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 2y4i_1_C DATA FIRST_RESID 37 DATA SEQUENCE LLELELDEQQ RKRLEAFLTQ KQKVGELKDD DFEKISELGA GXXXVVFKVS DATA SEQUENCE HKPSGLVMAR KLIHLEIKPA IRNQIIRELQ VLHECNSPYI VGFYGAFYSD DATA SEQUENCE GEISICMEHM DGGSLDQVLK KAGRIPEQIL GKVSIAVIKG LTYLREKHKI DATA SEQUENCE MHRDVKPSNI LVNSRGEIKL CDFGVSGQLI DSMANSFVGT RSYMSPERLQ DATA SEQUENCE GTHYSVQSDI WSMGLSLVEM AVGRYPIPPP DAKELELMFG CXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX PMAIFELLDY IVNEPPPKLP SAVFSLEFQD DATA SEQUENCE FVNKCLIKNP AERADLKQLM VHAFIKRSDA EEVDFAGWLC STIGL 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 37 L HA 0.000 nan 4.340 nan 0.000 0.249 37 L C 0.000 176.907 176.870 0.061 0.000 1.165 37 L CA 0.000 54.872 54.840 0.054 0.000 0.813 37 L CB 0.000 42.083 42.059 0.040 0.000 0.961 38 L N -1.122 120.139 121.223 0.064 0.000 3.335 38 L HA 0.925 5.262 4.340 -0.004 0.000 0.224 38 L C 0.206 177.125 176.870 0.082 0.000 1.556 38 L CA 0.192 55.073 54.840 0.067 0.000 1.647 38 L CB 1.385 43.474 42.059 0.050 0.000 1.702 38 L HN 0.600 nan 8.230 nan 0.000 0.522 39 E N -0.054 120.189 120.200 0.072 0.000 2.417 39 E HA 0.623 4.971 4.350 -0.004 0.000 0.280 39 E C -2.064 174.575 176.600 0.066 0.000 1.112 39 E CA -0.590 55.863 56.400 0.088 0.000 0.863 39 E CB 1.423 31.190 29.700 0.113 0.000 1.346 39 E HN 0.251 nan 8.360 nan 0.000 0.443 40 L N 1.785 123.051 121.223 0.072 0.000 2.334 40 L HA 0.637 4.974 4.340 -0.004 0.000 0.275 40 L C 0.595 177.500 176.870 0.057 0.000 1.036 40 L CA 0.071 54.943 54.840 0.054 0.000 0.807 40 L CB 1.618 43.705 42.059 0.047 0.000 1.231 40 L HN 1.014 nan 8.230 nan 0.000 0.438 41 E N 2.550 122.776 120.200 0.043 0.000 4.395 41 E HA -0.179 4.169 4.350 -0.004 0.000 0.190 41 E C -1.924 174.705 176.600 0.049 0.000 1.926 41 E CA 0.287 56.712 56.400 0.042 0.000 1.001 41 E CB -0.314 29.413 29.700 0.045 0.000 1.026 41 E HN 0.505 nan 8.360 nan 0.000 0.337 42 L N 3.593 124.835 121.223 0.031 0.000 2.464 42 L HA 0.362 4.700 4.340 -0.004 0.000 0.266 42 L C -0.065 176.807 176.870 0.003 0.000 0.965 42 L CA -1.233 53.617 54.840 0.017 0.000 0.833 42 L CB 1.697 43.758 42.059 0.003 0.000 1.296 42 L HN 0.436 nan 8.230 nan 0.000 0.405 43 D N 1.555 121.949 120.400 -0.010 0.000 2.443 43 D HA -0.013 4.625 4.640 -0.004 0.000 0.239 43 D C 1.030 177.317 176.300 -0.022 0.000 1.136 43 D CA 0.367 54.357 54.000 -0.018 0.000 0.879 43 D CB 1.135 41.914 40.800 -0.035 0.000 1.195 43 D HN 0.566 nan 8.370 nan 0.000 0.443 44 E N 1.633 121.825 120.200 -0.014 0.000 2.085 44 E HA -0.283 4.065 4.350 -0.004 0.000 0.194 44 E C 1.546 178.137 176.600 -0.016 0.000 0.994 44 E CA 1.057 57.450 56.400 -0.011 0.000 0.801 44 E CB 0.028 29.724 29.700 -0.006 0.000 0.743 44 E HN 0.603 nan 8.360 nan 0.000 0.453 45 Q N 0.550 120.336 119.800 -0.024 0.000 2.137 45 Q HA -0.157 4.181 4.340 -0.004 0.000 0.198 45 Q C 2.122 178.097 176.000 -0.042 0.000 0.960 45 Q CA 0.973 56.760 55.803 -0.027 0.000 0.847 45 Q CB 0.198 28.919 28.738 -0.028 0.000 0.915 45 Q HN 0.316 nan 8.270 nan 0.000 0.448 46 Q N -0.186 119.575 119.800 -0.065 0.000 2.119 46 Q HA -0.133 4.205 4.340 -0.004 0.000 0.201 46 Q C 2.003 177.960 176.000 -0.072 0.000 0.972 46 Q CA 1.061 56.806 55.803 -0.098 0.000 0.847 46 Q CB 0.033 28.680 28.738 -0.152 0.000 0.903 46 Q HN 0.255 nan 8.270 nan 0.000 0.433 47 R N 0.713 121.186 120.500 -0.046 0.000 2.152 47 R HA -0.124 4.214 4.340 -0.004 0.000 0.232 47 R C 2.206 178.501 176.300 -0.008 0.000 1.117 47 R CA 1.131 57.217 56.100 -0.023 0.000 0.981 47 R CB -0.048 30.245 30.300 -0.010 0.000 0.870 47 R HN 0.119 nan 8.270 nan 0.000 0.451 48 K N 1.048 121.442 120.400 -0.010 0.000 2.007 48 K HA -0.128 4.190 4.320 -0.004 0.000 0.206 48 K C 1.915 178.522 176.600 0.011 0.000 1.047 48 K CA 1.149 57.438 56.287 0.004 0.000 0.937 48 K CB 0.078 32.579 32.500 0.001 0.000 0.718 48 K HN 0.062 nan 8.250 nan 0.000 0.438 49 R N 0.776 121.273 120.500 -0.005 0.000 2.080 49 R HA -0.110 4.227 4.340 -0.004 0.000 0.236 49 R C 2.534 178.851 176.300 0.028 0.000 1.137 49 R CA 1.744 57.846 56.100 0.003 0.000 0.943 49 R CB -0.664 29.614 30.300 -0.037 0.000 0.846 49 R HN 0.220 nan 8.270 nan 0.000 0.431 50 L N 0.672 121.890 121.223 -0.009 0.000 2.131 50 L HA -0.168 4.170 4.340 -0.004 0.000 0.210 50 L C 2.565 179.498 176.870 0.105 0.000 1.092 50 L CA 1.275 56.122 54.840 0.012 0.000 0.759 50 L CB -0.417 41.608 42.059 -0.056 0.000 0.903 50 L HN 0.332 nan 8.230 nan 0.000 0.435 51 E N 0.280 120.523 120.200 0.072 0.000 2.106 51 E HA -0.200 4.148 4.350 -0.004 0.000 0.192 51 E C 2.244 178.901 176.600 0.095 0.000 0.984 51 E CA 1.023 57.470 56.400 0.079 0.000 0.806 51 E CB 0.059 29.788 29.700 0.048 0.000 0.750 51 E HN 0.457 nan 8.360 nan 0.000 0.458 52 A N 0.474 123.353 122.820 0.099 0.000 1.930 52 A HA -0.163 4.155 4.320 -0.004 0.000 0.217 52 A C 1.952 179.615 177.584 0.132 0.000 1.175 52 A CA 1.044 53.139 52.037 0.097 0.000 0.627 52 A CB -0.831 18.222 19.000 0.088 0.000 0.815 52 A HN 0.506 nan 8.150 nan 0.000 0.443 53 F N 0.806 120.773 119.950 0.029 0.000 2.154 53 F HA -0.197 4.328 4.527 -0.003 0.000 0.301 53 F C 1.806 177.636 175.800 0.051 0.000 1.087 53 F CA 1.811 59.832 58.000 0.036 0.000 1.274 53 F CB -0.164 38.831 39.000 -0.007 0.000 1.009 53 F HN 0.164 nan 8.300 nan 0.000 0.485 54 L N -0.970 120.313 121.223 0.101 0.000 2.023 54 L HA -0.175 4.163 4.340 -0.004 0.000 0.205 54 L C 2.352 179.206 176.870 -0.026 0.000 1.073 54 L CA 1.682 56.535 54.840 0.022 0.000 0.745 54 L CB -1.386 40.737 42.059 0.107 0.000 0.900 54 L HN 0.013 nan 8.230 nan 0.000 0.435 55 T N -0.606 113.953 114.554 0.008 0.000 2.803 55 T HA -0.228 4.120 4.350 -0.004 0.000 0.269 55 T C 1.799 176.486 174.700 -0.021 0.000 1.052 55 T CA 1.323 63.423 62.100 0.001 0.000 1.136 55 T CB -0.191 68.687 68.868 0.017 0.000 0.864 55 T HN 0.400 nan 8.240 nan 0.000 0.467 56 Q N -0.080 119.697 119.800 -0.038 0.000 2.432 56 Q HA 0.138 4.476 4.340 -0.004 0.000 0.205 56 Q C 2.182 178.133 176.000 -0.082 0.000 0.945 56 Q CA 0.490 56.266 55.803 -0.045 0.000 0.924 56 Q CB 0.086 28.817 28.738 -0.012 0.000 1.016 56 Q HN 0.399 nan 8.270 nan 0.000 0.503 57 K N 0.926 121.250 120.400 -0.127 0.000 2.262 57 K HA -0.052 4.265 4.320 -0.004 0.000 0.200 57 K C 1.599 178.162 176.600 -0.062 0.000 1.049 57 K CA 0.504 56.724 56.287 -0.111 0.000 0.979 57 K CB 0.362 32.716 32.500 -0.243 0.000 0.773 57 K HN 0.141 nan 8.250 nan 0.000 0.474 58 Q N 0.292 120.064 119.800 -0.046 0.000 2.437 58 Q HA -0.087 4.251 4.340 -0.004 0.000 0.210 58 Q C 1.299 177.281 176.000 -0.031 0.000 0.972 58 Q CA 0.932 56.720 55.803 -0.024 0.000 0.903 58 Q CB 0.162 28.893 28.738 -0.011 0.000 0.967 58 Q HN 0.223 nan 8.270 nan 0.000 0.486 59 K N 0.146 120.519 120.400 -0.045 0.000 2.296 59 K HA 0.025 4.342 4.320 -0.004 0.000 0.200 59 K C 0.169 176.738 176.600 -0.052 0.000 1.048 59 K CA 0.424 56.685 56.287 -0.043 0.000 0.966 59 K CB 0.469 32.943 32.500 -0.044 0.000 0.754 59 K HN -0.039 nan 8.250 nan 0.000 0.466 60 V N 1.258 121.119 119.914 -0.089 0.000 2.350 60 V HA 0.185 4.302 4.120 -0.004 0.000 0.276 60 V C 0.993 177.046 176.094 -0.068 0.000 1.028 60 V CA -0.524 61.703 62.300 -0.122 0.000 0.860 60 V CB 1.139 32.781 31.823 -0.302 0.000 0.990 60 V HN 0.306 nan 8.190 nan 0.000 0.453 61 G N 4.034 112.809 108.800 -0.041 0.000 2.620 61 G HA2 0.117 4.075 3.960 -0.004 0.000 0.200 61 G HA3 0.117 4.075 3.960 -0.004 0.000 0.200 61 G C 0.464 175.358 174.900 -0.010 0.000 1.710 61 G CA -0.024 45.064 45.100 -0.020 0.000 0.919 61 G HN 0.633 nan 8.290 nan 0.000 0.455 62 E N -0.813 119.381 120.200 -0.010 0.000 4.068 62 E HA 0.452 4.800 4.350 -0.004 0.000 0.355 62 E C -0.598 175.991 176.600 -0.017 0.000 1.511 62 E CA -0.088 56.313 56.400 0.001 0.000 1.957 62 E CB 0.248 29.943 29.700 -0.009 0.000 1.345 62 E HN 0.072 nan 8.360 nan 0.000 0.796 63 L N 1.230 122.427 121.223 -0.044 0.000 2.534 63 L HA 0.230 4.568 4.340 -0.004 0.000 0.259 63 L C -1.083 175.597 176.870 -0.316 0.000 1.108 63 L CA -0.623 54.136 54.840 -0.134 0.000 0.905 63 L CB 0.973 43.014 42.059 -0.030 0.000 1.138 63 L HN 0.164 nan 8.230 nan 0.000 0.475 64 K N 0.921 121.171 120.400 -0.249 0.000 2.297 64 K HA 0.087 4.405 4.320 -0.004 0.000 0.286 64 K C 0.596 177.087 176.600 -0.183 0.000 1.053 64 K CA -0.368 55.789 56.287 -0.217 0.000 0.940 64 K CB 1.952 34.346 32.500 -0.176 0.000 1.019 64 K HN 0.320 nan 8.250 nan 0.000 0.475 65 D N 2.275 122.618 120.400 -0.095 0.000 2.218 65 D HA -0.164 4.474 4.640 -0.004 0.000 0.204 65 D C 0.466 176.852 176.300 0.143 0.000 0.976 65 D CA 1.342 55.422 54.000 0.132 0.000 0.853 65 D CB 0.410 41.296 40.800 0.145 0.000 0.939 65 D HN 0.413 nan 8.370 nan 0.000 0.481 66 D N 0.019 120.422 120.400 0.005 0.000 2.149 66 D HA -0.096 4.542 4.640 -0.004 0.000 0.201 66 D C 1.451 177.687 176.300 -0.107 0.000 0.972 66 D CA 0.680 54.661 54.000 -0.032 0.000 0.835 66 D CB -0.328 40.440 40.800 -0.054 0.000 0.966 66 D HN 0.238 nan 8.370 nan 0.000 0.476 67 D N -0.205 120.047 120.400 -0.246 0.000 2.182 67 D HA -0.110 4.528 4.640 -0.004 0.000 0.201 67 D C 0.191 176.214 176.300 -0.461 0.000 0.986 67 D CA 0.565 54.282 54.000 -0.472 0.000 0.847 67 D CB -0.220 40.153 40.800 -0.712 0.000 0.942 67 D HN 0.209 nan 8.370 nan 0.000 0.467 68 F N 1.156 121.080 119.950 -0.044 0.000 2.427 68 F HA 0.240 4.765 4.527 -0.003 0.000 0.352 68 F C 0.832 176.621 175.800 -0.019 0.000 1.100 68 F CA -0.370 57.638 58.000 0.014 0.000 1.191 68 F CB 0.677 39.729 39.000 0.086 0.000 1.128 68 F HN -0.291 nan 8.300 nan 0.000 0.533 69 E N 2.839 123.129 120.200 0.150 0.000 2.149 69 E HA 0.156 4.504 4.350 -0.004 0.000 0.255 69 E C -0.578 176.056 176.600 0.057 0.000 0.888 69 E CA -0.925 55.511 56.400 0.061 0.000 0.742 69 E CB 1.375 31.081 29.700 0.009 0.000 1.164 69 E HN 0.448 nan 8.360 nan 0.000 0.422 70 K N 3.464 123.873 120.400 0.015 0.000 2.550 70 K HA -0.079 4.239 4.320 -0.004 0.000 0.280 70 K C 0.174 176.771 176.600 -0.005 0.000 0.987 70 K CA 0.357 56.619 56.287 -0.042 0.000 1.048 70 K CB 0.414 32.815 32.500 -0.166 0.000 0.879 70 K HN 0.456 nan 8.250 nan 0.000 0.491 71 I N 1.023 121.615 120.570 0.037 0.000 4.274 71 I HA 0.025 4.193 4.170 -0.004 0.000 0.246 71 I C 0.467 176.635 176.117 0.084 0.000 1.052 71 I CA 0.419 61.751 61.300 0.054 0.000 1.840 71 I CB -0.699 37.336 38.000 0.060 0.000 1.576 71 I HN 0.697 nan 8.210 nan 0.000 0.451 72 S N 0.626 116.411 115.700 0.141 0.000 2.536 72 S HA 0.460 4.928 4.470 -0.004 0.000 0.287 72 S C -0.573 174.196 174.600 0.281 0.000 1.101 72 S CA -0.634 57.667 58.200 0.168 0.000 0.950 72 S CB 2.695 65.962 63.200 0.112 0.000 1.056 72 S HN 0.270 nan 8.310 nan 0.000 0.481 73 E N 1.393 121.767 120.200 0.289 0.000 2.404 73 E HA 0.299 4.647 4.350 -0.004 0.000 0.261 73 E C -0.267 176.344 176.600 0.017 0.000 1.074 73 E CA -0.314 56.205 56.400 0.199 0.000 0.917 73 E CB 0.485 30.285 29.700 0.166 0.000 0.965 73 E HN 0.753 nan 8.360 nan 0.000 0.433 74 L N 1.596 122.733 121.223 -0.144 0.000 3.031 74 L HA 0.443 4.781 4.340 -0.004 0.000 0.167 74 L C 1.022 177.829 176.870 -0.105 0.000 1.203 74 L CA 0.319 55.110 54.840 -0.082 0.000 0.857 74 L CB 0.207 42.231 42.059 -0.057 0.000 1.368 74 L HN 0.644 nan 8.230 nan 0.000 0.534 75 G N -0.797 107.902 108.800 -0.169 0.000 2.921 75 G HA2 0.770 4.728 3.960 -0.004 0.000 0.291 75 G HA3 0.770 4.728 3.960 -0.004 0.000 0.291 75 G C -1.984 172.820 174.900 -0.160 0.000 1.370 75 G CA 0.103 45.128 45.100 -0.125 0.000 0.847 75 G HN 0.349 nan 8.290 nan 0.000 0.532 76 A N -2.071 120.689 122.820 -0.100 0.000 2.605 76 A HA 1.035 5.353 4.320 -0.004 0.000 0.294 76 A C -0.203 177.351 177.584 -0.049 0.000 1.062 76 A CA 0.368 52.353 52.037 -0.087 0.000 0.682 76 A CB 1.439 20.394 19.000 -0.075 0.000 1.278 76 A HN 2.562 nan 8.150 nan 0.000 0.410 82 V N 4.021 123.659 119.914 -0.461 0.000 2.628 82 V HA 0.734 4.852 4.120 -0.004 0.000 0.306 82 V C -0.991 174.749 176.094 -0.589 0.000 1.045 82 V CA -0.538 61.552 62.300 -0.349 0.000 0.905 82 V CB 1.867 33.600 31.823 -0.151 0.000 0.997 82 V HN 0.675 nan 8.190 nan 0.000 0.436 83 F N 1.746 121.713 119.950 0.028 0.000 2.540 83 F HA 0.470 4.995 4.527 -0.004 0.000 0.317 83 F C 0.396 176.237 175.800 0.068 0.000 1.104 83 F CA -0.931 57.094 58.000 0.042 0.000 0.913 83 F CB 2.096 41.112 39.000 0.026 0.000 1.170 83 F HN 0.341 nan 8.300 nan 0.000 0.450 84 K N 4.021 124.573 120.400 0.254 0.000 2.480 84 K HA 0.317 4.635 4.320 -0.004 0.000 0.241 84 K C -0.186 176.495 176.600 0.134 0.000 1.261 84 K CA -0.191 56.202 56.287 0.177 0.000 1.193 84 K CB -0.338 32.242 32.500 0.134 0.000 1.598 84 K HN 0.619 nan 8.250 nan 0.000 0.278 85 V N -1.268 118.745 119.914 0.164 0.000 3.596 85 V HA 0.446 4.563 4.120 -0.004 0.000 0.288 85 V C -0.043 176.134 176.094 0.140 0.000 1.021 85 V CA -0.552 61.838 62.300 0.151 0.000 1.020 85 V CB 1.523 33.457 31.823 0.184 0.000 1.243 85 V HN 0.334 nan 8.190 nan 0.000 0.433 86 S N -0.390 115.407 115.700 0.162 0.000 2.571 86 S HA 0.379 4.847 4.470 -0.004 0.000 0.284 86 S C -0.885 173.806 174.600 0.152 0.000 1.128 86 S CA -0.444 57.831 58.200 0.126 0.000 0.970 86 S CB 0.805 64.032 63.200 0.045 0.000 1.039 86 S HN 0.998 nan 8.310 nan 0.000 0.485 87 H N 3.554 122.624 119.070 -0.000 0.000 2.782 87 H HA 0.212 4.766 4.556 -0.004 0.000 0.285 87 H C 0.994 176.221 175.328 -0.169 0.000 1.093 87 H CA 0.069 56.015 56.048 -0.171 0.000 1.410 87 H CB 0.638 30.260 29.762 -0.234 0.000 1.439 87 H HN 0.722 nan 8.280 nan 0.000 0.469 88 K N 5.322 125.438 120.400 -0.472 0.000 2.002 88 K HA -0.067 4.250 4.320 -0.004 0.000 0.209 88 K C -1.012 175.371 176.600 -0.362 0.000 1.048 88 K CA 0.969 57.052 56.287 -0.339 0.000 0.930 88 K CB -0.595 31.734 32.500 -0.286 0.000 0.714 88 K HN 0.435 nan 8.250 nan 0.000 0.438 89 P HA -0.133 nan 4.420 nan 0.000 0.213 89 P C 1.271 178.479 177.300 -0.154 0.000 1.170 89 P CA 1.442 64.339 63.100 -0.340 0.000 0.902 89 P CB -0.074 31.394 31.700 -0.387 0.000 0.789 90 S N -1.336 114.359 115.700 -0.008 0.000 2.607 90 S HA 0.151 4.619 4.470 -0.004 0.000 0.224 90 S C 1.162 175.768 174.600 0.011 0.000 0.969 90 S CA 0.521 58.767 58.200 0.077 0.000 0.927 90 S CB -1.766 61.527 63.200 0.155 0.000 0.772 90 S HN 0.352 nan 8.310 nan 0.000 0.533 91 G N 1.435 110.210 108.800 -0.043 0.000 2.412 91 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.297 91 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.297 91 G C -0.451 174.441 174.900 -0.013 0.000 0.965 91 G CA 0.834 45.908 45.100 -0.043 0.000 1.134 91 G HN 0.567 nan 8.290 nan 0.000 0.511 92 L N -0.348 120.880 121.223 0.008 0.000 2.277 92 L HA 0.903 5.241 4.340 -0.004 0.000 0.254 92 L C -0.466 176.419 176.870 0.026 0.000 1.044 92 L CA -1.268 53.578 54.840 0.010 0.000 0.842 92 L CB 2.394 44.443 42.059 -0.018 0.000 1.422 92 L HN 0.524 nan 8.230 nan 0.000 0.422 93 V N 4.351 124.276 119.914 0.019 0.000 2.325 93 V HA 0.578 4.696 4.120 -0.004 0.000 0.280 93 V C -0.619 175.502 176.094 0.046 0.000 1.016 93 V CA -0.375 61.933 62.300 0.013 0.000 0.818 93 V CB 1.048 32.835 31.823 -0.059 0.000 1.019 93 V HN 0.814 nan 8.190 nan 0.000 0.434 94 M N 5.638 125.299 119.600 0.102 0.000 2.598 94 M HA 0.941 5.419 4.480 -0.004 0.000 0.317 94 M C -0.136 176.300 176.300 0.227 0.000 1.179 94 M CA -0.611 54.808 55.300 0.198 0.000 0.936 94 M CB 2.010 34.679 32.600 0.116 0.000 1.713 94 M HN 0.547 nan 8.290 nan 0.000 0.460 95 A N 2.208 125.211 122.820 0.305 0.000 2.354 95 A HA 0.654 4.971 4.320 -0.004 0.000 0.269 95 A C -0.411 177.282 177.584 0.182 0.000 1.109 95 A CA -0.532 51.661 52.037 0.260 0.000 0.800 95 A CB 0.473 19.633 19.000 0.267 0.000 1.045 95 A HN 0.944 nan 8.150 nan 0.000 0.489 96 R N 1.651 122.229 120.500 0.130 0.000 2.574 96 R HA 0.494 4.832 4.340 -0.004 0.000 0.288 96 R C -1.031 175.293 176.300 0.040 0.000 1.004 96 R CA -0.543 55.590 56.100 0.055 0.000 0.895 96 R CB 1.367 31.656 30.300 -0.018 0.000 1.191 96 R HN 0.814 nan 8.270 nan 0.000 0.444 97 K N 4.693 125.082 120.400 -0.018 0.000 2.267 97 K HA 0.576 4.894 4.320 -0.004 0.000 0.246 97 K C -1.666 174.889 176.600 -0.076 0.000 0.954 97 K CA -0.772 55.488 56.287 -0.045 0.000 0.824 97 K CB 1.104 33.569 32.500 -0.059 0.000 1.167 97 K HN 0.400 nan 8.250 nan 0.000 0.431 98 L N 1.319 122.511 121.223 -0.051 0.000 2.643 98 L HA 0.556 4.894 4.340 -0.004 0.000 0.257 98 L C -1.258 175.593 176.870 -0.033 0.000 0.922 98 L CA -0.759 54.036 54.840 -0.074 0.000 0.909 98 L CB 0.918 42.926 42.059 -0.085 0.000 1.424 98 L HN 0.543 nan 8.230 nan 0.000 0.422 99 I N 0.724 121.262 120.570 -0.052 0.000 2.686 99 I HA 0.366 4.534 4.170 -0.004 0.000 0.295 99 I C -0.429 175.688 176.117 -0.000 0.000 1.114 99 I CA -0.948 60.349 61.300 -0.005 0.000 1.038 99 I CB 2.341 40.338 38.000 -0.005 0.000 1.238 99 I HN 0.884 nan 8.210 nan 0.000 0.420 100 H N 6.035 125.081 119.070 -0.041 0.000 3.195 100 H HA 0.143 4.697 4.556 -0.004 0.000 0.302 100 H C -1.251 174.057 175.328 -0.032 0.000 0.950 100 H CA 1.141 57.166 56.048 -0.039 0.000 1.398 100 H CB 0.318 30.071 29.762 -0.015 0.000 1.377 100 H HN 0.381 nan 8.280 nan 0.000 0.572 101 L N 5.680 126.606 121.223 -0.494 0.000 2.628 101 L HA 0.102 4.439 4.340 -0.004 0.000 0.258 101 L C -0.455 176.262 176.870 -0.256 0.000 1.027 101 L CA -0.443 54.230 54.840 -0.278 0.000 0.910 101 L CB 1.440 43.439 42.059 -0.100 0.000 1.157 101 L HN 0.695 nan 8.230 nan 0.000 0.452 102 E N 3.830 123.863 120.200 -0.279 0.000 2.545 102 E HA 0.129 4.477 4.350 -0.004 0.000 0.271 102 E C 0.226 176.847 176.600 0.034 0.000 1.508 102 E CA -0.026 56.326 56.400 -0.080 0.000 1.774 102 E CB -0.228 29.459 29.700 -0.023 0.000 1.460 102 E HN 0.558 nan 8.360 nan 0.000 0.449 103 I N -1.174 119.444 120.570 0.080 0.000 2.474 103 I HA 0.166 4.334 4.170 -0.004 0.000 0.287 103 I C 0.724 176.858 176.117 0.029 0.000 1.048 103 I CA -0.990 60.348 61.300 0.063 0.000 1.383 103 I CB 0.658 38.701 38.000 0.072 0.000 1.412 103 I HN -0.129 nan 8.210 nan 0.000 0.531 104 K N 4.966 125.361 120.400 -0.008 0.000 2.336 104 K HA 0.231 4.548 4.320 -0.004 0.000 0.262 104 K C -2.108 174.422 176.600 -0.117 0.000 0.992 104 K CA -0.984 55.274 56.287 -0.049 0.000 0.927 104 K CB -0.071 32.413 32.500 -0.027 0.000 0.956 104 K HN 0.349 nan 8.250 nan 0.000 0.495 105 P HA -0.233 nan 4.420 nan 0.000 0.217 105 P C 1.099 178.327 177.300 -0.120 0.000 1.148 105 P CA 1.964 64.944 63.100 -0.201 0.000 0.828 105 P CB -0.058 31.556 31.700 -0.145 0.000 0.783 106 A N -0.985 121.791 122.820 -0.072 0.000 1.972 106 A HA -0.174 4.144 4.320 -0.004 0.000 0.219 106 A C 2.125 179.690 177.584 -0.033 0.000 1.169 106 A CA 1.435 53.447 52.037 -0.042 0.000 0.635 106 A CB -1.404 17.581 19.000 -0.026 0.000 0.810 106 A HN 0.165 nan 8.150 nan 0.000 0.446 107 I N -0.242 120.307 120.570 -0.035 0.000 2.296 107 I HA -0.208 3.959 4.170 -0.004 0.000 0.242 107 I C 2.654 178.766 176.117 -0.008 0.000 1.087 107 I CA 1.227 62.519 61.300 -0.013 0.000 1.393 107 I CB -0.514 37.486 38.000 -0.000 0.000 1.093 107 I HN 0.422 nan 8.210 nan 0.000 0.421 108 R N 1.518 122.000 120.500 -0.029 0.000 2.119 108 R HA -0.229 4.109 4.340 -0.004 0.000 0.246 108 R C 1.750 178.061 176.300 0.017 0.000 1.146 108 R CA 2.165 58.267 56.100 0.003 0.000 0.962 108 R CB -1.040 29.207 30.300 -0.087 0.000 0.863 108 R HN 0.312 nan 8.270 nan 0.000 0.442 109 N N 0.737 119.432 118.700 -0.007 0.000 2.149 109 N HA -0.208 4.530 4.740 -0.004 0.000 0.188 109 N C 1.767 177.294 175.510 0.028 0.000 1.019 109 N CA 1.650 54.709 53.050 0.014 0.000 0.857 109 N CB -0.272 38.215 38.487 0.000 0.000 0.997 109 N HN 0.521 nan 8.380 nan 0.000 0.426 110 Q N 0.256 120.068 119.800 0.020 0.000 2.096 110 Q HA 0.049 4.387 4.340 -0.004 0.000 0.197 110 Q C 1.986 178.004 176.000 0.030 0.000 0.964 110 Q CA 0.592 56.409 55.803 0.024 0.000 0.838 110 Q CB 0.053 28.801 28.738 0.017 0.000 0.906 110 Q HN 0.341 nan 8.270 nan 0.000 0.444 111 I N 1.090 121.678 120.570 0.030 0.000 2.163 111 I HA -0.302 3.866 4.170 -0.004 0.000 0.243 111 I C 2.154 178.295 176.117 0.040 0.000 1.085 111 I CA 0.826 62.143 61.300 0.029 0.000 1.347 111 I CB -0.329 37.691 38.000 0.035 0.000 1.044 111 I HN 0.300 nan 8.210 nan 0.000 0.408 112 I N 0.552 121.161 120.570 0.064 0.000 2.286 112 I HA -0.262 3.906 4.170 -0.004 0.000 0.248 112 I C 2.631 178.806 176.117 0.097 0.000 1.115 112 I CA 1.412 62.768 61.300 0.094 0.000 1.392 112 I CB -1.301 36.771 38.000 0.122 0.000 1.065 112 I HN 0.297 nan 8.210 nan 0.000 0.418 113 R N 1.228 121.773 120.500 0.074 0.000 2.080 113 R HA -0.200 4.138 4.340 -0.004 0.000 0.236 113 R C 2.219 178.558 176.300 0.065 0.000 1.137 113 R CA 1.890 58.032 56.100 0.071 0.000 0.943 113 R CB -0.049 30.282 30.300 0.050 0.000 0.846 113 R HN 0.422 nan 8.270 nan 0.000 0.431 114 E N 0.097 120.322 120.200 0.041 0.000 2.106 114 E HA -0.200 4.148 4.350 -0.004 0.000 0.192 114 E C 1.901 178.503 176.600 0.003 0.000 0.984 114 E CA 0.794 57.207 56.400 0.023 0.000 0.806 114 E CB -0.090 29.615 29.700 0.008 0.000 0.750 114 E HN 0.181 nan 8.360 nan 0.000 0.458 115 L N 1.388 122.613 121.223 0.003 0.000 2.201 115 L HA -0.166 4.172 4.340 -0.004 0.000 0.212 115 L C 2.113 178.972 176.870 -0.019 0.000 1.105 115 L CA 1.542 56.353 54.840 -0.049 0.000 0.775 115 L CB -0.341 41.712 42.059 -0.011 0.000 0.913 115 L HN 0.061 nan 8.230 nan 0.000 0.440 116 Q N -0.911 118.970 119.800 0.136 0.000 2.181 116 Q HA -0.147 4.191 4.340 -0.004 0.000 0.205 116 Q C 2.296 178.489 176.000 0.322 0.000 0.980 116 Q CA 1.465 57.474 55.803 0.344 0.000 0.862 116 Q CB -0.508 28.394 28.738 0.274 0.000 0.905 116 Q HN 0.410 nan 8.270 nan 0.000 0.429 117 V N 1.585 121.571 119.914 0.120 0.000 2.439 117 V HA -0.284 3.834 4.120 -0.004 0.000 0.253 117 V C 2.368 178.479 176.094 0.028 0.000 1.074 117 V CA 1.455 63.811 62.300 0.094 0.000 1.076 117 V CB -0.764 31.081 31.823 0.038 0.000 0.664 117 V HN 0.333 nan 8.190 nan 0.000 0.461 118 L N -0.882 120.197 121.223 -0.241 0.000 2.197 118 L HA -0.275 4.063 4.340 -0.004 0.000 0.215 118 L C 2.391 179.190 176.870 -0.119 0.000 1.095 118 L CA 1.659 56.146 54.840 -0.589 0.000 0.764 118 L CB -0.839 40.116 42.059 -1.840 0.000 0.897 118 L HN 0.445 nan 8.230 nan 0.000 0.436 119 H N -0.110 119.162 119.070 0.337 0.000 2.267 119 H HA -0.179 4.374 4.556 -0.004 0.000 0.297 119 H C 2.046 177.579 175.328 0.341 0.000 1.080 119 H CA 1.781 58.155 56.048 0.543 0.000 1.278 119 H CB 0.004 29.999 29.762 0.389 0.000 1.365 119 H HN 0.342 nan 8.280 nan 0.000 0.489 120 E N -0.170 120.272 120.200 0.403 0.000 2.516 120 E HA -0.038 4.309 4.350 -0.004 0.000 0.199 120 E C 0.015 176.868 176.600 0.422 0.000 1.069 120 E CA 0.141 56.770 56.400 0.381 0.000 0.876 120 E CB 0.125 30.054 29.700 0.382 0.000 0.843 120 E HN 0.368 nan 8.360 nan 0.000 0.530 121 C N 2.945 122.393 119.300 0.246 0.000 2.700 121 C HA 0.257 4.715 4.460 -0.004 0.000 0.529 121 C C -0.078 175.037 174.990 0.209 0.000 1.093 121 C CA -1.081 58.035 59.018 0.164 0.000 1.320 121 C CB -1.986 25.719 27.740 -0.058 0.000 1.478 121 C HN 0.186 nan 8.230 nan 0.000 0.598 122 N N 1.493 120.317 118.700 0.207 0.000 2.407 122 N HA 0.607 5.345 4.740 -0.004 0.000 0.277 122 N C -0.573 174.786 175.510 -0.252 0.000 0.995 122 N CA 0.175 53.212 53.050 -0.022 0.000 0.903 122 N CB 1.821 40.339 38.487 0.053 0.000 1.218 122 N HN 0.477 nan 8.380 nan 0.000 0.487 123 S N 1.377 116.847 115.700 -0.384 0.000 2.565 123 S HA 0.515 4.983 4.470 -0.004 0.000 0.269 123 S C -2.330 172.026 174.600 -0.407 0.000 1.153 123 S CA -1.166 56.730 58.200 -0.506 0.000 0.835 123 S CB 1.285 63.949 63.200 -0.892 0.000 1.122 123 S HN 0.135 nan 8.310 nan 0.000 0.462 124 P HA 0.049 nan 4.420 nan 0.000 0.225 124 P C -0.176 176.697 177.300 -0.712 0.000 1.148 124 P CA 1.121 63.824 63.100 -0.661 0.000 0.779 124 P CB -0.131 31.006 31.700 -0.937 0.000 0.780 125 Y N -1.618 118.562 120.300 -0.201 0.000 2.658 125 Y HA 0.395 4.944 4.550 -0.003 0.000 0.276 125 Y C 0.786 176.604 175.900 -0.136 0.000 1.167 125 Y CA -0.400 57.613 58.100 -0.145 0.000 1.230 125 Y CB 0.065 38.458 38.460 -0.111 0.000 1.144 125 Y HN -0.150 nan 8.280 nan 0.000 0.529 126 I N 0.200 120.715 120.570 -0.090 0.000 2.569 126 I HA 0.226 4.394 4.170 -0.004 0.000 0.290 126 I C -0.753 175.313 176.117 -0.086 0.000 1.088 126 I CA -1.252 60.008 61.300 -0.066 0.000 1.047 126 I CB 2.652 40.593 38.000 -0.098 0.000 1.237 126 I HN -0.340 nan 8.210 nan 0.000 0.421 127 V N 5.557 125.478 119.914 0.011 0.000 2.393 127 V HA 0.064 4.182 4.120 -0.004 0.000 0.257 127 V C 1.204 177.275 176.094 -0.039 0.000 1.040 127 V CA -0.144 62.145 62.300 -0.019 0.000 1.097 127 V CB -0.229 31.626 31.823 0.054 0.000 1.101 127 V HN 0.913 nan 8.190 nan 0.000 0.479 128 G N 4.994 113.633 108.800 -0.268 0.000 2.414 128 G HA2 0.255 4.213 3.960 -0.004 0.000 0.236 128 G HA3 0.255 4.213 3.960 -0.004 0.000 0.236 128 G C -0.538 174.387 174.900 0.043 0.000 1.293 128 G CA -0.088 44.805 45.100 -0.345 0.000 0.869 128 G HN 0.709 nan 8.290 nan 0.000 0.556 129 F N 1.817 121.745 119.950 -0.038 0.000 2.572 129 F HA 0.774 5.300 4.527 -0.002 0.000 0.342 129 F C 0.009 175.669 175.800 -0.232 0.000 1.064 129 F CA -1.991 55.941 58.000 -0.112 0.000 1.008 129 F CB 0.958 39.903 39.000 -0.092 0.000 1.303 129 F HN 0.361 nan 8.300 nan 0.000 0.492 130 Y N 0.712 120.525 120.300 -0.811 0.000 2.583 130 Y HA 0.676 5.224 4.550 -0.003 0.000 0.270 130 Y C 1.212 176.351 175.900 -1.268 0.000 1.113 130 Y CA 0.315 57.901 58.100 -0.856 0.000 1.307 130 Y CB -0.225 38.041 38.460 -0.322 0.000 1.369 130 Y HN 0.845 nan 8.280 nan 0.000 0.506 131 G N -0.913 107.566 108.800 -0.535 0.000 2.619 131 G HA2 0.665 4.622 3.960 -0.004 0.000 0.305 131 G HA3 0.665 4.622 3.960 -0.004 0.000 0.305 131 G C -1.932 173.145 174.900 0.295 0.000 1.330 131 G CA -0.263 44.797 45.100 -0.067 0.000 0.789 131 G HN 0.341 nan 8.290 nan 0.000 0.487 132 A N -0.853 122.178 122.820 0.352 0.000 2.520 132 A HA 0.951 5.269 4.320 -0.004 0.000 0.298 132 A C -1.100 176.663 177.584 0.299 0.000 1.051 132 A CA -0.562 51.607 52.037 0.221 0.000 0.690 132 A CB 1.136 20.244 19.000 0.180 0.000 1.281 132 A HN 2.082 nan 8.150 nan 0.000 0.402 133 F N -0.584 119.443 119.950 0.128 0.000 2.741 133 F HA 0.766 5.291 4.527 -0.003 0.000 0.313 133 F C -1.089 174.803 175.800 0.154 0.000 1.153 133 F CA -1.217 56.872 58.000 0.150 0.000 0.931 133 F CB 0.599 39.692 39.000 0.155 0.000 1.335 133 F HN 0.615 nan 8.300 nan 0.000 0.460 134 Y N 0.396 120.860 120.300 0.274 0.000 2.356 134 Y HA 0.601 5.148 4.550 -0.004 0.000 0.341 134 Y C 0.481 176.531 175.900 0.250 0.000 1.343 134 Y CA 0.125 58.312 58.100 0.145 0.000 1.570 134 Y CB 1.514 40.039 38.460 0.109 0.000 1.558 134 Y HN 0.770 nan 8.280 nan 0.000 0.557 135 S N 1.720 117.335 115.700 -0.140 0.000 2.730 135 S HA 0.244 4.712 4.470 -0.004 0.000 0.150 135 S C -0.945 173.634 174.600 -0.035 0.000 1.139 135 S CA -0.007 58.205 58.200 0.019 0.000 1.155 135 S CB -0.810 62.391 63.200 0.002 0.000 1.682 135 S HN 0.839 nan 8.310 nan 0.000 0.452 136 D N 1.036 121.560 120.400 0.207 0.000 2.462 136 D HA -0.163 4.475 4.640 -0.004 0.000 0.172 136 D C 0.780 177.213 176.300 0.221 0.000 1.218 136 D CA 2.439 56.569 54.000 0.218 0.000 1.131 136 D CB -1.293 39.571 40.800 0.105 0.000 1.155 136 D HN 1.074 nan 8.370 nan 0.000 0.443 137 G N 0.159 108.882 108.800 -0.129 0.000 4.990 137 G HA2 0.390 4.348 3.960 -0.004 0.000 0.221 137 G HA3 0.390 4.348 3.960 -0.004 0.000 0.221 137 G C -0.736 173.847 174.900 -0.529 0.000 0.986 137 G CA 0.226 45.204 45.100 -0.203 0.000 1.002 137 G HN 0.470 nan 8.290 nan 0.000 0.531 138 E N 0.009 119.621 120.200 -0.980 0.000 2.400 138 E HA 0.482 4.830 4.350 -0.004 0.000 0.285 138 E C -1.361 174.840 176.600 -0.664 0.000 1.005 138 E CA -1.097 54.923 56.400 -0.632 0.000 0.816 138 E CB 1.139 30.652 29.700 -0.312 0.000 1.220 138 E HN 0.059 nan 8.360 nan 0.000 0.426 139 I N 1.939 122.284 120.570 -0.374 0.000 2.428 139 I HA 0.259 4.427 4.170 -0.004 0.000 0.289 139 I C -0.399 175.520 176.117 -0.330 0.000 1.019 139 I CA -0.615 60.526 61.300 -0.265 0.000 1.351 139 I CB 1.574 39.505 38.000 -0.116 0.000 1.412 139 I HN 0.464 nan 8.210 nan 0.000 0.513 140 S N 7.131 122.505 115.700 -0.543 0.000 2.669 140 S HA 0.516 4.984 4.470 -0.004 0.000 0.315 140 S C -0.236 174.003 174.600 -0.601 0.000 1.106 140 S CA -0.519 57.263 58.200 -0.696 0.000 1.107 140 S CB 0.850 63.314 63.200 -1.227 0.000 0.990 140 S HN 0.355 nan 8.310 nan 0.000 0.471 141 I N 2.923 123.326 120.570 -0.278 0.000 2.342 141 I HA 0.259 4.426 4.170 -0.004 0.000 0.291 141 I C -0.329 175.776 176.117 -0.021 0.000 1.010 141 I CA -0.439 60.803 61.300 -0.097 0.000 1.308 141 I CB 0.755 38.724 38.000 -0.052 0.000 1.400 141 I HN 0.561 nan 8.210 nan 0.000 0.488 142 C N 7.894 127.258 119.300 0.106 0.000 2.303 142 C HA 0.719 5.177 4.460 -0.004 0.000 0.326 142 C C 0.225 175.409 174.990 0.323 0.000 1.285 142 C CA -0.734 58.397 59.018 0.189 0.000 1.675 142 C CB -0.082 27.794 27.740 0.227 0.000 2.289 142 C HN 0.794 nan 8.230 nan 0.000 0.512 143 M N 0.287 120.085 119.600 0.331 0.000 2.779 143 M HA 0.598 5.076 4.480 -0.004 0.000 0.277 143 M C -0.558 175.947 176.300 0.342 0.000 1.284 143 M CA -0.611 54.859 55.300 0.283 0.000 0.801 143 M CB 1.104 33.822 32.600 0.195 0.000 1.712 143 M HN 0.606 nan 8.290 nan 0.000 0.453 144 E N 1.073 121.403 120.200 0.217 0.000 2.467 144 E HA -0.093 4.255 4.350 -0.004 0.000 0.264 144 E C -1.252 175.503 176.600 0.258 0.000 1.020 144 E CA 0.312 56.877 56.400 0.274 0.000 0.945 144 E CB 0.419 30.193 29.700 0.123 0.000 0.942 144 E HN 0.715 nan 8.360 nan 0.000 0.449 145 H N 5.169 124.355 119.070 0.192 0.000 2.685 145 H HA 0.190 4.744 4.556 -0.003 0.000 0.286 145 H C -0.583 174.806 175.328 0.102 0.000 1.102 145 H CA -0.824 55.307 56.048 0.139 0.000 1.254 145 H CB 0.331 30.178 29.762 0.141 0.000 1.397 145 H HN 0.330 nan 8.280 nan 0.000 0.473 146 M N 5.076 124.490 119.600 -0.311 0.000 2.319 146 M HA 0.062 4.540 4.480 -0.004 0.000 0.343 146 M C 0.492 176.523 176.300 -0.447 0.000 1.364 146 M CA -0.374 54.774 55.300 -0.253 0.000 1.292 146 M CB 0.487 33.022 32.600 -0.109 0.000 1.432 146 M HN 0.788 nan 8.290 nan 0.000 0.448 147 D N 1.823 122.008 120.400 -0.359 0.000 2.265 147 D HA -0.139 4.499 4.640 -0.004 0.000 0.208 147 D C 1.516 177.787 176.300 -0.047 0.000 0.977 147 D CA 1.298 55.211 54.000 -0.145 0.000 0.871 147 D CB -0.384 40.522 40.800 0.176 0.000 0.925 147 D HN 0.685 nan 8.370 nan 0.000 0.485 148 G N -0.608 108.171 108.800 -0.035 0.000 2.650 148 G HA2 0.338 4.296 3.960 -0.004 0.000 0.214 148 G HA3 0.338 4.296 3.960 -0.004 0.000 0.214 148 G C 0.943 175.844 174.900 0.002 0.000 1.136 148 G CA 0.277 45.384 45.100 0.011 0.000 0.789 148 G HN 0.746 nan 8.290 nan 0.000 0.536 149 G N -0.273 108.506 108.800 -0.035 0.000 2.846 149 G HA2 0.108 4.066 3.960 -0.004 0.000 0.660 149 G HA3 0.108 4.066 3.960 -0.004 0.000 0.660 149 G C 0.268 175.172 174.900 0.007 0.000 1.464 149 G CA 0.004 45.091 45.100 -0.021 0.000 0.891 149 G HN 1.460 nan 8.290 nan 0.000 0.552 150 S N -0.388 115.318 115.700 0.010 0.000 2.579 150 S HA 0.376 4.843 4.470 -0.004 0.000 0.275 150 S C 1.868 176.493 174.600 0.041 0.000 1.345 150 S CA 0.082 58.297 58.200 0.025 0.000 1.031 150 S CB 1.040 64.250 63.200 0.017 0.000 0.892 150 S HN 1.110 nan 8.310 nan 0.000 0.529 151 L N 0.715 121.971 121.223 0.056 0.000 2.261 151 L HA -0.127 4.211 4.340 -0.004 0.000 0.216 151 L C 2.455 179.363 176.870 0.062 0.000 1.114 151 L CA 1.471 56.355 54.840 0.073 0.000 0.777 151 L CB -0.776 41.333 42.059 0.082 0.000 0.910 151 L HN 0.810 nan 8.230 nan 0.000 0.440 152 D N 0.260 120.688 120.400 0.047 0.000 2.097 152 D HA -0.217 4.421 4.640 -0.004 0.000 0.195 152 D C 2.192 178.520 176.300 0.047 0.000 0.989 152 D CA 1.576 55.606 54.000 0.050 0.000 0.827 152 D CB 0.077 40.901 40.800 0.039 0.000 0.966 152 D HN 0.345 nan 8.370 nan 0.000 0.456 153 Q N -0.322 119.499 119.800 0.035 0.000 2.050 153 Q HA -0.085 4.253 4.340 -0.004 0.000 0.202 153 Q C 2.500 178.519 176.000 0.032 0.000 0.980 153 Q CA 1.315 57.135 55.803 0.028 0.000 0.840 153 Q CB -0.037 28.711 28.738 0.017 0.000 0.898 153 Q HN 0.199 nan 8.270 nan 0.000 0.424 154 V N 1.167 121.105 119.914 0.040 0.000 2.392 154 V HA -0.242 3.876 4.120 -0.004 0.000 0.249 154 V C 2.122 178.254 176.094 0.062 0.000 1.059 154 V CA 1.397 63.723 62.300 0.044 0.000 1.051 154 V CB -0.516 31.346 31.823 0.065 0.000 0.658 154 V HN 0.319 nan 8.190 nan 0.000 0.455 155 L N 0.260 121.527 121.223 0.074 0.000 2.275 155 L HA -0.113 4.225 4.340 -0.004 0.000 0.215 155 L C 2.244 179.156 176.870 0.070 0.000 1.119 155 L CA 1.925 56.815 54.840 0.084 0.000 0.790 155 L CB -0.796 41.314 42.059 0.086 0.000 0.919 155 L HN 0.316 nan 8.230 nan 0.000 0.443 156 K N -0.411 120.020 120.400 0.052 0.000 2.137 156 K HA -0.059 4.259 4.320 -0.004 0.000 0.202 156 K C 1.284 177.902 176.600 0.030 0.000 1.052 156 K CA 0.876 57.187 56.287 0.040 0.000 0.961 156 K CB 0.103 32.621 32.500 0.031 0.000 0.741 156 K HN 0.241 nan 8.250 nan 0.000 0.452 157 K N -0.311 120.101 120.400 0.021 0.000 2.520 157 K HA 0.168 4.486 4.320 -0.004 0.000 0.205 157 K C 0.285 176.885 176.600 0.000 0.000 1.035 157 K CA 0.164 56.451 56.287 0.001 0.000 1.188 157 K CB 1.125 33.613 32.500 -0.020 0.000 0.894 157 K HN 0.149 nan 8.250 nan 0.000 0.497 158 A N -0.586 122.258 122.820 0.041 0.000 2.533 158 A HA 0.389 4.706 4.320 -0.004 0.000 0.180 158 A C 1.312 178.957 177.584 0.103 0.000 1.566 158 A CA 0.446 52.535 52.037 0.086 0.000 1.153 158 A CB 0.226 19.323 19.000 0.162 0.000 1.462 158 A HN 0.314 nan 8.150 nan 0.000 0.523 159 G N 1.077 109.925 108.800 0.079 0.000 4.754 159 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.222 159 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.222 159 G C 0.412 175.368 174.900 0.092 0.000 1.377 159 G CA 0.714 45.859 45.100 0.074 0.000 0.942 159 G HN 1.351 nan 8.290 nan 0.000 0.671 160 R N -0.155 120.412 120.500 0.111 0.000 2.686 160 R HA 0.774 5.112 4.340 -0.004 0.000 0.283 160 R C -0.888 175.489 176.300 0.129 0.000 0.978 160 R CA -1.116 55.057 56.100 0.122 0.000 0.897 160 R CB 1.741 32.115 30.300 0.124 0.000 1.192 160 R HN 0.313 nan 8.270 nan 0.000 0.457 161 I N 2.749 123.388 120.570 0.116 0.000 2.359 161 I HA 0.313 4.481 4.170 -0.004 0.000 0.294 161 I C -2.051 174.070 176.117 0.005 0.000 0.987 161 I CA -2.697 58.642 61.300 0.064 0.000 1.225 161 I CB 1.880 39.924 38.000 0.073 0.000 1.366 161 I HN 0.329 nan 8.210 nan 0.000 0.466 162 P HA -0.002 nan 4.420 nan 0.000 0.268 162 P C 0.585 177.799 177.300 -0.143 0.000 1.204 162 P CA -0.020 62.965 63.100 -0.191 0.000 0.768 162 P CB 0.716 32.149 31.700 -0.444 0.000 0.842 163 E N 2.550 122.700 120.200 -0.083 0.000 2.058 163 E HA -0.290 4.057 4.350 -0.004 0.000 0.194 163 E C 1.298 177.771 176.600 -0.213 0.000 0.997 163 E CA 1.382 57.654 56.400 -0.213 0.000 0.801 163 E CB -0.085 29.524 29.700 -0.153 0.000 0.746 163 E HN 0.453 nan 8.360 nan 0.000 0.450 164 Q N 0.144 119.843 119.800 -0.168 0.000 2.173 164 Q HA -0.216 4.122 4.340 -0.004 0.000 0.208 164 Q C 2.306 178.226 176.000 -0.134 0.000 0.989 164 Q CA 1.949 57.661 55.803 -0.151 0.000 0.872 164 Q CB -0.226 28.413 28.738 -0.165 0.000 0.909 164 Q HN 0.472 nan 8.270 nan 0.000 0.420 165 I N 0.185 120.660 120.570 -0.159 0.000 2.277 165 I HA -0.214 3.954 4.170 -0.004 0.000 0.243 165 I C 2.077 178.206 176.117 0.020 0.000 1.094 165 I CA 0.689 61.945 61.300 -0.074 0.000 1.393 165 I CB -0.226 37.648 38.000 -0.210 0.000 1.078 165 I HN 0.190 nan 8.210 nan 0.000 0.417 166 L N 0.842 122.048 121.223 -0.029 0.000 2.270 166 L HA -0.202 4.136 4.340 -0.004 0.000 0.217 166 L C 2.568 179.494 176.870 0.093 0.000 1.107 166 L CA 1.372 56.230 54.840 0.030 0.000 0.772 166 L CB -1.238 40.793 42.059 -0.047 0.000 0.902 166 L HN 0.363 nan 8.230 nan 0.000 0.439 167 G N 0.098 108.920 108.800 0.036 0.000 2.453 167 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.215 167 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.215 167 G C 1.649 176.484 174.900 -0.108 0.000 1.201 167 G CA 0.325 45.351 45.100 -0.123 0.000 0.784 167 G HN 0.163 nan 8.290 nan 0.000 0.545 168 K N 0.525 120.903 120.400 -0.037 0.000 2.044 168 K HA -0.077 4.241 4.320 -0.004 0.000 0.210 168 K C 2.635 179.256 176.600 0.034 0.000 1.049 168 K CA 1.051 57.338 56.287 0.000 0.000 0.927 168 K CB -1.244 31.303 32.500 0.079 0.000 0.713 168 K HN 0.284 nan 8.250 nan 0.000 0.443 169 V N 1.779 121.758 119.914 0.108 0.000 2.231 169 V HA -0.278 3.840 4.120 -0.004 0.000 0.248 169 V C 2.444 178.596 176.094 0.097 0.000 1.054 169 V CA 2.195 64.566 62.300 0.119 0.000 1.015 169 V CB -0.741 31.176 31.823 0.156 0.000 0.638 169 V HN 0.272 nan 8.190 nan 0.000 0.444 170 S N -0.132 115.643 115.700 0.125 0.000 2.365 170 S HA -0.209 4.259 4.470 -0.004 0.000 0.225 170 S C 1.837 176.495 174.600 0.097 0.000 1.039 170 S CA 2.086 60.391 58.200 0.176 0.000 1.033 170 S CB -0.465 62.896 63.200 0.268 0.000 0.887 170 S HN 0.489 nan 8.310 nan 0.000 0.447 171 I N 1.722 122.296 120.570 0.007 0.000 2.069 171 I HA -0.294 3.874 4.170 -0.004 0.000 0.237 171 I C 2.810 178.886 176.117 -0.067 0.000 1.053 171 I CA 1.332 62.607 61.300 -0.043 0.000 1.311 171 I CB -0.793 37.161 38.000 -0.076 0.000 1.030 171 I HN 0.297 nan 8.210 nan 0.000 0.398 172 A N 0.527 123.342 122.820 -0.008 0.000 1.903 172 A HA -0.219 4.099 4.320 -0.004 0.000 0.219 172 A C 2.446 180.012 177.584 -0.029 0.000 1.191 172 A CA 2.385 54.456 52.037 0.056 0.000 0.638 172 A CB -1.214 17.883 19.000 0.161 0.000 0.823 172 A HN 0.290 nan 8.150 nan 0.000 0.451 173 V N 0.131 120.052 119.914 0.011 0.000 2.255 173 V HA -0.306 3.812 4.120 -0.004 0.000 0.247 173 V C 2.455 178.532 176.094 -0.029 0.000 1.051 173 V CA 2.218 64.521 62.300 0.005 0.000 1.018 173 V CB -0.701 31.140 31.823 0.031 0.000 0.641 173 V HN 0.601 nan 8.190 nan 0.000 0.445 174 I N -0.495 120.065 120.570 -0.016 0.000 2.163 174 I HA -0.289 3.879 4.170 -0.004 0.000 0.243 174 I C 2.562 178.618 176.117 -0.102 0.000 1.085 174 I CA 1.767 63.056 61.300 -0.018 0.000 1.347 174 I CB -0.505 37.520 38.000 0.042 0.000 1.044 174 I HN 0.275 nan 8.210 nan 0.000 0.408 175 K N 0.799 121.047 120.400 -0.253 0.000 2.057 175 K HA -0.115 4.203 4.320 -0.004 0.000 0.207 175 K C 2.199 178.610 176.600 -0.315 0.000 1.049 175 K CA 1.434 57.462 56.287 -0.433 0.000 0.931 175 K CB -0.526 31.354 32.500 -1.033 0.000 0.714 175 K HN 0.468 nan 8.250 nan 0.000 0.440 176 G N 1.901 110.554 108.800 -0.244 0.000 2.511 176 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.216 176 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.216 176 G C 1.502 176.423 174.900 0.036 0.000 1.218 176 G CA 0.759 45.854 45.100 -0.008 0.000 0.788 176 G HN 0.102 nan 8.290 nan 0.000 0.560 177 L N 0.397 121.623 121.223 0.005 0.000 2.081 177 L HA -0.131 4.207 4.340 -0.004 0.000 0.212 177 L C 3.173 180.051 176.870 0.014 0.000 1.080 177 L CA 1.599 56.450 54.840 0.019 0.000 0.754 177 L CB -0.984 41.087 42.059 0.020 0.000 0.893 177 L HN 0.200 nan 8.230 nan 0.000 0.433 178 T N -1.118 113.438 114.554 0.004 0.000 2.708 178 T HA -0.265 4.083 4.350 -0.004 0.000 0.266 178 T C 1.701 176.419 174.700 0.031 0.000 1.037 178 T CA 1.716 63.819 62.100 0.006 0.000 1.146 178 T CB -0.407 68.452 68.868 -0.014 0.000 0.865 178 T HN 0.366 nan 8.240 nan 0.000 0.435 179 Y N 1.802 122.076 120.300 -0.043 0.000 2.081 179 Y HA -0.193 4.355 4.550 -0.003 0.000 0.280 179 Y C 1.937 177.861 175.900 0.040 0.000 1.163 179 Y CA 1.158 59.260 58.100 0.004 0.000 1.135 179 Y CB -0.737 37.739 38.460 0.027 0.000 0.970 179 Y HN 0.050 nan 8.280 nan 0.000 0.498 180 L N 0.646 121.791 121.223 -0.130 0.000 1.956 180 L HA -0.278 4.060 4.340 -0.004 0.000 0.216 180 L C 2.828 179.616 176.870 -0.137 0.000 1.073 180 L CA 2.493 57.217 54.840 -0.193 0.000 0.762 180 L CB -1.102 40.877 42.059 -0.133 0.000 0.889 180 L HN 0.179 nan 8.230 nan 0.000 0.433 181 R N -0.620 119.836 120.500 -0.074 0.000 2.083 181 R HA -0.179 4.158 4.340 -0.004 0.000 0.237 181 R C 2.197 178.451 176.300 -0.076 0.000 1.137 181 R CA 1.539 57.611 56.100 -0.046 0.000 0.951 181 R CB -0.088 30.201 30.300 -0.019 0.000 0.851 181 R HN 0.388 nan 8.270 nan 0.000 0.434 182 E N 0.221 120.360 120.200 -0.101 0.000 2.107 182 E HA -0.127 4.221 4.350 -0.004 0.000 0.191 182 E C 1.561 178.060 176.600 -0.169 0.000 0.982 182 E CA 1.035 57.374 56.400 -0.103 0.000 0.809 182 E CB 0.122 29.781 29.700 -0.067 0.000 0.756 182 E HN 0.198 nan 8.360 nan 0.000 0.459 183 K N -0.357 119.862 120.400 -0.302 0.000 2.353 183 K HA 0.125 4.443 4.320 -0.004 0.000 0.195 183 K C 0.998 177.195 176.600 -0.672 0.000 1.031 183 K CA 0.319 56.327 56.287 -0.465 0.000 1.079 183 K CB 0.574 32.696 32.500 -0.630 0.000 0.857 183 K HN 0.266 nan 8.250 nan 0.000 0.535 184 H N 0.043 118.980 119.070 -0.221 0.000 3.650 184 H HA 0.161 4.715 4.556 -0.004 0.000 0.260 184 H C -0.134 175.146 175.328 -0.080 0.000 1.194 184 H CA -0.116 55.855 56.048 -0.128 0.000 1.135 184 H CB 0.998 30.685 29.762 -0.125 0.000 1.612 184 H HN -0.068 nan 8.280 nan 0.000 0.703 185 K N 0.283 120.681 120.400 -0.004 0.000 3.495 185 K HA -0.186 4.132 4.320 -0.004 0.000 0.315 185 K C 0.303 176.915 176.600 0.019 0.000 1.301 185 K CA 0.716 57.001 56.287 -0.004 0.000 0.985 185 K CB -2.191 30.305 32.500 -0.007 0.000 1.244 185 K HN 0.402 nan 8.250 nan 0.000 0.433 186 I N 2.174 122.770 120.570 0.043 0.000 2.396 186 I HA 0.227 4.395 4.170 -0.004 0.000 0.292 186 I C 1.036 177.181 176.117 0.046 0.000 0.999 186 I CA -0.639 60.694 61.300 0.054 0.000 1.310 186 I CB 0.813 38.857 38.000 0.074 0.000 1.404 186 I HN 0.056 nan 8.210 nan 0.000 0.496 187 M N 3.652 123.301 119.600 0.082 0.000 2.578 187 M HA 0.396 4.874 4.480 -0.004 0.000 0.321 187 M C 0.902 177.308 176.300 0.177 0.000 1.182 187 M CA -0.598 54.772 55.300 0.116 0.000 0.965 187 M CB 1.719 34.397 32.600 0.130 0.000 1.694 187 M HN 0.458 nan 8.290 nan 0.000 0.461 188 H N 2.215 121.348 119.070 0.104 0.000 2.319 188 H HA -0.116 4.437 4.556 -0.004 0.000 0.297 188 H C 0.633 176.057 175.328 0.161 0.000 1.097 188 H CA 3.101 59.237 56.048 0.147 0.000 1.285 188 H CB 0.313 30.127 29.762 0.087 0.000 1.368 188 H HN 0.919 nan 8.280 nan 0.000 0.495 189 R N -0.988 119.702 120.500 0.316 0.000 3.902 189 R HA -0.166 4.172 4.340 -0.004 0.000 0.445 189 R C -0.098 176.294 176.300 0.153 0.000 0.709 189 R CA 1.483 57.712 56.100 0.215 0.000 1.607 189 R CB -1.241 29.169 30.300 0.185 0.000 2.233 189 R HN 0.369 nan 8.270 nan 0.000 0.430 190 D N 0.687 121.264 120.400 0.295 0.000 2.381 190 D HA 0.246 4.883 4.640 -0.004 0.000 0.245 190 D C -1.242 175.166 176.300 0.181 0.000 1.297 190 D CA -0.169 53.953 54.000 0.203 0.000 0.931 190 D CB 1.262 42.148 40.800 0.144 0.000 1.334 190 D HN -0.043 nan 8.370 nan 0.000 0.535 191 V N 4.256 124.142 119.914 -0.047 0.000 2.333 191 V HA 0.410 4.528 4.120 -0.004 0.000 0.274 191 V C 0.145 176.029 176.094 -0.351 0.000 1.028 191 V CA -0.263 61.868 62.300 -0.282 0.000 0.851 191 V CB 1.279 32.946 31.823 -0.261 0.000 1.000 191 V HN 0.273 nan 8.190 nan 0.000 0.456 192 K N 5.073 125.258 120.400 -0.359 0.000 2.443 192 K HA 0.497 4.815 4.320 -0.004 0.000 0.251 192 K C -2.216 174.228 176.600 -0.259 0.000 0.972 192 K CA -1.823 54.150 56.287 -0.524 0.000 0.833 192 K CB 2.272 34.498 32.500 -0.458 0.000 1.317 192 K HN 0.091 nan 8.250 nan 0.000 0.441 193 P HA -0.174 nan 4.420 nan 0.000 0.221 193 P C 0.681 177.967 177.300 -0.024 0.000 1.145 193 P CA 1.154 64.225 63.100 -0.049 0.000 0.795 193 P CB 0.143 31.857 31.700 0.022 0.000 0.775 194 S N -2.384 113.290 115.700 -0.043 0.000 2.607 194 S HA 0.061 4.528 4.470 -0.004 0.000 0.224 194 S C 1.260 175.857 174.600 -0.005 0.000 0.969 194 S CA 0.367 58.559 58.200 -0.013 0.000 0.927 194 S CB -0.749 62.444 63.200 -0.011 0.000 0.772 194 S HN 0.059 nan 8.310 nan 0.000 0.533 195 N N 0.745 119.439 118.700 -0.010 0.000 2.170 195 N HA 0.376 5.114 4.740 -0.004 0.000 0.222 195 N C -0.662 174.883 175.510 0.058 0.000 1.218 195 N CA -0.041 53.035 53.050 0.043 0.000 0.889 195 N CB 0.632 39.169 38.487 0.083 0.000 1.083 195 N HN 0.454 nan 8.380 nan 0.000 0.520 196 I N 2.285 122.871 120.570 0.027 0.000 2.361 196 I HA 0.236 4.404 4.170 -0.004 0.000 0.282 196 I C -0.175 175.973 176.117 0.051 0.000 1.075 196 I CA -0.401 60.923 61.300 0.041 0.000 1.205 196 I CB 0.573 38.592 38.000 0.031 0.000 1.406 196 I HN -0.258 nan 8.210 nan 0.000 0.481 197 L N 6.248 127.501 121.223 0.049 0.000 2.397 197 L HA 0.486 4.824 4.340 -0.004 0.000 0.271 197 L C -0.208 176.684 176.870 0.037 0.000 1.148 197 L CA -0.558 54.301 54.840 0.032 0.000 0.825 197 L CB 1.240 43.308 42.059 0.014 0.000 1.117 197 L HN 0.245 nan 8.230 nan 0.000 0.456 198 V N 2.058 122.001 119.914 0.048 0.000 2.567 198 V HA 0.239 4.357 4.120 -0.004 0.000 0.298 198 V C -0.411 175.725 176.094 0.071 0.000 1.047 198 V CA -0.903 61.447 62.300 0.083 0.000 0.880 198 V CB 1.849 33.798 31.823 0.210 0.000 1.009 198 V HN 0.935 nan 8.190 nan 0.000 0.429 199 N N 2.771 121.497 118.700 0.043 0.000 2.491 199 N HA 0.251 4.989 4.740 -0.004 0.000 0.279 199 N C 1.205 176.770 175.510 0.091 0.000 1.236 199 N CA -0.159 52.915 53.050 0.041 0.000 0.982 199 N CB 0.708 39.205 38.487 0.016 0.000 1.194 199 N HN 0.459 nan 8.380 nan 0.000 0.582 200 S N -1.187 114.562 115.700 0.081 0.000 2.507 200 S HA -0.045 4.423 4.470 -0.004 0.000 0.235 200 S C 1.296 175.954 174.600 0.097 0.000 0.988 200 S CA 0.243 58.500 58.200 0.096 0.000 0.944 200 S CB -0.420 62.824 63.200 0.074 0.000 0.762 200 S HN 0.558 nan 8.310 nan 0.000 0.526 201 R N 1.031 121.569 120.500 0.063 0.000 2.339 201 R HA 0.124 4.461 4.340 -0.004 0.000 0.199 201 R C 1.576 177.889 176.300 0.021 0.000 1.018 201 R CA 0.419 56.539 56.100 0.033 0.000 1.036 201 R CB -0.704 29.595 30.300 -0.003 0.000 0.899 201 R HN 0.633 nan 8.270 nan 0.000 0.473 202 G N 1.279 110.131 108.800 0.086 0.000 2.153 202 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.252 202 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.252 202 G C -0.156 174.488 174.900 -0.427 0.000 0.994 202 G CA 0.157 45.263 45.100 0.010 0.000 0.698 202 G HN 0.418 nan 8.290 nan 0.000 0.521 203 E N -0.648 119.422 120.200 -0.218 0.000 2.373 203 E HA 0.576 4.924 4.350 -0.004 0.000 0.263 203 E C 0.352 176.812 176.600 -0.234 0.000 1.073 203 E CA -0.210 56.045 56.400 -0.243 0.000 0.894 203 E CB 0.876 30.484 29.700 -0.154 0.000 1.008 203 E HN 0.383 nan 8.360 nan 0.000 0.420 204 I N 2.610 123.054 120.570 -0.210 0.000 2.478 204 I HA 0.327 4.495 4.170 -0.004 0.000 0.287 204 I C -0.464 175.629 176.117 -0.040 0.000 1.042 204 I CA -0.584 60.660 61.300 -0.094 0.000 1.067 204 I CB 1.454 39.408 38.000 -0.077 0.000 1.233 204 I HN 0.239 nan 8.210 nan 0.000 0.431 205 K N 6.290 126.684 120.400 -0.010 0.000 2.482 205 K HA 0.710 5.028 4.320 -0.004 0.000 0.257 205 K C -1.293 175.341 176.600 0.056 0.000 0.969 205 K CA -0.896 55.394 56.287 0.006 0.000 0.842 205 K CB 3.115 35.587 32.500 -0.046 0.000 1.359 205 K HN 0.385 nan 8.250 nan 0.000 0.441 206 L N 1.049 122.325 121.223 0.089 0.000 2.358 206 L HA 0.627 4.965 4.340 -0.004 0.000 0.268 206 L C 0.135 177.170 176.870 0.275 0.000 1.032 206 L CA -0.760 54.185 54.840 0.174 0.000 0.805 206 L CB 1.344 43.523 42.059 0.200 0.000 1.253 206 L HN 0.908 nan 8.230 nan 0.000 0.452 207 C N -2.278 117.255 119.300 0.388 0.000 3.316 207 C HA 0.519 4.977 4.460 -0.004 0.000 0.360 207 C C -0.498 174.669 174.990 0.296 0.000 1.560 207 C CA -0.709 58.516 59.018 0.344 0.000 1.229 207 C CB 1.447 29.277 27.740 0.150 0.000 1.823 207 C HN 0.927 nan 8.230 nan 0.000 0.440 208 D N 0.049 120.458 120.400 0.015 0.000 2.882 208 D HA -0.148 4.490 4.640 -0.004 0.000 0.229 208 D C -0.380 175.841 176.300 -0.133 0.000 1.167 208 D CA 1.838 55.798 54.000 -0.066 0.000 0.759 208 D CB -1.587 39.240 40.800 0.045 0.000 1.088 208 D HN 0.851 nan 8.370 nan 0.000 0.425 209 F N -0.986 118.726 119.950 -0.396 0.000 2.404 209 F HA 0.615 5.140 4.527 -0.004 0.000 0.345 209 F C 1.194 176.813 175.800 -0.302 0.000 1.110 209 F CA -1.518 56.082 58.000 -0.666 0.000 1.130 209 F CB 0.811 39.180 39.000 -1.052 0.000 1.129 209 F HN -0.089 nan 8.300 nan 0.000 0.500 210 G N 2.516 111.252 108.800 -0.107 0.000 2.307 210 G HA2 0.295 4.253 3.960 -0.004 0.000 0.271 210 G HA3 0.295 4.253 3.960 -0.004 0.000 0.271 210 G C 0.096 174.964 174.900 -0.054 0.000 1.191 210 G CA -0.010 45.039 45.100 -0.085 0.000 1.024 210 G HN 0.919 nan 8.290 nan 0.000 0.441 211 V N 2.083 121.910 119.914 -0.146 0.000 3.539 211 V HA 0.340 4.458 4.120 -0.004 0.000 0.262 211 V C 1.178 177.225 176.094 -0.078 0.000 1.381 211 V CA 0.851 63.091 62.300 -0.100 0.000 1.060 211 V CB 0.563 32.268 31.823 -0.196 0.000 0.842 211 V HN 0.606 nan 8.190 nan 0.000 0.445 212 S N 0.420 116.065 115.700 -0.093 0.000 2.415 212 S HA 0.481 4.949 4.470 -0.004 0.000 0.313 212 S C 1.352 175.938 174.600 -0.024 0.000 1.067 212 S CA 0.190 58.357 58.200 -0.055 0.000 1.099 212 S CB 0.844 64.004 63.200 -0.068 0.000 0.991 212 S HN 0.603 nan 8.310 nan 0.000 0.491 213 G N 3.254 112.052 108.800 -0.003 0.000 2.480 213 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.216 213 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.216 213 G C 1.223 176.130 174.900 0.012 0.000 1.200 213 G CA 0.612 45.719 45.100 0.013 0.000 0.782 213 G HN 0.658 nan 8.290 nan 0.000 0.554 214 Q N 0.181 119.987 119.800 0.010 0.000 2.181 214 Q HA -0.066 4.272 4.340 -0.004 0.000 0.205 214 Q C 2.547 178.552 176.000 0.009 0.000 0.980 214 Q CA 1.290 57.100 55.803 0.012 0.000 0.862 214 Q CB -0.251 28.494 28.738 0.013 0.000 0.905 214 Q HN 0.583 nan 8.270 nan 0.000 0.429 215 L N -0.143 121.080 121.223 0.001 0.000 2.046 215 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 215 L C 2.145 179.013 176.870 -0.002 0.000 1.077 215 L CA 1.234 56.072 54.840 -0.004 0.000 0.747 215 L CB -0.280 41.766 42.059 -0.021 0.000 0.896 215 L HN 0.152 nan 8.230 nan 0.000 0.432 216 I N 0.182 120.751 120.570 -0.002 0.000 2.700 216 I HA -0.234 3.934 4.170 -0.004 0.000 0.261 216 I C 1.698 177.822 176.117 0.012 0.000 1.219 216 I CA 0.637 61.939 61.300 0.003 0.000 1.463 216 I CB -0.713 37.294 38.000 0.011 0.000 1.092 216 I HN 0.342 nan 8.210 nan 0.000 0.452 217 D N 0.989 121.398 120.400 0.015 0.000 2.078 217 D HA -0.132 4.506 4.640 -0.004 0.000 0.193 217 D C 2.368 178.678 176.300 0.018 0.000 0.990 217 D CA 1.518 55.529 54.000 0.018 0.000 0.827 217 D CB -0.176 40.635 40.800 0.018 0.000 0.975 217 D HN 0.153 nan 8.370 nan 0.000 0.451 218 S N -0.194 115.516 115.700 0.017 0.000 2.461 218 S HA -0.015 4.453 4.470 -0.004 0.000 0.228 218 S C 1.574 176.185 174.600 0.019 0.000 1.005 218 S CA 0.515 58.728 58.200 0.020 0.000 0.942 218 S CB 0.072 63.285 63.200 0.023 0.000 0.776 218 S HN 0.181 nan 8.310 nan 0.000 0.514 219 M N 1.137 120.744 119.600 0.011 0.000 2.561 219 M HA 0.358 4.836 4.480 -0.004 0.000 0.238 219 M C 0.903 177.207 176.300 0.007 0.000 1.131 219 M CA -0.707 54.597 55.300 0.007 0.000 1.046 219 M CB -1.680 30.917 32.600 -0.005 0.000 1.532 219 M HN 0.166 nan 8.290 nan 0.000 0.497 220 A N 1.267 124.094 122.820 0.011 0.000 2.280 220 A HA 0.450 4.768 4.320 -0.004 0.000 0.268 220 A C 0.493 178.086 177.584 0.014 0.000 1.111 220 A CA -0.373 51.671 52.037 0.011 0.000 0.814 220 A CB 0.081 19.090 19.000 0.014 0.000 1.093 220 A HN 0.634 nan 8.150 nan 0.000 0.498 221 N N -0.688 118.020 118.700 0.014 0.000 2.621 221 N HA -0.115 4.623 4.740 -0.004 0.000 0.269 221 N C -0.501 175.018 175.510 0.015 0.000 1.154 221 N CA 1.187 54.246 53.050 0.015 0.000 0.696 221 N CB -1.637 36.861 38.487 0.018 0.000 0.878 221 N HN 0.679 nan 8.380 nan 0.000 0.550 222 S N -1.427 114.280 115.700 0.012 0.000 2.790 222 S HA 0.796 5.264 4.470 -0.004 0.000 0.292 222 S C 0.173 174.779 174.600 0.010 0.000 1.197 222 S CA -0.430 57.776 58.200 0.011 0.000 0.851 222 S CB 0.664 63.870 63.200 0.011 0.000 1.217 222 S HN 0.479 nan 8.310 nan 0.000 0.526 223 F N 0.785 120.740 119.950 0.009 0.000 2.629 223 F HA 0.396 4.920 4.527 -0.004 0.000 0.377 223 F C 1.222 177.030 175.800 0.013 0.000 1.101 223 F CA -0.023 57.982 58.000 0.008 0.000 1.301 223 F CB -0.790 38.213 39.000 0.006 0.000 1.062 223 F HN 0.383 nan 8.300 nan 0.000 0.583 224 V N 2.308 122.229 119.914 0.011 0.000 2.735 224 V HA 0.556 4.674 4.120 -0.004 0.000 0.234 224 V C 1.636 177.735 176.094 0.009 0.000 1.121 224 V CA 1.195 63.504 62.300 0.015 0.000 1.160 224 V CB -0.253 31.578 31.823 0.013 0.000 0.908 224 V HN 2.490 nan 8.190 nan 0.000 0.495 225 G N 0.210 109.008 108.800 -0.005 0.000 2.660 225 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.215 225 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.215 225 G C 0.484 175.353 174.900 -0.051 0.000 1.345 225 G CA 0.368 45.455 45.100 -0.022 0.000 0.877 225 G HN 0.536 nan 8.290 nan 0.000 0.549 226 T N -0.491 114.007 114.554 -0.094 0.000 3.040 226 T HA 0.423 4.771 4.350 -0.004 0.000 0.266 226 T C 0.752 175.272 174.700 -0.300 0.000 1.005 226 T CA 0.898 62.907 62.100 -0.151 0.000 0.906 226 T CB -0.103 68.681 68.868 -0.139 0.000 1.082 226 T HN 0.621 nan 8.240 nan 0.000 0.531 227 R N 1.206 121.515 120.500 -0.318 0.000 2.476 227 R HA 0.647 4.984 4.340 -0.004 0.000 0.305 227 R C -0.934 175.218 176.300 -0.246 0.000 0.965 227 R CA -0.389 55.342 56.100 -0.616 0.000 0.867 227 R CB 1.989 31.895 30.300 -0.657 0.000 1.176 227 R HN 0.054 nan 8.270 nan 0.000 0.447 228 S N 1.199 116.799 115.700 -0.167 0.000 2.718 228 S HA 0.495 4.963 4.470 -0.004 0.000 0.300 228 S C -0.645 173.866 174.600 -0.147 0.000 1.117 228 S CA -0.348 57.851 58.200 -0.001 0.000 1.002 228 S CB 0.668 63.900 63.200 0.054 0.000 1.092 228 S HN 0.675 nan 8.310 nan 0.000 0.542 229 Y N -0.155 120.274 120.300 0.214 0.000 2.795 229 Y HA 0.350 4.898 4.550 -0.003 0.000 0.274 229 Y C 0.227 176.285 175.900 0.263 0.000 1.035 229 Y CA -0.547 57.698 58.100 0.243 0.000 1.252 229 Y CB 0.373 38.927 38.460 0.157 0.000 1.399 229 Y HN 0.367 nan 8.280 nan 0.000 0.579 230 M N 2.377 122.131 119.600 0.257 0.000 2.327 230 M HA 0.039 4.517 4.480 -0.004 0.000 0.353 230 M C 0.656 176.939 176.300 -0.030 0.000 1.539 230 M CA 0.546 55.904 55.300 0.097 0.000 1.039 230 M CB 0.065 32.675 32.600 0.016 0.000 1.967 230 M HN 0.322 nan 8.290 nan 0.000 0.459 231 S N 4.649 120.233 115.700 -0.193 0.000 2.562 231 S HA 0.162 4.630 4.470 -0.004 0.000 0.281 231 S C -1.845 172.358 174.600 -0.662 0.000 1.333 231 S CA -1.142 56.567 58.200 -0.819 0.000 1.052 231 S CB 0.256 63.174 63.200 -0.470 0.000 0.884 231 S HN 0.446 nan 8.310 nan 0.000 0.506 232 P HA -0.229 nan 4.420 nan 0.000 0.217 232 P C 1.686 178.776 177.300 -0.350 0.000 1.148 232 P CA 1.536 64.299 63.100 -0.562 0.000 0.834 232 P CB -0.022 31.287 31.700 -0.653 0.000 0.783 233 E N 0.307 120.302 120.200 -0.341 0.000 2.072 233 E HA -0.175 4.172 4.350 -0.004 0.000 0.191 233 E C 1.914 178.420 176.600 -0.156 0.000 0.985 233 E CA 1.066 57.334 56.400 -0.220 0.000 0.801 233 E CB -0.790 28.783 29.700 -0.212 0.000 0.750 233 E HN 0.253 nan 8.360 nan 0.000 0.452 234 R N 0.756 121.167 120.500 -0.147 0.000 2.070 234 R HA -0.010 4.327 4.340 -0.004 0.000 0.233 234 R C 2.828 179.085 176.300 -0.071 0.000 1.137 234 R CA 1.557 57.612 56.100 -0.075 0.000 0.945 234 R CB -0.663 29.589 30.300 -0.079 0.000 0.845 234 R HN 0.203 nan 8.270 nan 0.000 0.430 235 L N 1.068 122.230 121.223 -0.102 0.000 2.270 235 L HA -0.252 4.085 4.340 -0.004 0.000 0.217 235 L C 2.237 179.075 176.870 -0.053 0.000 1.107 235 L CA 1.470 56.266 54.840 -0.074 0.000 0.772 235 L CB -0.446 41.553 42.059 -0.099 0.000 0.902 235 L HN 0.350 nan 8.230 nan 0.000 0.439 236 Q N -1.316 118.443 119.800 -0.068 0.000 2.373 236 Q HA 0.134 4.472 4.340 -0.004 0.000 0.210 236 Q C 1.722 177.707 176.000 -0.025 0.000 0.913 236 Q CA 0.745 56.520 55.803 -0.047 0.000 0.911 236 Q CB 0.714 29.411 28.738 -0.069 0.000 1.040 236 Q HN 0.572 nan 8.270 nan 0.000 0.521 237 G N 1.192 109.979 108.800 -0.022 0.000 2.901 237 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.194 237 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.194 237 G C 0.509 175.419 174.900 0.017 0.000 1.020 237 G CA -0.086 45.019 45.100 0.009 0.000 0.787 237 G HN 0.339 nan 8.290 nan 0.000 0.477 238 T N 2.358 116.891 114.554 -0.035 0.000 2.933 238 T HA 0.311 4.659 4.350 -0.004 0.000 0.306 238 T C 0.998 175.641 174.700 -0.095 0.000 1.045 238 T CA 0.542 62.583 62.100 -0.099 0.000 1.143 238 T CB -0.170 68.565 68.868 -0.222 0.000 1.003 238 T HN 1.022 nan 8.240 nan 0.000 0.540 239 H N 3.061 122.143 119.070 0.021 0.000 3.115 239 H HA -0.028 4.526 4.556 -0.004 0.000 0.324 239 H C -0.191 175.150 175.328 0.022 0.000 1.007 239 H CA -0.348 55.698 56.048 -0.003 0.000 1.385 239 H CB -0.302 29.411 29.762 -0.082 0.000 1.351 239 H HN 0.853 nan 8.280 nan 0.000 0.592 240 Y N 1.750 122.066 120.300 0.027 0.000 2.600 240 Y HA 0.330 4.878 4.550 -0.004 0.000 0.351 240 Y C 0.399 176.331 175.900 0.054 0.000 1.042 240 Y CA -0.865 57.230 58.100 -0.008 0.000 1.333 240 Y CB -0.302 38.165 38.460 0.011 0.000 1.172 240 Y HN 0.687 nan 8.280 nan 0.000 0.517 241 S N 1.706 117.433 115.700 0.045 0.000 2.617 241 S HA -0.003 4.465 4.470 -0.004 0.000 0.255 241 S C 1.215 175.864 174.600 0.083 0.000 1.318 241 S CA -0.195 58.039 58.200 0.057 0.000 0.978 241 S CB 1.071 64.312 63.200 0.068 0.000 0.961 241 S HN 0.790 nan 8.310 nan 0.000 0.582 242 V N 1.243 121.196 119.914 0.065 0.000 3.026 242 V HA -0.142 3.976 4.120 -0.004 0.000 0.265 242 V C 2.309 178.450 176.094 0.079 0.000 1.121 242 V CA 1.889 64.236 62.300 0.078 0.000 1.142 242 V CB -1.168 30.685 31.823 0.050 0.000 0.730 242 V HN 0.843 nan 8.190 nan 0.000 0.503 243 Q N -0.828 119.012 119.800 0.067 0.000 2.297 243 Q HA -0.116 4.222 4.340 -0.004 0.000 0.204 243 Q C 2.386 178.446 176.000 0.099 0.000 0.962 243 Q CA 1.309 57.149 55.803 0.062 0.000 0.879 243 Q CB -0.153 28.607 28.738 0.037 0.000 0.947 243 Q HN 0.677 nan 8.270 nan 0.000 0.462 244 S N 1.457 117.227 115.700 0.116 0.000 2.356 244 S HA -0.169 4.299 4.470 -0.004 0.000 0.223 244 S C 1.290 176.006 174.600 0.193 0.000 1.032 244 S CA 1.550 59.839 58.200 0.148 0.000 1.005 244 S CB -0.110 63.205 63.200 0.191 0.000 0.867 244 S HN 0.316 nan 8.310 nan 0.000 0.449 245 D N 1.153 121.650 120.400 0.162 0.000 2.218 245 D HA -0.019 4.619 4.640 -0.004 0.000 0.204 245 D C 1.819 178.173 176.300 0.089 0.000 0.976 245 D CA 0.785 54.860 54.000 0.124 0.000 0.853 245 D CB -0.368 40.498 40.800 0.109 0.000 0.939 245 D HN 0.473 nan 8.370 nan 0.000 0.481 246 I N 0.321 120.946 120.570 0.091 0.000 2.202 246 I HA -0.205 3.963 4.170 -0.004 0.000 0.242 246 I C 2.505 178.652 176.117 0.050 0.000 1.091 246 I CA 0.749 62.072 61.300 0.038 0.000 1.368 246 I CB -0.179 37.832 38.000 0.018 0.000 1.058 246 I HN 0.188 nan 8.210 nan 0.000 0.410 247 W N 2.042 123.312 121.300 -0.050 0.000 2.335 247 W HA -0.254 4.404 4.660 -0.004 0.000 0.311 247 W C 2.485 178.993 176.519 -0.019 0.000 1.213 247 W CA 2.001 59.316 57.345 -0.050 0.000 1.274 247 W CB -0.530 28.911 29.460 -0.032 0.000 1.148 247 W HN 0.089 nan 8.180 nan 0.000 0.498 248 S N 1.376 117.200 115.700 0.206 0.000 2.365 248 S HA -0.344 4.124 4.470 -0.004 0.000 0.221 248 S C 1.952 176.527 174.600 -0.041 0.000 1.037 248 S CA 2.158 60.434 58.200 0.127 0.000 1.060 248 S CB -1.087 62.197 63.200 0.140 0.000 0.974 248 S HN 0.417 nan 8.310 nan 0.000 0.427 249 M N 1.282 120.850 119.600 -0.053 0.000 2.113 249 M HA -0.203 4.275 4.480 -0.004 0.000 0.255 249 M C 2.145 178.372 176.300 -0.121 0.000 1.073 249 M CA 2.202 57.459 55.300 -0.071 0.000 1.091 249 M CB -1.024 31.550 32.600 -0.042 0.000 1.309 249 M HN 0.443 nan 8.290 nan 0.000 0.407 250 G N 0.546 109.217 108.800 -0.215 0.000 2.491 250 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.218 250 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.218 250 G C 1.291 175.960 174.900 -0.385 0.000 1.180 250 G CA 1.174 46.076 45.100 -0.330 0.000 0.774 250 G HN 0.465 nan 8.290 nan 0.000 0.562 251 L N 1.151 122.065 121.223 -0.515 0.000 2.012 251 L HA -0.021 4.317 4.340 -0.004 0.000 0.210 251 L C 2.996 179.725 176.870 -0.234 0.000 1.073 251 L CA 2.404 56.942 54.840 -0.503 0.000 0.748 251 L CB -0.902 40.802 42.059 -0.590 0.000 0.891 251 L HN 0.205 nan 8.230 nan 0.000 0.431 252 S N -0.501 115.167 115.700 -0.052 0.000 2.359 252 S HA -0.194 4.273 4.470 -0.004 0.000 0.224 252 S C 1.966 176.558 174.600 -0.014 0.000 1.035 252 S CA 1.662 59.893 58.200 0.052 0.000 1.018 252 S CB -0.494 62.715 63.200 0.016 0.000 0.876 252 S HN 0.436 nan 8.310 nan 0.000 0.448 253 L N 1.091 122.288 121.223 -0.042 0.000 2.013 253 L HA -0.175 4.163 4.340 -0.004 0.000 0.212 253 L C 2.373 179.211 176.870 -0.052 0.000 1.073 253 L CA 1.143 55.984 54.840 0.002 0.000 0.753 253 L CB -0.828 41.253 42.059 0.036 0.000 0.890 253 L HN 0.201 nan 8.230 nan 0.000 0.432 254 V N -0.311 119.498 119.914 -0.175 0.000 2.252 254 V HA -0.365 3.753 4.120 -0.004 0.000 0.249 254 V C 2.457 178.463 176.094 -0.147 0.000 1.056 254 V CA 2.238 64.398 62.300 -0.233 0.000 1.022 254 V CB -0.639 30.996 31.823 -0.313 0.000 0.641 254 V HN 0.533 nan 8.190 nan 0.000 0.445 255 E N -0.433 119.691 120.200 -0.128 0.000 2.171 255 E HA -0.266 4.081 4.350 -0.004 0.000 0.197 255 E C 2.254 178.864 176.600 0.016 0.000 0.997 255 E CA 1.610 57.977 56.400 -0.054 0.000 0.810 255 E CB -0.053 29.640 29.700 -0.012 0.000 0.738 255 E HN 0.461 nan 8.360 nan 0.000 0.467 256 M N 0.121 119.737 119.600 0.027 0.000 2.086 256 M HA -0.122 4.356 4.480 -0.004 0.000 0.261 256 M C 2.419 178.770 176.300 0.086 0.000 1.067 256 M CA 1.553 56.893 55.300 0.066 0.000 1.116 256 M CB -1.182 31.463 32.600 0.076 0.000 1.348 256 M HN 0.194 nan 8.290 nan 0.000 0.407 257 A N 0.787 123.652 122.820 0.075 0.000 1.832 257 A HA -0.038 4.279 4.320 -0.004 0.000 0.214 257 A C 2.197 179.904 177.584 0.206 0.000 1.204 257 A CA 1.992 54.127 52.037 0.163 0.000 0.606 257 A CB -1.200 17.804 19.000 0.006 0.000 0.849 257 A HN 0.379 nan 8.150 nan 0.000 0.445 258 V N -2.420 117.562 119.914 0.114 0.000 3.078 258 V HA 0.274 4.392 4.120 -0.004 0.000 0.265 258 V C 1.646 177.801 176.094 0.102 0.000 1.122 258 V CA 1.160 63.537 62.300 0.128 0.000 1.141 258 V CB -1.565 30.289 31.823 0.052 0.000 0.735 258 V HN 1.715 nan 8.190 nan 0.000 0.498 259 G N 0.544 109.398 108.800 0.089 0.000 2.179 259 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.257 259 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.257 259 G C 0.221 175.163 174.900 0.071 0.000 1.010 259 G CA 0.722 45.871 45.100 0.083 0.000 0.736 259 G HN 1.049 nan 8.290 nan 0.000 0.513 260 R N -1.407 119.129 120.500 0.060 0.000 2.604 260 R HA 0.418 4.756 4.340 -0.004 0.000 0.270 260 R C -0.586 175.754 176.300 0.066 0.000 1.052 260 R CA -1.024 55.117 56.100 0.069 0.000 0.902 260 R CB 0.798 31.130 30.300 0.054 0.000 1.233 260 R HN 0.329 nan 8.270 nan 0.000 0.455 261 Y N 6.787 127.071 120.300 -0.027 0.000 2.828 261 Y HA 0.081 4.629 4.550 -0.004 0.000 0.359 261 Y C -1.763 174.085 175.900 -0.088 0.000 1.258 261 Y CA -0.940 57.122 58.100 -0.063 0.000 1.652 261 Y CB 0.760 39.173 38.460 -0.079 0.000 1.232 261 Y HN 0.606 nan 8.280 nan 0.000 0.513 262 P HA -0.275 nan 4.420 nan 0.000 0.219 262 P C -0.154 177.045 177.300 -0.168 0.000 1.158 262 P CA 1.779 64.726 63.100 -0.255 0.000 0.895 262 P CB 0.101 31.583 31.700 -0.364 0.000 0.792 263 I N -0.354 120.098 120.570 -0.196 0.000 2.365 263 I HA 0.212 4.380 4.170 -0.004 0.000 0.291 263 I C -2.205 173.928 176.117 0.026 0.000 1.004 263 I CA -2.697 58.549 61.300 -0.090 0.000 1.311 263 I CB 1.267 39.235 38.000 -0.052 0.000 1.401 263 I HN -0.213 nan 8.210 nan 0.000 0.491 264 P HA 0.258 nan 4.420 nan 0.000 0.278 264 P C -2.517 174.695 177.300 -0.147 0.000 1.238 264 P CA -1.469 61.433 63.100 -0.330 0.000 0.794 264 P CB -0.030 31.465 31.700 -0.342 0.000 0.955 265 P HA 0.080 nan 4.420 nan 0.000 0.265 265 P C -2.190 175.098 177.300 -0.019 0.000 1.187 265 P CA -0.500 62.581 63.100 -0.033 0.000 0.766 265 P CB -1.087 30.625 31.700 0.020 0.000 0.820 266 P HA -0.098 nan 4.420 nan 0.000 0.267 266 P C 0.398 177.707 177.300 0.014 0.000 1.195 266 P CA 0.392 63.497 63.100 0.008 0.000 0.773 266 P CB 0.428 32.143 31.700 0.024 0.000 0.837 267 D N 1.003 121.412 120.400 0.015 0.000 1.695 267 D HA 0.044 4.682 4.640 -0.004 0.000 0.313 267 D C 1.185 177.500 176.300 0.025 0.000 1.070 267 D CA 1.207 55.218 54.000 0.018 0.000 0.883 267 D CB -0.103 40.705 40.800 0.014 0.000 1.314 267 D HN 0.249 nan 8.370 nan 0.000 0.442 268 A N -1.319 121.517 122.820 0.026 0.000 2.009 268 A HA 0.204 4.522 4.320 -0.004 0.000 0.197 268 A C 1.872 179.479 177.584 0.038 0.000 1.471 268 A CA 0.065 52.121 52.037 0.031 0.000 0.973 268 A CB 0.200 19.216 19.000 0.026 0.000 1.020 268 A HN 0.298 nan 8.150 nan 0.000 0.476 269 K N 0.212 120.631 120.400 0.031 0.000 2.356 269 K HA 0.113 4.430 4.320 -0.004 0.000 0.195 269 K C 1.411 178.029 176.600 0.030 0.000 1.037 269 K CA 0.447 56.753 56.287 0.032 0.000 1.014 269 K CB 0.226 32.738 32.500 0.021 0.000 0.815 269 K HN 0.525 nan 8.250 nan 0.000 0.507 270 E N 1.435 121.652 120.200 0.028 0.000 2.001 270 E HA -0.194 4.154 4.350 -0.004 0.000 0.195 270 E C 2.087 178.712 176.600 0.042 0.000 1.002 270 E CA 1.438 57.853 56.400 0.025 0.000 0.819 270 E CB -0.227 29.486 29.700 0.021 0.000 0.769 270 E HN 0.256 nan 8.360 nan 0.000 0.454 271 L N 0.002 121.260 121.223 0.059 0.000 2.191 271 L HA -0.087 4.251 4.340 -0.004 0.000 0.212 271 L C 2.399 179.357 176.870 0.147 0.000 1.103 271 L CA 1.596 56.492 54.840 0.094 0.000 0.769 271 L CB -0.543 41.567 42.059 0.086 0.000 0.908 271 L HN 0.099 nan 8.230 nan 0.000 0.438 272 E N 1.364 121.639 120.200 0.126 0.000 2.130 272 E HA -0.188 4.160 4.350 -0.004 0.000 0.196 272 E C 1.056 177.757 176.600 0.169 0.000 0.998 272 E CA 1.337 57.845 56.400 0.180 0.000 0.806 272 E CB -0.093 29.674 29.700 0.111 0.000 0.738 272 E HN 0.717 nan 8.360 nan 0.000 0.459 273 L N 0.791 122.030 121.223 0.027 0.000 3.030 273 L HA 0.308 4.646 4.340 -0.004 0.000 0.252 273 L C 0.821 177.607 176.870 -0.141 0.000 1.316 273 L CA -0.286 54.477 54.840 -0.129 0.000 0.975 273 L CB 0.502 42.510 42.059 -0.086 0.000 1.357 273 L HN 0.128 nan 8.230 nan 0.000 0.534 274 M N -0.486 119.053 119.600 -0.102 0.000 2.279 274 M HA 0.198 4.676 4.480 -0.004 0.000 0.278 274 M C 0.265 176.552 176.300 -0.023 0.000 1.142 274 M CA -0.046 55.236 55.300 -0.030 0.000 1.119 274 M CB 0.779 33.420 32.600 0.069 0.000 1.741 274 M HN 0.254 nan 8.290 nan 0.000 0.601 275 F N 0.672 120.628 119.950 0.009 0.000 2.495 275 F HA 0.648 5.173 4.527 -0.004 0.000 0.365 275 F C 0.541 176.336 175.800 -0.009 0.000 1.090 275 F CA 0.125 58.120 58.000 -0.009 0.000 1.235 275 F CB 0.151 39.136 39.000 -0.026 0.000 1.119 275 F HN 0.049 nan 8.300 nan 0.000 0.562 276 G N 1.445 110.289 108.800 0.074 0.000 3.394 276 G HA2 0.403 4.361 3.960 -0.004 0.000 0.153 276 G HA3 0.403 4.361 3.960 -0.004 0.000 0.153 276 G C -1.141 173.790 174.900 0.052 0.000 1.355 276 G CA 0.302 45.411 45.100 0.016 0.000 1.281 276 G HN 1.000 nan 8.290 nan 0.000 0.738 308 M N 0.678 120.257 119.600 -0.035 0.000 2.719 308 M HA 0.842 5.320 4.480 -0.004 0.000 0.291 308 M C -0.488 175.808 176.300 -0.006 0.000 1.264 308 M CA -0.979 54.308 55.300 -0.022 0.000 0.811 308 M CB 2.321 34.896 32.600 -0.042 0.000 1.756 308 M HN 0.299 nan 8.290 nan 0.000 0.464 309 A N 0.679 123.513 122.820 0.023 0.000 2.309 309 A HA 0.523 4.840 4.320 -0.004 0.000 0.298 309 A C 0.839 178.458 177.584 0.058 0.000 1.165 309 A CA -0.562 51.504 52.037 0.049 0.000 0.821 309 A CB 0.124 19.176 19.000 0.087 0.000 1.102 309 A HN 0.925 nan 8.150 nan 0.000 0.500 310 I N 1.006 121.610 120.570 0.056 0.000 2.145 310 I HA -0.302 3.865 4.170 -0.004 0.000 0.244 310 I C 2.129 178.294 176.117 0.079 0.000 1.075 310 I CA 2.151 63.478 61.300 0.046 0.000 1.332 310 I CB -0.310 37.719 38.000 0.048 0.000 1.033 310 I HN 0.929 nan 8.210 nan 0.000 0.410 311 F N 1.781 121.732 119.950 0.001 0.000 2.171 311 F HA -0.197 4.328 4.527 -0.004 0.000 0.300 311 F C 2.408 178.223 175.800 0.024 0.000 1.090 311 F CA 1.624 59.630 58.000 0.010 0.000 1.293 311 F CB -0.233 38.771 39.000 0.007 0.000 1.013 311 F HN 0.042 nan 8.300 nan 0.000 0.486 312 E N 0.229 120.469 120.200 0.067 0.000 2.077 312 E HA -0.235 4.112 4.350 -0.004 0.000 0.193 312 E C 2.135 178.689 176.600 -0.078 0.000 0.989 312 E CA 1.357 57.745 56.400 -0.020 0.000 0.800 312 E CB -0.459 29.296 29.700 0.092 0.000 0.746 312 E HN 0.420 nan 8.360 nan 0.000 0.452 313 L N 1.266 122.458 121.223 -0.053 0.000 2.012 313 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 313 L C 2.097 178.952 176.870 -0.024 0.000 1.073 313 L CA 1.637 56.455 54.840 -0.037 0.000 0.748 313 L CB -0.452 41.576 42.059 -0.052 0.000 0.891 313 L HN 0.104 nan 8.230 nan 0.000 0.431 314 L N -0.699 120.457 121.223 -0.112 0.000 1.994 314 L HA -0.224 4.114 4.340 -0.004 0.000 0.208 314 L C 2.388 179.128 176.870 -0.217 0.000 1.071 314 L CA 1.711 56.467 54.840 -0.141 0.000 0.745 314 L CB -0.946 41.015 42.059 -0.164 0.000 0.892 314 L HN 0.330 nan 8.230 nan 0.000 0.431 315 D N -0.785 119.337 120.400 -0.462 0.000 2.182 315 D HA -0.276 4.362 4.640 -0.004 0.000 0.201 315 D C 2.033 178.234 176.300 -0.164 0.000 0.986 315 D CA 1.217 54.951 54.000 -0.442 0.000 0.847 315 D CB -0.051 40.327 40.800 -0.703 0.000 0.942 315 D HN 0.310 nan 8.370 nan 0.000 0.467 316 Y N 0.731 120.923 120.300 -0.180 0.000 2.133 316 Y HA -0.092 4.456 4.550 -0.004 0.000 0.287 316 Y C 2.133 177.998 175.900 -0.059 0.000 1.134 316 Y CA 1.524 59.572 58.100 -0.087 0.000 1.133 316 Y CB -0.301 38.129 38.460 -0.051 0.000 0.987 316 Y HN -0.001 nan 8.280 nan 0.000 0.502 317 I N -0.941 119.740 120.570 0.186 0.000 2.248 317 I HA -0.360 3.808 4.170 -0.004 0.000 0.248 317 I C 2.095 178.185 176.117 -0.046 0.000 1.107 317 I CA 1.450 62.828 61.300 0.129 0.000 1.373 317 I CB -0.567 37.495 38.000 0.104 0.000 1.055 317 I HN 0.144 nan 8.210 nan 0.000 0.418 318 V N 0.702 120.550 119.914 -0.111 0.000 2.346 318 V HA -0.180 3.938 4.120 -0.004 0.000 0.244 318 V C 1.800 177.804 176.094 -0.151 0.000 1.037 318 V CA 2.043 64.252 62.300 -0.151 0.000 1.029 318 V CB -0.630 31.107 31.823 -0.143 0.000 0.663 318 V HN 0.401 nan 8.190 nan 0.000 0.454 319 N N -1.261 117.336 118.700 -0.172 0.000 2.439 319 N HA 0.033 4.771 4.740 -0.004 0.000 0.176 319 N C 0.680 176.050 175.510 -0.234 0.000 1.029 319 N CA 0.277 53.223 53.050 -0.172 0.000 0.886 319 N CB 0.100 38.503 38.487 -0.140 0.000 1.057 319 N HN 0.349 nan 8.380 nan 0.000 0.437 320 E N 1.187 121.140 120.200 -0.411 0.000 2.373 320 E HA 0.255 4.603 4.350 -0.004 0.000 0.263 320 E C -2.274 174.126 176.600 -0.334 0.000 1.073 320 E CA -2.065 54.008 56.400 -0.544 0.000 0.894 320 E CB -0.230 28.668 29.700 -1.337 0.000 1.008 320 E HN 0.061 nan 8.360 nan 0.000 0.420 321 P HA 0.080 nan 4.420 nan 0.000 0.266 321 P C -2.263 175.038 177.300 0.001 0.000 1.195 321 P CA -0.630 62.426 63.100 -0.073 0.000 0.768 321 P CB -0.263 31.406 31.700 -0.051 0.000 0.838 322 P HA 0.173 nan 4.420 nan 0.000 0.272 322 P C -2.325 174.974 177.300 -0.001 0.000 1.254 322 P CA -0.904 62.243 63.100 0.079 0.000 0.795 322 P CB -1.103 30.637 31.700 0.067 0.000 1.022 323 P HA 0.186 nan 4.420 nan 0.000 0.271 323 P C -0.806 176.396 177.300 -0.164 0.000 1.218 323 P CA -0.056 62.969 63.100 -0.126 0.000 0.780 323 P CB 0.329 31.898 31.700 -0.220 0.000 0.901 324 K N 1.793 122.108 120.400 -0.141 0.000 2.378 324 K HA 0.490 4.808 4.320 -0.004 0.000 0.252 324 K C -0.935 175.556 176.600 -0.181 0.000 0.931 324 K CA -0.883 55.308 56.287 -0.161 0.000 0.794 324 K CB 1.231 33.672 32.500 -0.099 0.000 1.181 324 K HN 0.210 nan 8.250 nan 0.000 0.425 325 L N 3.341 124.402 121.223 -0.269 0.000 2.462 325 L HA 0.186 4.524 4.340 -0.004 0.000 0.272 325 L C -1.992 174.833 176.870 -0.075 0.000 1.166 325 L CA -1.940 52.714 54.840 -0.311 0.000 0.880 325 L CB 0.237 41.931 42.059 -0.609 0.000 1.142 325 L HN 0.479 nan 8.230 nan 0.000 0.473 326 P HA -0.030 nan 4.420 nan 0.000 0.258 326 P C -0.046 177.378 177.300 0.206 0.000 1.187 326 P CA 0.249 63.441 63.100 0.155 0.000 0.767 326 P CB 0.677 32.512 31.700 0.225 0.000 0.770 327 S N 3.473 119.231 115.700 0.095 0.000 2.580 327 S HA 0.319 4.786 4.470 -0.004 0.000 0.261 327 S C 1.438 176.070 174.600 0.054 0.000 1.366 327 S CA 0.638 58.885 58.200 0.079 0.000 0.996 327 S CB -0.282 62.936 63.200 0.031 0.000 0.902 327 S HN 0.648 nan 8.310 nan 0.000 0.566 328 A N 1.142 123.980 122.820 0.031 0.000 1.699 328 A HA -0.201 4.116 4.320 -0.004 0.000 0.227 328 A C 1.623 179.166 177.584 -0.068 0.000 0.493 328 A CA 1.636 53.657 52.037 -0.026 0.000 1.113 328 A CB -2.460 16.500 19.000 -0.067 0.000 1.450 328 A HN 1.272 nan 8.150 nan 0.000 0.714 329 V N -0.916 118.931 119.914 -0.112 0.000 2.809 329 V HA 0.153 4.271 4.120 -0.004 0.000 0.256 329 V C 1.018 176.775 176.094 -0.562 0.000 1.080 329 V CA 1.928 64.016 62.300 -0.354 0.000 1.102 329 V CB -0.768 30.779 31.823 -0.459 0.000 0.705 329 V HN 0.520 nan 8.190 nan 0.000 0.475 330 F N -0.433 119.547 119.950 0.050 0.000 2.577 330 F HA 0.542 5.066 4.527 -0.004 0.000 0.318 330 F C 0.705 176.569 175.800 0.106 0.000 1.065 330 F CA -0.956 57.114 58.000 0.118 0.000 0.929 330 F CB 1.377 40.502 39.000 0.208 0.000 1.237 330 F HN -0.148 nan 8.300 nan 0.000 0.468 331 S N 1.744 117.643 115.700 0.332 0.000 2.568 331 S HA 0.149 4.617 4.470 -0.004 0.000 0.282 331 S C 0.921 175.655 174.600 0.224 0.000 1.338 331 S CA -0.608 57.731 58.200 0.232 0.000 1.045 331 S CB 0.442 63.783 63.200 0.236 0.000 0.873 331 S HN 0.695 nan 8.310 nan 0.000 0.516 332 L N 1.269 122.582 121.223 0.150 0.000 2.201 332 L HA -0.110 4.228 4.340 -0.004 0.000 0.212 332 L C 2.618 179.576 176.870 0.147 0.000 1.105 332 L CA 1.346 56.254 54.840 0.113 0.000 0.775 332 L CB -0.887 41.218 42.059 0.078 0.000 0.913 332 L HN 0.779 nan 8.230 nan 0.000 0.440 333 E N 0.246 120.568 120.200 0.205 0.000 2.038 333 E HA -0.267 4.081 4.350 -0.004 0.000 0.195 333 E C 2.039 178.874 176.600 0.392 0.000 1.000 333 E CA 1.489 58.068 56.400 0.298 0.000 0.803 333 E CB -0.370 29.513 29.700 0.305 0.000 0.750 333 E HN 0.320 nan 8.360 nan 0.000 0.448 334 F N 2.257 122.270 119.950 0.104 0.000 2.102 334 F HA -0.174 4.351 4.527 -0.003 0.000 0.298 334 F C 2.112 177.772 175.800 -0.233 0.000 1.105 334 F CA 1.649 59.464 58.000 -0.308 0.000 1.239 334 F CB -0.456 38.364 39.000 -0.300 0.000 0.991 334 F HN -0.062 nan 8.300 nan 0.000 0.474 335 Q N -0.230 119.411 119.800 -0.265 0.000 2.045 335 Q HA -0.305 4.033 4.340 -0.004 0.000 0.206 335 Q C 2.005 177.847 176.000 -0.263 0.000 0.991 335 Q CA 2.128 57.710 55.803 -0.368 0.000 0.851 335 Q CB -0.684 27.966 28.738 -0.147 0.000 0.911 335 Q HN 0.426 nan 8.270 nan 0.000 0.418 336 D N -0.096 120.272 120.400 -0.052 0.000 2.158 336 D HA -0.198 4.439 4.640 -0.004 0.000 0.197 336 D C 1.430 177.678 176.300 -0.087 0.000 0.995 336 D CA 0.910 54.933 54.000 0.038 0.000 0.846 336 D CB -0.154 40.806 40.800 0.267 0.000 0.941 336 D HN 0.151 nan 8.370 nan 0.000 0.456 337 F N 0.963 120.681 119.950 -0.386 0.000 1.997 337 F HA -0.234 4.291 4.527 -0.004 0.000 0.296 337 F C 2.513 178.029 175.800 -0.474 0.000 1.160 337 F CA 2.449 60.064 58.000 -0.642 0.000 1.176 337 F CB -1.058 37.585 39.000 -0.595 0.000 0.964 337 F HN 0.004 nan 8.300 nan 0.000 0.484 338 V N -0.124 119.498 119.914 -0.486 0.000 2.380 338 V HA -0.346 3.772 4.120 -0.004 0.000 0.251 338 V C 2.129 177.959 176.094 -0.439 0.000 1.063 338 V CA 2.350 64.339 62.300 -0.518 0.000 1.055 338 V CB -1.317 30.153 31.823 -0.589 0.000 0.657 338 V HN 0.433 nan 8.190 nan 0.000 0.455 339 N N 0.888 119.373 118.700 -0.359 0.000 2.149 339 N HA -0.131 4.607 4.740 -0.004 0.000 0.188 339 N C 1.714 177.097 175.510 -0.211 0.000 1.019 339 N CA 1.734 54.638 53.050 -0.244 0.000 0.857 339 N CB -0.475 37.911 38.487 -0.168 0.000 0.997 339 N HN 0.511 nan 8.380 nan 0.000 0.426 340 K N 0.230 120.472 120.400 -0.262 0.000 2.365 340 K HA 0.077 4.394 4.320 -0.004 0.000 0.199 340 K C 1.813 178.270 176.600 -0.238 0.000 1.045 340 K CA 0.278 56.433 56.287 -0.219 0.000 0.962 340 K CB -0.265 32.092 32.500 -0.239 0.000 0.759 340 K HN 0.307 nan 8.250 nan 0.000 0.469 341 C N -0.020 119.084 119.300 -0.326 0.000 2.527 341 C HA 0.179 4.637 4.460 -0.004 0.000 0.280 341 C C 2.015 176.937 174.990 -0.114 0.000 1.353 341 C CA -0.214 58.649 59.018 -0.259 0.000 1.749 341 C CB -0.428 27.085 27.740 -0.379 0.000 2.088 341 C HN 0.264 nan 8.230 nan 0.000 0.508 342 L N 1.394 122.509 121.223 -0.180 0.000 2.688 342 L HA 0.273 4.611 4.340 -0.004 0.000 0.234 342 L C -0.080 176.914 176.870 0.206 0.000 1.192 342 L CA 0.180 54.953 54.840 -0.111 0.000 0.984 342 L CB -0.530 41.288 42.059 -0.402 0.000 1.232 342 L HN 0.337 nan 8.230 nan 0.000 0.465 343 I N 0.476 121.124 120.570 0.131 0.000 2.494 343 I HA -0.044 4.124 4.170 -0.004 0.000 0.289 343 I C 1.370 177.567 176.117 0.133 0.000 1.106 343 I CA 0.141 61.500 61.300 0.097 0.000 1.369 343 I CB 0.510 38.527 38.000 0.027 0.000 1.410 343 I HN 0.214 nan 8.210 nan 0.000 0.523 344 K N 3.289 123.743 120.400 0.090 0.000 2.280 344 K HA -0.123 4.195 4.320 -0.004 0.000 0.202 344 K C 0.814 177.347 176.600 -0.112 0.000 1.047 344 K CA 0.740 56.996 56.287 -0.052 0.000 0.942 344 K CB -0.148 32.306 32.500 -0.077 0.000 0.739 344 K HN 0.525 nan 8.250 nan 0.000 0.457 345 N N 0.920 119.586 118.700 -0.057 0.000 2.419 345 N HA 0.062 4.800 4.740 -0.004 0.000 0.264 345 N C -2.198 173.280 175.510 -0.053 0.000 1.031 345 N CA -2.133 50.878 53.050 -0.066 0.000 0.951 345 N CB 1.576 40.035 38.487 -0.045 0.000 1.101 345 N HN -0.235 nan 8.380 nan 0.000 0.488 346 P HA -0.174 nan 4.420 nan 0.000 0.213 346 P C 0.821 178.104 177.300 -0.029 0.000 1.176 346 P CA 2.106 65.170 63.100 -0.061 0.000 0.919 346 P CB 0.091 31.728 31.700 -0.104 0.000 0.791 347 A N -0.123 122.682 122.820 -0.026 0.000 1.892 347 A HA -0.276 4.042 4.320 -0.004 0.000 0.218 347 A C 2.064 179.644 177.584 -0.005 0.000 1.188 347 A CA 2.108 54.141 52.037 -0.008 0.000 0.631 347 A CB -1.475 17.522 19.000 -0.004 0.000 0.822 347 A HN 0.268 nan 8.150 nan 0.000 0.447 348 E N -0.712 119.482 120.200 -0.010 0.000 2.347 348 E HA -0.067 4.281 4.350 -0.004 0.000 0.196 348 E C 1.251 177.848 176.600 -0.004 0.000 1.008 348 E CA -0.033 56.363 56.400 -0.007 0.000 0.852 348 E CB -0.064 29.630 29.700 -0.010 0.000 0.783 348 E HN 0.519 nan 8.360 nan 0.000 0.505 349 R N 1.073 121.571 120.500 -0.003 0.000 2.679 349 R HA 0.294 4.631 4.340 -0.004 0.000 0.269 349 R C -0.408 175.887 176.300 -0.008 0.000 1.076 349 R CA -0.148 55.952 56.100 -0.001 0.000 1.160 349 R CB 0.570 30.881 30.300 0.018 0.000 1.054 349 R HN -0.021 nan 8.270 nan 0.000 0.507 350 A N 2.794 125.597 122.820 -0.028 0.000 2.462 350 A HA 0.095 4.413 4.320 -0.004 0.000 0.243 350 A C -0.587 176.986 177.584 -0.018 0.000 1.076 350 A CA -0.366 51.653 52.037 -0.029 0.000 0.773 350 A CB 0.127 19.084 19.000 -0.071 0.000 1.010 350 A HN 0.825 nan 8.150 nan 0.000 0.493 351 D N 0.978 121.378 120.400 0.001 0.000 2.432 351 D HA 0.285 4.922 4.640 -0.004 0.000 0.258 351 D C 0.773 177.081 176.300 0.013 0.000 1.146 351 D CA -0.757 53.248 54.000 0.009 0.000 1.015 351 D CB 0.306 41.115 40.800 0.015 0.000 1.107 351 D HN 0.274 nan 8.370 nan 0.000 0.529 352 L N -0.698 120.535 121.223 0.017 0.000 2.549 352 L HA -0.107 4.230 4.340 -0.004 0.000 0.230 352 L C 2.189 179.082 176.870 0.038 0.000 1.162 352 L CA 0.890 55.745 54.840 0.025 0.000 0.834 352 L CB -0.418 41.652 42.059 0.019 0.000 0.947 352 L HN 0.540 nan 8.230 nan 0.000 0.452 353 K N 0.294 120.715 120.400 0.036 0.000 2.017 353 K HA -0.121 4.197 4.320 -0.004 0.000 0.207 353 K C 1.962 178.604 176.600 0.069 0.000 1.035 353 K CA 0.699 57.013 56.287 0.044 0.000 0.947 353 K CB -0.042 32.478 32.500 0.032 0.000 0.749 353 K HN 0.200 nan 8.250 nan 0.000 0.443 354 Q N 0.817 120.658 119.800 0.067 0.000 2.156 354 Q HA -0.232 4.106 4.340 -0.004 0.000 0.211 354 Q C 2.224 178.326 176.000 0.171 0.000 0.995 354 Q CA 2.137 57.999 55.803 0.099 0.000 0.877 354 Q CB -0.357 28.427 28.738 0.076 0.000 0.920 354 Q HN 0.373 nan 8.270 nan 0.000 0.416 355 L N -0.618 120.694 121.223 0.148 0.000 2.056 355 L HA -0.148 4.190 4.340 -0.004 0.000 0.207 355 L C 2.471 179.540 176.870 0.331 0.000 1.078 355 L CA 0.745 55.742 54.840 0.261 0.000 0.749 355 L CB -0.317 41.816 42.059 0.124 0.000 0.901 355 L HN 0.296 nan 8.230 nan 0.000 0.433 356 M N 0.137 119.848 119.600 0.185 0.000 2.346 356 M HA -0.112 4.366 4.480 -0.004 0.000 0.263 356 M C 1.421 177.788 176.300 0.112 0.000 1.064 356 M CA 1.409 56.783 55.300 0.122 0.000 1.083 356 M CB -0.052 32.585 32.600 0.062 0.000 1.399 356 M HN 0.189 nan 8.290 nan 0.000 0.435 357 V N -2.887 117.111 119.914 0.140 0.000 3.159 357 V HA 0.259 4.376 4.120 -0.004 0.000 0.333 357 V C 0.441 176.621 176.094 0.144 0.000 1.424 357 V CA -0.708 61.654 62.300 0.104 0.000 1.125 357 V CB -1.144 30.719 31.823 0.066 0.000 1.075 357 V HN 0.321 nan 8.190 nan 0.000 0.482 358 H N 1.043 120.203 119.070 0.150 0.000 2.707 358 H HA 0.498 5.051 4.556 -0.004 0.000 0.359 358 H C 1.502 176.923 175.328 0.155 0.000 1.113 358 H CA 0.652 56.821 56.048 0.202 0.000 1.422 358 H CB 2.240 32.242 29.762 0.401 0.000 1.443 358 H HN 0.316 nan 8.280 nan 0.000 0.591 359 A N 5.407 128.012 122.820 -0.358 0.000 1.940 359 A HA -0.300 4.018 4.320 -0.004 0.000 0.221 359 A C 2.183 179.835 177.584 0.114 0.000 1.190 359 A CA 1.985 53.941 52.037 -0.135 0.000 0.647 359 A CB -1.061 17.815 19.000 -0.208 0.000 0.821 359 A HN 0.790 nan 8.150 nan 0.000 0.457 360 F N 0.451 120.583 119.950 0.304 0.000 2.075 360 F HA -0.150 4.374 4.527 -0.004 0.000 0.297 360 F C 1.999 177.771 175.800 -0.047 0.000 1.113 360 F CA 1.582 59.680 58.000 0.164 0.000 1.218 360 F CB -0.246 38.855 39.000 0.167 0.000 0.984 360 F HN 0.154 nan 8.300 nan 0.000 0.472 361 I N 1.180 121.618 120.570 -0.219 0.000 2.208 361 I HA -0.305 3.862 4.170 -0.004 0.000 0.245 361 I C 2.249 178.206 176.117 -0.267 0.000 1.097 361 I CA 1.593 62.666 61.300 -0.377 0.000 1.363 361 I CB -1.241 36.722 38.000 -0.062 0.000 1.051 361 I HN 0.281 nan 8.210 nan 0.000 0.413 362 K N -0.121 120.208 120.400 -0.118 0.000 2.063 362 K HA -0.224 4.094 4.320 -0.004 0.000 0.208 362 K C 2.221 178.738 176.600 -0.139 0.000 1.048 362 K CA 1.291 57.520 56.287 -0.096 0.000 0.928 362 K CB -0.244 32.229 32.500 -0.046 0.000 0.713 362 K HN 0.280 nan 8.250 nan 0.000 0.442 363 R N 1.061 121.456 120.500 -0.175 0.000 2.075 363 R HA -0.096 4.242 4.340 -0.004 0.000 0.230 363 R C 2.267 178.429 176.300 -0.230 0.000 1.140 363 R CA 1.976 57.975 56.100 -0.169 0.000 0.928 363 R CB -0.258 29.961 30.300 -0.135 0.000 0.834 363 R HN 0.031 nan 8.270 nan 0.000 0.429 364 S N 0.856 116.313 115.700 -0.404 0.000 2.440 364 S HA -0.163 4.305 4.470 -0.004 0.000 0.238 364 S C 1.269 175.721 174.600 -0.245 0.000 1.010 364 S CA 1.534 59.503 58.200 -0.384 0.000 0.972 364 S CB -0.359 62.453 63.200 -0.647 0.000 0.774 364 S HN 0.439 nan 8.310 nan 0.000 0.501 365 D N 1.172 121.440 120.400 -0.221 0.000 2.219 365 D HA 0.047 4.685 4.640 -0.004 0.000 0.205 365 D C 1.599 177.842 176.300 -0.095 0.000 0.970 365 D CA 0.997 54.914 54.000 -0.138 0.000 0.851 365 D CB -0.118 40.612 40.800 -0.115 0.000 0.943 365 D HN 0.385 nan 8.370 nan 0.000 0.488 366 A N -0.415 122.346 122.820 -0.097 0.000 2.303 366 A HA 0.144 4.462 4.320 -0.004 0.000 0.217 366 A C 0.896 178.442 177.584 -0.064 0.000 1.205 366 A CA -0.255 51.742 52.037 -0.067 0.000 0.875 366 A CB -0.112 18.853 19.000 -0.058 0.000 0.910 366 A HN 0.154 nan 8.150 nan 0.000 0.501 367 E N 1.794 121.943 120.200 -0.085 0.000 2.159 367 E HA 0.078 4.426 4.350 -0.004 0.000 0.272 367 E C -0.703 175.866 176.600 -0.051 0.000 1.138 367 E CA -0.134 56.221 56.400 -0.075 0.000 0.915 367 E CB 0.104 29.741 29.700 -0.105 0.000 1.028 367 E HN 0.443 nan 8.360 nan 0.000 0.423 368 E N 2.924 123.103 120.200 -0.034 0.000 2.341 368 E HA 0.036 4.384 4.350 -0.004 0.000 0.256 368 E C -0.919 175.676 176.600 -0.009 0.000 1.125 368 E CA 0.044 56.434 56.400 -0.016 0.000 0.939 368 E CB 0.791 30.484 29.700 -0.011 0.000 0.991 368 E HN 0.181 nan 8.360 nan 0.000 0.458 369 V N 4.019 123.941 119.914 0.013 0.000 2.483 369 V HA 0.047 4.165 4.120 -0.004 0.000 0.297 369 V C -0.357 175.789 176.094 0.086 0.000 1.027 369 V CA -0.931 61.387 62.300 0.031 0.000 0.855 369 V CB 1.877 33.720 31.823 0.034 0.000 0.995 369 V HN 0.554 nan 8.190 nan 0.000 0.424 370 D N 4.136 124.583 120.400 0.079 0.000 2.671 370 D HA 0.069 4.706 4.640 -0.004 0.000 0.228 370 D C 0.846 177.255 176.300 0.182 0.000 1.102 370 D CA 0.122 54.193 54.000 0.118 0.000 1.044 370 D CB -0.063 40.795 40.800 0.096 0.000 1.113 370 D HN 0.487 nan 8.370 nan 0.000 0.480 371 F N 2.468 122.457 119.950 0.066 0.000 2.005 371 F HA -0.352 4.172 4.527 -0.004 0.000 0.297 371 F C 2.293 178.180 175.800 0.145 0.000 1.175 371 F CA 2.211 60.271 58.000 0.100 0.000 1.192 371 F CB -0.323 38.712 39.000 0.058 0.000 0.953 371 F HN 0.258 nan 8.300 nan 0.000 0.504 372 A N 0.188 123.326 122.820 0.530 0.000 1.997 372 A HA -0.137 4.180 4.320 -0.004 0.000 0.221 372 A C 2.390 180.069 177.584 0.159 0.000 1.172 372 A CA 1.917 54.151 52.037 0.328 0.000 0.645 372 A CB -1.920 17.223 19.000 0.238 0.000 0.813 372 A HN 0.663 nan 8.150 nan 0.000 0.454 373 G N -1.394 107.499 108.800 0.154 0.000 2.604 373 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.216 373 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.216 373 G C 1.355 176.317 174.900 0.102 0.000 1.265 373 G CA 1.038 46.205 45.100 0.112 0.000 0.804 373 G HN 0.750 nan 8.290 nan 0.000 0.579 374 W N 1.157 122.423 121.300 -0.056 0.000 2.364 374 W HA -0.032 4.626 4.660 -0.003 0.000 0.281 374 W C 2.201 178.651 176.519 -0.116 0.000 1.219 374 W CA 1.218 58.513 57.345 -0.084 0.000 1.220 374 W CB -0.216 29.180 29.460 -0.105 0.000 1.127 374 W HN 0.192 nan 8.180 nan 0.000 0.556 375 L N 1.447 122.680 121.223 0.016 0.000 1.963 375 L HA -0.285 4.053 4.340 -0.004 0.000 0.220 375 L C 1.970 178.668 176.870 -0.287 0.000 1.076 375 L CA 2.545 57.282 54.840 -0.172 0.000 0.772 375 L CB -1.454 40.581 42.059 -0.039 0.000 0.892 375 L HN 0.089 nan 8.230 nan 0.000 0.435 376 C N 0.010 119.219 119.300 -0.151 0.000 2.546 376 C HA 0.135 4.593 4.460 -0.004 0.000 0.275 376 C C 2.103 176.972 174.990 -0.201 0.000 1.393 376 C CA 0.654 59.590 59.018 -0.137 0.000 1.703 376 C CB -2.106 25.604 27.740 -0.050 0.000 1.710 376 C HN 0.595 nan 8.230 nan 0.000 0.581 377 S N -0.439 115.054 115.700 -0.345 0.000 2.568 377 S HA 0.055 4.523 4.470 -0.004 0.000 0.232 377 S C 1.404 175.671 174.600 -0.556 0.000 0.975 377 S CA 0.234 58.211 58.200 -0.373 0.000 0.949 377 S CB 0.202 63.215 63.200 -0.311 0.000 0.829 377 S HN 0.700 nan 8.310 nan 0.000 0.479 378 T N 1.345 115.518 114.554 -0.636 0.000 3.177 378 T HA 0.262 4.610 4.350 -0.004 0.000 0.262 378 T C 1.401 175.908 174.700 -0.322 0.000 0.959 378 T CA -0.054 61.695 62.100 -0.585 0.000 0.996 378 T CB 0.101 68.384 68.868 -0.975 0.000 1.185 378 T HN 0.487 nan 8.240 nan 0.000 0.486 379 I N -0.653 119.749 120.570 -0.281 0.000 4.018 379 I HA 0.588 4.756 4.170 -0.004 0.000 0.337 379 I C 1.245 177.293 176.117 -0.114 0.000 1.327 379 I CA -0.038 61.170 61.300 -0.153 0.000 1.100 379 I CB -0.367 37.567 38.000 -0.111 0.000 1.025 379 I HN 0.330 nan 8.210 nan 0.000 0.396 380 G N 2.141 110.857 108.800 -0.140 0.000 2.539 380 G HA2 0.020 3.978 3.960 -0.004 0.000 0.256 380 G HA3 0.020 3.978 3.960 -0.004 0.000 0.256 380 G C 0.336 175.201 174.900 -0.057 0.000 1.233 380 G CA 0.920 45.965 45.100 -0.093 0.000 0.936 380 G HN 1.750 nan 8.290 nan 0.000 0.571 381 L N 0.000 121.205 121.223 -0.030 0.000 2.949 381 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 381 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 381 L CB 0.000 42.065 42.059 0.010 0.000 0.961 381 L HN 0.000 nan 8.230 nan 0.000 0.502