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 1u1g_1_E DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRHFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQXXXXNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.587 176.600 -0.022 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 3 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 4 S N 0.456 116.133 115.700 -0.039 0.000 2.536 4 S HA 0.456 4.926 4.470 0.000 0.000 0.271 4 S C -0.801 173.749 174.600 -0.082 0.000 1.134 4 S CA -0.531 57.634 58.200 -0.058 0.000 0.897 4 S CB 2.188 65.343 63.200 -0.076 0.000 1.094 4 S HN 0.018 nan 8.310 nan 0.000 0.473 5 D N 1.026 121.369 120.400 -0.095 0.000 2.346 5 D HA 0.193 4.833 4.640 0.000 0.000 0.206 5 D C 0.896 177.070 176.300 -0.210 0.000 1.001 5 D CA 0.977 54.900 54.000 -0.128 0.000 0.871 5 D CB 0.682 41.426 40.800 -0.093 0.000 0.943 5 D HN 0.621 nan 8.370 nan 0.000 0.518 6 V N -2.829 116.968 119.914 -0.196 0.000 3.113 6 V HA 0.407 4.527 4.120 0.000 0.000 0.316 6 V C 0.696 176.665 176.094 -0.207 0.000 1.125 6 V CA -0.832 61.317 62.300 -0.251 0.000 1.026 6 V CB 1.252 33.000 31.823 -0.125 0.000 1.080 6 V HN -0.251 nan 8.190 nan 0.000 0.444 7 F N 0.212 120.117 119.950 -0.074 0.000 2.293 7 F HA 0.163 4.690 4.527 0.000 0.000 0.297 7 F C 2.040 177.608 175.800 -0.386 0.000 1.089 7 F CA 2.010 59.885 58.000 -0.209 0.000 1.377 7 F CB -0.558 38.322 39.000 -0.200 0.000 1.051 7 F HN 0.728 nan 8.300 nan 0.000 0.511 8 H N -2.117 116.980 119.070 0.046 0.000 2.521 8 H HA 0.249 4.805 4.556 0.000 0.000 0.267 8 H C 2.034 177.300 175.328 -0.103 0.000 0.963 8 H CA 0.371 56.395 56.048 -0.039 0.000 1.175 8 H CB -0.131 29.561 29.762 -0.117 0.000 1.450 8 H HN -0.035 nan 8.280 nan 0.000 0.472 9 L N -0.159 121.039 121.223 -0.041 0.000 2.109 9 L HA 0.097 4.437 4.340 0.000 0.000 0.207 9 L C 0.919 177.825 176.870 0.060 0.000 1.086 9 L CA 0.910 55.741 54.840 -0.014 0.000 0.760 9 L CB -0.321 41.703 42.059 -0.057 0.000 0.910 9 L HN 0.564 nan 8.230 nan 0.000 0.437 10 G N 1.118 109.888 108.800 -0.051 0.000 2.326 10 G HA2 -0.240 3.720 3.960 0.000 0.000 0.286 10 G HA3 -0.240 3.720 3.960 0.000 0.000 0.286 10 G C -0.522 174.393 174.900 0.024 0.000 1.096 10 G CA -0.129 44.930 45.100 -0.069 0.000 1.003 10 G HN 0.184 nan 8.290 nan 0.000 0.503 11 L N -0.170 121.049 121.223 -0.007 0.000 2.393 11 L HA 0.858 5.198 4.340 0.000 0.000 0.260 11 L C 0.659 177.513 176.870 -0.026 0.000 1.002 11 L CA -0.589 54.250 54.840 -0.002 0.000 0.818 11 L CB 2.547 44.611 42.059 0.008 0.000 1.369 11 L HN 0.415 nan 8.230 nan 0.000 0.412 12 T N -3.241 111.300 114.554 -0.023 0.000 2.950 12 T HA 0.342 4.692 4.350 0.000 0.000 0.288 12 T C 0.571 175.255 174.700 -0.026 0.000 1.035 12 T CA -0.848 61.234 62.100 -0.030 0.000 1.028 12 T CB 2.044 70.896 68.868 -0.028 0.000 1.109 12 T HN 0.548 nan 8.240 nan 0.000 0.514 13 K N 0.196 120.579 120.400 -0.029 0.000 2.209 13 K HA -0.065 4.255 4.320 0.000 0.000 0.204 13 K C 2.019 178.606 176.600 -0.022 0.000 1.048 13 K CA 0.919 57.191 56.287 -0.025 0.000 0.940 13 K CB -0.122 32.363 32.500 -0.025 0.000 0.729 13 K HN 0.524 nan 8.250 nan 0.000 0.451 14 N N 0.796 119.483 118.700 -0.022 0.000 2.331 14 N HA -0.127 4.613 4.740 0.000 0.000 0.180 14 N C 0.823 176.320 175.510 -0.021 0.000 1.019 14 N CA 0.943 53.981 53.050 -0.020 0.000 0.881 14 N CB 0.069 38.544 38.487 -0.020 0.000 0.972 14 N HN 0.246 nan 8.380 nan 0.000 0.435 15 D N 1.097 121.484 120.400 -0.021 0.000 2.178 15 D HA -0.089 4.551 4.640 0.000 0.000 0.201 15 D C 2.010 178.298 176.300 -0.020 0.000 0.980 15 D CA 0.505 54.492 54.000 -0.023 0.000 0.842 15 D CB -0.003 40.784 40.800 -0.021 0.000 0.948 15 D HN 0.312 nan 8.370 nan 0.000 0.472 16 L N -0.189 121.023 121.223 -0.018 0.000 2.217 16 L HA -0.046 4.294 4.340 0.000 0.000 0.211 16 L C 0.749 177.609 176.870 -0.018 0.000 1.107 16 L CA 0.505 55.335 54.840 -0.017 0.000 0.783 16 L CB -0.350 41.697 42.059 -0.021 0.000 0.919 16 L HN 0.066 nan 8.230 nan 0.000 0.442 17 Q N -0.231 119.559 119.800 -0.018 0.000 2.468 17 Q HA -0.255 4.085 4.340 0.000 0.000 0.289 17 Q C 0.915 176.905 176.000 -0.017 0.000 1.299 17 Q CA 0.324 56.117 55.803 -0.017 0.000 0.838 17 Q CB -1.540 27.189 28.738 -0.015 0.000 1.195 17 Q HN 0.755 nan 8.270 nan 0.000 0.456 18 G N -2.205 106.584 108.800 -0.020 0.000 2.141 18 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 18 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 18 G C 0.180 175.063 174.900 -0.028 0.000 0.982 18 G CA 0.195 45.282 45.100 -0.022 0.000 0.662 18 G HN 1.050 nan 8.290 nan 0.000 0.527 19 A N 0.284 123.085 122.820 -0.031 0.000 2.440 19 A HA 0.682 5.002 4.320 0.000 0.000 0.251 19 A C 1.423 178.969 177.584 -0.063 0.000 1.089 19 A CA 1.471 53.483 52.037 -0.042 0.000 0.779 19 A CB 0.362 19.339 19.000 -0.038 0.000 1.022 19 A HN 1.500 nan 8.150 nan 0.000 0.492 20 T N 0.329 114.836 114.554 -0.078 0.000 3.003 20 T HA 0.358 4.708 4.350 0.000 0.000 0.261 20 T C 0.166 174.763 174.700 -0.172 0.000 1.003 20 T CA 0.036 62.072 62.100 -0.107 0.000 0.917 20 T CB -0.362 68.462 68.868 -0.074 0.000 1.084 20 T HN 0.423 nan 8.240 nan 0.000 0.522 21 L N 1.700 122.830 121.223 -0.155 0.000 2.346 21 L HA 0.848 5.188 4.340 0.000 0.000 0.274 21 L C -1.206 175.552 176.870 -0.186 0.000 1.007 21 L CA -0.819 53.909 54.840 -0.186 0.000 0.818 21 L CB 1.814 43.807 42.059 -0.108 0.000 1.284 21 L HN 0.257 nan 8.230 nan 0.000 0.424 22 A N 5.326 128.001 122.820 -0.242 0.000 2.427 22 A HA 0.689 5.009 4.320 0.000 0.000 0.298 22 A C -1.184 176.375 177.584 -0.041 0.000 1.036 22 A CA -0.471 51.482 52.037 -0.139 0.000 0.701 22 A CB 1.090 19.986 19.000 -0.174 0.000 1.250 22 A HN 0.617 nan 8.150 nan 0.000 0.412 23 I N 2.355 122.933 120.570 0.013 0.000 2.342 23 I HA 0.394 4.564 4.170 0.000 0.000 0.291 23 I C -0.149 176.017 176.117 0.081 0.000 1.010 23 I CA -0.593 60.733 61.300 0.044 0.000 1.308 23 I CB 1.790 39.805 38.000 0.024 0.000 1.400 23 I HN 0.445 nan 8.210 nan 0.000 0.488 24 V N 5.764 125.742 119.914 0.106 0.000 2.289 24 V HA 0.529 4.649 4.120 0.000 0.000 0.272 24 V C -2.536 173.608 176.094 0.083 0.000 1.026 24 V CA -1.840 60.534 62.300 0.123 0.000 0.807 24 V CB 0.319 32.251 31.823 0.182 0.000 1.044 24 V HN 0.459 nan 8.190 nan 0.000 0.443 25 P HA 0.373 nan 4.420 nan 0.000 0.279 25 P C 0.911 178.235 177.300 0.040 0.000 1.276 25 P CA 0.112 63.235 63.100 0.040 0.000 0.801 25 P CB 1.903 33.615 31.700 0.020 0.000 1.127 26 G N -0.717 108.095 108.800 0.020 0.000 2.441 26 G HA2 -0.056 3.904 3.960 0.000 0.000 0.212 26 G HA3 -0.056 3.904 3.960 0.000 0.000 0.212 26 G C 0.336 175.229 174.900 -0.011 0.000 1.164 26 G CA 0.373 45.477 45.100 0.006 0.000 0.811 26 G HN 0.476 nan 8.290 nan 0.000 0.535 27 D N 0.646 121.037 120.400 -0.014 0.000 2.317 27 D HA 0.239 4.879 4.640 0.000 0.000 0.252 27 D C -1.421 174.868 176.300 -0.018 0.000 1.174 27 D CA -1.883 52.101 54.000 -0.026 0.000 0.866 27 D CB 2.120 42.902 40.800 -0.031 0.000 1.127 27 D HN -0.029 nan 8.370 nan 0.000 0.467 28 P HA -0.062 nan 4.420 nan 0.000 0.220 28 P C 0.642 177.937 177.300 -0.010 0.000 1.148 28 P CA 0.736 63.838 63.100 0.002 0.000 0.803 28 P CB 0.429 32.126 31.700 -0.004 0.000 0.782 29 D N -0.900 119.483 120.400 -0.028 0.000 2.224 29 D HA -0.085 4.555 4.640 0.000 0.000 0.205 29 D C 2.058 178.313 176.300 -0.076 0.000 0.965 29 D CA 0.997 54.971 54.000 -0.043 0.000 0.852 29 D CB -0.051 40.727 40.800 -0.038 0.000 0.947 29 D HN 0.174 nan 8.370 nan 0.000 0.494 30 R N 0.836 121.293 120.500 -0.070 0.000 2.310 30 R HA 0.165 4.505 4.340 0.000 0.000 0.202 30 R C 2.164 178.389 176.300 -0.125 0.000 0.933 30 R CA 0.129 56.177 56.100 -0.087 0.000 1.054 30 R CB -1.259 29.008 30.300 -0.055 0.000 0.985 30 R HN 0.085 nan 8.270 nan 0.000 0.489 31 V N 0.614 120.444 119.914 -0.140 0.000 2.358 31 V HA -0.248 3.872 4.120 0.000 0.000 0.246 31 V C 2.426 178.255 176.094 -0.442 0.000 1.047 31 V CA 2.202 64.392 62.300 -0.184 0.000 1.035 31 V CB -0.262 31.519 31.823 -0.069 0.000 0.658 31 V HN 0.711 nan 8.190 nan 0.000 0.452 32 E N 0.137 119.949 120.200 -0.647 0.000 2.077 32 E HA -0.244 4.106 4.350 0.000 0.000 0.193 32 E C 2.299 178.576 176.600 -0.538 0.000 0.989 32 E CA 1.259 57.076 56.400 -0.972 0.000 0.800 32 E CB -0.017 29.215 29.700 -0.781 0.000 0.746 32 E HN 0.540 nan 8.360 nan 0.000 0.452 33 K N 0.030 120.240 120.400 -0.317 0.000 2.097 33 K HA -0.133 4.187 4.320 0.000 0.000 0.206 33 K C 2.138 178.645 176.600 -0.156 0.000 1.049 33 K CA 1.253 57.424 56.287 -0.194 0.000 0.933 33 K CB -0.068 32.354 32.500 -0.130 0.000 0.717 33 K HN 0.217 nan 8.250 nan 0.000 0.442 34 I N 0.670 121.148 120.570 -0.152 0.000 2.286 34 I HA -0.214 3.956 4.170 0.000 0.000 0.245 34 I C 2.421 178.483 176.117 -0.091 0.000 1.104 34 I CA 0.981 62.222 61.300 -0.097 0.000 1.397 34 I CB -0.291 37.668 38.000 -0.068 0.000 1.072 34 I HN 0.092 nan 8.210 nan 0.000 0.417 35 A N 0.684 123.421 122.820 -0.138 0.000 2.015 35 A HA -0.063 4.257 4.320 0.000 0.000 0.219 35 A C 2.448 180.002 177.584 -0.050 0.000 1.163 35 A CA 1.578 53.576 52.037 -0.065 0.000 0.646 35 A CB -0.679 18.299 19.000 -0.038 0.000 0.806 35 A HN 0.422 nan 8.150 nan 0.000 0.448 36 A N -0.892 121.856 122.820 -0.121 0.000 2.119 36 A HA 0.128 4.448 4.320 0.000 0.000 0.217 36 A C 1.867 179.429 177.584 -0.037 0.000 1.153 36 A CA 0.923 52.917 52.037 -0.072 0.000 0.692 36 A CB -0.290 18.645 19.000 -0.109 0.000 0.799 36 A HN 0.387 nan 8.150 nan 0.000 0.458 37 L N -1.017 120.181 121.223 -0.041 0.000 2.291 37 L HA 0.137 4.477 4.340 0.000 0.000 0.214 37 L C 0.988 177.850 176.870 -0.013 0.000 1.120 37 L CA 1.057 55.881 54.840 -0.027 0.000 0.799 37 L CB -0.770 41.270 42.059 -0.033 0.000 0.925 37 L HN 0.448 nan 8.230 nan 0.000 0.446 38 M N -1.134 118.464 119.600 -0.003 0.000 2.613 38 M HA 0.206 4.686 4.480 0.000 0.000 0.301 38 M C -0.083 176.230 176.300 0.022 0.000 1.205 38 M CA -0.659 54.647 55.300 0.009 0.000 0.950 38 M CB 1.010 33.620 32.600 0.016 0.000 1.585 38 M HN -0.122 nan 8.290 nan 0.000 0.490 39 D N 1.467 121.880 120.400 0.022 0.000 2.345 39 D HA 0.111 4.751 4.640 0.000 0.000 0.247 39 D C -0.491 175.834 176.300 0.042 0.000 1.108 39 D CA 0.227 54.243 54.000 0.027 0.000 0.894 39 D CB 0.697 41.507 40.800 0.017 0.000 1.203 39 D HN 0.446 nan 8.370 nan 0.000 0.430 40 K N 0.419 120.847 120.400 0.047 0.000 4.387 40 K HA -0.135 4.185 4.320 0.000 0.000 0.290 40 K C -2.483 174.171 176.600 0.091 0.000 0.936 40 K CA 0.026 56.347 56.287 0.056 0.000 0.890 40 K CB -0.893 31.628 32.500 0.034 0.000 1.617 40 K HN 0.307 nan 8.250 nan 0.000 0.437 41 P HA 0.323 nan 4.420 nan 0.000 0.292 41 P C -0.843 176.625 177.300 0.280 0.000 1.287 41 P CA -0.471 62.799 63.100 0.284 0.000 0.800 41 P CB 1.858 33.755 31.700 0.329 0.000 0.945 42 V N 3.206 123.198 119.914 0.129 0.000 2.851 42 V HA 0.324 4.444 4.120 0.000 0.000 0.307 42 V C -0.495 175.083 176.094 -0.860 0.000 1.129 42 V CA -1.020 61.099 62.300 -0.301 0.000 0.932 42 V CB 2.330 34.055 31.823 -0.163 0.000 1.024 42 V HN 0.466 nan 8.190 nan 0.000 0.426 43 K N 4.259 123.795 120.400 -1.440 0.000 2.270 43 K HA 0.418 4.738 4.320 0.000 0.000 0.276 43 K C -0.016 176.198 176.600 -0.643 0.000 1.023 43 K CA -0.193 55.182 56.287 -1.519 0.000 0.955 43 K CB 1.183 32.976 32.500 -1.178 0.000 0.975 43 K HN 0.746 nan 8.250 nan 0.000 0.471 44 L N 1.882 122.837 121.223 -0.447 0.000 2.541 44 L HA 0.349 4.689 4.340 0.000 0.000 0.187 44 L C 0.144 176.945 176.870 -0.115 0.000 1.098 44 L CA 0.028 54.746 54.840 -0.203 0.000 0.846 44 L CB 0.596 42.588 42.059 -0.111 0.000 1.151 44 L HN 0.688 nan 8.230 nan 0.000 0.492 45 A N -1.114 121.665 122.820 -0.069 0.000 2.594 45 A HA 0.689 5.009 4.320 0.000 0.000 0.295 45 A C -1.088 176.491 177.584 -0.009 0.000 1.071 45 A CA -0.267 51.766 52.037 -0.006 0.000 0.685 45 A CB 1.873 20.963 19.000 0.151 0.000 1.285 45 A HN -0.132 nan 8.150 nan 0.000 0.405 46 S N 0.495 116.095 115.700 -0.168 0.000 2.620 46 S HA 0.587 5.057 4.470 0.000 0.000 0.244 46 S C -1.604 172.808 174.600 -0.313 0.000 1.192 46 S CA -0.249 57.882 58.200 -0.114 0.000 1.148 46 S CB -0.058 63.108 63.200 -0.058 0.000 1.106 46 S HN 0.728 nan 8.310 nan 0.000 0.474 47 H N 2.635 121.802 119.070 0.161 0.000 2.667 47 H HA 0.625 5.181 4.556 0.000 0.000 0.353 47 H C 0.672 176.130 175.328 0.216 0.000 1.072 47 H CA -0.738 55.414 56.048 0.175 0.000 1.214 47 H CB 1.047 30.923 29.762 0.189 0.000 1.600 47 H HN 0.512 nan 8.280 nan 0.000 0.527 48 R N 1.066 121.706 120.500 0.233 0.000 3.943 48 R HA -0.238 4.102 4.340 0.000 0.000 0.368 48 R C 0.903 177.175 176.300 -0.048 0.000 0.242 48 R CA 1.886 58.048 56.100 0.103 0.000 1.197 48 R CB -0.933 29.465 30.300 0.162 0.000 0.990 48 R HN 0.885 nan 8.270 nan 0.000 0.565 49 E N 1.854 121.869 120.200 -0.308 0.000 2.474 49 E HA 0.105 4.455 4.350 0.000 0.000 0.195 49 E C -0.019 176.327 176.600 -0.424 0.000 1.039 49 E CA 0.307 56.461 56.400 -0.409 0.000 0.881 49 E CB 0.150 29.542 29.700 -0.513 0.000 0.970 49 E HN 0.319 nan 8.360 nan 0.000 0.486 50 F N 1.674 121.683 119.950 0.097 0.000 2.361 50 F HA 0.356 4.883 4.527 0.000 0.000 0.364 50 F C 0.136 176.008 175.800 0.120 0.000 1.120 50 F CA -0.657 57.410 58.000 0.111 0.000 1.102 50 F CB 1.798 40.879 39.000 0.135 0.000 1.183 50 F HN -0.314 nan 8.300 nan 0.000 0.476 51 T N 1.939 116.654 114.554 0.267 0.000 2.809 51 T HA 0.447 4.797 4.350 0.000 0.000 0.284 51 T C -0.328 174.542 174.700 0.283 0.000 0.992 51 T CA -0.716 61.530 62.100 0.243 0.000 0.957 51 T CB 1.375 70.371 68.868 0.214 0.000 0.942 51 T HN 0.428 nan 8.240 nan 0.000 0.439 52 T N 3.084 117.792 114.554 0.256 0.000 2.807 52 T HA 0.534 4.884 4.350 0.000 0.000 0.279 52 T C -1.118 173.715 174.700 0.223 0.000 0.993 52 T CA -0.642 61.596 62.100 0.230 0.000 0.970 52 T CB 0.842 69.795 68.868 0.142 0.000 0.950 52 T HN 0.478 nan 8.240 nan 0.000 0.441 53 W N 1.804 123.126 121.300 0.036 0.000 2.819 53 W HA 0.607 5.267 4.660 -0.000 0.000 0.337 53 W C 0.081 176.609 176.519 0.014 0.000 1.077 53 W CA -0.990 56.368 57.345 0.022 0.000 1.226 53 W CB 1.526 30.997 29.460 0.018 0.000 1.419 53 W HN 0.393 nan 8.180 nan 0.000 0.502 54 R N 2.067 122.664 120.500 0.161 0.000 2.532 54 R HA 0.886 5.226 4.340 0.000 0.000 0.295 54 R C -0.633 175.749 176.300 0.137 0.000 0.968 54 R CA -0.340 55.823 56.100 0.105 0.000 0.916 54 R CB 1.371 31.685 30.300 0.023 0.000 1.124 54 R HN 0.625 nan 8.270 nan 0.000 0.463 55 A N 2.613 125.494 122.820 0.101 0.000 2.552 55 A HA 0.470 4.790 4.320 0.000 0.000 0.288 55 A C -1.569 176.043 177.584 0.046 0.000 1.193 55 A CA -0.695 51.395 52.037 0.088 0.000 0.713 55 A CB 1.820 20.878 19.000 0.097 0.000 1.305 55 A HN 0.720 nan 8.150 nan 0.000 0.424 56 E N -0.374 119.848 120.200 0.036 0.000 2.210 56 E HA 0.566 4.916 4.350 0.000 0.000 0.266 56 E C -2.140 174.467 176.600 0.012 0.000 0.883 56 E CA -0.567 55.844 56.400 0.018 0.000 0.761 56 E CB 1.741 31.450 29.700 0.015 0.000 1.156 56 E HN 0.457 nan 8.360 nan 0.000 0.412 57 L N 4.715 125.940 121.223 0.004 0.000 2.372 57 L HA 0.339 4.679 4.340 0.000 0.000 0.273 57 L C -1.048 175.819 176.870 -0.005 0.000 0.989 57 L CA -0.064 54.775 54.840 -0.002 0.000 0.841 57 L CB 1.302 43.358 42.059 -0.006 0.000 1.225 57 L HN 0.645 nan 8.230 nan 0.000 0.414 58 D N 4.576 124.972 120.400 -0.005 0.000 2.708 58 D HA -0.203 4.437 4.640 0.000 0.000 0.236 58 D C 1.116 177.413 176.300 -0.005 0.000 1.146 58 D CA 1.501 55.497 54.000 -0.006 0.000 0.662 58 D CB -0.852 39.942 40.800 -0.009 0.000 1.059 58 D HN 1.192 nan 8.370 nan 0.000 0.428 59 G N -0.628 108.170 108.800 -0.003 0.000 2.162 59 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 59 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 59 G C 0.243 175.141 174.900 -0.005 0.000 0.976 59 G CA 0.748 45.846 45.100 -0.003 0.000 0.655 59 G HN 0.447 nan 8.290 nan 0.000 0.533 60 K N 0.997 121.393 120.400 -0.006 0.000 2.324 60 K HA 0.448 4.768 4.320 0.000 0.000 0.253 60 K C -2.707 173.889 176.600 -0.007 0.000 0.932 60 K CA -1.969 54.313 56.287 -0.009 0.000 0.799 60 K CB 3.075 35.567 32.500 -0.013 0.000 1.154 60 K HN 0.016 nan 8.250 nan 0.000 0.425 61 P HA 0.125 nan 4.420 nan 0.000 0.276 61 P C -0.644 176.650 177.300 -0.010 0.000 1.230 61 P CA -0.304 62.793 63.100 -0.005 0.000 0.776 61 P CB 0.909 32.604 31.700 -0.008 0.000 0.888 62 V N 4.451 124.365 119.914 0.000 0.000 2.789 62 V HA 0.389 4.509 4.120 0.000 0.000 0.311 62 V C 0.189 176.293 176.094 0.015 0.000 1.073 62 V CA -0.804 61.493 62.300 -0.005 0.000 0.921 62 V CB 2.489 34.309 31.823 -0.005 0.000 1.009 62 V HN 0.411 nan 8.190 nan 0.000 0.426 63 I N 3.548 124.121 120.570 0.004 0.000 2.412 63 I HA 0.530 4.700 4.170 0.000 0.000 0.296 63 I C -0.375 175.775 176.117 0.056 0.000 0.987 63 I CA -0.504 60.817 61.300 0.035 0.000 1.180 63 I CB 1.984 39.992 38.000 0.012 0.000 1.340 63 I HN 0.295 nan 8.210 nan 0.000 0.455 64 V N 5.378 125.358 119.914 0.110 0.000 2.444 64 V HA 0.437 4.557 4.120 0.000 0.000 0.294 64 V C -0.433 175.755 176.094 0.158 0.000 1.022 64 V CA -0.519 61.850 62.300 0.116 0.000 0.850 64 V CB 2.051 33.934 31.823 0.100 0.000 0.992 64 V HN 0.892 nan 8.190 nan 0.000 0.426 65 C N 4.954 124.342 119.300 0.146 0.000 2.551 65 C HA 0.698 5.158 4.460 0.000 0.000 0.332 65 C C 0.464 175.563 174.990 0.182 0.000 1.139 65 C CA -0.392 58.735 59.018 0.182 0.000 1.328 65 C CB 1.086 28.935 27.740 0.181 0.000 1.903 65 C HN 1.047 nan 8.230 nan 0.000 0.459 66 S N 3.402 119.218 115.700 0.193 0.000 2.565 66 S HA 0.392 4.862 4.470 0.000 0.000 0.276 66 S C 0.891 175.628 174.600 0.227 0.000 1.326 66 S CA 0.372 58.663 58.200 0.153 0.000 1.045 66 S CB 1.332 64.586 63.200 0.090 0.000 0.918 66 S HN 1.035 nan 8.310 nan 0.000 0.505 67 T N -0.921 113.723 114.554 0.150 0.000 2.990 67 T HA 0.531 4.881 4.350 0.000 0.000 0.249 67 T C 1.170 175.888 174.700 0.030 0.000 1.039 67 T CA 0.255 62.468 62.100 0.188 0.000 1.036 67 T CB -0.820 68.126 68.868 0.131 0.000 0.994 67 T HN 1.915 nan 8.240 nan 0.000 0.489 68 G N 1.524 110.290 108.800 -0.056 0.000 2.828 68 G HA2 -0.107 3.853 3.960 0.000 0.000 0.463 68 G HA3 -0.107 3.853 3.960 0.000 0.000 0.463 68 G C -0.613 174.256 174.900 -0.051 0.000 1.394 68 G CA -0.567 44.468 45.100 -0.110 0.000 0.862 68 G HN 0.634 nan 8.290 nan 0.000 0.540 69 I N 2.140 122.676 120.570 -0.057 0.000 2.416 69 I HA 0.517 4.687 4.170 0.000 0.000 0.288 69 I C 1.127 177.232 176.117 -0.020 0.000 1.051 69 I CA 1.329 62.609 61.300 -0.033 0.000 1.375 69 I CB 0.634 38.608 38.000 -0.043 0.000 1.407 69 I HN 1.976 nan 8.210 nan 0.000 0.516 70 G N 3.876 112.674 108.800 -0.003 0.000 2.587 70 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 70 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 70 G C 0.465 175.369 174.900 0.007 0.000 1.236 70 G CA -0.483 44.618 45.100 0.002 0.000 0.820 70 G HN 0.895 nan 8.290 nan 0.000 0.645 71 G N 0.361 109.164 108.800 0.005 0.000 2.421 71 G HA2 0.102 4.062 3.960 0.000 0.000 0.216 71 G HA3 0.102 4.062 3.960 0.000 0.000 0.216 71 G C 0.164 175.068 174.900 0.008 0.000 1.171 71 G CA 2.023 47.126 45.100 0.004 0.000 0.775 71 G HN 0.686 nan 8.290 nan 0.000 0.543 72 P HA -0.166 nan 4.420 nan 0.000 0.215 72 P C 2.440 179.761 177.300 0.035 0.000 1.163 72 P CA 2.549 65.647 63.100 -0.003 0.000 0.894 72 P CB -0.249 31.444 31.700 -0.011 0.000 0.791 73 S N -2.511 113.224 115.700 0.060 0.000 2.436 73 S HA -0.073 4.397 4.470 0.000 0.000 0.228 73 S C 1.888 176.614 174.600 0.209 0.000 1.014 73 S CA 1.503 59.801 58.200 0.162 0.000 0.950 73 S CB -1.802 61.451 63.200 0.088 0.000 0.784 73 S HN 0.090 nan 8.310 nan 0.000 0.504 74 T N 3.127 117.743 114.554 0.103 0.000 2.746 74 T HA -0.105 4.245 4.350 0.000 0.000 0.267 74 T C 2.325 177.030 174.700 0.009 0.000 1.039 74 T CA 1.781 63.919 62.100 0.064 0.000 1.142 74 T CB -0.683 68.192 68.868 0.013 0.000 0.866 74 T HN 0.786 nan 8.240 nan 0.000 0.444 75 S N 1.295 117.004 115.700 0.015 0.000 2.402 75 S HA -0.023 4.447 4.470 0.000 0.000 0.229 75 S C 2.074 176.685 174.600 0.019 0.000 1.021 75 S CA 0.708 58.923 58.200 0.024 0.000 0.974 75 S CB -0.749 62.545 63.200 0.157 0.000 0.800 75 S HN 0.490 nan 8.310 nan 0.000 0.484 76 I N 2.185 122.754 120.570 -0.001 0.000 2.202 76 I HA -0.115 4.055 4.170 0.000 0.000 0.242 76 I C 3.103 179.129 176.117 -0.152 0.000 1.091 76 I CA 1.174 62.415 61.300 -0.098 0.000 1.368 76 I CB -0.655 37.217 38.000 -0.214 0.000 1.058 76 I HN 0.434 nan 8.210 nan 0.000 0.410 77 A N 0.299 123.044 122.820 -0.124 0.000 1.877 77 A HA -0.143 4.177 4.320 0.000 0.000 0.216 77 A C 2.411 179.975 177.584 -0.034 0.000 1.186 77 A CA 1.738 53.703 52.037 -0.120 0.000 0.620 77 A CB -0.945 18.109 19.000 0.090 0.000 0.822 77 A HN 0.236 nan 8.150 nan 0.000 0.443 78 V N 0.197 120.057 119.914 -0.090 0.000 2.358 78 V HA -0.224 3.896 4.120 0.000 0.000 0.246 78 V C 2.617 178.638 176.094 -0.121 0.000 1.047 78 V CA 2.392 64.542 62.300 -0.250 0.000 1.035 78 V CB -0.714 30.758 31.823 -0.585 0.000 0.658 78 V HN 0.776 nan 8.190 nan 0.000 0.452 79 E N 0.985 121.139 120.200 -0.076 0.000 2.051 79 E HA -0.251 4.099 4.350 0.000 0.000 0.192 79 E C 2.065 178.684 176.600 0.030 0.000 0.991 79 E CA 1.956 58.356 56.400 0.001 0.000 0.799 79 E CB -0.303 29.429 29.700 0.053 0.000 0.748 79 E HN 0.659 nan 8.360 nan 0.000 0.449 80 E N -0.386 119.820 120.200 0.009 0.000 2.208 80 E HA -0.063 4.287 4.350 0.000 0.000 0.193 80 E C 2.123 178.739 176.600 0.027 0.000 0.988 80 E CA 0.703 57.103 56.400 -0.000 0.000 0.828 80 E CB -0.031 29.646 29.700 -0.039 0.000 0.763 80 E HN 0.309 nan 8.360 nan 0.000 0.478 81 L N 0.242 121.517 121.223 0.087 0.000 2.109 81 L HA -0.092 4.248 4.340 0.000 0.000 0.207 81 L C 2.453 179.418 176.870 0.158 0.000 1.086 81 L CA 0.775 55.701 54.840 0.142 0.000 0.760 81 L CB -0.226 41.999 42.059 0.277 0.000 0.910 81 L HN 0.130 nan 8.230 nan 0.000 0.437 82 A N -0.731 122.226 122.820 0.228 0.000 1.930 82 A HA -0.233 4.087 4.320 0.000 0.000 0.217 82 A C 2.186 179.818 177.584 0.081 0.000 1.175 82 A CA 1.301 53.452 52.037 0.190 0.000 0.627 82 A CB -0.382 18.735 19.000 0.194 0.000 0.815 82 A HN 0.442 nan 8.150 nan 0.000 0.443 83 Q N -0.706 119.125 119.800 0.051 0.000 2.170 83 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 83 Q C 1.696 177.695 176.000 -0.001 0.000 0.976 83 Q CA 1.161 56.972 55.803 0.012 0.000 0.858 83 Q CB -0.220 28.510 28.738 -0.014 0.000 0.907 83 Q HN 0.689 nan 8.270 nan 0.000 0.433 84 L N -1.768 119.458 121.223 0.005 0.000 2.492 84 L HA 0.104 4.444 4.340 0.000 0.000 0.223 84 L C 1.254 178.117 176.870 -0.011 0.000 1.132 84 L CA 0.639 55.474 54.840 -0.009 0.000 0.850 84 L CB 0.350 42.404 42.059 -0.008 0.000 0.966 84 L HN 0.407 nan 8.230 nan 0.000 0.454 85 G N -0.653 108.145 108.800 -0.003 0.000 2.227 85 G HA2 -0.151 3.809 3.960 0.000 0.000 0.168 85 G HA3 -0.151 3.809 3.960 0.000 0.000 0.168 85 G C 0.193 175.068 174.900 -0.041 0.000 1.006 85 G CA -0.740 44.350 45.100 -0.016 0.000 0.684 85 G HN 0.020 nan 8.290 nan 0.000 0.489 86 I N 1.498 122.030 120.570 -0.063 0.000 2.533 86 I HA 0.311 4.481 4.170 0.000 0.000 0.284 86 I C 1.303 177.313 176.117 -0.177 0.000 1.109 86 I CA 0.192 61.370 61.300 -0.203 0.000 1.412 86 I CB 1.016 38.793 38.000 -0.371 0.000 1.396 86 I HN 0.099 nan 8.210 nan 0.000 0.543 87 R N 3.032 123.409 120.500 -0.204 0.000 2.394 87 R HA 0.179 4.519 4.340 0.000 0.000 0.220 87 R C -0.079 176.174 176.300 -0.078 0.000 0.887 87 R CA 0.285 56.349 56.100 -0.061 0.000 1.034 87 R CB 0.486 30.774 30.300 -0.020 0.000 1.179 87 R HN 0.519 nan 8.270 nan 0.000 0.561 88 T N 1.447 115.835 114.554 -0.278 0.000 2.812 88 T HA 0.574 4.924 4.350 0.000 0.000 0.282 88 T C -0.932 173.531 174.700 -0.395 0.000 0.990 88 T CA -0.272 61.721 62.100 -0.178 0.000 0.960 88 T CB 1.157 69.964 68.868 -0.102 0.000 0.948 88 T HN -0.164 nan 8.240 nan 0.000 0.438 89 F N 2.593 122.541 119.950 -0.004 0.000 2.493 89 F HA 0.577 5.104 4.527 0.000 0.000 0.329 89 F C -0.290 175.508 175.800 -0.004 0.000 1.126 89 F CA -1.062 56.936 58.000 -0.003 0.000 0.937 89 F CB 1.372 40.366 39.000 -0.009 0.000 1.146 89 F HN 0.214 nan 8.300 nan 0.000 0.442 90 L N 4.155 125.462 121.223 0.141 0.000 2.343 90 L HA 0.550 4.890 4.340 0.000 0.000 0.278 90 L C -0.219 176.701 176.870 0.083 0.000 0.996 90 L CA -0.708 54.183 54.840 0.084 0.000 0.831 90 L CB 1.941 44.020 42.059 0.034 0.000 1.232 90 L HN 0.585 nan 8.230 nan 0.000 0.413 91 R N 3.486 124.029 120.500 0.071 0.000 2.349 91 R HA 0.677 5.017 4.340 0.000 0.000 0.299 91 R C -1.122 175.199 176.300 0.035 0.000 1.027 91 R CA -0.405 55.728 56.100 0.056 0.000 0.958 91 R CB 1.464 31.791 30.300 0.045 0.000 1.047 91 R HN 0.634 nan 8.270 nan 0.000 0.468 92 I N 3.370 123.959 120.570 0.031 0.000 2.498 92 I HA 0.707 4.877 4.170 0.000 0.000 0.290 92 I C -0.825 175.304 176.117 0.020 0.000 1.032 92 I CA -0.166 61.147 61.300 0.021 0.000 1.073 92 I CB 2.025 40.034 38.000 0.014 0.000 1.251 92 I HN 0.789 nan 8.210 nan 0.000 0.426 93 G N 3.577 112.388 108.800 0.019 0.000 2.663 93 G HA2 0.579 4.539 3.960 0.000 0.000 0.299 93 G HA3 0.579 4.539 3.960 0.000 0.000 0.299 93 G C -1.089 173.824 174.900 0.022 0.000 1.372 93 G CA -0.229 44.882 45.100 0.019 0.000 0.781 93 G HN 0.612 nan 8.290 nan 0.000 0.491 94 T N -2.570 111.998 114.554 0.025 0.000 2.927 94 T HA 0.756 5.106 4.350 0.000 0.000 0.281 94 T C -0.120 174.605 174.700 0.041 0.000 0.998 94 T CA -0.407 61.712 62.100 0.031 0.000 1.019 94 T CB 1.991 70.877 68.868 0.030 0.000 1.061 94 T HN 0.977 nan 8.240 nan 0.000 0.518 95 T N -0.885 113.693 114.554 0.041 0.000 2.840 95 T HA 0.635 4.985 4.350 0.000 0.000 0.317 95 T C -0.864 173.859 174.700 0.039 0.000 1.401 95 T CA -0.453 61.672 62.100 0.043 0.000 1.028 95 T CB 1.339 70.224 68.868 0.027 0.000 1.317 95 T HN 1.159 nan 8.240 nan 0.000 0.495 96 G N 1.421 110.247 108.800 0.043 0.000 2.437 96 G HA2 0.670 4.630 3.960 0.000 0.000 0.315 96 G HA3 0.670 4.630 3.960 0.000 0.000 0.315 96 G C -0.176 174.737 174.900 0.020 0.000 1.210 96 G CA -0.218 44.903 45.100 0.034 0.000 0.943 96 G HN 0.958 nan 8.290 nan 0.000 0.471 97 A N 2.169 124.980 122.820 -0.016 0.000 2.340 97 A HA 0.581 4.901 4.320 0.000 0.000 0.268 97 A C 1.069 178.617 177.584 -0.060 0.000 1.100 97 A CA -0.505 51.492 52.037 -0.067 0.000 0.803 97 A CB 0.304 19.242 19.000 -0.104 0.000 1.043 97 A HN 1.258 nan 8.150 nan 0.000 0.488 98 I N -2.032 118.480 120.570 -0.098 0.000 4.154 98 I HA 0.237 4.407 4.170 0.000 0.000 0.334 98 I C -0.098 175.976 176.117 -0.072 0.000 1.371 98 I CA -0.285 60.976 61.300 -0.064 0.000 1.110 98 I CB 0.184 38.133 38.000 -0.084 0.000 1.085 98 I HN 0.335 nan 8.210 nan 0.000 0.398 99 Q N 2.077 121.791 119.800 -0.142 0.000 2.256 99 Q HA 0.369 4.709 4.340 0.000 0.000 0.257 99 Q C -1.919 173.969 176.000 -0.187 0.000 0.936 99 Q CA -1.897 53.810 55.803 -0.160 0.000 0.903 99 Q CB 1.874 30.441 28.738 -0.285 0.000 1.263 99 Q HN -0.009 nan 8.270 nan 0.000 0.440 100 P HA -0.158 nan 4.420 nan 0.000 0.220 100 P C 0.752 178.037 177.300 -0.025 0.000 1.148 100 P CA 1.489 64.577 63.100 -0.020 0.000 0.803 100 P CB 0.115 31.838 31.700 0.039 0.000 0.782 101 H N -2.142 116.894 119.070 -0.057 0.000 2.529 101 H HA 0.161 4.717 4.556 0.000 0.000 0.277 101 H C 0.651 175.932 175.328 -0.079 0.000 0.999 101 H CA -0.063 55.954 56.048 -0.052 0.000 1.256 101 H CB -1.005 28.729 29.762 -0.046 0.000 1.402 101 H HN 0.043 nan 8.280 nan 0.000 0.566 102 I N 2.868 123.090 120.570 -0.581 0.000 2.337 102 I HA 0.055 4.225 4.170 0.000 0.000 0.291 102 I C -0.199 175.831 176.117 -0.144 0.000 1.046 102 I CA -0.346 60.699 61.300 -0.425 0.000 1.324 102 I CB 0.478 38.123 38.000 -0.590 0.000 1.409 102 I HN 0.340 nan 8.210 nan 0.000 0.494 103 N N 5.106 123.796 118.700 -0.017 0.000 2.489 103 N HA 0.310 5.050 4.740 0.000 0.000 0.284 103 N C -0.483 175.029 175.510 0.003 0.000 1.158 103 N CA -0.610 52.440 53.050 0.000 0.000 0.965 103 N CB 1.886 40.389 38.487 0.026 0.000 1.195 103 N HN 0.161 nan 8.380 nan 0.000 0.506 104 V N 0.858 120.770 119.914 -0.003 0.000 2.540 104 V HA 0.222 4.342 4.120 0.000 0.000 0.297 104 V C 1.453 177.542 176.094 -0.009 0.000 1.024 104 V CA 1.439 63.737 62.300 -0.004 0.000 1.105 104 V CB 0.119 31.939 31.823 -0.005 0.000 0.938 104 V HN 1.064 nan 8.190 nan 0.000 0.482 105 G N 3.876 112.670 108.800 -0.010 0.000 2.218 105 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 105 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 105 G C -0.067 174.823 174.900 -0.016 0.000 0.994 105 G CA -0.043 45.036 45.100 -0.036 0.000 0.637 105 G HN 0.661 nan 8.290 nan 0.000 0.505 106 D N 0.142 120.558 120.400 0.028 0.000 2.357 106 D HA 0.508 5.148 4.640 0.000 0.000 0.242 106 D C 0.526 176.873 176.300 0.078 0.000 1.153 106 D CA 0.091 54.133 54.000 0.070 0.000 0.918 106 D CB 1.678 42.572 40.800 0.158 0.000 1.181 106 D HN 0.219 nan 8.370 nan 0.000 0.435 107 V N 1.811 121.773 119.914 0.080 0.000 2.459 107 V HA 0.406 4.526 4.120 0.000 0.000 0.295 107 V C -0.085 176.052 176.094 0.072 0.000 1.029 107 V CA -0.743 61.600 62.300 0.071 0.000 0.874 107 V CB 1.295 33.157 31.823 0.065 0.000 0.985 107 V HN 0.270 nan 8.190 nan 0.000 0.438 108 L N 5.051 126.312 121.223 0.063 0.000 2.333 108 L HA 0.690 5.030 4.340 0.000 0.000 0.280 108 L C -0.745 176.146 176.870 0.036 0.000 1.004 108 L CA -0.820 54.059 54.840 0.065 0.000 0.820 108 L CB 1.994 44.086 42.059 0.055 0.000 1.247 108 L HN 0.319 nan 8.230 nan 0.000 0.416 109 V N 1.389 121.322 119.914 0.032 0.000 2.398 109 V HA 0.370 4.490 4.120 0.000 0.000 0.286 109 V C 0.211 176.314 176.094 0.015 0.000 1.026 109 V CA -0.409 61.900 62.300 0.014 0.000 0.868 109 V CB 1.811 33.634 31.823 0.001 0.000 0.982 109 V HN 0.748 nan 8.190 nan 0.000 0.443 110 T N 3.201 117.760 114.554 0.008 0.000 2.743 110 T HA 0.236 4.586 4.350 0.000 0.000 0.293 110 T C 1.276 175.981 174.700 0.008 0.000 0.945 110 T CA 0.155 62.258 62.100 0.004 0.000 1.030 110 T CB 1.287 70.153 68.868 -0.003 0.000 0.912 110 T HN 0.971 nan 8.240 nan 0.000 0.483 111 T N 0.694 115.255 114.554 0.011 0.000 2.937 111 T HA 0.490 4.840 4.350 0.000 0.000 0.260 111 T C 0.738 175.447 174.700 0.016 0.000 1.051 111 T CA 0.281 62.394 62.100 0.022 0.000 1.141 111 T CB 0.168 69.055 68.868 0.031 0.000 0.879 111 T HN 0.757 nan 8.240 nan 0.000 0.459 112 A N -0.013 122.807 122.820 -0.000 0.000 2.601 112 A HA 0.688 5.008 4.320 0.000 0.000 0.291 112 A C -1.092 176.474 177.584 -0.030 0.000 1.075 112 A CA -0.847 51.185 52.037 -0.009 0.000 0.671 112 A CB 1.284 20.277 19.000 -0.012 0.000 1.277 112 A HN 0.214 nan 8.150 nan 0.000 0.417 113 S N -0.343 115.337 115.700 -0.033 0.000 2.536 113 S HA 0.600 5.070 4.470 0.000 0.000 0.298 113 S C -0.427 174.123 174.600 -0.084 0.000 1.083 113 S CA -0.555 57.608 58.200 -0.062 0.000 0.995 113 S CB 1.700 64.875 63.200 -0.042 0.000 1.058 113 S HN 0.891 nan 8.310 nan 0.000 0.488 114 V N 3.153 122.968 119.914 -0.166 0.000 2.521 114 V HA 0.205 4.325 4.120 0.000 0.000 0.286 114 V C 0.549 176.567 176.094 -0.126 0.000 1.034 114 V CA -0.057 62.110 62.300 -0.221 0.000 1.045 114 V CB 0.004 31.502 31.823 -0.542 0.000 0.974 114 V HN 0.697 nan 8.190 nan 0.000 0.480 115 R N 5.301 125.779 120.500 -0.037 0.000 2.608 115 R HA 0.343 4.683 4.340 0.000 0.000 0.277 115 R C -0.016 176.336 176.300 0.086 0.000 1.341 115 R CA -0.135 55.985 56.100 0.035 0.000 1.199 115 R CB 0.093 30.436 30.300 0.071 0.000 1.156 115 R HN 0.670 nan 8.270 nan 0.000 0.558 116 L N 2.329 123.610 121.223 0.096 0.000 2.912 116 L HA 0.164 4.504 4.340 0.000 0.000 0.240 116 L C 0.177 177.150 176.870 0.171 0.000 1.262 116 L CA -0.287 54.680 54.840 0.211 0.000 1.058 116 L CB -0.674 41.553 42.059 0.280 0.000 1.383 116 L HN 0.515 nan 8.230 nan 0.000 0.512 117 D N -1.313 119.161 120.400 0.122 0.000 2.553 117 D HA 0.326 4.966 4.640 0.000 0.000 0.249 117 D C 0.696 177.053 176.300 0.095 0.000 1.062 117 D CA -0.362 53.692 54.000 0.091 0.000 1.085 117 D CB 1.956 42.791 40.800 0.059 0.000 1.350 117 D HN -0.067 nan 8.370 nan 0.000 0.575 118 G N -0.989 107.850 108.800 0.065 0.000 2.720 118 G HA2 0.217 4.177 3.960 0.000 0.000 0.204 118 G HA3 0.217 4.177 3.960 0.000 0.000 0.204 118 G C 1.307 176.220 174.900 0.021 0.000 1.113 118 G CA 0.596 45.736 45.100 0.066 0.000 0.805 118 G HN 0.615 nan 8.290 nan 0.000 0.536 119 A N 1.742 124.524 122.820 -0.062 0.000 1.972 119 A HA -0.006 4.314 4.320 0.000 0.000 0.219 119 A C 2.670 180.334 177.584 0.133 0.000 1.169 119 A CA 2.388 54.341 52.037 -0.139 0.000 0.635 119 A CB -0.665 18.301 19.000 -0.057 0.000 0.810 119 A HN 0.718 nan 8.150 nan 0.000 0.446 120 S N 0.305 116.103 115.700 0.163 0.000 2.383 120 S HA -0.140 4.330 4.470 0.000 0.000 0.229 120 S C 1.735 176.488 174.600 0.255 0.000 1.030 120 S CA 1.538 59.873 58.200 0.225 0.000 1.002 120 S CB -0.781 62.502 63.200 0.138 0.000 0.829 120 S HN 0.453 nan 8.310 nan 0.000 0.467 121 L N 0.808 122.161 121.223 0.217 0.000 2.362 121 L HA -0.006 4.334 4.340 0.000 0.000 0.219 121 L C 2.393 179.360 176.870 0.161 0.000 1.134 121 L CA 1.116 56.067 54.840 0.185 0.000 0.807 121 L CB -0.732 41.429 42.059 0.169 0.000 0.927 121 L HN 0.493 nan 8.230 nan 0.000 0.447 122 H N -1.772 117.259 119.070 -0.065 0.000 2.556 122 H HA 0.009 4.565 4.556 0.000 0.000 0.268 122 H C 1.312 176.326 175.328 -0.523 0.000 0.996 122 H CA 0.633 56.502 56.048 -0.298 0.000 1.157 122 H CB 0.381 29.897 29.762 -0.410 0.000 1.355 122 H HN 0.360 nan 8.280 nan 0.000 0.597 123 F N -0.350 119.629 119.950 0.048 0.000 2.619 123 F HA 0.419 4.946 4.527 0.000 0.000 0.281 123 F C 0.877 176.598 175.800 -0.131 0.000 1.065 123 F CA -0.017 57.955 58.000 -0.047 0.000 1.304 123 F CB 0.982 39.942 39.000 -0.067 0.000 1.059 123 F HN -0.046 nan 8.300 nan 0.000 0.648 124 A N 0.413 123.265 122.820 0.053 0.000 2.574 124 A HA 0.637 4.957 4.320 0.000 0.000 0.297 124 A C -2.778 174.827 177.584 0.034 0.000 1.062 124 A CA -1.481 50.507 52.037 -0.082 0.000 0.686 124 A CB 0.678 19.434 19.000 -0.406 0.000 1.285 124 A HN -0.172 nan 8.150 nan 0.000 0.403 125 P HA 0.114 nan 4.420 nan 0.000 0.270 125 P C 0.875 178.258 177.300 0.138 0.000 1.223 125 P CA -0.306 62.845 63.100 0.085 0.000 0.785 125 P CB 0.681 32.427 31.700 0.076 0.000 0.923 126 L N 1.777 123.069 121.223 0.116 0.000 2.129 126 L HA -0.215 4.125 4.340 0.000 0.000 0.212 126 L C 2.305 179.255 176.870 0.133 0.000 1.087 126 L CA 1.905 56.818 54.840 0.123 0.000 0.757 126 L CB -1.217 40.901 42.059 0.098 0.000 0.896 126 L HN 0.475 nan 8.230 nan 0.000 0.434 127 E N -1.111 119.166 120.200 0.128 0.000 2.265 127 E HA -0.258 4.092 4.350 0.000 0.000 0.196 127 E C 0.795 177.471 176.600 0.127 0.000 0.996 127 E CA 0.193 56.658 56.400 0.108 0.000 0.832 127 E CB -0.761 28.993 29.700 0.089 0.000 0.756 127 E HN 0.412 nan 8.360 nan 0.000 0.491 128 F N 4.288 124.261 119.950 0.038 0.000 2.495 128 F HA 0.193 4.720 4.527 0.000 0.000 0.365 128 F C -1.961 173.859 175.800 0.032 0.000 1.090 128 F CA -2.569 55.453 58.000 0.036 0.000 1.235 128 F CB 0.654 39.681 39.000 0.045 0.000 1.119 128 F HN -0.151 nan 8.300 nan 0.000 0.562 129 P HA 0.140 nan 4.420 nan 0.000 0.276 129 P C -1.167 176.134 177.300 0.002 0.000 1.235 129 P CA -0.367 62.642 63.100 -0.152 0.000 0.772 129 P CB 1.179 32.728 31.700 -0.252 0.000 0.871 130 A N 4.080 126.940 122.820 0.067 0.000 3.063 130 A HA 0.252 4.572 4.320 0.000 0.000 0.263 130 A C 0.290 177.898 177.584 0.041 0.000 1.736 130 A CA -0.305 51.786 52.037 0.089 0.000 1.408 130 A CB -0.935 18.102 19.000 0.062 0.000 1.108 130 A HN 0.471 nan 8.150 nan 0.000 0.621 131 V N 1.636 121.573 119.914 0.039 0.000 2.532 131 V HA 0.700 4.820 4.120 0.000 0.000 0.295 131 V C 0.623 176.745 176.094 0.045 0.000 1.041 131 V CA -0.176 62.136 62.300 0.020 0.000 0.926 131 V CB 1.452 33.264 31.823 -0.018 0.000 0.992 131 V HN 0.882 nan 8.190 nan 0.000 0.457 132 A N 4.132 126.977 122.820 0.043 0.000 2.304 132 A HA 0.437 4.757 4.320 0.000 0.000 0.271 132 A C -0.031 177.598 177.584 0.075 0.000 1.091 132 A CA -0.347 51.720 52.037 0.051 0.000 0.812 132 A CB 0.287 19.309 19.000 0.036 0.000 1.056 132 A HN 1.010 nan 8.150 nan 0.000 0.489 133 D N 0.085 120.531 120.400 0.077 0.000 2.424 133 D HA 0.107 4.747 4.640 0.000 0.000 0.244 133 D C 0.666 177.037 176.300 0.118 0.000 1.134 133 D CA 0.077 54.138 54.000 0.102 0.000 0.881 133 D CB 0.160 41.011 40.800 0.085 0.000 1.191 133 D HN 0.402 nan 8.370 nan 0.000 0.445 134 F N 2.727 122.685 119.950 0.014 0.000 2.171 134 F HA -0.088 4.439 4.527 0.000 0.000 0.300 134 F C 1.830 177.636 175.800 0.009 0.000 1.090 134 F CA 1.297 59.302 58.000 0.008 0.000 1.293 134 F CB 0.182 39.185 39.000 0.005 0.000 1.013 134 F HN 0.530 nan 8.300 nan 0.000 0.486 135 E N -0.620 119.578 120.200 -0.003 0.000 2.106 135 E HA -0.207 4.143 4.350 0.000 0.000 0.192 135 E C 2.316 178.843 176.600 -0.122 0.000 0.984 135 E CA 1.379 57.724 56.400 -0.092 0.000 0.806 135 E CB -0.390 29.323 29.700 0.023 0.000 0.750 135 E HN 0.446 nan 8.360 nan 0.000 0.458 136 C N 0.403 119.665 119.300 -0.062 0.000 2.446 136 C HA -0.082 4.378 4.460 0.000 0.000 0.277 136 C C 2.854 177.794 174.990 -0.084 0.000 1.275 136 C CA 1.031 60.020 59.018 -0.050 0.000 1.727 136 C CB -0.870 26.869 27.740 -0.002 0.000 2.010 136 C HN 0.497 nan 8.230 nan 0.000 0.486 137 T N 0.616 115.104 114.554 -0.110 0.000 2.746 137 T HA -0.157 4.193 4.350 0.000 0.000 0.267 137 T C 1.801 176.387 174.700 -0.189 0.000 1.039 137 T CA 2.127 64.153 62.100 -0.122 0.000 1.142 137 T CB -0.523 68.288 68.868 -0.096 0.000 0.866 137 T HN 0.583 nan 8.240 nan 0.000 0.444 138 T N 2.022 116.376 114.554 -0.333 0.000 2.746 138 T HA -0.038 4.312 4.350 0.000 0.000 0.267 138 T C 2.412 177.002 174.700 -0.182 0.000 1.039 138 T CA 1.198 63.099 62.100 -0.332 0.000 1.142 138 T CB -0.545 68.016 68.868 -0.511 0.000 0.866 138 T HN 0.441 nan 8.240 nan 0.000 0.444 139 A N 0.962 123.693 122.820 -0.148 0.000 1.933 139 A HA 0.041 4.361 4.320 0.000 0.000 0.218 139 A C 2.290 179.829 177.584 -0.075 0.000 1.175 139 A CA 1.149 53.130 52.037 -0.094 0.000 0.628 139 A CB -0.765 18.191 19.000 -0.073 0.000 0.814 139 A HN 0.467 nan 8.150 nan 0.000 0.444 140 L N -0.827 120.352 121.223 -0.073 0.000 2.056 140 L HA -0.122 4.218 4.340 0.000 0.000 0.207 140 L C 2.519 179.356 176.870 -0.055 0.000 1.078 140 L CA 0.825 55.632 54.840 -0.054 0.000 0.749 140 L CB -0.438 41.596 42.059 -0.042 0.000 0.901 140 L HN 0.232 nan 8.230 nan 0.000 0.433 141 V N -0.216 119.659 119.914 -0.066 0.000 2.295 141 V HA -0.272 3.848 4.120 0.000 0.000 0.246 141 V C 2.360 178.420 176.094 -0.056 0.000 1.049 141 V CA 1.799 64.064 62.300 -0.059 0.000 1.024 141 V CB -0.395 31.389 31.823 -0.066 0.000 0.648 141 V HN 0.450 nan 8.190 nan 0.000 0.447 142 E N -0.125 120.036 120.200 -0.064 0.000 2.152 142 E HA -0.121 4.229 4.350 0.000 0.000 0.192 142 E C 2.265 178.835 176.600 -0.050 0.000 0.983 142 E CA 1.091 57.458 56.400 -0.055 0.000 0.818 142 E CB -0.208 29.457 29.700 -0.058 0.000 0.758 142 E HN 0.603 nan 8.360 nan 0.000 0.467 143 A N 1.311 124.099 122.820 -0.054 0.000 1.968 143 A HA 0.004 4.324 4.320 0.000 0.000 0.217 143 A C 2.337 179.883 177.584 -0.062 0.000 1.169 143 A CA 1.318 53.322 52.037 -0.055 0.000 0.638 143 A CB -0.318 18.649 19.000 -0.054 0.000 0.812 143 A HN 0.269 nan 8.150 nan 0.000 0.446 144 A N -0.277 122.508 122.820 -0.058 0.000 1.930 144 A HA -0.117 4.204 4.320 0.000 0.000 0.217 144 A C 2.104 179.657 177.584 -0.052 0.000 1.175 144 A CA 1.811 53.813 52.037 -0.058 0.000 0.627 144 A CB -0.367 18.608 19.000 -0.043 0.000 0.815 144 A HN 0.485 nan 8.150 nan 0.000 0.443 145 K N -0.583 119.790 120.400 -0.045 0.000 2.217 145 K HA -0.033 4.287 4.320 0.000 0.000 0.202 145 K C 2.274 178.853 176.600 -0.036 0.000 1.051 145 K CA 1.080 57.346 56.287 -0.036 0.000 0.952 145 K CB -0.106 32.374 32.500 -0.033 0.000 0.736 145 K HN 0.415 nan 8.250 nan 0.000 0.453 146 S N 0.875 116.549 115.700 -0.043 0.000 2.368 146 S HA -0.111 4.359 4.470 0.000 0.000 0.224 146 S C 1.765 176.336 174.600 -0.048 0.000 1.029 146 S CA 1.424 59.599 58.200 -0.042 0.000 0.988 146 S CB -0.129 63.044 63.200 -0.044 0.000 0.838 146 S HN 0.462 nan 8.310 nan 0.000 0.462 147 I N -1.242 119.285 120.570 -0.071 0.000 3.419 147 I HA 0.406 4.576 4.170 0.000 0.000 0.286 147 I C 0.781 176.859 176.117 -0.066 0.000 1.268 147 I CA 0.479 61.724 61.300 -0.093 0.000 1.414 147 I CB -0.466 37.431 38.000 -0.172 0.000 1.074 147 I HN 0.203 nan 8.210 nan 0.000 0.457 148 G N 1.307 110.083 108.800 -0.039 0.000 2.905 148 G HA2 0.233 4.193 3.960 0.000 0.000 0.245 148 G HA3 0.233 4.193 3.960 0.000 0.000 0.245 148 G C -0.367 174.570 174.900 0.061 0.000 1.004 148 G CA -0.177 44.925 45.100 0.004 0.000 1.089 148 G HN 1.084 nan 8.290 nan 0.000 0.456 149 A N 1.908 124.761 122.820 0.054 0.000 2.539 149 A HA 0.932 5.252 4.320 0.000 0.000 0.296 149 A C 0.216 177.818 177.584 0.030 0.000 1.073 149 A CA 0.018 52.131 52.037 0.127 0.000 0.700 149 A CB 1.386 20.477 19.000 0.152 0.000 1.296 149 A HN 1.345 nan 8.150 nan 0.000 0.405 150 T N 2.843 117.406 114.554 0.015 0.000 2.750 150 T HA 0.439 4.789 4.350 0.000 0.000 0.286 150 T C 0.042 174.656 174.700 -0.144 0.000 0.911 150 T CA 0.611 62.668 62.100 -0.072 0.000 1.130 150 T CB -0.366 68.477 68.868 -0.042 0.000 0.873 150 T HN 0.598 nan 8.240 nan 0.000 0.536 151 T N 4.476 118.889 114.554 -0.235 0.000 2.856 151 T HA 0.411 4.761 4.350 0.000 0.000 0.283 151 T C -0.504 173.953 174.700 -0.405 0.000 1.008 151 T CA -0.827 61.145 62.100 -0.213 0.000 0.997 151 T CB 0.990 69.803 68.868 -0.093 0.000 0.992 151 T HN 0.529 nan 8.240 nan 0.000 0.454 152 H N 0.950 120.038 119.070 0.030 0.000 2.589 152 H HA 0.539 5.095 4.556 0.000 0.000 0.351 152 H C -0.983 174.360 175.328 0.024 0.000 1.074 152 H CA -0.539 55.533 56.048 0.040 0.000 1.203 152 H CB 1.838 31.630 29.762 0.050 0.000 1.558 152 H HN 0.290 nan 8.280 nan 0.000 0.522 153 V N 2.213 122.207 119.914 0.133 0.000 2.448 153 V HA 0.746 4.866 4.120 0.000 0.000 0.295 153 V C 0.593 176.730 176.094 0.072 0.000 1.025 153 V CA -0.237 62.107 62.300 0.074 0.000 0.859 153 V CB 1.343 33.191 31.823 0.042 0.000 0.988 153 V HN 1.088 nan 8.190 nan 0.000 0.431 154 G N 3.072 111.901 108.800 0.047 0.000 2.392 154 G HA2 0.396 4.356 3.960 0.000 0.000 0.260 154 G HA3 0.396 4.356 3.960 0.000 0.000 0.260 154 G C -1.440 173.463 174.900 0.005 0.000 1.226 154 G CA -0.391 44.727 45.100 0.031 0.000 0.913 154 G HN 0.521 nan 8.290 nan 0.000 0.483 155 V N 0.781 120.687 119.914 -0.013 0.000 2.567 155 V HA 0.669 4.789 4.120 0.000 0.000 0.289 155 V C 0.231 176.276 176.094 -0.081 0.000 1.049 155 V CA -0.090 62.184 62.300 -0.044 0.000 0.969 155 V CB 1.397 33.191 31.823 -0.049 0.000 0.995 155 V HN 0.775 nan 8.190 nan 0.000 0.471 156 T N 3.342 117.834 114.554 -0.102 0.000 2.841 156 T HA 0.655 5.005 4.350 0.000 0.000 0.283 156 T C -0.139 174.441 174.700 -0.201 0.000 1.000 156 T CA -0.301 61.718 62.100 -0.135 0.000 0.977 156 T CB 1.657 70.479 68.868 -0.078 0.000 0.979 156 T HN 0.913 nan 8.240 nan 0.000 0.446 157 A N 2.176 124.823 122.820 -0.288 0.000 2.276 157 A HA 0.634 4.954 4.320 0.000 0.000 0.300 157 A C 0.326 177.857 177.584 -0.089 0.000 1.235 157 A CA -0.453 51.382 52.037 -0.336 0.000 0.867 157 A CB 0.414 19.042 19.000 -0.620 0.000 1.137 157 A HN 0.630 nan 8.150 nan 0.000 0.527 158 S N 2.033 117.695 115.700 -0.063 0.000 2.520 158 S HA 0.528 4.998 4.470 0.000 0.000 0.324 158 S C -0.145 174.475 174.600 0.033 0.000 1.069 158 S CA -0.321 57.882 58.200 0.005 0.000 1.121 158 S CB 0.352 63.547 63.200 -0.009 0.000 0.971 158 S HN 1.032 nan 8.310 nan 0.000 0.463 159 S N 3.209 118.932 115.700 0.038 0.000 2.549 159 S HA 0.394 4.864 4.470 0.000 0.000 0.297 159 S C 0.420 175.013 174.600 -0.012 0.000 1.115 159 S CA -0.584 57.620 58.200 0.005 0.000 1.059 159 S CB 1.282 64.429 63.200 -0.088 0.000 1.046 159 S HN 0.679 nan 8.310 nan 0.000 0.506 160 D N 1.754 122.152 120.400 -0.003 0.000 2.347 160 D HA 0.113 4.753 4.640 0.000 0.000 0.215 160 D C 0.761 177.053 176.300 -0.014 0.000 0.976 160 D CA 0.862 54.864 54.000 0.004 0.000 0.884 160 D CB 0.182 41.000 40.800 0.031 0.000 0.915 160 D HN 0.732 nan 8.370 nan 0.000 0.526 161 T N -3.855 110.659 114.554 -0.067 0.000 2.916 161 T HA 0.302 4.652 4.350 0.000 0.000 0.292 161 T C 0.488 175.140 174.700 -0.081 0.000 1.055 161 T CA -0.875 61.199 62.100 -0.043 0.000 1.009 161 T CB 1.293 70.126 68.868 -0.058 0.000 1.118 161 T HN -0.129 nan 8.240 nan 0.000 0.497 162 F N -0.211 119.622 119.950 -0.195 0.000 2.473 162 F HA 0.235 4.762 4.527 0.000 0.000 0.294 162 F C 1.015 176.509 175.800 -0.511 0.000 1.103 162 F CA 0.563 58.336 58.000 -0.379 0.000 1.442 162 F CB -0.020 38.695 39.000 -0.475 0.000 1.097 162 F HN 0.676 nan 8.300 nan 0.000 0.547 163 Y N 0.596 120.842 120.300 -0.090 0.000 2.296 163 Y HA 0.165 4.715 4.550 0.000 0.000 0.271 163 Y C -0.479 175.246 175.900 -0.290 0.000 1.102 163 Y CA 0.440 58.442 58.100 -0.163 0.000 1.147 163 Y CB -1.914 36.537 38.460 -0.016 0.000 1.070 163 Y HN -0.207 nan 8.280 nan 0.000 0.495 164 P HA -0.066 nan 4.420 nan 0.000 0.217 164 P C 1.509 178.551 177.300 -0.431 0.000 1.151 164 P CA 2.121 65.087 63.100 -0.222 0.000 0.828 164 P CB -0.181 31.442 31.700 -0.129 0.000 0.788 165 G N -0.115 108.325 108.800 -0.600 0.000 2.509 165 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 165 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 165 G C 1.348 175.861 174.900 -0.644 0.000 1.124 165 G CA 0.269 44.780 45.100 -0.982 0.000 0.776 165 G HN 0.367 nan 8.290 nan 0.000 0.547 166 Q N -0.549 118.853 119.800 -0.663 0.000 2.188 166 Q HA 0.200 4.540 4.340 0.000 0.000 0.212 166 Q C -0.097 175.595 176.000 -0.514 0.000 0.846 166 Q CA -0.308 54.890 55.803 -1.008 0.000 0.989 166 Q CB 0.528 28.516 28.738 -1.250 0.000 1.114 166 Q HN 0.506 nan 8.270 nan 0.000 0.488 167 E N 1.575 121.589 120.200 -0.310 0.000 2.252 167 E HA -0.227 4.123 4.350 0.000 0.000 0.218 167 E C -0.860 175.606 176.600 -0.224 0.000 1.253 167 E CA 0.265 56.536 56.400 -0.215 0.000 0.705 167 E CB -0.388 29.328 29.700 0.028 0.000 1.172 167 E HN 0.336 nan 8.360 nan 0.000 0.369 168 R N 0.102 120.440 120.500 -0.269 0.000 2.312 168 R HA 0.237 4.577 4.340 0.000 0.000 0.311 168 R C 0.311 176.508 176.300 -0.171 0.000 1.004 168 R CA -0.194 55.842 56.100 -0.107 0.000 0.902 168 R CB 0.554 30.848 30.300 -0.010 0.000 1.073 168 R HN 0.192 nan 8.270 nan 0.000 0.457 169 Y N -0.308 120.023 120.300 0.052 0.000 2.442 169 Y HA 0.047 4.597 4.550 0.000 0.000 0.250 169 Y C 0.601 176.525 175.900 0.040 0.000 1.113 169 Y CA -0.097 58.028 58.100 0.040 0.000 1.273 169 Y CB 0.575 39.050 38.460 0.025 0.000 1.138 169 Y HN 0.538 nan 8.280 nan 0.000 0.522 170 D N 1.466 121.977 120.400 0.183 0.000 2.688 170 D HA 0.104 4.744 4.640 0.000 0.000 0.228 170 D C 0.097 176.447 176.300 0.083 0.000 1.116 170 D CA 0.159 54.235 54.000 0.127 0.000 1.023 170 D CB -0.090 40.786 40.800 0.127 0.000 1.100 170 D HN 0.231 nan 8.370 nan 0.000 0.487 171 T N -2.309 112.266 114.554 0.036 0.000 2.773 171 T HA 0.157 4.507 4.350 0.000 0.000 0.278 171 T C 0.950 175.656 174.700 0.009 0.000 1.011 171 T CA -0.807 61.268 62.100 -0.042 0.000 1.014 171 T CB 0.378 69.189 68.868 -0.095 0.000 1.293 171 T HN 0.164 nan 8.240 nan 0.000 0.554 172 Y N 1.194 121.427 120.300 -0.111 0.000 2.145 172 Y HA -0.119 4.431 4.550 0.000 0.000 0.286 172 Y C 2.785 178.663 175.900 -0.037 0.000 1.145 172 Y CA 2.501 60.560 58.100 -0.069 0.000 1.148 172 Y CB -0.247 38.164 38.460 -0.082 0.000 0.981 172 Y HN 0.729 nan 8.280 nan 0.000 0.507 173 S N -1.125 114.519 115.700 -0.094 0.000 2.425 173 S HA 0.144 4.614 4.470 0.000 0.000 0.225 173 S C 1.854 176.405 174.600 -0.082 0.000 1.024 173 S CA 0.611 58.724 58.200 -0.145 0.000 0.951 173 S CB -0.452 62.740 63.200 -0.013 0.000 0.796 173 S HN 0.942 nan 8.310 nan 0.000 0.498 174 G N 2.009 110.798 108.800 -0.018 0.000 2.155 174 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 174 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 174 G C 0.016 174.998 174.900 0.138 0.000 0.983 174 G CA 0.425 45.561 45.100 0.059 0.000 0.676 174 G HN 1.026 nan 8.290 nan 0.000 0.528 175 R N -1.486 119.060 120.500 0.077 0.000 2.854 175 R HA 0.837 5.177 4.340 0.000 0.000 0.271 175 R C -1.082 175.222 176.300 0.007 0.000 0.996 175 R CA -1.034 55.127 56.100 0.102 0.000 0.961 175 R CB 2.217 32.559 30.300 0.071 0.000 1.182 175 R HN 0.277 nan 8.270 nan 0.000 0.479 176 V N 2.428 122.359 119.914 0.027 0.000 2.588 176 V HA 0.264 4.384 4.120 0.000 0.000 0.304 176 V C -0.079 176.068 176.094 0.090 0.000 1.042 176 V CA -1.084 61.197 62.300 -0.031 0.000 0.877 176 V CB 1.827 33.517 31.823 -0.221 0.000 0.996 176 V HN 0.694 nan 8.190 nan 0.000 0.425 177 V N 5.822 125.811 119.914 0.124 0.000 2.928 177 V HA 0.021 4.141 4.120 0.000 0.000 0.307 177 V C 1.905 178.098 176.094 0.165 0.000 1.105 177 V CA 0.670 63.063 62.300 0.155 0.000 1.223 177 V CB 0.823 32.763 31.823 0.195 0.000 0.930 177 V HN 0.968 nan 8.190 nan 0.000 0.499 178 R N 3.179 123.749 120.500 0.118 0.000 2.119 178 R HA -0.259 4.081 4.340 0.000 0.000 0.246 178 R C 1.931 178.266 176.300 0.058 0.000 1.146 178 R CA 2.721 58.870 56.100 0.083 0.000 0.962 178 R CB -0.571 29.766 30.300 0.062 0.000 0.863 178 R HN 0.995 nan 8.270 nan 0.000 0.442 179 H N -1.087 117.952 119.070 -0.051 0.000 2.422 179 H HA -0.127 4.429 4.556 0.000 0.000 0.298 179 H C 1.047 176.167 175.328 -0.346 0.000 1.098 179 H CA 2.161 58.075 56.048 -0.223 0.000 1.315 179 H CB -0.116 29.451 29.762 -0.325 0.000 1.382 179 H HN 0.227 nan 8.280 nan 0.000 0.523 180 F N -0.292 119.673 119.950 0.024 0.000 2.678 180 F HA 0.214 4.741 4.527 0.000 0.000 0.305 180 F C 0.780 176.562 175.800 -0.030 0.000 1.090 180 F CA -0.330 57.658 58.000 -0.019 0.000 1.272 180 F CB 0.423 39.454 39.000 0.051 0.000 1.060 180 F HN -0.191 nan 8.300 nan 0.000 0.576 181 K N 1.033 121.502 120.400 0.115 0.000 2.412 181 K HA 0.193 4.513 4.320 0.000 0.000 0.284 181 K C 1.047 177.667 176.600 0.034 0.000 1.046 181 K CA 0.827 57.182 56.287 0.114 0.000 0.999 181 K CB 0.462 33.026 32.500 0.106 0.000 0.941 181 K HN 0.413 nan 8.250 nan 0.000 0.474 182 G N 2.188 111.026 108.800 0.062 0.000 2.148 182 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 182 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 182 G C 0.927 175.755 174.900 -0.120 0.000 0.981 182 G CA 0.877 45.968 45.100 -0.016 0.000 0.670 182 G HN 0.650 nan 8.290 nan 0.000 0.528 183 S N -0.772 114.857 115.700 -0.119 0.000 2.387 183 S HA 0.050 4.520 4.470 0.000 0.000 0.226 183 S C 2.249 176.583 174.600 -0.443 0.000 1.026 183 S CA 1.586 59.567 58.200 -0.366 0.000 0.972 183 S CB -0.260 62.893 63.200 -0.078 0.000 0.814 183 S HN 0.586 nan 8.310 nan 0.000 0.477 184 M N 1.470 121.068 119.600 -0.004 0.000 2.117 184 M HA -0.108 4.372 4.480 0.000 0.000 0.262 184 M C 2.420 178.742 176.300 0.035 0.000 1.065 184 M CA 1.956 57.356 55.300 0.167 0.000 1.114 184 M CB -0.258 32.502 32.600 0.266 0.000 1.361 184 M HN 0.479 nan 8.290 nan 0.000 0.408 185 E N -0.197 119.989 120.200 -0.023 0.000 2.110 185 E HA -0.290 4.060 4.350 0.000 0.000 0.193 185 E C 1.758 178.310 176.600 -0.081 0.000 0.988 185 E CA 1.680 58.060 56.400 -0.034 0.000 0.804 185 E CB 0.038 29.716 29.700 -0.036 0.000 0.745 185 E HN 0.535 nan 8.360 nan 0.000 0.458 186 E N -0.138 119.933 120.200 -0.215 0.000 2.047 186 E HA -0.173 4.177 4.350 0.000 0.000 0.191 186 E C 1.666 178.195 176.600 -0.118 0.000 0.987 186 E CA 1.752 57.989 56.400 -0.273 0.000 0.799 186 E CB -0.337 29.042 29.700 -0.534 0.000 0.752 186 E HN 0.391 nan 8.360 nan 0.000 0.449 187 W N 0.746 122.043 121.300 -0.005 0.000 2.338 187 W HA -0.184 4.476 4.660 0.000 0.000 0.304 187 W C 2.551 179.038 176.519 -0.055 0.000 1.212 187 W CA 0.589 57.910 57.345 -0.040 0.000 1.264 187 W CB -0.235 29.172 29.460 -0.088 0.000 1.142 187 W HN 0.183 nan 8.180 nan 0.000 0.512 188 Q N 0.335 120.228 119.800 0.156 0.000 2.096 188 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 188 Q C 2.493 178.531 176.000 0.063 0.000 0.982 188 Q CA 1.812 57.661 55.803 0.077 0.000 0.850 188 Q CB -0.576 28.190 28.738 0.048 0.000 0.901 188 Q HN 0.336 nan 8.270 nan 0.000 0.422 189 A N 0.255 123.104 122.820 0.049 0.000 2.015 189 A HA -0.101 4.219 4.320 0.000 0.000 0.219 189 A C 1.830 179.445 177.584 0.051 0.000 1.163 189 A CA 1.034 53.092 52.037 0.035 0.000 0.646 189 A CB -0.277 18.729 19.000 0.009 0.000 0.806 189 A HN 0.300 nan 8.150 nan 0.000 0.448 190 M N -1.342 118.311 119.600 0.088 0.000 2.561 190 M HA 0.165 4.645 4.480 0.000 0.000 0.238 190 M C 1.281 177.628 176.300 0.079 0.000 1.131 190 M CA 0.807 56.167 55.300 0.100 0.000 1.046 190 M CB 0.314 33.019 32.600 0.175 0.000 1.532 190 M HN 0.606 nan 8.290 nan 0.000 0.497 191 G N 0.573 109.415 108.800 0.069 0.000 2.141 191 G HA2 -0.195 3.765 3.960 0.000 0.000 0.242 191 G HA3 -0.195 3.765 3.960 0.000 0.000 0.242 191 G C 0.020 174.940 174.900 0.033 0.000 0.982 191 G CA -0.233 44.899 45.100 0.053 0.000 0.662 191 G HN 0.293 nan 8.290 nan 0.000 0.527 192 V N 1.860 121.790 119.914 0.026 0.000 2.585 192 V HA 0.219 4.339 4.120 0.000 0.000 0.296 192 V C 1.869 177.914 176.094 -0.081 0.000 1.035 192 V CA 0.970 63.243 62.300 -0.046 0.000 1.084 192 V CB 1.210 32.980 31.823 -0.088 0.000 0.953 192 V HN 0.396 nan 8.190 nan 0.000 0.483 193 M N 3.161 122.699 119.600 -0.104 0.000 2.193 193 M HA 0.089 4.569 4.480 0.000 0.000 0.265 193 M C 0.687 176.890 176.300 -0.163 0.000 1.071 193 M CA 1.165 56.391 55.300 -0.122 0.000 1.140 193 M CB -0.040 32.508 32.600 -0.087 0.000 1.369 193 M HN 0.954 nan 8.290 nan 0.000 0.423 194 N N -1.602 116.980 118.700 -0.197 0.000 3.116 194 N HA 0.184 4.924 4.740 0.000 0.000 0.244 194 N C -1.978 173.376 175.510 -0.261 0.000 1.485 194 N CA -0.672 52.266 53.050 -0.187 0.000 0.884 194 N CB 1.268 39.704 38.487 -0.085 0.000 1.415 194 N HN 0.033 nan 8.380 nan 0.000 0.524 195 Y N -0.412 119.844 120.300 -0.073 0.000 2.352 195 Y HA 0.426 4.976 4.550 0.000 0.000 0.339 195 Y C 0.183 176.038 175.900 -0.075 0.000 0.992 195 Y CA -0.379 57.665 58.100 -0.093 0.000 1.100 195 Y CB 1.725 40.111 38.460 -0.123 0.000 1.192 195 Y HN 0.763 nan 8.280 nan 0.000 0.458 196 E N 0.591 120.862 120.200 0.119 0.000 2.421 196 E HA 0.479 4.829 4.350 0.000 0.000 0.265 196 E C -0.983 175.647 176.600 0.050 0.000 0.990 196 E CA -0.801 55.639 56.400 0.068 0.000 0.874 196 E CB 1.217 30.942 29.700 0.043 0.000 1.646 196 E HN 0.532 nan 8.360 nan 0.000 0.451 197 M N -0.539 119.084 119.600 0.038 0.000 2.340 197 M HA 0.325 4.805 4.480 0.000 0.000 0.345 197 M C -0.156 176.155 176.300 0.019 0.000 1.008 197 M CA 0.276 55.593 55.300 0.028 0.000 0.987 197 M CB 0.642 33.265 32.600 0.037 0.000 1.598 197 M HN 0.555 nan 8.290 nan 0.000 0.569 198 E N -0.974 119.235 120.200 0.015 0.000 2.603 198 E HA 0.059 4.410 4.350 0.000 0.000 0.218 198 E C 1.746 178.343 176.600 -0.004 0.000 0.878 198 E CA 0.474 56.877 56.400 0.006 0.000 1.348 198 E CB 0.467 30.172 29.700 0.008 0.000 1.318 198 E HN 0.293 nan 8.360 nan 0.000 0.673 199 S N 0.784 116.483 115.700 -0.002 0.000 2.383 199 S HA -0.077 4.393 4.470 0.000 0.000 0.227 199 S C 2.195 176.789 174.600 -0.011 0.000 1.026 199 S CA 0.932 59.127 58.200 -0.008 0.000 0.981 199 S CB -0.189 63.007 63.200 -0.006 0.000 0.818 199 S HN 0.225 nan 8.310 nan 0.000 0.472 200 A N 1.766 124.584 122.820 -0.003 0.000 1.902 200 A HA -0.025 4.295 4.320 0.000 0.000 0.217 200 A C 2.442 180.031 177.584 0.008 0.000 1.181 200 A CA 2.112 54.154 52.037 0.009 0.000 0.623 200 A CB -1.688 17.324 19.000 0.020 0.000 0.818 200 A HN 0.565 nan 8.150 nan 0.000 0.443 201 T N 0.050 114.602 114.554 -0.003 0.000 2.674 201 T HA -0.137 4.213 4.350 0.000 0.000 0.265 201 T C 1.886 176.517 174.700 -0.115 0.000 1.039 201 T CA 1.571 63.656 62.100 -0.026 0.000 1.150 201 T CB -0.431 68.430 68.868 -0.012 0.000 0.864 201 T HN 0.355 nan 8.240 nan 0.000 0.427 202 L N 0.878 122.037 121.223 -0.107 0.000 1.989 202 L HA -0.011 4.329 4.340 0.000 0.000 0.211 202 L C 2.200 178.982 176.870 -0.146 0.000 1.071 202 L CA 1.700 56.445 54.840 -0.158 0.000 0.749 202 L CB -0.578 41.419 42.059 -0.103 0.000 0.890 202 L HN 0.243 nan 8.230 nan 0.000 0.431 203 L N -1.354 119.829 121.223 -0.067 0.000 2.093 203 L HA -0.158 4.182 4.340 0.000 0.000 0.208 203 L C 2.363 179.234 176.870 0.001 0.000 1.085 203 L CA 1.538 56.365 54.840 -0.021 0.000 0.755 203 L CB -1.089 40.978 42.059 0.012 0.000 0.904 203 L HN 0.296 nan 8.230 nan 0.000 0.435 204 T N 0.665 115.219 114.554 -0.000 0.000 2.737 204 T HA -0.220 4.130 4.350 0.000 0.000 0.265 204 T C 1.868 176.494 174.700 -0.123 0.000 1.038 204 T CA 1.926 64.050 62.100 0.040 0.000 1.144 204 T CB -0.247 68.666 68.868 0.074 0.000 0.866 204 T HN 0.441 nan 8.240 nan 0.000 0.434 205 M N 0.211 119.606 119.600 -0.343 0.000 2.229 205 M HA -0.016 4.464 4.480 0.000 0.000 0.264 205 M C 2.182 178.232 176.300 -0.417 0.000 1.063 205 M CA 1.512 56.384 55.300 -0.713 0.000 1.114 205 M CB -0.994 30.779 32.600 -1.379 0.000 1.387 205 M HN 0.184 nan 8.290 nan 0.000 0.420 206 C N 1.196 120.340 119.300 -0.260 0.000 2.486 206 C HA 0.215 4.675 4.460 0.000 0.000 0.279 206 C C 3.245 178.220 174.990 -0.024 0.000 1.302 206 C CA 0.902 59.840 59.018 -0.135 0.000 1.720 206 C CB -1.021 26.665 27.740 -0.090 0.000 2.030 206 C HN 0.763 nan 8.230 nan 0.000 0.490 207 A N 0.933 123.772 122.820 0.033 0.000 2.015 207 A HA -0.099 4.221 4.320 0.000 0.000 0.219 207 A C 2.128 179.808 177.584 0.160 0.000 1.163 207 A CA 1.961 54.086 52.037 0.147 0.000 0.646 207 A CB -0.538 18.621 19.000 0.264 0.000 0.806 207 A HN 0.690 nan 8.150 nan 0.000 0.448 208 S N -1.893 113.802 115.700 -0.008 0.000 2.556 208 S HA 0.171 4.641 4.470 0.000 0.000 0.216 208 S C 0.991 175.554 174.600 -0.062 0.000 0.970 208 S CA 0.277 58.386 58.200 -0.151 0.000 0.912 208 S CB 0.096 63.017 63.200 -0.463 0.000 0.790 208 S HN 0.625 nan 8.310 nan 0.000 0.504 209 Q N 0.129 119.914 119.800 -0.025 0.000 2.103 209 Q HA 0.333 4.673 4.340 0.000 0.000 0.219 209 Q C 0.630 176.645 176.000 0.026 0.000 0.784 209 Q CA 0.126 55.928 55.803 -0.001 0.000 1.014 209 Q CB 1.211 29.936 28.738 -0.021 0.000 1.183 209 Q HN 0.652 nan 8.270 nan 0.000 0.469 210 G N 1.603 110.428 108.800 0.041 0.000 2.160 210 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 210 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 210 G C -0.253 174.687 174.900 0.066 0.000 1.022 210 G CA 0.073 45.206 45.100 0.055 0.000 0.741 210 G HN 0.204 nan 8.290 nan 0.000 0.508 211 L N -0.528 120.739 121.223 0.073 0.000 2.334 211 L HA 0.667 5.007 4.340 0.000 0.000 0.273 211 L C 0.906 177.849 176.870 0.123 0.000 1.013 211 L CA -1.174 53.737 54.840 0.119 0.000 0.816 211 L CB 1.486 43.647 42.059 0.170 0.000 1.278 211 L HN 0.054 nan 8.230 nan 0.000 0.431 212 R N 1.760 122.345 120.500 0.142 0.000 2.308 212 R HA 0.748 5.088 4.340 0.000 0.000 0.305 212 R C -0.677 175.720 176.300 0.162 0.000 1.053 212 R CA -0.438 55.733 56.100 0.119 0.000 0.957 212 R CB 1.426 31.773 30.300 0.079 0.000 1.022 212 R HN 0.713 nan 8.270 nan 0.000 0.461 213 A N 1.566 124.457 122.820 0.118 0.000 2.449 213 A HA 0.802 5.122 4.320 0.000 0.000 0.302 213 A C -0.700 176.926 177.584 0.070 0.000 1.048 213 A CA -0.647 51.459 52.037 0.116 0.000 0.708 213 A CB 2.205 21.249 19.000 0.074 0.000 1.274 213 A HN 0.760 nan 8.150 nan 0.000 0.410 214 G N -0.263 108.575 108.800 0.064 0.000 2.642 214 G HA2 0.682 4.642 3.960 0.000 0.000 0.293 214 G HA3 0.682 4.642 3.960 0.000 0.000 0.293 214 G C -1.268 173.651 174.900 0.032 0.000 1.341 214 G CA -0.565 44.556 45.100 0.034 0.000 0.916 214 G HN 1.101 nan 8.290 nan 0.000 0.474 215 M N 1.589 121.200 119.600 0.018 0.000 2.271 215 M HA 0.696 5.176 4.480 0.000 0.000 0.285 215 M C -1.842 174.464 176.300 0.010 0.000 1.059 215 M CA -0.774 54.535 55.300 0.016 0.000 0.940 215 M CB 1.999 34.606 32.600 0.012 0.000 1.636 215 M HN 0.676 nan 8.290 nan 0.000 0.460 216 V N 4.195 124.117 119.914 0.012 0.000 2.841 216 V HA 1.044 5.164 4.120 0.000 0.000 0.310 216 V C -1.544 174.560 176.094 0.017 0.000 1.090 216 V CA 0.096 62.403 62.300 0.011 0.000 0.930 216 V CB 1.923 33.749 31.823 0.005 0.000 1.014 216 V HN 1.167 nan 8.190 nan 0.000 0.425 217 A N 3.779 126.612 122.820 0.021 0.000 2.539 217 A HA 0.940 5.260 4.320 0.000 0.000 0.296 217 A C -0.315 177.289 177.584 0.033 0.000 1.073 217 A CA -0.168 51.883 52.037 0.025 0.000 0.700 217 A CB 2.000 21.013 19.000 0.022 0.000 1.296 217 A HN 1.559 nan 8.150 nan 0.000 0.405 218 G N 0.084 108.904 108.800 0.034 0.000 2.417 218 G HA2 0.540 4.500 3.960 0.000 0.000 0.320 218 G HA3 0.540 4.500 3.960 0.000 0.000 0.320 218 G C -0.641 174.278 174.900 0.030 0.000 1.204 218 G CA -0.409 44.714 45.100 0.039 0.000 0.923 218 G HN 0.925 nan 8.290 nan 0.000 0.466 219 V N 3.653 123.585 119.914 0.029 0.000 2.470 219 V HA 0.112 4.232 4.120 0.000 0.000 0.276 219 V C 1.312 177.414 176.094 0.014 0.000 1.040 219 V CA 0.132 62.443 62.300 0.018 0.000 1.008 219 V CB 0.538 32.368 31.823 0.012 0.000 0.990 219 V HN 0.783 nan 8.190 nan 0.000 0.477 220 I N 3.016 123.596 120.570 0.017 0.000 4.187 220 I HA 0.482 4.652 4.170 0.000 0.000 0.326 220 I C 0.327 176.454 176.117 0.017 0.000 1.302 220 I CA 0.393 61.703 61.300 0.016 0.000 1.196 220 I CB 0.867 38.880 38.000 0.022 0.000 1.095 220 I HN 0.404 nan 8.210 nan 0.000 0.411 221 V N 1.331 121.255 119.914 0.018 0.000 3.087 221 V HA 0.448 4.568 4.120 0.000 0.000 0.306 221 V C -1.612 174.486 176.094 0.006 0.000 1.187 221 V CA -0.624 61.686 62.300 0.016 0.000 0.999 221 V CB 2.502 34.342 31.823 0.028 0.000 1.049 221 V HN 0.351 nan 8.190 nan 0.000 0.431 222 N N 3.738 122.439 118.700 0.001 0.000 2.407 222 N HA 0.383 5.123 4.740 0.000 0.000 0.277 222 N C 0.602 176.116 175.510 0.006 0.000 0.995 222 N CA -0.612 52.434 53.050 -0.008 0.000 0.903 222 N CB 1.920 40.393 38.487 -0.023 0.000 1.218 222 N HN 0.544 nan 8.380 nan 0.000 0.487 223 R N 0.827 121.336 120.500 0.014 0.000 2.148 223 R HA -0.054 4.286 4.340 0.000 0.000 0.227 223 R C 1.576 177.894 176.300 0.030 0.000 1.103 223 R CA 1.289 57.408 56.100 0.032 0.000 0.983 223 R CB -0.705 29.634 30.300 0.063 0.000 0.874 223 R HN 0.701 nan 8.270 nan 0.000 0.451 224 T N -2.491 112.073 114.554 0.017 0.000 3.067 224 T HA 0.025 4.375 4.350 0.000 0.000 0.261 224 T C 0.997 175.704 174.700 0.013 0.000 1.110 224 T CA 0.289 62.399 62.100 0.016 0.000 1.113 224 T CB 0.291 69.163 68.868 0.008 0.000 0.917 224 T HN 0.129 nan 8.240 nan 0.000 0.499 231 A N 1.518 124.339 122.820 0.001 0.000 1.903 231 A HA 0.097 4.417 4.320 0.000 0.000 0.213 231 A C 1.438 179.020 177.584 -0.004 0.000 1.185 231 A CA 1.149 53.186 52.037 -0.001 0.000 0.628 231 A CB -0.385 18.614 19.000 -0.001 0.000 0.830 231 A HN 0.790 nan 8.150 nan 0.000 0.446 232 E N -0.497 119.700 120.200 -0.005 0.000 2.150 232 E HA -0.094 4.256 4.350 0.000 0.000 0.193 232 E C 1.829 178.423 176.600 -0.009 0.000 0.985 232 E CA 1.444 57.840 56.400 -0.007 0.000 0.814 232 E CB -0.100 29.596 29.700 -0.007 0.000 0.752 232 E HN 0.605 nan 8.360 nan 0.000 0.466 233 T N 0.712 115.260 114.554 -0.010 0.000 2.915 233 T HA -0.094 4.256 4.350 0.000 0.000 0.269 233 T C 1.766 176.458 174.700 -0.013 0.000 1.071 233 T CA 0.806 62.896 62.100 -0.016 0.000 1.132 233 T CB -0.034 68.825 68.868 -0.015 0.000 0.878 233 T HN 0.153 nan 8.240 nan 0.000 0.479 234 M N 1.015 120.611 119.600 -0.006 0.000 2.229 234 M HA -0.045 4.435 4.480 0.000 0.000 0.264 234 M C 2.962 179.260 176.300 -0.002 0.000 1.063 234 M CA 1.513 56.812 55.300 -0.002 0.000 1.114 234 M CB -0.411 32.190 32.600 0.001 0.000 1.387 234 M HN 0.346 nan 8.290 nan 0.000 0.420 235 K N 0.365 120.763 120.400 -0.004 0.000 2.103 235 K HA -0.116 4.204 4.320 0.000 0.000 0.204 235 K C 1.614 178.215 176.600 0.002 0.000 1.052 235 K CA 1.410 57.695 56.287 -0.003 0.000 0.945 235 K CB -0.893 31.603 32.500 -0.006 0.000 0.722 235 K HN 0.445 nan 8.250 nan 0.000 0.443 236 Q N -0.149 119.649 119.800 -0.003 0.000 2.172 236 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 236 Q C 2.372 178.377 176.000 0.010 0.000 0.964 236 Q CA 2.013 57.815 55.803 -0.001 0.000 0.855 236 Q CB 0.028 28.751 28.738 -0.026 0.000 0.918 236 Q HN 0.636 nan 8.270 nan 0.000 0.444 237 T N 0.238 114.791 114.554 -0.002 0.000 2.821 237 T HA -0.140 4.210 4.350 0.000 0.000 0.267 237 T C 1.451 176.185 174.700 0.056 0.000 1.046 237 T CA 1.123 63.233 62.100 0.016 0.000 1.139 237 T CB -0.081 68.788 68.868 0.001 0.000 0.871 237 T HN 0.307 nan 8.240 nan 0.000 0.454 238 E N 0.672 120.893 120.200 0.034 0.000 2.072 238 E HA -0.077 4.273 4.350 0.000 0.000 0.191 238 E C 2.425 179.047 176.600 0.036 0.000 0.985 238 E CA 0.849 57.266 56.400 0.028 0.000 0.801 238 E CB -0.008 29.697 29.700 0.008 0.000 0.750 238 E HN 0.263 nan 8.360 nan 0.000 0.452 239 S N -0.774 114.952 115.700 0.044 0.000 2.402 239 S HA -0.151 4.319 4.470 0.000 0.000 0.229 239 S C 1.676 176.319 174.600 0.072 0.000 1.021 239 S CA 0.577 58.803 58.200 0.043 0.000 0.974 239 S CB -0.246 62.979 63.200 0.041 0.000 0.800 239 S HN 0.395 nan 8.310 nan 0.000 0.484 240 H N 0.433 119.496 119.070 -0.013 0.000 2.326 240 H HA -0.006 4.550 4.556 0.000 0.000 0.301 240 H C 2.327 177.648 175.328 -0.012 0.000 1.081 240 H CA 1.356 57.397 56.048 -0.012 0.000 1.334 240 H CB -0.068 29.688 29.762 -0.009 0.000 1.385 240 H HN 0.442 nan 8.280 nan 0.000 0.504 241 A N 0.240 123.111 122.820 0.086 0.000 1.929 241 A HA -0.072 4.248 4.320 0.000 0.000 0.216 241 A C 2.692 180.272 177.584 -0.007 0.000 1.176 241 A CA 1.059 53.114 52.037 0.029 0.000 0.628 241 A CB -0.709 18.316 19.000 0.041 0.000 0.816 241 A HN 0.248 nan 8.150 nan 0.000 0.444 242 V N 0.366 120.278 119.914 -0.005 0.000 2.407 242 V HA -0.238 3.882 4.120 0.000 0.000 0.248 242 V C 3.197 179.270 176.094 -0.035 0.000 1.055 242 V CA 2.580 64.869 62.300 -0.018 0.000 1.049 242 V CB -0.984 30.828 31.823 -0.019 0.000 0.662 242 V HN 0.729 nan 8.190 nan 0.000 0.455 243 K N -0.207 120.162 120.400 -0.052 0.000 2.147 243 K HA -0.105 4.215 4.320 0.000 0.000 0.205 243 K C 1.850 178.402 176.600 -0.079 0.000 1.049 243 K CA 1.858 58.101 56.287 -0.072 0.000 0.936 243 K CB -0.718 31.720 32.500 -0.104 0.000 0.722 243 K HN 0.576 nan 8.250 nan 0.000 0.446 244 I N -0.335 120.185 120.570 -0.084 0.000 2.233 244 I HA -0.150 4.020 4.170 0.000 0.000 0.243 244 I C 2.397 178.485 176.117 -0.048 0.000 1.093 244 I CA 0.772 62.028 61.300 -0.073 0.000 1.380 244 I CB 0.031 37.989 38.000 -0.070 0.000 1.067 244 I HN 0.181 nan 8.210 nan 0.000 0.413 245 V N 0.378 120.271 119.914 -0.034 0.000 2.626 245 V HA -0.173 3.947 4.120 0.000 0.000 0.252 245 V C 2.263 178.343 176.094 -0.024 0.000 1.067 245 V CA 1.482 63.768 62.300 -0.023 0.000 1.081 245 V CB 0.197 32.013 31.823 -0.011 0.000 0.686 245 V HN 0.212 nan 8.190 nan 0.000 0.468 246 V N -0.269 119.628 119.914 -0.029 0.000 2.407 246 V HA -0.132 3.988 4.120 0.000 0.000 0.245 246 V C 2.477 178.553 176.094 -0.030 0.000 1.041 246 V CA 1.964 64.248 62.300 -0.027 0.000 1.040 246 V CB -0.513 31.293 31.823 -0.028 0.000 0.671 246 V HN 0.594 nan 8.190 nan 0.000 0.455 247 E N 0.922 121.099 120.200 -0.038 0.000 2.110 247 E HA -0.153 4.197 4.350 0.000 0.000 0.193 247 E C 2.096 178.674 176.600 -0.038 0.000 0.988 247 E CA 1.543 57.920 56.400 -0.040 0.000 0.804 247 E CB -0.395 29.276 29.700 -0.049 0.000 0.745 247 E HN 0.518 nan 8.360 nan 0.000 0.458 248 A N 0.486 123.283 122.820 -0.038 0.000 1.929 248 A HA 0.052 4.372 4.320 0.000 0.000 0.216 248 A C 2.390 179.954 177.584 -0.033 0.000 1.176 248 A CA 1.645 53.659 52.037 -0.038 0.000 0.628 248 A CB -0.798 18.179 19.000 -0.038 0.000 0.816 248 A HN 0.345 nan 8.150 nan 0.000 0.444 249 A N -0.161 122.641 122.820 -0.029 0.000 1.972 249 A HA -0.152 4.168 4.320 0.000 0.000 0.219 249 A C 2.201 179.769 177.584 -0.027 0.000 1.169 249 A CA 1.493 53.514 52.037 -0.028 0.000 0.635 249 A CB -0.435 18.550 19.000 -0.024 0.000 0.810 249 A HN 0.541 nan 8.150 nan 0.000 0.446 250 R N -0.849 119.635 120.500 -0.026 0.000 2.096 250 R HA -0.075 4.265 4.340 0.000 0.000 0.235 250 R C 2.270 178.555 176.300 -0.024 0.000 1.127 250 R CA 1.622 57.708 56.100 -0.024 0.000 0.968 250 R CB -0.197 30.089 30.300 -0.024 0.000 0.861 250 R HN 0.465 nan 8.270 nan 0.000 0.440 251 R N -0.137 120.346 120.500 -0.028 0.000 2.236 251 R HA 0.034 4.374 4.340 0.000 0.000 0.208 251 R C 1.658 177.942 176.300 -0.027 0.000 1.036 251 R CA 0.640 56.724 56.100 -0.028 0.000 1.001 251 R CB 0.139 30.418 30.300 -0.035 0.000 0.896 251 R HN 0.166 nan 8.270 nan 0.000 0.464 252 L N 0.074 121.280 121.223 -0.028 0.000 2.554 252 L HA 0.158 4.498 4.340 0.000 0.000 0.225 252 L C 0.515 177.371 176.870 -0.024 0.000 1.104 252 L CA -0.070 54.755 54.840 -0.026 0.000 0.866 252 L CB 0.202 42.244 42.059 -0.029 0.000 1.047 252 L HN 0.055 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.209 121.223 -0.024 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.045 42.059 -0.022 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502