0.000 0.450 154 E N -0.296 119.815 120.200 -0.148 0.000 2.031 154 E HA -0.261 4.089 4.350 0.000 0.000 0.193 154 E C 2.324 178.619 176.600 -0.509 0.000 0.994 154 E CA 1.340 57.549 56.400 -0.317 0.000 0.800 154 E CB -0.267 29.212 29.700 -0.368 0.000 0.752 154 E HN 0.736 nan 8.360 nan 0.000 0.447 155 E N 0.891 120.816 120.200 -0.458 0.000 2.130 155 E HA -0.263 4.087 4.350 0.000 0.000 0.196 155 E C 1.833 178.253 176.600 -0.299 0.000 0.998 155 E CA 1.127 57.315 56.400 -0.354 0.000 0.806 155 E CB 0.072 29.637 29.700 -0.224 0.000 0.738 155 E HN 0.172 nan 8.360 nan 0.000 0.459 156 Q N -0.089 119.452 119.800 -0.430 0.000 2.432 156 Q HA -0.011 4.329 4.340 0.000 0.000 0.205 156 Q C 1.181 177.096 176.000 -0.141 0.000 0.945 156 Q CA 1.416 56.984 55.803 -0.392 0.000 0.924 156 Q CB 0.760 29.014 28.738 -0.807 0.000 1.016 156 Q HN 0.429 nan 8.270 nan 0.000 0.503 157 T N -1.815 112.692 114.554 -0.078 0.000 3.331 157 T HA 0.087 4.437 4.350 0.000 0.000 0.282 157 T C 0.062 174.812 174.700 0.085 0.000 1.010 157 T CA -0.466 61.712 62.100 0.130 0.000 0.928 157 T CB 0.311 69.311 68.868 0.220 0.000 1.154 157 T HN 0.083 nan 8.240 nan 0.000 0.516 158 Q N 1.769 121.587 119.800 0.031 0.000 2.416 158 Q HA -0.310 4.030 4.340 0.000 0.000 0.319 158 Q C 0.048 176.134 176.000 0.143 0.000 1.318 158 Q CA 1.658 57.516 55.803 0.090 0.000 0.915 158 Q CB -3.188 25.589 28.738 0.066 0.000 1.184 158 Q HN 0.968 nan 8.270 nan 0.000 0.444 159 H N -1.980 117.068 119.070 -0.037 0.000 3.179 159 H HA -0.161 4.395 4.556 0.000 0.000 0.250 159 H C 0.927 176.200 175.328 -0.092 0.000 1.142 159 H CA 1.362 57.380 56.048 -0.050 0.000 1.165 159 H CB -0.466 29.267 29.762 -0.049 0.000 1.253 159 H HN 0.379 nan 8.280 nan 0.000 0.325 160 K N 0.826 121.199 120.400 -0.045 0.000 2.296 160 K HA 0.210 4.530 4.320 0.000 0.000 0.200 160 K C 1.128 177.611 176.600 -0.195 0.000 1.048 160 K CA 0.560 56.725 56.287 -0.204 0.000 0.966 160 K CB 0.662 32.969 32.500 -0.322 0.000 0.754 160 K HN 0.388 nan 8.250 nan 0.000 0.466 161 I N 2.023 122.577 120.570 -0.027 0.000 2.411 161 I HA 0.162 4.332 4.170 0.000 0.000 0.284 161 I C -0.475 175.661 176.117 0.032 0.000 1.012 161 I CA -0.432 60.895 61.300 0.044 0.000 1.119 161 I CB 1.581 39.698 38.000 0.195 0.000 1.261 161 I HN -0.089 nan 8.210 nan 0.000 0.448 162 Q N 4.894 124.706 119.800 0.019 0.000 2.399 162 Q HA 0.433 4.773 4.340 0.000 0.000 0.276 162 Q C -0.249 175.778 176.000 0.044 0.000 1.098 162 Q CA -0.984 54.834 55.803 0.025 0.000 0.827 162 Q CB 2.037 30.781 28.738 0.009 0.000 1.386 162 Q HN 0.492 nan 8.270 nan 0.000 0.443 163 N N 1.180 119.909 118.700 0.048 0.000 2.727 163 N HA -0.230 4.510 4.740 0.000 0.000 0.249 163 N C 0.385 175.935 175.510 0.067 0.000 1.048 163 N CA 0.418 53.499 53.050 0.051 0.000 0.714 163 N CB -0.718 37.791 38.487 0.036 0.000 0.959 163 N HN 0.682 nan 8.380 nan 0.000 0.544 164 L N -0.413 120.864 121.223 0.090 0.000 1.994 164 L HA -0.083 4.257 4.340 0.000 0.000 0.208 164 L C 0.611 177.538 176.870 0.096 0.000 1.071 164 L CA 1.422 56.330 54.840 0.113 0.000 0.745 164 L CB 0.184 42.335 42.059 0.153 0.000 0.892 164 L HN 0.082 nan 8.230 nan 0.000 0.431 165 V N 1.379 121.344 119.914 0.085 0.000 2.432 165 V HA 0.096 4.216 4.120 0.000 0.000 0.271 165 V C -0.415 175.709 176.094 0.049 0.000 1.046 165 V CA -0.585 61.755 62.300 0.066 0.000 0.945 165 V CB 0.973 32.829 31.823 0.056 0.000 0.992 165 V HN 0.199 nan 8.190 nan 0.000 0.471 166 D N 8.312 128.737 120.400 0.041 0.000 2.347 166 D HA 0.233 4.873 4.640 0.000 0.000 0.235 166 D C -1.178 175.137 176.300 0.026 0.000 1.149 166 D CA -2.198 51.820 54.000 0.030 0.000 0.850 166 D CB 2.039 42.853 40.800 0.024 0.000 1.061 166 D HN 0.238 nan 8.370 nan 0.000 0.487 167 P HA -0.170 nan 4.420 nan 0.000 0.220 167 P C 0.805 178.118 177.300 0.021 0.000 1.144 167 P CA 0.807 63.923 63.100 0.028 0.000 0.800 167 P CB 0.491 32.206 31.700 0.025 0.000 0.772 168 E N 0.157 120.365 120.200 0.014 0.000 2.265 168 E HA -0.135 4.215 4.350 0.000 0.000 0.196 168 E C 2.049 178.649 176.600 -0.001 0.000 0.996 168 E CA 0.838 57.242 56.400 0.007 0.000 0.832 168 E CB -0.634 29.068 29.700 0.004 0.000 0.756 168 E HN 0.526 nan 8.360 nan 0.000 0.491 169 I N -2.053 118.516 120.570 -0.001 0.000 2.928 169 I HA -0.003 4.167 4.170 0.000 0.000 0.266 169 I C 0.822 176.920 176.117 -0.031 0.000 1.234 169 I CA 0.216 61.506 61.300 -0.017 0.000 1.483 169 I CB -0.084 37.908 38.000 -0.014 0.000 1.097 169 I HN -0.176 nan 8.210 nan 0.000 0.455 170 L N 3.071 124.286 121.223 -0.013 0.000 2.371 170 L HA 0.384 4.724 4.340 0.000 0.000 0.272 170 L C -0.514 176.349 176.870 -0.012 0.000 1.124 170 L CA -0.389 54.439 54.840 -0.020 0.000 0.816 170 L CB 0.699 42.790 42.059 0.055 0.000 1.129 170 L HN 0.484 nan 8.230 nan 0.000 0.448 171 N N -0.369 118.314 118.700 -0.029 0.000 3.106 171 N HA 0.118 4.858 4.740 0.000 0.000 0.253 171 N C -0.123 175.390 175.510 0.005 0.000 1.506 171 N CA -0.773 52.273 53.050 -0.007 0.000 0.876 171 N CB 0.246 38.722 38.487 -0.018 0.000 1.452 171 N HN 0.479 nan 8.380 nan 0.000 0.542 172 N N -0.685 118.024 118.700 0.016 0.000 2.348 172 N HA -0.111 4.629 4.740 0.000 0.000 0.185 172 N C 0.722 176.247 175.510 0.026 0.000 1.019 172 N CA 1.082 54.151 53.050 0.030 0.000 0.880 172 N CB -0.071 38.431 38.487 0.025 0.000 0.965 172 N HN 0.441 nan 8.380 nan 0.000 0.437 173 L N 0.132 121.354 121.223 -0.001 0.000 2.628 173 L HA 0.150 4.490 4.340 0.000 0.000 0.229 173 L C -0.053 176.782 176.870 -0.058 0.000 1.137 173 L CA -0.098 54.736 54.840 -0.009 0.000 0.909 173 L CB -0.208 41.844 42.059 -0.012 0.000 1.137 173 L HN 0.145 nan 8.230 nan 0.000 0.470 174 T N 0.216 114.693 114.554 -0.128 0.000 2.817 174 T HA 0.064 4.414 4.350 0.000 0.000 0.295 174 T C 1.014 175.516 174.700 -0.329 0.000 0.958 174 T CA 0.367 62.257 62.100 -0.351 0.000 1.157 174 T CB 1.375 69.850 68.868 -0.655 0.000 0.898 174 T HN 0.275 nan 8.240 nan 0.000 0.536 175 R N 2.097 122.453 120.500 -0.240 0.000 2.197 175 R HA 0.336 4.676 4.340 0.000 0.000 0.188 175 R C -0.242 176.075 176.300 0.028 0.000 1.015 175 R CA 0.121 56.208 56.100 -0.021 0.000 1.132 175 R CB 0.755 31.060 30.300 0.009 0.000 1.134 175 R HN 0.406 nan 8.270 nan 0.000 0.560 176 V N 1.534 121.424 119.914 -0.040 0.000 2.638 176 V HA 0.409 4.529 4.120 0.000 0.000 0.306 176 V C -1.027 175.080 176.094 0.022 0.000 1.052 176 V CA -0.834 61.496 62.300 0.049 0.000 0.885 176 V CB 2.286 34.135 31.823 0.044 0.000 0.999 176 V HN -0.152 nan 8.190 nan 0.000 0.424 177 V N 5.635 125.626 119.914 0.127 0.000 2.487 177 V HA 0.471 4.591 4.120 0.000 0.000 0.298 177 V C -0.268 175.945 176.094 0.198 0.000 1.028 177 V CA -0.570 61.809 62.300 0.133 0.000 0.860 177 V CB 1.892 33.808 31.823 0.155 0.000 0.991 177 V HN 0.615 nan 8.190 nan 0.000 0.427 178 L N 5.780 127.094 121.223 0.152 0.000 2.265 178 L HA 0.515 4.855 4.340 0.000 0.000 0.288 178 L C -0.660 176.309 176.870 0.165 0.000 1.058 178 L CA -0.378 54.548 54.840 0.142 0.000 0.809 178 L CB 1.248 43.373 42.059 0.109 0.000 1.179 178 L HN 0.395 nan 8.230 nan 0.000 0.429 179 I N 3.707 124.393 120.570 0.194 0.000 2.412 179 I HA 0.333 4.503 4.170 0.000 0.000 0.296 179 I C -0.069 176.172 176.117 0.206 0.000 0.987 179 I CA -0.376 61.061 61.300 0.229 0.000 1.180 179 I CB 1.535 39.733 38.000 0.331 0.000 1.340 179 I HN 0.533 nan 8.210 nan 0.000 0.455 180 N N 5.063 123.882 118.700 0.197 0.000 2.653 180 N HA 0.554 5.294 4.740 0.000 0.000 0.261 180 N C -1.430 174.204 175.510 0.206 0.000 1.216 180 N CA -0.248 52.900 53.050 0.164 0.000 0.784 180 N CB 1.333 39.858 38.487 0.063 0.000 1.327 180 N HN 0.658 nan 8.380 nan 0.000 0.539 181 A N 2.183 125.149 122.820 0.244 0.000 2.330 181 A HA 0.838 5.158 4.320 0.000 0.000 0.327 181 A C -1.085 176.669 177.584 0.283 0.000 1.155 181 A CA -0.359 51.841 52.037 0.272 0.000 0.803 181 A CB 0.510 19.672 19.000 0.269 0.000 1.208 181 A HN 0.558 nan 8.150 nan 0.000 0.477 182 L N -0.600 120.832 121.223 0.349 0.000 2.838 182 L HA 0.917 5.257 4.340 0.000 0.000 0.266 182 L C -0.900 176.247 176.870 0.462 0.000 1.040 182 L CA -1.731 53.329 54.840 0.367 0.000 0.906 182 L CB 0.128 42.376 42.059 0.315 0.000 1.501 182 L HN 1.192 nan 8.230 nan 0.000 0.407 183 Y N -1.087 119.360 120.300 0.244 0.000 2.662 183 Y HA 0.792 5.342 4.550 0.000 0.000 0.334 183 Y C -2.134 173.856 175.900 0.151 0.000 1.185 183 Y CA -1.453 56.596 58.100 -0.084 0.000 1.074 183 Y CB 1.093 39.133 38.460 -0.701 0.000 1.330 183 Y HN 0.696 nan 8.280 nan 0.000 0.458 184 F N 2.662 122.518 119.950 -0.157 0.000 2.522 184 F HA 0.655 5.182 4.527 0.000 0.000 0.324 184 F C -1.085 174.651 175.800 -0.107 0.000 1.077 184 F CA -1.163 56.767 58.000 -0.116 0.000 0.944 184 F CB 1.966 40.878 39.000 -0.147 0.000 1.175 184 F HN 0.766 nan 8.300 nan 0.000 0.468 185 N N 3.378 121.626 118.700 -0.753 0.000 2.448 185 N HA 0.742 5.482 4.740 0.000 0.000 0.279 185 N C -1.890 173.076 175.510 -0.907 0.000 1.025 185 N CA -0.183 52.527 53.050 -0.567 0.000 0.898 185 N CB 1.596 39.997 38.487 -0.144 0.000 1.303 185 N HN 0.867 nan 8.380 nan 0.000 0.495 186 A N 2.348 124.680 122.820 -0.813 0.000 2.594 186 A HA 0.698 5.018 4.320 0.000 0.000 0.291 186 A C -1.489 175.791 177.584 -0.506 0.000 1.105 186 A CA -0.811 50.758 52.037 -0.780 0.000 0.694 186 A CB 1.422 19.594 19.000 -1.379 0.000 1.291 186 A HN 0.448 nan 8.150 nan 0.000 0.410 187 K N 0.636 120.899 120.400 -0.228 0.000 2.221 187 K HA 0.293 4.613 4.320 0.000 0.000 0.258 187 K C -1.238 175.477 176.600 0.191 0.000 0.944 187 K CA -0.150 56.100 56.287 -0.060 0.000 0.823 187 K CB 1.203 33.706 32.500 0.006 0.000 1.113 187 K HN 0.741 nan 8.250 nan 0.000 0.431 188 W N 2.953 124.410 121.300 0.262 0.000 2.257 188 W HA -0.085 4.575 4.660 0.000 0.000 0.337 188 W C 1.783 178.334 176.519 0.053 0.000 1.321 188 W CA -0.636 56.796 57.345 0.145 0.000 1.267 188 W CB 0.268 29.742 29.460 0.023 0.000 1.187 188 W HN 0.547 nan 8.180 nan 0.000 0.565 189 L N 4.472 125.884 121.223 0.315 0.000 2.083 189 L HA -0.031 4.309 4.340 0.000 0.000 0.209 189 L C 0.569 177.509 176.870 0.116 0.000 1.083 189 L CA 1.756 56.705 54.840 0.182 0.000 0.752 189 L CB -0.262 41.898 42.059 0.169 0.000 0.899 189 L HN 0.166 nan 8.230 nan 0.000 0.433 190 V N 2.267 122.241 119.914 0.100 0.000 2.340 190 V HA 0.382 4.502 4.120 0.000 0.000 0.277 190 V C -2.257 173.748 176.094 -0.148 0.000 1.017 190 V CA -1.482 60.814 62.300 -0.007 0.000 0.820 190 V CB 0.762 32.608 31.823 0.039 0.000 1.028 190 V HN 0.119 nan 8.190 nan 0.000 0.436 191 P HA 0.255 nan 4.420 nan 0.000 0.272 191 P C -0.616 176.544 177.300 -0.233 0.000 1.230 191 P CA -0.196 62.887 63.100 -0.027 0.000 0.788 191 P CB 0.727 32.450 31.700 0.039 0.000 0.949 192 F N 1.504 121.402 119.950 -0.085 0.000 2.412 192 F HA 0.263 4.790 4.527 0.000 0.000 0.348 192 F C -1.329 174.403 175.800 -0.114 0.000 1.102 192 F CA -2.066 55.865 58.000 -0.115 0.000 1.196 192 F CB 0.132 39.054 39.000 -0.129 0.000 1.144 192 F HN 0.146 nan 8.300 nan 0.000 0.541 193 P HA 0.085 nan 4.420 nan 0.000 0.275 193 P C -2.264 174.669 177.300 -0.611 0.000 1.276 193 P CA -1.548 61.173 63.100 -0.631 0.000 0.782 193 P CB 0.837 31.838 31.700 -1.165 0.000 0.851 194 P HA -0.140 nan 4.420 nan 0.000 0.226 194 P C 1.166 178.535 177.300 0.116 0.000 1.153 194 P CA 1.084 64.216 63.100 0.053 0.000 0.777 194 P CB -0.327 31.499 31.700 0.210 0.000 0.794 195 F N -0.031 119.890 119.950 -0.049 0.000 2.171 195 F HA -0.081 4.446 4.527 0.000 0.000 0.300 195 F C 2.077 177.893 175.800 0.027 0.000 1.090 195 F CA 0.613 58.568 58.000 -0.075 0.000 1.293 195 F CB -2.724 36.153 39.000 -0.205 0.000 1.013 195 F HN 0.162 nan 8.300 nan 0.000 0.486 196 H N -1.123 117.917 119.070 -0.050 0.000 2.539 196 H HA 0.165 4.721 4.556 0.000 0.000 0.267 196 H C 0.161 175.550 175.328 0.101 0.000 0.982 196 H CA -0.022 56.024 56.048 -0.004 0.000 1.146 196 H CB -0.079 29.643 29.762 -0.067 0.000 1.382 196 H HN 0.035 nan 8.280 nan 0.000 0.577 197 T N 2.776 117.447 114.554 0.195 0.000 2.814 197 T HA 0.219 4.569 4.350 0.000 0.000 0.297 197 T C 0.358 175.159 174.700 0.169 0.000 0.956 197 T CA -0.335 61.878 62.100 0.189 0.000 1.123 197 T CB 0.477 69.405 68.868 0.099 0.000 0.902 197 T HN 0.514 nan 8.240 nan 0.000 0.528 198 R N 1.195 121.816 120.500 0.201 0.000 2.764 198 R HA 0.545 4.885 4.340 0.000 0.000 0.270 198 R C -1.358 175.025 176.300 0.137 0.000 1.014 198 R CA -1.371 54.814 56.100 0.142 0.000 0.904 198 R CB 1.055 31.418 30.300 0.104 0.000 1.236 198 R HN 0.109 nan 8.270 nan 0.000 0.466 199 K N 1.360 121.814 120.400 0.091 0.000 2.416 199 K HA 0.285 4.605 4.320 0.000 0.000 0.283 199 K C -0.636 176.018 176.600 0.089 0.000 1.037 199 K CA 0.089 56.421 56.287 0.075 0.000 0.995 199 K CB 1.221 33.751 32.500 0.051 0.000 0.938 199 K HN 0.670 nan 8.250 nan 0.000 0.475 200 S N 1.326 117.083 115.700 0.095 0.000 2.607 200 S HA 0.227 4.697 4.470 0.000 0.000 0.273 200 S C -1.213 173.424 174.600 0.062 0.000 1.148 200 S CA -1.042 57.216 58.200 0.097 0.000 0.833 200 S CB 1.606 64.912 63.200 0.176 0.000 1.130 200 S HN 0.453 nan 8.310 nan 0.000 0.470 201 D N 1.252 121.660 120.400 0.013 0.000 2.488 201 D HA 0.226 4.866 4.640 0.000 0.000 0.238 201 D C -0.945 175.295 176.300 -0.100 0.000 1.138 201 D CA 0.873 54.813 54.000 -0.099 0.000 0.873 201 D CB 0.129 40.797 40.800 -0.220 0.000 1.183 201 D HN 0.353 nan 8.370 nan 0.000 0.458 202 F N 2.853 122.644 119.950 -0.265 0.000 2.536 202 F HA 0.156 4.683 4.527 0.000 0.000 0.322 202 F C -0.504 175.163 175.800 -0.221 0.000 1.144 202 F CA -0.769 57.111 58.000 -0.200 0.000 0.924 202 F CB 1.087 40.053 39.000 -0.057 0.000 1.181 202 F HN 0.233 nan 8.300 nan 0.000 0.438 203 H N 6.738 125.609 119.070 -0.332 0.000 2.761 203 H HA 0.219 4.775 4.556 0.000 0.000 0.284 203 H C 0.563 175.769 175.328 -0.204 0.000 1.105 203 H CA -0.255 55.686 56.048 -0.178 0.000 1.352 203 H CB 1.319 30.984 29.762 -0.162 0.000 1.423 203 H HN 0.726 nan 8.280 nan 0.000 0.464 204 K N 1.619 122.100 120.400 0.135 0.000 2.283 204 K HA -0.030 4.290 4.320 0.000 0.000 0.202 204 K C 0.436 177.095 176.600 0.098 0.000 1.048 204 K CA 0.711 57.104 56.287 0.177 0.000 0.948 204 K CB 0.342 32.966 32.500 0.205 0.000 0.742 204 K HN 0.591 nan 8.250 nan 0.000 0.458 205 S N -2.578 113.168 115.700 0.077 0.000 2.656 205 S HA 0.466 4.936 4.470 0.000 0.000 0.265 205 S C 0.564 175.163 174.600 -0.002 0.000 1.132 205 S CA -0.530 57.687 58.200 0.027 0.000 0.819 205 S CB 0.958 64.175 63.200 0.028 0.000 1.119 205 S HN -0.056 nan 8.310 nan 0.000 0.476 206 A N 1.503 124.291 122.820 -0.053 0.000 1.859 206 A HA -0.118 4.202 4.320 0.000 0.000 0.217 206 A C 1.942 179.499 177.584 -0.046 0.000 1.198 206 A CA 2.234 54.213 52.037 -0.097 0.000 0.629 206 A CB -1.115 17.830 19.000 -0.090 0.000 0.830 206 A HN 0.849 nan 8.150 nan 0.000 0.446 207 K N 0.382 120.775 120.400 -0.012 0.000 2.288 207 K HA -0.108 4.212 4.320 0.000 0.000 0.201 207 K C 0.025 176.648 176.600 0.038 0.000 1.048 207 K CA 1.114 57.406 56.287 0.008 0.000 0.956 207 K CB -0.019 32.485 32.500 0.007 0.000 0.746 207 K HN 0.833 nan 8.250 nan 0.000 0.461 208 E N -0.012 120.225 120.200 0.062 0.000 2.210 208 E HA 0.389 4.739 4.350 0.000 0.000 0.266 208 E C -1.150 175.532 176.600 0.137 0.000 0.883 208 E CA -1.046 55.406 56.400 0.086 0.000 0.761 208 E CB 2.174 31.918 29.700 0.073 0.000 1.156 208 E HN -0.201 nan 8.360 nan 0.000 0.412 209 V N 2.809 122.800 119.914 0.129 0.000 2.914 209 V HA 0.630 4.750 4.120 0.000 0.000 0.314 209 V C -0.761 175.382 176.094 0.081 0.000 1.084 209 V CA -0.907 61.464 62.300 0.118 0.000 0.963 209 V CB 1.866 33.761 31.823 0.121 0.000 1.025 209 V HN 0.661 nan 8.190 nan 0.000 0.432 210 V N 1.990 121.949 119.914 0.076 0.000 3.130 210 V HA 0.565 4.685 4.120 0.000 0.000 0.310 210 V C -1.369 174.760 176.094 0.058 0.000 1.158 210 V CA -0.489 61.855 62.300 0.073 0.000 1.029 210 V CB 2.620 34.497 31.823 0.089 0.000 1.057 210 V HN 0.910 nan 8.190 nan 0.000 0.436 211 Q N 3.190 123.017 119.800 0.045 0.000 2.340 211 Q HA 0.560 4.900 4.340 0.000 0.000 0.259 211 Q C -0.730 175.290 176.000 0.034 0.000 0.964 211 Q CA -0.261 55.567 55.803 0.041 0.000 0.900 211 Q CB 1.718 30.476 28.738 0.034 0.000 1.228 211 Q HN 0.832 nan 8.270 nan 0.000 0.449 212 V N -1.135 118.802 119.914 0.038 0.000 3.102 212 V HA 0.493 4.613 4.120 0.000 0.000 0.312 212 V C -0.463 175.644 176.094 0.022 0.000 1.135 212 V CA -1.235 61.071 62.300 0.009 0.000 1.022 212 V CB 2.311 34.107 31.823 -0.046 0.000 1.056 212 V HN 0.495 nan 8.190 nan 0.000 0.436 213 D N 2.227 122.633 120.400 0.009 0.000 2.450 213 D HA 0.369 5.009 4.640 0.000 0.000 0.247 213 D C -0.032 176.263 176.300 -0.009 0.000 1.162 213 D CA 0.759 54.769 54.000 0.016 0.000 0.879 213 D CB 1.119 41.922 40.800 0.004 0.000 1.163 213 D HN 0.811 nan 8.370 nan 0.000 0.472 214 T N 2.864 117.425 114.554 0.010 0.000 2.886 214 T HA 0.433 4.783 4.350 0.000 0.000 0.292 214 T C 0.310 174.919 174.700 -0.153 0.000 1.012 214 T CA -0.698 61.340 62.100 -0.103 0.000 0.982 214 T CB 1.363 70.182 68.868 -0.082 0.000 1.018 214 T HN 0.125 nan 8.240 nan 0.000 0.451 215 M N 2.597 121.961 119.600 -0.393 0.000 2.478 215 M HA 0.575 5.055 4.480 0.000 0.000 0.327 215 M C -1.406 174.636 176.300 -0.430 0.000 1.187 215 M CA -0.781 54.319 55.300 -0.332 0.000 1.022 215 M CB 1.411 33.607 32.600 -0.674 0.000 1.629 215 M HN 0.575 nan 8.290 nan 0.000 0.461 216 Y N 1.767 122.152 120.300 0.141 0.000 2.406 216 Y HA 0.662 5.212 4.550 0.000 0.000 0.340 216 Y C -0.870 175.173 175.900 0.239 0.000 0.975 216 Y CA -0.684 57.524 58.100 0.180 0.000 1.056 216 Y CB 1.798 40.300 38.460 0.069 0.000 1.210 216 Y HN 0.538 nan 8.280 nan 0.000 0.448 217 L N 4.457 125.852 121.223 0.288 0.000 2.439 217 L HA 0.500 4.840 4.340 0.000 0.000 0.270 217 L C -1.524 175.372 176.870 0.043 0.000 0.972 217 L CA -0.583 54.298 54.840 0.069 0.000 0.836 217 L CB 1.443 43.376 42.059 -0.210 0.000 1.255 217 L HN 0.678 nan 8.230 nan 0.000 0.404 218 D N 2.945 123.343 120.400 -0.003 0.000 2.272 218 D HA 0.263 4.903 4.640 0.000 0.000 0.247 218 D C -0.078 176.148 176.300 -0.124 0.000 0.990 218 D CA -0.275 53.698 54.000 -0.044 0.000 0.931 218 D CB 1.647 42.428 40.800 -0.032 0.000 1.195 218 D HN 0.475 nan 8.370 nan 0.000 0.477 219 E N -0.187 119.913 120.200 -0.166 0.000 2.328 219 E HA -0.217 4.133 4.350 0.000 0.000 0.233 219 E C -0.417 175.988 176.600 -0.324 0.000 1.219 219 E CA 0.561 56.821 56.400 -0.233 0.000 0.717 219 E CB -0.596 29.015 29.700 -0.148 0.000 1.210 219 E HN 0.267 nan 8.360 nan 0.000 0.381 220 Q N -0.295 119.231 119.800 -0.457 0.000 2.257 220 Q HA 0.361 4.701 4.340 0.000 0.000 0.262 220 Q C -0.578 174.918 176.000 -0.840 0.000 0.997 220 Q CA -0.515 54.875 55.803 -0.689 0.000 0.873 220 Q CB 0.913 28.998 28.738 -1.088 0.000 1.312 220 Q HN 0.195 nan 8.270 nan 0.000 0.450 221 Y N 1.263 121.173 120.300 -0.650 0.000 2.454 221 Y HA 0.346 4.896 4.550 0.000 0.000 0.345 221 Y C -0.460 175.184 175.900 -0.427 0.000 0.970 221 Y CA 0.051 57.899 58.100 -0.420 0.000 1.204 221 Y CB 0.457 38.786 38.460 -0.217 0.000 1.122 221 Y HN 0.399 nan 8.280 nan 0.000 0.514 222 F N 1.439 121.402 119.950 0.021 0.000 2.577 222 F HA 0.348 4.875 4.527 0.000 0.000 0.318 222 F C 0.145 175.966 175.800 0.034 0.000 1.065 222 F CA -1.595 56.395 58.000 -0.017 0.000 0.929 222 F CB 1.311 40.241 39.000 -0.116 0.000 1.237 222 F HN 0.352 nan 8.300 nan 0.000 0.468 223 N N 2.042 120.886 118.700 0.241 0.000 2.411 223 N HA -0.023 4.717 4.740 0.000 0.000 0.261 223 N C -1.338 174.272 175.510 0.166 0.000 1.248 223 N CA 0.632 53.781 53.050 0.165 0.000 0.885 223 N CB 0.493 39.035 38.487 0.091 0.000 1.062 223 N HN 0.568 nan 8.380 nan 0.000 0.471 224 Y N 2.307 122.640 120.300 0.055 0.000 2.534 224 Y HA 0.475 5.025 4.550 0.000 0.000 0.345 224 Y C -1.777 174.211 175.900 0.147 0.000 1.031 224 Y CA -0.986 57.135 58.100 0.034 0.000 1.022 224 Y CB 1.400 39.871 38.460 0.018 0.000 1.292 224 Y HN 0.524 nan 8.280 nan 0.000 0.459 225 Y N 3.260 123.200 120.300 -0.601 0.000 2.480 225 Y HA 0.392 4.942 4.550 0.000 0.000 0.329 225 Y C -1.535 174.039 175.900 -0.544 0.000 1.127 225 Y CA -0.793 57.083 58.100 -0.373 0.000 1.037 225 Y CB 1.812 40.143 38.460 -0.214 0.000 1.320 225 Y HN 0.661 nan 8.280 nan 0.000 0.446 226 E N 4.893 124.503 120.200 -0.983 0.000 2.073 226 E HA 0.273 4.623 4.350 0.000 0.000 0.269 226 E C -1.342 174.592 176.600 -1.110 0.000 0.917 226 E CA -0.596 55.310 56.400 -0.823 0.000 0.757 226 E CB 1.236 30.610 29.700 -0.545 0.000 1.111 226 E HN 0.529 nan 8.360 nan 0.000 0.410 227 C N 4.216 123.121 119.300 -0.659 0.000 2.349 227 C HA 0.190 4.650 4.460 0.000 0.000 0.348 227 C C 1.236 176.041 174.990 -0.309 0.000 1.223 227 C CA -0.329 58.461 59.018 -0.380 0.000 1.746 227 C CB -1.110 26.526 27.740 -0.173 0.000 2.360 227 C HN 0.868 nan 8.230 nan 0.000 0.533 228 H N 1.520 120.554 119.070 -0.060 0.000 2.403 228 H HA -0.073 4.483 4.556 0.000 0.000 0.298 228 H C 2.201 177.556 175.328 0.045 0.000 1.059 228 H CA 1.856 57.893 56.048 -0.018 0.000 1.363 228 H CB -0.134 29.621 29.762 -0.010 0.000 1.410 228 H HN 0.857 nan 8.280 nan 0.000 0.528 229 H N 0.753 119.886 119.070 0.105 0.000 2.387 229 H HA -0.078 4.478 4.556 0.000 0.000 0.299 229 H C 1.598 176.950 175.328 0.039 0.000 1.090 229 H CA 1.144 57.235 56.048 0.071 0.000 1.332 229 H CB 0.050 29.860 29.762 0.081 0.000 1.386 229 H HN 0.311 nan 8.280 nan 0.000 0.516 230 L N 0.335 121.473 121.223 -0.141 0.000 2.509 230 L HA -0.037 4.303 4.340 0.000 0.000 0.222 230 L C 0.410 177.199 176.870 -0.136 0.000 1.123 230 L CA 0.462 55.175 54.840 -0.212 0.000 0.856 230 L CB 0.058 42.044 42.059 -0.122 0.000 0.985 230 L HN 0.262 nan 8.230 nan 0.000 0.456 231 D N 0.771 121.117 120.400 -0.091 0.000 2.735 231 D HA -0.176 4.464 4.640 0.000 0.000 0.235 231 D C -0.265 175.988 176.300 -0.079 0.000 1.175 231 D CA 0.837 54.796 54.000 -0.068 0.000 0.683 231 D CB -0.408 40.363 40.800 -0.048 0.000 1.008 231 D HN 0.409 nan 8.370 nan 0.000 0.416 232 A N 0.733 123.488 122.820 -0.109 0.000 2.593 232 A HA 0.785 5.105 4.320 0.000 0.000 0.290 232 A C -0.643 176.860 177.584 -0.134 0.000 1.126 232 A CA -0.880 51.102 52.037 -0.091 0.000 0.695 232 A CB 1.492 20.450 19.000 -0.071 0.000 1.290 232 A HN 0.081 nan 8.150 nan 0.000 0.414 233 K N -0.232 120.118 120.400 -0.084 0.000 2.267 233 K HA 0.738 5.058 4.320 0.000 0.000 0.246 233 K C -1.753 174.866 176.600 0.032 0.000 0.954 233 K CA -0.551 55.674 56.287 -0.104 0.000 0.824 233 K CB 1.948 34.450 32.500 0.003 0.000 1.167 233 K HN 0.434 nan 8.250 nan 0.000 0.431 234 L N 2.426 123.582 121.223 -0.112 0.000 2.386 234 L HA 0.541 4.881 4.340 0.000 0.000 0.271 234 L C -1.303 175.374 176.870 -0.322 0.000 0.993 234 L CA -0.717 54.071 54.840 -0.087 0.000 0.819 234 L CB 1.621 43.649 42.059 -0.052 0.000 1.294 234 L HN 0.423 nan 8.230 nan 0.000 0.414 235 L N 2.402 123.330 121.223 -0.492 0.000 2.410 235 L HA 0.573 4.913 4.340 0.000 0.000 0.270 235 L C -0.724 175.875 176.870 -0.451 0.000 0.983 235 L CA -0.150 54.272 54.840 -0.697 0.000 0.822 235 L CB 1.968 43.021 42.059 -1.676 0.000 1.285 235 L HN 0.723 nan 8.230 nan 0.000 0.409 236 E N 5.650 125.664 120.200 -0.309 0.000 2.114 236 E HA 0.403 4.753 4.350 0.000 0.000 0.266 236 E C -1.608 174.765 176.600 -0.378 0.000 0.896 236 E CA -0.583 55.655 56.400 -0.271 0.000 0.750 236 E CB 0.975 30.591 29.700 -0.139 0.000 1.121 236 E HN 0.740 nan 8.360 nan 0.000 0.413 237 L N 6.823 127.767 121.223 -0.465 0.000 2.265 237 L HA 0.402 4.742 4.340 0.000 0.000 0.288 237 L C -2.186 174.420 176.870 -0.440 0.000 1.058 237 L CA -2.135 52.297 54.840 -0.680 0.000 0.809 237 L CB 1.138 42.771 42.059 -0.710 0.000 1.179 237 L HN 0.463 nan 8.230 nan 0.000 0.429 238 P HA 0.269 nan 4.420 nan 0.000 0.285 238 P C -0.916 176.372 177.300 -0.021 0.000 1.259 238 P CA -0.268 62.759 63.100 -0.121 0.000 0.794 238 P CB 0.631 32.341 31.700 0.017 0.000 0.940 239 F N 1.414 121.462 119.950 0.164 0.000 2.399 239 F HA 0.365 4.892 4.527 0.000 0.000 0.328 239 F C 1.366 177.246 175.800 0.134 0.000 1.084 239 F CA -0.769 57.307 58.000 0.127 0.000 1.053 239 F CB 0.836 39.856 39.000 0.034 0.000 1.209 239 F HN 0.047 nan 8.300 nan 0.000 0.502 240 K N 0.821 121.432 120.400 0.352 0.000 2.451 240 K HA 0.338 4.658 4.320 0.000 0.000 0.280 240 K C 0.801 177.592 176.600 0.318 0.000 1.020 240 K CA 0.977 57.416 56.287 0.252 0.000 1.008 240 K CB 0.008 32.611 32.500 0.173 0.000 0.917 240 K HN 0.930 nan 8.250 nan 0.000 0.478 241 G N 1.449 110.405 108.800 0.260 0.000 2.176 241 G HA2 -0.212 3.748 3.960 0.000 0.000 0.232 241 G HA3 -0.212 3.748 3.960 0.000 0.000 0.232 241 G C 0.708 175.823 174.900 0.359 0.000 0.986 241 G CA 0.179 45.450 45.100 0.284 0.000 0.643 241 G HN 1.114 nan 8.290 nan 0.000 0.522 242 G N -1.058 107.919 108.800 0.294 0.000 2.218 242 G HA2 0.265 4.225 3.960 0.000 0.000 0.216 242 G HA3 0.265 4.225 3.960 0.000 0.000 0.216 242 G C 1.024 176.038 174.900 0.191 0.000 0.994 242 G CA 1.126 46.360 45.100 0.224 0.000 0.637 242 G HN 2.245 nan 8.290 nan 0.000 0.505 243 A N -0.021 122.912 122.820 0.187 0.000 2.366 243 A HA 0.831 5.151 4.320 0.000 0.000 0.250 243 A C 0.835 178.587 177.584 0.279 0.000 1.099 243 A CA 1.241 53.345 52.037 0.111 0.000 0.794 243 A CB 0.527 19.453 19.000 -0.123 0.000 1.056 243 A HN 2.172 nan 8.150 nan 0.000 0.499 244 S N -0.951 114.915 115.700 0.276 0.000 2.565 244 S HA 0.565 5.035 4.470 0.000 0.000 0.269 244 S C -1.289 173.337 174.600 0.044 0.000 1.153 244 S CA -0.640 57.583 58.200 0.039 0.000 0.835 244 S CB 1.018 64.205 63.200 -0.022 0.000 1.122 244 S HN 1.525 nan 8.310 nan 0.000 0.462 245 L N 1.824 122.928 121.223 -0.199 0.000 2.298 245 L HA 0.714 5.054 4.340 0.000 0.000 0.284 245 L C -0.635 176.163 176.870 -0.121 0.000 1.013 245 L CA 0.280 55.121 54.840 0.003 0.000 0.824 245 L CB 1.611 43.757 42.059 0.145 0.000 1.221 245 L HN 0.901 nan 8.230 nan 0.000 0.418 246 T N 6.349 120.754 114.554 -0.248 0.000 2.758 246 T HA 0.551 4.901 4.350 0.000 0.000 0.285 246 T C -0.195 174.358 174.700 -0.245 0.000 0.981 246 T CA -0.304 61.541 62.100 -0.424 0.000 0.965 246 T CB 0.712 69.022 68.868 -0.930 0.000 0.927 246 T HN 0.282 nan 8.240 nan 0.000 0.448 247 I N 3.815 124.326 120.570 -0.097 0.000 2.353 247 I HA 0.362 4.532 4.170 0.000 0.000 0.293 247 I C 0.008 176.205 176.117 0.134 0.000 0.992 247 I CA -0.997 60.377 61.300 0.123 0.000 1.268 247 I CB 1.319 39.446 38.000 0.211 0.000 1.387 247 I HN 0.290 nan 8.210 nan 0.000 0.478 248 V N 7.202 127.203 119.914 0.145 0.000 2.334 248 V HA 0.324 4.444 4.120 0.000 0.000 0.281 248 V C -0.274 175.873 176.094 0.089 0.000 1.016 248 V CA -0.639 61.712 62.300 0.085 0.000 0.832 248 V CB 1.762 33.575 31.823 -0.016 0.000 0.999 248 V HN 0.452 nan 8.190 nan 0.000 0.439 249 L N 6.194 127.447 121.223 0.051 0.000 2.294 249 L HA 0.596 4.936 4.340 0.000 0.000 0.283 249 L C 0.629 177.479 176.870 -0.034 0.000 1.015 249 L CA 0.104 54.888 54.840 -0.093 0.000 0.831 249 L CB 1.751 43.563 42.059 -0.412 0.000 1.217 249 L HN 0.742 nan 8.230 nan 0.000 0.420 250 S N 2.936 118.659 115.700 0.039 0.000 2.572 250 S HA 0.152 4.622 4.470 0.000 0.000 0.279 250 S C 0.925 175.587 174.600 0.103 0.000 1.341 250 S CA -0.439 57.798 58.200 0.061 0.000 1.043 250 S CB 0.514 63.753 63.200 0.064 0.000 0.887 250 S HN 0.702 nan 8.310 nan 0.000 0.516 251 N N 1.360 120.061 118.700 0.001 0.000 2.244 251 N HA -0.041 4.699 4.740 0.000 0.000 0.183 251 N C 0.201 175.651 175.510 -0.099 0.000 1.016 251 N CA 0.983 54.013 53.050 -0.035 0.000 0.866 251 N CB -0.230 38.230 38.487 -0.045 0.000 0.980 251 N HN 0.632 nan 8.380 nan 0.000 0.430 252 Q N 0.389 120.125 119.800 -0.107 0.000 2.222 252 Q HA 0.205 4.545 4.340 0.000 0.000 0.252 252 Q C 1.589 177.405 176.000 -0.307 0.000 0.926 252 Q CA -0.584 55.107 55.803 -0.186 0.000 0.899 252 Q CB 1.496 30.165 28.738 -0.116 0.000 1.250 252 Q HN -0.007 nan 8.270 nan 0.000 0.441 253 I N 0.796 121.103 120.570 -0.438 0.000 2.185 253 I HA -0.282 3.888 4.170 0.000 0.000 0.246 253 I C 0.879 176.895 176.117 -0.168 0.000 1.088 253 I CA 1.820 62.810 61.300 -0.516 0.000 1.347 253 I CB -0.280 37.498 38.000 -0.370 0.000 1.041 253 I HN 0.647 nan 8.210 nan 0.000 0.415 254 E N -0.030 120.109 120.200 -0.102 0.000 2.496 254 E HA 0.169 4.519 4.350 0.000 0.000 0.202 254 E C 1.574 178.173 176.600 -0.002 0.000 1.021 254 E CA -0.018 56.367 56.400 -0.026 0.000 1.015 254 E CB 0.222 29.901 29.700 -0.034 0.000 1.102 254 E HN 0.424 nan 8.360 nan 0.000 0.452 255 G N 0.905 109.710 108.800 0.008 0.000 3.026 255 G HA2 -0.097 3.863 3.960 0.000 0.000 0.208 255 G HA3 -0.097 3.863 3.960 0.000 0.000 0.208 255 G C 1.274 176.188 174.900 0.023 0.000 1.169 255 G CA -0.091 45.013 45.100 0.007 0.000 0.788 255 G HN 0.178 nan 8.290 nan 0.000 0.533 256 L N 1.514 122.764 121.223 0.046 0.000 1.994 256 L HA -0.075 4.265 4.340 0.000 0.000 0.208 256 L C 3.016 179.910 176.870 0.040 0.000 1.071 256 L CA 2.275 57.142 54.840 0.045 0.000 0.745 256 L CB -0.730 41.364 42.059 0.059 0.000 0.892 256 L HN 0.151 nan 8.230 nan 0.000 0.431 257 V N -2.685 117.255 119.914 0.043 0.000 2.317 257 V HA -0.301 3.819 4.120 0.000 0.000 0.251 257 V C 2.383 178.494 176.094 0.028 0.000 1.065 257 V CA 2.107 64.434 62.300 0.046 0.000 1.049 257 V CB -1.874 29.971 31.823 0.037 0.000 0.651 257 V HN 0.521 nan 8.190 nan 0.000 0.450 258 S N 1.329 117.034 115.700 0.009 0.000 2.365 258 S HA -0.123 4.347 4.470 0.000 0.000 0.225 258 S C 1.926 176.512 174.600 -0.023 0.000 1.039 258 S CA 2.153 60.347 58.200 -0.011 0.000 1.033 258 S CB -0.667 62.517 63.200 -0.026 0.000 0.887 258 S HN 0.599 nan 8.310 nan 0.000 0.447 259 L N 1.062 122.270 121.223 -0.025 0.000 2.201 259 L HA -0.081 4.259 4.340 0.000 0.000 0.212 259 L C 2.435 179.279 176.870 -0.043 0.000 1.105 259 L CA 1.145 55.955 54.840 -0.051 0.000 0.775 259 L CB -0.503 41.520 42.059 -0.060 0.000 0.913 259 L HN 0.373 nan 8.230 nan 0.000 0.440 260 E N -0.809 119.395 120.200 0.006 0.000 2.299 260 E HA -0.061 4.289 4.350 0.000 0.000 0.193 260 E C 2.175 178.809 176.600 0.057 0.000 0.998 260 E CA 0.587 57.019 56.400 0.053 0.000 0.851 260 E CB 0.177 29.969 29.700 0.153 0.000 0.795 260 E HN 0.301 nan 8.360 nan 0.000 0.492 261 S N 0.916 116.638 115.700 0.037 0.000 2.453 261 S HA -0.018 4.452 4.470 0.000 0.000 0.231 261 S C 1.040 175.659 174.600 0.033 0.000 1.005 261 S CA 0.870 59.092 58.200 0.036 0.000 0.949 261 S CB 0.076 63.292 63.200 0.026 0.000 0.774 261 S HN 0.125 nan 8.310 nan 0.000 0.510 262 K N 0.566 120.975 120.400 0.015 0.000 2.861 262 K HA 0.317 4.637 4.320 0.000 0.000 0.210 262 K C 0.531 177.141 176.600 0.017 0.000 1.112 262 K CA -0.185 56.117 56.287 0.025 0.000 1.076 262 K CB 0.293 32.790 32.500 -0.005 0.000 0.853 262 K HN 0.055 nan 8.250 nan 0.000 0.463 263 I N 1.639 122.219 120.570 0.016 0.000 2.315 263 I HA -0.305 3.865 4.170 0.000 0.000 0.251 263 I C 1.275 177.441 176.117 0.081 0.000 1.125 263 I CA 1.810 63.107 61.300 -0.004 0.000 1.392 263 I CB 0.160 38.170 38.000 0.016 0.000 1.065 263 I HN 0.059 nan 8.210 nan 0.000 0.424 264 K N 0.235 120.685 120.400 0.084 0.000 2.026 264 K HA -0.141 4.179 4.320 0.000 0.000 0.208 264 K C 2.089 178.746 176.600 0.095 0.000 1.048 264 K CA 1.415 57.758 56.287 0.094 0.000 0.929 264 K CB -0.580 31.958 32.500 0.063 0.000 0.713 264 K HN 0.108 nan 8.250 nan 0.000 0.439 265 R N 0.668 121.224 120.500 0.093 0.000 2.096 265 R HA 0.031 4.371 4.340 0.000 0.000 0.235 265 R C 2.254 178.625 176.300 0.118 0.000 1.127 265 R CA 1.444 57.620 56.100 0.127 0.000 0.968 265 R CB -0.832 29.589 30.300 0.201 0.000 0.861 265 R HN 0.152 nan 8.270 nan 0.000 0.440 266 S N -0.316 115.387 115.700 0.006 0.000 2.447 266 S HA -0.040 4.430 4.470 0.000 0.000 0.233 266 S C 1.224 175.677 174.600 -0.245 0.000 1.006 266 S CA 0.975 59.094 58.200 -0.135 0.000 0.957 266 S CB -0.164 62.827 63.200 -0.348 0.000 0.773 266 S HN 0.240 nan 8.310 nan 0.000 0.507 267 F N 1.022 120.933 119.950 -0.064 0.000 2.717 267 F HA 0.347 4.874 4.527 0.000 0.000 0.295 267 F C 0.657 176.325 175.800 -0.219 0.000 1.117 267 F CA -0.371 57.493 58.000 -0.226 0.000 1.361 267 F CB -0.098 38.708 39.000 -0.325 0.000 1.112 267 F HN -0.019 nan 8.300 nan 0.000 0.594 268 L N 2.426 123.631 121.223 -0.030 0.000 2.543 268 L HA -0.001 4.339 4.340 0.000 0.000 0.285 268 L C -2.094 174.549 176.870 -0.378 0.000 1.236 268 L CA -1.552 53.169 54.840 -0.198 0.000 0.871 268 L CB -0.365 41.547 42.059 -0.246 0.000 1.121 268 L HN -0.198 nan 8.230 nan 0.000 0.501 269 P HA 0.170 nan 4.420 nan 0.000 0.271 269 P C -0.816 176.188 177.300 -0.492 0.000 1.216 269 P CA 0.130 63.073 63.100 -0.262 0.000 0.776 269 P CB 0.609 32.224 31.700 -0.141 0.000 0.881 270 H N 0.712 119.682 119.070 -0.167 0.000 2.834 270 H HA 0.270 4.826 4.556 0.000 0.000 0.369 270 H C 0.265 175.361 175.328 -0.386 0.000 1.174 270 H CA -0.657 55.157 56.048 -0.390 0.000 1.165 270 H CB 1.492 30.838 29.762 -0.694 0.000 1.820 270 H HN 0.353 nan 8.280 nan 0.000 0.558 271 N N 2.406 120.899 118.700 -0.346 0.000 3.027 271 N HA 0.049 4.789 4.740 0.000 0.000 0.309 271 N C -0.246 175.214 175.510 -0.082 0.000 1.222 271 N CA 0.041 53.002 53.050 -0.150 0.000 1.187 271 N CB 0.051 38.528 38.487 -0.016 0.000 1.458 271 N HN 0.191 nan 8.380 nan 0.000 0.535 272 L N 1.119 122.309 121.223 -0.054 0.000 2.367 272 L HA 0.171 4.511 4.340 0.000 0.000 0.275 272 L C 1.126 178.068 176.870 0.121 0.000 1.129 272 L CA -0.091 54.792 54.840 0.072 0.000 0.839 272 L CB 0.362 42.450 42.059 0.048 0.000 1.133 272 L HN 0.231 nan 8.230 nan 0.000 0.453 273 T N -0.436 114.230 114.554 0.188 0.000 2.908 273 T HA 0.409 4.759 4.350 0.000 0.000 0.290 273 T C -0.361 174.450 174.700 0.184 0.000 1.034 273 T CA -1.257 60.940 62.100 0.161 0.000 1.010 273 T CB 1.646 70.609 68.868 0.158 0.000 1.068 273 T HN 0.342 nan 8.240 nan 0.000 0.481 274 K N 2.701 123.193 120.400 0.154 0.000 2.363 274 K HA 0.194 4.514 4.320 0.000 0.000 0.289 274 K C 0.068 176.823 176.600 0.260 0.000 1.063 274 K CA -0.072 56.333 56.287 0.196 0.000 0.967 274 K CB 0.429 33.016 32.500 0.144 0.000 0.987 274 K HN 0.580 nan 8.250 nan 0.000 0.473 275 Q N 2.009 121.930 119.800 0.202 0.000 2.387 275 Q HA 0.292 4.632 4.340 0.000 0.000 0.273 275 Q C -0.698 175.150 176.000 -0.255 0.000 1.089 275 Q CA -1.306 54.530 55.803 0.054 0.000 0.824 275 Q CB 2.156 30.809 28.738 -0.141 0.000 1.367 275 Q HN 0.333 nan 8.270 nan 0.000 0.443 276 L N 2.138 123.010 121.223 -0.585 0.000 2.410 276 L HA 0.349 4.689 4.340 0.000 0.000 0.273 276 L C -0.884 175.673 176.870 -0.521 0.000 1.144 276 L CA 0.376 54.640 54.840 -0.960 0.000 0.863 276 L CB 0.800 42.330 42.059 -0.881 0.000 1.140 276 L HN 0.463 nan 8.230 nan 0.000 0.463 277 V N 5.759 125.408 119.914 -0.442 0.000 3.087 277 V HA 0.597 4.717 4.120 0.000 0.000 0.306 277 V C -1.195 174.810 176.094 -0.149 0.000 1.187 277 V CA -0.824 61.331 62.300 -0.242 0.000 0.999 277 V CB 2.552 34.294 31.823 -0.134 0.000 1.049 277 V HN 0.883 nan 8.190 nan 0.000 0.431 278 N N 2.542 121.217 118.700 -0.043 0.000 2.405 278 N HA 0.695 5.435 4.740 0.000 0.000 0.299 278 N C -0.845 174.740 175.510 0.125 0.000 1.075 278 N CA -0.156 52.909 53.050 0.025 0.000 0.884 278 N CB 1.982 40.486 38.487 0.029 0.000 1.194 278 N HN 0.859 nan 8.380 nan 0.000 0.491 279 V N -1.216 118.789 119.914 0.152 0.000 2.540 279 V HA 0.944 5.064 4.120 0.000 0.000 0.302 279 V C -0.544 175.612 176.094 0.103 0.000 1.035 279 V CA -1.077 61.338 62.300 0.192 0.000 0.873 279 V CB 1.265 33.209 31.823 0.201 0.000 0.992 279 V HN 0.677 nan 8.190 nan 0.000 0.428 280 A N 5.764 128.578 122.820 -0.010 0.000 2.293 280 A HA 0.840 5.160 4.320 0.000 0.000 0.312 280 A C -1.046 176.365 177.584 -0.289 0.000 1.309 280 A CA -0.466 51.374 52.037 -0.327 0.000 0.839 280 A CB 0.953 19.785 19.000 -0.281 0.000 1.155 280 A HN 1.438 nan 8.150 nan 0.000 0.501 281 L N 4.861 125.859 121.223 -0.376 0.000 2.343 281 L HA 0.634 4.974 4.340 0.000 0.000 0.278 281 L C -2.669 174.011 176.870 -0.317 0.000 0.996 281 L CA -1.858 52.793 54.840 -0.314 0.000 0.831 281 L CB 2.032 43.896 42.059 -0.326 0.000 1.232 281 L HN 0.328 nan 8.230 nan 0.000 0.413 282 P HA 0.115 nan 4.420 nan 0.000 0.269 282 P C -1.347 175.962 177.300 0.015 0.000 1.209 282 P CA -0.248 62.821 63.100 -0.053 0.000 0.776 282 P CB 0.219 31.933 31.700 0.024 0.000 0.876 283 K N 2.819 123.195 120.400 -0.041 0.000 2.237 283 K HA 0.549 4.869 4.320 0.000 0.000 0.270 283 K C -0.536 176.120 176.600 0.093 0.000 1.015 283 K CA -0.263 55.994 56.287 -0.050 0.000 0.949 283 K CB 0.184 32.630 32.500 -0.090 0.000 0.976 283 K HN 0.470 nan 8.250 nan 0.000 0.472 284 F N -1.590 118.322 119.950 -0.063 0.000 2.641 284 F HA 0.553 5.080 4.527 0.000 0.000 0.308 284 F C -1.434 174.340 175.800 -0.044 0.000 1.105 284 F CA -1.203 56.758 58.000 -0.065 0.000 0.964 284 F CB 1.871 40.832 39.000 -0.064 0.000 1.294 284 F HN 0.543 nan 8.300 nan 0.000 0.442 285 K N 3.495 123.977 120.400 0.137 0.000 2.378 285 K HA 0.807 5.127 4.320 0.000 0.000 0.252 285 K C -1.906 174.800 176.600 0.176 0.000 0.931 285 K CA -0.668 55.677 56.287 0.096 0.000 0.794 285 K CB 2.022 34.548 32.500 0.042 0.000 1.181 285 K HN 0.847 nan 8.250 nan 0.000 0.425 286 I N 2.472 123.170 120.570 0.214 0.000 2.619 286 I HA 0.314 4.484 4.170 0.000 0.000 0.292 286 I C -0.765 175.498 176.117 0.243 0.000 1.100 286 I CA -0.751 60.680 61.300 0.219 0.000 1.043 286 I CB 2.292 40.454 38.000 0.270 0.000 1.239 286 I HN 0.511 nan 8.210 nan 0.000 0.420 287 E N 4.045 124.366 120.200 0.201 0.000 2.199 287 E HA 0.584 4.934 4.350 0.000 0.000 0.265 287 E C -1.373 175.346 176.600 0.198 0.000 0.882 287 E CA -0.507 56.024 56.400 0.217 0.000 0.759 287 E CB 2.522 32.303 29.700 0.136 0.000 1.148 287 E HN 0.507 nan 8.360 nan 0.000 0.412 288 S N 1.094 116.933 115.700 0.233 0.000 2.542 288 S HA 0.548 5.018 4.470 0.000 0.000 0.293 288 S C -0.712 174.001 174.600 0.188 0.000 1.089 288 S CA -0.665 57.657 58.200 0.203 0.000 0.961 288 S CB 2.100 65.450 63.200 0.249 0.000 1.062 288 S HN 0.346 nan 8.310 nan 0.000 0.483 289 T N 2.024 116.657 114.554 0.131 0.000 2.840 289 T HA 0.547 4.897 4.350 0.000 0.000 0.287 289 T C -0.910 173.834 174.700 0.073 0.000 0.991 289 T CA -0.432 61.742 62.100 0.122 0.000 0.964 289 T CB 1.111 70.036 68.868 0.096 0.000 0.954 289 T HN 0.340 nan 8.240 nan 0.000 0.438 290 V N 3.097 123.071 119.914 0.100 0.000 2.448 290 V HA 0.354 4.474 4.120 0.000 0.000 0.295 290 V C -0.188 175.924 176.094 0.029 0.000 1.025 290 V CA -0.966 61.328 62.300 -0.009 0.000 0.859 290 V CB 1.864 33.637 31.823 -0.083 0.000 0.988 290 V HN 0.817 nan 8.190 nan 0.000 0.431 291 D N 3.337 123.692 120.400 -0.075 0.000 2.374 291 D HA 0.169 4.809 4.640 0.000 0.000 0.240 291 D C 0.467 176.704 176.300 -0.105 0.000 1.229 291 D CA 0.010 53.981 54.000 -0.047 0.000 0.895 291 D CB 0.545 41.291 40.800 -0.090 0.000 1.046 291 D HN 0.412 nan 8.370 nan 0.000 0.498 292 F N 2.582 122.521 119.950 -0.019 0.000 2.710 292 F HA 0.057 4.584 4.527 0.000 0.000 0.298 292 F C 2.358 178.155 175.800 -0.005 0.000 1.137 292 F CA 0.359 58.364 58.000 0.008 0.000 1.444 292 F CB 0.211 39.251 39.000 0.066 0.000 1.111 292 F HN 0.354 nan 8.300 nan 0.000 0.580 293 K N 1.107 121.524 120.400 0.028 0.000 2.026 293 K HA -0.244 4.076 4.320 0.000 0.000 0.208 293 K C 2.290 178.720 176.600 -0.282 0.000 1.048 293 K CA 1.612 57.723 56.287 -0.292 0.000 0.929 293 K CB -0.170 32.019 32.500 -0.519 0.000 0.713 293 K HN 0.128 nan 8.250 nan 0.000 0.439 294 K N 0.475 120.753 120.400 -0.204 0.000 2.044 294 K HA -0.156 4.164 4.320 0.000 0.000 0.210 294 K C 1.903 178.432 176.600 -0.117 0.000 1.049 294 K CA 1.809 57.998 56.287 -0.163 0.000 0.927 294 K CB -0.104 32.300 32.500 -0.160 0.000 0.713 294 K HN 0.055 nan 8.250 nan 0.000 0.443 295 V N 1.720 121.549 119.914 -0.141 0.000 2.261 295 V HA -0.268 3.852 4.120 0.000 0.000 0.246 295 V C 2.375 178.495 176.094 0.043 0.000 1.047 295 V CA 1.846 64.069 62.300 -0.128 0.000 1.015 295 V CB -0.397 31.230 31.823 -0.325 0.000 0.642 295 V HN 0.345 nan 8.190 nan 0.000 0.446 296 L N -0.713 120.618 121.223 0.181 0.000 2.141 296 L HA -0.172 4.168 4.340 0.000 0.000 0.209 296 L C 2.565 179.609 176.870 0.288 0.000 1.094 296 L CA 1.446 56.475 54.840 0.315 0.000 0.763 296 L CB -0.608 41.736 42.059 0.474 0.000 0.908 296 L HN 0.305 nan 8.230 nan 0.000 0.437 297 K N -0.079 120.460 120.400 0.231 0.000 2.057 297 K HA -0.161 4.159 4.320 0.000 0.000 0.207 297 K C 2.117 178.786 176.600 0.115 0.000 1.049 297 K CA 1.037 57.442 56.287 0.196 0.000 0.931 297 K CB -0.007 32.531 32.500 0.064 0.000 0.714 297 K HN 0.089 nan 8.250 nan 0.000 0.440 298 K N 0.815 121.255 120.400 0.066 0.000 2.283 298 K HA -0.039 4.281 4.320 0.000 0.000 0.202 298 K C 1.846 178.488 176.600 0.070 0.000 1.048 298 K CA 0.892 57.206 56.287 0.045 0.000 0.948 298 K CB 0.045 32.549 32.500 0.007 0.000 0.742 298 K HN 0.222 nan 8.250 nan 0.000 0.458 299 L N -1.117 120.170 121.223 0.107 0.000 2.529 299 L HA 0.097 4.437 4.340 0.000 0.000 0.223 299 L C 1.229 178.173 176.870 0.123 0.000 1.113 299 L CA 0.622 55.543 54.840 0.134 0.000 0.861 299 L CB 0.170 42.353 42.059 0.208 0.000 1.012 299 L HN 0.332 nan 8.230 nan 0.000 0.461 300 G N -0.454 108.413 108.800 0.111 0.000 2.273 300 G HA2 -0.178 3.782 3.960 0.000 0.000 0.162 300 G HA3 -0.178 3.782 3.960 0.000 0.000 0.162 300 G C 0.052 174.985 174.900 0.054 0.000 1.006 300 G CA -0.457 44.686 45.100 0.072 0.000 0.704 300 G HN -0.014 nan 8.290 nan 0.000 0.487 301 V N 2.381 122.349 119.914 0.090 0.000 2.372 301 V HA 0.471 4.591 4.120 0.000 0.000 0.261 301 V C 0.855 176.978 176.094 0.049 0.000 1.055 301 V CA 0.141 62.441 62.300 0.001 0.000 0.930 301 V CB 1.247 33.041 31.823 -0.048 0.000 1.031 301 V HN 0.216 nan 8.190 nan 0.000 0.479 302 K N 3.262 123.647 120.400 -0.025 0.000 2.353 302 K HA 0.246 4.566 4.320 0.000 0.000 0.206 302 K C 1.685 178.264 176.600 -0.034 0.000 1.191 302 K CA 0.056 56.379 56.287 0.061 0.000 0.897 302 K CB -0.275 32.258 32.500 0.056 0.000 1.283 302 K HN 0.216 nan 8.250 nan 0.000 0.477 303 K N 2.093 122.437 120.400 -0.094 0.000 2.044 303 K HA -0.032 4.288 4.320 0.000 0.000 0.210 303 K C 1.935 178.440 176.600 -0.159 0.000 1.049 303 K CA 1.779 58.006 56.287 -0.100 0.000 0.927 303 K CB -0.715 31.725 32.500 -0.100 0.000 0.713 303 K HN 0.242 nan 8.250 nan 0.000 0.443 304 A N -0.704 121.922 122.820 -0.323 0.000 2.125 304 A HA -0.083 4.237 4.320 0.000 0.000 0.219 304 A C 1.345 178.748 177.584 -0.302 0.000 1.156 304 A CA 1.131 52.940 52.037 -0.379 0.000 0.671 304 A CB -0.536 18.149 19.000 -0.525 0.000 0.794 304 A HN 0.253 nan 8.150 nan 0.000 0.459 305 F N -1.010 118.926 119.950 -0.025 0.000 2.727 305 F HA 0.359 4.886 4.527 0.000 0.000 0.302 305 F C 1.432 177.215 175.800 -0.029 0.000 1.097 305 F CA -0.248 57.737 58.000 -0.024 0.000 1.330 305 F CB -0.266 38.727 39.000 -0.012 0.000 1.084 305 F HN 0.214 nan 8.300 nan 0.000 0.578 306 G N -0.890 107.971 108.800 0.102 0.000 3.251 306 G HA2 0.198 4.158 3.960 0.000 0.000 0.248 306 G HA3 0.198 4.158 3.960 0.000 0.000 0.248 306 G C 0.004 174.908 174.900 0.007 0.000 1.320 306 G CA -0.324 44.809 45.100 0.055 0.000 0.982 306 G HN -0.138 nan 8.290 nan 0.000 0.575 307 D N -0.071 120.329 120.400 -0.000 0.000 2.178 307 D HA -0.054 4.586 4.640 0.000 0.000 0.202 307 D C 1.893 178.175 176.300 -0.030 0.000 0.974 307 D CA 0.875 54.866 54.000 -0.016 0.000 0.841 307 D CB 0.220 41.014 40.800 -0.010 0.000 0.953 307 D HN 0.582 nan 8.370 nan 0.000 0.478 308 E N 0.549 120.731 120.200 -0.031 0.000 2.511 308 E HA 0.154 4.504 4.350 0.000 0.000 0.196 308 E C 0.502 177.065 176.600 -0.061 0.000 1.066 308 E CA -0.263 56.112 56.400 -0.042 0.000 0.871 308 E CB 0.282 29.960 29.700 -0.036 0.000 0.863 308 E HN 0.109 nan 8.360 nan 0.000 0.520 309 A N 1.942 124.722 122.820 -0.068 0.000 2.477 309 A HA 0.025 4.345 4.320 0.000 0.000 0.246 309 A C 0.004 177.525 177.584 -0.106 0.000 1.078 309 A CA 0.032 52.013 52.037 -0.094 0.000 0.770 309 A CB 0.344 19.290 19.000 -0.091 0.000 1.011 309 A HN -0.015 nan 8.150 nan 0.000 0.494 310 D N 2.643 122.972 120.400 -0.119 0.000 2.404 310 D HA 0.320 4.960 4.640 0.000 0.000 0.267 310 D C -0.112 176.099 176.300 -0.147 0.000 1.194 310 D CA -0.205 53.720 54.000 -0.124 0.000 0.910 310 D CB 0.367 41.105 40.800 -0.104 0.000 1.090 310 D HN 0.401 nan 8.370 nan 0.000 0.511 311 L N 2.217 123.336 121.223 -0.173 0.000 2.848 311 L HA 0.100 4.440 4.340 0.000 0.000 0.240 311 L C 1.844 178.572 176.870 -0.237 0.000 1.232 311 L CA -0.098 54.615 54.840 -0.212 0.000 1.031 311 L CB -0.197 41.731 42.059 -0.220 0.000 1.338 311 L HN 0.206 nan 8.230 nan 0.000 0.509 312 S N -0.696 114.889 115.700 -0.192 0.000 2.469 312 S HA -0.116 4.354 4.470 0.000 0.000 0.238 312 S C 1.927 176.424 174.600 -0.172 0.000 0.998 312 S CA 0.943 59.039 58.200 -0.173 0.000 0.957 312 S CB -0.350 62.773 63.200 -0.128 0.000 0.764 312 S HN 0.517 nan 8.310 nan 0.000 0.514 313 G N 1.128 109.808 108.800 -0.199 0.000 2.534 313 G HA2 0.148 4.108 3.960 0.000 0.000 0.217 313 G HA3 0.148 4.108 3.960 0.000 0.000 0.217 313 G C 1.220 175.904 174.900 -0.361 0.000 1.128 313 G CA 0.510 45.491 45.100 -0.199 0.000 0.784 313 G HN 0.591 nan 8.290 nan 0.000 0.542 314 I N 0.084 120.345 120.570 -0.515 0.000 2.512 314 I HA 0.416 4.586 4.170 0.000 0.000 0.247 314 I C 1.114 177.040 176.117 -0.318 0.000 1.094 314 I CA 0.888 61.746 61.300 -0.735 0.000 1.427 314 I CB 0.225 37.736 38.000 -0.815 0.000 1.149 314 I HN 0.206 nan 8.210 nan 0.000 0.438 315 A N -0.396 122.289 122.820 -0.225 0.000 2.583 315 A HA 0.561 4.881 4.320 0.000 0.000 0.292 315 A C -0.124 177.376 177.584 -0.141 0.000 1.045 315 A CA -0.089 51.889 52.037 -0.098 0.000 0.672 315 A CB 0.042 19.048 19.000 0.009 0.000 1.283 315 A HN 0.618 nan 8.150 nan 0.000 0.419 316 G N 0.235 109.003 108.800 -0.053 0.000 2.697 316 G HA2 0.192 4.152 3.960 0.000 0.000 0.240 316 G HA3 0.192 4.152 3.960 0.000 0.000 0.240 316 G C -0.385 174.429 174.900 -0.144 0.000 1.346 316 G CA 0.599 45.629 45.100 -0.117 0.000 0.887 316 G HN 1.259 nan 8.290 nan 0.000 0.569 317 E N -0.101 120.001 120.200 -0.164 0.000 2.243 317 E HA 0.580 4.930 4.350 0.000 0.000 0.260 317 E C 0.499 177.002 176.600 -0.161 0.000 0.985 317 E CA -0.802 55.524 56.400 -0.123 0.000 0.858 317 E CB 0.808 30.466 29.700 -0.069 0.000 1.210 317 E HN 0.690 nan 8.360 nan 0.000 0.411 318 K N 0.329 120.656 120.400 -0.121 0.000 2.491 318 K HA 0.076 4.396 4.320 0.000 0.000 0.279 318 K C 0.634 177.160 176.600 -0.123 0.000 1.026 318 K CA 1.286 57.501 56.287 -0.120 0.000 1.070 318 K CB -0.325 32.122 32.500 -0.088 0.000 0.887 318 K HN 0.665 nan 8.250 nan 0.000 0.481 319 G N 3.801 112.520 108.800 -0.136 0.000 2.217 319 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 319 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 319 G C 0.574 175.383 174.900 -0.152 0.000 0.990 319 G CA 0.351 45.382 45.100 -0.116 0.000 0.627 319 G HN 0.769 nan 8.290 nan 0.000 0.522 320 D N 0.235 120.483 120.400 -0.254 0.000 2.097 320 D HA 0.081 4.721 4.640 0.000 0.000 0.195 320 D C 1.497 177.543 176.300 -0.422 0.000 0.989 320 D CA 1.048 54.778 54.000 -0.450 0.000 0.827 320 D CB 0.069 40.333 40.800 -0.894 0.000 0.966 320 D HN 0.519 nan 8.370 nan 0.000 0.456 321 L N 0.030 121.043 121.223 -0.349 0.000 2.342 321 L HA 0.514 4.854 4.340 0.000 0.000 0.271 321 L C -0.235 176.554 176.870 -0.134 0.000 1.008 321 L CA -1.003 53.705 54.840 -0.220 0.000 0.818 321 L CB 2.482 44.404 42.059 -0.228 0.000 1.296 321 L HN -0.188 nan 8.230 nan 0.000 0.427 322 V N -0.572 119.298 119.914 -0.072 0.000 3.130 322 V HA 0.552 4.672 4.120 0.000 0.000 0.310 322 V C -0.374 175.723 176.094 0.006 0.000 1.158 322 V CA -0.892 61.387 62.300 -0.035 0.000 1.029 322 V CB 2.230 34.054 31.823 0.002 0.000 1.057 322 V HN 0.561 nan 8.190 nan 0.000 0.436 323 I N 2.678 123.287 120.570 0.067 0.000 2.421 323 I HA 0.207 4.377 4.170 0.000 0.000 0.291 323 I C 1.255 177.486 176.117 0.190 0.000 1.089 323 I CA 0.220 61.609 61.300 0.149 0.000 1.354 323 I CB 1.368 39.515 38.000 0.245 0.000 1.413 323 I HN 0.826 nan 8.210 nan 0.000 0.513 324 S N 4.754 120.487 115.700 0.055 0.000 2.404 324 S HA 0.079 4.549 4.470 0.000 0.000 0.223 324 S C 0.211 174.789 174.600 -0.037 0.000 1.040 324 S CA 0.554 58.742 58.200 -0.019 0.000 0.957 324 S CB 0.012 63.138 63.200 -0.125 0.000 0.826 324 S HN 0.703 nan 8.310 nan 0.000 0.491 325 N N -0.570 118.125 118.700 -0.008 0.000 2.396 325 N HA 0.577 5.317 4.740 0.000 0.000 0.275 325 N C -1.657 173.894 175.510 0.069 0.000 1.218 325 N CA -0.473 52.575 53.050 -0.005 0.000 0.812 325 N CB 1.847 40.323 38.487 -0.019 0.000 1.592 325 N HN -0.010 nan 8.380 nan 0.000 0.480 326 I N 1.037 121.657 120.570 0.083 0.000 2.497 326 I HA 0.428 4.598 4.170 0.000 0.000 0.284 326 I C -1.217 175.007 176.117 0.178 0.000 1.060 326 I CA -0.899 60.492 61.300 0.151 0.000 1.071 326 I CB 1.739 39.869 38.000 0.216 0.000 1.216 326 I HN 0.114 nan 8.210 nan 0.000 0.442 327 V N 5.819 125.837 119.914 0.174 0.000 2.443 327 V HA 0.357 4.477 4.120 0.000 0.000 0.293 327 V C -0.297 175.928 176.094 0.218 0.000 1.021 327 V CA -0.522 61.889 62.300 0.185 0.000 0.848 327 V CB 1.748 33.654 31.823 0.138 0.000 0.998 327 V HN 0.739 nan 8.190 nan 0.000 0.424 328 Q N 4.151 124.126 119.800 0.292 0.000 2.256 328 Q HA 0.618 4.958 4.340 0.000 0.000 0.257 328 Q C -0.835 175.324 176.000 0.266 0.000 0.936 328 Q CA -0.650 55.324 55.803 0.286 0.000 0.903 328 Q CB 1.814 30.786 28.738 0.391 0.000 1.263 328 Q HN 0.713 nan 8.270 nan 0.000 0.440 329 K N 1.744 122.300 120.400 0.261 0.000 2.427 329 K HA 0.534 4.854 4.320 0.000 0.000 0.252 329 K C -1.735 175.062 176.600 0.329 0.000 0.931 329 K CA -0.426 56.021 56.287 0.267 0.000 0.793 329 K CB 1.690 34.326 32.500 0.225 0.000 1.211 329 K HN 0.774 nan 8.250 nan 0.000 0.426 330 S N 2.312 118.229 115.700 0.362 0.000 2.596 330 S HA 0.764 5.234 4.470 0.000 0.000 0.270 330 S C -1.147 173.706 174.600 0.421 0.000 1.155 330 S CA -0.917 57.533 58.200 0.417 0.000 0.827 330 S CB 0.935 64.440 63.200 0.507 0.000 1.130 330 S HN 0.546 nan 8.310 nan 0.000 0.467 331 F N -0.288 119.771 119.950 0.181 0.000 2.643 331 F HA 0.893 5.420 4.527 0.000 0.000 0.314 331 F C -1.356 174.453 175.800 0.015 0.000 1.096 331 F CA -1.320 56.735 58.000 0.091 0.000 0.953 331 F CB 1.174 40.194 39.000 0.034 0.000 1.345 331 F HN 0.823 nan 8.300 nan 0.000 0.468 332 I N 1.462 122.062 120.570 0.049 0.000 2.722 332 I HA 0.443 4.613 4.170 0.000 0.000 0.295 332 I C -2.052 174.073 176.117 0.014 0.000 1.161 332 I CA -0.374 60.851 61.300 -0.125 0.000 1.032 332 I CB 1.965 39.886 38.000 -0.132 0.000 1.244 332 I HN 0.799 nan 8.210 nan 0.000 0.421 333 D N 6.522 126.878 120.400 -0.075 0.000 2.473 333 D HA 0.354 4.994 4.640 0.000 0.000 0.253 333 D C -1.463 174.693 176.300 -0.241 0.000 1.233 333 D CA -0.088 53.859 54.000 -0.089 0.000 0.908 333 D CB 2.030 42.863 40.800 0.055 0.000 1.170 333 D HN 0.161 nan 8.370 nan 0.000 0.558 334 V N 3.440 123.081 119.914 -0.455 0.000 2.370 334 V HA 0.616 4.736 4.120 0.000 0.000 0.279 334 V C 0.543 176.482 176.094 -0.258 0.000 1.029 334 V CA -0.235 61.777 62.300 -0.480 0.000 0.870 334 V CB 1.101 32.291 31.823 -1.056 0.000 0.984 334 V HN 0.688 nan 8.190 nan 0.000 0.451 335 S N 2.933 118.598 115.700 -0.057 0.000 2.903 335 S HA 0.509 4.979 4.470 0.000 0.000 0.314 335 S C 0.562 175.293 174.600 0.219 0.000 1.177 335 S CA -0.695 57.515 58.200 0.017 0.000 0.859 335 S CB 1.557 64.762 63.200 0.007 0.000 1.265 335 S HN 0.445 nan 8.310 nan 0.000 0.584 336 E N 0.677 120.993 120.200 0.192 0.000 2.106 336 E HA -0.001 4.349 4.350 0.000 0.000 0.192 336 E C 1.544 178.479 176.600 0.557 0.000 0.984 336 E CA 1.102 57.709 56.400 0.344 0.000 0.806 336 E CB -0.017 29.816 29.700 0.221 0.000 0.750 336 E HN 0.519 nan 8.360 nan 0.000 0.458 337 E N -0.739 119.678 120.200 0.360 0.000 2.318 337 E HA 0.112 4.462 4.350 0.000 0.000 0.193 337 E C 0.896 177.570 176.600 0.124 0.000 0.998 337 E CA 0.805 57.378 56.400 0.288 0.000 0.859 337 E CB 0.863 30.646 29.700 0.139 0.000 0.812 337 E HN 0.246 nan 8.360 nan 0.000 0.492 338 G N -0.154 108.570 108.800 -0.127 0.000 2.480 338 G HA2 0.005 3.965 3.960 0.000 0.000 0.109 338 G HA3 0.005 3.965 3.960 0.000 0.000 0.109 338 G C -1.144 173.476 174.900 -0.466 0.000 1.172 338 G CA -0.197 44.390 45.100 -0.855 0.000 1.091 338 G HN 0.226 nan 8.290 nan 0.000 0.464 339 V N -2.291 117.349 119.914 -0.458 0.000 2.487 339 V HA 0.812 4.932 4.120 0.000 0.000 0.298 339 V C 0.378 176.328 176.094 -0.239 0.000 1.028 339 V CA 0.697 62.804 62.300 -0.322 0.000 0.860 339 V CB 1.162 32.792 31.823 -0.321 0.000 0.991 339 V HN 2.074 nan 8.190 nan 0.000 0.427 340 E N 2.416 122.536 120.200 -0.133 0.000 2.440 340 E HA -0.202 4.148 4.350 0.000 0.000 0.246 340 E C -0.046 176.518 176.600 -0.061 0.000 1.165 340 E CA 1.192 57.562 56.400 -0.048 0.000 0.726 340 E CB -1.318 28.383 29.700 0.001 0.000 1.271 340 E HN 1.907 nan 8.360 nan 0.000 0.397 341 A N 0.306 123.081 122.820 -0.075 0.000 2.304 341 A HA 0.839 5.159 4.320 0.000 0.000 0.323 341 A C 0.408 177.988 177.584 -0.006 0.000 1.195 341 A CA -0.058 51.950 52.037 -0.048 0.000 0.826 341 A CB 1.289 20.249 19.000 -0.068 0.000 1.184 341 A HN 0.765 nan 8.150 nan 0.000 0.496 342 A N 1.860 124.686 122.820 0.009 0.000 2.445 342 A HA 0.565 4.885 4.320 0.000 0.000 0.242 342 A C 0.901 178.516 177.584 0.051 0.000 1.075 342 A CA 0.240 52.292 52.037 0.024 0.000 0.777 342 A CB -0.095 18.919 19.000 0.022 0.000 1.013 342 A HN 2.224 nan 8.150 nan 0.000 0.493 343 A N 1.549 124.402 122.820 0.056 0.000 2.545 343 A HA 0.476 4.796 4.320 0.000 0.000 0.253 343 A C 1.002 178.646 177.584 0.099 0.000 1.074 343 A CA 0.536 52.623 52.037 0.084 0.000 0.760 343 A CB -0.579 18.465 19.000 0.073 0.000 1.005 343 A HN 1.839 nan 8.150 nan 0.000 0.506 344 A N 2.592 125.500 122.820 0.147 0.000 3.770 344 A HA 0.843 5.163 4.320 0.000 0.000 0.186 344 A C 0.576 178.253 177.584 0.155 0.000 1.796 344 A CA 0.529 52.668 52.037 0.169 0.000 1.822 344 A CB 0.355 19.524 19.000 0.282 0.000 1.392 344 A HN 1.097 nan 8.150 nan 0.000 0.461 345 T N -1.161 113.515 114.554 0.204 0.000 4.391 345 T HA 0.470 4.820 4.350 0.000 0.000 0.384 345 T C -2.075 172.657 174.700 0.053 0.000 1.000 345 T CA -0.193 61.977 62.100 0.117 0.000 1.038 345 T CB 0.060 68.929 68.868 0.002 0.000 1.175 345 T HN 0.416 nan 8.240 nan 0.000 0.466 346 Y N 1.903 122.271 120.300 0.113 0.000 2.615 346 Y HA 0.869 5.419 4.550 0.000 0.000 0.341 346 Y C -0.834 175.149 175.900 0.139 0.000 1.089 346 Y CA -1.129 57.042 58.100 0.117 0.000 1.049 346 Y CB 1.767 40.306 38.460 0.132 0.000 1.296 346 Y HN 0.594 nan 8.280 nan 0.000 0.470 347 I N 2.950 123.698 120.570 0.296 0.000 2.722 347 I HA 0.533 4.703 4.170 0.000 0.000 0.292 347 I C -2.480 173.762 176.117 0.208 0.000 1.267 347 I CA -1.561 59.872 61.300 0.222 0.000 1.036 347 I CB 1.885 39.940 38.000 0.092 0.000 1.281 347 I HN 0.555 nan 8.210 nan 0.000 0.423 348 P HA 0.659 nan 4.420 nan 0.000 0.330 348 P C -1.060 176.301 177.300 0.101 0.000 1.274 348 P CA -0.499 62.682 63.100 0.135 0.000 0.802 348 P CB 0.847 32.619 31.700 0.119 0.000 1.384 360 P HA 0.257 nan 4.420 nan 0.000 0.267 360 P C -0.309 176.904 177.300 -0.144 0.000 1.200 360 P CA -0.246 62.758 63.100 -0.161 0.000 0.772 360 P CB 0.464 32.066 31.700 -0.163 0.000 0.855 361 K N 2.152 122.424 120.400 -0.214 0.000 2.518 361 K HA 0.011 4.331 4.320 0.000 0.000 0.276 361 K C 0.301 176.853 176.600 -0.079 0.000 0.974 361 K CA 0.448 56.606 56.287 -0.215 0.000 0.986 361 K CB 0.205 32.378 32.500 -0.546 0.000 0.901 361 K HN 0.472 nan 8.250 nan 0.000 0.497 362 Q N 2.065 121.877 119.800 0.020 0.000 2.290 362 Q HA 0.283 4.623 4.340 0.000 0.000 0.259 362 Q C -0.820 175.309 176.000 0.216 0.000 0.941 362 Q CA -0.391 55.465 55.803 0.088 0.000 0.912 362 Q CB 1.025 29.793 28.738 0.050 0.000 1.244 362 Q HN 0.388 nan 8.270 nan 0.000 0.441 363 F N 4.126 124.111 119.950 0.058 0.000 2.564 363 F HA 0.415 4.942 4.527 0.000 0.000 0.361 363 F C -0.953 174.843 175.800 -0.007 0.000 1.161 363 F CA -0.531 57.502 58.000 0.055 0.000 1.198 363 F CB 0.496 39.548 39.000 0.086 0.000 1.424 363 F HN 0.414 nan 8.300 nan 0.000 0.517 364 I N 5.530 125.987 120.570 -0.188 0.000 2.306 364 I HA 0.226 4.396 4.170 0.000 0.000 0.288 364 I C -0.499 175.434 176.117 -0.306 0.000 1.036 364 I CA -0.812 60.397 61.300 -0.152 0.000 1.221 364 I CB 1.279 39.260 38.000 -0.032 0.000 1.385 364 I HN 0.082 nan 8.210 nan 0.000 0.472 365 V N 6.224 125.930 119.914 -0.346 0.000 2.276 365 V HA 0.103 4.223 4.120 0.000 0.000 0.249 365 V C 0.337 176.304 176.094 -0.211 0.000 1.160 365 V CA -0.065 61.962 62.300 -0.457 0.000 1.042 365 V CB -0.150 31.324 31.823 -0.581 0.000 1.224 365 V HN 0.835 nan 8.190 nan 0.000 0.496 366 D N 2.449 122.719 120.400 -0.216 0.000 2.620 366 D HA 0.115 4.755 4.640 0.000 0.000 0.260 366 D C 0.196 176.193 176.300 -0.505 0.000 1.367 366 D CA -0.132 53.762 54.000 -0.176 0.000 0.805 366 D CB 0.362 41.145 40.800 -0.027 0.000 1.096 366 D HN 0.627 nan 8.370 nan 0.000 0.488 367 H N -2.930 115.709 119.070 -0.718 0.000 2.948 367 H HA 0.508 5.064 4.556 0.000 0.000 0.315 367 H C -3.370 171.816 175.328 -0.236 0.000 1.360 367 H CA -1.788 53.811 56.048 -0.749 0.000 1.125 367 H CB -0.137 29.448 29.762 -0.296 0.000 1.844 367 H HN -0.314 nan 8.280 nan 0.000 0.529 368 P HA 0.108 nan 4.420 nan 0.000 0.266 368 P C -0.783 176.593 177.300 0.127 0.000 1.195 368 P CA 0.550 63.747 63.100 0.162 0.000 0.768 368 P CB -0.009 31.756 31.700 0.109 0.000 0.838 369 F N 0.516 120.449 119.950 -0.028 0.000 2.645 369 F HA 0.676 5.203 4.527 0.000 0.000 0.310 369 F C -1.117 174.681 175.800 -0.004 0.000 1.102 369 F CA -1.476 56.488 58.000 -0.060 0.000 0.952 369 F CB 0.900 39.841 39.000 -0.099 0.000 1.326 369 F HN 0.018 nan 8.300 nan 0.000 0.456 370 I N 2.426 123.068 120.570 0.120 0.000 2.488 370 I HA 0.536 4.706 4.170 0.000 0.000 0.299 370 I C -0.858 175.402 176.117 0.238 0.000 0.984 370 I CA -0.881 60.424 61.300 0.009 0.000 1.250 370 I CB 1.686 39.612 38.000 -0.124 0.000 1.389 370 I HN 0.700 nan 8.210 nan 0.000 0.488 371 F N 4.572 124.632 119.950 0.183 0.000 2.629 371 F HA 0.791 5.318 4.527 0.000 0.000 0.316 371 F C -1.381 174.631 175.800 0.354 0.000 1.081 371 F CA -1.228 56.905 58.000 0.222 0.000 0.954 371 F CB 1.311 40.495 39.000 0.307 0.000 1.337 371 F HN 0.410 nan 8.300 nan 0.000 0.474 372 Y N -0.041 120.544 120.300 0.476 0.000 2.558 372 Y HA 0.741 5.291 4.550 0.000 0.000 0.333 372 Y C -2.011 174.118 175.900 0.381 0.000 1.125 372 Y CA -1.866 56.485 58.100 0.418 0.000 1.039 372 Y CB 1.169 39.871 38.460 0.403 0.000 1.331 372 Y HN 0.747 nan 8.280 nan 0.000 0.456 373 I N 4.074 124.958 120.570 0.523 0.000 2.336 373 I HA 0.399 4.569 4.170 0.000 0.000 0.292 373 I C -0.518 175.731 176.117 0.220 0.000 0.991 373 I CA -0.775 60.711 61.300 0.310 0.000 1.227 373 I CB 1.646 39.749 38.000 0.172 0.000 1.366 373 I HN 0.619 nan 8.210 nan 0.000 0.466 374 K N 5.070 125.568 120.400 0.164 0.000 2.259 374 K HA 0.712 5.032 4.320 0.000 0.000 0.252 374 K C -1.337 175.240 176.600 -0.039 0.000 0.936 374 K CA -0.757 55.579 56.287 0.082 0.000 0.810 374 K CB 2.893 35.493 32.500 0.166 0.000 1.143 374 K HN 0.253 nan 8.250 nan 0.000 0.427 375 V N 3.727 123.577 119.914 -0.106 0.000 2.482 375 V HA 0.193 4.313 4.120 0.000 0.000 0.295 375 V C -0.520 175.555 176.094 -0.032 0.000 1.026 375 V CA -0.898 61.346 62.300 -0.093 0.000 0.856 375 V CB 1.216 32.943 31.823 -0.159 0.000 1.001 375 V HN 0.802 nan 8.190 nan 0.000 0.424 376 K N 3.860 124.277 120.400 0.028 0.000 3.150 376 K HA -0.235 4.085 4.320 0.000 0.000 0.267 376 K C 1.097 177.702 176.600 0.009 0.000 1.028 376 K CA 0.609 56.917 56.287 0.035 0.000 0.753 376 K CB -1.581 30.947 32.500 0.047 0.000 1.288 376 K HN 1.601 nan 8.250 nan 0.000 0.473 377 G N 0.049 108.857 108.800 0.012 0.000 2.212 377 G HA2 -0.382 3.578 3.960 0.000 0.000 0.266 377 G HA3 -0.382 3.578 3.960 0.000 0.000 0.266 377 G C 0.070 174.952 174.900 -0.031 0.000 0.978 377 G CA 0.645 45.747 45.100 0.004 0.000 0.632 377 G HN 0.460 nan 8.290 nan 0.000 0.537 378 M N 1.403 120.963 119.600 -0.067 0.000 2.180 378 M HA 0.614 5.094 4.480 0.000 0.000 0.350 378 M C 0.346 176.561 176.300 -0.140 0.000 1.125 378 M CA -0.864 54.356 55.300 -0.133 0.000 1.031 378 M CB 0.662 33.139 32.600 -0.206 0.000 1.623 378 M HN 0.119 nan 8.290 nan 0.000 0.451 379 I N 5.682 126.178 120.570 -0.123 0.000 2.587 379 I HA -0.110 4.060 4.170 0.000 0.000 0.284 379 I C 0.373 176.401 176.117 -0.148 0.000 1.134 379 I CA -0.160 61.091 61.300 -0.082 0.000 1.410 379 I CB 0.648 38.564 38.000 -0.140 0.000 1.392 379 I HN 0.791 nan 8.210 nan 0.000 0.545 380 L N 7.296 128.428 121.223 -0.151 0.000 2.316 380 L HA 0.303 4.643 4.340 0.000 0.000 0.207 380 L C -0.154 176.516 176.870 -0.333 0.000 1.070 380 L CA 1.168 55.823 54.840 -0.307 0.000 0.820 380 L CB -0.014 41.801 42.059 -0.407 0.000 0.992 380 L HN 0.344 nan 8.230 nan 0.000 0.466 381 F N -1.381 118.600 119.950 0.053 0.000 2.601 381 F HA 0.688 5.215 4.527 0.000 0.000 0.309 381 F C -0.137 175.797 175.800 0.222 0.000 1.089 381 F CA -0.846 57.247 58.000 0.155 0.000 0.940 381 F CB 1.615 40.727 39.000 0.186 0.000 1.273 381 F HN -0.245 nan 8.300 nan 0.000 0.450 382 A N 1.059 124.113 122.820 0.389 0.000 2.556 382 A HA 0.999 5.319 4.320 0.000 0.000 0.294 382 A C -0.645 176.923 177.584 -0.026 0.000 1.091 382 A CA -0.152 52.039 52.037 0.257 0.000 0.704 382 A CB 1.867 21.036 19.000 0.281 0.000 1.300 382 A HN 1.363 nan 8.150 nan 0.000 0.406 383 G N -0.128 108.327 108.800 -0.575 0.000 2.341 383 G HA2 0.674 4.634 3.960 0.000 0.000 0.299 383 G HA3 0.674 4.634 3.960 0.000 0.000 0.299 383 G C -1.316 172.913 174.900 -1.118 0.000 1.274 383 G CA -0.098 44.414 45.100 -0.980 0.000 0.853 383 G HN 1.512 nan 8.290 nan 0.000 0.493 384 R N -1.762 118.170 120.500 -0.945 0.000 2.710 384 R HA 0.767 5.107 4.340 0.000 0.000 0.270 384 R C -2.068 173.970 176.300 -0.436 0.000 1.021 384 R CA -0.859 54.893 56.100 -0.580 0.000 0.889 384 R CB 1.902 31.923 30.300 -0.465 0.000 1.243 384 R HN 0.599 nan 8.270 nan 0.000 0.464 385 V N 1.790 121.322 119.914 -0.635 0.000 2.483 385 V HA 0.352 4.472 4.120 0.000 0.000 0.297 385 V C 0.569 176.464 176.094 -0.333 0.000 1.027 385 V CA -0.089 61.861 62.300 -0.583 0.000 0.855 385 V CB 1.636 32.839 31.823 -1.034 0.000 0.995 385 V HN 1.087 nan 8.190 nan 0.000 0.424 386 T N -0.619 113.863 114.554 -0.121 0.000 3.003 386 T HA 0.235 4.585 4.350 0.000 0.000 0.261 386 T C 0.487 175.269 174.700 0.136 0.000 1.003 386 T CA 0.188 62.316 62.100 0.046 0.000 0.917 386 T CB 0.674 69.563 68.868 0.034 0.000 1.084 386 T HN 0.571 nan 8.240 nan 0.000 0.522 387 T N 1.074 115.634 114.554 0.009 0.000 2.982 387 T HA 0.661 5.011 4.350 0.000 0.000 0.321 387 T C -2.259 172.331 174.700 -0.182 0.000 1.229 387 T CA -0.501 61.591 62.100 -0.013 0.000 1.044 387 T CB 1.495 70.371 68.868 0.015 0.000 1.184 387 T HN 0.106 nan 8.240 nan 0.000 0.477 388 L N 3.757 124.833 121.223 -0.244 0.000 2.409 388 L HA 0.698 5.038 4.340 0.000 0.000 0.255 388 L C -0.089 176.702 176.870 -0.132 0.000 1.027 388 L CA -0.716 53.958 54.840 -0.277 0.000 0.834 388 L CB 2.303 44.017 42.059 -0.574 0.000 1.426 388 L HN 0.938 nan 8.230 nan 0.000 0.411 389 N N 0.000 118.648 118.700 -0.087 0.000 1.763 389 N HA 0.000 4.740 4.740 0.000 0.000 0.220 389 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 389 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 389 N HN 0.000 nan 8.380 nan 0.000 0.667