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 3bwr_1_C DATA FIRST_RESID 31 DATA SEQUENCE GIEVLGVKTG VDSFTEVECF LNPQMGNPDE HQKGLSKSLA AEKQFTDDSP DATA SEQUENCE DKEQLPCYSV ARIPLPNINE DLTCGNILMW EAVTVKTEVI GVTAMLNLHS DATA SEQUENCE GTQKTHENGA GKPIQGSNFH FFAVGGEPLE LQGVLANYRT KYPAQTVTPK DATA SEQUENCE NATVDSQQMN TDHKAVLDKD NAYPVECWVP DPSKNENTRY FGTYTGGENV DATA SEQUENCE PPVLHITNTA TTVLLDEQGV GPLCKADSLY VSAVDICGLF TNTSGTQQWK DATA SEQUENCE GLPRYFKITL RKRSVKN 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 31 G C 0.000 174.896 174.900 -0.007 0.000 0.946 31 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 32 I N 2.381 122.947 120.570 -0.006 0.000 2.328 32 I HA 0.327 4.499 4.170 0.003 0.000 0.287 32 I C -0.266 175.846 176.117 -0.008 0.000 1.012 32 I CA -0.328 60.968 61.300 -0.007 0.000 1.195 32 I CB 1.876 39.873 38.000 -0.005 0.000 1.350 32 I HN 0.360 nan 8.210 nan 0.000 0.464 33 E N 6.234 126.427 120.200 -0.011 0.000 2.220 33 E HA 0.136 4.488 4.350 0.003 0.000 0.272 33 E C -0.920 175.672 176.600 -0.015 0.000 1.099 33 E CA -0.274 56.119 56.400 -0.012 0.000 0.907 33 E CB 1.329 31.021 29.700 -0.012 0.000 1.022 33 E HN 0.392 nan 8.360 nan 0.000 0.428 34 V N 6.488 126.394 119.914 -0.013 0.000 2.498 34 V HA 0.175 4.296 4.120 0.003 0.000 0.279 34 V C -0.232 175.851 176.094 -0.019 0.000 1.048 34 V CA -0.293 61.998 62.300 -0.016 0.000 0.967 34 V CB 0.879 32.695 31.823 -0.011 0.000 0.988 34 V HN 0.644 nan 8.190 nan 0.000 0.473 35 L N 5.418 126.625 121.223 -0.026 0.000 2.849 35 L HA 0.744 5.085 4.340 0.003 0.000 0.230 35 L C 1.149 178.000 176.870 -0.032 0.000 1.589 35 L CA 0.484 55.307 54.840 -0.028 0.000 1.664 35 L CB 0.143 42.181 42.059 -0.034 0.000 2.392 35 L HN 0.672 nan 8.230 nan 0.000 0.586 36 G N -0.516 108.262 108.800 -0.036 0.000 2.483 36 G HA2 0.391 4.353 3.960 0.003 0.000 0.248 36 G HA3 0.391 4.353 3.960 0.003 0.000 0.248 36 G C -0.805 174.063 174.900 -0.053 0.000 1.248 36 G CA -0.154 44.923 45.100 -0.038 0.000 0.838 36 G HN 0.361 nan 8.290 nan 0.000 0.566 37 V N 2.064 121.947 119.914 -0.052 0.000 2.498 37 V HA 0.395 4.517 4.120 0.003 0.000 0.279 37 V C 0.561 176.601 176.094 -0.091 0.000 1.048 37 V CA -0.837 61.417 62.300 -0.075 0.000 0.967 37 V CB 0.915 32.702 31.823 -0.061 0.000 0.988 37 V HN 0.724 nan 8.190 nan 0.000 0.473 38 K N 4.562 124.884 120.400 -0.131 0.000 2.368 38 K HA 0.394 4.716 4.320 0.003 0.000 0.282 38 K C 0.126 176.641 176.600 -0.143 0.000 1.035 38 K CA 0.095 56.303 56.287 -0.132 0.000 0.973 38 K CB 0.559 32.960 32.500 -0.165 0.000 0.957 38 K HN 0.998 nan 8.250 nan 0.000 0.474 39 T N 0.614 115.122 114.554 -0.076 0.000 2.940 39 T HA 0.765 5.116 4.350 0.003 0.000 0.288 39 T C 0.642 175.356 174.700 0.024 0.000 1.045 39 T CA -0.212 61.873 62.100 -0.025 0.000 1.018 39 T CB 1.670 70.547 68.868 0.015 0.000 1.151 39 T HN 0.814 nan 8.240 nan 0.000 0.529 40 G N 0.325 109.187 108.800 0.104 0.000 2.509 40 G HA2 -0.185 3.777 3.960 0.003 0.000 0.259 40 G HA3 -0.185 3.777 3.960 0.003 0.000 0.259 40 G C -0.221 174.756 174.900 0.128 0.000 1.169 40 G CA -0.322 44.845 45.100 0.111 0.000 0.953 40 G HN 1.425 nan 8.290 nan 0.000 0.563 41 V N 2.338 122.303 119.914 0.084 0.000 2.655 41 V HA 0.374 4.496 4.120 0.003 0.000 0.300 41 V C 1.117 177.257 176.094 0.076 0.000 1.044 41 V CA 1.325 63.675 62.300 0.083 0.000 1.095 41 V CB 1.291 33.146 31.823 0.054 0.000 0.952 41 V HN 1.070 nan 8.190 nan 0.000 0.485 42 D N 2.760 123.221 120.400 0.101 0.000 2.803 42 D HA -0.178 4.464 4.640 0.003 0.000 0.233 42 D C 0.832 177.175 176.300 0.071 0.000 1.182 42 D CA 1.175 55.234 54.000 0.099 0.000 0.726 42 D CB -0.405 40.433 40.800 0.063 0.000 0.987 42 D HN 0.817 nan 8.370 nan 0.000 0.412 43 S N -0.045 115.716 115.700 0.101 0.000 2.648 43 S HA 0.230 4.701 4.470 0.003 0.000 0.270 43 S C 0.049 174.597 174.600 -0.086 0.000 1.080 43 S CA -0.359 57.809 58.200 -0.055 0.000 1.159 43 S CB 0.421 63.539 63.200 -0.137 0.000 1.091 43 S HN 0.178 nan 8.310 nan 0.000 0.605 44 F N 1.308 121.380 119.950 0.202 0.000 2.507 44 F HA 0.737 5.265 4.527 0.001 0.000 0.327 44 F C 0.480 176.403 175.800 0.204 0.000 1.068 44 F CA -0.344 57.789 58.000 0.221 0.000 0.965 44 F CB 2.154 41.218 39.000 0.107 0.000 1.192 44 F HN -0.062 nan 8.300 nan 0.000 0.476 45 T N 0.874 115.588 114.554 0.266 0.000 2.864 45 T HA 0.406 4.758 4.350 0.003 0.000 0.299 45 T C -1.916 172.742 174.700 -0.069 0.000 1.166 45 T CA -0.582 61.498 62.100 -0.033 0.000 1.007 45 T CB 1.675 70.275 68.868 -0.446 0.000 1.219 45 T HN 0.699 nan 8.240 nan 0.000 0.506 46 E N 1.547 121.686 120.200 -0.102 0.000 2.246 46 E HA 0.615 4.967 4.350 0.003 0.000 0.266 46 E C -1.197 175.328 176.600 -0.125 0.000 0.880 46 E CA -0.827 55.520 56.400 -0.089 0.000 0.762 46 E CB 1.577 31.252 29.700 -0.041 0.000 1.180 46 E HN 0.570 nan 8.360 nan 0.000 0.416 47 V N 1.142 120.968 119.914 -0.147 0.000 2.769 47 V HA 0.735 4.857 4.120 0.003 0.000 0.312 47 V C -0.676 175.329 176.094 -0.148 0.000 1.061 47 V CA -0.729 61.482 62.300 -0.149 0.000 0.931 47 V CB 1.598 33.306 31.823 -0.193 0.000 1.010 47 V HN 0.802 nan 8.190 nan 0.000 0.433 48 E N 2.034 122.154 120.200 -0.133 0.000 2.359 48 E HA 0.798 5.150 4.350 0.003 0.000 0.266 48 E C -1.414 175.074 176.600 -0.187 0.000 0.920 48 E CA -0.862 55.411 56.400 -0.212 0.000 0.788 48 E CB 2.290 31.950 29.700 -0.067 0.000 1.279 48 E HN 0.954 nan 8.360 nan 0.000 0.438 49 C N 1.968 121.077 119.300 -0.318 0.000 2.931 49 C HA 0.568 5.030 4.460 0.003 0.000 0.370 49 C C -1.926 172.981 174.990 -0.139 0.000 1.071 49 C CA -0.669 58.275 59.018 -0.124 0.000 1.266 49 C CB 0.260 27.950 27.740 -0.084 0.000 1.691 49 C HN 0.737 nan 8.230 nan 0.000 0.511 50 F N 5.353 125.409 119.950 0.178 0.000 2.404 50 F HA 0.582 5.111 4.527 0.004 0.000 0.354 50 F C 0.327 176.227 175.800 0.167 0.000 1.122 50 F CA -0.465 57.658 58.000 0.206 0.000 1.080 50 F CB 1.221 40.325 39.000 0.174 0.000 1.131 50 F HN 0.373 nan 8.300 nan 0.000 0.471 51 L N 5.008 126.448 121.223 0.361 0.000 2.276 51 L HA 0.352 4.694 4.340 0.003 0.000 0.286 51 L C -0.235 176.777 176.870 0.237 0.000 1.024 51 L CA -0.716 54.294 54.840 0.282 0.000 0.826 51 L CB 0.529 42.792 42.059 0.340 0.000 1.211 51 L HN 0.559 nan 8.230 nan 0.000 0.422 52 N N 5.493 124.302 118.700 0.183 0.000 2.395 52 N HA 0.124 4.866 4.740 0.003 0.000 0.246 52 N C -2.270 173.322 175.510 0.138 0.000 1.246 52 N CA -0.750 52.384 53.050 0.140 0.000 0.879 52 N CB 0.398 38.947 38.487 0.103 0.000 1.098 52 N HN 0.341 nan 8.380 nan 0.000 0.444 53 P HA 0.132 nan 4.420 nan 0.000 0.276 53 P C -0.877 176.480 177.300 0.096 0.000 1.244 53 P CA -0.265 62.900 63.100 0.108 0.000 0.801 53 P CB 0.815 32.570 31.700 0.092 0.000 1.006 54 Q N 2.092 121.947 119.800 0.092 0.000 2.788 54 Q HA 0.285 4.626 4.340 0.003 0.000 0.261 54 Q C 0.474 176.520 176.000 0.075 0.000 1.029 54 Q CA -0.449 55.407 55.803 0.088 0.000 0.848 54 Q CB 1.181 29.982 28.738 0.104 0.000 1.185 54 Q HN 0.415 nan 8.270 nan 0.000 0.482 55 M N -1.250 118.399 119.600 0.082 0.000 2.514 55 M HA 0.188 4.670 4.480 0.003 0.000 0.258 55 M C 1.078 177.452 176.300 0.124 0.000 1.119 55 M CA 0.953 56.313 55.300 0.100 0.000 1.111 55 M CB 0.246 32.927 32.600 0.135 0.000 1.390 55 M HN 0.620 nan 8.290 nan 0.000 0.475 56 G N -0.189 108.673 108.800 0.103 0.000 3.709 56 G HA2 -0.180 3.782 3.960 0.003 0.000 0.196 56 G HA3 -0.180 3.782 3.960 0.003 0.000 0.196 56 G C -0.176 174.773 174.900 0.081 0.000 1.177 56 G CA -0.313 44.847 45.100 0.101 0.000 0.906 56 G HN 0.294 nan 8.290 nan 0.000 0.416 57 N N 0.942 119.688 118.700 0.077 0.000 2.537 57 N HA -0.115 4.626 4.740 0.003 0.000 0.286 57 N C -1.613 173.929 175.510 0.054 0.000 1.245 57 N CA 1.215 54.300 53.050 0.057 0.000 0.704 57 N CB -0.528 37.985 38.487 0.044 0.000 0.910 57 N HN 0.395 nan 8.380 nan 0.000 0.542 58 P HA -0.140 nan 4.420 nan 0.000 0.215 58 P C 0.384 177.715 177.300 0.051 0.000 1.157 58 P CA 1.780 64.915 63.100 0.058 0.000 0.868 58 P CB 0.284 32.023 31.700 0.065 0.000 0.788 59 D N -3.120 117.311 120.400 0.051 0.000 2.812 59 D HA 0.019 4.661 4.640 0.003 0.000 0.318 59 D C 0.898 177.186 176.300 -0.021 0.000 1.234 59 D CA -0.669 53.350 54.000 0.032 0.000 0.989 59 D CB -0.160 40.690 40.800 0.083 0.000 1.442 59 D HN -0.031 nan 8.370 nan 0.000 0.537 60 E N -0.322 119.801 120.200 -0.128 0.000 2.265 60 E HA -0.228 4.124 4.350 0.003 0.000 0.196 60 E C 0.768 177.220 176.600 -0.248 0.000 0.996 60 E CA 1.223 57.490 56.400 -0.221 0.000 0.832 60 E CB -0.553 28.955 29.700 -0.320 0.000 0.756 60 E HN 0.552 nan 8.360 nan 0.000 0.491 61 H N 0.519 119.591 119.070 0.004 0.000 2.551 61 H HA 0.195 4.753 4.556 0.003 0.000 0.266 61 H C 0.520 175.840 175.328 -0.014 0.000 0.964 61 H CA 0.497 56.543 56.048 -0.004 0.000 1.180 61 H CB 0.422 30.183 29.762 -0.002 0.000 1.408 61 H HN 0.318 nan 8.280 nan 0.000 0.563 62 Q N 1.046 120.892 119.800 0.078 0.000 2.233 62 Q HA 0.180 4.522 4.340 0.003 0.000 0.340 62 Q C -0.330 175.683 176.000 0.022 0.000 0.899 62 Q CA -0.199 55.628 55.803 0.039 0.000 1.139 62 Q CB 1.012 29.782 28.738 0.053 0.000 1.273 62 Q HN 0.165 nan 8.270 nan 0.000 0.431 63 K N -0.083 120.324 120.400 0.011 0.000 2.350 63 K HA 0.265 4.587 4.320 0.003 0.000 0.279 63 K C 0.937 177.545 176.600 0.013 0.000 1.027 63 K CA 0.748 57.044 56.287 0.014 0.000 0.969 63 K CB 0.694 33.197 32.500 0.005 0.000 0.954 63 K HN 0.474 nan 8.250 nan 0.000 0.474 64 G N 1.905 110.725 108.800 0.033 0.000 2.175 64 G HA2 -0.241 3.721 3.960 0.003 0.000 0.244 64 G HA3 -0.241 3.721 3.960 0.003 0.000 0.244 64 G C -0.129 174.803 174.900 0.054 0.000 0.982 64 G CA -0.290 44.833 45.100 0.039 0.000 0.641 64 G HN 0.438 nan 8.290 nan 0.000 0.527 65 L N 1.007 122.264 121.223 0.057 0.000 2.323 65 L HA 0.755 5.097 4.340 0.003 0.000 0.265 65 L C 0.953 177.898 176.870 0.124 0.000 1.012 65 L CA -0.518 54.375 54.840 0.088 0.000 0.820 65 L CB 2.092 44.175 42.059 0.040 0.000 1.334 65 L HN 0.339 nan 8.230 nan 0.000 0.427 66 S N 0.259 116.068 115.700 0.182 0.000 2.707 66 S HA 0.388 4.860 4.470 0.003 0.000 0.276 66 S C -0.316 174.365 174.600 0.134 0.000 1.179 66 S CA -0.732 57.582 58.200 0.191 0.000 0.992 66 S CB 1.368 64.765 63.200 0.329 0.000 1.030 66 S HN 0.595 nan 8.310 nan 0.000 0.554 67 K N 0.770 121.242 120.400 0.119 0.000 2.258 67 K HA 0.185 4.507 4.320 0.003 0.000 0.264 67 K C 0.178 176.815 176.600 0.062 0.000 1.007 67 K CA -0.190 56.147 56.287 0.083 0.000 0.941 67 K CB 0.299 32.843 32.500 0.073 0.000 0.966 67 K HN 0.852 nan 8.250 nan 0.000 0.480 68 S N 3.146 118.869 115.700 0.038 0.000 2.599 68 S HA -0.031 4.441 4.470 0.003 0.000 0.303 68 S C 0.278 174.867 174.600 -0.019 0.000 1.267 68 S CA -0.340 57.861 58.200 0.002 0.000 1.055 68 S CB -0.031 63.169 63.200 -0.000 0.000 0.790 68 S HN 0.448 nan 8.310 nan 0.000 0.500 69 L N 2.429 123.608 121.223 -0.074 0.000 2.326 69 L HA 0.580 4.921 4.340 0.003 0.000 0.278 69 L C 0.741 177.571 176.870 -0.067 0.000 1.092 69 L CA -0.681 54.110 54.840 -0.082 0.000 0.810 69 L CB 0.932 42.870 42.059 -0.200 0.000 1.153 69 L HN 0.931 nan 8.230 nan 0.000 0.439 70 A N 2.674 125.469 122.820 -0.042 0.000 2.293 70 A HA 0.851 5.173 4.320 0.003 0.000 0.302 70 A C -0.212 177.337 177.584 -0.059 0.000 1.119 70 A CA -0.177 51.831 52.037 -0.048 0.000 0.823 70 A CB 1.213 20.189 19.000 -0.041 0.000 1.097 70 A HN 0.817 nan 8.150 nan 0.000 0.491 71 A N 0.235 123.015 122.820 -0.067 0.000 2.485 71 A HA 0.743 5.065 4.320 0.003 0.000 0.292 71 A C 0.095 177.627 177.584 -0.087 0.000 1.147 71 A CA -0.001 51.991 52.037 -0.075 0.000 0.750 71 A CB 0.460 19.419 19.000 -0.068 0.000 1.331 71 A HN 1.192 nan 8.150 nan 0.000 0.419 72 E N -0.720 119.416 120.200 -0.106 0.000 3.170 72 E HA -0.152 4.200 4.350 0.003 0.000 0.284 72 E C -0.439 176.076 176.600 -0.142 0.000 0.967 72 E CA 0.711 57.041 56.400 -0.116 0.000 0.919 72 E CB -1.218 28.436 29.700 -0.078 0.000 1.469 72 E HN 0.462 nan 8.360 nan 0.000 0.444 73 K N 1.900 122.201 120.400 -0.165 0.000 2.412 73 K HA 0.118 4.440 4.320 0.003 0.000 0.281 73 K C 0.626 177.072 176.600 -0.257 0.000 1.027 73 K CA 0.371 56.554 56.287 -0.173 0.000 0.989 73 K CB 0.462 32.867 32.500 -0.158 0.000 0.935 73 K HN 0.221 nan 8.250 nan 0.000 0.475 74 Q N 1.890 121.579 119.800 -0.185 0.000 2.364 74 Q HA 0.026 4.368 4.340 0.003 0.000 0.267 74 Q C 0.916 176.808 176.000 -0.182 0.000 0.999 74 Q CA -0.001 55.698 55.803 -0.173 0.000 0.886 74 Q CB 0.259 28.964 28.738 -0.055 0.000 1.243 74 Q HN 0.433 nan 8.270 nan 0.000 0.415 75 F N 0.529 120.434 119.950 -0.075 0.000 2.192 75 F HA -0.247 4.282 4.527 0.003 0.000 0.301 75 F C 2.537 178.253 175.800 -0.140 0.000 1.079 75 F CA 1.681 59.616 58.000 -0.108 0.000 1.303 75 F CB -0.255 38.686 39.000 -0.100 0.000 1.024 75 F HN 0.632 nan 8.300 nan 0.000 0.494 76 T N -4.411 110.176 114.554 0.055 0.000 3.067 76 T HA -0.010 4.341 4.350 0.003 0.000 0.257 76 T C 0.730 175.401 174.700 -0.049 0.000 1.105 76 T CA 0.695 62.785 62.100 -0.016 0.000 1.104 76 T CB -0.029 68.837 68.868 -0.003 0.000 0.925 76 T HN 0.043 nan 8.240 nan 0.000 0.498 77 D N 1.473 121.838 120.400 -0.058 0.000 2.963 77 D HA 0.254 4.896 4.640 0.003 0.000 0.361 77 D C -1.399 174.843 176.300 -0.097 0.000 1.317 77 D CA -0.518 53.441 54.000 -0.070 0.000 0.832 77 D CB 0.079 40.847 40.800 -0.053 0.000 1.135 77 D HN 0.224 nan 8.370 nan 0.000 0.476 78 D N -0.312 120.013 120.400 -0.124 0.000 2.464 78 D HA 0.297 4.939 4.640 0.003 0.000 0.243 78 D C -0.989 175.207 176.300 -0.172 0.000 1.104 78 D CA -0.496 53.411 54.000 -0.155 0.000 0.883 78 D CB 0.705 41.389 40.800 -0.193 0.000 1.050 78 D HN -0.186 nan 8.370 nan 0.000 0.524 79 S N 5.335 120.957 115.700 -0.130 0.000 2.269 79 S HA 0.356 4.828 4.470 0.003 0.000 0.194 79 S C -2.385 172.166 174.600 -0.082 0.000 1.547 79 S CA -1.043 57.088 58.200 -0.115 0.000 1.186 79 S CB 0.963 64.119 63.200 -0.074 0.000 1.069 79 S HN 0.454 nan 8.310 nan 0.000 0.473 80 P HA 0.245 nan 4.420 nan 0.000 0.271 80 P C -0.614 176.699 177.300 0.022 0.000 1.216 80 P CA -0.319 62.766 63.100 -0.025 0.000 0.771 80 P CB 0.603 32.298 31.700 -0.009 0.000 0.864 81 D N 1.931 122.352 120.400 0.035 0.000 2.368 81 D HA -0.002 4.639 4.640 0.003 0.000 0.240 81 D C 1.263 177.610 176.300 0.079 0.000 1.169 81 D CA -0.114 53.916 54.000 0.050 0.000 0.906 81 D CB 1.137 41.963 40.800 0.044 0.000 1.187 81 D HN 0.397 nan 8.370 nan 0.000 0.435 82 K N 0.691 121.137 120.400 0.077 0.000 2.097 82 K HA -0.172 4.150 4.320 0.003 0.000 0.205 82 K C 1.134 177.790 176.600 0.093 0.000 1.050 82 K CA 1.162 57.502 56.287 0.089 0.000 0.938 82 K CB 0.147 32.689 32.500 0.071 0.000 0.718 82 K HN 0.207 nan 8.250 nan 0.000 0.442 83 E N 0.657 120.907 120.200 0.083 0.000 2.333 83 E HA -0.156 4.196 4.350 0.003 0.000 0.198 83 E C 1.472 178.143 176.600 0.118 0.000 1.007 83 E CA 0.999 57.453 56.400 0.090 0.000 0.845 83 E CB 0.061 29.805 29.700 0.073 0.000 0.766 83 E HN 0.380 nan 8.360 nan 0.000 0.507 84 Q N -0.487 119.387 119.800 0.124 0.000 2.425 84 Q HA 0.158 4.500 4.340 0.003 0.000 0.204 84 Q C -0.188 175.949 176.000 0.229 0.000 0.933 84 Q CA 0.171 56.072 55.803 0.164 0.000 0.939 84 Q CB 0.441 29.252 28.738 0.121 0.000 1.044 84 Q HN 0.232 nan 8.270 nan 0.000 0.513 85 L N 2.228 123.557 121.223 0.176 0.000 2.301 85 L HA 0.408 4.749 4.340 0.003 0.000 0.278 85 L C -2.402 174.524 176.870 0.094 0.000 1.022 85 L CA -2.224 52.706 54.840 0.150 0.000 0.854 85 L CB 1.097 43.246 42.059 0.150 0.000 1.226 85 L HN -0.218 nan 8.230 nan 0.000 0.429 86 P HA 0.019 nan 4.420 nan 0.000 0.266 86 P C -0.687 176.603 177.300 -0.017 0.000 1.195 86 P CA -0.093 62.986 63.100 -0.035 0.000 0.768 86 P CB 0.605 32.172 31.700 -0.222 0.000 0.838 87 C N 2.641 121.963 119.300 0.036 0.000 2.667 87 C HA 0.407 4.869 4.460 0.003 0.000 0.323 87 C C -0.109 174.949 174.990 0.112 0.000 1.214 87 C CA -0.509 58.577 59.018 0.113 0.000 1.721 87 C CB 0.504 28.341 27.740 0.162 0.000 2.275 87 C HN 0.501 nan 8.230 nan 0.000 0.491 88 Y N 1.334 121.711 120.300 0.129 0.000 2.712 88 Y HA 0.140 4.692 4.550 0.003 0.000 0.333 88 Y C 1.183 177.168 175.900 0.141 0.000 1.225 88 Y CA 1.057 59.240 58.100 0.139 0.000 1.499 88 Y CB 0.432 38.945 38.460 0.088 0.000 1.288 88 Y HN 0.606 nan 8.280 nan 0.000 0.575 89 S N 2.238 118.116 115.700 0.297 0.000 2.554 89 S HA 0.617 5.088 4.470 0.003 0.000 0.278 89 S C -0.872 173.868 174.600 0.234 0.000 1.242 89 S CA -0.736 57.606 58.200 0.238 0.000 1.051 89 S CB 1.471 64.803 63.200 0.219 0.000 0.986 89 S HN 0.474 nan 8.310 nan 0.000 0.502 90 V N 1.627 121.641 119.914 0.166 0.000 2.969 90 V HA 0.859 4.981 4.120 0.003 0.000 0.304 90 V C -1.560 174.583 176.094 0.081 0.000 1.192 90 V CA -0.458 61.916 62.300 0.124 0.000 0.962 90 V CB 1.895 33.786 31.823 0.113 0.000 1.045 90 V HN 1.036 nan 8.190 nan 0.000 0.428 91 A N 5.885 128.719 122.820 0.022 0.000 2.398 91 A HA 0.818 5.140 4.320 0.003 0.000 0.301 91 A C -0.735 176.758 177.584 -0.151 0.000 1.041 91 A CA -0.777 51.235 52.037 -0.041 0.000 0.711 91 A CB 1.594 20.558 19.000 -0.060 0.000 1.240 91 A HN 0.933 nan 8.150 nan 0.000 0.420 92 R N 2.768 123.129 120.500 -0.232 0.000 2.221 92 R HA 0.557 4.899 4.340 0.003 0.000 0.327 92 R C -1.254 174.836 176.300 -0.350 0.000 1.033 92 R CA -0.302 55.468 56.100 -0.550 0.000 0.887 92 R CB 0.321 30.263 30.300 -0.596 0.000 1.057 92 R HN 0.678 nan 8.270 nan 0.000 0.455 93 I N 7.813 128.165 120.570 -0.364 0.000 2.328 93 I HA 0.291 4.462 4.170 0.003 0.000 0.287 93 I C -1.902 174.086 176.117 -0.216 0.000 1.012 93 I CA -2.479 58.677 61.300 -0.240 0.000 1.195 93 I CB 1.779 39.645 38.000 -0.224 0.000 1.350 93 I HN 0.431 nan 8.210 nan 0.000 0.464 94 P HA 0.201 nan 4.420 nan 0.000 0.271 94 P C -0.927 176.304 177.300 -0.114 0.000 1.216 94 P CA 0.042 63.075 63.100 -0.112 0.000 0.771 94 P CB 0.940 32.596 31.700 -0.074 0.000 0.864 95 L N 4.878 126.051 121.223 -0.084 0.000 2.330 95 L HA 0.499 4.841 4.340 0.003 0.000 0.271 95 L C -1.944 174.953 176.870 0.044 0.000 1.013 95 L CA -2.773 51.988 54.840 -0.132 0.000 0.816 95 L CB 1.361 43.269 42.059 -0.251 0.000 1.287 95 L HN 0.211 nan 8.230 nan 0.000 0.435 96 P HA -0.060 nan 4.420 nan 0.000 0.265 96 P C -0.787 176.710 177.300 0.329 0.000 1.187 96 P CA -0.083 63.138 63.100 0.202 0.000 0.766 96 P CB 0.306 32.153 31.700 0.245 0.000 0.820 97 N N 2.171 120.978 118.700 0.178 0.000 2.454 97 N HA -0.014 4.728 4.740 0.003 0.000 0.260 97 N C 0.659 176.223 175.510 0.090 0.000 1.218 97 N CA 0.382 53.504 53.050 0.120 0.000 0.904 97 N CB -0.074 38.451 38.487 0.063 0.000 1.065 97 N HN 0.452 nan 8.380 nan 0.000 0.462 98 I N 1.806 122.376 120.570 0.001 0.000 4.312 98 I HA 0.212 4.383 4.170 0.003 0.000 0.324 98 I C -0.491 175.554 176.117 -0.120 0.000 1.298 98 I CA -0.025 61.193 61.300 -0.138 0.000 1.231 98 I CB 0.228 37.981 38.000 -0.411 0.000 1.152 98 I HN 0.390 nan 8.210 nan 0.000 0.421 99 N N 1.880 120.536 118.700 -0.074 0.000 2.407 99 N HA 0.145 4.887 4.740 0.003 0.000 0.277 99 N C 0.239 175.729 175.510 -0.034 0.000 0.995 99 N CA -0.162 52.851 53.050 -0.062 0.000 0.903 99 N CB 1.524 39.975 38.487 -0.060 0.000 1.218 99 N HN 0.289 nan 8.380 nan 0.000 0.487 100 E N -0.349 119.831 120.200 -0.032 0.000 2.299 100 E HA -0.047 4.305 4.350 0.003 0.000 0.193 100 E C -0.520 176.070 176.600 -0.017 0.000 0.998 100 E CA 0.557 56.945 56.400 -0.019 0.000 0.851 100 E CB 0.412 30.101 29.700 -0.018 0.000 0.795 100 E HN 0.291 nan 8.360 nan 0.000 0.492 101 D N 0.271 120.658 120.400 -0.023 0.000 2.736 101 D HA 0.184 4.826 4.640 0.003 0.000 0.243 101 D C -0.477 175.810 176.300 -0.022 0.000 1.304 101 D CA -0.579 53.410 54.000 -0.019 0.000 0.934 101 D CB 1.590 42.379 40.800 -0.019 0.000 1.382 101 D HN 0.040 nan 8.370 nan 0.000 0.571 102 L N 3.108 124.321 121.223 -0.017 0.000 2.728 102 L HA 0.180 4.522 4.340 0.003 0.000 0.235 102 L C 1.078 177.939 176.870 -0.015 0.000 1.197 102 L CA 0.172 55.002 54.840 -0.017 0.000 0.992 102 L CB 0.101 42.153 42.059 -0.012 0.000 1.263 102 L HN 0.475 nan 8.230 nan 0.000 0.484 103 T N -4.366 110.179 114.554 -0.015 0.000 3.275 103 T HA 0.264 4.615 4.350 0.003 0.000 0.265 103 T C 0.151 174.841 174.700 -0.016 0.000 0.978 103 T CA -0.457 61.635 62.100 -0.014 0.000 0.923 103 T CB -0.548 68.313 68.868 -0.011 0.000 1.126 103 T HN 0.051 nan 8.240 nan 0.000 0.538 104 C N 0.675 119.963 119.300 -0.020 0.000 2.397 104 C HA 0.782 5.244 4.460 0.003 0.000 0.343 104 C C 2.234 177.211 174.990 -0.022 0.000 1.188 104 C CA -0.434 58.570 59.018 -0.022 0.000 1.992 104 C CB 1.047 28.770 27.740 -0.029 0.000 2.358 104 C HN 0.705 nan 8.230 nan 0.000 0.518 105 G N 1.564 110.351 108.800 -0.021 0.000 2.422 105 G HA2 -0.057 3.905 3.960 0.003 0.000 0.218 105 G HA3 -0.057 3.905 3.960 0.003 0.000 0.218 105 G C 0.359 175.245 174.900 -0.023 0.000 1.146 105 G CA 0.590 45.678 45.100 -0.020 0.000 0.769 105 G HN 0.892 nan 8.290 nan 0.000 0.547 106 N N -0.797 117.885 118.700 -0.029 0.000 2.329 106 N HA 0.530 5.272 4.740 0.003 0.000 0.282 106 N C -0.879 174.604 175.510 -0.044 0.000 1.198 106 N CA -0.770 52.260 53.050 -0.034 0.000 0.790 106 N CB 2.350 40.816 38.487 -0.034 0.000 1.579 106 N HN 0.249 nan 8.380 nan 0.000 0.475 107 I N -2.792 117.747 120.570 -0.052 0.000 3.322 107 I HA 0.595 4.766 4.170 0.003 0.000 0.313 107 I C -1.167 174.895 176.117 -0.093 0.000 1.129 107 I CA -1.313 59.946 61.300 -0.068 0.000 0.963 107 I CB 1.808 39.771 38.000 -0.061 0.000 1.273 107 I HN 0.288 nan 8.210 nan 0.000 0.473 108 L N 2.057 123.203 121.223 -0.128 0.000 2.309 108 L HA 0.605 4.946 4.340 0.003 0.000 0.282 108 L C -0.537 176.207 176.870 -0.210 0.000 1.036 108 L CA -0.348 54.379 54.840 -0.188 0.000 0.806 108 L CB 1.628 43.532 42.059 -0.257 0.000 1.220 108 L HN 0.519 nan 8.230 nan 0.000 0.429 109 M N 1.523 121.004 119.600 -0.198 0.000 2.464 109 M HA 0.326 4.807 4.480 0.003 0.000 0.308 109 M C -1.302 174.905 176.300 -0.155 0.000 1.127 109 M CA -0.439 54.773 55.300 -0.147 0.000 0.913 109 M CB 2.364 34.939 32.600 -0.042 0.000 1.689 109 M HN 0.407 nan 8.290 nan 0.000 0.445 110 W N 2.043 123.325 121.300 -0.030 0.000 2.251 110 W HA 0.164 4.825 4.660 0.002 0.000 0.327 110 W C 0.417 176.921 176.519 -0.024 0.000 1.361 110 W CA 0.138 57.463 57.345 -0.032 0.000 1.234 110 W CB 0.290 29.735 29.460 -0.025 0.000 1.212 110 W HN 0.479 nan 8.180 nan 0.000 0.557 111 E N 2.951 123.314 120.200 0.271 0.000 2.191 111 E HA 0.540 4.892 4.350 0.003 0.000 0.263 111 E C -0.834 175.857 176.600 0.151 0.000 0.881 111 E CA -0.838 55.653 56.400 0.151 0.000 0.757 111 E CB 1.088 30.834 29.700 0.077 0.000 1.147 111 E HN 0.473 nan 8.360 nan 0.000 0.414 112 A N 3.988 126.879 122.820 0.118 0.000 2.404 112 A HA 0.284 4.606 4.320 0.003 0.000 0.273 112 A C 0.477 178.123 177.584 0.105 0.000 1.144 112 A CA -0.363 51.734 52.037 0.099 0.000 0.806 112 A CB 0.881 19.928 19.000 0.078 0.000 1.080 112 A HN 0.567 nan 8.150 nan 0.000 0.509 113 V N 2.152 122.136 119.914 0.118 0.000 2.806 113 V HA 0.124 4.246 4.120 0.003 0.000 0.239 113 V C 1.218 177.374 176.094 0.103 0.000 1.113 113 V CA 1.849 64.222 62.300 0.123 0.000 1.137 113 V CB 0.046 31.976 31.823 0.178 0.000 0.865 113 V HN 1.035 nan 8.190 nan 0.000 0.482 114 T N -2.073 112.534 114.554 0.090 0.000 2.896 114 T HA 0.722 5.074 4.350 0.003 0.000 0.297 114 T C -1.388 173.338 174.700 0.044 0.000 1.108 114 T CA -0.597 61.539 62.100 0.061 0.000 1.004 114 T CB 2.287 71.176 68.868 0.036 0.000 1.159 114 T HN 0.052 nan 8.240 nan 0.000 0.499 115 V N 1.137 121.066 119.914 0.025 0.000 2.733 115 V HA 0.635 4.757 4.120 0.003 0.000 0.306 115 V C -1.416 174.620 176.094 -0.096 0.000 1.084 115 V CA -0.809 61.483 62.300 -0.013 0.000 0.905 115 V CB 1.950 33.813 31.823 0.067 0.000 1.010 115 V HN 1.002 nan 8.190 nan 0.000 0.424 116 K N 3.602 123.925 120.400 -0.129 0.000 2.213 116 K HA 0.646 4.968 4.320 0.003 0.000 0.270 116 K C -0.720 175.711 176.600 -0.281 0.000 1.002 116 K CA -0.323 55.866 56.287 -0.163 0.000 0.868 116 K CB 1.861 34.320 32.500 -0.069 0.000 1.093 116 K HN 0.727 nan 8.250 nan 0.000 0.454 117 T N 1.906 116.221 114.554 -0.399 0.000 2.912 117 T HA 0.333 4.684 4.350 0.003 0.000 0.299 117 T C -1.821 172.637 174.700 -0.404 0.000 1.052 117 T CA -0.649 61.094 62.100 -0.596 0.000 0.996 117 T CB 1.469 69.653 68.868 -1.141 0.000 1.070 117 T HN 0.640 nan 8.240 nan 0.000 0.465 118 E N 2.593 122.608 120.200 -0.308 0.000 2.290 118 E HA 0.584 4.936 4.350 0.003 0.000 0.274 118 E C -1.419 175.110 176.600 -0.117 0.000 0.889 118 E CA -0.691 55.620 56.400 -0.149 0.000 0.760 118 E CB 1.775 31.449 29.700 -0.044 0.000 1.206 118 E HN 0.460 nan 8.360 nan 0.000 0.419 119 V N 5.244 125.109 119.914 -0.082 0.000 2.488 119 V HA 0.245 4.367 4.120 0.003 0.000 0.277 119 V C 0.020 176.124 176.094 0.016 0.000 1.046 119 V CA -0.469 61.819 62.300 -0.019 0.000 0.986 119 V CB 0.647 32.462 31.823 -0.013 0.000 0.989 119 V HN 0.602 nan 8.190 nan 0.000 0.475 120 I N 4.340 124.947 120.570 0.062 0.000 2.315 120 I HA 0.546 4.718 4.170 0.003 0.000 0.291 120 I C 1.097 177.238 176.117 0.040 0.000 1.006 120 I CA 0.024 61.366 61.300 0.071 0.000 1.265 120 I CB 0.299 38.389 38.000 0.150 0.000 1.387 120 I HN 0.911 nan 8.210 nan 0.000 0.475 121 G N 4.521 113.329 108.800 0.014 0.000 2.131 121 G HA2 -0.201 3.761 3.960 0.003 0.000 0.201 121 G HA3 -0.201 3.761 3.960 0.003 0.000 0.201 121 G C 0.712 175.614 174.900 0.003 0.000 1.000 121 G CA 0.171 45.273 45.100 0.003 0.000 0.680 121 G HN 0.681 nan 8.290 nan 0.000 0.514 122 V N -1.416 118.498 119.914 -0.000 0.000 2.469 122 V HA -0.114 4.008 4.120 0.003 0.000 0.251 122 V C 2.727 178.817 176.094 -0.007 0.000 1.064 122 V CA 3.117 65.414 62.300 -0.005 0.000 1.066 122 V CB -1.253 30.554 31.823 -0.027 0.000 0.667 122 V HN 1.150 nan 8.190 nan 0.000 0.461 123 T N -2.049 112.500 114.554 -0.009 0.000 3.085 123 T HA 0.241 4.593 4.350 0.003 0.000 0.263 123 T C 1.895 176.590 174.700 -0.008 0.000 1.127 123 T CA 1.010 63.105 62.100 -0.008 0.000 1.103 123 T CB -0.285 68.578 68.868 -0.009 0.000 0.921 123 T HN 0.855 nan 8.240 nan 0.000 0.510 124 A N 1.818 124.632 122.820 -0.009 0.000 2.024 124 A HA 0.145 4.467 4.320 0.003 0.000 0.220 124 A C 2.242 179.812 177.584 -0.023 0.000 1.164 124 A CA 1.173 53.200 52.037 -0.017 0.000 0.643 124 A CB -0.798 18.191 19.000 -0.019 0.000 0.806 124 A HN 0.593 nan 8.150 nan 0.000 0.451 125 M N -0.666 118.930 119.600 -0.007 0.000 2.618 125 M HA 0.166 4.648 4.480 0.003 0.000 0.240 125 M C 0.765 177.063 176.300 -0.003 0.000 1.123 125 M CA 0.417 55.720 55.300 0.006 0.000 1.060 125 M CB -0.068 32.550 32.600 0.030 0.000 1.535 125 M HN 0.296 nan 8.290 nan 0.000 0.507 126 L N -0.045 121.169 121.223 -0.014 0.000 2.591 126 L HA 0.055 4.397 4.340 0.003 0.000 0.228 126 L C 0.860 177.703 176.870 -0.044 0.000 1.133 126 L CA -0.195 54.637 54.840 -0.013 0.000 0.880 126 L CB -0.446 41.614 42.059 0.001 0.000 1.033 126 L HN 0.219 nan 8.230 nan 0.000 0.450 127 N N 1.287 119.925 118.700 -0.104 0.000 2.439 127 N HA 0.110 4.852 4.740 0.003 0.000 0.243 127 N C 0.154 175.481 175.510 -0.306 0.000 1.088 127 N CA 0.158 53.020 53.050 -0.314 0.000 0.940 127 N CB 0.728 39.019 38.487 -0.326 0.000 1.180 127 N HN 0.199 nan 8.380 nan 0.000 0.505 128 L N 3.318 124.373 121.223 -0.280 0.000 2.818 128 L HA 0.200 4.542 4.340 0.003 0.000 0.243 128 L C 0.536 177.366 176.870 -0.067 0.000 1.185 128 L CA -0.088 54.687 54.840 -0.107 0.000 0.988 128 L CB -0.286 41.762 42.059 -0.019 0.000 1.292 128 L HN 0.605 nan 8.230 nan 0.000 0.519 129 H N -4.300 114.800 119.070 0.050 0.000 2.855 129 H HA 0.261 4.819 4.556 0.003 0.000 0.259 129 H C 0.769 176.127 175.328 0.050 0.000 0.972 129 H CA -0.319 55.750 56.048 0.035 0.000 1.213 129 H CB -0.028 29.745 29.762 0.019 0.000 1.451 129 H HN -0.044 nan 8.280 nan 0.000 0.484 130 S N 1.318 117.073 115.700 0.092 0.000 2.405 130 S HA 0.408 4.880 4.470 0.003 0.000 0.291 130 S C 1.084 175.783 174.600 0.166 0.000 1.137 130 S CA 0.146 58.433 58.200 0.145 0.000 1.061 130 S CB 0.258 63.510 63.200 0.086 0.000 1.001 130 S HN 0.920 nan 8.310 nan 0.000 0.507 131 G N 3.441 112.333 108.800 0.153 0.000 2.233 131 G HA2 -0.297 3.665 3.960 0.003 0.000 0.270 131 G HA3 -0.297 3.665 3.960 0.003 0.000 0.270 131 G C 0.325 175.339 174.900 0.189 0.000 1.011 131 G CA 0.610 45.817 45.100 0.179 0.000 0.762 131 G HN 0.847 nan 8.290 nan 0.000 0.511 132 T N -3.000 111.624 114.554 0.117 0.000 2.847 132 T HA 0.604 4.956 4.350 0.003 0.000 0.279 132 T C 0.104 174.759 174.700 -0.075 0.000 0.984 132 T CA -0.016 62.078 62.100 -0.011 0.000 0.988 132 T CB 2.009 70.888 68.868 0.018 0.000 1.040 132 T HN 0.471 nan 8.240 nan 0.000 0.528 133 Q N 0.920 120.636 119.800 -0.141 0.000 2.307 133 Q HA 0.300 4.642 4.340 0.003 0.000 0.262 133 Q C -0.202 175.746 176.000 -0.086 0.000 0.961 133 Q CA -0.976 54.761 55.803 -0.110 0.000 0.882 133 Q CB 0.839 29.495 28.738 -0.137 0.000 1.264 133 Q HN 0.755 nan 8.270 nan 0.000 0.446 134 K N 1.801 122.157 120.400 -0.074 0.000 2.414 134 K HA 0.034 4.356 4.320 0.003 0.000 0.272 134 K C 0.578 177.134 176.600 -0.073 0.000 0.993 134 K CA 0.518 56.750 56.287 -0.092 0.000 0.964 134 K CB 0.640 33.070 32.500 -0.117 0.000 0.925 134 K HN 0.700 nan 8.250 nan 0.000 0.487 135 T N -1.520 112.995 114.554 -0.065 0.000 2.942 135 T HA -0.085 4.267 4.350 0.003 0.000 0.265 135 T C 0.714 175.495 174.700 0.135 0.000 1.062 135 T CA 0.794 62.925 62.100 0.051 0.000 1.139 135 T CB -0.667 68.293 68.868 0.154 0.000 0.883 135 T HN 0.911 nan 8.240 nan 0.000 0.468 136 H N -1.508 117.553 119.070 -0.014 0.000 2.883 136 H HA 0.448 5.005 4.556 0.003 0.000 0.277 136 H C -1.448 173.875 175.328 -0.009 0.000 1.451 136 H CA -0.932 55.109 56.048 -0.012 0.000 1.157 136 H CB 0.262 30.019 29.762 -0.009 0.000 1.851 136 H HN -0.058 nan 8.280 nan 0.000 0.566 137 E N 1.406 121.652 120.200 0.076 0.000 2.415 137 E HA -0.004 4.348 4.350 0.003 0.000 0.260 137 E C -0.009 176.564 176.600 -0.045 0.000 1.016 137 E CA 0.302 56.707 56.400 0.008 0.000 0.924 137 E CB 0.113 29.847 29.700 0.057 0.000 0.961 137 E HN 0.551 nan 8.360 nan 0.000 0.459 138 N N 1.062 119.700 118.700 -0.104 0.000 2.909 138 N HA -0.152 4.590 4.740 0.003 0.000 0.242 138 N C 0.280 175.673 175.510 -0.196 0.000 0.975 138 N CA 1.305 54.299 53.050 -0.093 0.000 0.921 138 N CB -1.355 37.127 38.487 -0.009 0.000 1.112 138 N HN 0.568 nan 8.380 nan 0.000 0.581 139 G N -0.767 107.733 108.800 -0.500 0.000 2.477 139 G HA2 0.731 4.692 3.960 0.003 0.000 0.304 139 G HA3 0.731 4.692 3.960 0.003 0.000 0.304 139 G C 0.309 175.028 174.900 -0.301 0.000 1.175 139 G CA 0.193 44.870 45.100 -0.706 0.000 0.907 139 G HN 0.381 nan 8.290 nan 0.000 0.509 140 A N -0.529 122.201 122.820 -0.150 0.000 2.327 140 A HA 0.659 4.981 4.320 0.003 0.000 0.255 140 A C 1.103 178.653 177.584 -0.056 0.000 1.099 140 A CA 0.370 52.374 52.037 -0.054 0.000 0.801 140 A CB -0.156 18.846 19.000 0.004 0.000 1.062 140 A HN 1.406 nan 8.150 nan 0.000 0.496 141 G N -0.442 108.344 108.800 -0.023 0.000 2.527 141 G HA2 0.409 4.370 3.960 0.003 0.000 0.248 141 G HA3 0.409 4.370 3.960 0.003 0.000 0.248 141 G C 0.070 174.954 174.900 -0.027 0.000 1.231 141 G CA -0.465 44.617 45.100 -0.030 0.000 0.838 141 G HN 0.839 nan 8.290 nan 0.000 0.570 142 K N 2.213 122.582 120.400 -0.052 0.000 2.383 142 K HA 0.204 4.526 4.320 0.003 0.000 0.286 142 K C -1.998 174.582 176.600 -0.035 0.000 1.051 142 K CA -1.064 55.195 56.287 -0.047 0.000 0.974 142 K CB 0.488 32.940 32.500 -0.081 0.000 0.968 142 K HN 0.167 nan 8.250 nan 0.000 0.475 143 P HA 0.032 nan 4.420 nan 0.000 0.272 143 P C -0.324 176.998 177.300 0.037 0.000 1.230 143 P CA -0.188 62.928 63.100 0.027 0.000 0.788 143 P CB 0.463 32.178 31.700 0.025 0.000 0.949 144 I N 1.799 122.423 120.570 0.090 0.000 2.618 144 I HA 0.046 4.218 4.170 0.003 0.000 0.284 144 I C 1.068 177.232 176.117 0.079 0.000 1.146 144 I CA 0.955 62.323 61.300 0.113 0.000 1.425 144 I CB -0.206 37.896 38.000 0.170 0.000 1.383 144 I HN 0.460 nan 8.210 nan 0.000 0.562 145 Q N 5.117 124.957 119.800 0.068 0.000 2.738 145 Q HA 0.729 5.071 4.340 0.003 0.000 0.301 145 Q C -0.481 175.556 176.000 0.062 0.000 0.901 145 Q CA -0.687 55.152 55.803 0.060 0.000 0.756 145 Q CB 2.131 30.888 28.738 0.031 0.000 1.463 145 Q HN 0.809 nan 8.270 nan 0.000 0.432 146 G N 0.381 109.219 108.800 0.064 0.000 2.396 146 G HA2 -0.082 3.880 3.960 0.003 0.000 0.254 146 G HA3 -0.082 3.880 3.960 0.003 0.000 0.254 146 G C -0.923 174.048 174.900 0.118 0.000 1.248 146 G CA -0.458 44.684 45.100 0.071 0.000 1.033 146 G HN 0.792 nan 8.290 nan 0.000 0.502 147 S N 0.918 116.723 115.700 0.174 0.000 2.558 147 S HA 0.412 4.884 4.470 0.003 0.000 0.293 147 S C 0.513 175.245 174.600 0.221 0.000 1.292 147 S CA 1.017 59.321 58.200 0.174 0.000 1.063 147 S CB 0.160 63.573 63.200 0.356 0.000 0.831 147 S HN 1.231 nan 8.310 nan 0.000 0.499 148 N N 0.423 119.141 118.700 0.030 0.000 2.357 148 N HA 0.695 5.437 4.740 0.003 0.000 0.284 148 N C -1.598 173.953 175.510 0.068 0.000 1.236 148 N CA -0.930 52.154 53.050 0.057 0.000 0.774 148 N CB 0.871 39.437 38.487 0.131 0.000 1.534 148 N HN 0.413 nan 8.380 nan 0.000 0.478 149 F N 0.730 120.551 119.950 -0.215 0.000 2.653 149 F HA 0.416 4.944 4.527 0.003 0.000 0.327 149 F C -1.542 174.099 175.800 -0.266 0.000 1.195 149 F CA -0.396 57.543 58.000 -0.102 0.000 0.993 149 F CB 1.228 40.206 39.000 -0.037 0.000 1.259 149 F HN 0.551 nan 8.300 nan 0.000 0.478 150 H N 7.062 125.927 119.070 -0.342 0.000 2.539 150 H HA 0.456 5.014 4.556 0.003 0.000 0.332 150 H C -1.566 173.583 175.328 -0.299 0.000 1.031 150 H CA -0.472 55.436 56.048 -0.233 0.000 1.206 150 H CB 2.174 31.907 29.762 -0.048 0.000 1.446 150 H HN 0.670 nan 8.280 nan 0.000 0.496 151 F N 5.214 124.998 119.950 -0.277 0.000 2.608 151 F HA 0.478 5.007 4.527 0.003 0.000 0.309 151 F C -1.994 173.938 175.800 0.221 0.000 1.103 151 F CA -1.019 56.880 58.000 -0.168 0.000 0.954 151 F CB 1.574 40.294 39.000 -0.467 0.000 1.267 151 F HN 0.401 nan 8.300 nan 0.000 0.444 152 F N 3.150 122.647 119.950 -0.755 0.000 2.645 152 F HA 0.973 5.501 4.527 0.002 0.000 0.310 152 F C -1.688 173.794 175.800 -0.531 0.000 1.102 152 F CA -0.967 56.778 58.000 -0.425 0.000 0.952 152 F CB 1.375 40.375 39.000 -0.000 0.000 1.326 152 F HN 0.748 nan 8.300 nan 0.000 0.456 153 A N 1.667 124.459 122.820 -0.047 0.000 2.520 153 A HA 0.793 5.115 4.320 0.003 0.000 0.298 153 A C -2.168 175.528 177.584 0.185 0.000 1.051 153 A CA -0.836 51.195 52.037 -0.010 0.000 0.690 153 A CB 1.794 20.807 19.000 0.023 0.000 1.281 153 A HN 1.059 nan 8.150 nan 0.000 0.402 154 V N 1.165 121.190 119.914 0.185 0.000 2.483 154 V HA 0.844 4.965 4.120 0.003 0.000 0.297 154 V C 0.486 176.640 176.094 0.101 0.000 1.027 154 V CA 0.273 62.654 62.300 0.135 0.000 0.855 154 V CB 1.549 33.492 31.823 0.200 0.000 0.995 154 V HN 1.546 nan 8.190 nan 0.000 0.424 155 G N 2.153 111.006 108.800 0.088 0.000 2.684 155 G HA2 0.554 4.516 3.960 0.003 0.000 0.290 155 G HA3 0.554 4.516 3.960 0.003 0.000 0.290 155 G C 0.358 175.336 174.900 0.128 0.000 1.425 155 G CA 0.046 45.199 45.100 0.089 0.000 0.822 155 G HN 0.878 nan 8.290 nan 0.000 0.482 156 G N -1.153 107.713 108.800 0.111 0.000 3.141 156 G HA2 0.453 4.415 3.960 0.003 0.000 0.218 156 G HA3 0.453 4.415 3.960 0.003 0.000 0.218 156 G C 0.262 175.271 174.900 0.181 0.000 1.170 156 G CA 0.127 45.312 45.100 0.142 0.000 0.769 156 G HN 0.594 nan 8.290 nan 0.000 0.546 157 E N -0.388 119.874 120.200 0.103 0.000 2.456 157 E HA 0.341 4.693 4.350 0.003 0.000 0.276 157 E C -2.983 173.282 176.600 -0.558 0.000 0.981 157 E CA -2.436 53.892 56.400 -0.121 0.000 0.814 157 E CB 1.581 31.206 29.700 -0.125 0.000 1.382 157 E HN -0.162 nan 8.360 nan 0.000 0.459 158 P HA -0.018 nan 4.420 nan 0.000 0.267 158 P C -0.686 176.343 177.300 -0.453 0.000 1.200 158 P CA -0.359 62.169 63.100 -0.954 0.000 0.772 158 P CB 0.343 31.582 31.700 -0.770 0.000 0.855 159 L N 2.663 123.681 121.223 -0.342 0.000 2.455 159 L HA 0.068 4.410 4.340 0.003 0.000 0.272 159 L C 0.165 176.846 176.870 -0.315 0.000 1.174 159 L CA 0.610 55.308 54.840 -0.237 0.000 0.869 159 L CB -0.330 41.633 42.059 -0.161 0.000 1.130 159 L HN 0.323 nan 8.230 nan 0.000 0.474 160 E N 5.535 125.595 120.200 -0.233 0.000 2.200 160 E HA 0.428 4.780 4.350 0.003 0.000 0.283 160 E C -1.051 175.399 176.600 -0.251 0.000 1.015 160 E CA -0.276 55.984 56.400 -0.233 0.000 0.819 160 E CB 1.045 30.662 29.700 -0.138 0.000 1.081 160 E HN 0.541 nan 8.360 nan 0.000 0.397 161 L N 2.686 123.739 121.223 -0.284 0.000 2.334 161 L HA 0.414 4.756 4.340 0.003 0.000 0.273 161 L C -0.315 176.586 176.870 0.052 0.000 1.013 161 L CA -1.018 53.695 54.840 -0.212 0.000 0.816 161 L CB 1.590 43.385 42.059 -0.440 0.000 1.278 161 L HN 0.422 nan 8.230 nan 0.000 0.431 162 Q N 1.088 120.976 119.800 0.147 0.000 2.316 162 Q HA 0.577 4.918 4.340 0.003 0.000 0.264 162 Q C -0.418 175.741 176.000 0.265 0.000 0.987 162 Q CA -0.376 55.554 55.803 0.213 0.000 0.852 162 Q CB 2.134 30.915 28.738 0.072 0.000 1.287 162 Q HN 0.690 nan 8.270 nan 0.000 0.448 163 G N 2.093 110.983 108.800 0.150 0.000 2.339 163 G HA2 0.561 4.523 3.960 0.003 0.000 0.287 163 G HA3 0.561 4.523 3.960 0.003 0.000 0.287 163 G C -1.152 173.607 174.900 -0.234 0.000 1.163 163 G CA -0.316 44.522 45.100 -0.436 0.000 0.872 163 G HN 0.501 nan 8.290 nan 0.000 0.464 164 V N 3.327 123.060 119.914 -0.301 0.000 2.760 164 V HA 0.511 4.632 4.120 0.003 0.000 0.309 164 V C -0.260 175.708 176.094 -0.211 0.000 1.077 164 V CA -0.633 61.559 62.300 -0.180 0.000 0.910 164 V CB 1.864 33.617 31.823 -0.118 0.000 1.008 164 V HN 0.657 nan 8.190 nan 0.000 0.424 165 L N 2.640 123.791 121.223 -0.120 0.000 2.362 165 L HA 0.663 5.004 4.340 0.003 0.000 0.271 165 L C 1.180 178.054 176.870 0.007 0.000 1.002 165 L CA -0.569 54.236 54.840 -0.057 0.000 0.818 165 L CB 2.063 44.123 42.059 0.001 0.000 1.298 165 L HN 0.739 nan 8.230 nan 0.000 0.420 166 A N 2.060 124.896 122.820 0.026 0.000 1.929 166 A HA -0.052 4.270 4.320 0.003 0.000 0.216 166 A C 0.757 178.417 177.584 0.127 0.000 1.176 166 A CA 1.284 53.357 52.037 0.060 0.000 0.628 166 A CB -0.268 18.764 19.000 0.054 0.000 0.816 166 A HN 0.719 nan 8.150 nan 0.000 0.444 167 N N -1.133 117.645 118.700 0.130 0.000 2.504 167 N HA 0.299 5.041 4.740 0.003 0.000 0.280 167 N C -0.040 175.525 175.510 0.093 0.000 1.052 167 N CA -0.760 52.383 53.050 0.156 0.000 0.887 167 N CB 0.881 39.485 38.487 0.196 0.000 1.323 167 N HN 0.278 nan 8.380 nan 0.000 0.509 168 Y N 2.660 122.983 120.300 0.037 0.000 2.509 168 Y HA 0.246 4.797 4.550 0.003 0.000 0.293 168 Y C 0.957 176.869 175.900 0.019 0.000 1.133 168 Y CA 0.690 58.802 58.100 0.021 0.000 1.283 168 Y CB 0.132 38.599 38.460 0.012 0.000 1.001 168 Y HN 0.370 nan 8.280 nan 0.000 0.555 169 R N 0.624 120.779 120.500 -0.575 0.000 2.334 169 R HA 0.152 4.494 4.340 0.003 0.000 0.220 169 R C 0.005 176.155 176.300 -0.250 0.000 0.917 169 R CA 0.187 56.003 56.100 -0.474 0.000 1.073 169 R CB -0.139 29.852 30.300 -0.516 0.000 1.056 169 R HN 0.136 nan 8.270 nan 0.000 0.506 170 T N 1.801 116.211 114.554 -0.240 0.000 2.853 170 T HA 0.049 4.401 4.350 0.003 0.000 0.298 170 T C 0.104 174.536 174.700 -0.448 0.000 0.978 170 T CA 0.243 62.103 62.100 -0.400 0.000 1.152 170 T CB 0.616 69.098 68.868 -0.643 0.000 0.914 170 T HN 0.046 nan 8.240 nan 0.000 0.539 171 K N 3.743 123.926 120.400 -0.361 0.000 2.231 171 K HA 0.212 4.534 4.320 0.003 0.000 0.275 171 K C -0.707 175.748 176.600 -0.243 0.000 1.105 171 K CA -0.313 55.843 56.287 -0.219 0.000 0.931 171 K CB 0.183 32.607 32.500 -0.126 0.000 1.296 171 K HN 0.516 nan 8.250 nan 0.000 0.446 172 Y N 3.485 123.769 120.300 -0.027 0.000 2.346 172 Y HA 0.106 4.658 4.550 0.003 0.000 0.330 172 Y C -1.368 174.526 175.900 -0.009 0.000 1.178 172 Y CA -1.988 56.101 58.100 -0.018 0.000 1.331 172 Y CB 0.039 38.485 38.460 -0.025 0.000 1.253 172 Y HN 0.513 nan 8.280 nan 0.000 0.529 173 P HA 0.272 nan 4.420 nan 0.000 0.274 173 P C -0.887 176.458 177.300 0.076 0.000 1.256 173 P CA -0.543 62.610 63.100 0.087 0.000 0.795 173 P CB 0.786 32.534 31.700 0.079 0.000 1.038 174 A N 0.434 123.283 122.820 0.048 0.000 2.406 174 A HA 0.131 4.453 4.320 0.003 0.000 0.243 174 A C 0.634 178.234 177.584 0.027 0.000 1.082 174 A CA 0.071 52.128 52.037 0.032 0.000 0.786 174 A CB -0.585 18.429 19.000 0.024 0.000 1.029 174 A HN 0.696 nan 8.150 nan 0.000 0.495 175 Q N -1.793 118.013 119.800 0.010 0.000 2.466 175 Q HA -0.153 4.189 4.340 0.003 0.000 0.248 175 Q C -0.001 175.991 176.000 -0.014 0.000 0.791 175 Q CA 1.174 56.977 55.803 0.001 0.000 1.225 175 Q CB -2.583 26.165 28.738 0.016 0.000 1.418 175 Q HN 1.219 nan 8.270 nan 0.000 0.662 176 T N -3.070 111.470 114.554 -0.024 0.000 2.876 176 T HA 0.669 5.021 4.350 0.003 0.000 0.289 176 T C -0.101 174.518 174.700 -0.134 0.000 1.014 176 T CA -0.749 61.312 62.100 -0.064 0.000 0.986 176 T CB 2.421 71.286 68.868 -0.005 0.000 1.021 176 T HN 0.015 nan 8.240 nan 0.000 0.458 177 V N 3.968 123.698 119.914 -0.306 0.000 2.334 177 V HA 0.590 4.712 4.120 0.003 0.000 0.267 177 V C 0.802 176.876 176.094 -0.033 0.000 1.040 177 V CA -0.446 61.633 62.300 -0.368 0.000 0.866 177 V CB 0.202 31.433 31.823 -0.987 0.000 1.019 177 V HN 1.239 nan 8.190 nan 0.000 0.468 178 T N 3.308 117.906 114.554 0.073 0.000 2.916 178 T HA 0.659 5.011 4.350 0.003 0.000 0.292 178 T C -3.047 171.690 174.700 0.061 0.000 1.064 178 T CA -2.619 59.493 62.100 0.021 0.000 1.011 178 T CB 1.980 70.583 68.868 -0.441 0.000 1.152 178 T HN 0.314 nan 8.240 nan 0.000 0.510 179 P HA 0.113 nan 4.420 nan 0.000 0.260 179 P C -0.301 176.917 177.300 -0.136 0.000 1.185 179 P CA -0.006 62.825 63.100 -0.448 0.000 0.763 179 P CB 0.239 31.186 31.700 -1.256 0.000 0.776 180 K N 3.442 123.911 120.400 0.115 0.000 2.298 180 K HA 0.084 4.405 4.320 0.003 0.000 0.280 180 K C 0.436 177.159 176.600 0.205 0.000 1.032 180 K CA -0.101 56.273 56.287 0.144 0.000 0.958 180 K CB -0.012 32.577 32.500 0.149 0.000 0.978 180 K HN 0.493 nan 8.250 nan 0.000 0.472 181 N N 0.040 118.829 118.700 0.148 0.000 2.714 181 N HA -0.230 4.512 4.740 0.003 0.000 0.253 181 N C -0.667 174.976 175.510 0.222 0.000 1.024 181 N CA 0.292 53.432 53.050 0.151 0.000 0.726 181 N CB -0.776 37.779 38.487 0.114 0.000 0.908 181 N HN 0.715 nan 8.380 nan 0.000 0.542 182 A N 0.634 123.578 122.820 0.207 0.000 2.546 182 A HA 0.372 4.694 4.320 0.003 0.000 0.243 182 A C 1.123 178.848 177.584 0.236 0.000 1.063 182 A CA 1.003 53.182 52.037 0.237 0.000 0.757 182 A CB 0.225 19.325 19.000 0.166 0.000 0.991 182 A HN 0.452 nan 8.150 nan 0.000 0.503 183 T N -1.218 113.403 114.554 0.113 0.000 2.762 183 T HA 0.431 4.782 4.350 0.003 0.000 0.272 183 T C 1.019 175.312 174.700 -0.678 0.000 0.982 183 T CA 0.036 62.044 62.100 -0.154 0.000 1.013 183 T CB 0.541 69.338 68.868 -0.119 0.000 1.309 183 T HN 0.407 nan 8.240 nan 0.000 0.572 184 V N 1.110 120.541 119.914 -0.805 0.000 2.453 184 V HA -0.122 4.000 4.120 0.003 0.000 0.252 184 V C 1.822 177.647 176.094 -0.449 0.000 1.068 184 V CA 2.158 63.940 62.300 -0.865 0.000 1.070 184 V CB -0.703 30.861 31.823 -0.432 0.000 0.664 184 V HN 0.824 nan 8.190 nan 0.000 0.461 185 D N -0.950 119.286 120.400 -0.274 0.000 2.339 185 D HA 0.037 4.679 4.640 0.003 0.000 0.217 185 D C 2.101 178.353 176.300 -0.079 0.000 1.050 185 D CA 0.443 54.356 54.000 -0.146 0.000 0.856 185 D CB 0.382 41.111 40.800 -0.119 0.000 0.922 185 D HN 0.357 nan 8.370 nan 0.000 0.518 186 S N 0.490 116.160 115.700 -0.049 0.000 2.555 186 S HA -0.060 4.411 4.470 0.003 0.000 0.230 186 S C 1.688 176.302 174.600 0.024 0.000 0.978 186 S CA 0.463 58.707 58.200 0.073 0.000 0.934 186 S CB 0.118 63.416 63.200 0.164 0.000 0.766 186 S HN 0.366 nan 8.310 nan 0.000 0.533 187 Q N 0.492 120.294 119.800 0.003 0.000 2.424 187 Q HA 0.039 4.381 4.340 0.003 0.000 0.204 187 Q C 1.575 177.566 176.000 -0.015 0.000 0.933 187 Q CA 0.340 56.150 55.803 0.011 0.000 0.929 187 Q CB 0.199 28.961 28.738 0.040 0.000 1.037 187 Q HN 0.734 nan 8.270 nan 0.000 0.511 188 Q N -0.908 118.876 119.800 -0.027 0.000 3.083 188 Q HA 0.359 4.701 4.340 0.003 0.000 0.205 188 Q C -0.383 175.602 176.000 -0.025 0.000 1.165 188 Q CA -0.756 55.030 55.803 -0.028 0.000 0.365 188 Q CB 0.313 29.031 28.738 -0.034 0.000 5.649 188 Q HN -0.038 nan 8.270 nan 0.000 0.298 189 M N 2.151 121.733 119.600 -0.030 0.000 2.077 189 M HA 0.304 4.786 4.480 0.003 0.000 0.348 189 M C -1.394 174.877 176.300 -0.048 0.000 1.252 189 M CA 0.007 55.289 55.300 -0.029 0.000 1.096 189 M CB 0.136 32.719 32.600 -0.028 0.000 1.568 189 M HN 0.603 nan 8.290 nan 0.000 0.456 190 N N 1.636 120.307 118.700 -0.048 0.000 2.626 190 N HA 0.195 4.937 4.740 0.003 0.000 0.249 190 N C 0.492 175.896 175.510 -0.178 0.000 1.021 190 N CA -0.118 52.845 53.050 -0.144 0.000 0.886 190 N CB 0.898 39.254 38.487 -0.217 0.000 1.149 190 N HN 0.745 nan 8.380 nan 0.000 0.517 191 T N -0.395 114.081 114.554 -0.129 0.000 3.098 191 T HA -0.072 4.280 4.350 0.003 0.000 0.266 191 T C 0.837 175.479 174.700 -0.097 0.000 1.145 191 T CA 0.731 62.783 62.100 -0.080 0.000 1.092 191 T CB 0.022 68.857 68.868 -0.055 0.000 0.908 191 T HN 0.387 nan 8.240 nan 0.000 0.526 192 D N 1.155 121.429 120.400 -0.210 0.000 2.224 192 D HA -0.059 4.583 4.640 0.003 0.000 0.205 192 D C 0.465 176.724 176.300 -0.069 0.000 0.965 192 D CA 0.809 54.704 54.000 -0.176 0.000 0.852 192 D CB -0.262 40.390 40.800 -0.246 0.000 0.947 192 D HN 0.528 nan 8.370 nan 0.000 0.494 193 H N 1.874 120.978 119.070 0.056 0.000 3.195 193 H HA 0.160 4.718 4.556 0.003 0.000 0.241 193 H C 0.246 175.720 175.328 0.244 0.000 1.823 193 H CA 0.291 56.418 56.048 0.132 0.000 1.466 193 H CB -0.434 29.321 29.762 -0.012 0.000 1.819 193 H HN -0.134 nan 8.280 nan 0.000 0.575 194 K N 1.357 121.928 120.400 0.285 0.000 2.182 194 K HA 0.795 5.117 4.320 0.003 0.000 0.262 194 K C -0.007 176.655 176.600 0.104 0.000 0.957 194 K CA -0.727 55.667 56.287 0.178 0.000 0.842 194 K CB 2.984 35.523 32.500 0.064 0.000 1.099 194 K HN 0.477 nan 8.250 nan 0.000 0.438 195 A N 0.973 123.741 122.820 -0.086 0.000 2.588 195 A HA 0.707 5.029 4.320 0.003 0.000 0.290 195 A C -1.182 176.164 177.584 -0.396 0.000 1.136 195 A CA -0.721 51.136 52.037 -0.299 0.000 0.681 195 A CB 1.312 19.905 19.000 -0.678 0.000 1.282 195 A HN 0.424 nan 8.150 nan 0.000 0.421 196 V N -1.651 117.996 119.914 -0.444 0.000 2.735 196 V HA 0.761 4.883 4.120 0.003 0.000 0.310 196 V C -0.552 175.069 176.094 -0.788 0.000 1.061 196 V CA -0.800 61.196 62.300 -0.507 0.000 0.913 196 V CB 1.537 33.153 31.823 -0.345 0.000 1.005 196 V HN 1.173 nan 8.190 nan 0.000 0.428 197 L N 4.828 125.573 121.223 -0.797 0.000 2.415 197 L HA 0.440 4.782 4.340 0.003 0.000 0.269 197 L C 0.648 177.231 176.870 -0.480 0.000 1.244 197 L CA 0.648 54.970 54.840 -0.863 0.000 1.113 197 L CB -0.670 41.017 42.059 -0.621 0.000 1.352 197 L HN 0.967 nan 8.230 nan 0.000 0.433 198 D N 0.673 120.858 120.400 -0.358 0.000 2.433 198 D HA 0.135 4.777 4.640 0.003 0.000 0.211 198 D C 0.180 176.510 176.300 0.051 0.000 1.114 198 D CA -0.096 53.840 54.000 -0.106 0.000 0.837 198 D CB 0.240 40.990 40.800 -0.084 0.000 0.984 198 D HN 0.213 nan 8.370 nan 0.000 0.505 199 K N 0.437 120.907 120.400 0.116 0.000 2.482 199 K HA 0.351 4.673 4.320 0.003 0.000 0.251 199 K C -1.908 174.804 176.600 0.186 0.000 0.936 199 K CA -0.611 55.780 56.287 0.174 0.000 0.791 199 K CB 2.199 34.823 32.500 0.206 0.000 1.213 199 K HN -0.146 nan 8.250 nan 0.000 0.428 200 D N 2.354 122.837 120.400 0.138 0.000 2.345 200 D HA 0.149 4.791 4.640 0.003 0.000 0.247 200 D C -0.235 176.148 176.300 0.137 0.000 1.108 200 D CA 0.769 54.853 54.000 0.141 0.000 0.894 200 D CB 0.455 41.322 40.800 0.112 0.000 1.203 200 D HN 0.702 nan 8.370 nan 0.000 0.430 201 N N 1.917 120.709 118.700 0.152 0.000 2.738 201 N HA -0.304 4.437 4.740 0.003 0.000 0.249 201 N C -0.442 175.133 175.510 0.108 0.000 1.047 201 N CA 0.433 53.559 53.050 0.126 0.000 0.707 201 N CB -0.737 37.806 38.487 0.095 0.000 0.937 201 N HN 0.433 nan 8.380 nan 0.000 0.545 202 A N -0.187 122.716 122.820 0.138 0.000 1.857 202 A HA 0.188 4.510 4.320 0.003 0.000 0.198 202 A C -0.348 177.206 177.584 -0.051 0.000 1.775 202 A CA 0.010 52.061 52.037 0.022 0.000 1.281 202 A CB 0.203 19.182 19.000 -0.035 0.000 1.355 202 A HN 0.283 nan 8.150 nan 0.000 0.417 203 Y N 1.765 122.097 120.300 0.054 0.000 2.454 203 Y HA 0.442 4.994 4.550 0.003 0.000 0.345 203 Y C -2.611 173.457 175.900 0.280 0.000 0.970 203 Y CA -2.920 55.234 58.100 0.090 0.000 1.204 203 Y CB 0.214 38.552 38.460 -0.204 0.000 1.122 203 Y HN 0.148 nan 8.280 nan 0.000 0.514 204 P HA -0.025 nan 4.420 nan 0.000 0.267 204 P C 0.835 178.293 177.300 0.264 0.000 1.205 204 P CA 0.159 63.381 63.100 0.203 0.000 0.765 204 P CB 1.116 32.838 31.700 0.036 0.000 0.828 205 V N 3.781 123.737 119.914 0.069 0.000 2.490 205 V HA -0.245 3.877 4.120 0.003 0.000 0.250 205 V C 2.042 178.070 176.094 -0.110 0.000 1.061 205 V CA 2.318 64.557 62.300 -0.101 0.000 1.064 205 V CB -1.366 30.221 31.823 -0.393 0.000 0.670 205 V HN 0.679 nan 8.190 nan 0.000 0.461 206 E N -1.046 119.081 120.200 -0.122 0.000 2.478 206 E HA -0.140 4.211 4.350 0.003 0.000 0.198 206 E C 1.831 178.329 176.600 -0.171 0.000 1.046 206 E CA 1.309 57.623 56.400 -0.144 0.000 0.870 206 E CB -0.381 29.286 29.700 -0.054 0.000 0.818 206 E HN 0.608 nan 8.360 nan 0.000 0.527 207 C N -0.397 118.768 119.300 -0.225 0.000 2.700 207 C HA 0.272 4.734 4.460 0.003 0.000 0.297 207 C C 0.005 174.569 174.990 -0.711 0.000 1.293 207 C CA -0.574 58.095 59.018 -0.581 0.000 1.756 207 C CB -0.775 26.419 27.740 -0.910 0.000 2.210 207 C HN 0.467 nan 8.230 nan 0.000 0.553 208 W N 0.236 121.497 121.300 -0.065 0.000 2.915 208 W HA 0.613 5.275 4.660 0.003 0.000 0.337 208 W C -0.571 175.881 176.519 -0.111 0.000 1.102 208 W CA -0.692 56.595 57.345 -0.096 0.000 1.224 208 W CB 1.039 30.418 29.460 -0.135 0.000 1.416 208 W HN -0.130 nan 8.180 nan 0.000 0.503 209 V N -0.089 119.862 119.914 0.061 0.000 3.001 209 V HA 0.717 4.839 4.120 0.003 0.000 0.314 209 V C -2.561 173.413 176.094 -0.199 0.000 1.099 209 V CA -3.459 58.788 62.300 -0.089 0.000 0.989 209 V CB 1.638 33.397 31.823 -0.107 0.000 1.040 209 V HN 0.313 nan 8.190 nan 0.000 0.434 210 P HA 0.103 nan 4.420 nan 0.000 0.265 210 P C -0.902 176.195 177.300 -0.339 0.000 1.193 210 P CA 0.445 63.217 63.100 -0.546 0.000 0.765 210 P CB 0.403 31.359 31.700 -1.239 0.000 0.823 211 D N 4.578 124.857 120.400 -0.200 0.000 2.339 211 D HA 0.119 4.761 4.640 0.003 0.000 0.241 211 D C -1.387 174.939 176.300 0.043 0.000 1.183 211 D CA -2.339 51.628 54.000 -0.055 0.000 0.859 211 D CB 0.760 41.538 40.800 -0.036 0.000 1.067 211 D HN 0.186 nan 8.370 nan 0.000 0.484 212 P HA -0.061 nan 4.420 nan 0.000 0.236 212 P C 0.950 178.299 177.300 0.080 0.000 1.177 212 P CA 0.412 63.609 63.100 0.162 0.000 0.773 212 P CB 0.199 31.987 31.700 0.147 0.000 0.878 213 S N -1.177 114.551 115.700 0.047 0.000 2.496 213 S HA 0.029 4.501 4.470 0.003 0.000 0.224 213 S C 1.138 175.749 174.600 0.018 0.000 0.996 213 S CA 0.107 58.322 58.200 0.025 0.000 0.927 213 S CB -0.485 62.723 63.200 0.014 0.000 0.774 213 S HN 0.223 nan 8.310 nan 0.000 0.524 214 K N 0.157 120.571 120.400 0.023 0.000 2.041 214 K HA 0.447 4.769 4.320 0.003 0.000 0.277 214 K C -0.482 176.139 176.600 0.034 0.000 0.965 214 K CA -0.961 55.334 56.287 0.012 0.000 1.138 214 K CB -0.194 32.300 32.500 -0.011 0.000 3.194 214 K HN -0.048 nan 8.250 nan 0.000 1.085 215 N N 1.395 120.108 118.700 0.021 0.000 2.754 215 N HA -0.190 4.552 4.740 0.003 0.000 0.248 215 N C 0.480 176.005 175.510 0.026 0.000 1.093 215 N CA 1.061 54.139 53.050 0.046 0.000 0.699 215 N CB -0.800 37.786 38.487 0.165 0.000 1.016 215 N HN 0.717 nan 8.380 nan 0.000 0.552 216 E N 0.231 120.434 120.200 0.005 0.000 2.204 216 E HA -0.123 4.229 4.350 0.003 0.000 0.195 216 E C 0.985 177.583 176.600 -0.003 0.000 0.990 216 E CA 0.991 57.389 56.400 -0.004 0.000 0.821 216 E CB 0.084 29.781 29.700 -0.005 0.000 0.750 216 E HN 0.281 nan 8.360 nan 0.000 0.477 217 N N -0.176 118.525 118.700 0.002 0.000 2.234 217 N HA 0.077 4.819 4.740 0.003 0.000 0.227 217 N C -1.523 173.999 175.510 0.021 0.000 1.151 217 N CA 0.086 53.142 53.050 0.011 0.000 0.865 217 N CB 0.963 39.456 38.487 0.010 0.000 1.066 217 N HN -0.115 nan 8.380 nan 0.000 0.515 218 T N 0.276 114.841 114.554 0.019 0.000 2.912 218 T HA 0.467 4.819 4.350 0.003 0.000 0.299 218 T C -1.037 173.660 174.700 -0.005 0.000 1.052 218 T CA -0.743 61.379 62.100 0.036 0.000 0.996 218 T CB 1.670 70.574 68.868 0.061 0.000 1.070 218 T HN -0.094 nan 8.240 nan 0.000 0.465 219 R N 2.600 123.089 120.500 -0.018 0.000 2.343 219 R HA 0.506 4.847 4.340 0.003 0.000 0.320 219 R C -1.159 174.977 176.300 -0.273 0.000 0.956 219 R CA -0.732 55.251 56.100 -0.194 0.000 0.836 219 R CB 0.823 31.102 30.300 -0.034 0.000 1.151 219 R HN 0.802 nan 8.270 nan 0.000 0.450 220 Y N 0.089 120.030 120.300 -0.598 0.000 2.499 220 Y HA 0.802 5.355 4.550 0.005 0.000 0.347 220 Y C -1.243 174.052 175.900 -1.009 0.000 0.987 220 Y CA -1.911 55.818 58.100 -0.618 0.000 1.044 220 Y CB 1.430 39.834 38.460 -0.094 0.000 1.245 220 Y HN 0.324 nan 8.280 nan 0.000 0.461 221 F N 1.386 121.088 119.950 -0.413 0.000 2.573 221 F HA 0.800 5.328 4.527 0.002 0.000 0.316 221 F C 0.134 175.892 175.800 -0.069 0.000 1.148 221 F CA -1.076 56.762 58.000 -0.271 0.000 0.940 221 F CB 2.464 41.164 39.000 -0.501 0.000 1.214 221 F HN 0.956 nan 8.300 nan 0.000 0.448 222 G N 0.521 109.572 108.800 0.419 0.000 2.696 222 G HA2 0.639 4.601 3.960 0.003 0.000 0.295 222 G HA3 0.639 4.601 3.960 0.003 0.000 0.295 222 G C -1.760 173.333 174.900 0.321 0.000 1.398 222 G CA -0.872 44.463 45.100 0.391 0.000 0.920 222 G HN 0.467 nan 8.290 nan 0.000 0.492 223 T N 0.718 115.400 114.554 0.215 0.000 2.881 223 T HA 0.404 4.756 4.350 0.003 0.000 0.291 223 T C -1.523 173.444 174.700 0.445 0.000 0.990 223 T CA -0.258 62.026 62.100 0.307 0.000 0.976 223 T CB 1.220 70.222 68.868 0.223 0.000 0.970 223 T HN 0.480 nan 8.240 nan 0.000 0.438 224 Y N 2.777 123.329 120.300 0.420 0.000 2.330 224 Y HA 0.569 5.120 4.550 0.003 0.000 0.336 224 Y C -0.303 175.739 175.900 0.236 0.000 1.036 224 Y CA -0.318 58.020 58.100 0.396 0.000 1.125 224 Y CB 1.097 39.709 38.460 0.254 0.000 1.194 224 Y HN 0.540 nan 8.280 nan 0.000 0.469 225 T N 5.272 119.465 114.554 -0.602 0.000 2.840 225 T HA 0.551 4.902 4.350 0.003 0.000 0.287 225 T C -0.199 174.044 174.700 -0.761 0.000 0.991 225 T CA -0.613 61.198 62.100 -0.482 0.000 0.964 225 T CB 1.192 69.986 68.868 -0.125 0.000 0.954 225 T HN 0.939 nan 8.240 nan 0.000 0.438 226 G N 0.644 109.151 108.800 -0.487 0.000 2.388 226 G HA2 0.747 4.709 3.960 0.003 0.000 0.330 226 G HA3 0.747 4.709 3.960 0.003 0.000 0.330 226 G C -0.140 174.765 174.900 0.008 0.000 1.142 226 G CA -0.780 44.228 45.100 -0.154 0.000 0.908 226 G HN 1.071 nan 8.290 nan 0.000 0.473 227 G N 1.443 110.277 108.800 0.056 0.000 2.462 227 G HA2 0.233 4.195 3.960 0.003 0.000 0.424 227 G HA3 0.233 4.195 3.960 0.003 0.000 0.424 227 G C 0.346 175.273 174.900 0.045 0.000 1.573 227 G CA 0.171 45.302 45.100 0.052 0.000 0.913 227 G HN 0.803 nan 8.290 nan 0.000 0.672 228 E N 0.983 121.204 120.200 0.035 0.000 2.409 228 E HA -0.072 4.280 4.350 0.003 0.000 0.198 228 E C 0.707 177.312 176.600 0.008 0.000 1.024 228 E CA 0.863 57.271 56.400 0.013 0.000 0.861 228 E CB 0.103 29.798 29.700 -0.007 0.000 0.788 228 E HN 0.345 nan 8.360 nan 0.000 0.521 229 N N 0.694 119.403 118.700 0.014 0.000 2.187 229 N HA 0.100 4.841 4.740 0.003 0.000 0.212 229 N C -0.422 175.099 175.510 0.018 0.000 1.152 229 N CA -0.087 52.970 53.050 0.012 0.000 0.872 229 N CB 1.207 39.700 38.487 0.009 0.000 1.025 229 N HN -0.052 nan 8.380 nan 0.000 0.514 230 V N 3.752 123.680 119.914 0.024 0.000 2.493 230 V HA 0.063 4.185 4.120 0.003 0.000 0.292 230 V C -2.047 174.065 176.094 0.031 0.000 1.016 230 V CA -0.756 61.559 62.300 0.025 0.000 1.097 230 V CB 0.430 32.264 31.823 0.018 0.000 0.947 230 V HN 0.017 nan 8.190 nan 0.000 0.479 231 P HA 0.230 nan 4.420 nan 0.000 0.276 231 P C -2.431 174.883 177.300 0.024 0.000 1.253 231 P CA -1.449 61.664 63.100 0.022 0.000 0.766 231 P CB -0.000 31.707 31.700 0.013 0.000 0.845 232 P HA 0.022 nan 4.420 nan 0.000 0.267 232 P C -0.754 176.525 177.300 -0.036 0.000 1.205 232 P CA 0.352 63.471 63.100 0.031 0.000 0.765 232 P CB 0.489 32.226 31.700 0.062 0.000 0.828 233 V N 5.304 125.165 119.914 -0.089 0.000 2.380 233 V HA 0.338 4.460 4.120 0.003 0.000 0.286 233 V C 0.102 175.984 176.094 -0.353 0.000 1.015 233 V CA -0.378 61.805 62.300 -0.195 0.000 0.834 233 V CB 1.209 32.946 31.823 -0.144 0.000 1.009 233 V HN 0.381 nan 8.190 nan 0.000 0.428 234 L N 5.266 126.247 121.223 -0.404 0.000 2.376 234 L HA 0.625 4.967 4.340 0.003 0.000 0.275 234 L C -0.507 176.111 176.870 -0.420 0.000 0.987 234 L CA -0.593 54.011 54.840 -0.394 0.000 0.828 234 L CB 1.752 43.669 42.059 -0.235 0.000 1.249 234 L HN 0.580 nan 8.230 nan 0.000 0.409 235 H N 4.703 123.718 119.070 -0.091 0.000 2.463 235 H HA 0.631 5.189 4.556 0.004 0.000 0.332 235 H C -0.420 174.862 175.328 -0.077 0.000 1.127 235 H CA -0.498 55.508 56.048 -0.071 0.000 1.238 235 H CB 2.489 32.212 29.762 -0.064 0.000 1.478 235 H HN 0.535 nan 8.280 nan 0.000 0.499 236 I N -0.796 119.805 120.570 0.053 0.000 2.689 236 I HA 0.723 4.895 4.170 0.003 0.000 0.299 236 I C -0.419 175.693 176.117 -0.007 0.000 1.059 236 I CA -0.717 60.582 61.300 -0.001 0.000 1.055 236 I CB 2.781 40.768 38.000 -0.021 0.000 1.243 236 I HN 0.484 nan 8.210 nan 0.000 0.425 237 T N 2.073 116.608 114.554 -0.032 0.000 2.843 237 T HA 0.224 4.575 4.350 0.003 0.000 0.337 237 T C -1.099 173.570 174.700 -0.051 0.000 1.754 237 T CA -0.573 61.504 62.100 -0.038 0.000 1.052 237 T CB 1.230 70.075 68.868 -0.038 0.000 1.588 237 T HN 0.962 nan 8.240 nan 0.000 0.493 238 N N 0.660 119.331 118.700 -0.048 0.000 2.234 238 N HA 0.130 4.872 4.740 0.003 0.000 0.227 238 N C 0.919 176.403 175.510 -0.044 0.000 1.151 238 N CA 0.452 53.472 53.050 -0.048 0.000 0.865 238 N CB 0.343 38.800 38.487 -0.050 0.000 1.066 238 N HN 0.647 nan 8.380 nan 0.000 0.515 239 T N -4.576 109.949 114.554 -0.048 0.000 3.040 239 T HA 0.512 4.864 4.350 0.003 0.000 0.266 239 T C 0.523 175.191 174.700 -0.053 0.000 1.005 239 T CA -0.231 61.842 62.100 -0.046 0.000 0.906 239 T CB 0.105 68.949 68.868 -0.041 0.000 1.082 239 T HN 0.247 nan 8.240 nan 0.000 0.531 240 A N 1.423 124.204 122.820 -0.065 0.000 2.260 240 A HA 0.666 4.988 4.320 0.003 0.000 0.308 240 A C -0.061 177.471 177.584 -0.086 0.000 1.254 240 A CA -0.426 51.565 52.037 -0.077 0.000 0.874 240 A CB 0.508 19.453 19.000 -0.091 0.000 1.153 240 A HN 0.332 nan 8.150 nan 0.000 0.527 241 T N 2.072 116.581 114.554 -0.075 0.000 2.861 241 T HA 0.523 4.875 4.350 0.003 0.000 0.287 241 T C -0.267 174.393 174.700 -0.067 0.000 1.003 241 T CA -0.199 61.859 62.100 -0.070 0.000 0.977 241 T CB 1.501 70.342 68.868 -0.045 0.000 0.996 241 T HN 0.542 nan 8.240 nan 0.000 0.448 242 T N 2.784 117.296 114.554 -0.070 0.000 2.771 242 T HA 0.454 4.806 4.350 0.003 0.000 0.281 242 T C 0.221 174.932 174.700 0.019 0.000 0.982 242 T CA -0.472 61.597 62.100 -0.052 0.000 0.978 242 T CB 0.835 69.640 68.868 -0.105 0.000 0.930 242 T HN 0.337 nan 8.240 nan 0.000 0.447 243 V N 5.369 125.306 119.914 0.038 0.000 2.530 243 V HA 0.225 4.346 4.120 0.003 0.000 0.282 243 V C 0.976 177.136 176.094 0.112 0.000 1.048 243 V CA -0.177 62.163 62.300 0.067 0.000 0.997 243 V CB 1.055 32.910 31.823 0.054 0.000 0.987 243 V HN 0.844 nan 8.190 nan 0.000 0.477 244 L N 4.787 126.079 121.223 0.116 0.000 2.693 244 L HA 0.308 4.650 4.340 0.003 0.000 0.235 244 L C 0.369 177.297 176.870 0.096 0.000 1.127 244 L CA 0.074 54.996 54.840 0.137 0.000 0.914 244 L CB 0.049 42.192 42.059 0.140 0.000 1.193 244 L HN 0.469 nan 8.230 nan 0.000 0.502 245 L N 1.196 122.467 121.223 0.080 0.000 2.453 245 L HA 0.075 4.417 4.340 0.003 0.000 0.272 245 L C 0.371 177.269 176.870 0.047 0.000 1.182 245 L CA -0.373 54.503 54.840 0.059 0.000 0.858 245 L CB 0.198 42.290 42.059 0.055 0.000 1.120 245 L HN 0.173 nan 8.230 nan 0.000 0.474 246 D N 1.365 121.783 120.400 0.031 0.000 2.478 246 D HA 0.032 4.674 4.640 0.003 0.000 0.274 246 D C 0.662 176.971 176.300 0.015 0.000 1.234 246 D CA -0.477 53.532 54.000 0.015 0.000 1.069 246 D CB 0.473 41.275 40.800 0.003 0.000 1.113 246 D HN 0.412 nan 8.370 nan 0.000 0.571 247 E N -1.216 118.988 120.200 0.006 0.000 2.267 247 E HA -0.142 4.209 4.350 0.003 0.000 0.197 247 E C 1.407 178.013 176.600 0.009 0.000 0.998 247 E CA 1.196 57.601 56.400 0.007 0.000 0.830 247 E CB -0.155 29.546 29.700 0.002 0.000 0.751 247 E HN 0.374 nan 8.360 nan 0.000 0.491 248 Q N -1.024 118.781 119.800 0.008 0.000 2.319 248 Q HA 0.233 4.575 4.340 0.003 0.000 0.202 248 Q C 0.940 176.947 176.000 0.012 0.000 0.896 248 Q CA 0.629 56.437 55.803 0.008 0.000 0.942 248 Q CB 1.067 29.808 28.738 0.005 0.000 1.083 248 Q HN 0.309 nan 8.270 nan 0.000 0.510 249 G N 0.773 109.584 108.800 0.017 0.000 2.137 249 G HA2 -0.226 3.736 3.960 0.003 0.000 0.237 249 G HA3 -0.226 3.736 3.960 0.003 0.000 0.237 249 G C -0.066 174.850 174.900 0.025 0.000 1.002 249 G CA 0.219 45.333 45.100 0.023 0.000 0.702 249 G HN 0.205 nan 8.290 nan 0.000 0.515 250 V N 0.376 120.304 119.914 0.023 0.000 2.417 250 V HA 0.812 4.933 4.120 0.003 0.000 0.291 250 V C 1.040 177.154 176.094 0.034 0.000 1.024 250 V CA -0.168 62.147 62.300 0.024 0.000 0.861 250 V CB 1.504 33.336 31.823 0.015 0.000 0.985 250 V HN 0.698 nan 8.190 nan 0.000 0.436 251 G N 4.433 113.260 108.800 0.045 0.000 2.502 251 G HA2 0.591 4.553 3.960 0.003 0.000 0.305 251 G HA3 0.591 4.553 3.960 0.003 0.000 0.305 251 G C -2.865 172.068 174.900 0.055 0.000 1.190 251 G CA -1.790 43.345 45.100 0.058 0.000 0.933 251 G HN 0.546 nan 8.290 nan 0.000 0.503 252 P HA 0.051 nan 4.420 nan 0.000 0.261 252 P C -0.369 176.972 177.300 0.070 0.000 1.173 252 P CA 0.422 63.559 63.100 0.060 0.000 0.760 252 P CB 0.404 32.146 31.700 0.070 0.000 0.783 253 L N 4.108 125.367 121.223 0.060 0.000 2.264 253 L HA 0.278 4.620 4.340 0.003 0.000 0.289 253 L C 0.025 176.944 176.870 0.082 0.000 1.044 253 L CA -0.644 54.236 54.840 0.066 0.000 0.807 253 L CB 0.846 42.929 42.059 0.039 0.000 1.192 253 L HN 0.354 nan 8.230 nan 0.000 0.425 254 C N 3.960 123.328 119.300 0.114 0.000 2.252 254 C HA 0.171 4.632 4.460 0.003 0.000 0.342 254 C C 0.816 175.873 174.990 0.112 0.000 1.110 254 C CA -0.991 58.103 59.018 0.127 0.000 1.581 254 C CB -1.205 26.633 27.740 0.163 0.000 2.087 254 C HN 0.664 nan 8.230 nan 0.000 0.500 255 K N 2.374 122.832 120.400 0.097 0.000 2.401 255 K HA 0.364 4.686 4.320 0.003 0.000 0.278 255 K C 0.944 177.594 176.600 0.084 0.000 1.018 255 K CA 0.505 56.839 56.287 0.077 0.000 0.981 255 K CB 0.374 32.912 32.500 0.064 0.000 0.933 255 K HN 0.823 nan 8.250 nan 0.000 0.477 256 A N 3.545 126.403 122.820 0.063 0.000 2.822 256 A HA -0.201 4.121 4.320 0.003 0.000 0.287 256 A C -0.142 177.481 177.584 0.064 0.000 1.479 256 A CA 0.871 52.942 52.037 0.056 0.000 0.779 256 A CB -1.947 17.087 19.000 0.056 0.000 1.022 256 A HN 1.012 nan 8.150 nan 0.000 0.532 257 D N -1.310 119.147 120.400 0.095 0.000 2.702 257 D HA -0.157 4.485 4.640 0.003 0.000 0.233 257 D C 0.021 176.362 176.300 0.069 0.000 1.164 257 D CA 1.803 55.892 54.000 0.148 0.000 0.638 257 D CB -1.455 39.441 40.800 0.160 0.000 1.041 257 D HN 0.821 nan 8.370 nan 0.000 0.422 258 S N -0.236 115.484 115.700 0.033 0.000 2.500 258 S HA 0.640 5.112 4.470 0.003 0.000 0.301 258 S C -0.350 174.192 174.600 -0.096 0.000 1.092 258 S CA -0.805 57.343 58.200 -0.086 0.000 1.030 258 S CB 2.578 65.700 63.200 -0.129 0.000 1.031 258 S HN 0.251 nan 8.310 nan 0.000 0.483 259 L N 3.388 124.483 121.223 -0.213 0.000 2.329 259 L HA 0.631 4.973 4.340 0.003 0.000 0.279 259 L C -1.895 174.787 176.870 -0.313 0.000 1.014 259 L CA -0.356 54.387 54.840 -0.162 0.000 0.814 259 L CB 0.781 42.750 42.059 -0.150 0.000 1.257 259 L HN 0.640 nan 8.230 nan 0.000 0.424 260 Y N 4.335 124.576 120.300 -0.097 0.000 2.328 260 Y HA 0.581 5.132 4.550 0.003 0.000 0.337 260 Y C -0.167 175.618 175.900 -0.191 0.000 0.966 260 Y CA -0.700 57.326 58.100 -0.123 0.000 1.136 260 Y CB 1.930 40.338 38.460 -0.087 0.000 1.170 260 Y HN 0.468 nan 8.280 nan 0.000 0.470 261 V N 0.354 120.155 119.914 -0.189 0.000 2.459 261 V HA 0.807 4.929 4.120 0.003 0.000 0.295 261 V C -0.393 175.552 176.094 -0.248 0.000 1.029 261 V CA -0.601 61.406 62.300 -0.489 0.000 0.874 261 V CB 1.390 32.475 31.823 -1.230 0.000 0.985 261 V HN 0.677 nan 8.190 nan 0.000 0.438 262 S N 2.841 118.502 115.700 -0.064 0.000 2.566 262 S HA 0.996 5.468 4.470 0.003 0.000 0.298 262 S C -0.171 174.669 174.600 0.400 0.000 1.083 262 S CA -0.209 58.113 58.200 0.203 0.000 0.978 262 S CB 1.797 65.164 63.200 0.279 0.000 1.073 262 S HN 1.734 nan 8.310 nan 0.000 0.491 263 A N 1.412 124.526 122.820 0.490 0.000 2.589 263 A HA 0.763 5.085 4.320 0.003 0.000 0.296 263 A C -1.695 176.140 177.584 0.419 0.000 1.062 263 A CA -0.618 51.716 52.037 0.496 0.000 0.686 263 A CB 1.230 20.513 19.000 0.472 0.000 1.282 263 A HN 0.648 nan 8.150 nan 0.000 0.404 264 V N 1.763 121.891 119.914 0.355 0.000 2.623 264 V HA 0.547 4.669 4.120 0.003 0.000 0.304 264 V C -1.264 174.850 176.094 0.033 0.000 1.054 264 V CA -0.595 61.779 62.300 0.124 0.000 0.882 264 V CB 2.152 33.989 31.823 0.023 0.000 1.002 264 V HN 0.873 nan 8.190 nan 0.000 0.424 265 D N 4.778 125.175 120.400 -0.004 0.000 2.656 265 D HA 0.349 4.991 4.640 0.003 0.000 0.303 265 D C -0.258 175.945 176.300 -0.162 0.000 1.199 265 D CA -0.074 53.873 54.000 -0.088 0.000 0.797 265 D CB 1.502 42.380 40.800 0.129 0.000 1.170 265 D HN 0.404 nan 8.370 nan 0.000 0.509 266 I N 1.274 121.689 120.570 -0.259 0.000 2.406 266 I HA 0.017 4.189 4.170 0.003 0.000 0.293 266 I C 1.503 177.525 176.117 -0.159 0.000 1.101 266 I CA -0.302 60.911 61.300 -0.145 0.000 1.334 266 I CB 0.694 38.579 38.000 -0.191 0.000 1.421 266 I HN 0.267 nan 8.210 nan 0.000 0.513 267 C N 4.727 124.061 119.300 0.058 0.000 2.485 267 C HA 0.331 4.793 4.460 0.003 0.000 0.277 267 C C 1.343 176.463 174.990 0.216 0.000 1.376 267 C CA 0.600 59.736 59.018 0.196 0.000 1.759 267 C CB -1.293 26.574 27.740 0.211 0.000 1.970 267 C HN 1.059 nan 8.230 nan 0.000 0.509 268 G N -0.620 108.340 108.800 0.265 0.000 2.339 268 G HA2 0.223 4.184 3.960 0.003 0.000 0.275 268 G HA3 0.223 4.184 3.960 0.003 0.000 0.275 268 G C -1.721 173.360 174.900 0.302 0.000 1.323 268 G CA -0.858 44.417 45.100 0.293 0.000 0.927 268 G HN 0.086 nan 8.290 nan 0.000 0.486 269 L N 0.531 121.835 121.223 0.135 0.000 2.295 269 L HA 0.619 4.961 4.340 0.003 0.000 0.285 269 L C -0.317 176.602 176.870 0.082 0.000 1.035 269 L CA -0.764 54.082 54.840 0.010 0.000 0.806 269 L CB 1.567 43.517 42.059 -0.183 0.000 1.214 269 L HN 0.532 nan 8.230 nan 0.000 0.426 270 F N 2.331 122.265 119.950 -0.028 0.000 2.396 270 F HA 0.327 4.856 4.527 0.003 0.000 0.343 270 F C 0.154 175.924 175.800 -0.051 0.000 1.104 270 F CA -0.168 57.818 58.000 -0.023 0.000 1.161 270 F CB 1.174 40.173 39.000 -0.002 0.000 1.146 270 F HN 0.294 nan 8.300 nan 0.000 0.522 271 T N 6.653 120.676 114.554 -0.886 0.000 2.788 271 T HA 0.269 4.621 4.350 0.003 0.000 0.296 271 T C -0.191 173.966 174.700 -0.904 0.000 1.009 271 T CA -0.802 60.897 62.100 -0.667 0.000 0.949 271 T CB 0.178 68.820 68.868 -0.378 0.000 0.946 271 T HN 0.499 nan 8.240 nan 0.000 0.453 272 N N 1.731 120.103 118.700 -0.546 0.000 2.371 272 N HA 0.055 4.797 4.740 0.003 0.000 0.243 272 N C 1.493 176.884 175.510 -0.197 0.000 1.287 272 N CA -0.004 52.873 53.050 -0.287 0.000 0.911 272 N CB 0.741 39.195 38.487 -0.056 0.000 1.142 272 N HN 0.465 nan 8.380 nan 0.000 0.451 273 T N 0.180 114.671 114.554 -0.105 0.000 2.721 273 T HA -0.183 4.169 4.350 0.003 0.000 0.268 273 T C 1.897 176.556 174.700 -0.069 0.000 1.038 273 T CA 1.969 64.024 62.100 -0.074 0.000 1.145 273 T CB -0.257 68.592 68.868 -0.032 0.000 0.858 273 T HN 0.700 nan 8.240 nan 0.000 0.459 274 S N 0.213 115.877 115.700 -0.059 0.000 2.522 274 S HA 0.298 4.770 4.470 0.003 0.000 0.227 274 S C 1.963 176.525 174.600 -0.062 0.000 0.986 274 S CA 0.774 58.945 58.200 -0.049 0.000 0.929 274 S CB -0.225 62.955 63.200 -0.033 0.000 0.769 274 S HN 0.788 nan 8.310 nan 0.000 0.529 275 G N 1.120 109.866 108.800 -0.090 0.000 2.213 275 G HA2 -0.242 3.720 3.960 0.003 0.000 0.226 275 G HA3 -0.242 3.720 3.960 0.003 0.000 0.226 275 G C 0.278 175.115 174.900 -0.104 0.000 0.992 275 G CA 0.054 45.095 45.100 -0.098 0.000 0.632 275 G HN 1.164 nan 8.290 nan 0.000 0.511 276 T N -0.712 113.788 114.554 -0.089 0.000 2.926 276 T HA 0.566 4.917 4.350 0.003 0.000 0.307 276 T C -0.048 174.587 174.700 -0.109 0.000 1.059 276 T CA 0.346 62.397 62.100 -0.081 0.000 1.122 276 T CB 1.862 70.704 68.868 -0.044 0.000 0.972 276 T HN 0.491 nan 8.240 nan 0.000 0.545 277 Q N 1.407 121.137 119.800 -0.117 0.000 2.375 277 Q HA 0.422 4.764 4.340 0.003 0.000 0.271 277 Q C -0.822 175.099 176.000 -0.132 0.000 1.074 277 Q CA -0.941 54.774 55.803 -0.147 0.000 0.808 277 Q CB 2.448 31.057 28.738 -0.214 0.000 1.327 277 Q HN 0.811 nan 8.270 nan 0.000 0.441 278 Q N 0.948 120.717 119.800 -0.053 0.000 2.372 278 Q HA 0.377 4.719 4.340 0.003 0.000 0.273 278 Q C -1.226 174.788 176.000 0.023 0.000 1.078 278 Q CA -0.862 54.926 55.803 -0.025 0.000 0.806 278 Q CB 1.566 30.368 28.738 0.106 0.000 1.332 278 Q HN 0.516 nan 8.270 nan 0.000 0.435 279 W N 1.968 123.324 121.300 0.092 0.000 2.257 279 W HA 0.123 4.785 4.660 0.003 0.000 0.337 279 W C 0.511 177.081 176.519 0.085 0.000 1.321 279 W CA 0.141 57.536 57.345 0.083 0.000 1.267 279 W CB 0.473 29.972 29.460 0.066 0.000 1.187 279 W HN 0.535 nan 8.180 nan 0.000 0.565 280 K N 2.620 123.234 120.400 0.355 0.000 2.221 280 K HA 0.731 5.053 4.320 0.003 0.000 0.258 280 K C -0.074 176.633 176.600 0.179 0.000 0.944 280 K CA -0.548 55.868 56.287 0.215 0.000 0.823 280 K CB 1.187 33.789 32.500 0.170 0.000 1.113 280 K HN 0.554 nan 8.250 nan 0.000 0.431 281 G N 3.089 111.963 108.800 0.124 0.000 2.533 281 G HA2 0.660 4.622 3.960 0.003 0.000 0.304 281 G HA3 0.660 4.622 3.960 0.003 0.000 0.304 281 G C -1.558 173.395 174.900 0.087 0.000 1.263 281 G CA -0.804 44.353 45.100 0.096 0.000 0.964 281 G HN 0.519 nan 8.290 nan 0.000 0.479 282 L N 0.689 121.969 121.223 0.095 0.000 2.354 282 L HA 0.473 4.815 4.340 0.003 0.000 0.264 282 L C -2.310 174.622 176.870 0.104 0.000 1.008 282 L CA -2.163 52.731 54.840 0.090 0.000 0.819 282 L CB 3.132 45.245 42.059 0.091 0.000 1.339 282 L HN 0.296 nan 8.230 nan 0.000 0.420 283 P HA 0.165 nan 4.420 nan 0.000 0.270 283 P C -1.318 176.071 177.300 0.149 0.000 1.223 283 P CA -0.352 62.837 63.100 0.149 0.000 0.785 283 P CB 0.558 32.358 31.700 0.167 0.000 0.923 284 R N 1.536 122.131 120.500 0.157 0.000 2.599 284 R HA 0.431 4.773 4.340 0.003 0.000 0.295 284 R C -1.481 174.812 176.300 -0.012 0.000 0.963 284 R CA -0.839 55.267 56.100 0.010 0.000 0.883 284 R CB 0.813 31.050 30.300 -0.105 0.000 1.171 284 R HN 0.486 nan 8.270 nan 0.000 0.450 285 Y N 3.958 124.060 120.300 -0.330 0.000 2.361 285 Y HA 0.491 5.042 4.550 0.002 0.000 0.332 285 Y C -1.616 173.883 175.900 -0.669 0.000 1.101 285 Y CA -0.506 57.300 58.100 -0.490 0.000 1.137 285 Y CB 0.944 39.081 38.460 -0.538 0.000 1.207 285 Y HN 0.492 nan 8.280 nan 0.000 0.463 286 F N 4.394 123.684 119.950 -1.101 0.000 2.540 286 F HA 0.468 4.996 4.527 0.002 0.000 0.317 286 F C -0.712 174.397 175.800 -1.151 0.000 1.104 286 F CA -0.976 56.502 58.000 -0.870 0.000 0.913 286 F CB 2.075 40.796 39.000 -0.465 0.000 1.170 286 F HN 0.306 nan 8.300 nan 0.000 0.450 287 K N 4.024 124.103 120.400 -0.535 0.000 2.656 287 K HA 0.627 4.948 4.320 0.003 0.000 0.241 287 K C -1.735 174.779 176.600 -0.145 0.000 0.967 287 K CA -0.083 56.005 56.287 -0.331 0.000 0.946 287 K CB 0.609 33.016 32.500 -0.154 0.000 1.164 287 K HN 0.597 nan 8.250 nan 0.000 0.459 288 I N 2.663 123.164 120.570 -0.116 0.000 2.404 288 I HA 0.359 4.531 4.170 0.003 0.000 0.293 288 I C -0.238 175.851 176.117 -0.048 0.000 0.992 288 I CA -0.660 60.604 61.300 -0.059 0.000 1.149 288 I CB 2.348 40.314 38.000 -0.058 0.000 1.315 288 I HN 0.446 nan 8.210 nan 0.000 0.446 289 T N 7.021 121.578 114.554 0.004 0.000 2.794 289 T HA 0.697 5.049 4.350 0.003 0.000 0.280 289 T C -0.359 174.412 174.700 0.118 0.000 0.987 289 T CA -0.434 61.700 62.100 0.056 0.000 0.993 289 T CB 0.856 69.767 68.868 0.072 0.000 0.939 289 T HN 0.196 nan 8.240 nan 0.000 0.449 290 L N 3.369 124.672 121.223 0.134 0.000 2.341 290 L HA 0.734 5.076 4.340 0.003 0.000 0.267 290 L C 0.210 177.260 176.870 0.300 0.000 1.009 290 L CA -1.041 53.903 54.840 0.173 0.000 0.819 290 L CB 1.833 43.896 42.059 0.007 0.000 1.323 290 L HN 0.606 nan 8.230 nan 0.000 0.425 291 R N 0.339 120.968 120.500 0.215 0.000 2.807 291 R HA 0.616 4.958 4.340 0.003 0.000 0.276 291 R C -1.284 175.018 176.300 0.003 0.000 0.979 291 R CA -1.053 54.999 56.100 -0.080 0.000 0.928 291 R CB 1.577 31.593 30.300 -0.472 0.000 1.191 291 R HN 0.364 nan 8.270 nan 0.000 0.471 292 K N 2.021 122.280 120.400 -0.234 0.000 2.339 292 K HA 0.149 4.471 4.320 0.003 0.000 0.286 292 K C -0.340 176.111 176.600 -0.248 0.000 1.050 292 K CA -0.309 55.739 56.287 -0.398 0.000 0.956 292 K CB 0.941 33.138 32.500 -0.506 0.000 0.990 292 K HN 0.382 nan 8.250 nan 0.000 0.475 293 R N 1.432 121.811 120.500 -0.202 0.000 2.562 293 R HA 0.152 4.494 4.340 0.003 0.000 0.298 293 R C -0.811 175.413 176.300 -0.126 0.000 0.961 293 R CA -0.309 55.714 56.100 -0.128 0.000 0.881 293 R CB 1.781 32.039 30.300 -0.071 0.000 1.159 293 R HN 0.548 nan 8.270 nan 0.000 0.450 294 S N 3.052 118.692 115.700 -0.100 0.000 2.523 294 S HA 0.547 5.019 4.470 0.003 0.000 0.275 294 S C -0.544 174.019 174.600 -0.062 0.000 1.281 294 S CA -0.335 57.814 58.200 -0.085 0.000 1.050 294 S CB 0.321 63.477 63.200 -0.073 0.000 0.937 294 S HN 0.455 nan 8.310 nan 0.000 0.492 295 V N 2.732 122.612 119.914 -0.058 0.000 3.049 295 V HA 0.688 4.810 4.120 0.003 0.000 0.309 295 V C -0.874 175.198 176.094 -0.037 0.000 1.148 295 V CA -1.278 60.997 62.300 -0.041 0.000 0.990 295 V CB 1.794 33.596 31.823 -0.036 0.000 1.039 295 V HN 0.634 nan 8.190 nan 0.000 0.430 296 K N 2.783 123.166 120.400 -0.028 0.000 2.298 296 K HA 0.451 4.773 4.320 0.003 0.000 0.280 296 K C -0.462 176.124 176.600 -0.022 0.000 1.032 296 K CA 0.233 56.505 56.287 -0.024 0.000 0.958 296 K CB 1.100 33.588 32.500 -0.019 0.000 0.978 296 K HN 0.925 nan 8.250 nan 0.000 0.472 297 N N 0.000 118.687 118.700 -0.022 0.000 1.763 297 N HA 0.000 4.742 4.740 0.003 0.000 0.220 297 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 297 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667