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 2i2x_1_P DATA FIRST_RESID 1 DATA SEQUENCE MLDFTEASLK KVLTRYNVAL EKALTPEEAA EELYPKDELI YPIAKAIFEG DATA SEQUENCE EEDDVVEGLQ AAIEAGKDPI DLIDDALMVG MGVVIRLYDE GVIFLPNVMM DATA SEQUENCE SADAMLEGIE YCKENSGATP KTKGTVVCHV AEGDVHDIGK NIVTALLRAN DATA SEQUENCE GYNVVDLGRD VPAEEVLAAV QKEKPIMLTG TALMTTTMYA FKEVNDMLLE DATA SEQUENCE NGIKIPFACG GGAVNQDFVS QFALGVYGEE AADAPKIADA IIAGTTDVTE DATA SEQUENCE LREKFHKH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 L N 2.295 123.474 121.223 -0.074 0.000 2.461 2 L HA 0.496 4.835 4.340 -0.001 0.000 0.272 2 L C -0.398 176.390 176.870 -0.138 0.000 1.197 2 L CA 0.231 55.011 54.840 -0.101 0.000 0.836 2 L CB 0.464 42.446 42.059 -0.128 0.000 1.105 2 L HN 0.740 nan 8.230 nan 0.000 0.477 3 D N 0.633 120.956 120.400 -0.128 0.000 2.661 3 D HA 0.391 5.031 4.640 -0.001 0.000 0.228 3 D C -1.046 175.210 176.300 -0.073 0.000 1.183 3 D CA -0.440 53.477 54.000 -0.138 0.000 0.844 3 D CB 1.416 42.188 40.800 -0.047 0.000 1.555 3 D HN 0.104 nan 8.370 nan 0.000 0.453 4 F N 0.662 120.610 119.950 -0.004 0.000 2.382 4 F HA 0.248 4.775 4.527 -0.000 0.000 0.331 4 F C 1.617 177.414 175.800 -0.006 0.000 1.121 4 F CA -0.554 57.443 58.000 -0.005 0.000 1.183 4 F CB 1.267 40.263 39.000 -0.007 0.000 1.207 4 F HN 0.207 nan 8.300 nan 0.000 0.555 5 T N -1.281 113.405 114.554 0.220 0.000 2.788 5 T HA 0.118 4.467 4.350 -0.001 0.000 0.287 5 T C 0.913 175.651 174.700 0.063 0.000 1.007 5 T CA -0.698 61.462 62.100 0.100 0.000 1.005 5 T CB 1.041 69.941 68.868 0.054 0.000 1.012 5 T HN 0.691 nan 8.240 nan 0.000 0.530 6 E N 0.662 120.879 120.200 0.028 0.000 2.085 6 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 6 E C 2.470 179.041 176.600 -0.049 0.000 0.994 6 E CA 1.225 57.622 56.400 -0.004 0.000 0.801 6 E CB -0.458 29.241 29.700 -0.003 0.000 0.743 6 E HN 0.799 nan 8.360 nan 0.000 0.453 7 A N 1.124 123.916 122.820 -0.046 0.000 1.877 7 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 7 A C 2.393 179.901 177.584 -0.127 0.000 1.186 7 A CA 1.675 53.671 52.037 -0.068 0.000 0.620 7 A CB -0.491 18.483 19.000 -0.043 0.000 0.822 7 A HN 0.110 nan 8.150 nan 0.000 0.443 8 S N -0.454 115.155 115.700 -0.152 0.000 2.356 8 S HA -0.112 4.358 4.470 -0.001 0.000 0.223 8 S C 1.884 176.122 174.600 -0.603 0.000 1.032 8 S CA 1.243 59.255 58.200 -0.313 0.000 1.005 8 S CB -0.463 62.598 63.200 -0.231 0.000 0.867 8 S HN 0.523 nan 8.310 nan 0.000 0.449 9 L N 1.371 122.243 121.223 -0.586 0.000 2.079 9 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 9 L C 2.395 179.074 176.870 -0.318 0.000 1.081 9 L CA 1.645 56.155 54.840 -0.550 0.000 0.752 9 L CB -0.361 41.608 42.059 -0.150 0.000 0.896 9 L HN 0.299 nan 8.230 nan 0.000 0.433 10 K N 0.058 120.327 120.400 -0.218 0.000 2.097 10 K HA -0.213 4.107 4.320 -0.001 0.000 0.206 10 K C 2.065 178.568 176.600 -0.163 0.000 1.049 10 K CA 1.471 57.664 56.287 -0.157 0.000 0.933 10 K CB 0.094 32.526 32.500 -0.113 0.000 0.717 10 K HN 0.294 nan 8.250 nan 0.000 0.442 11 K N -0.308 119.979 120.400 -0.188 0.000 2.103 11 K HA -0.050 4.270 4.320 -0.001 0.000 0.204 11 K C 1.920 178.427 176.600 -0.154 0.000 1.052 11 K CA 1.027 57.223 56.287 -0.152 0.000 0.945 11 K CB 0.170 32.584 32.500 -0.143 0.000 0.722 11 K HN -0.028 nan 8.250 nan 0.000 0.443 12 V N 1.513 121.288 119.914 -0.232 0.000 2.407 12 V HA -0.061 4.059 4.120 -0.001 0.000 0.245 12 V C 0.796 176.841 176.094 -0.082 0.000 1.041 12 V CA 1.080 63.280 62.300 -0.167 0.000 1.040 12 V CB -0.339 31.331 31.823 -0.255 0.000 0.671 12 V HN 0.245 nan 8.190 nan 0.000 0.455 13 L N -3.837 117.324 121.223 -0.103 0.000 2.502 13 L HA 0.837 5.176 4.340 -0.001 0.000 0.253 13 L C -0.891 175.888 176.870 -0.151 0.000 1.070 13 L CA -0.315 54.480 54.840 -0.075 0.000 0.871 13 L CB 1.927 43.977 42.059 -0.015 0.000 1.487 13 L HN -0.258 nan 8.230 nan 0.000 0.408 14 T N -0.056 114.359 114.554 -0.232 0.000 3.031 14 T HA 0.453 4.803 4.350 -0.001 0.000 0.305 14 T C -0.554 173.891 174.700 -0.426 0.000 0.985 14 T CA -0.499 61.336 62.100 -0.441 0.000 1.008 14 T CB 1.338 69.691 68.868 -0.858 0.000 1.005 14 T HN 0.577 nan 8.240 nan 0.000 0.444 15 R N 3.067 123.430 120.500 -0.227 0.000 3.268 15 R HA 0.146 4.486 4.340 -0.001 0.000 0.217 15 R C 0.398 176.661 176.300 -0.062 0.000 1.568 15 R CA -0.206 55.843 56.100 -0.084 0.000 1.322 15 R CB -0.188 30.100 30.300 -0.021 0.000 1.280 15 R HN 0.681 nan 8.270 nan 0.000 0.667 16 Y N 1.143 121.453 120.300 0.016 0.000 2.283 16 Y HA -0.356 4.194 4.550 -0.001 0.000 0.285 16 Y C 2.061 177.972 175.900 0.019 0.000 1.176 16 Y CA 2.128 60.236 58.100 0.013 0.000 1.229 16 Y CB -0.434 38.031 38.460 0.009 0.000 0.975 16 Y HN 0.632 nan 8.280 nan 0.000 0.537 17 N N -0.593 118.212 118.700 0.175 0.000 2.223 17 N HA -0.160 4.579 4.740 -0.001 0.000 0.185 17 N C 1.521 177.087 175.510 0.094 0.000 1.016 17 N CA 1.374 54.499 53.050 0.125 0.000 0.863 17 N CB -0.839 37.723 38.487 0.125 0.000 0.983 17 N HN 0.099 nan 8.380 nan 0.000 0.429 18 V N 1.174 121.129 119.914 0.068 0.000 2.237 18 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 18 V C 2.788 178.906 176.094 0.039 0.000 1.046 18 V CA 2.055 64.381 62.300 0.043 0.000 1.007 18 V CB -1.195 30.639 31.823 0.018 0.000 0.638 18 V HN 0.588 nan 8.190 nan 0.000 0.445 19 A N -0.673 122.168 122.820 0.035 0.000 1.978 19 A HA -0.137 4.183 4.320 -0.001 0.000 0.220 19 A C 2.143 179.755 177.584 0.046 0.000 1.170 19 A CA 1.562 53.620 52.037 0.035 0.000 0.636 19 A CB -0.539 18.481 19.000 0.034 0.000 0.810 19 A HN 0.512 nan 8.150 nan 0.000 0.448 20 L N -0.460 120.801 121.223 0.062 0.000 2.552 20 L HA 0.009 4.349 4.340 -0.001 0.000 0.227 20 L C 1.014 177.914 176.870 0.051 0.000 1.146 20 L CA 0.184 55.058 54.840 0.056 0.000 0.858 20 L CB -0.339 41.759 42.059 0.064 0.000 0.969 20 L HN 0.516 nan 8.230 nan 0.000 0.451 21 E N 1.818 122.050 120.200 0.054 0.000 2.299 21 E HA 0.038 4.388 4.350 -0.001 0.000 0.272 21 E C -0.163 176.463 176.600 0.043 0.000 1.043 21 E CA -0.221 56.213 56.400 0.057 0.000 0.895 21 E CB 0.628 30.364 29.700 0.060 0.000 1.011 21 E HN 0.106 nan 8.360 nan 0.000 0.432 22 K N 2.521 122.947 120.400 0.043 0.000 2.436 22 K HA 0.013 4.333 4.320 -0.001 0.000 0.275 22 K C 0.784 177.401 176.600 0.029 0.000 0.999 22 K CA 0.216 56.522 56.287 0.032 0.000 0.980 22 K CB 0.843 33.361 32.500 0.030 0.000 0.919 22 K HN 0.618 nan 8.250 nan 0.000 0.484 23 A N 3.698 126.530 122.820 0.020 0.000 1.969 23 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 23 A C 0.653 178.247 177.584 0.017 0.000 1.169 23 A CA 0.756 52.803 52.037 0.017 0.000 0.635 23 A CB -0.147 18.861 19.000 0.013 0.000 0.810 23 A HN 0.487 nan 8.150 nan 0.000 0.445 24 L N 1.618 122.850 121.223 0.015 0.000 2.490 24 L HA 0.156 4.496 4.340 -0.001 0.000 0.274 24 L C 1.305 178.188 176.870 0.021 0.000 1.201 24 L CA 0.757 55.603 54.840 0.011 0.000 0.869 24 L CB 0.504 42.563 42.059 -0.001 0.000 1.123 24 L HN 0.443 nan 8.230 nan 0.000 0.484 25 T N 1.457 116.024 114.554 0.021 0.000 2.868 25 T HA 0.277 4.626 4.350 -0.001 0.000 0.292 25 T C -1.796 172.932 174.700 0.047 0.000 1.028 25 T CA -1.426 60.697 62.100 0.038 0.000 1.059 25 T CB 0.848 69.740 68.868 0.040 0.000 0.991 25 T HN 0.468 nan 8.240 nan 0.000 0.531 26 P HA -0.078 nan 4.420 nan 0.000 0.215 26 P C 1.315 178.668 177.300 0.088 0.000 1.153 26 P CA 1.075 64.273 63.100 0.164 0.000 0.853 26 P CB 0.046 31.916 31.700 0.283 0.000 0.788 27 E N 0.031 120.303 120.200 0.119 0.000 2.049 27 E HA -0.216 4.134 4.350 -0.001 0.000 0.198 27 E C 1.994 178.529 176.600 -0.109 0.000 1.007 27 E CA 1.466 57.880 56.400 0.022 0.000 0.809 27 E CB -0.835 28.935 29.700 0.117 0.000 0.749 27 E HN 0.407 nan 8.360 nan 0.000 0.450 28 E N 0.033 120.204 120.200 -0.048 0.000 2.077 28 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 28 E C 2.007 178.532 176.600 -0.125 0.000 0.989 28 E CA 1.049 57.414 56.400 -0.058 0.000 0.800 28 E CB -0.171 29.517 29.700 -0.020 0.000 0.746 28 E HN 0.302 nan 8.360 nan 0.000 0.452 29 A N 1.179 123.917 122.820 -0.138 0.000 1.930 29 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 29 A C 2.344 179.740 177.584 -0.313 0.000 1.175 29 A CA 1.495 53.437 52.037 -0.159 0.000 0.627 29 A CB -0.519 18.431 19.000 -0.084 0.000 0.815 29 A HN 0.290 nan 8.150 nan 0.000 0.443 30 A N -0.354 122.140 122.820 -0.542 0.000 1.930 30 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 30 A C 1.930 178.783 177.584 -1.220 0.000 1.175 30 A CA 1.970 53.402 52.037 -1.007 0.000 0.627 30 A CB -0.414 17.534 19.000 -1.754 0.000 0.815 30 A HN 0.510 nan 8.150 nan 0.000 0.443 31 E N 0.546 120.324 120.200 -0.703 0.000 2.110 31 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 31 E C 1.803 178.323 176.600 -0.135 0.000 0.988 31 E CA 1.724 57.962 56.400 -0.270 0.000 0.804 31 E CB -0.264 29.439 29.700 0.004 0.000 0.745 31 E HN 0.727 nan 8.360 nan 0.000 0.458 32 E N -0.391 119.706 120.200 -0.170 0.000 2.150 32 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 32 E C 1.859 178.404 176.600 -0.091 0.000 0.985 32 E CA 0.894 57.241 56.400 -0.088 0.000 0.814 32 E CB -0.020 29.630 29.700 -0.082 0.000 0.752 32 E HN 0.335 nan 8.360 nan 0.000 0.466 33 L N -0.014 121.084 121.223 -0.209 0.000 2.446 33 L HA 0.064 4.404 4.340 -0.001 0.000 0.219 33 L C 0.504 177.343 176.870 -0.053 0.000 1.116 33 L CA -0.165 54.585 54.840 -0.149 0.000 0.844 33 L CB -0.037 41.902 42.059 -0.201 0.000 0.970 33 L HN 0.107 nan 8.230 nan 0.000 0.457 34 Y N 2.406 122.701 120.300 -0.009 0.000 2.712 34 Y HA 0.005 4.555 4.550 -0.000 0.000 0.333 34 Y C -1.518 174.433 175.900 0.086 0.000 1.225 34 Y CA -2.145 55.970 58.100 0.024 0.000 1.499 34 Y CB 0.023 38.523 38.460 0.067 0.000 1.288 34 Y HN -0.017 nan 8.280 nan 0.000 0.575 35 P HA -0.033 nan 4.420 nan 0.000 0.270 35 P C -0.844 176.597 177.300 0.234 0.000 1.242 35 P CA -0.259 62.949 63.100 0.180 0.000 0.768 35 P CB 0.592 32.366 31.700 0.122 0.000 0.820 36 K N 2.349 122.853 120.400 0.173 0.000 3.141 36 K HA 0.144 4.463 4.320 -0.001 0.000 0.248 36 K C -0.080 176.552 176.600 0.052 0.000 1.282 36 K CA -0.074 56.283 56.287 0.117 0.000 1.251 36 K CB -0.131 32.400 32.500 0.052 0.000 1.533 36 K HN 0.299 nan 8.250 nan 0.000 0.409 37 D N 1.858 122.307 120.400 0.082 0.000 2.587 37 D HA -0.010 4.630 4.640 -0.001 0.000 0.233 37 D C 0.358 176.684 176.300 0.044 0.000 1.213 37 D CA -0.054 53.975 54.000 0.049 0.000 0.827 37 D CB 0.343 41.174 40.800 0.052 0.000 1.006 37 D HN 0.435 nan 8.370 nan 0.000 0.490 38 E N -0.891 119.326 120.200 0.028 0.000 4.931 38 E HA -0.319 4.031 4.350 -0.001 0.000 0.176 38 E C 1.272 177.901 176.600 0.049 0.000 1.336 38 E CA 2.350 58.752 56.400 0.004 0.000 2.234 38 E CB -1.196 28.494 29.700 -0.016 0.000 1.887 38 E HN 0.487 nan 8.360 nan 0.000 0.354 39 L N -0.688 120.563 121.223 0.047 0.000 2.253 39 L HA 0.271 4.611 4.340 -0.001 0.000 0.205 39 L C 2.514 179.413 176.870 0.049 0.000 1.078 39 L CA 0.767 55.632 54.840 0.043 0.000 0.805 39 L CB -0.266 41.811 42.059 0.029 0.000 0.963 39 L HN 0.100 nan 8.230 nan 0.000 0.459 40 I N -0.529 120.075 120.570 0.057 0.000 2.353 40 I HA -0.263 3.907 4.170 -0.001 0.000 0.248 40 I C 2.680 178.818 176.117 0.035 0.000 1.119 40 I CA 1.324 62.651 61.300 0.045 0.000 1.417 40 I CB -0.311 37.719 38.000 0.051 0.000 1.078 40 I HN 0.153 nan 8.210 nan 0.000 0.421 41 Y N 2.968 123.228 120.300 -0.066 0.000 2.102 41 Y HA -0.241 4.308 4.550 -0.001 0.000 0.280 41 Y C -0.590 175.188 175.900 -0.204 0.000 1.178 41 Y CA 2.155 60.172 58.100 -0.139 0.000 1.146 41 Y CB -1.559 36.834 38.460 -0.112 0.000 0.968 41 Y HN 0.152 nan 8.280 nan 0.000 0.504 42 P HA -0.092 nan 4.420 nan 0.000 0.221 42 P C 1.425 178.614 177.300 -0.186 0.000 1.150 42 P CA 1.731 64.746 63.100 -0.141 0.000 0.800 42 P CB -0.085 31.612 31.700 -0.006 0.000 0.787 43 I N -0.379 120.113 120.570 -0.129 0.000 2.233 43 I HA -0.175 3.995 4.170 -0.001 0.000 0.243 43 I C 2.422 178.472 176.117 -0.113 0.000 1.093 43 I CA 1.340 62.584 61.300 -0.092 0.000 1.380 43 I CB -1.022 36.954 38.000 -0.039 0.000 1.067 43 I HN -0.113 nan 8.210 nan 0.000 0.413 44 A N 1.141 123.867 122.820 -0.157 0.000 1.908 44 A HA -0.284 4.036 4.320 -0.001 0.000 0.218 44 A C 2.378 179.862 177.584 -0.166 0.000 1.181 44 A CA 2.232 54.199 52.037 -0.118 0.000 0.627 44 A CB -0.607 18.337 19.000 -0.092 0.000 0.818 44 A HN 0.417 nan 8.150 nan 0.000 0.445 45 K N -0.359 119.693 120.400 -0.580 0.000 2.211 45 K HA 0.042 4.362 4.320 -0.001 0.000 0.203 45 K C 1.920 178.467 176.600 -0.087 0.000 1.050 45 K CA 1.187 57.161 56.287 -0.521 0.000 0.945 45 K CB -0.285 31.634 32.500 -0.968 0.000 0.732 45 K HN 0.339 nan 8.250 nan 0.000 0.451 46 A N 0.814 123.568 122.820 -0.110 0.000 1.930 46 A HA -0.008 4.312 4.320 -0.001 0.000 0.215 46 A C 1.976 179.561 177.584 0.002 0.000 1.176 46 A CA 0.879 52.891 52.037 -0.042 0.000 0.632 46 A CB -0.370 18.591 19.000 -0.064 0.000 0.819 46 A HN 0.295 nan 8.150 nan 0.000 0.445 47 I N -1.474 119.108 120.570 0.020 0.000 2.127 47 I HA -0.261 3.909 4.170 -0.001 0.000 0.241 47 I C 2.258 178.432 176.117 0.096 0.000 1.075 47 I CA 1.730 63.060 61.300 0.050 0.000 1.334 47 I CB -0.344 37.694 38.000 0.062 0.000 1.040 47 I HN 0.474 nan 8.210 nan 0.000 0.405 48 F N 1.523 121.500 119.950 0.044 0.000 2.161 48 F HA -0.231 4.296 4.527 -0.001 0.000 0.300 48 F C 2.262 178.089 175.800 0.044 0.000 1.089 48 F CA 1.774 59.819 58.000 0.075 0.000 1.282 48 F CB -0.237 38.869 39.000 0.176 0.000 1.010 48 F HN 0.101 nan 8.300 nan 0.000 0.485 49 E N -0.394 119.792 120.200 -0.024 0.000 2.489 49 E HA 0.133 4.483 4.350 -0.001 0.000 0.193 49 E C 1.483 178.008 176.600 -0.124 0.000 1.057 49 E CA 0.416 56.745 56.400 -0.120 0.000 0.866 49 E CB -0.220 29.497 29.700 0.028 0.000 0.916 49 E HN 0.533 nan 8.360 nan 0.000 0.500 50 G N 2.617 111.357 108.800 -0.100 0.000 2.203 50 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.263 50 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.263 50 G C 0.072 174.939 174.900 -0.056 0.000 1.012 50 G CA 0.571 45.623 45.100 -0.079 0.000 0.749 50 G HN 0.244 nan 8.290 nan 0.000 0.512 51 E N 0.918 121.091 120.200 -0.045 0.000 1.998 51 E HA 0.355 4.705 4.350 -0.001 0.000 0.257 51 E C 1.788 178.361 176.600 -0.044 0.000 1.038 51 E CA 0.045 56.421 56.400 -0.040 0.000 0.869 51 E CB 0.296 29.976 29.700 -0.033 0.000 1.135 51 E HN 0.448 nan 8.360 nan 0.000 0.430 52 E N 2.962 123.135 120.200 -0.045 0.000 2.118 52 E HA -0.269 4.081 4.350 -0.001 0.000 0.195 52 E C 0.316 176.873 176.600 -0.072 0.000 0.992 52 E CA 1.445 57.814 56.400 -0.052 0.000 0.804 52 E CB -0.034 29.641 29.700 -0.042 0.000 0.741 52 E HN 0.446 nan 8.360 nan 0.000 0.458 53 D N 1.443 121.804 120.400 -0.065 0.000 2.178 53 D HA -0.122 4.518 4.640 -0.001 0.000 0.201 53 D C 1.296 177.545 176.300 -0.084 0.000 0.980 53 D CA 1.485 55.439 54.000 -0.077 0.000 0.842 53 D CB -0.390 40.377 40.800 -0.055 0.000 0.948 53 D HN 0.277 nan 8.370 nan 0.000 0.472 54 D N -0.578 119.782 120.400 -0.067 0.000 2.277 54 D HA -0.047 4.592 4.640 -0.001 0.000 0.208 54 D C 2.109 178.363 176.300 -0.078 0.000 0.962 54 D CA 0.145 54.107 54.000 -0.064 0.000 0.865 54 D CB 0.133 40.904 40.800 -0.049 0.000 0.939 54 D HN 0.043 nan 8.370 nan 0.000 0.510 55 V N 0.056 119.920 119.914 -0.084 0.000 2.283 55 V HA -0.177 3.943 4.120 -0.001 0.000 0.243 55 V C 2.428 178.443 176.094 -0.130 0.000 1.039 55 V CA 1.007 63.256 62.300 -0.085 0.000 1.016 55 V CB -0.317 31.467 31.823 -0.065 0.000 0.650 55 V HN 0.083 nan 8.190 nan 0.000 0.449 56 V N 0.022 119.810 119.914 -0.209 0.000 2.261 56 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 56 V C 2.517 178.409 176.094 -0.336 0.000 1.047 56 V CA 2.339 64.385 62.300 -0.424 0.000 1.015 56 V CB -0.626 30.854 31.823 -0.572 0.000 0.642 56 V HN 0.665 nan 8.190 nan 0.000 0.446 57 E N 0.390 120.464 120.200 -0.210 0.000 2.118 57 E HA -0.206 4.143 4.350 -0.001 0.000 0.195 57 E C 2.200 178.756 176.600 -0.074 0.000 0.992 57 E CA 1.514 57.841 56.400 -0.121 0.000 0.804 57 E CB -0.345 29.305 29.700 -0.083 0.000 0.741 57 E HN 0.599 nan 8.360 nan 0.000 0.458 58 G N 1.040 109.797 108.800 -0.073 0.000 2.421 58 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.217 58 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.217 58 G C 1.619 176.505 174.900 -0.022 0.000 1.143 58 G CA 0.255 45.330 45.100 -0.042 0.000 0.784 58 G HN 0.193 nan 8.290 nan 0.000 0.541 59 L N -0.260 120.943 121.223 -0.033 0.000 2.109 59 L HA -0.077 4.262 4.340 -0.001 0.000 0.207 59 L C 3.158 180.071 176.870 0.071 0.000 1.086 59 L CA 0.901 55.757 54.840 0.026 0.000 0.760 59 L CB -0.377 41.714 42.059 0.053 0.000 0.910 59 L HN 0.275 nan 8.230 nan 0.000 0.437 60 Q N -0.221 119.611 119.800 0.054 0.000 2.077 60 Q HA -0.259 4.080 4.340 -0.001 0.000 0.206 60 Q C 2.280 178.318 176.000 0.063 0.000 0.989 60 Q CA 1.909 57.771 55.803 0.098 0.000 0.853 60 Q CB -0.338 28.438 28.738 0.064 0.000 0.907 60 Q HN 0.570 nan 8.270 nan 0.000 0.418 61 A N 0.361 123.201 122.820 0.034 0.000 2.172 61 A HA 0.016 4.336 4.320 -0.001 0.000 0.216 61 A C 2.053 179.654 177.584 0.029 0.000 1.154 61 A CA 1.313 53.365 52.037 0.026 0.000 0.701 61 A CB -0.356 18.653 19.000 0.016 0.000 0.789 61 A HN 0.399 nan 8.150 nan 0.000 0.465 62 A N 0.315 123.156 122.820 0.036 0.000 1.943 62 A HA 0.125 4.445 4.320 -0.001 0.000 0.213 62 A C 1.874 179.480 177.584 0.036 0.000 1.181 62 A CA 1.014 53.072 52.037 0.034 0.000 0.653 62 A CB -0.325 18.696 19.000 0.035 0.000 0.833 62 A HN 0.546 nan 8.150 nan 0.000 0.451 63 I N -1.283 119.315 120.570 0.047 0.000 2.830 63 I HA -0.072 4.098 4.170 -0.001 0.000 0.263 63 I C 1.704 177.839 176.117 0.030 0.000 1.230 63 I CA 1.052 62.375 61.300 0.038 0.000 1.480 63 I CB -1.102 36.924 38.000 0.043 0.000 1.095 63 I HN 0.367 nan 8.210 nan 0.000 0.455 64 E N 1.967 122.186 120.200 0.032 0.000 2.038 64 E HA 0.050 4.400 4.350 -0.001 0.000 0.190 64 E C 2.261 178.872 176.600 0.018 0.000 0.967 64 E CA 1.057 57.472 56.400 0.024 0.000 0.816 64 E CB 0.066 29.782 29.700 0.026 0.000 0.784 64 E HN 0.475 nan 8.360 nan 0.000 0.456 65 A N 0.770 123.601 122.820 0.018 0.000 2.206 65 A HA 0.157 4.476 4.320 -0.001 0.000 0.211 65 A C 1.078 178.670 177.584 0.014 0.000 1.158 65 A CA 1.156 53.201 52.037 0.014 0.000 0.761 65 A CB 0.030 19.037 19.000 0.013 0.000 0.801 65 A HN 0.292 nan 8.150 nan 0.000 0.473 66 G N -1.356 107.454 108.800 0.016 0.000 3.253 66 G HA2 0.568 4.528 3.960 -0.001 0.000 0.175 66 G HA3 0.568 4.528 3.960 -0.001 0.000 0.175 66 G C -0.102 174.807 174.900 0.015 0.000 1.098 66 G CA -0.015 45.094 45.100 0.015 0.000 0.790 66 G HN 0.208 nan 8.290 nan 0.000 0.648 67 K N -1.574 118.835 120.400 0.015 0.000 1.730 67 K HA 0.378 4.698 4.320 -0.001 0.000 0.299 67 K C -1.336 175.273 176.600 0.015 0.000 0.885 67 K CA -0.417 55.878 56.287 0.013 0.000 0.489 67 K CB 1.007 33.513 32.500 0.009 0.000 3.192 67 K HN 0.355 nan 8.250 nan 0.000 1.133 68 D N 1.779 122.185 120.400 0.011 0.000 3.515 68 D HA -0.084 4.556 4.640 -0.001 0.000 0.247 68 D C -2.186 174.121 176.300 0.013 0.000 1.084 68 D CA 0.279 54.286 54.000 0.011 0.000 1.030 68 D CB -0.387 40.422 40.800 0.015 0.000 0.946 68 D HN 0.239 nan 8.370 nan 0.000 0.420 69 P HA -0.001 nan 4.420 nan 0.000 0.225 69 P C 1.319 178.619 177.300 0.001 0.000 1.156 69 P CA 0.483 63.581 63.100 -0.002 0.000 0.787 69 P CB 0.579 32.268 31.700 -0.019 0.000 0.802 70 I N -1.123 119.448 120.570 0.002 0.000 4.327 70 I HA 0.115 4.284 4.170 -0.001 0.000 0.331 70 I C 0.580 176.701 176.117 0.006 0.000 1.348 70 I CA 0.426 61.728 61.300 0.002 0.000 1.152 70 I CB 0.201 38.199 38.000 -0.004 0.000 1.151 70 I HN -0.338 nan 8.210 nan 0.000 0.410 71 D N 0.119 120.524 120.400 0.009 0.000 2.271 71 D HA 0.060 4.699 4.640 -0.001 0.000 0.206 71 D C 2.049 178.357 176.300 0.015 0.000 0.967 71 D CA 0.761 54.767 54.000 0.009 0.000 0.867 71 D CB 0.047 40.852 40.800 0.009 0.000 0.960 71 D HN 0.222 nan 8.370 nan 0.000 0.509 72 L N 0.518 121.754 121.223 0.021 0.000 2.362 72 L HA -0.044 4.296 4.340 -0.001 0.000 0.219 72 L C 1.901 178.787 176.870 0.027 0.000 1.134 72 L CA 0.381 55.238 54.840 0.027 0.000 0.807 72 L CB -0.214 41.867 42.059 0.038 0.000 0.927 72 L HN 0.096 nan 8.230 nan 0.000 0.447 73 I N -0.274 120.310 120.570 0.023 0.000 2.142 73 I HA -0.309 3.861 4.170 -0.001 0.000 0.240 73 I C 2.025 178.149 176.117 0.013 0.000 1.078 73 I CA 1.429 62.741 61.300 0.020 0.000 1.343 73 I CB -0.314 37.695 38.000 0.014 0.000 1.046 73 I HN 0.239 nan 8.210 nan 0.000 0.405 74 D N 0.431 120.836 120.400 0.007 0.000 2.162 74 D HA -0.123 4.517 4.640 -0.001 0.000 0.203 74 D C 1.747 178.053 176.300 0.011 0.000 0.967 74 D CA 1.099 55.100 54.000 0.003 0.000 0.840 74 D CB -0.244 40.554 40.800 -0.004 0.000 0.972 74 D HN 0.289 nan 8.370 nan 0.000 0.482 75 D N -0.217 120.192 120.400 0.016 0.000 2.213 75 D HA 0.057 4.697 4.640 -0.001 0.000 0.205 75 D C 1.650 177.965 176.300 0.026 0.000 0.961 75 D CA 0.872 54.884 54.000 0.020 0.000 0.853 75 D CB 0.227 41.039 40.800 0.020 0.000 0.967 75 D HN 0.147 nan 8.370 nan 0.000 0.496 76 A N -0.246 122.589 122.820 0.025 0.000 2.011 76 A HA 0.206 4.525 4.320 -0.001 0.000 0.204 76 A C 2.085 179.684 177.584 0.025 0.000 1.520 76 A CA -0.086 51.966 52.037 0.024 0.000 0.819 76 A CB -0.502 18.510 19.000 0.021 0.000 1.087 76 A HN 0.060 nan 8.150 nan 0.000 0.526 77 L N -0.356 120.882 121.223 0.025 0.000 2.027 77 L HA -0.148 4.192 4.340 -0.001 0.000 0.206 77 L C 2.692 179.580 176.870 0.030 0.000 1.074 77 L CA 1.079 55.935 54.840 0.026 0.000 0.745 77 L CB -0.546 41.529 42.059 0.026 0.000 0.898 77 L HN 0.279 nan 8.230 nan 0.000 0.433 78 M N -0.525 119.090 119.600 0.024 0.000 2.175 78 M HA -0.118 4.362 4.480 -0.001 0.000 0.264 78 M C 2.330 178.650 176.300 0.034 0.000 1.063 78 M CA 1.355 56.669 55.300 0.022 0.000 1.119 78 M CB -0.948 31.656 32.600 0.007 0.000 1.377 78 M HN 0.088 nan 8.290 nan 0.000 0.415 79 V N -0.231 119.706 119.914 0.038 0.000 2.453 79 V HA -0.106 4.014 4.120 -0.001 0.000 0.247 79 V C 2.569 178.706 176.094 0.071 0.000 1.048 79 V CA 1.854 64.183 62.300 0.049 0.000 1.049 79 V CB -1.485 30.367 31.823 0.049 0.000 0.672 79 V HN 0.531 nan 8.190 nan 0.000 0.457 80 G N -0.847 107.998 108.800 0.074 0.000 2.422 80 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 80 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 80 G C 1.530 176.500 174.900 0.117 0.000 1.140 80 G CA 1.000 46.164 45.100 0.107 0.000 0.775 80 G HN 0.398 nan 8.290 nan 0.000 0.545 81 M N 1.436 121.085 119.600 0.082 0.000 2.288 81 M HA 0.238 4.718 4.480 -0.001 0.000 0.266 81 M C 2.468 178.815 176.300 0.079 0.000 1.072 81 M CA 1.302 56.647 55.300 0.076 0.000 1.132 81 M CB -0.579 32.052 32.600 0.050 0.000 1.386 81 M HN 0.117 nan 8.290 nan 0.000 0.432 82 G N -0.998 107.844 108.800 0.069 0.000 2.432 82 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.219 82 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.219 82 G C 1.429 176.373 174.900 0.073 0.000 1.135 82 G CA 1.085 46.224 45.100 0.065 0.000 0.767 82 G HN 0.386 nan 8.290 nan 0.000 0.550 83 V N 0.427 120.389 119.914 0.079 0.000 2.307 83 V HA -0.159 3.961 4.120 -0.001 0.000 0.245 83 V C 3.003 179.164 176.094 0.111 0.000 1.045 83 V CA 1.466 63.804 62.300 0.063 0.000 1.024 83 V CB -0.301 31.547 31.823 0.041 0.000 0.651 83 V HN 0.253 nan 8.190 nan 0.000 0.449 84 V N -0.024 119.990 119.914 0.167 0.000 2.407 84 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 84 V C 2.139 178.337 176.094 0.173 0.000 1.055 84 V CA 2.151 64.577 62.300 0.209 0.000 1.049 84 V CB -0.507 31.419 31.823 0.172 0.000 0.662 84 V HN 0.462 nan 8.190 nan 0.000 0.455 85 I N -0.218 120.435 120.570 0.138 0.000 2.252 85 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 85 I C 2.632 178.856 176.117 0.178 0.000 1.102 85 I CA 1.513 62.911 61.300 0.163 0.000 1.385 85 I CB -0.442 37.632 38.000 0.122 0.000 1.064 85 I HN 0.202 nan 8.210 nan 0.000 0.414 86 R N 1.685 122.258 120.500 0.122 0.000 2.082 86 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 86 R C 2.183 178.541 176.300 0.097 0.000 1.136 86 R CA 1.873 58.025 56.100 0.086 0.000 0.935 86 R CB -0.737 29.594 30.300 0.051 0.000 0.842 86 R HN 0.258 nan 8.270 nan 0.000 0.430 87 L N -0.454 120.843 121.223 0.123 0.000 2.127 87 L HA -0.196 4.144 4.340 -0.001 0.000 0.211 87 L C 2.307 179.291 176.870 0.190 0.000 1.089 87 L CA 1.334 56.259 54.840 0.142 0.000 0.757 87 L CB -0.609 41.560 42.059 0.184 0.000 0.899 87 L HN 0.315 nan 8.230 nan 0.000 0.434 88 Y N 1.100 121.447 120.300 0.079 0.000 2.163 88 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 88 Y C 2.376 178.289 175.900 0.021 0.000 1.136 88 Y CA 1.490 59.623 58.100 0.055 0.000 1.147 88 Y CB -0.292 38.196 38.460 0.047 0.000 0.987 88 Y HN 0.213 nan 8.280 nan 0.000 0.509 89 D N 0.106 120.489 120.400 -0.029 0.000 2.144 89 D HA -0.176 4.463 4.640 -0.001 0.000 0.199 89 D C 1.625 177.862 176.300 -0.105 0.000 0.984 89 D CA 1.630 55.559 54.000 -0.118 0.000 0.834 89 D CB -0.117 40.675 40.800 -0.014 0.000 0.955 89 D HN 0.601 nan 8.370 nan 0.000 0.465 90 E N -0.281 119.896 120.200 -0.038 0.000 2.482 90 E HA 0.093 4.443 4.350 -0.001 0.000 0.196 90 E C 1.257 177.841 176.600 -0.026 0.000 1.047 90 E CA 0.341 56.727 56.400 -0.023 0.000 0.869 90 E CB 0.214 29.919 29.700 0.010 0.000 0.836 90 E HN 0.280 nan 8.360 nan 0.000 0.520 91 G N 1.302 110.068 108.800 -0.058 0.000 2.148 91 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.254 91 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.254 91 G C 1.064 176.035 174.900 0.117 0.000 0.981 91 G CA 0.552 45.624 45.100 -0.046 0.000 0.670 91 G HN 0.397 nan 8.290 nan 0.000 0.528 92 V N -0.995 119.007 119.914 0.146 0.000 3.052 92 V HA 0.550 4.670 4.120 -0.001 0.000 0.254 92 V C 1.358 177.614 176.094 0.269 0.000 1.100 92 V CA 1.323 63.736 62.300 0.187 0.000 1.112 92 V CB -0.287 31.610 31.823 0.124 0.000 0.738 92 V HN 1.065 nan 8.190 nan 0.000 0.469 93 I N -3.880 116.884 120.570 0.324 0.000 3.023 93 I HA 0.692 4.862 4.170 -0.001 0.000 0.312 93 I C -0.519 175.968 176.117 0.617 0.000 1.056 93 I CA -0.970 60.565 61.300 0.392 0.000 1.033 93 I CB 1.786 39.948 38.000 0.270 0.000 1.233 93 I HN -0.037 nan 8.210 nan 0.000 0.462 94 F N 1.159 121.212 119.950 0.171 0.000 2.518 94 F HA 0.469 4.996 4.527 -0.001 0.000 0.338 94 F C 1.135 177.011 175.800 0.126 0.000 1.065 94 F CA -1.046 57.082 58.000 0.213 0.000 1.012 94 F CB 0.899 39.965 39.000 0.111 0.000 1.297 94 F HN 0.473 nan 8.300 nan 0.000 0.489 95 L N 1.592 122.968 121.223 0.255 0.000 1.978 95 L HA -0.210 4.130 4.340 -0.001 0.000 0.218 95 L C -0.804 176.031 176.870 -0.058 0.000 1.075 95 L CA 2.297 57.098 54.840 -0.065 0.000 0.767 95 L CB -1.139 40.930 42.059 0.016 0.000 0.890 95 L HN 0.404 nan 8.230 nan 0.000 0.434 96 P HA -0.168 nan 4.420 nan 0.000 0.216 96 P C 1.071 178.344 177.300 -0.046 0.000 1.157 96 P CA 1.564 64.662 63.100 -0.004 0.000 0.880 96 P CB -0.232 31.481 31.700 0.023 0.000 0.791 97 N N -0.507 118.170 118.700 -0.039 0.000 2.036 97 N HA -0.132 4.607 4.740 -0.001 0.000 0.195 97 N C 1.783 177.220 175.510 -0.122 0.000 1.037 97 N CA 1.362 54.349 53.050 -0.104 0.000 0.855 97 N CB -1.264 37.169 38.487 -0.090 0.000 1.033 97 N HN 0.027 nan 8.380 nan 0.000 0.423 98 V N 2.027 121.863 119.914 -0.131 0.000 2.332 98 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 98 V C 2.469 178.487 176.094 -0.127 0.000 1.055 98 V CA 1.376 63.575 62.300 -0.168 0.000 1.038 98 V CB -0.366 31.233 31.823 -0.375 0.000 0.651 98 V HN 0.288 nan 8.190 nan 0.000 0.450 99 M N -1.624 117.907 119.600 -0.115 0.000 2.200 99 M HA -0.071 4.409 4.480 -0.001 0.000 0.265 99 M C 2.201 178.463 176.300 -0.062 0.000 1.066 99 M CA 1.709 56.962 55.300 -0.079 0.000 1.127 99 M CB -0.878 31.684 32.600 -0.063 0.000 1.379 99 M HN 0.314 nan 8.290 nan 0.000 0.420 100 M N -0.306 119.251 119.600 -0.071 0.000 2.159 100 M HA -0.170 4.310 4.480 -0.001 0.000 0.263 100 M C 2.281 178.541 176.300 -0.066 0.000 1.063 100 M CA 1.472 56.730 55.300 -0.069 0.000 1.110 100 M CB -0.263 32.285 32.600 -0.087 0.000 1.374 100 M HN 0.182 nan 8.290 nan 0.000 0.411 101 S N 0.366 116.022 115.700 -0.075 0.000 2.355 101 S HA -0.074 4.396 4.470 -0.001 0.000 0.222 101 S C 2.083 176.667 174.600 -0.026 0.000 1.031 101 S CA 1.307 59.478 58.200 -0.049 0.000 0.993 101 S CB -0.438 62.739 63.200 -0.038 0.000 0.859 101 S HN 0.570 nan 8.310 nan 0.000 0.453 102 A N 1.862 124.664 122.820 -0.031 0.000 1.933 102 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 102 A C 1.791 179.367 177.584 -0.012 0.000 1.175 102 A CA 1.813 53.840 52.037 -0.017 0.000 0.628 102 A CB -0.715 18.270 19.000 -0.024 0.000 0.814 102 A HN 0.352 nan 8.150 nan 0.000 0.444 103 D N 0.072 120.460 120.400 -0.020 0.000 2.084 103 D HA -0.055 4.585 4.640 -0.001 0.000 0.194 103 D C 2.275 178.567 176.300 -0.013 0.000 0.990 103 D CA 1.755 55.746 54.000 -0.016 0.000 0.826 103 D CB -0.495 40.292 40.800 -0.022 0.000 0.971 103 D HN 0.396 nan 8.370 nan 0.000 0.453 104 A N 0.711 123.518 122.820 -0.020 0.000 1.972 104 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 104 A C 2.111 179.689 177.584 -0.011 0.000 1.169 104 A CA 1.562 53.586 52.037 -0.021 0.000 0.635 104 A CB -0.589 18.394 19.000 -0.028 0.000 0.810 104 A HN 0.263 nan 8.150 nan 0.000 0.446 105 M N -0.782 118.817 119.600 -0.002 0.000 2.123 105 M HA -0.005 4.474 4.480 -0.001 0.000 0.263 105 M C 1.940 178.250 176.300 0.017 0.000 1.069 105 M CA 1.545 56.851 55.300 0.010 0.000 1.133 105 M CB -0.284 32.325 32.600 0.015 0.000 1.356 105 M HN 0.390 nan 8.290 nan 0.000 0.415 106 L N 0.405 121.637 121.223 0.014 0.000 2.261 106 L HA -0.223 4.117 4.340 -0.001 0.000 0.216 106 L C 2.241 179.128 176.870 0.028 0.000 1.114 106 L CA 1.388 56.241 54.840 0.021 0.000 0.777 106 L CB -0.378 41.690 42.059 0.016 0.000 0.910 106 L HN 0.467 nan 8.230 nan 0.000 0.440 107 E N -0.581 119.632 120.200 0.022 0.000 2.158 107 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 107 E C 2.120 178.752 176.600 0.053 0.000 0.982 107 E CA 0.846 57.264 56.400 0.029 0.000 0.823 107 E CB -0.020 29.682 29.700 0.003 0.000 0.766 107 E HN 0.433 nan 8.360 nan 0.000 0.468 108 G N 0.949 109.772 108.800 0.038 0.000 2.408 108 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 108 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 108 G C 1.540 176.506 174.900 0.109 0.000 1.150 108 G CA 0.691 45.830 45.100 0.063 0.000 0.776 108 G HN 0.220 nan 8.290 nan 0.000 0.542 109 I N 1.364 121.978 120.570 0.072 0.000 2.252 109 I HA -0.131 4.039 4.170 -0.001 0.000 0.245 109 I C 2.885 179.041 176.117 0.066 0.000 1.102 109 I CA 1.546 62.882 61.300 0.061 0.000 1.385 109 I CB -0.305 37.718 38.000 0.038 0.000 1.064 109 I HN 0.440 nan 8.210 nan 0.000 0.414 110 E N 0.521 120.764 120.200 0.072 0.000 2.338 110 E HA -0.280 4.069 4.350 -0.001 0.000 0.197 110 E C 2.039 178.694 176.600 0.093 0.000 1.007 110 E CA 1.153 57.592 56.400 0.065 0.000 0.849 110 E CB -0.445 29.290 29.700 0.058 0.000 0.774 110 E HN 0.596 nan 8.360 nan 0.000 0.506 111 Y N 0.448 120.748 120.300 0.000 0.000 2.475 111 Y HA 0.052 4.601 4.550 -0.001 0.000 0.289 111 Y C 1.747 177.647 175.900 0.000 0.000 1.121 111 Y CA 0.503 58.603 58.100 -0.000 0.000 1.257 111 Y CB 0.131 38.591 38.460 -0.001 0.000 1.026 111 Y HN 0.154 nan 8.280 nan 0.000 0.555 112 C N 0.288 119.615 119.300 0.045 0.000 2.563 112 C HA 0.029 4.489 4.460 -0.001 0.000 0.268 112 C C 2.343 177.302 174.990 -0.051 0.000 1.365 112 C CA 0.283 59.290 59.018 -0.019 0.000 1.754 112 C CB -0.678 27.083 27.740 0.035 0.000 1.932 112 C HN 0.413 nan 8.230 nan 0.000 0.536 113 K N 1.006 121.383 120.400 -0.039 0.000 2.296 113 K HA -0.060 4.260 4.320 -0.001 0.000 0.200 113 K C 1.546 178.104 176.600 -0.070 0.000 1.048 113 K CA 0.873 57.137 56.287 -0.038 0.000 0.966 113 K CB -0.073 32.419 32.500 -0.014 0.000 0.754 113 K HN 0.612 nan 8.250 nan 0.000 0.466 114 E N 0.428 120.552 120.200 -0.127 0.000 2.435 114 E HA -0.003 4.346 4.350 -0.001 0.000 0.195 114 E C 0.732 177.230 176.600 -0.170 0.000 1.029 114 E CA 0.332 56.638 56.400 -0.157 0.000 0.865 114 E CB 0.217 29.783 29.700 -0.224 0.000 0.833 114 E HN 0.282 nan 8.360 nan 0.000 0.510 115 N N 0.349 118.944 118.700 -0.176 0.000 2.234 115 N HA 0.027 4.767 4.740 -0.001 0.000 0.227 115 N C 0.950 176.414 175.510 -0.077 0.000 1.151 115 N CA 0.071 53.041 53.050 -0.133 0.000 0.865 115 N CB 0.927 39.322 38.487 -0.154 0.000 1.066 115 N HN 0.030 nan 8.380 nan 0.000 0.515 116 S N 0.363 116.025 115.700 -0.065 0.000 2.310 116 S HA 0.180 4.650 4.470 -0.001 0.000 0.176 116 S C 1.687 176.268 174.600 -0.031 0.000 1.002 116 S CA 1.035 59.211 58.200 -0.040 0.000 1.105 116 S CB -0.840 62.341 63.200 -0.032 0.000 0.852 116 S HN 0.230 nan 8.310 nan 0.000 0.475 117 G N 1.105 109.889 108.800 -0.027 0.000 2.200 117 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.268 117 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.268 117 G C 0.754 175.645 174.900 -0.015 0.000 0.986 117 G CA 0.802 45.890 45.100 -0.020 0.000 0.677 117 G HN 1.412 nan 8.290 nan 0.000 0.532 118 A N -1.696 121.116 122.820 -0.015 0.000 2.138 118 A HA 0.596 4.916 4.320 -0.001 0.000 0.203 118 A C 1.137 178.716 177.584 -0.008 0.000 1.286 118 A CA 1.592 53.623 52.037 -0.010 0.000 0.929 118 A CB 0.386 19.380 19.000 -0.010 0.000 0.975 118 A HN 1.882 nan 8.150 nan 0.000 0.480 119 T N 0.938 115.487 114.554 -0.009 0.000 0.618 119 T HA -0.053 4.297 4.350 -0.001 0.000 0.766 119 T C -2.916 171.782 174.700 -0.003 0.000 0.991 119 T CA -0.043 62.054 62.100 -0.005 0.000 4.037 119 T CB -1.438 67.428 68.868 -0.003 0.000 2.281 119 T HN 0.343 nan 8.240 nan 0.000 0.395 120 P HA 0.542 nan 4.420 nan 0.000 0.272 120 P C -0.318 176.982 177.300 -0.001 0.000 1.223 120 P CA -0.384 62.715 63.100 -0.001 0.000 0.784 120 P CB 0.621 32.322 31.700 0.002 0.000 0.923 121 K N 0.571 120.968 120.400 -0.004 0.000 2.270 121 K HA 0.561 4.880 4.320 -0.001 0.000 0.255 121 K C 0.199 176.790 176.600 -0.015 0.000 0.936 121 K CA -0.586 55.697 56.287 -0.005 0.000 0.809 121 K CB 1.489 33.985 32.500 -0.006 0.000 1.131 121 K HN 0.474 nan 8.250 nan 0.000 0.427 122 T N -1.568 112.978 114.554 -0.013 0.000 2.922 122 T HA 0.308 4.657 4.350 -0.001 0.000 0.281 122 T C 0.774 175.437 174.700 -0.062 0.000 1.005 122 T CA -0.986 61.091 62.100 -0.038 0.000 0.982 122 T CB 1.025 69.889 68.868 -0.006 0.000 1.158 122 T HN 0.364 nan 8.240 nan 0.000 0.566 123 K N 0.266 120.566 120.400 -0.167 0.000 2.555 123 K HA 0.285 4.605 4.320 -0.001 0.000 0.193 123 K C 0.909 177.533 176.600 0.040 0.000 1.032 123 K CA 0.523 56.691 56.287 -0.198 0.000 1.004 123 K CB -0.515 31.622 32.500 -0.605 0.000 0.804 123 K HN 0.951 nan 8.250 nan 0.000 0.496 124 G N 0.242 109.114 108.800 0.121 0.000 2.375 124 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.663 124 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.663 124 G C -0.775 174.255 174.900 0.218 0.000 1.391 124 G CA -1.102 44.102 45.100 0.175 0.000 0.949 124 G HN -0.062 nan 8.290 nan 0.000 0.646 125 T N 0.102 114.727 114.554 0.117 0.000 2.910 125 T HA 0.583 4.933 4.350 -0.001 0.000 0.293 125 T C 0.250 174.976 174.700 0.044 0.000 1.015 125 T CA -0.085 62.064 62.100 0.081 0.000 1.094 125 T CB 1.419 70.313 68.868 0.044 0.000 0.968 125 T HN 1.108 nan 8.240 nan 0.000 0.521 126 V N 3.139 123.067 119.914 0.024 0.000 2.686 126 V HA 0.410 4.529 4.120 -0.001 0.000 0.306 126 V C -0.353 175.742 176.094 -0.000 0.000 1.065 126 V CA -0.913 61.373 62.300 -0.023 0.000 0.894 126 V CB 2.098 33.864 31.823 -0.094 0.000 1.004 126 V HN 0.666 nan 8.190 nan 0.000 0.424 127 V N 3.130 123.045 119.914 0.001 0.000 2.394 127 V HA 0.443 4.562 4.120 -0.001 0.000 0.282 127 V C -0.172 175.962 176.094 0.066 0.000 1.031 127 V CA -0.228 62.086 62.300 0.022 0.000 0.881 127 V CB 1.438 33.260 31.823 -0.002 0.000 0.982 127 V HN 1.026 nan 8.190 nan 0.000 0.451 128 C N 5.955 125.306 119.300 0.085 0.000 2.408 128 C HA 0.816 5.275 4.460 -0.001 0.000 0.321 128 C C -0.362 174.732 174.990 0.174 0.000 1.245 128 C CA -0.531 58.548 59.018 0.101 0.000 1.523 128 C CB 0.645 28.410 27.740 0.043 0.000 2.178 128 C HN 1.065 nan 8.230 nan 0.000 0.488 129 H N -0.247 118.858 119.070 0.058 0.000 3.016 129 H HA 0.746 5.301 4.556 -0.001 0.000 0.362 129 H C -1.890 173.512 175.328 0.123 0.000 1.233 129 H CA -0.668 55.425 56.048 0.076 0.000 1.124 129 H CB 0.866 30.669 29.762 0.067 0.000 1.850 129 H HN 0.340 nan 8.280 nan 0.000 0.549 130 V N 1.418 121.392 119.914 0.100 0.000 2.472 130 V HA 0.508 4.627 4.120 -0.001 0.000 0.290 130 V C 1.156 177.384 176.094 0.223 0.000 1.037 130 V CA -0.310 62.038 62.300 0.081 0.000 0.908 130 V CB 0.972 32.853 31.823 0.096 0.000 0.985 130 V HN 1.038 nan 8.190 nan 0.000 0.454 131 A N 3.703 126.661 122.820 0.229 0.000 2.536 131 A HA 0.234 4.554 4.320 -0.001 0.000 0.234 131 A C 0.544 178.243 177.584 0.192 0.000 1.076 131 A CA -0.153 52.061 52.037 0.295 0.000 0.769 131 A CB -0.069 19.011 19.000 0.133 0.000 1.020 131 A HN 1.038 nan 8.150 nan 0.000 0.508 132 E N 0.454 120.758 120.200 0.173 0.000 2.344 132 E HA 0.452 4.802 4.350 -0.001 0.000 0.270 132 E C 0.747 177.392 176.600 0.076 0.000 1.021 132 E CA -0.137 56.328 56.400 0.109 0.000 0.887 132 E CB 0.457 30.210 29.700 0.088 0.000 0.997 132 E HN 1.688 nan 8.360 nan 0.000 0.429 133 G N 2.535 111.372 108.800 0.061 0.000 2.201 133 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.212 133 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.212 133 G C -0.355 174.576 174.900 0.050 0.000 0.994 133 G CA 0.053 45.181 45.100 0.047 0.000 0.644 133 G HN 0.696 nan 8.290 nan 0.000 0.508 134 D N -0.183 120.257 120.400 0.066 0.000 2.362 134 D HA 0.638 5.277 4.640 -0.001 0.000 0.247 134 D C 0.605 176.945 176.300 0.067 0.000 1.050 134 D CA -0.315 53.743 54.000 0.096 0.000 0.839 134 D CB 2.198 43.065 40.800 0.112 0.000 1.283 134 D HN 0.036 nan 8.370 nan 0.000 0.477 135 V N 2.817 122.735 119.914 0.006 0.000 3.556 135 V HA 0.039 4.159 4.120 -0.001 0.000 0.287 135 V C -0.167 175.858 176.094 -0.114 0.000 1.422 135 V CA 0.013 62.265 62.300 -0.079 0.000 1.038 135 V CB -0.336 31.405 31.823 -0.137 0.000 0.850 135 V HN 0.526 nan 8.190 nan 0.000 0.437 136 H N 0.817 119.890 119.070 0.006 0.000 2.975 136 H HA 0.154 4.710 4.556 -0.001 0.000 0.303 136 H C 0.723 176.056 175.328 0.009 0.000 1.023 136 H CA 0.390 56.440 56.048 0.004 0.000 1.473 136 H CB 0.566 30.326 29.762 -0.004 0.000 1.498 136 H HN 0.102 nan 8.280 nan 0.000 0.549 137 D N 2.709 123.168 120.400 0.098 0.000 2.514 137 D HA 0.012 4.651 4.640 -0.001 0.000 0.249 137 D C 2.039 178.369 176.300 0.050 0.000 1.036 137 D CA 0.281 54.315 54.000 0.056 0.000 0.911 137 D CB 0.534 41.351 40.800 0.028 0.000 1.145 137 D HN 0.469 nan 8.370 nan 0.000 0.495 138 I N 1.426 122.028 120.570 0.055 0.000 2.208 138 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 138 I C 2.473 178.608 176.117 0.031 0.000 1.097 138 I CA 1.518 62.841 61.300 0.039 0.000 1.363 138 I CB -0.178 37.848 38.000 0.043 0.000 1.051 138 I HN 0.014 nan 8.210 nan 0.000 0.413 139 G N 0.442 109.263 108.800 0.036 0.000 2.402 139 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.216 139 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.216 139 G C 1.692 176.601 174.900 0.014 0.000 1.162 139 G CA 0.629 45.742 45.100 0.022 0.000 0.777 139 G HN 0.301 nan 8.290 nan 0.000 0.539 140 K N 0.624 121.036 120.400 0.020 0.000 2.032 140 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 140 K C 2.180 178.786 176.600 0.010 0.000 1.048 140 K CA 1.464 57.759 56.287 0.012 0.000 0.927 140 K CB -0.266 32.247 32.500 0.021 0.000 0.712 140 K HN 0.147 nan 8.250 nan 0.000 0.441 141 N N 1.093 119.801 118.700 0.014 0.000 2.289 141 N HA -0.136 4.603 4.740 -0.001 0.000 0.184 141 N C 1.876 177.385 175.510 -0.002 0.000 1.016 141 N CA 1.231 54.286 53.050 0.008 0.000 0.872 141 N CB -0.202 38.290 38.487 0.008 0.000 0.973 141 N HN 0.357 nan 8.380 nan 0.000 0.433 142 I N -0.072 120.497 120.570 -0.001 0.000 2.286 142 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 142 I C 2.084 178.199 176.117 -0.004 0.000 1.104 142 I CA 0.542 61.837 61.300 -0.008 0.000 1.397 142 I CB -0.324 37.680 38.000 0.007 0.000 1.072 142 I HN -0.132 nan 8.210 nan 0.000 0.417 143 V N 0.712 120.624 119.914 -0.004 0.000 2.332 143 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 143 V C 2.563 178.653 176.094 -0.006 0.000 1.055 143 V CA 2.466 64.758 62.300 -0.013 0.000 1.038 143 V CB -0.888 30.918 31.823 -0.028 0.000 0.651 143 V HN 0.464 nan 8.190 nan 0.000 0.450 144 T N 0.195 114.749 114.554 0.000 0.000 2.580 144 T HA -0.245 4.105 4.350 -0.001 0.000 0.265 144 T C 2.039 176.748 174.700 0.014 0.000 1.063 144 T CA 2.064 64.169 62.100 0.009 0.000 1.170 144 T CB -0.491 68.385 68.868 0.012 0.000 0.863 144 T HN 0.593 nan 8.240 nan 0.000 0.418 145 A N 1.475 124.296 122.820 0.003 0.000 1.865 145 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 145 A C 2.261 179.852 177.584 0.011 0.000 1.191 145 A CA 1.207 53.242 52.037 -0.002 0.000 0.623 145 A CB -0.913 18.068 19.000 -0.031 0.000 0.826 145 A HN 0.403 nan 8.150 nan 0.000 0.444 146 L N -0.906 120.323 121.223 0.010 0.000 2.191 146 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 146 L C 2.377 179.292 176.870 0.076 0.000 1.103 146 L CA 1.288 56.150 54.840 0.038 0.000 0.769 146 L CB -1.115 40.971 42.059 0.046 0.000 0.908 146 L HN 0.298 nan 8.230 nan 0.000 0.438 147 L N -0.491 120.774 121.223 0.071 0.000 2.023 147 L HA -0.123 4.216 4.340 -0.001 0.000 0.205 147 L C 2.727 179.716 176.870 0.198 0.000 1.073 147 L CA 1.545 56.462 54.840 0.128 0.000 0.745 147 L CB -0.739 41.348 42.059 0.046 0.000 0.900 147 L HN 0.171 nan 8.230 nan 0.000 0.435 148 R N -0.844 119.725 120.500 0.116 0.000 2.105 148 R HA -0.126 4.213 4.340 -0.001 0.000 0.239 148 R C 2.092 178.434 176.300 0.070 0.000 1.135 148 R CA 1.297 57.451 56.100 0.090 0.000 0.967 148 R CB -0.535 29.797 30.300 0.054 0.000 0.861 148 R HN 0.371 nan 8.270 nan 0.000 0.442 149 A N 0.733 123.592 122.820 0.066 0.000 2.119 149 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 149 A C 1.249 178.870 177.584 0.062 0.000 1.153 149 A CA 0.911 52.980 52.037 0.053 0.000 0.692 149 A CB -0.036 18.990 19.000 0.043 0.000 0.799 149 A HN 0.219 nan 8.150 nan 0.000 0.458 150 N N -0.743 118.017 118.700 0.099 0.000 2.321 150 N HA 0.233 4.973 4.740 -0.001 0.000 0.242 150 N C 0.836 176.294 175.510 -0.086 0.000 1.141 150 N CA 0.779 53.882 53.050 0.087 0.000 0.864 150 N CB 0.713 39.321 38.487 0.201 0.000 1.100 150 N HN 0.541 nan 8.380 nan 0.000 0.510 151 G N 0.369 109.103 108.800 -0.111 0.000 2.157 151 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.248 151 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.248 151 G C -0.343 174.353 174.900 -0.340 0.000 0.979 151 G CA -0.086 44.864 45.100 -0.250 0.000 0.650 151 G HN 0.373 nan 8.290 nan 0.000 0.529 152 Y N 0.608 120.916 120.300 0.014 0.000 2.352 152 Y HA 0.514 5.064 4.550 -0.001 0.000 0.326 152 Y C 0.697 176.603 175.900 0.011 0.000 1.166 152 Y CA -0.869 57.238 58.100 0.012 0.000 1.182 152 Y CB 1.059 39.525 38.460 0.009 0.000 1.216 152 Y HN 0.122 nan 8.280 nan 0.000 0.474 153 N N 2.291 121.102 118.700 0.186 0.000 2.414 153 N HA 0.306 5.046 4.740 -0.001 0.000 0.256 153 N C -1.794 173.776 175.510 0.100 0.000 1.029 153 N CA -0.052 53.062 53.050 0.108 0.000 0.948 153 N CB 0.843 39.374 38.487 0.074 0.000 1.102 153 N HN 0.398 nan 8.380 nan 0.000 0.496 154 V N 3.560 123.519 119.914 0.074 0.000 2.495 154 V HA 0.343 4.462 4.120 -0.001 0.000 0.298 154 V C -0.060 176.057 176.094 0.038 0.000 1.031 154 V CA -0.908 61.423 62.300 0.052 0.000 0.871 154 V CB 1.696 33.547 31.823 0.047 0.000 0.988 154 V HN 0.422 nan 8.190 nan 0.000 0.432 155 V N 4.140 124.073 119.914 0.031 0.000 2.357 155 V HA 0.392 4.512 4.120 -0.001 0.000 0.284 155 V C -0.225 175.889 176.094 0.033 0.000 1.018 155 V CA -0.358 61.958 62.300 0.027 0.000 0.841 155 V CB 1.533 33.368 31.823 0.019 0.000 0.991 155 V HN 0.974 nan 8.190 nan 0.000 0.437 156 D N 5.566 125.986 120.400 0.033 0.000 2.317 156 D HA 0.145 4.785 4.640 -0.001 0.000 0.252 156 D C 0.705 177.032 176.300 0.045 0.000 1.174 156 D CA -0.305 53.720 54.000 0.042 0.000 0.866 156 D CB 1.638 42.458 40.800 0.034 0.000 1.127 156 D HN 0.457 nan 8.370 nan 0.000 0.467 157 L N 3.252 124.515 121.223 0.067 0.000 2.558 157 L HA 0.138 4.478 4.340 -0.001 0.000 0.225 157 L C 1.582 178.492 176.870 0.068 0.000 1.128 157 L CA 0.760 55.639 54.840 0.064 0.000 0.868 157 L CB -0.776 41.332 42.059 0.082 0.000 1.006 157 L HN 0.766 nan 8.230 nan 0.000 0.454 158 G N 0.556 109.398 108.800 0.070 0.000 2.545 158 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.240 158 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.240 158 G C 0.606 175.551 174.900 0.076 0.000 1.172 158 G CA 0.215 45.350 45.100 0.059 0.000 0.949 158 G HN 0.203 nan 8.290 nan 0.000 0.574 159 R N -0.618 119.922 120.500 0.066 0.000 1.933 159 R HA 0.293 4.632 4.340 -0.001 0.000 0.167 159 R C 0.458 176.809 176.300 0.085 0.000 1.823 159 R CA 0.280 56.420 56.100 0.066 0.000 1.418 159 R CB -0.172 30.149 30.300 0.036 0.000 1.174 159 R HN 0.400 nan 8.270 nan 0.000 0.476 160 D N 1.940 122.379 120.400 0.064 0.000 2.688 160 D HA 0.068 4.708 4.640 -0.001 0.000 0.228 160 D C -1.039 175.307 176.300 0.077 0.000 1.116 160 D CA 0.026 54.067 54.000 0.068 0.000 1.023 160 D CB 0.150 40.975 40.800 0.041 0.000 1.100 160 D HN -0.111 nan 8.370 nan 0.000 0.487 161 V N 4.732 124.718 119.914 0.119 0.000 2.372 161 V HA 0.192 4.312 4.120 -0.001 0.000 0.261 161 V C -1.394 174.736 176.094 0.059 0.000 1.055 161 V CA -1.027 61.328 62.300 0.092 0.000 0.930 161 V CB 1.132 33.031 31.823 0.126 0.000 1.031 161 V HN 0.336 nan 8.190 nan 0.000 0.479 162 P HA 0.297 nan 4.420 nan 0.000 0.244 162 P C 0.742 178.033 177.300 -0.015 0.000 1.632 162 P CA 0.947 64.056 63.100 0.016 0.000 0.944 162 P CB 0.664 32.370 31.700 0.012 0.000 1.569 163 A N 0.473 123.258 122.820 -0.057 0.000 1.282 163 A HA -0.361 3.959 4.320 -0.001 0.000 0.220 163 A C 1.756 179.276 177.584 -0.108 0.000 0.471 163 A CA 1.684 53.665 52.037 -0.092 0.000 1.097 163 A CB -2.484 16.495 19.000 -0.035 0.000 1.470 163 A HN 0.298 nan 8.150 nan 0.000 0.723 164 E N 0.066 120.226 120.200 -0.067 0.000 2.160 164 E HA -0.106 4.244 4.350 -0.001 0.000 0.195 164 E C 1.770 178.327 176.600 -0.071 0.000 0.991 164 E CA 1.414 57.777 56.400 -0.061 0.000 0.810 164 E CB -0.185 29.493 29.700 -0.038 0.000 0.742 164 E HN 0.819 nan 8.360 nan 0.000 0.466 165 E N 0.117 120.274 120.200 -0.071 0.000 2.150 165 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 165 E C 1.820 178.356 176.600 -0.108 0.000 0.985 165 E CA 0.905 57.262 56.400 -0.070 0.000 0.814 165 E CB 0.209 29.878 29.700 -0.051 0.000 0.752 165 E HN 0.100 nan 8.360 nan 0.000 0.466 166 V N 1.662 121.472 119.914 -0.173 0.000 2.323 166 V HA -0.230 3.889 4.120 -0.001 0.000 0.244 166 V C 2.367 178.346 176.094 -0.192 0.000 1.041 166 V CA 1.164 63.312 62.300 -0.254 0.000 1.025 166 V CB -0.458 31.079 31.823 -0.477 0.000 0.656 166 V HN 0.438 nan 8.190 nan 0.000 0.451 167 L N 0.774 121.900 121.223 -0.162 0.000 1.990 167 L HA -0.249 4.091 4.340 -0.001 0.000 0.213 167 L C 2.552 179.367 176.870 -0.091 0.000 1.072 167 L CA 2.860 57.627 54.840 -0.122 0.000 0.755 167 L CB -1.050 40.953 42.059 -0.094 0.000 0.889 167 L HN 0.372 nan 8.230 nan 0.000 0.432 168 A N -0.424 122.350 122.820 -0.076 0.000 1.933 168 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 168 A C 2.433 179.984 177.584 -0.054 0.000 1.175 168 A CA 1.876 53.880 52.037 -0.056 0.000 0.628 168 A CB -0.760 18.213 19.000 -0.046 0.000 0.814 168 A HN 0.615 nan 8.150 nan 0.000 0.444 169 A N -0.664 122.116 122.820 -0.067 0.000 1.930 169 A HA 0.057 4.376 4.320 -0.001 0.000 0.217 169 A C 2.165 179.717 177.584 -0.055 0.000 1.175 169 A CA 1.629 53.633 52.037 -0.056 0.000 0.627 169 A CB -0.759 18.204 19.000 -0.061 0.000 0.815 169 A HN 0.392 nan 8.150 nan 0.000 0.443 170 V N -0.094 119.775 119.914 -0.075 0.000 2.515 170 V HA -0.277 3.842 4.120 -0.001 0.000 0.250 170 V C 2.510 178.574 176.094 -0.050 0.000 1.058 170 V CA 2.110 64.367 62.300 -0.070 0.000 1.064 170 V CB -0.876 30.886 31.823 -0.101 0.000 0.675 170 V HN 0.636 nan 8.190 nan 0.000 0.461 171 Q N -0.429 119.342 119.800 -0.048 0.000 2.172 171 Q HA -0.118 4.222 4.340 -0.001 0.000 0.200 171 Q C 2.217 178.202 176.000 -0.026 0.000 0.964 171 Q CA 0.894 56.676 55.803 -0.035 0.000 0.855 171 Q CB -0.039 28.678 28.738 -0.035 0.000 0.918 171 Q HN 0.463 nan 8.270 nan 0.000 0.444 172 K N 0.402 120.787 120.400 -0.026 0.000 2.186 172 K HA -0.019 4.301 4.320 -0.001 0.000 0.202 172 K C 1.390 177.983 176.600 -0.012 0.000 1.052 172 K CA 0.895 57.172 56.287 -0.017 0.000 0.965 172 K CB 0.317 32.807 32.500 -0.017 0.000 0.746 172 K HN 0.236 nan 8.250 nan 0.000 0.457 173 E N 0.563 120.755 120.200 -0.013 0.000 2.473 173 E HA 0.079 4.428 4.350 -0.001 0.000 0.204 173 E C -0.365 176.233 176.600 -0.003 0.000 0.994 173 E CA -0.121 56.276 56.400 -0.005 0.000 0.945 173 E CB 0.356 30.054 29.700 -0.003 0.000 0.990 173 E HN 0.156 nan 8.360 nan 0.000 0.493 174 K N 1.868 122.261 120.400 -0.011 0.000 3.278 174 K HA -0.133 4.187 4.320 -0.001 0.000 0.270 174 K C -2.269 174.329 176.600 -0.004 0.000 0.955 174 K CA 0.336 56.617 56.287 -0.009 0.000 0.723 174 K CB -1.458 31.040 32.500 -0.004 0.000 1.382 174 K HN 0.269 nan 8.250 nan 0.000 0.461 175 P HA 0.017 nan 4.420 nan 0.000 0.272 175 P C 0.964 178.261 177.300 -0.005 0.000 1.240 175 P CA -0.128 62.970 63.100 -0.003 0.000 0.791 175 P CB 0.439 32.130 31.700 -0.014 0.000 0.978 176 I N -2.377 118.194 120.570 0.002 0.000 3.226 176 I HA 0.273 4.443 4.170 -0.001 0.000 0.277 176 I C 1.129 177.233 176.117 -0.022 0.000 1.243 176 I CA 0.735 62.036 61.300 0.002 0.000 1.459 176 I CB -0.134 37.884 38.000 0.029 0.000 1.093 176 I HN 0.200 nan 8.210 nan 0.000 0.453 177 M N 1.337 120.912 119.600 -0.042 0.000 2.471 177 M HA 0.506 4.985 4.480 -0.001 0.000 0.284 177 M C -2.496 173.782 176.300 -0.036 0.000 1.203 177 M CA -0.926 54.344 55.300 -0.049 0.000 0.915 177 M CB 2.762 35.299 32.600 -0.104 0.000 1.734 177 M HN 0.091 nan 8.290 nan 0.000 0.485 178 L N 3.238 124.461 121.223 0.000 0.000 2.365 178 L HA 0.849 5.188 4.340 -0.001 0.000 0.273 178 L C -0.737 176.218 176.870 0.141 0.000 1.000 178 L CA 0.221 55.081 54.840 0.034 0.000 0.819 178 L CB 2.232 44.247 42.059 -0.073 0.000 1.284 178 L HN 0.847 nan 8.230 nan 0.000 0.418 179 T N 1.153 115.776 114.554 0.115 0.000 2.925 179 T HA 0.932 5.282 4.350 -0.001 0.000 0.285 179 T C -0.090 174.648 174.700 0.064 0.000 1.021 179 T CA -0.333 61.812 62.100 0.074 0.000 1.042 179 T CB 1.644 70.491 68.868 -0.035 0.000 1.037 179 T HN 0.961 nan 8.240 nan 0.000 0.481 180 G N 0.475 109.203 108.800 -0.121 0.000 2.620 180 G HA2 0.615 4.575 3.960 -0.001 0.000 0.301 180 G HA3 0.615 4.575 3.960 -0.001 0.000 0.301 180 G C -1.173 173.622 174.900 -0.175 0.000 1.347 180 G CA -0.771 44.092 45.100 -0.397 0.000 0.971 180 G HN 0.850 nan 8.290 nan 0.000 0.488 181 T N -0.003 114.588 114.554 0.062 0.000 2.893 181 T HA 0.785 5.135 4.350 -0.001 0.000 0.293 181 T C -0.401 174.455 174.700 0.260 0.000 1.027 181 T CA -0.170 62.057 62.100 0.212 0.000 0.988 181 T CB 1.782 70.688 68.868 0.063 0.000 1.043 181 T HN 1.266 nan 8.240 nan 0.000 0.461 182 A N 2.052 124.957 122.820 0.141 0.000 2.486 182 A HA 0.799 5.119 4.320 -0.001 0.000 0.300 182 A C -0.498 176.987 177.584 -0.164 0.000 1.048 182 A CA -0.489 51.465 52.037 -0.139 0.000 0.696 182 A CB 1.249 19.907 19.000 -0.570 0.000 1.278 182 A HN 0.750 nan 8.150 nan 0.000 0.405 183 L N 1.029 122.129 121.223 -0.206 0.000 2.966 183 L HA 0.416 4.755 4.340 -0.001 0.000 0.262 183 L C -0.090 176.591 176.870 -0.315 0.000 1.165 183 L CA 0.761 55.414 54.840 -0.312 0.000 0.978 183 L CB 0.175 41.892 42.059 -0.571 0.000 1.337 183 L HN 0.731 nan 8.230 nan 0.000 0.563 184 M N -1.465 117.993 119.600 -0.237 0.000 2.457 184 M HA 0.269 4.749 4.480 -0.001 0.000 0.300 184 M C 1.300 177.489 176.300 -0.185 0.000 1.141 184 M CA -0.314 54.883 55.300 -0.171 0.000 0.901 184 M CB 1.951 34.507 32.600 -0.074 0.000 1.687 184 M HN 0.027 nan 8.290 nan 0.000 0.449 185 T N -3.387 111.075 114.554 -0.153 0.000 2.897 185 T HA -0.118 4.232 4.350 -0.001 0.000 0.271 185 T C 1.412 176.079 174.700 -0.056 0.000 1.084 185 T CA 2.021 64.037 62.100 -0.139 0.000 1.123 185 T CB -0.385 68.432 68.868 -0.085 0.000 0.865 185 T HN 0.748 nan 8.240 nan 0.000 0.496 186 T N 0.365 114.897 114.554 -0.037 0.000 3.148 186 T HA 0.170 4.520 4.350 -0.001 0.000 0.253 186 T C 1.247 175.959 174.700 0.020 0.000 1.134 186 T CA 1.002 63.109 62.100 0.011 0.000 1.051 186 T CB -0.367 68.506 68.868 0.009 0.000 0.959 186 T HN 0.540 nan 8.240 nan 0.000 0.525 187 T N -0.075 114.459 114.554 -0.034 0.000 3.074 187 T HA 0.261 4.611 4.350 -0.001 0.000 0.258 187 T C 1.708 176.298 174.700 -0.184 0.000 0.891 187 T CA -0.282 61.780 62.100 -0.064 0.000 0.867 187 T CB 0.035 68.860 68.868 -0.071 0.000 1.261 187 T HN 0.218 nan 8.240 nan 0.000 0.537 188 M N 0.535 119.947 119.600 -0.314 0.000 2.143 188 M HA -0.143 4.337 4.480 -0.001 0.000 0.258 188 M C 1.403 177.497 176.300 -0.344 0.000 1.071 188 M CA 1.999 56.948 55.300 -0.586 0.000 1.088 188 M CB -0.624 31.452 32.600 -0.874 0.000 1.360 188 M HN 0.301 nan 8.290 nan 0.000 0.404 189 Y N -0.096 120.248 120.300 0.073 0.000 2.571 189 Y HA 0.039 4.589 4.550 -0.001 0.000 0.294 189 Y C 2.463 178.412 175.900 0.081 0.000 1.141 189 Y CA 0.560 58.763 58.100 0.171 0.000 1.308 189 Y CB -0.575 37.989 38.460 0.174 0.000 1.002 189 Y HN 0.244 nan 8.280 nan 0.000 0.551 190 A N -0.106 122.792 122.820 0.129 0.000 2.024 190 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 190 A C 1.770 179.538 177.584 0.307 0.000 1.164 190 A CA 1.267 53.408 52.037 0.172 0.000 0.643 190 A CB -0.892 18.201 19.000 0.155 0.000 0.806 190 A HN 0.393 nan 8.150 nan 0.000 0.451 191 F N 0.246 120.240 119.950 0.074 0.000 2.134 191 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 191 F C 2.284 177.894 175.800 -0.318 0.000 1.097 191 F CA 1.197 59.200 58.000 0.004 0.000 1.264 191 F CB -0.803 38.086 39.000 -0.185 0.000 1.001 191 F HN 0.210 nan 8.300 nan 0.000 0.479 192 K N 0.745 120.923 120.400 -0.370 0.000 2.009 192 K HA -0.202 4.118 4.320 -0.001 0.000 0.210 192 K C 1.981 178.537 176.600 -0.073 0.000 1.049 192 K CA 1.511 57.537 56.287 -0.434 0.000 0.929 192 K CB -0.333 32.223 32.500 0.093 0.000 0.714 192 K HN 0.301 nan 8.250 nan 0.000 0.440 193 E N 0.066 120.291 120.200 0.042 0.000 2.118 193 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 193 E C 1.957 178.564 176.600 0.012 0.000 0.992 193 E CA 1.271 57.699 56.400 0.047 0.000 0.804 193 E CB 0.087 29.829 29.700 0.071 0.000 0.741 193 E HN 0.087 nan 8.360 nan 0.000 0.458 194 V N 1.892 121.823 119.914 0.028 0.000 2.488 194 V HA -0.202 3.918 4.120 -0.001 0.000 0.246 194 V C 2.224 178.238 176.094 -0.133 0.000 1.046 194 V CA 1.394 63.646 62.300 -0.081 0.000 1.053 194 V CB -0.540 31.220 31.823 -0.105 0.000 0.679 194 V HN 0.343 nan 8.190 nan 0.000 0.458 195 N N 0.694 119.379 118.700 -0.024 0.000 2.051 195 N HA -0.196 4.543 4.740 -0.001 0.000 0.192 195 N C 1.509 177.022 175.510 0.005 0.000 1.049 195 N CA 2.082 55.144 53.050 0.020 0.000 0.845 195 N CB -0.144 38.377 38.487 0.056 0.000 1.031 195 N HN 0.406 nan 8.380 nan 0.000 0.425 196 D N 1.039 121.449 120.400 0.016 0.000 2.104 196 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 196 D C 1.954 178.254 176.300 0.000 0.000 0.994 196 D CA 0.846 54.862 54.000 0.027 0.000 0.830 196 D CB -0.455 40.370 40.800 0.041 0.000 0.959 196 D HN 0.384 nan 8.370 nan 0.000 0.452 197 M N 0.049 119.637 119.600 -0.019 0.000 2.279 197 M HA -0.117 4.362 4.480 -0.001 0.000 0.264 197 M C 1.964 178.234 176.300 -0.050 0.000 1.062 197 M CA 0.924 56.204 55.300 -0.033 0.000 1.099 197 M CB 0.088 32.662 32.600 -0.044 0.000 1.394 197 M HN 0.002 nan 8.290 nan 0.000 0.426 198 L N -0.286 120.895 121.223 -0.070 0.000 2.072 198 L HA -0.200 4.140 4.340 -0.001 0.000 0.205 198 L C 2.171 179.016 176.870 -0.041 0.000 1.079 198 L CA 0.944 55.736 54.840 -0.079 0.000 0.752 198 L CB -0.407 41.578 42.059 -0.123 0.000 0.906 198 L HN 0.347 nan 8.230 nan 0.000 0.436 199 L N -0.631 120.582 121.223 -0.017 0.000 2.093 199 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 199 L C 1.863 178.732 176.870 -0.002 0.000 1.085 199 L CA 1.132 55.972 54.840 0.000 0.000 0.755 199 L CB -0.451 41.621 42.059 0.021 0.000 0.904 199 L HN 0.236 nan 8.230 nan 0.000 0.435 200 E N 0.105 120.302 120.200 -0.005 0.000 2.505 200 E HA -0.090 4.259 4.350 -0.001 0.000 0.197 200 E C 0.205 176.799 176.600 -0.011 0.000 1.111 200 E CA 0.140 56.538 56.400 -0.004 0.000 0.887 200 E CB -0.056 29.642 29.700 -0.002 0.000 0.913 200 E HN 0.425 nan 8.360 nan 0.000 0.517 201 N N -0.972 117.718 118.700 -0.016 0.000 2.167 201 N HA 0.121 4.860 4.740 -0.001 0.000 0.234 201 N C 0.141 175.641 175.510 -0.017 0.000 1.312 201 N CA 0.432 53.471 53.050 -0.019 0.000 0.861 201 N CB 1.834 40.303 38.487 -0.029 0.000 1.217 201 N HN 0.139 nan 8.380 nan 0.000 0.504 202 G N 0.864 109.656 108.800 -0.012 0.000 2.160 202 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 202 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 202 G C -0.178 174.715 174.900 -0.012 0.000 1.022 202 G CA -0.002 45.093 45.100 -0.009 0.000 0.741 202 G HN 0.289 nan 8.290 nan 0.000 0.508 203 I N 0.051 120.610 120.570 -0.018 0.000 2.353 203 I HA 0.441 4.610 4.170 -0.001 0.000 0.293 203 I C 0.617 176.726 176.117 -0.013 0.000 0.992 203 I CA -0.567 60.719 61.300 -0.023 0.000 1.268 203 I CB 1.732 39.706 38.000 -0.044 0.000 1.387 203 I HN -0.055 nan 8.210 nan 0.000 0.478 204 K N 8.664 129.060 120.400 -0.006 0.000 3.084 204 K HA 0.356 4.676 4.320 -0.001 0.000 0.172 204 K C -1.081 175.523 176.600 0.008 0.000 1.078 204 K CA -0.323 55.968 56.287 0.007 0.000 0.875 204 K CB 0.520 33.027 32.500 0.012 0.000 1.064 204 K HN 0.699 nan 8.250 nan 0.000 0.597 205 I N -1.413 119.157 120.570 0.000 0.000 2.525 205 I HA 0.611 4.780 4.170 -0.001 0.000 0.301 205 I C -2.614 173.520 176.117 0.030 0.000 0.992 205 I CA -2.793 58.509 61.300 0.004 0.000 1.162 205 I CB 1.398 39.389 38.000 -0.015 0.000 1.332 205 I HN 0.004 nan 8.210 nan 0.000 0.458 206 P HA 0.078 nan 4.420 nan 0.000 0.268 206 P C -1.050 176.324 177.300 0.123 0.000 1.205 206 P CA 0.136 63.276 63.100 0.065 0.000 0.771 206 P CB 0.206 31.919 31.700 0.023 0.000 0.858 207 F N 3.482 123.401 119.950 -0.053 0.000 2.359 207 F HA 0.552 5.078 4.527 -0.001 0.000 0.370 207 F C -0.341 175.390 175.800 -0.115 0.000 1.077 207 F CA -2.303 55.647 58.000 -0.084 0.000 1.136 207 F CB -0.232 38.722 39.000 -0.078 0.000 1.387 207 F HN 0.294 nan 8.300 nan 0.000 0.468 208 A N 5.238 128.078 122.820 0.034 0.000 2.475 208 A HA 0.410 4.730 4.320 -0.001 0.000 0.293 208 A C -0.266 177.131 177.584 -0.312 0.000 1.252 208 A CA -0.065 51.879 52.037 -0.154 0.000 0.920 208 A CB -1.108 17.805 19.000 -0.145 0.000 1.125 208 A HN 0.707 nan 8.150 nan 0.000 0.528 209 C N 2.726 121.772 119.300 -0.422 0.000 2.303 209 C HA 0.846 5.305 4.460 -0.001 0.000 0.326 209 C C 1.105 176.031 174.990 -0.105 0.000 1.285 209 C CA 0.107 58.795 59.018 -0.550 0.000 1.675 209 C CB 0.531 27.797 27.740 -0.788 0.000 2.289 209 C HN 1.068 nan 8.230 nan 0.000 0.512 210 G N 0.979 109.773 108.800 -0.009 0.000 2.975 210 G HA2 0.886 4.846 3.960 -0.001 0.000 0.291 210 G HA3 0.886 4.846 3.960 -0.001 0.000 0.291 210 G C -0.525 174.485 174.900 0.183 0.000 1.334 210 G CA -0.007 45.150 45.100 0.095 0.000 0.843 210 G HN 1.627 nan 8.290 nan 0.000 0.548 211 G N -2.522 106.336 108.800 0.097 0.000 2.640 211 G HA2 0.436 4.395 3.960 -0.001 0.000 0.686 211 G HA3 0.436 4.395 3.960 -0.001 0.000 0.686 211 G C 0.902 175.808 174.900 0.009 0.000 1.229 211 G CA 0.273 45.399 45.100 0.043 0.000 0.796 211 G HN 1.797 nan 8.290 nan 0.000 0.654 212 G N 0.080 108.849 108.800 -0.052 0.000 2.462 212 G HA2 0.264 4.223 3.960 -0.001 0.000 0.220 212 G HA3 0.264 4.223 3.960 -0.001 0.000 0.220 212 G C 1.782 176.615 174.900 -0.111 0.000 1.121 212 G CA 2.249 47.306 45.100 -0.070 0.000 0.758 212 G HN 2.008 nan 8.290 nan 0.000 0.559 213 A N -0.584 122.136 122.820 -0.166 0.000 2.251 213 A HA 0.572 4.892 4.320 -0.001 0.000 0.209 213 A C 0.413 177.803 177.584 -0.323 0.000 1.187 213 A CA 0.120 52.011 52.037 -0.242 0.000 0.823 213 A CB 0.295 19.122 19.000 -0.289 0.000 0.846 213 A HN 0.156 nan 8.150 nan 0.000 0.486 214 V N 2.140 121.926 119.914 -0.214 0.000 2.555 214 V HA 0.399 4.519 4.120 -0.001 0.000 0.302 214 V C -0.618 175.318 176.094 -0.263 0.000 1.038 214 V CA -0.771 61.402 62.300 -0.211 0.000 0.887 214 V CB 1.727 33.594 31.823 0.073 0.000 0.991 214 V HN 0.727 nan 8.190 nan 0.000 0.434 215 N N 3.096 121.519 118.700 -0.460 0.000 2.761 215 N HA 0.269 5.009 4.740 -0.001 0.000 0.283 215 N C 0.588 175.446 175.510 -1.087 0.000 1.377 215 N CA -0.819 51.692 53.050 -0.899 0.000 0.791 215 N CB 1.610 39.823 38.487 -0.456 0.000 1.540 215 N HN 0.514 nan 8.380 nan 0.000 0.539 216 Q N -0.241 118.893 119.800 -1.110 0.000 2.030 216 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 216 Q C 0.370 176.145 176.000 -0.375 0.000 0.986 216 Q CA 2.105 57.475 55.803 -0.722 0.000 0.843 216 Q CB -0.185 28.297 28.738 -0.425 0.000 0.904 216 Q HN 0.592 nan 8.270 nan 0.000 0.420 217 D N -0.160 120.091 120.400 -0.249 0.000 2.149 217 D HA -0.179 4.461 4.640 -0.001 0.000 0.198 217 D C 1.714 177.919 176.300 -0.159 0.000 0.990 217 D CA 0.955 54.869 54.000 -0.144 0.000 0.839 217 D CB -0.381 40.363 40.800 -0.093 0.000 0.948 217 D HN 0.251 nan 8.370 nan 0.000 0.460 218 F N 2.085 121.862 119.950 -0.289 0.000 2.046 218 F HA -0.253 4.274 4.527 -0.001 0.000 0.297 218 F C 2.382 177.960 175.800 -0.369 0.000 1.123 218 F CA 1.797 59.619 58.000 -0.297 0.000 1.199 218 F CB -0.512 38.342 39.000 -0.243 0.000 0.972 218 F HN -0.113 nan 8.300 nan 0.000 0.474 219 V N -1.519 118.275 119.914 -0.201 0.000 2.809 219 V HA -0.114 4.006 4.120 -0.001 0.000 0.256 219 V C 1.989 177.966 176.094 -0.194 0.000 1.080 219 V CA 2.116 64.341 62.300 -0.125 0.000 1.102 219 V CB -0.810 31.099 31.823 0.142 0.000 0.705 219 V HN 0.350 nan 8.190 nan 0.000 0.475 220 S N 1.256 116.856 115.700 -0.166 0.000 2.447 220 S HA -0.191 4.279 4.470 -0.001 0.000 0.233 220 S C 1.837 176.322 174.600 -0.193 0.000 1.006 220 S CA 1.612 59.789 58.200 -0.039 0.000 0.957 220 S CB -0.365 62.866 63.200 0.053 0.000 0.773 220 S HN 0.978 nan 8.310 nan 0.000 0.507 221 Q N 0.084 119.591 119.800 -0.488 0.000 2.482 221 Q HA 0.073 4.412 4.340 -0.001 0.000 0.209 221 Q C -0.395 175.335 176.000 -0.449 0.000 0.961 221 Q CA 0.459 55.961 55.803 -0.502 0.000 0.945 221 Q CB -0.278 28.098 28.738 -0.604 0.000 1.012 221 Q HN 0.468 nan 8.270 nan 0.000 0.515 222 F N -0.110 119.798 119.950 -0.072 0.000 2.436 222 F HA 0.560 5.087 4.527 -0.000 0.000 0.340 222 F C 1.144 176.956 175.800 0.020 0.000 1.113 222 F CA -0.948 57.043 58.000 -0.016 0.000 1.022 222 F CB 1.346 40.340 39.000 -0.011 0.000 1.128 222 F HN -0.059 nan 8.300 nan 0.000 0.466 223 A N 3.326 126.277 122.820 0.219 0.000 1.940 223 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 223 A C 1.793 179.458 177.584 0.134 0.000 1.176 223 A CA 1.526 53.642 52.037 0.132 0.000 0.631 223 A CB -0.534 18.527 19.000 0.102 0.000 0.814 223 A HN 0.838 nan 8.150 nan 0.000 0.446 224 L N -0.800 120.534 121.223 0.185 0.000 2.567 224 L HA 0.136 4.476 4.340 -0.001 0.000 0.225 224 L C 1.429 178.414 176.870 0.192 0.000 1.119 224 L CA -0.069 54.878 54.840 0.178 0.000 0.871 224 L CB -0.212 41.967 42.059 0.199 0.000 1.036 224 L HN 0.426 nan 8.230 nan 0.000 0.459 225 G N 0.425 109.338 108.800 0.188 0.000 2.370 225 G HA2 0.412 4.372 3.960 -0.001 0.000 0.272 225 G HA3 0.412 4.372 3.960 -0.001 0.000 0.272 225 G C -0.733 174.239 174.900 0.120 0.000 1.208 225 G CA -0.102 45.060 45.100 0.104 0.000 0.856 225 G HN -0.104 nan 8.290 nan 0.000 0.500 226 V N 3.395 123.358 119.914 0.080 0.000 2.444 226 V HA 0.198 4.318 4.120 -0.001 0.000 0.294 226 V C -0.740 175.453 176.094 0.166 0.000 1.022 226 V CA -1.028 61.377 62.300 0.176 0.000 0.850 226 V CB 1.275 33.118 31.823 0.034 0.000 0.992 226 V HN 0.699 nan 8.190 nan 0.000 0.426 227 Y N 3.791 124.189 120.300 0.164 0.000 2.402 227 Y HA 0.621 5.171 4.550 -0.001 0.000 0.333 227 Y C 0.588 176.473 175.900 -0.025 0.000 1.076 227 Y CA -0.544 57.532 58.100 -0.039 0.000 1.299 227 Y CB 1.090 39.423 38.460 -0.212 0.000 1.197 227 Y HN 0.676 nan 8.280 nan 0.000 0.517 228 G N 5.113 113.534 108.800 -0.632 0.000 2.470 228 G HA2 0.374 4.334 3.960 -0.001 0.000 0.320 228 G HA3 0.374 4.334 3.960 -0.001 0.000 0.320 228 G C -0.119 174.213 174.900 -0.946 0.000 1.245 228 G CA -0.425 44.291 45.100 -0.639 0.000 0.935 228 G HN 0.820 nan 8.290 nan 0.000 0.476 229 E N 0.960 120.716 120.200 -0.740 0.000 2.244 229 E HA 0.130 4.480 4.350 -0.001 0.000 0.196 229 E C 0.509 177.002 176.600 -0.180 0.000 0.939 229 E CA 0.008 56.131 56.400 -0.462 0.000 0.884 229 E CB 0.291 29.820 29.700 -0.285 0.000 0.850 229 E HN 0.362 nan 8.360 nan 0.000 0.481 230 E N 0.236 120.361 120.200 -0.125 0.000 2.242 230 E HA 0.407 4.757 4.350 -0.001 0.000 0.275 230 E C 0.538 177.105 176.600 -0.055 0.000 1.002 230 E CA 0.384 56.749 56.400 -0.058 0.000 0.841 230 E CB 1.536 31.220 29.700 -0.026 0.000 1.109 230 E HN 0.208 nan 8.360 nan 0.000 0.394 231 A N 4.201 127.012 122.820 -0.015 0.000 1.892 231 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 231 A C 2.083 179.670 177.584 0.004 0.000 1.188 231 A CA 2.299 54.335 52.037 -0.002 0.000 0.631 231 A CB -1.262 17.762 19.000 0.040 0.000 0.822 231 A HN 0.762 nan 8.150 nan 0.000 0.447 232 A N -0.547 122.299 122.820 0.043 0.000 2.194 232 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 232 A C 1.543 179.136 177.584 0.015 0.000 1.162 232 A CA 1.907 53.976 52.037 0.052 0.000 0.674 232 A CB -0.596 18.448 19.000 0.073 0.000 0.789 232 A HN 0.488 nan 8.150 nan 0.000 0.470 233 D N -0.298 120.084 120.400 -0.029 0.000 2.269 233 D HA 0.095 4.735 4.640 -0.001 0.000 0.208 233 D C 2.143 178.342 176.300 -0.168 0.000 0.963 233 D CA 1.043 54.997 54.000 -0.077 0.000 0.864 233 D CB -0.184 40.548 40.800 -0.113 0.000 0.936 233 D HN 0.443 nan 8.370 nan 0.000 0.505 234 A N 1.484 124.223 122.820 -0.135 0.000 1.858 234 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 234 A C -0.219 177.266 177.584 -0.165 0.000 1.190 234 A CA 1.182 53.120 52.037 -0.164 0.000 0.617 234 A CB -1.464 17.465 19.000 -0.120 0.000 0.827 234 A HN 0.170 nan 8.150 nan 0.000 0.443 235 P HA -0.112 nan 4.420 nan 0.000 0.218 235 P C 1.439 178.757 177.300 0.031 0.000 1.149 235 P CA 1.462 64.561 63.100 -0.002 0.000 0.817 235 P CB -0.005 31.759 31.700 0.106 0.000 0.785 236 K N -0.527 119.884 120.400 0.019 0.000 2.057 236 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 236 K C 1.954 178.571 176.600 0.027 0.000 1.050 236 K CA 1.093 57.442 56.287 0.103 0.000 0.935 236 K CB -0.605 32.013 32.500 0.196 0.000 0.715 236 K HN 0.002 nan 8.250 nan 0.000 0.439 237 I N 0.731 121.094 120.570 -0.345 0.000 2.394 237 I HA -0.135 4.034 4.170 -0.001 0.000 0.251 237 I C 1.844 177.834 176.117 -0.211 0.000 1.136 237 I CA 1.305 62.272 61.300 -0.556 0.000 1.425 237 I CB -0.192 37.298 38.000 -0.851 0.000 1.079 237 I HN 0.145 nan 8.210 nan 0.000 0.425 238 A N 0.078 122.773 122.820 -0.208 0.000 1.902 238 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 238 A C 1.936 179.517 177.584 -0.005 0.000 1.181 238 A CA 2.154 54.032 52.037 -0.265 0.000 0.623 238 A CB -1.024 17.545 19.000 -0.718 0.000 0.818 238 A HN 0.487 nan 8.150 nan 0.000 0.443 239 D N -0.131 120.354 120.400 0.142 0.000 2.219 239 D HA 0.069 4.709 4.640 -0.001 0.000 0.205 239 D C 2.062 178.459 176.300 0.161 0.000 0.970 239 D CA 1.169 55.307 54.000 0.229 0.000 0.851 239 D CB -0.212 40.715 40.800 0.212 0.000 0.943 239 D HN 0.435 nan 8.370 nan 0.000 0.488 240 A N 0.668 123.582 122.820 0.156 0.000 2.019 240 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 240 A C 1.954 179.608 177.584 0.117 0.000 1.164 240 A CA 0.818 52.957 52.037 0.171 0.000 0.644 240 A CB -0.426 18.756 19.000 0.304 0.000 0.805 240 A HN 0.182 nan 8.150 nan 0.000 0.449 241 I N -0.328 120.294 120.570 0.087 0.000 2.406 241 I HA -0.118 4.052 4.170 -0.001 0.000 0.249 241 I C 2.136 178.300 176.117 0.079 0.000 1.122 241 I CA 0.721 62.061 61.300 0.067 0.000 1.431 241 I CB -1.263 36.760 38.000 0.038 0.000 1.087 241 I HN 0.142 nan 8.210 nan 0.000 0.424 242 I N 2.270 122.904 120.570 0.108 0.000 2.163 242 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 242 I C 2.760 178.922 176.117 0.076 0.000 1.085 242 I CA 1.655 63.019 61.300 0.108 0.000 1.347 242 I CB -1.589 36.499 38.000 0.147 0.000 1.044 242 I HN 0.156 nan 8.210 nan 0.000 0.408 243 A N -0.448 122.419 122.820 0.077 0.000 2.225 243 A HA 0.187 4.506 4.320 -0.001 0.000 0.215 243 A C 2.004 179.617 177.584 0.049 0.000 1.164 243 A CA 1.427 53.499 52.037 0.059 0.000 0.710 243 A CB -0.745 18.292 19.000 0.061 0.000 0.780 243 A HN 0.668 nan 8.150 nan 0.000 0.473 244 G N -2.629 106.202 108.800 0.052 0.000 2.255 244 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.196 244 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.196 244 G C 0.327 175.252 174.900 0.041 0.000 0.998 244 G CA 0.099 45.223 45.100 0.041 0.000 0.656 244 G HN 0.629 nan 8.290 nan 0.000 0.490 245 T N 2.054 116.639 114.554 0.050 0.000 2.743 245 T HA 0.510 4.860 4.350 -0.001 0.000 0.290 245 T C 1.090 175.821 174.700 0.052 0.000 0.908 245 T CA 0.903 63.033 62.100 0.051 0.000 1.092 245 T CB 1.506 70.412 68.868 0.064 0.000 0.882 245 T HN 0.152 nan 8.240 nan 0.000 0.531 246 T N 1.732 116.310 114.554 0.039 0.000 3.026 246 T HA 0.087 4.437 4.350 -0.001 0.000 0.245 246 T C 0.699 175.418 174.700 0.032 0.000 1.004 246 T CA -0.226 61.895 62.100 0.034 0.000 1.069 246 T CB 0.052 68.936 68.868 0.027 0.000 1.005 246 T HN 0.598 nan 8.240 nan 0.000 0.472 247 D N 1.500 121.917 120.400 0.028 0.000 2.531 247 D HA 0.019 4.659 4.640 -0.001 0.000 0.239 247 D C 1.312 177.627 176.300 0.025 0.000 1.144 247 D CA 0.021 54.035 54.000 0.023 0.000 0.869 247 D CB 0.949 41.760 40.800 0.017 0.000 1.160 247 D HN -0.125 nan 8.370 nan 0.000 0.484 248 V N 3.234 123.161 119.914 0.023 0.000 2.295 248 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 248 V C 2.376 178.464 176.094 -0.010 0.000 1.049 248 V CA 2.243 64.554 62.300 0.018 0.000 1.024 248 V CB -0.878 30.962 31.823 0.028 0.000 0.648 248 V HN 0.726 nan 8.190 nan 0.000 0.447 249 T N -0.596 113.949 114.554 -0.014 0.000 2.759 249 T HA -0.262 4.088 4.350 -0.001 0.000 0.269 249 T C 1.824 176.505 174.700 -0.032 0.000 1.042 249 T CA 1.788 63.868 62.100 -0.034 0.000 1.140 249 T CB -0.261 68.597 68.868 -0.017 0.000 0.864 249 T HN 0.546 nan 8.240 nan 0.000 0.455 250 E N 0.528 120.724 120.200 -0.006 0.000 2.077 250 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 250 E C 2.070 178.682 176.600 0.020 0.000 0.989 250 E CA 0.752 57.154 56.400 0.003 0.000 0.800 250 E CB -0.225 29.485 29.700 0.015 0.000 0.746 250 E HN 0.440 nan 8.360 nan 0.000 0.452 251 L N -0.061 121.195 121.223 0.055 0.000 2.109 251 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 251 L C 2.515 179.481 176.870 0.159 0.000 1.086 251 L CA 0.824 55.761 54.840 0.162 0.000 0.760 251 L CB -0.256 41.903 42.059 0.167 0.000 0.910 251 L HN 0.017 nan 8.230 nan 0.000 0.437 252 R N -0.172 120.305 120.500 -0.038 0.000 2.091 252 R HA -0.189 4.151 4.340 -0.001 0.000 0.238 252 R C 2.311 178.541 176.300 -0.117 0.000 1.136 252 R CA 1.295 57.222 56.100 -0.288 0.000 0.959 252 R CB -0.279 29.708 30.300 -0.522 0.000 0.856 252 R HN 0.311 nan 8.270 nan 0.000 0.437 253 E N 1.274 121.435 120.200 -0.064 0.000 2.110 253 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 253 E C 1.745 178.298 176.600 -0.077 0.000 0.988 253 E CA 1.375 57.749 56.400 -0.043 0.000 0.804 253 E CB 0.113 29.787 29.700 -0.044 0.000 0.745 253 E HN 0.124 nan 8.360 nan 0.000 0.458 254 K N -1.082 119.230 120.400 -0.146 0.000 2.155 254 K HA -0.077 4.243 4.320 -0.001 0.000 0.203 254 K C 1.582 177.834 176.600 -0.580 0.000 1.052 254 K CA 1.237 57.267 56.287 -0.428 0.000 0.948 254 K CB -0.049 32.077 32.500 -0.623 0.000 0.728 254 K HN 0.070 nan 8.250 nan 0.000 0.448 255 F N -1.374 118.624 119.950 0.081 0.000 2.711 255 F HA 0.231 4.758 4.527 -0.000 0.000 0.296 255 F C 1.159 177.147 175.800 0.312 0.000 1.096 255 F CA -0.663 57.429 58.000 0.154 0.000 1.280 255 F CB 0.039 39.128 39.000 0.148 0.000 1.060 255 F HN -0.069 nan 8.300 nan 0.000 0.608 256 H N 0.789 120.011 119.070 0.254 0.000 1.924 256 H HA 0.234 4.789 4.556 -0.001 0.000 0.287 256 H C 0.303 175.707 175.328 0.127 0.000 1.786 256 H CA -0.346 55.862 56.048 0.266 0.000 1.408 256 H CB -0.077 29.799 29.762 0.189 0.000 1.741 256 H HN -0.343 nan 8.280 nan 0.000 0.601 257 K N 1.264 121.813 120.400 0.249 0.000 4.854 257 K HA -0.166 4.154 4.320 -0.001 0.000 0.338 257 K C -0.859 175.729 176.600 -0.021 0.000 1.013 257 K CA 0.512 56.851 56.287 0.086 0.000 1.072 257 K CB -1.894 30.619 32.500 0.023 0.000 1.642 257 K HN 0.679 nan 8.250 nan 0.000 0.426 258 H N 0.000 119.101 119.070 0.052 0.000 2.539 258 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 258 H CA 0.000 56.075 56.048 0.044 0.000 1.023 258 H CB 0.000 29.800 29.762 0.063 0.000 1.292 258 H HN 0.000 nan 8.280 nan 0.000 0.496