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 2fll_1_A DATA FIRST_RESID 25 DATA SEQUENCE ASSRVIVHVD LDCFYAQVEM ISNPELKDKP LGVQQKYLVV TCNYEARKLG DATA SEQUENCE VKKLMNVRDA KEKCPQLVLV NGEDLTRYRE MSYKVTELLE EFSPVVERLG DATA SEQUENCE FDENFVDLTE MVEKRLQQLQ SDELSAVTVS GHVYNNQSIN LLDVLHIRLL DATA SEQUENCE VGSQIAAEMR EAMYNQLGLT GCAGVASNKL LAKLVSGVFK PNQQTVLLPE DATA SEQUENCE SCQHLIHSLN HIKEIPGIGY KTAKCLEALG INSVRDLQTF SPKILEKELG DATA SEQUENCE ISVAQRIQKL SFGEDNSPVI LSGPPQSFSE EDSFKKCSSE VEAKNKIEEL DATA SEQUENCE LASLLNRVCQ DGRKPHTVRL IIRRYSSEKH YGRESRQCPI PSHVIQXXXX DATA SEQUENCE XXXXVMTPMV DILMKLFRNM XXXXXXXXXT LLSVCFCNLK 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.587 177.584 0.005 0.000 1.274 25 A CA 0.000 52.041 52.037 0.006 0.000 0.836 25 A CB 0.000 19.003 19.000 0.005 0.000 0.831 26 S N -0.770 114.934 115.700 0.006 0.000 3.049 26 S HA 0.411 4.891 4.470 0.016 0.000 0.182 26 S C 1.001 175.605 174.600 0.008 0.000 0.725 26 S CA 0.809 59.012 58.200 0.005 0.000 0.811 26 S CB 0.194 63.396 63.200 0.004 0.000 0.801 26 S HN 0.666 nan 8.310 nan 0.000 0.627 27 S N 1.577 117.285 115.700 0.013 0.000 2.548 27 S HA 0.470 4.950 4.470 0.016 0.000 0.277 27 S C -0.450 174.162 174.600 0.020 0.000 1.315 27 S CA -0.263 57.947 58.200 0.017 0.000 1.050 27 S CB 0.111 63.326 63.200 0.024 0.000 0.918 27 S HN 0.327 nan 8.310 nan 0.000 0.497 28 R N 2.039 122.551 120.500 0.020 0.000 2.832 28 R HA 0.652 5.002 4.340 0.016 0.000 0.271 28 R C -1.424 174.894 176.300 0.030 0.000 0.996 28 R CA -0.887 55.227 56.100 0.023 0.000 0.977 28 R CB 1.723 32.033 30.300 0.016 0.000 1.168 28 R HN 0.375 nan 8.270 nan 0.000 0.482 29 V N 4.258 124.193 119.914 0.034 0.000 2.349 29 V HA 0.369 4.498 4.120 0.016 0.000 0.284 29 V C -0.429 175.694 176.094 0.048 0.000 1.014 29 V CA -0.602 61.722 62.300 0.040 0.000 0.826 29 V CB 1.280 33.126 31.823 0.039 0.000 1.009 29 V HN 0.529 nan 8.190 nan 0.000 0.431 30 I N 4.886 125.492 120.570 0.059 0.000 2.530 30 I HA 0.546 4.726 4.170 0.016 0.000 0.297 30 I C -0.223 175.957 176.117 0.105 0.000 1.011 30 I CA -0.771 60.583 61.300 0.090 0.000 1.107 30 I CB 2.035 40.096 38.000 0.103 0.000 1.285 30 I HN 0.322 nan 8.210 nan 0.000 0.436 31 V N 5.951 125.934 119.914 0.116 0.000 2.555 31 V HA 0.434 4.564 4.120 0.016 0.000 0.302 31 V C -0.808 175.354 176.094 0.113 0.000 1.038 31 V CA -0.409 61.941 62.300 0.083 0.000 0.887 31 V CB 1.970 33.796 31.823 0.004 0.000 0.991 31 V HN 0.799 nan 8.190 nan 0.000 0.434 32 H N 5.730 124.763 119.070 -0.061 0.000 2.539 32 H HA 0.617 5.182 4.556 0.015 0.000 0.332 32 H C -1.606 173.576 175.328 -0.243 0.000 1.031 32 H CA -0.557 55.331 56.048 -0.266 0.000 1.206 32 H CB 1.880 31.472 29.762 -0.283 0.000 1.446 32 H HN 0.506 nan 8.280 nan 0.000 0.496 33 V N 5.585 125.089 119.914 -0.683 0.000 2.398 33 V HA 0.158 4.288 4.120 0.016 0.000 0.286 33 V C -0.109 175.577 176.094 -0.681 0.000 1.026 33 V CA -0.575 61.409 62.300 -0.525 0.000 0.868 33 V CB 1.545 33.168 31.823 -0.333 0.000 0.982 33 V HN 0.751 nan 8.190 nan 0.000 0.443 34 D N 4.215 124.330 120.400 -0.475 0.000 2.686 34 D HA 0.401 5.051 4.640 0.016 0.000 0.249 34 D C -0.860 175.324 176.300 -0.193 0.000 1.260 34 D CA -0.465 53.319 54.000 -0.360 0.000 0.910 34 D CB 1.750 42.390 40.800 -0.266 0.000 1.323 34 D HN 0.165 nan 8.370 nan 0.000 0.561 35 L N 2.735 123.851 121.223 -0.178 0.000 2.452 35 L HA 0.229 4.579 4.340 0.016 0.000 0.267 35 L C 0.609 177.499 176.870 0.033 0.000 1.188 35 L CA 0.044 54.847 54.840 -0.063 0.000 0.821 35 L CB 0.389 42.408 42.059 -0.067 0.000 1.102 35 L HN 0.334 nan 8.230 nan 0.000 0.470 36 D N 0.631 121.090 120.400 0.098 0.000 2.390 36 D HA 0.051 4.701 4.640 0.016 0.000 0.249 36 D C 0.802 177.251 176.300 0.247 0.000 1.144 36 D CA -0.046 54.065 54.000 0.184 0.000 0.880 36 D CB 0.377 41.263 40.800 0.143 0.000 1.182 36 D HN 0.822 nan 8.370 nan 0.000 0.451 37 C N 2.522 121.967 119.300 0.242 0.000 2.932 37 C HA -0.247 4.223 4.460 0.016 0.000 0.214 37 C C 1.883 176.952 174.990 0.131 0.000 1.474 37 C CA -0.932 58.153 59.018 0.111 0.000 2.119 37 C CB -2.876 24.905 27.740 0.067 0.000 1.417 37 C HN 0.634 nan 8.230 nan 0.000 0.420 38 F N 1.815 121.747 119.950 -0.030 0.000 2.050 38 F HA -0.234 4.302 4.527 0.015 0.000 0.294 38 F C 2.224 178.062 175.800 0.063 0.000 1.113 38 F CA 2.715 60.721 58.000 0.010 0.000 1.225 38 F CB -0.874 38.119 39.000 -0.012 0.000 0.953 38 F HN 0.490 nan 8.300 nan 0.000 0.501 39 Y N 0.204 120.230 120.300 -0.458 0.000 2.151 39 Y HA -0.189 4.371 4.550 0.017 0.000 0.284 39 Y C 2.696 178.377 175.900 -0.365 0.000 1.166 39 Y CA 0.933 58.552 58.100 -0.801 0.000 1.163 39 Y CB -1.853 36.086 38.460 -0.869 0.000 0.974 39 Y HN 0.209 nan 8.280 nan 0.000 0.511 40 A N -0.320 122.480 122.820 -0.034 0.000 1.930 40 A HA -0.207 4.123 4.320 0.016 0.000 0.217 40 A C 2.259 179.860 177.584 0.029 0.000 1.175 40 A CA 1.424 53.467 52.037 0.011 0.000 0.627 40 A CB -0.688 18.320 19.000 0.013 0.000 0.815 40 A HN 0.495 nan 8.150 nan 0.000 0.443 41 Q N -0.433 119.389 119.800 0.037 0.000 2.061 41 Q HA -0.153 4.197 4.340 0.016 0.000 0.204 41 Q C 2.178 178.196 176.000 0.030 0.000 0.984 41 Q CA 1.950 57.792 55.803 0.065 0.000 0.846 41 Q CB -0.331 28.484 28.738 0.129 0.000 0.902 41 Q HN 0.506 nan 8.270 nan 0.000 0.421 42 V N 1.325 121.212 119.914 -0.046 0.000 2.407 42 V HA -0.232 3.897 4.120 0.016 0.000 0.248 42 V C 2.127 178.248 176.094 0.045 0.000 1.055 42 V CA 1.652 63.945 62.300 -0.012 0.000 1.049 42 V CB -0.470 31.340 31.823 -0.022 0.000 0.662 42 V HN 0.307 nan 8.190 nan 0.000 0.455 43 E N -0.325 119.917 120.200 0.070 0.000 2.072 43 E HA -0.127 4.233 4.350 0.016 0.000 0.191 43 E C 2.166 178.793 176.600 0.045 0.000 0.985 43 E CA 1.225 57.665 56.400 0.068 0.000 0.801 43 E CB -0.325 29.422 29.700 0.079 0.000 0.750 43 E HN 0.555 nan 8.360 nan 0.000 0.452 44 M N 0.008 119.635 119.600 0.046 0.000 2.374 44 M HA -0.071 4.419 4.480 0.016 0.000 0.264 44 M C 2.099 178.425 176.300 0.043 0.000 1.067 44 M CA 0.954 56.282 55.300 0.046 0.000 1.103 44 M CB -0.131 32.503 32.600 0.057 0.000 1.402 44 M HN 0.036 nan 8.290 nan 0.000 0.444 45 I N -1.329 119.266 120.570 0.041 0.000 2.480 45 I HA -0.149 4.030 4.170 0.016 0.000 0.251 45 I C 2.286 178.415 176.117 0.021 0.000 1.124 45 I CA 0.747 62.068 61.300 0.034 0.000 1.444 45 I CB -0.140 37.881 38.000 0.036 0.000 1.098 45 I HN 0.110 nan 8.210 nan 0.000 0.428 46 S N -0.006 115.704 115.700 0.018 0.000 2.428 46 S HA -0.079 4.401 4.470 0.016 0.000 0.230 46 S C 0.978 175.583 174.600 0.009 0.000 1.014 46 S CA 0.726 58.930 58.200 0.007 0.000 0.957 46 S CB -0.317 62.882 63.200 -0.002 0.000 0.784 46 S HN 0.455 nan 8.310 nan 0.000 0.499 47 N N 0.442 119.151 118.700 0.016 0.000 2.716 47 N HA 0.225 4.975 4.740 0.016 0.000 0.253 47 N C -2.782 172.740 175.510 0.021 0.000 1.170 47 N CA -1.718 51.341 53.050 0.015 0.000 0.807 47 N CB 1.340 39.835 38.487 0.014 0.000 1.183 47 N HN -0.133 nan 8.380 nan 0.000 0.524 48 P HA -0.169 nan 4.420 nan 0.000 0.217 48 P C 0.373 177.688 177.300 0.024 0.000 1.148 48 P CA 1.296 64.410 63.100 0.025 0.000 0.834 48 P CB 0.242 31.954 31.700 0.021 0.000 0.783 49 E N -1.195 119.017 120.200 0.020 0.000 2.463 49 E HA -0.102 4.258 4.350 0.016 0.000 0.201 49 E C 1.441 178.054 176.600 0.021 0.000 1.045 49 E CA 0.470 56.881 56.400 0.019 0.000 0.872 49 E CB -0.469 29.240 29.700 0.015 0.000 0.797 49 E HN 0.331 nan 8.360 nan 0.000 0.538 50 L N 0.474 121.712 121.223 0.024 0.000 2.416 50 L HA 0.058 4.408 4.340 0.016 0.000 0.216 50 L C 0.740 177.629 176.870 0.032 0.000 1.098 50 L CA 0.060 54.916 54.840 0.026 0.000 0.840 50 L CB -0.075 42.000 42.059 0.027 0.000 0.981 50 L HN -0.050 nan 8.230 nan 0.000 0.462 51 K N 1.424 121.845 120.400 0.036 0.000 2.455 51 K HA -0.099 4.230 4.320 0.016 0.000 0.269 51 K C 0.642 177.265 176.600 0.038 0.000 0.972 51 K CA 0.738 57.050 56.287 0.042 0.000 0.938 51 K CB 0.126 32.653 32.500 0.045 0.000 0.931 51 K HN 0.291 nan 8.250 nan 0.000 0.507 52 D N -1.180 119.245 120.400 0.043 0.000 2.889 52 D HA -0.264 4.386 4.640 0.016 0.000 0.201 52 D C -0.812 175.507 176.300 0.031 0.000 1.093 52 D CA 1.644 55.666 54.000 0.038 0.000 1.006 52 D CB -0.805 40.014 40.800 0.033 0.000 1.104 52 D HN 0.557 nan 8.370 nan 0.000 0.397 53 K N 1.946 122.363 120.400 0.028 0.000 2.143 53 K HA 0.469 4.798 4.320 0.016 0.000 0.272 53 K C -2.404 174.209 176.600 0.021 0.000 1.001 53 K CA -1.755 54.545 56.287 0.022 0.000 0.915 53 K CB 1.185 33.696 32.500 0.019 0.000 1.047 53 K HN 0.001 nan 8.250 nan 0.000 0.458 54 P HA 0.011 nan 4.420 nan 0.000 0.271 54 P C -1.141 176.161 177.300 0.003 0.000 1.226 54 P CA -0.270 62.834 63.100 0.006 0.000 0.765 54 P CB 0.577 32.278 31.700 0.000 0.000 0.835 55 L N 3.931 125.154 121.223 -0.001 0.000 2.386 55 L HA 0.827 5.176 4.340 0.016 0.000 0.271 55 L C -0.325 176.539 176.870 -0.011 0.000 0.993 55 L CA -0.371 54.470 54.840 0.002 0.000 0.819 55 L CB 1.999 44.066 42.059 0.014 0.000 1.294 55 L HN 0.506 nan 8.230 nan 0.000 0.414 56 G N 3.256 112.052 108.800 -0.006 0.000 2.498 56 G HA2 0.643 4.613 3.960 0.016 0.000 0.312 56 G HA3 0.643 4.613 3.960 0.016 0.000 0.312 56 G C -1.732 173.173 174.900 0.009 0.000 1.230 56 G CA -0.629 44.464 45.100 -0.012 0.000 0.968 56 G HN 0.498 nan 8.290 nan 0.000 0.481 57 V N 0.966 120.889 119.914 0.014 0.000 2.378 57 V HA 0.394 4.523 4.120 0.016 0.000 0.288 57 V C 0.035 176.159 176.094 0.051 0.000 1.016 57 V CA -0.622 61.709 62.300 0.052 0.000 0.840 57 V CB 1.182 33.054 31.823 0.082 0.000 0.994 57 V HN 0.793 nan 8.190 nan 0.000 0.431 58 Q N 3.401 123.232 119.800 0.052 0.000 2.230 58 Q HA 0.534 4.883 4.340 0.016 0.000 0.253 58 Q C -0.956 175.076 176.000 0.054 0.000 0.919 58 Q CA -0.528 55.299 55.803 0.039 0.000 0.908 58 Q CB 1.570 30.325 28.738 0.028 0.000 1.245 58 Q HN 0.715 nan 8.270 nan 0.000 0.437 59 Q N 3.608 123.433 119.800 0.042 0.000 2.397 59 Q HA 0.233 4.583 4.340 0.016 0.000 0.260 59 Q C -0.645 175.367 176.000 0.020 0.000 1.002 59 Q CA -0.656 55.173 55.803 0.043 0.000 0.716 59 Q CB 1.428 30.199 28.738 0.056 0.000 1.258 59 Q HN 0.642 nan 8.270 nan 0.000 0.477 60 K N -1.194 119.217 120.400 0.019 0.000 1.751 60 K HA -0.323 4.006 4.320 0.016 0.000 0.134 60 K C 0.669 177.273 176.600 0.007 0.000 1.167 60 K CA 2.414 58.708 56.287 0.012 0.000 0.330 60 K CB -1.512 30.988 32.500 0.000 0.000 0.663 60 K HN 0.726 nan 8.250 nan 0.000 0.817 61 Y N 0.896 121.195 120.300 -0.002 0.000 2.756 61 Y HA 0.588 5.148 4.550 0.016 0.000 0.300 61 Y C 0.478 176.370 175.900 -0.012 0.000 1.113 61 Y CA -0.102 57.995 58.100 -0.005 0.000 1.291 61 Y CB 0.472 38.928 38.460 -0.006 0.000 1.175 61 Y HN 0.325 nan 8.280 nan 0.000 0.534 62 L N 0.752 121.969 121.223 -0.011 0.000 2.409 62 L HA 0.708 5.058 4.340 0.016 0.000 0.272 62 L C -0.627 176.233 176.870 -0.016 0.000 0.980 62 L CA -1.363 53.465 54.840 -0.020 0.000 0.826 62 L CB 2.162 44.205 42.059 -0.028 0.000 1.268 62 L HN 0.031 nan 8.230 nan 0.000 0.407 63 V N 6.662 126.561 119.914 -0.024 0.000 2.326 63 V HA 0.060 4.190 4.120 0.016 0.000 0.249 63 V C 1.300 177.368 176.094 -0.043 0.000 1.114 63 V CA 0.248 62.532 62.300 -0.025 0.000 1.028 63 V CB 0.586 32.390 31.823 -0.031 0.000 1.170 63 V HN 0.763 nan 8.190 nan 0.000 0.494 64 V N 3.913 123.806 119.914 -0.035 0.000 2.490 64 V HA -0.067 4.063 4.120 0.016 0.000 0.250 64 V C 1.044 177.066 176.094 -0.119 0.000 1.061 64 V CA 2.532 64.790 62.300 -0.071 0.000 1.064 64 V CB 0.474 32.272 31.823 -0.042 0.000 0.670 64 V HN 0.928 nan 8.190 nan 0.000 0.461 65 T N -1.725 112.767 114.554 -0.103 0.000 2.786 65 T HA 0.523 4.883 4.350 0.016 0.000 0.316 65 T C -1.400 173.244 174.700 -0.094 0.000 1.503 65 T CA -0.106 61.917 62.100 -0.128 0.000 1.019 65 T CB 1.109 69.868 68.868 -0.182 0.000 1.415 65 T HN 0.615 nan 8.240 nan 0.000 0.496 66 C N 2.662 121.891 119.300 -0.118 0.000 3.173 66 C HA 0.905 5.375 4.460 0.016 0.000 0.310 66 C C 0.071 174.973 174.990 -0.147 0.000 1.306 66 C CA -1.267 57.688 59.018 -0.105 0.000 1.426 66 C CB 0.482 28.157 27.740 -0.107 0.000 1.800 66 C HN 1.078 nan 8.230 nan 0.000 0.470 67 N N -0.068 118.580 118.700 -0.088 0.000 2.347 67 N HA 0.166 4.916 4.740 0.016 0.000 0.253 67 N C 0.243 175.653 175.510 -0.168 0.000 1.274 67 N CA -0.300 52.718 53.050 -0.054 0.000 0.941 67 N CB 0.063 38.579 38.487 0.049 0.000 1.200 67 N HN 0.761 nan 8.380 nan 0.000 0.514 68 Y N -1.450 118.856 120.300 0.009 0.000 2.315 68 Y HA -0.125 4.436 4.550 0.019 0.000 0.288 68 Y C 2.118 178.022 175.900 0.007 0.000 1.154 68 Y CA 1.323 59.427 58.100 0.007 0.000 1.229 68 Y CB -0.096 38.371 38.460 0.011 0.000 0.980 68 Y HN 0.567 nan 8.280 nan 0.000 0.540 69 E N 0.117 120.368 120.200 0.085 0.000 2.072 69 E HA -0.160 4.200 4.350 0.016 0.000 0.191 69 E C 2.347 178.953 176.600 0.010 0.000 0.985 69 E CA 1.186 57.618 56.400 0.053 0.000 0.801 69 E CB -0.476 29.251 29.700 0.045 0.000 0.750 69 E HN 0.360 nan 8.360 nan 0.000 0.452 70 A N 0.598 123.405 122.820 -0.023 0.000 1.933 70 A HA -0.176 4.154 4.320 0.016 0.000 0.218 70 A C 2.071 179.615 177.584 -0.067 0.000 1.175 70 A CA 1.485 53.496 52.037 -0.044 0.000 0.628 70 A CB -0.388 18.578 19.000 -0.058 0.000 0.814 70 A HN 0.142 nan 8.150 nan 0.000 0.444 71 R N -0.259 120.173 120.500 -0.113 0.000 2.148 71 R HA -0.056 4.294 4.340 0.016 0.000 0.227 71 R C 1.942 178.211 176.300 -0.052 0.000 1.103 71 R CA 1.255 57.280 56.100 -0.126 0.000 0.983 71 R CB -0.223 29.928 30.300 -0.248 0.000 0.874 71 R HN 0.500 nan 8.270 nan 0.000 0.451 72 K N 0.470 120.861 120.400 -0.015 0.000 2.147 72 K HA -0.111 4.219 4.320 0.016 0.000 0.205 72 K C 1.157 177.757 176.600 0.001 0.000 1.049 72 K CA 1.046 57.339 56.287 0.010 0.000 0.936 72 K CB 0.003 32.520 32.500 0.028 0.000 0.722 72 K HN 0.048 nan 8.250 nan 0.000 0.446 73 L N -0.341 120.877 121.223 -0.008 0.000 2.627 73 L HA 0.166 4.516 4.340 0.016 0.000 0.232 73 L C 1.163 178.023 176.870 -0.017 0.000 1.150 73 L CA 0.684 55.518 54.840 -0.010 0.000 0.917 73 L CB 0.106 42.159 42.059 -0.010 0.000 1.104 73 L HN 0.369 nan 8.230 nan 0.000 0.445 74 G N -1.473 107.313 108.800 -0.023 0.000 2.195 74 G HA2 -0.252 3.718 3.960 0.016 0.000 0.246 74 G HA3 -0.252 3.718 3.960 0.016 0.000 0.246 74 G C 0.341 175.218 174.900 -0.039 0.000 0.984 74 G CA 0.021 45.105 45.100 -0.028 0.000 0.633 74 G HN 0.119 nan 8.290 nan 0.000 0.525 75 V N 2.427 122.312 119.914 -0.048 0.000 2.521 75 V HA 0.437 4.567 4.120 0.016 0.000 0.286 75 V C 0.527 176.574 176.094 -0.078 0.000 1.034 75 V CA -0.030 62.236 62.300 -0.058 0.000 1.045 75 V CB 1.388 33.175 31.823 -0.060 0.000 0.974 75 V HN 0.246 nan 8.190 nan 0.000 0.480 76 K N 3.840 124.197 120.400 -0.073 0.000 2.221 76 K HA 0.519 4.849 4.320 0.016 0.000 0.243 76 K C -0.212 176.335 176.600 -0.090 0.000 0.968 76 K CA -0.930 55.308 56.287 -0.081 0.000 0.846 76 K CB 1.815 34.276 32.500 -0.064 0.000 1.141 76 K HN 0.521 nan 8.250 nan 0.000 0.434 77 K N 1.272 121.612 120.400 -0.101 0.000 2.319 77 K HA 0.124 4.454 4.320 0.016 0.000 0.265 77 K C 0.274 176.820 176.600 -0.090 0.000 1.000 77 K CA -0.169 56.055 56.287 -0.105 0.000 0.943 77 K CB 0.152 32.584 32.500 -0.114 0.000 0.950 77 K HN 0.499 nan 8.250 nan 0.000 0.485 78 L N -0.036 121.134 121.223 -0.089 0.000 3.660 78 L HA -0.242 4.108 4.340 0.016 0.000 0.440 78 L C -0.153 176.676 176.870 -0.069 0.000 1.262 78 L CA 0.230 55.022 54.840 -0.080 0.000 0.837 78 L CB -1.695 40.312 42.059 -0.088 0.000 1.689 78 L HN 0.721 nan 8.230 nan 0.000 0.890 79 M N 1.224 120.788 119.600 -0.060 0.000 2.508 79 M HA 0.465 4.955 4.480 0.016 0.000 0.327 79 M C 0.275 176.550 176.300 -0.042 0.000 1.160 79 M CA -0.421 54.849 55.300 -0.051 0.000 0.980 79 M CB 1.172 33.742 32.600 -0.051 0.000 1.693 79 M HN 0.226 nan 8.290 nan 0.000 0.452 80 N N 2.852 121.530 118.700 -0.037 0.000 2.508 80 N HA 0.024 4.774 4.740 0.016 0.000 0.264 80 N C 0.713 176.209 175.510 -0.023 0.000 1.216 80 N CA -0.324 52.709 53.050 -0.029 0.000 0.943 80 N CB 1.268 39.740 38.487 -0.026 0.000 1.113 80 N HN 0.545 nan 8.380 nan 0.000 0.447 81 V N 2.127 122.031 119.914 -0.017 0.000 2.527 81 V HA -0.354 3.776 4.120 0.016 0.000 0.255 81 V C 3.016 179.102 176.094 -0.012 0.000 1.081 81 V CA 2.850 65.142 62.300 -0.013 0.000 1.092 81 V CB -0.726 31.094 31.823 -0.006 0.000 0.673 81 V HN 0.868 nan 8.190 nan 0.000 0.470 82 R N 0.028 120.520 120.500 -0.012 0.000 2.062 82 R HA -0.194 4.156 4.340 0.016 0.000 0.231 82 R C 1.921 178.213 176.300 -0.013 0.000 1.136 82 R CA 2.023 58.117 56.100 -0.011 0.000 0.948 82 R CB -1.450 28.845 30.300 -0.010 0.000 0.845 82 R HN 0.667 nan 8.270 nan 0.000 0.430 83 D N 0.456 120.846 120.400 -0.017 0.000 2.219 83 D HA 0.017 4.667 4.640 0.016 0.000 0.205 83 D C 1.939 178.228 176.300 -0.020 0.000 0.970 83 D CA 1.416 55.405 54.000 -0.019 0.000 0.851 83 D CB -0.244 40.542 40.800 -0.023 0.000 0.943 83 D HN 0.555 nan 8.370 nan 0.000 0.488 84 A N 0.328 123.135 122.820 -0.021 0.000 2.016 84 A HA -0.068 4.262 4.320 0.016 0.000 0.217 84 A C 1.994 179.568 177.584 -0.017 0.000 1.162 84 A CA 0.918 52.942 52.037 -0.022 0.000 0.662 84 A CB -0.101 18.885 19.000 -0.024 0.000 0.812 84 A HN 0.074 nan 8.150 nan 0.000 0.450 85 K N -0.392 120.001 120.400 -0.013 0.000 2.284 85 K HA -0.024 4.306 4.320 0.016 0.000 0.198 85 K C 1.521 178.116 176.600 -0.008 0.000 1.048 85 K CA 1.031 57.312 56.287 -0.009 0.000 0.987 85 K CB 0.158 32.654 32.500 -0.006 0.000 0.800 85 K HN 0.744 nan 8.250 nan 0.000 0.486 86 E N 0.247 120.441 120.200 -0.009 0.000 2.437 86 E HA -0.040 4.320 4.350 0.016 0.000 0.189 86 E C 1.248 177.843 176.600 -0.010 0.000 1.054 86 E CA 0.495 56.890 56.400 -0.008 0.000 0.874 86 E CB 0.430 30.126 29.700 -0.008 0.000 1.011 86 E HN -0.083 nan 8.360 nan 0.000 0.474 87 K N -0.313 120.080 120.400 -0.012 0.000 2.440 87 K HA 0.248 4.578 4.320 0.016 0.000 0.207 87 K C -1.182 175.410 176.600 -0.013 0.000 1.112 87 K CA 0.113 56.392 56.287 -0.013 0.000 1.036 87 K CB 1.396 33.886 32.500 -0.018 0.000 0.935 87 K HN 0.187 nan 8.250 nan 0.000 0.564 88 C N 0.781 120.074 119.300 -0.011 0.000 3.055 88 C HA 0.342 4.811 4.460 0.016 0.000 0.368 88 C C -2.378 172.608 174.990 -0.007 0.000 0.905 88 C CA -1.363 57.650 59.018 -0.010 0.000 1.211 88 C CB 0.467 28.199 27.740 -0.013 0.000 1.559 88 C HN 0.184 nan 8.230 nan 0.000 0.598 89 P HA -0.140 nan 4.420 nan 0.000 0.215 89 P C 0.448 177.747 177.300 -0.002 0.000 1.153 89 P CA 1.263 64.361 63.100 -0.003 0.000 0.853 89 P CB -0.015 31.684 31.700 -0.002 0.000 0.788 90 Q N 0.704 120.503 119.800 -0.001 0.000 2.465 90 Q HA 0.124 4.474 4.340 0.016 0.000 0.237 90 Q C -1.014 174.985 176.000 -0.001 0.000 1.288 90 Q CA 0.318 56.122 55.803 0.000 0.000 0.888 90 Q CB -0.825 27.913 28.738 0.001 0.000 1.570 90 Q HN 0.080 nan 8.270 nan 0.000 0.532 91 L N 4.450 125.672 121.223 -0.000 0.000 2.639 91 L HA 0.337 4.687 4.340 0.016 0.000 0.264 91 L C -1.305 175.566 176.870 0.001 0.000 0.948 91 L CA -0.576 54.263 54.840 -0.002 0.000 0.912 91 L CB 2.112 44.167 42.059 -0.007 0.000 1.294 91 L HN 0.206 nan 8.230 nan 0.000 0.412 92 V N 5.717 125.633 119.914 0.004 0.000 2.498 92 V HA 0.431 4.561 4.120 0.016 0.000 0.279 92 V C 0.201 176.300 176.094 0.008 0.000 1.048 92 V CA -0.294 62.010 62.300 0.007 0.000 0.967 92 V CB 1.548 33.377 31.823 0.011 0.000 0.988 92 V HN 0.542 nan 8.190 nan 0.000 0.473 93 L N 5.891 127.120 121.223 0.011 0.000 2.381 93 L HA 0.755 5.105 4.340 0.016 0.000 0.274 93 L C -0.447 176.435 176.870 0.020 0.000 0.988 93 L CA -0.711 54.137 54.840 0.014 0.000 0.824 93 L CB 2.111 44.176 42.059 0.010 0.000 1.263 93 L HN 0.638 nan 8.230 nan 0.000 0.410 94 V N 0.163 120.095 119.914 0.029 0.000 2.960 94 V HA 0.559 4.689 4.120 0.016 0.000 0.315 94 V C -0.716 175.407 176.094 0.048 0.000 1.087 94 V CA -0.736 61.586 62.300 0.035 0.000 0.982 94 V CB 2.039 33.886 31.823 0.041 0.000 1.039 94 V HN 0.819 nan 8.190 nan 0.000 0.437 95 N N 2.015 120.741 118.700 0.043 0.000 2.434 95 N HA 0.401 5.151 4.740 0.016 0.000 0.272 95 N C 0.428 175.983 175.510 0.075 0.000 1.040 95 N CA 0.337 53.417 53.050 0.050 0.000 0.956 95 N CB 1.863 40.369 38.487 0.031 0.000 1.108 95 N HN 1.160 nan 8.380 nan 0.000 0.481 96 G N 2.733 111.603 108.800 0.116 0.000 3.936 96 G HA2 0.074 4.044 3.960 0.016 0.000 0.296 96 G HA3 0.074 4.044 3.960 0.016 0.000 0.296 96 G C 0.795 175.787 174.900 0.153 0.000 1.121 96 G CA -0.224 44.992 45.100 0.194 0.000 0.899 96 G HN 0.673 nan 8.290 nan 0.000 0.542 97 E N 0.115 120.363 120.200 0.080 0.000 2.152 97 E HA -0.072 4.288 4.350 0.016 0.000 0.192 97 E C 0.286 176.913 176.600 0.044 0.000 0.983 97 E CA 0.411 56.848 56.400 0.062 0.000 0.818 97 E CB 0.267 29.993 29.700 0.042 0.000 0.758 97 E HN 0.300 nan 8.360 nan 0.000 0.467 98 D N 0.239 120.637 120.400 -0.003 0.000 2.380 98 D HA 0.054 4.704 4.640 0.016 0.000 0.230 98 D C 0.368 176.580 176.300 -0.147 0.000 1.154 98 D CA -0.097 53.875 54.000 -0.048 0.000 0.859 98 D CB 0.841 41.596 40.800 -0.074 0.000 1.045 98 D HN 0.016 nan 8.370 nan 0.000 0.495 99 L N 2.955 124.154 121.223 -0.040 0.000 2.612 99 L HA 0.031 4.380 4.340 0.016 0.000 0.230 99 L C 1.956 178.779 176.870 -0.079 0.000 1.140 99 L CA -0.057 54.778 54.840 -0.008 0.000 0.896 99 L CB -0.414 41.834 42.059 0.315 0.000 1.065 99 L HN 0.336 nan 8.230 nan 0.000 0.447 100 T N 0.479 114.959 114.554 -0.124 0.000 2.570 100 T HA -0.262 4.098 4.350 0.016 0.000 0.266 100 T C 2.017 176.638 174.700 -0.133 0.000 1.071 100 T CA 1.845 63.896 62.100 -0.083 0.000 1.172 100 T CB -0.198 68.624 68.868 -0.078 0.000 0.864 100 T HN 0.414 nan 8.240 nan 0.000 0.421 101 R N 0.045 120.367 120.500 -0.296 0.000 2.096 101 R HA -0.066 4.284 4.340 0.016 0.000 0.235 101 R C 2.431 178.645 176.300 -0.143 0.000 1.127 101 R CA 1.542 57.493 56.100 -0.248 0.000 0.968 101 R CB -0.574 29.542 30.300 -0.307 0.000 0.861 101 R HN 0.591 nan 8.270 nan 0.000 0.440 102 Y N 0.316 120.580 120.300 -0.059 0.000 2.242 102 Y HA -0.142 4.418 4.550 0.017 0.000 0.291 102 Y C 2.731 178.757 175.900 0.209 0.000 1.137 102 Y CA 0.573 58.683 58.100 0.016 0.000 1.181 102 Y CB -0.191 38.242 38.460 -0.046 0.000 0.989 102 Y HN 0.019 nan 8.280 nan 0.000 0.527 103 R N 1.078 121.707 120.500 0.215 0.000 2.092 103 R HA -0.173 4.177 4.340 0.016 0.000 0.231 103 R C 1.719 178.049 176.300 0.049 0.000 1.119 103 R CA 1.725 57.784 56.100 -0.069 0.000 0.970 103 R CB -0.098 30.180 30.300 -0.036 0.000 0.864 103 R HN 0.423 nan 8.270 nan 0.000 0.440 104 E N -0.107 120.147 120.200 0.089 0.000 2.072 104 E HA -0.197 4.163 4.350 0.016 0.000 0.190 104 E C 1.857 178.536 176.600 0.132 0.000 0.982 104 E CA 1.338 57.803 56.400 0.109 0.000 0.803 104 E CB -0.060 29.677 29.700 0.061 0.000 0.755 104 E HN 0.181 nan 8.360 nan 0.000 0.453 105 M N 0.457 120.154 119.600 0.162 0.000 2.132 105 M HA -0.121 4.369 4.480 0.016 0.000 0.263 105 M C 2.271 178.706 176.300 0.225 0.000 1.065 105 M CA 1.225 56.656 55.300 0.218 0.000 1.122 105 M CB -0.248 32.526 32.600 0.290 0.000 1.365 105 M HN -0.061 nan 8.290 nan 0.000 0.411 106 S N -0.870 114.961 115.700 0.218 0.000 2.372 106 S HA -0.227 4.252 4.470 0.016 0.000 0.227 106 S C 1.874 176.309 174.600 -0.275 0.000 1.044 106 S CA 1.806 59.934 58.200 -0.119 0.000 1.050 106 S CB -0.498 62.471 63.200 -0.384 0.000 0.901 106 S HN 0.659 nan 8.310 nan 0.000 0.447 107 Y N 1.271 121.537 120.300 -0.056 0.000 2.314 107 Y HA 0.056 4.617 4.550 0.017 0.000 0.293 107 Y C 2.462 178.357 175.900 -0.008 0.000 1.129 107 Y CA 1.112 59.184 58.100 -0.047 0.000 1.201 107 Y CB -0.053 38.373 38.460 -0.056 0.000 0.999 107 Y HN 0.218 nan 8.280 nan 0.000 0.541 108 K N -0.434 120.042 120.400 0.127 0.000 2.097 108 K HA -0.133 4.197 4.320 0.016 0.000 0.205 108 K C 1.977 178.616 176.600 0.066 0.000 1.050 108 K CA 1.399 57.744 56.287 0.097 0.000 0.938 108 K CB -0.403 32.151 32.500 0.089 0.000 0.718 108 K HN 0.124 nan 8.250 nan 0.000 0.442 109 V N 1.293 121.227 119.914 0.034 0.000 2.261 109 V HA -0.260 3.870 4.120 0.016 0.000 0.246 109 V C 2.182 178.268 176.094 -0.013 0.000 1.047 109 V CA 2.161 64.458 62.300 -0.004 0.000 1.015 109 V CB -0.648 31.139 31.823 -0.061 0.000 0.642 109 V HN 0.387 nan 8.190 nan 0.000 0.446 110 T N -0.629 113.900 114.554 -0.041 0.000 2.746 110 T HA -0.197 4.163 4.350 0.016 0.000 0.267 110 T C 1.834 176.567 174.700 0.055 0.000 1.039 110 T CA 1.641 63.730 62.100 -0.019 0.000 1.142 110 T CB -0.246 68.593 68.868 -0.049 0.000 0.866 110 T HN 0.566 nan 8.240 nan 0.000 0.444 111 E N 0.605 120.855 120.200 0.084 0.000 2.110 111 E HA -0.066 4.294 4.350 0.016 0.000 0.193 111 E C 2.173 178.829 176.600 0.094 0.000 0.988 111 E CA 0.666 57.122 56.400 0.092 0.000 0.804 111 E CB -0.224 29.531 29.700 0.092 0.000 0.745 111 E HN 0.373 nan 8.360 nan 0.000 0.458 112 L N 0.792 122.075 121.223 0.100 0.000 2.027 112 L HA -0.183 4.167 4.340 0.016 0.000 0.206 112 L C 2.170 179.180 176.870 0.232 0.000 1.074 112 L CA 1.141 56.068 54.840 0.144 0.000 0.745 112 L CB -0.085 42.056 42.059 0.137 0.000 0.898 112 L HN 0.191 nan 8.230 nan 0.000 0.433 113 L N -0.368 120.954 121.223 0.164 0.000 2.191 113 L HA -0.211 4.139 4.340 0.016 0.000 0.212 113 L C 2.369 179.372 176.870 0.222 0.000 1.103 113 L CA 1.095 56.040 54.840 0.176 0.000 0.769 113 L CB -0.551 41.520 42.059 0.019 0.000 0.908 113 L HN 0.344 nan 8.230 nan 0.000 0.438 114 E N -0.032 120.258 120.200 0.150 0.000 2.204 114 E HA -0.247 4.113 4.350 0.016 0.000 0.195 114 E C 1.992 178.661 176.600 0.116 0.000 0.990 114 E CA 0.809 57.280 56.400 0.119 0.000 0.821 114 E CB 0.055 29.808 29.700 0.087 0.000 0.750 114 E HN 0.460 nan 8.360 nan 0.000 0.477 115 E N -0.364 119.910 120.200 0.124 0.000 2.152 115 E HA -0.130 4.230 4.350 0.016 0.000 0.192 115 E C 1.448 178.031 176.600 -0.028 0.000 0.983 115 E CA 0.508 56.918 56.400 0.017 0.000 0.818 115 E CB 0.096 29.771 29.700 -0.041 0.000 0.758 115 E HN 0.191 nan 8.360 nan 0.000 0.467 116 F N 0.299 120.258 119.950 0.015 0.000 2.128 116 F HA -0.013 4.524 4.527 0.018 0.000 0.295 116 F C 1.327 177.138 175.800 0.018 0.000 1.100 116 F CA 0.688 58.697 58.000 0.015 0.000 1.260 116 F CB 0.236 39.245 39.000 0.015 0.000 1.009 116 F HN -0.189 nan 8.300 nan 0.000 0.476 117 S N -0.193 115.637 115.700 0.216 0.000 2.649 117 S HA 0.287 4.767 4.470 0.016 0.000 0.274 117 S C -2.076 172.586 174.600 0.103 0.000 1.176 117 S CA -1.315 56.962 58.200 0.129 0.000 0.988 117 S CB 1.482 64.753 63.200 0.119 0.000 1.071 117 S HN -0.192 nan 8.310 nan 0.000 0.478 118 P HA -0.048 nan 4.420 nan 0.000 0.219 118 P C 0.333 177.671 177.300 0.064 0.000 1.146 118 P CA 0.817 63.955 63.100 0.063 0.000 0.808 118 P CB -0.110 31.617 31.700 0.045 0.000 0.779 119 V N 1.975 121.927 119.914 0.063 0.000 2.338 119 V HA 0.123 4.253 4.120 0.016 0.000 0.255 119 V C 0.383 176.521 176.094 0.073 0.000 1.082 119 V CA -0.190 62.146 62.300 0.060 0.000 0.951 119 V CB 0.722 32.575 31.823 0.050 0.000 1.102 119 V HN -0.194 nan 8.190 nan 0.000 0.489 120 V N 4.148 124.108 119.914 0.077 0.000 2.604 120 V HA 0.492 4.622 4.120 0.016 0.000 0.305 120 V C -0.147 176.005 176.094 0.097 0.000 1.043 120 V CA -0.705 61.648 62.300 0.087 0.000 0.888 120 V CB 2.217 34.083 31.823 0.071 0.000 0.995 120 V HN 0.855 nan 8.190 nan 0.000 0.429 121 E N 3.859 124.143 120.200 0.141 0.000 2.176 121 E HA 0.536 4.896 4.350 0.016 0.000 0.267 121 E C -0.672 176.034 176.600 0.176 0.000 0.893 121 E CA -0.782 55.714 56.400 0.161 0.000 0.761 121 E CB 1.401 31.210 29.700 0.182 0.000 1.133 121 E HN 0.614 nan 8.360 nan 0.000 0.409 122 R N 3.048 123.614 120.500 0.109 0.000 2.532 122 R HA 0.521 4.871 4.340 0.016 0.000 0.272 122 R C -0.416 175.959 176.300 0.125 0.000 1.032 122 R CA -0.685 55.456 56.100 0.068 0.000 1.089 122 R CB 1.026 31.322 30.300 -0.007 0.000 1.098 122 R HN 0.406 nan 8.270 nan 0.000 0.526 123 L N 2.001 123.281 121.223 0.095 0.000 2.457 123 L HA 0.376 4.726 4.340 0.016 0.000 0.266 123 L C -0.149 176.755 176.870 0.057 0.000 0.979 123 L CA 0.080 54.989 54.840 0.115 0.000 0.857 123 L CB 1.342 43.514 42.059 0.188 0.000 1.213 123 L HN 1.004 nan 8.230 nan 0.000 0.418 124 G N 2.519 111.368 108.800 0.082 0.000 2.741 124 G HA2 -0.307 3.663 3.960 0.016 0.000 0.222 124 G HA3 -0.307 3.663 3.960 0.016 0.000 0.222 124 G C 0.126 175.154 174.900 0.213 0.000 1.364 124 G CA 0.187 45.342 45.100 0.092 0.000 0.866 124 G HN 0.578 nan 8.290 nan 0.000 0.555 125 F N 0.496 120.399 119.950 -0.079 0.000 2.710 125 F HA 0.134 4.671 4.527 0.016 0.000 0.298 125 F C 2.110 177.680 175.800 -0.383 0.000 1.137 125 F CA 0.740 58.669 58.000 -0.119 0.000 1.444 125 F CB 0.379 39.471 39.000 0.153 0.000 1.111 125 F HN 0.542 nan 8.300 nan 0.000 0.580 126 D N -0.867 119.381 120.400 -0.253 0.000 2.582 126 D HA 0.073 4.723 4.640 0.016 0.000 0.246 126 D C -0.210 175.868 176.300 -0.370 0.000 1.334 126 D CA 0.073 53.741 54.000 -0.552 0.000 0.805 126 D CB -0.277 40.079 40.800 -0.740 0.000 1.087 126 D HN 0.190 nan 8.370 nan 0.000 0.499 127 E N 0.171 120.209 120.200 -0.269 0.000 2.248 127 E HA 0.474 4.834 4.350 0.016 0.000 0.267 127 E C -0.852 175.580 176.600 -0.279 0.000 0.877 127 E CA -0.799 55.411 56.400 -0.318 0.000 0.759 127 E CB 1.783 31.382 29.700 -0.169 0.000 1.182 127 E HN 0.021 nan 8.360 nan 0.000 0.418 128 N N 2.228 120.690 118.700 -0.398 0.000 2.287 128 N HA 0.371 5.120 4.740 0.016 0.000 0.289 128 N C -1.491 173.854 175.510 -0.276 0.000 1.066 128 N CA -0.443 52.471 53.050 -0.228 0.000 0.841 128 N CB 1.587 39.973 38.487 -0.168 0.000 1.599 128 N HN 0.235 nan 8.380 nan 0.000 0.476 129 F N 0.692 120.658 119.950 0.027 0.000 2.480 129 F HA 0.609 5.146 4.527 0.017 0.000 0.329 129 F C 0.294 176.105 175.800 0.018 0.000 1.091 129 F CA -0.724 57.307 58.000 0.052 0.000 0.972 129 F CB 1.699 40.739 39.000 0.067 0.000 1.150 129 F HN -0.033 nan 8.300 nan 0.000 0.467 130 V N 1.472 121.512 119.914 0.209 0.000 2.808 130 V HA 0.252 4.382 4.120 0.016 0.000 0.308 130 V C -1.205 174.955 176.094 0.110 0.000 1.099 130 V CA -0.936 61.435 62.300 0.119 0.000 0.920 130 V CB 2.067 33.921 31.823 0.051 0.000 1.014 130 V HN 0.642 nan 8.190 nan 0.000 0.425 131 D N 3.655 124.106 120.400 0.086 0.000 2.359 131 D HA 0.355 5.005 4.640 0.016 0.000 0.230 131 D C 0.486 176.822 176.300 0.061 0.000 1.118 131 D CA -0.135 53.905 54.000 0.067 0.000 0.844 131 D CB 1.650 42.479 40.800 0.049 0.000 1.059 131 D HN 0.513 nan 8.370 nan 0.000 0.493 132 L N 3.020 124.277 121.223 0.057 0.000 2.592 132 L HA 0.013 4.363 4.340 0.016 0.000 0.227 132 L C 2.093 178.992 176.870 0.049 0.000 1.127 132 L CA 0.017 54.889 54.840 0.054 0.000 0.884 132 L CB 0.012 42.098 42.059 0.045 0.000 1.065 132 L HN 0.344 nan 8.230 nan 0.000 0.457 133 T N -0.067 114.513 114.554 0.043 0.000 2.665 133 T HA -0.245 4.115 4.350 0.016 0.000 0.268 133 T C 1.702 176.424 174.700 0.036 0.000 1.035 133 T CA 1.708 63.830 62.100 0.037 0.000 1.151 133 T CB -0.050 68.837 68.868 0.031 0.000 0.862 133 T HN 0.411 nan 8.240 nan 0.000 0.438 134 E N 0.267 120.489 120.200 0.037 0.000 2.072 134 E HA -0.024 4.336 4.350 0.016 0.000 0.191 134 E C 2.221 178.844 176.600 0.039 0.000 0.985 134 E CA 0.769 57.190 56.400 0.034 0.000 0.801 134 E CB -0.200 29.519 29.700 0.033 0.000 0.750 134 E HN 0.405 nan 8.360 nan 0.000 0.452 135 M N 0.433 120.062 119.600 0.049 0.000 2.080 135 M HA -0.199 4.291 4.480 0.016 0.000 0.260 135 M C 2.232 178.562 176.300 0.050 0.000 1.068 135 M CA 1.257 56.592 55.300 0.057 0.000 1.109 135 M CB 0.027 32.676 32.600 0.081 0.000 1.342 135 M HN 0.020 nan 8.290 nan 0.000 0.405 136 V N 0.391 120.333 119.914 0.047 0.000 2.255 136 V HA -0.288 3.842 4.120 0.016 0.000 0.247 136 V C 2.402 178.517 176.094 0.035 0.000 1.051 136 V CA 1.953 64.278 62.300 0.041 0.000 1.018 136 V CB -0.744 31.103 31.823 0.039 0.000 0.641 136 V HN 0.480 nan 8.190 nan 0.000 0.445 137 E N -0.135 120.084 120.200 0.032 0.000 2.110 137 E HA -0.231 4.129 4.350 0.016 0.000 0.193 137 E C 2.283 178.897 176.600 0.025 0.000 0.988 137 E CA 1.211 57.627 56.400 0.027 0.000 0.804 137 E CB -0.206 29.508 29.700 0.024 0.000 0.745 137 E HN 0.542 nan 8.360 nan 0.000 0.458 138 K N 0.600 121.016 120.400 0.027 0.000 2.097 138 K HA -0.127 4.203 4.320 0.016 0.000 0.206 138 K C 2.113 178.728 176.600 0.024 0.000 1.049 138 K CA 1.036 57.337 56.287 0.024 0.000 0.933 138 K CB 0.062 32.577 32.500 0.026 0.000 0.717 138 K HN -0.024 nan 8.250 nan 0.000 0.442 139 R N 0.236 120.753 120.500 0.029 0.000 2.115 139 R HA -0.011 4.339 4.340 0.016 0.000 0.226 139 R C 2.358 178.673 176.300 0.024 0.000 1.100 139 R CA 0.803 56.920 56.100 0.028 0.000 0.980 139 R CB -0.133 30.187 30.300 0.034 0.000 0.875 139 R HN 0.217 nan 8.270 nan 0.000 0.445 140 L N 0.468 121.706 121.223 0.024 0.000 2.093 140 L HA -0.170 4.180 4.340 0.016 0.000 0.208 140 L C 2.305 179.185 176.870 0.017 0.000 1.085 140 L CA 1.318 56.170 54.840 0.021 0.000 0.755 140 L CB -0.255 41.817 42.059 0.023 0.000 0.904 140 L HN 0.246 nan 8.230 nan 0.000 0.435 141 Q N -0.807 119.003 119.800 0.017 0.000 2.230 141 Q HA -0.217 4.133 4.340 0.016 0.000 0.202 141 Q C 2.132 178.140 176.000 0.012 0.000 0.963 141 Q CA 0.944 56.755 55.803 0.014 0.000 0.866 141 Q CB 0.135 28.881 28.738 0.013 0.000 0.931 141 Q HN 0.316 nan 8.270 nan 0.000 0.452 142 Q N 0.040 119.848 119.800 0.013 0.000 2.230 142 Q HA 0.038 4.388 4.340 0.016 0.000 0.202 142 Q C -0.056 175.951 176.000 0.011 0.000 0.963 142 Q CA 0.654 56.464 55.803 0.012 0.000 0.866 142 Q CB 0.250 28.995 28.738 0.013 0.000 0.931 142 Q HN 0.288 nan 8.270 nan 0.000 0.452 143 L N 2.640 123.870 121.223 0.012 0.000 2.315 143 L HA 0.118 4.467 4.340 0.016 0.000 0.283 143 L C 0.554 177.430 176.870 0.009 0.000 1.089 143 L CA -0.574 54.273 54.840 0.011 0.000 0.833 143 L CB 0.458 42.525 42.059 0.013 0.000 1.170 143 L HN 0.296 nan 8.230 nan 0.000 0.442 144 Q N 1.860 121.665 119.800 0.008 0.000 2.539 144 Q HA -0.003 4.347 4.340 0.016 0.000 0.268 144 Q C 0.063 176.066 176.000 0.006 0.000 1.109 144 Q CA -0.225 55.581 55.803 0.006 0.000 0.968 144 Q CB 0.240 28.981 28.738 0.005 0.000 1.309 144 Q HN 0.601 nan 8.270 nan 0.000 0.497 145 S N 0.942 116.645 115.700 0.005 0.000 3.870 145 S HA 0.252 4.731 4.470 0.016 0.000 0.198 145 S C 0.104 174.706 174.600 0.005 0.000 1.336 145 S CA 0.157 58.360 58.200 0.005 0.000 1.049 145 S CB -1.079 62.123 63.200 0.004 0.000 1.412 145 S HN 0.783 nan 8.310 nan 0.000 0.448 146 D N 1.444 121.847 120.400 0.005 0.000 1.825 146 D HA -0.028 4.622 4.640 0.016 0.000 0.468 146 D C 1.191 177.494 176.300 0.005 0.000 1.150 146 D CA 0.158 54.161 54.000 0.005 0.000 1.197 146 D CB -0.603 40.200 40.800 0.004 0.000 2.044 146 D HN 0.518 nan 8.370 nan 0.000 0.452 147 E N 0.746 120.950 120.200 0.006 0.000 2.358 147 E HA 0.123 4.482 4.350 0.016 0.000 0.195 147 E C 2.117 178.722 176.600 0.008 0.000 1.010 147 E CA 0.789 57.193 56.400 0.006 0.000 0.856 147 E CB 0.249 29.953 29.700 0.007 0.000 0.795 147 E HN 0.588 nan 8.360 nan 0.000 0.504 148 L N 1.412 122.641 121.223 0.009 0.000 2.362 148 L HA -0.076 4.274 4.340 0.016 0.000 0.219 148 L C 1.562 178.440 176.870 0.012 0.000 1.134 148 L CA 0.985 55.832 54.840 0.012 0.000 0.807 148 L CB -0.052 42.014 42.059 0.012 0.000 0.927 148 L HN 0.001 nan 8.230 nan 0.000 0.447 149 S N -0.164 115.542 115.700 0.009 0.000 2.561 149 S HA 0.156 4.636 4.470 0.016 0.000 0.225 149 S C 1.519 176.124 174.600 0.008 0.000 0.977 149 S CA 0.576 58.782 58.200 0.009 0.000 0.926 149 S CB 0.148 63.351 63.200 0.006 0.000 0.769 149 S HN 0.582 nan 8.310 nan 0.000 0.533 150 A N 0.825 123.649 122.820 0.008 0.000 2.430 150 A HA 0.453 4.783 4.320 0.016 0.000 0.243 150 A C 0.564 178.152 177.584 0.007 0.000 1.254 150 A CA -0.285 51.755 52.037 0.006 0.000 0.914 150 A CB 0.099 19.102 19.000 0.004 0.000 0.998 150 A HN 0.232 nan 8.150 nan 0.000 0.515 151 V N 2.912 122.833 119.914 0.011 0.000 2.509 151 V HA 0.218 4.348 4.120 0.016 0.000 0.297 151 V C 0.852 176.953 176.094 0.011 0.000 1.014 151 V CA 1.101 63.409 62.300 0.014 0.000 1.127 151 V CB -0.077 31.759 31.823 0.021 0.000 0.925 151 V HN 0.649 nan 8.190 nan 0.000 0.480 152 T N 2.409 116.966 114.554 0.005 0.000 2.926 152 T HA 0.670 5.030 4.350 0.016 0.000 0.289 152 T C -0.359 174.336 174.700 -0.008 0.000 1.054 152 T CA -0.775 61.323 62.100 -0.003 0.000 1.015 152 T CB 1.878 70.738 68.868 -0.013 0.000 1.167 152 T HN 0.380 nan 8.240 nan 0.000 0.526 153 V N 0.875 120.778 119.914 -0.018 0.000 2.785 153 V HA 0.634 4.763 4.120 0.016 0.000 0.300 153 V C 0.065 176.134 176.094 -0.041 0.000 1.062 153 V CA -0.247 62.037 62.300 -0.026 0.000 1.029 153 V CB 1.634 33.437 31.823 -0.034 0.000 1.024 153 V HN 1.119 nan 8.190 nan 0.000 0.477 154 S N 4.049 119.724 115.700 -0.041 0.000 2.530 154 S HA 0.763 5.243 4.470 0.016 0.000 0.322 154 S C -0.088 174.468 174.600 -0.074 0.000 1.085 154 S CA 0.488 58.654 58.200 -0.056 0.000 1.096 154 S CB 0.110 63.288 63.200 -0.038 0.000 0.988 154 S HN 2.207 nan 8.310 nan 0.000 0.466 155 G N 4.057 112.778 108.800 -0.132 0.000 2.582 155 G HA2 -0.108 3.862 3.960 0.016 0.000 0.222 155 G HA3 -0.108 3.862 3.960 0.016 0.000 0.222 155 G C -0.820 173.929 174.900 -0.252 0.000 1.311 155 G CA -0.837 44.149 45.100 -0.189 0.000 0.915 155 G HN 0.861 nan 8.290 nan 0.000 0.528 156 H N -1.100 117.844 119.070 -0.211 0.000 2.679 156 H HA 0.427 4.983 4.556 0.000 0.000 0.369 156 H C 0.010 175.293 175.328 -0.075 0.000 1.178 156 H CA 0.605 56.500 56.048 -0.256 0.000 1.419 156 H CB 1.306 30.720 29.762 -0.579 0.000 1.458 156 H HN 0.389 nan 8.280 nan 0.000 0.605 157 V N 3.324 123.290 119.914 0.086 0.000 2.378 157 V HA -0.011 4.119 4.120 0.016 0.000 0.288 157 V C -0.292 175.882 176.094 0.133 0.000 1.016 157 V CA -0.806 61.542 62.300 0.081 0.000 0.840 157 V CB 0.742 32.570 31.823 0.009 0.000 0.994 157 V HN 0.615 nan 8.190 nan 0.000 0.431 158 Y N 5.950 126.308 120.300 0.096 0.000 2.895 158 Y HA -0.058 4.505 4.550 0.021 0.000 0.334 158 Y C 1.371 177.280 175.900 0.014 0.000 1.261 158 Y CA 1.587 59.745 58.100 0.097 0.000 1.560 158 Y CB 0.090 38.587 38.460 0.063 0.000 1.253 158 Y HN 0.919 nan 8.280 nan 0.000 0.582 159 N N 2.918 121.086 118.700 -0.887 0.000 2.753 159 N HA -0.355 4.395 4.740 0.016 0.000 0.251 159 N C 0.240 175.556 175.510 -0.324 0.000 1.097 159 N CA 1.515 54.131 53.050 -0.723 0.000 0.786 159 N CB -1.599 36.402 38.487 -0.810 0.000 1.137 159 N HN 0.877 nan 8.380 nan 0.000 0.566 160 N N -0.704 117.898 118.700 -0.163 0.000 2.708 160 N HA -0.289 4.461 4.740 0.016 0.000 0.251 160 N C -0.388 175.081 175.510 -0.068 0.000 1.123 160 N CA 1.546 54.550 53.050 -0.075 0.000 0.739 160 N CB -0.912 37.538 38.487 -0.061 0.000 1.113 160 N HN 0.774 nan 8.380 nan 0.000 0.561 161 Q N 0.010 119.766 119.800 -0.074 0.000 2.395 161 Q HA 0.201 4.550 4.340 0.016 0.000 0.271 161 Q C -0.522 175.470 176.000 -0.014 0.000 1.026 161 Q CA 0.275 56.053 55.803 -0.041 0.000 0.900 161 Q CB 0.478 29.199 28.738 -0.029 0.000 1.266 161 Q HN 0.392 nan 8.270 nan 0.000 0.430 162 S N 2.251 117.960 115.700 0.015 0.000 2.584 162 S HA 0.357 4.837 4.470 0.016 0.000 0.273 162 S C -0.065 174.585 174.600 0.083 0.000 1.311 162 S CA -0.531 57.691 58.200 0.036 0.000 1.034 162 S CB 0.451 63.676 63.200 0.042 0.000 0.939 162 S HN 0.450 nan 8.310 nan 0.000 0.513 163 I N 3.051 123.672 120.570 0.085 0.000 2.428 163 I HA 0.314 4.494 4.170 0.016 0.000 0.296 163 I C 0.202 176.429 176.117 0.183 0.000 0.985 163 I CA -0.498 60.904 61.300 0.170 0.000 1.260 163 I CB 0.986 39.038 38.000 0.087 0.000 1.389 163 I HN 0.417 nan 8.210 nan 0.000 0.484 164 N N 6.085 124.947 118.700 0.270 0.000 2.569 164 N HA 0.297 5.047 4.740 0.016 0.000 0.254 164 N C 0.306 175.830 175.510 0.024 0.000 1.004 164 N CA -0.352 52.728 53.050 0.049 0.000 0.904 164 N CB 1.259 39.678 38.487 -0.112 0.000 1.165 164 N HN 0.590 nan 8.380 nan 0.000 0.513 165 L N 2.672 123.915 121.223 0.033 0.000 2.450 165 L HA -0.037 4.313 4.340 0.016 0.000 0.224 165 L C 1.592 178.462 176.870 0.000 0.000 1.149 165 L CA 0.850 55.706 54.840 0.028 0.000 0.816 165 L CB -0.001 42.072 42.059 0.023 0.000 0.932 165 L HN 0.517 nan 8.230 nan 0.000 0.449 166 L N -1.431 119.775 121.223 -0.029 0.000 2.529 166 L HA 0.077 4.427 4.340 0.016 0.000 0.223 166 L C 0.635 177.468 176.870 -0.061 0.000 1.113 166 L CA -0.048 54.771 54.840 -0.035 0.000 0.861 166 L CB -0.096 41.942 42.059 -0.035 0.000 1.012 166 L HN 0.096 nan 8.230 nan 0.000 0.461 167 D N 0.858 121.186 120.400 -0.119 0.000 2.344 167 D HA -0.004 4.646 4.640 0.016 0.000 0.253 167 D C 1.082 177.352 176.300 -0.050 0.000 1.255 167 D CA 0.190 54.087 54.000 -0.173 0.000 0.894 167 D CB 1.874 42.361 40.800 -0.521 0.000 1.067 167 D HN -0.177 nan 8.370 nan 0.000 0.492 168 V N 5.376 125.278 119.914 -0.020 0.000 2.453 168 V HA -0.265 3.865 4.120 0.016 0.000 0.252 168 V C 2.123 178.249 176.094 0.053 0.000 1.068 168 V CA 1.773 64.083 62.300 0.017 0.000 1.070 168 V CB -0.203 31.627 31.823 0.011 0.000 0.664 168 V HN 0.607 nan 8.190 nan 0.000 0.461 169 L N -1.158 120.110 121.223 0.074 0.000 2.072 169 L HA -0.108 4.242 4.340 0.016 0.000 0.205 169 L C 2.553 179.547 176.870 0.207 0.000 1.079 169 L CA 1.512 56.430 54.840 0.131 0.000 0.752 169 L CB -0.952 41.193 42.059 0.143 0.000 0.906 169 L HN 0.359 nan 8.230 nan 0.000 0.436 170 H N -0.035 119.048 119.070 0.022 0.000 2.352 170 H HA -0.139 4.428 4.556 0.018 0.000 0.299 170 H C 2.264 177.604 175.328 0.020 0.000 1.097 170 H CA 1.266 57.328 56.048 0.023 0.000 1.311 170 H CB -0.156 29.618 29.762 0.020 0.000 1.377 170 H HN 0.117 nan 8.280 nan 0.000 0.504 171 I N 0.627 121.290 120.570 0.154 0.000 2.179 171 I HA -0.225 3.955 4.170 0.016 0.000 0.242 171 I C 2.315 178.468 176.117 0.062 0.000 1.088 171 I CA 1.212 62.563 61.300 0.084 0.000 1.357 171 I CB -0.743 37.293 38.000 0.059 0.000 1.051 171 I HN 0.246 nan 8.210 nan 0.000 0.409 172 R N 0.460 120.997 120.500 0.062 0.000 2.073 172 R HA -0.139 4.210 4.340 0.016 0.000 0.234 172 R C 2.360 178.687 176.300 0.044 0.000 1.134 172 R CA 1.190 57.319 56.100 0.049 0.000 0.952 172 R CB -0.440 29.890 30.300 0.049 0.000 0.850 172 R HN 0.318 nan 8.270 nan 0.000 0.433 173 L N 0.655 121.906 121.223 0.047 0.000 2.083 173 L HA -0.170 4.180 4.340 0.016 0.000 0.209 173 L C 2.367 179.249 176.870 0.021 0.000 1.083 173 L CA 1.064 55.922 54.840 0.029 0.000 0.752 173 L CB -0.440 41.628 42.059 0.014 0.000 0.899 173 L HN 0.204 nan 8.230 nan 0.000 0.433 174 L N -1.062 120.175 121.223 0.024 0.000 2.056 174 L HA -0.157 4.193 4.340 0.016 0.000 0.207 174 L C 2.557 179.438 176.870 0.018 0.000 1.078 174 L CA 0.732 55.582 54.840 0.016 0.000 0.749 174 L CB -0.573 41.498 42.059 0.020 0.000 0.901 174 L HN 0.068 nan 8.230 nan 0.000 0.433 175 V N 0.518 120.447 119.914 0.026 0.000 2.407 175 V HA -0.214 3.916 4.120 0.016 0.000 0.248 175 V C 2.646 178.755 176.094 0.026 0.000 1.055 175 V CA 1.959 64.275 62.300 0.027 0.000 1.049 175 V CB -1.216 30.626 31.823 0.032 0.000 0.662 175 V HN 0.580 nan 8.190 nan 0.000 0.455 176 G N 0.156 108.972 108.800 0.025 0.000 2.422 176 G HA2 -0.272 3.697 3.960 0.016 0.000 0.218 176 G HA3 -0.272 3.697 3.960 0.016 0.000 0.218 176 G C 1.840 176.745 174.900 0.009 0.000 1.146 176 G CA 1.333 46.446 45.100 0.021 0.000 0.769 176 G HN 0.661 nan 8.290 nan 0.000 0.547 177 S N -0.226 115.479 115.700 0.007 0.000 2.428 177 S HA -0.036 4.443 4.470 0.016 0.000 0.230 177 S C 2.145 176.738 174.600 -0.011 0.000 1.014 177 S CA 1.255 59.453 58.200 -0.003 0.000 0.957 177 S CB -0.202 62.996 63.200 -0.003 0.000 0.784 177 S HN 0.492 nan 8.310 nan 0.000 0.499 178 Q N 0.382 120.182 119.800 -0.001 0.000 2.119 178 Q HA 0.042 4.392 4.340 0.016 0.000 0.201 178 Q C 1.996 178.001 176.000 0.009 0.000 0.972 178 Q CA 1.333 57.138 55.803 0.004 0.000 0.847 178 Q CB -0.258 28.490 28.738 0.016 0.000 0.903 178 Q HN 0.497 nan 8.270 nan 0.000 0.433 179 I N 0.645 121.222 120.570 0.012 0.000 2.286 179 I HA -0.225 3.955 4.170 0.016 0.000 0.248 179 I C 2.288 178.349 176.117 -0.093 0.000 1.115 179 I CA 1.292 62.596 61.300 0.007 0.000 1.392 179 I CB -1.656 36.354 38.000 0.017 0.000 1.065 179 I HN 0.126 nan 8.210 nan 0.000 0.418 180 A N 1.121 123.891 122.820 -0.082 0.000 1.902 180 A HA -0.115 4.215 4.320 0.016 0.000 0.217 180 A C 2.594 180.113 177.584 -0.108 0.000 1.181 180 A CA 2.104 54.073 52.037 -0.114 0.000 0.623 180 A CB -0.807 18.154 19.000 -0.065 0.000 0.818 180 A HN 0.414 nan 8.150 nan 0.000 0.443 181 A N -0.336 122.447 122.820 -0.062 0.000 1.933 181 A HA -0.157 4.173 4.320 0.016 0.000 0.218 181 A C 1.904 179.468 177.584 -0.033 0.000 1.175 181 A CA 1.725 53.735 52.037 -0.045 0.000 0.628 181 A CB -0.492 18.491 19.000 -0.028 0.000 0.814 181 A HN 0.630 nan 8.150 nan 0.000 0.444 182 E N -0.639 119.551 120.200 -0.017 0.000 2.072 182 E HA -0.150 4.210 4.350 0.016 0.000 0.191 182 E C 2.091 178.694 176.600 0.005 0.000 0.985 182 E CA 1.336 57.774 56.400 0.064 0.000 0.801 182 E CB -0.262 29.555 29.700 0.196 0.000 0.750 182 E HN 0.646 nan 8.360 nan 0.000 0.452 183 M N 0.187 119.602 119.600 -0.308 0.000 2.065 183 M HA -0.220 4.270 4.480 0.016 0.000 0.259 183 M C 2.360 178.567 176.300 -0.155 0.000 1.071 183 M CA 1.667 56.657 55.300 -0.516 0.000 1.109 183 M CB -0.325 31.892 32.600 -0.638 0.000 1.313 183 M HN 0.005 nan 8.290 nan 0.000 0.408 184 R N -0.248 120.185 120.500 -0.112 0.000 2.105 184 R HA -0.155 4.194 4.340 0.016 0.000 0.239 184 R C 2.205 178.532 176.300 0.045 0.000 1.135 184 R CA 1.112 57.190 56.100 -0.037 0.000 0.967 184 R CB -0.341 29.931 30.300 -0.047 0.000 0.861 184 R HN 0.339 nan 8.270 nan 0.000 0.442 185 E N 0.551 120.782 120.200 0.051 0.000 2.047 185 E HA -0.111 4.249 4.350 0.016 0.000 0.191 185 E C 1.924 178.611 176.600 0.145 0.000 0.987 185 E CA 1.429 57.891 56.400 0.104 0.000 0.799 185 E CB -0.218 29.534 29.700 0.086 0.000 0.752 185 E HN 0.305 nan 8.360 nan 0.000 0.449 186 A N 0.898 123.804 122.820 0.142 0.000 1.858 186 A HA -0.186 4.143 4.320 0.016 0.000 0.216 186 A C 2.384 180.040 177.584 0.121 0.000 1.190 186 A CA 1.960 54.094 52.037 0.162 0.000 0.617 186 A CB -0.640 18.520 19.000 0.268 0.000 0.827 186 A HN 0.246 nan 8.150 nan 0.000 0.443 187 M N -2.327 117.335 119.600 0.103 0.000 2.108 187 M HA -0.225 4.265 4.480 0.016 0.000 0.257 187 M C 2.245 178.607 176.300 0.103 0.000 1.071 187 M CA 2.220 57.572 55.300 0.087 0.000 1.093 187 M CB -0.455 32.179 32.600 0.057 0.000 1.345 187 M HN 0.653 nan 8.290 nan 0.000 0.403 188 Y N 1.152 121.471 120.300 0.031 0.000 2.176 188 Y HA -0.125 4.438 4.550 0.022 0.000 0.291 188 Y C 2.162 178.083 175.900 0.035 0.000 1.122 188 Y CA 1.461 59.579 58.100 0.031 0.000 1.128 188 Y CB -0.362 38.109 38.460 0.019 0.000 1.005 188 Y HN 0.238 nan 8.280 nan 0.000 0.509 189 N N 0.179 118.853 118.700 -0.042 0.000 2.166 189 N HA -0.175 4.575 4.740 0.016 0.000 0.186 189 N C 1.635 177.091 175.510 -0.089 0.000 1.019 189 N CA 1.711 54.712 53.050 -0.081 0.000 0.856 189 N CB -0.298 38.204 38.487 0.026 0.000 0.993 189 N HN 0.587 nan 8.380 nan 0.000 0.426 190 Q N -0.500 119.278 119.800 -0.037 0.000 2.297 190 Q HA 0.232 4.582 4.340 0.016 0.000 0.203 190 Q C 1.289 177.276 176.000 -0.022 0.000 0.931 190 Q CA 0.504 56.299 55.803 -0.013 0.000 0.885 190 Q CB 0.625 29.381 28.738 0.030 0.000 0.991 190 Q HN 0.300 nan 8.270 nan 0.000 0.498 191 L N -1.959 119.247 121.223 -0.028 0.000 3.086 191 L HA 0.363 4.713 4.340 0.016 0.000 0.274 191 L C 0.816 177.665 176.870 -0.036 0.000 1.184 191 L CA 0.246 55.083 54.840 -0.006 0.000 1.002 191 L CB 0.984 43.071 42.059 0.046 0.000 1.383 191 L HN 0.277 nan 8.230 nan 0.000 0.582 192 G N 1.577 110.284 108.800 -0.153 0.000 2.160 192 G HA2 -0.265 3.705 3.960 0.016 0.000 0.251 192 G HA3 -0.265 3.705 3.960 0.016 0.000 0.251 192 G C -0.096 174.814 174.900 0.016 0.000 1.008 192 G CA 0.184 45.146 45.100 -0.230 0.000 0.724 192 G HN 0.221 nan 8.290 nan 0.000 0.514 193 L N 0.820 122.121 121.223 0.131 0.000 2.346 193 L HA 0.746 5.096 4.340 0.016 0.000 0.274 193 L C 0.814 177.847 176.870 0.272 0.000 1.007 193 L CA -0.481 54.489 54.840 0.217 0.000 0.818 193 L CB 2.223 44.394 42.059 0.187 0.000 1.284 193 L HN 0.319 nan 8.230 nan 0.000 0.424 194 T N -0.920 113.762 114.554 0.213 0.000 2.925 194 T HA 0.915 5.275 4.350 0.016 0.000 0.285 194 T C -0.087 174.645 174.700 0.054 0.000 1.021 194 T CA -0.539 61.625 62.100 0.106 0.000 1.042 194 T CB 2.159 71.041 68.868 0.022 0.000 1.037 194 T HN 0.853 nan 8.240 nan 0.000 0.481 195 G N -0.553 108.245 108.800 -0.003 0.000 2.506 195 G HA2 0.508 4.477 3.960 0.016 0.000 0.292 195 G HA3 0.508 4.477 3.960 0.016 0.000 0.292 195 G C -1.231 173.636 174.900 -0.055 0.000 1.425 195 G CA -0.736 44.345 45.100 -0.032 0.000 0.788 195 G HN 1.009 nan 8.290 nan 0.000 0.490 196 C N -0.331 118.929 119.300 -0.067 0.000 2.349 196 C HA 1.001 5.470 4.460 0.016 0.000 0.361 196 C C 0.774 175.714 174.990 -0.084 0.000 1.189 196 C CA 0.382 59.370 59.018 -0.050 0.000 2.155 196 C CB 0.843 28.571 27.740 -0.021 0.000 2.336 196 C HN 1.274 nan 8.230 nan 0.000 0.540 197 A N 0.505 123.297 122.820 -0.046 0.000 2.539 197 A HA 0.921 5.250 4.320 0.016 0.000 0.296 197 A C -0.635 176.954 177.584 0.008 0.000 1.073 197 A CA -0.172 51.827 52.037 -0.064 0.000 0.700 197 A CB 1.388 20.340 19.000 -0.081 0.000 1.296 197 A HN 1.349 nan 8.150 nan 0.000 0.405 198 G N -0.281 108.537 108.800 0.029 0.000 2.662 198 G HA2 0.589 4.559 3.960 0.016 0.000 0.302 198 G HA3 0.589 4.559 3.960 0.016 0.000 0.302 198 G C -1.577 173.360 174.900 0.062 0.000 1.389 198 G CA -0.417 44.722 45.100 0.064 0.000 0.998 198 G HN 0.996 nan 8.290 nan 0.000 0.502 199 V N 1.045 120.991 119.914 0.052 0.000 2.448 199 V HA 0.882 5.012 4.120 0.016 0.000 0.295 199 V C 0.362 176.482 176.094 0.043 0.000 1.025 199 V CA 0.035 62.363 62.300 0.046 0.000 0.859 199 V CB 0.852 32.694 31.823 0.032 0.000 0.988 199 V HN 1.306 nan 8.190 nan 0.000 0.431 200 A N 3.275 126.122 122.820 0.046 0.000 2.529 200 A HA 0.736 5.066 4.320 0.016 0.000 0.296 200 A C 0.555 178.161 177.584 0.036 0.000 1.205 200 A CA 0.267 52.324 52.037 0.033 0.000 0.671 200 A CB 1.253 20.265 19.000 0.021 0.000 1.301 200 A HN 1.035 nan 8.150 nan 0.000 0.450 201 S N -0.415 115.301 115.700 0.027 0.000 2.548 201 S HA 0.168 4.648 4.470 0.016 0.000 0.215 201 S C 0.349 174.959 174.600 0.017 0.000 0.976 201 S CA 0.519 58.734 58.200 0.026 0.000 0.908 201 S CB -0.773 62.443 63.200 0.026 0.000 0.781 201 S HN 1.044 nan 8.310 nan 0.000 0.519 202 N N -0.442 118.266 118.700 0.013 0.000 2.853 202 N HA 0.300 5.050 4.740 0.016 0.000 0.258 202 N C -0.240 175.266 175.510 -0.005 0.000 1.444 202 N CA -0.969 52.076 53.050 -0.008 0.000 0.837 202 N CB 0.953 39.427 38.487 -0.022 0.000 1.489 202 N HN -0.190 nan 8.380 nan 0.000 0.529 203 K N 0.007 120.362 120.400 -0.075 0.000 2.032 203 K HA -0.079 4.251 4.320 0.016 0.000 0.209 203 K C 1.808 178.397 176.600 -0.017 0.000 1.048 203 K CA 1.064 57.273 56.287 -0.130 0.000 0.927 203 K CB -0.306 31.850 32.500 -0.574 0.000 0.712 203 K HN 0.433 nan 8.250 nan 0.000 0.441 204 L N 1.081 122.269 121.223 -0.059 0.000 1.970 204 L HA -0.227 4.123 4.340 0.016 0.000 0.212 204 L C 2.192 179.043 176.870 -0.032 0.000 1.071 204 L CA 1.510 56.325 54.840 -0.042 0.000 0.751 204 L CB -0.332 41.699 42.059 -0.047 0.000 0.889 204 L HN 0.144 nan 8.230 nan 0.000 0.432 205 L N 0.599 121.805 121.223 -0.028 0.000 2.012 205 L HA -0.177 4.172 4.340 0.016 0.000 0.210 205 L C 2.966 179.821 176.870 -0.025 0.000 1.073 205 L CA 2.115 56.931 54.840 -0.040 0.000 0.748 205 L CB -1.648 40.394 42.059 -0.029 0.000 0.891 205 L HN 0.347 nan 8.230 nan 0.000 0.431 206 A N -0.762 122.078 122.820 0.033 0.000 1.940 206 A HA -0.287 4.043 4.320 0.016 0.000 0.219 206 A C 2.461 180.062 177.584 0.029 0.000 1.176 206 A CA 2.166 54.249 52.037 0.077 0.000 0.631 206 A CB -0.515 18.595 19.000 0.182 0.000 0.814 206 A HN 0.462 nan 8.150 nan 0.000 0.446 207 K N -0.406 119.945 120.400 -0.081 0.000 2.116 207 K HA 0.062 4.392 4.320 0.016 0.000 0.203 207 K C 1.849 178.359 176.600 -0.150 0.000 1.052 207 K CA 0.882 56.945 56.287 -0.373 0.000 0.952 207 K CB -0.267 31.920 32.500 -0.522 0.000 0.729 207 K HN 0.445 nan 8.250 nan 0.000 0.446 208 L N 0.657 121.818 121.223 -0.103 0.000 2.046 208 L HA -0.123 4.227 4.340 0.016 0.000 0.208 208 L C 2.383 179.197 176.870 -0.092 0.000 1.077 208 L CA 0.796 55.580 54.840 -0.094 0.000 0.747 208 L CB -0.273 41.721 42.059 -0.109 0.000 0.896 208 L HN 0.102 nan 8.230 nan 0.000 0.432 209 V N -0.502 119.355 119.914 -0.094 0.000 3.306 209 V HA -0.126 4.004 4.120 0.016 0.000 0.264 209 V C 2.436 178.543 176.094 0.022 0.000 1.149 209 V CA 1.373 63.623 62.300 -0.084 0.000 1.143 209 V CB 0.060 31.822 31.823 -0.101 0.000 0.767 209 V HN 0.609 nan 8.190 nan 0.000 0.476 210 S N -0.262 115.469 115.700 0.052 0.000 2.447 210 S HA -0.009 4.471 4.470 0.016 0.000 0.233 210 S C 1.844 176.482 174.600 0.065 0.000 1.006 210 S CA 1.062 59.315 58.200 0.089 0.000 0.957 210 S CB -0.306 63.008 63.200 0.190 0.000 0.773 210 S HN 0.600 nan 8.310 nan 0.000 0.507 211 G N 0.756 109.577 108.800 0.035 0.000 2.939 211 G HA2 0.171 4.141 3.960 0.016 0.000 0.210 211 G HA3 0.171 4.141 3.960 0.016 0.000 0.210 211 G C 1.169 176.052 174.900 -0.028 0.000 1.160 211 G CA 0.358 45.466 45.100 0.013 0.000 0.770 211 G HN 0.437 nan 8.290 nan 0.000 0.543 212 V N 0.030 119.920 119.914 -0.039 0.000 2.407 212 V HA 0.026 4.156 4.120 0.016 0.000 0.248 212 V C 0.633 176.452 176.094 -0.458 0.000 1.055 212 V CA 1.042 63.234 62.300 -0.180 0.000 1.049 212 V CB -0.515 31.282 31.823 -0.043 0.000 0.662 212 V HN 0.275 nan 8.190 nan 0.000 0.455 213 F N 0.012 119.900 119.950 -0.104 0.000 2.359 213 F HA 0.434 4.962 4.527 0.002 0.000 0.369 213 F C 1.143 176.874 175.800 -0.116 0.000 1.084 213 F CA -0.590 57.292 58.000 -0.196 0.000 1.096 213 F CB 1.189 39.890 39.000 -0.497 0.000 1.335 213 F HN -0.254 nan 8.300 nan 0.000 0.457 214 K N 2.703 123.121 120.400 0.028 0.000 2.021 214 K HA 0.057 4.386 4.320 0.016 0.000 0.205 214 K C -0.812 175.754 176.600 -0.056 0.000 1.047 214 K CA 1.183 57.474 56.287 0.008 0.000 0.943 214 K CB -0.916 31.614 32.500 0.051 0.000 0.725 214 K HN 0.347 nan 8.250 nan 0.000 0.439 215 P HA -0.078 nan 4.420 nan 0.000 0.199 215 P C 0.067 177.213 177.300 -0.256 0.000 1.169 215 P CA 1.192 64.010 63.100 -0.470 0.000 0.900 215 P CB 0.047 31.356 31.700 -0.652 0.000 0.733 216 N N -0.393 118.210 118.700 -0.160 0.000 2.790 216 N HA 0.166 4.915 4.740 0.016 0.000 0.256 216 N C -1.072 174.404 175.510 -0.057 0.000 1.409 216 N CA -0.298 52.685 53.050 -0.112 0.000 0.799 216 N CB 0.170 38.575 38.487 -0.136 0.000 1.170 216 N HN 0.065 nan 8.380 nan 0.000 0.507 217 Q N 0.092 119.886 119.800 -0.010 0.000 2.565 217 Q HA 0.412 4.761 4.340 0.016 0.000 0.294 217 Q C -1.454 174.590 176.000 0.072 0.000 1.005 217 Q CA -0.967 54.871 55.803 0.058 0.000 0.771 217 Q CB 2.616 31.438 28.738 0.139 0.000 1.486 217 Q HN 0.577 nan 8.270 nan 0.000 0.422 218 Q N -0.330 119.540 119.800 0.116 0.000 2.379 218 Q HA 0.763 5.113 4.340 0.016 0.000 0.278 218 Q C -1.445 174.655 176.000 0.166 0.000 1.068 218 Q CA -0.748 55.117 55.803 0.102 0.000 0.816 218 Q CB 2.484 31.240 28.738 0.030 0.000 1.387 218 Q HN 0.478 nan 8.270 nan 0.000 0.413 219 T N 1.214 115.866 114.554 0.162 0.000 2.893 219 T HA 0.560 4.920 4.350 0.016 0.000 0.293 219 T C -1.406 173.378 174.700 0.140 0.000 1.027 219 T CA -0.693 61.534 62.100 0.211 0.000 0.988 219 T CB 1.916 70.973 68.868 0.316 0.000 1.043 219 T HN 0.517 nan 8.240 nan 0.000 0.461 220 V N 3.490 123.484 119.914 0.133 0.000 2.604 220 V HA 0.774 4.904 4.120 0.016 0.000 0.305 220 V C -1.403 174.751 176.094 0.099 0.000 1.043 220 V CA -1.039 61.311 62.300 0.082 0.000 0.888 220 V CB 1.681 33.528 31.823 0.039 0.000 0.995 220 V HN 0.775 nan 8.190 nan 0.000 0.429 221 L N 7.327 128.587 121.223 0.062 0.000 2.265 221 L HA 0.585 4.934 4.340 0.016 0.000 0.289 221 L C -0.626 176.253 176.870 0.015 0.000 1.033 221 L CA 0.105 54.981 54.840 0.059 0.000 0.814 221 L CB 1.058 43.115 42.059 -0.003 0.000 1.203 221 L HN 0.646 nan 8.230 nan 0.000 0.423 222 L N 7.208 128.425 121.223 -0.010 0.000 2.395 222 L HA 0.353 4.703 4.340 0.016 0.000 0.269 222 L C -1.214 175.663 176.870 0.011 0.000 1.133 222 L CA -1.686 53.088 54.840 -0.110 0.000 0.812 222 L CB 0.542 42.413 42.059 -0.314 0.000 1.125 222 L HN 0.484 nan 8.230 nan 0.000 0.452 223 P HA -0.198 nan 4.420 nan 0.000 0.217 223 P C 0.812 178.175 177.300 0.104 0.000 1.151 223 P CA 1.178 64.331 63.100 0.089 0.000 0.849 223 P CB 0.233 31.999 31.700 0.110 0.000 0.787 224 E N -1.095 119.181 120.200 0.126 0.000 2.401 224 E HA -0.049 4.311 4.350 0.016 0.000 0.199 224 E C 1.163 177.839 176.600 0.125 0.000 1.023 224 E CA 0.893 57.366 56.400 0.123 0.000 0.859 224 E CB -0.652 29.126 29.700 0.130 0.000 0.780 224 E HN 0.178 nan 8.360 nan 0.000 0.523 225 S N -1.016 114.765 115.700 0.135 0.000 2.650 225 S HA 0.051 4.531 4.470 0.016 0.000 0.240 225 S C 1.320 176.050 174.600 0.216 0.000 1.007 225 S CA -0.399 57.922 58.200 0.202 0.000 0.984 225 S CB -0.006 63.342 63.200 0.245 0.000 0.910 225 S HN 0.490 nan 8.310 nan 0.000 0.509 226 C N 2.138 121.517 119.300 0.132 0.000 2.413 226 C HA -0.140 4.330 4.460 0.016 0.000 0.277 226 C C 2.648 177.692 174.990 0.089 0.000 1.228 226 C CA 1.307 60.373 59.018 0.080 0.000 1.731 226 C CB -0.797 26.980 27.740 0.061 0.000 2.042 226 C HN 0.477 nan 8.230 nan 0.000 0.468 227 Q N -0.172 119.709 119.800 0.136 0.000 2.124 227 Q HA -0.178 4.171 4.340 0.016 0.000 0.202 227 Q C 2.127 178.254 176.000 0.212 0.000 0.977 227 Q CA 1.837 57.727 55.803 0.144 0.000 0.850 227 Q CB -1.037 27.838 28.738 0.229 0.000 0.901 227 Q HN 0.830 nan 8.270 nan 0.000 0.429 228 H N 0.799 119.979 119.070 0.183 0.000 2.319 228 H HA -0.076 4.490 4.556 0.017 0.000 0.299 228 H C 2.097 177.552 175.328 0.212 0.000 1.092 228 H CA 1.244 57.423 56.048 0.218 0.000 1.302 228 H CB -0.227 29.674 29.762 0.232 0.000 1.373 228 H HN 0.197 nan 8.280 nan 0.000 0.497 229 L N 0.033 121.453 121.223 0.329 0.000 1.989 229 L HA -0.201 4.149 4.340 0.016 0.000 0.211 229 L C 2.743 179.588 176.870 -0.041 0.000 1.071 229 L CA 1.489 56.336 54.840 0.012 0.000 0.749 229 L CB -0.404 41.470 42.059 -0.308 0.000 0.890 229 L HN 0.226 nan 8.230 nan 0.000 0.431 230 I N -0.568 119.949 120.570 -0.088 0.000 2.286 230 I HA -0.323 3.857 4.170 0.016 0.000 0.248 230 I C 2.382 178.377 176.117 -0.203 0.000 1.115 230 I CA 1.565 62.753 61.300 -0.186 0.000 1.392 230 I CB -0.400 37.437 38.000 -0.271 0.000 1.065 230 I HN 0.299 nan 8.210 nan 0.000 0.418 231 H N -0.781 118.246 119.070 -0.071 0.000 2.551 231 H HA 0.140 4.705 4.556 0.015 0.000 0.266 231 H C 2.360 177.610 175.328 -0.130 0.000 0.977 231 H CA 1.004 56.988 56.048 -0.107 0.000 1.163 231 H CB -0.102 29.591 29.762 -0.115 0.000 1.381 231 H HN 0.426 nan 8.280 nan 0.000 0.581 232 S N 0.296 115.988 115.700 -0.013 0.000 2.481 232 S HA 0.003 4.483 4.470 0.016 0.000 0.231 232 S C 1.078 175.657 174.600 -0.036 0.000 0.996 232 S CA -0.124 58.055 58.200 -0.035 0.000 0.942 232 S CB -0.465 62.763 63.200 0.047 0.000 0.768 232 S HN 0.145 nan 8.310 nan 0.000 0.520 233 L N 2.276 123.474 121.223 -0.042 0.000 2.483 233 L HA 0.191 4.541 4.340 0.016 0.000 0.276 233 L C 1.198 178.011 176.870 -0.094 0.000 1.213 233 L CA -0.394 54.414 54.840 -0.053 0.000 0.843 233 L CB 0.051 42.079 42.059 -0.052 0.000 1.107 233 L HN 0.204 nan 8.230 nan 0.000 0.487 234 N N 0.031 118.631 118.700 -0.165 0.000 2.368 234 N HA 0.070 4.820 4.740 0.016 0.000 0.178 234 N C -0.133 175.091 175.510 -0.477 0.000 1.076 234 N CA 0.467 53.293 53.050 -0.372 0.000 0.889 234 N CB 0.502 38.641 38.487 -0.580 0.000 1.040 234 N HN 0.596 nan 8.380 nan 0.000 0.463 235 H N -0.129 118.922 119.070 -0.031 0.000 2.806 235 H HA 0.256 4.821 4.556 0.016 0.000 0.367 235 H C 1.255 176.558 175.328 -0.042 0.000 1.136 235 H CA -0.537 55.491 56.048 -0.034 0.000 1.178 235 H CB 2.188 31.934 29.762 -0.026 0.000 1.718 235 H HN -0.173 nan 8.280 nan 0.000 0.540 236 I N -1.265 119.343 120.570 0.064 0.000 2.756 236 I HA -0.129 4.051 4.170 0.016 0.000 0.262 236 I C 1.840 177.962 176.117 0.009 0.000 1.225 236 I CA 0.877 62.180 61.300 0.005 0.000 1.472 236 I CB -0.361 37.620 38.000 -0.033 0.000 1.094 236 I HN 0.306 nan 8.210 nan 0.000 0.454 237 K N 1.884 122.301 120.400 0.029 0.000 2.442 237 K HA -0.157 4.173 4.320 0.016 0.000 0.199 237 K C 1.426 178.032 176.600 0.010 0.000 1.044 237 K CA 1.214 57.507 56.287 0.010 0.000 0.941 237 K CB -0.007 32.490 32.500 -0.006 0.000 0.759 237 K HN 0.579 nan 8.250 nan 0.000 0.472 238 E N -0.167 120.051 120.200 0.030 0.000 2.442 238 E HA 0.063 4.423 4.350 0.016 0.000 0.195 238 E C 0.040 176.635 176.600 -0.009 0.000 1.030 238 E CA -0.121 56.292 56.400 0.022 0.000 0.869 238 E CB 0.283 30.015 29.700 0.053 0.000 0.857 238 E HN 0.212 nan 8.360 nan 0.000 0.505 239 I N 3.250 123.809 120.570 -0.017 0.000 2.436 239 I HA 0.052 4.232 4.170 0.016 0.000 0.289 239 I C -2.229 173.873 176.117 -0.025 0.000 1.083 239 I CA -2.064 59.217 61.300 -0.031 0.000 1.372 239 I CB 0.392 38.366 38.000 -0.042 0.000 1.408 239 I HN -0.282 nan 8.210 nan 0.000 0.516 240 P HA -0.016 nan 4.420 nan 0.000 0.256 240 P C 0.829 178.117 177.300 -0.019 0.000 1.173 240 P CA 0.864 63.953 63.100 -0.019 0.000 0.768 240 P CB 0.481 32.169 31.700 -0.019 0.000 0.758 241 G N 3.320 112.113 108.800 -0.013 0.000 2.391 241 G HA2 -0.178 3.792 3.960 0.016 0.000 0.204 241 G HA3 -0.178 3.792 3.960 0.016 0.000 0.204 241 G C 0.046 174.939 174.900 -0.012 0.000 1.012 241 G CA -0.496 44.596 45.100 -0.014 0.000 0.651 241 G HN 0.479 nan 8.290 nan 0.000 0.494 242 I N 2.718 123.280 120.570 -0.014 0.000 2.297 242 I HA 0.565 4.745 4.170 0.016 0.000 0.291 242 I C 1.074 177.189 176.117 -0.004 0.000 1.033 242 I CA -0.013 61.278 61.300 -0.015 0.000 1.253 242 I CB 1.073 39.058 38.000 -0.024 0.000 1.396 242 I HN 0.253 nan 8.210 nan 0.000 0.476 243 G N 3.346 112.149 108.800 0.006 0.000 2.887 243 G HA2 0.154 4.124 3.960 0.016 0.000 0.277 243 G HA3 0.154 4.124 3.960 0.016 0.000 0.277 243 G C 0.250 175.190 174.900 0.067 0.000 1.346 243 G CA -0.334 44.787 45.100 0.035 0.000 1.058 243 G HN 0.542 nan 8.290 nan 0.000 0.535 244 Y N 0.565 120.840 120.300 -0.043 0.000 2.133 244 Y HA -0.319 4.240 4.550 0.016 0.000 0.279 244 Y C 2.929 178.805 175.900 -0.040 0.000 1.209 244 Y CA 3.570 61.643 58.100 -0.045 0.000 1.152 244 Y CB -0.385 38.050 38.460 -0.042 0.000 0.961 244 Y HN 0.557 nan 8.280 nan 0.000 0.512 245 K N -0.937 119.422 120.400 -0.069 0.000 2.056 245 K HA -0.022 4.308 4.320 0.016 0.000 0.205 245 K C 2.263 178.782 176.600 -0.135 0.000 1.035 245 K CA 1.505 57.688 56.287 -0.174 0.000 0.955 245 K CB -1.742 30.705 32.500 -0.088 0.000 0.769 245 K HN 0.425 nan 8.250 nan 0.000 0.447 246 T N 0.286 114.793 114.554 -0.077 0.000 2.737 246 T HA -0.140 4.220 4.350 0.016 0.000 0.269 246 T C 2.071 176.717 174.700 -0.089 0.000 1.040 246 T CA 2.507 64.563 62.100 -0.074 0.000 1.142 246 T CB -0.655 68.184 68.868 -0.048 0.000 0.861 246 T HN 0.595 nan 8.240 nan 0.000 0.456 247 A N 2.026 124.799 122.820 -0.078 0.000 1.873 247 A HA -0.138 4.192 4.320 0.016 0.000 0.218 247 A C 2.433 179.951 177.584 -0.110 0.000 1.193 247 A CA 1.997 53.988 52.037 -0.076 0.000 0.629 247 A CB -0.659 18.319 19.000 -0.037 0.000 0.826 247 A HN 0.471 nan 8.150 nan 0.000 0.447 248 K N -0.219 120.081 120.400 -0.166 0.000 2.063 248 K HA -0.160 4.170 4.320 0.016 0.000 0.208 248 K C 2.138 178.652 176.600 -0.143 0.000 1.048 248 K CA 1.562 57.739 56.287 -0.183 0.000 0.928 248 K CB -1.258 31.063 32.500 -0.298 0.000 0.713 248 K HN 0.660 nan 8.250 nan 0.000 0.442 249 C N 0.870 120.088 119.300 -0.137 0.000 2.446 249 C HA -0.013 4.457 4.460 0.016 0.000 0.277 249 C C 2.857 177.770 174.990 -0.129 0.000 1.275 249 C CA 0.203 59.152 59.018 -0.115 0.000 1.727 249 C CB -1.054 26.627 27.740 -0.098 0.000 2.010 249 C HN 0.366 nan 8.230 nan 0.000 0.486 250 L N 0.850 121.987 121.223 -0.142 0.000 2.079 250 L HA -0.197 4.152 4.340 0.016 0.000 0.210 250 L C 2.698 179.453 176.870 -0.193 0.000 1.081 250 L CA 1.634 56.358 54.840 -0.193 0.000 0.752 250 L CB -0.630 41.328 42.059 -0.168 0.000 0.896 250 L HN 0.483 nan 8.230 nan 0.000 0.433 251 E N -0.015 120.105 120.200 -0.133 0.000 2.051 251 E HA -0.220 4.140 4.350 0.016 0.000 0.192 251 E C 2.284 178.827 176.600 -0.096 0.000 0.991 251 E CA 1.113 57.451 56.400 -0.103 0.000 0.799 251 E CB -0.260 29.395 29.700 -0.075 0.000 0.748 251 E HN 0.498 nan 8.360 nan 0.000 0.449 252 A N 0.998 123.762 122.820 -0.092 0.000 2.032 252 A HA -0.165 4.165 4.320 0.016 0.000 0.221 252 A C 1.928 179.473 177.584 -0.065 0.000 1.165 252 A CA 1.185 53.181 52.037 -0.068 0.000 0.645 252 A CB -0.425 18.537 19.000 -0.064 0.000 0.807 252 A HN 0.124 nan 8.150 nan 0.000 0.453 253 L N -1.115 120.040 121.223 -0.113 0.000 2.629 253 L HA 0.308 4.658 4.340 0.016 0.000 0.230 253 L C 1.646 178.457 176.870 -0.099 0.000 1.151 253 L CA 0.808 55.581 54.840 -0.112 0.000 0.924 253 L CB -0.059 41.852 42.059 -0.248 0.000 1.137 253 L HN 0.504 nan 8.230 nan 0.000 0.457 254 G N 0.226 108.979 108.800 -0.079 0.000 2.184 254 G HA2 -0.312 3.658 3.960 0.016 0.000 0.264 254 G HA3 -0.312 3.658 3.960 0.016 0.000 0.264 254 G C 0.395 175.246 174.900 -0.083 0.000 0.975 254 G CA 0.082 45.155 45.100 -0.045 0.000 0.642 254 G HN 0.338 nan 8.290 nan 0.000 0.536 255 I N 1.616 122.067 120.570 -0.198 0.000 2.294 255 I HA 0.252 4.431 4.170 0.016 0.000 0.295 255 I C 0.951 176.997 176.117 -0.119 0.000 1.098 255 I CA -0.507 60.673 61.300 -0.201 0.000 1.277 255 I CB 0.543 38.322 38.000 -0.368 0.000 1.434 255 I HN 0.040 nan 8.210 nan 0.000 0.498 256 N N 2.849 121.509 118.700 -0.067 0.000 2.564 256 N HA 0.029 4.779 4.740 0.016 0.000 0.202 256 N C 0.677 176.167 175.510 -0.034 0.000 1.052 256 N CA 0.314 53.340 53.050 -0.040 0.000 0.872 256 N CB 0.415 38.888 38.487 -0.023 0.000 1.303 256 N HN 0.594 nan 8.380 nan 0.000 0.440 257 S N 0.025 115.703 115.700 -0.037 0.000 2.672 257 S HA 0.338 4.818 4.470 0.016 0.000 0.276 257 S C 1.565 176.142 174.600 -0.038 0.000 1.207 257 S CA -0.711 57.468 58.200 -0.035 0.000 1.002 257 S CB 1.810 64.994 63.200 -0.026 0.000 0.998 257 S HN -0.123 nan 8.310 nan 0.000 0.542 258 V N 1.479 121.373 119.914 -0.034 0.000 2.469 258 V HA -0.163 3.967 4.120 0.016 0.000 0.251 258 V C 2.858 178.905 176.094 -0.078 0.000 1.064 258 V CA 2.283 64.534 62.300 -0.081 0.000 1.066 258 V CB -1.054 30.695 31.823 -0.124 0.000 0.667 258 V HN 0.933 nan 8.190 nan 0.000 0.461 259 R N -0.256 120.266 120.500 0.036 0.000 2.092 259 R HA -0.143 4.207 4.340 0.016 0.000 0.231 259 R C 2.061 178.357 176.300 -0.007 0.000 1.119 259 R CA 1.570 57.701 56.100 0.052 0.000 0.970 259 R CB -0.229 30.109 30.300 0.064 0.000 0.864 259 R HN 0.520 nan 8.270 nan 0.000 0.440 260 D N 0.774 121.172 120.400 -0.003 0.000 2.104 260 D HA -0.200 4.450 4.640 0.016 0.000 0.194 260 D C 1.831 178.154 176.300 0.040 0.000 0.994 260 D CA 1.028 55.044 54.000 0.027 0.000 0.830 260 D CB -0.222 40.578 40.800 -0.001 0.000 0.959 260 D HN 0.169 nan 8.370 nan 0.000 0.452 261 L N 1.184 122.385 121.223 -0.037 0.000 2.046 261 L HA -0.163 4.186 4.340 0.016 0.000 0.208 261 L C 2.189 179.029 176.870 -0.049 0.000 1.077 261 L CA 1.603 56.417 54.840 -0.043 0.000 0.747 261 L CB -0.685 41.315 42.059 -0.099 0.000 0.896 261 L HN -0.004 nan 8.230 nan 0.000 0.432 262 Q N -0.723 118.950 119.800 -0.211 0.000 2.029 262 Q HA -0.250 4.100 4.340 0.016 0.000 0.209 262 Q C 1.841 177.811 176.000 -0.050 0.000 0.999 262 Q CA 2.856 58.387 55.803 -0.452 0.000 0.857 262 Q CB -0.522 27.842 28.738 -0.624 0.000 0.926 262 Q HN 0.753 nan 8.270 nan 0.000 0.415 263 T N -2.378 112.196 114.554 0.034 0.000 3.100 263 T HA 0.053 4.413 4.350 0.016 0.000 0.253 263 T C 0.419 175.195 174.700 0.128 0.000 1.118 263 T CA -0.334 61.828 62.100 0.103 0.000 1.058 263 T CB -0.172 68.741 68.868 0.074 0.000 0.953 263 T HN 0.049 nan 8.240 nan 0.000 0.515 264 F N 3.148 123.105 119.950 0.011 0.000 2.506 264 F HA 0.414 4.950 4.527 0.016 0.000 0.351 264 F C 0.896 176.714 175.800 0.029 0.000 1.136 264 F CA -0.816 57.191 58.000 0.012 0.000 1.298 264 F CB 0.778 39.777 39.000 -0.002 0.000 1.145 264 F HN 0.045 nan 8.300 nan 0.000 0.593 265 S N 6.221 121.514 115.700 -0.679 0.000 2.546 265 S HA 0.099 4.579 4.470 0.016 0.000 0.290 265 S C -1.592 172.961 174.600 -0.078 0.000 1.262 265 S CA -1.055 56.931 58.200 -0.356 0.000 1.083 265 S CB 0.590 63.526 63.200 -0.439 0.000 0.859 265 S HN 0.480 nan 8.310 nan 0.000 0.495 266 P HA -0.102 nan 4.420 nan 0.000 0.215 266 P C 1.291 178.617 177.300 0.043 0.000 1.153 266 P CA 1.091 64.225 63.100 0.057 0.000 0.853 266 P CB 0.139 31.867 31.700 0.046 0.000 0.788 267 K N -0.345 120.057 120.400 0.003 0.000 2.057 267 K HA -0.068 4.262 4.320 0.016 0.000 0.207 267 K C 2.111 178.726 176.600 0.025 0.000 1.049 267 K CA 1.286 57.576 56.287 0.006 0.000 0.931 267 K CB -1.134 31.357 32.500 -0.015 0.000 0.714 267 K HN 0.286 nan 8.250 nan 0.000 0.440 268 I N 0.585 121.162 120.570 0.011 0.000 2.315 268 I HA -0.221 3.959 4.170 0.016 0.000 0.248 268 I C 2.322 178.553 176.117 0.189 0.000 1.117 268 I CA 0.551 61.894 61.300 0.072 0.000 1.404 268 I CB -0.244 37.768 38.000 0.020 0.000 1.071 268 I HN -0.016 nan 8.210 nan 0.000 0.419 269 L N 0.944 122.322 121.223 0.257 0.000 2.072 269 L HA -0.138 4.212 4.340 0.016 0.000 0.205 269 L C 2.414 179.351 176.870 0.112 0.000 1.079 269 L CA 1.754 56.726 54.840 0.220 0.000 0.752 269 L CB -0.600 41.612 42.059 0.254 0.000 0.906 269 L HN 0.153 nan 8.230 nan 0.000 0.436 270 E N -0.055 120.199 120.200 0.090 0.000 2.070 270 E HA -0.272 4.088 4.350 0.016 0.000 0.197 270 E C 1.497 178.124 176.600 0.046 0.000 1.004 270 E CA 1.914 58.347 56.400 0.055 0.000 0.805 270 E CB -0.071 29.654 29.700 0.041 0.000 0.744 270 E HN 0.444 nan 8.360 nan 0.000 0.451 271 K N 0.824 121.254 120.400 0.050 0.000 2.745 271 K HA 0.075 4.405 4.320 0.016 0.000 0.223 271 K C 0.795 177.417 176.600 0.038 0.000 1.057 271 K CA 0.832 57.141 56.287 0.038 0.000 1.217 271 K CB 0.075 32.594 32.500 0.032 0.000 0.993 271 K HN 0.218 nan 8.250 nan 0.000 0.478 272 E N -1.431 118.791 120.200 0.038 0.000 2.581 272 E HA 0.258 4.617 4.350 0.016 0.000 0.195 272 E C 0.737 177.345 176.600 0.013 0.000 0.936 272 E CA 0.187 56.604 56.400 0.029 0.000 1.387 272 E CB 0.388 30.118 29.700 0.050 0.000 1.424 272 E HN 0.310 nan 8.360 nan 0.000 0.742 273 L N -0.539 120.693 121.223 0.015 0.000 3.076 273 L HA 0.563 4.912 4.340 0.016 0.000 0.271 273 L C 0.590 177.464 176.870 0.007 0.000 1.152 273 L CA 0.102 54.944 54.840 0.003 0.000 0.996 273 L CB 1.555 43.613 42.059 -0.001 0.000 1.453 273 L HN 0.196 nan 8.230 nan 0.000 0.571 274 G N 0.651 109.459 108.800 0.014 0.000 2.697 274 G HA2 -0.194 3.776 3.960 0.016 0.000 0.686 274 G HA3 -0.194 3.776 3.960 0.016 0.000 0.686 274 G C 0.176 175.087 174.900 0.018 0.000 1.179 274 G CA -0.222 44.887 45.100 0.014 0.000 0.765 274 G HN 0.034 nan 8.290 nan 0.000 0.649 275 I N 0.720 121.300 120.570 0.018 0.000 2.381 275 I HA -0.199 3.981 4.170 0.016 0.000 0.255 275 I C 2.609 178.737 176.117 0.017 0.000 1.140 275 I CA 2.668 63.980 61.300 0.019 0.000 1.404 275 I CB 0.009 38.018 38.000 0.015 0.000 1.075 275 I HN 0.720 nan 8.210 nan 0.000 0.433 276 S N -0.522 115.185 115.700 0.012 0.000 2.325 276 S HA -0.129 4.350 4.470 0.016 0.000 0.214 276 S C 2.004 176.610 174.600 0.009 0.000 1.031 276 S CA 1.476 59.681 58.200 0.009 0.000 0.972 276 S CB -0.394 62.809 63.200 0.006 0.000 0.908 276 S HN 0.286 nan 8.310 nan 0.000 0.453 277 V N 2.163 122.081 119.914 0.007 0.000 2.380 277 V HA -0.192 3.938 4.120 0.016 0.000 0.251 277 V C 2.722 178.823 176.094 0.011 0.000 1.063 277 V CA 2.062 64.365 62.300 0.004 0.000 1.055 277 V CB -1.147 30.675 31.823 -0.001 0.000 0.657 277 V HN 0.640 nan 8.190 nan 0.000 0.455 278 A N -1.647 121.186 122.820 0.020 0.000 1.984 278 A HA -0.113 4.217 4.320 0.016 0.000 0.214 278 A C 2.161 179.773 177.584 0.045 0.000 1.173 278 A CA 1.129 53.187 52.037 0.035 0.000 0.673 278 A CB -0.287 18.742 19.000 0.049 0.000 0.830 278 A HN 0.533 nan 8.150 nan 0.000 0.453 279 Q N -0.560 119.263 119.800 0.038 0.000 2.311 279 Q HA -0.047 4.303 4.340 0.016 0.000 0.203 279 Q C 2.147 178.173 176.000 0.044 0.000 0.954 279 Q CA 0.902 56.731 55.803 0.044 0.000 0.885 279 Q CB 0.008 28.765 28.738 0.031 0.000 0.963 279 Q HN 0.680 nan 8.270 nan 0.000 0.471 280 R N 0.718 121.236 120.500 0.030 0.000 2.062 280 R HA -0.077 4.272 4.340 0.016 0.000 0.226 280 R C 2.330 178.647 176.300 0.030 0.000 1.125 280 R CA 1.455 57.569 56.100 0.023 0.000 0.966 280 R CB -0.373 29.932 30.300 0.008 0.000 0.861 280 R HN 0.441 nan 8.270 nan 0.000 0.433 281 I N -1.243 119.341 120.570 0.023 0.000 2.614 281 I HA -0.130 4.050 4.170 0.016 0.000 0.258 281 I C 2.181 178.317 176.117 0.032 0.000 1.189 281 I CA 1.219 62.528 61.300 0.014 0.000 1.462 281 I CB -0.437 37.560 38.000 -0.006 0.000 1.092 281 I HN 0.309 nan 8.210 nan 0.000 0.442 282 Q N 1.412 121.253 119.800 0.069 0.000 2.079 282 Q HA -0.159 4.191 4.340 0.016 0.000 0.200 282 Q C 2.117 178.257 176.000 0.233 0.000 0.974 282 Q CA 1.289 57.166 55.803 0.125 0.000 0.840 282 Q CB 0.144 28.981 28.738 0.165 0.000 0.898 282 Q HN 0.364 nan 8.270 nan 0.000 0.430 283 K N 0.523 121.036 120.400 0.187 0.000 2.032 283 K HA -0.137 4.193 4.320 0.016 0.000 0.209 283 K C 2.066 178.768 176.600 0.169 0.000 1.048 283 K CA 1.032 57.438 56.287 0.198 0.000 0.927 283 K CB -0.592 31.958 32.500 0.084 0.000 0.712 283 K HN 0.308 nan 8.250 nan 0.000 0.441 284 L N 1.531 122.801 121.223 0.078 0.000 2.081 284 L HA -0.214 4.136 4.340 0.016 0.000 0.212 284 L C 2.451 179.318 176.870 -0.006 0.000 1.080 284 L CA 1.710 56.566 54.840 0.027 0.000 0.754 284 L CB -0.781 41.275 42.059 -0.005 0.000 0.893 284 L HN 0.240 nan 8.230 nan 0.000 0.433 285 S N -0.800 114.877 115.700 -0.039 0.000 2.474 285 S HA -0.117 4.363 4.470 0.016 0.000 0.235 285 S C 1.486 175.892 174.600 -0.323 0.000 0.997 285 S CA 0.842 58.923 58.200 -0.199 0.000 0.949 285 S CB -0.476 62.557 63.200 -0.278 0.000 0.766 285 S HN 0.396 nan 8.310 nan 0.000 0.517 286 F N 1.236 121.147 119.950 -0.064 0.000 2.695 286 F HA 0.434 4.971 4.527 0.016 0.000 0.303 286 F C 1.922 177.681 175.800 -0.069 0.000 1.091 286 F CA 0.159 58.120 58.000 -0.064 0.000 1.300 286 F CB 0.498 39.482 39.000 -0.027 0.000 1.071 286 F HN 0.389 nan 8.300 nan 0.000 0.578 287 G N 0.699 109.550 108.800 0.085 0.000 2.157 287 G HA2 -0.265 3.705 3.960 0.016 0.000 0.239 287 G HA3 -0.265 3.705 3.960 0.016 0.000 0.239 287 G C -0.002 174.925 174.900 0.044 0.000 0.982 287 G CA -0.368 44.752 45.100 0.034 0.000 0.650 287 G HN 0.357 nan 8.290 nan 0.000 0.527 288 E N 0.510 120.757 120.200 0.077 0.000 2.197 288 E HA 0.544 4.904 4.350 0.016 0.000 0.281 288 E C -0.932 175.681 176.600 0.022 0.000 0.995 288 E CA -0.447 55.981 56.400 0.046 0.000 0.808 288 E CB 1.291 31.020 29.700 0.049 0.000 1.093 288 E HN 0.214 nan 8.360 nan 0.000 0.394 289 D N 2.336 122.734 120.400 -0.003 0.000 2.548 289 D HA 0.061 4.710 4.640 0.016 0.000 0.214 289 D C -0.610 175.670 176.300 -0.033 0.000 1.345 289 D CA -0.570 53.417 54.000 -0.022 0.000 0.945 289 D CB 0.515 41.292 40.800 -0.038 0.000 1.499 289 D HN 0.378 nan 8.370 nan 0.000 0.579 290 N N 1.303 119.983 118.700 -0.033 0.000 2.280 290 N HA 0.043 4.793 4.740 0.016 0.000 0.192 290 N C -0.264 175.218 175.510 -0.047 0.000 1.109 290 N CA -0.247 52.783 53.050 -0.034 0.000 0.855 290 N CB 0.161 38.634 38.487 -0.023 0.000 0.974 290 N HN 0.223 nan 8.380 nan 0.000 0.482 291 S N 1.071 116.733 115.700 -0.064 0.000 2.537 291 S HA 0.268 4.748 4.470 0.016 0.000 0.286 291 S C -2.160 172.382 174.600 -0.096 0.000 1.299 291 S CA -1.033 57.120 58.200 -0.079 0.000 1.067 291 S CB 0.531 63.671 63.200 -0.099 0.000 0.864 291 S HN 0.236 nan 8.310 nan 0.000 0.494 292 P HA 0.287 nan 4.420 nan 0.000 0.278 292 P C -0.669 176.575 177.300 -0.094 0.000 1.258 292 P CA -0.797 62.263 63.100 -0.066 0.000 0.811 292 P CB 0.700 32.377 31.700 -0.037 0.000 1.063 293 V N 2.962 122.832 119.914 -0.074 0.000 2.439 293 V HA 0.048 4.178 4.120 0.016 0.000 0.271 293 V C 0.823 176.906 176.094 -0.019 0.000 1.040 293 V CA 0.105 62.369 62.300 -0.061 0.000 1.002 293 V CB -0.280 31.548 31.823 0.007 0.000 1.000 293 V HN 0.351 nan 8.190 nan 0.000 0.477 294 I N 5.161 125.722 120.570 -0.016 0.000 2.428 294 I HA 0.278 4.458 4.170 0.016 0.000 0.296 294 I C 0.257 176.395 176.117 0.035 0.000 0.985 294 I CA -0.702 60.602 61.300 0.008 0.000 1.260 294 I CB 1.715 39.716 38.000 0.002 0.000 1.389 294 I HN 0.462 nan 8.210 nan 0.000 0.484 295 L N 5.364 126.608 121.223 0.036 0.000 2.638 295 L HA 0.011 4.360 4.340 0.016 0.000 0.273 295 L C 1.295 178.195 176.870 0.051 0.000 1.147 295 L CA 0.343 55.211 54.840 0.047 0.000 0.941 295 L CB 0.757 42.841 42.059 0.041 0.000 1.251 295 L HN 0.725 nan 8.230 nan 0.000 0.479 296 S N 3.646 119.385 115.700 0.065 0.000 2.387 296 S HA 0.024 4.504 4.470 0.016 0.000 0.226 296 S C 1.172 175.815 174.600 0.071 0.000 1.026 296 S CA 0.632 58.874 58.200 0.070 0.000 0.972 296 S CB -0.199 63.051 63.200 0.084 0.000 0.814 296 S HN 1.095 nan 8.310 nan 0.000 0.477 297 G N 1.688 110.534 108.800 0.076 0.000 2.578 297 G HA2 -0.248 3.722 3.960 0.016 0.000 0.275 297 G HA3 -0.248 3.722 3.960 0.016 0.000 0.275 297 G C -2.748 172.193 174.900 0.067 0.000 1.271 297 G CA -0.411 44.728 45.100 0.066 0.000 0.941 297 G HN 0.388 nan 8.290 nan 0.000 0.564 298 P HA 0.403 nan 4.420 nan 0.000 0.274 298 P C -2.156 175.129 177.300 -0.024 0.000 1.237 298 P CA -0.892 62.187 63.100 -0.035 0.000 0.793 298 P CB 0.205 31.893 31.700 -0.020 0.000 0.977 299 P HA 0.055 nan 4.420 nan 0.000 0.269 299 P C 0.263 177.522 177.300 -0.069 0.000 1.215 299 P CA 0.186 63.205 63.100 -0.135 0.000 0.780 299 P CB 0.364 31.775 31.700 -0.481 0.000 0.898 300 Q N -0.298 119.490 119.800 -0.021 0.000 2.282 300 Q HA 0.183 4.532 4.340 0.016 0.000 0.206 300 Q C 0.016 176.065 176.000 0.081 0.000 0.878 300 Q CA 0.335 56.165 55.803 0.044 0.000 0.944 300 Q CB 0.122 28.888 28.738 0.047 0.000 1.100 300 Q HN 0.610 nan 8.270 nan 0.000 0.509 301 S N -0.709 115.006 115.700 0.025 0.000 2.597 301 S HA 0.691 5.171 4.470 0.016 0.000 0.274 301 S C -1.227 173.386 174.600 0.023 0.000 1.132 301 S CA -0.896 57.397 58.200 0.154 0.000 0.835 301 S CB 0.701 63.984 63.200 0.138 0.000 1.092 301 S HN 0.022 nan 8.310 nan 0.000 0.457 302 F N 1.590 121.648 119.950 0.179 0.000 2.562 302 F HA 0.771 5.308 4.527 0.017 0.000 0.319 302 F C 0.362 176.283 175.800 0.203 0.000 1.154 302 F CA -0.203 57.911 58.000 0.191 0.000 0.931 302 F CB 2.355 41.469 39.000 0.189 0.000 1.198 302 F HN 0.955 nan 8.300 nan 0.000 0.444 303 S N 2.091 117.981 115.700 0.318 0.000 2.595 303 S HA 0.828 5.308 4.470 0.016 0.000 0.281 303 S C -1.286 173.426 174.600 0.187 0.000 1.117 303 S CA -0.874 57.459 58.200 0.223 0.000 0.873 303 S CB 2.898 66.180 63.200 0.137 0.000 1.108 303 S HN 0.503 nan 8.310 nan 0.000 0.477 304 E N 0.272 120.554 120.200 0.137 0.000 2.359 304 E HA 0.620 4.979 4.350 0.016 0.000 0.266 304 E C -0.937 175.702 176.600 0.065 0.000 0.920 304 E CA -0.648 55.817 56.400 0.109 0.000 0.788 304 E CB 2.525 32.289 29.700 0.106 0.000 1.279 304 E HN 0.818 nan 8.360 nan 0.000 0.438 305 E N 0.422 120.651 120.200 0.049 0.000 2.445 305 E HA 0.369 4.728 4.350 0.016 0.000 0.279 305 E C -1.904 174.703 176.600 0.011 0.000 1.018 305 E CA -0.500 55.910 56.400 0.017 0.000 0.816 305 E CB 2.130 31.832 29.700 0.004 0.000 1.356 305 E HN 0.262 nan 8.360 nan 0.000 0.462 306 D N 0.097 120.477 120.400 -0.033 0.000 2.812 306 D HA 0.293 4.943 4.640 0.016 0.000 0.210 306 D C -1.643 174.491 176.300 -0.276 0.000 1.260 306 D CA -0.237 53.736 54.000 -0.045 0.000 0.817 306 D CB 2.280 43.144 40.800 0.106 0.000 1.694 306 D HN 0.276 nan 8.370 nan 0.000 0.530 307 S N 0.951 116.471 115.700 -0.299 0.000 2.718 307 S HA 0.961 5.441 4.470 0.016 0.000 0.300 307 S C -1.135 173.207 174.600 -0.429 0.000 1.117 307 S CA -0.403 57.477 58.200 -0.534 0.000 1.002 307 S CB 0.761 63.820 63.200 -0.235 0.000 1.092 307 S HN 0.345 nan 8.310 nan 0.000 0.542 308 F N -0.608 119.346 119.950 0.007 0.000 2.625 308 F HA 0.402 4.939 4.527 0.017 0.000 0.311 308 F C -1.459 174.347 175.800 0.009 0.000 0.999 308 F CA -1.226 56.778 58.000 0.007 0.000 1.056 308 F CB -0.020 38.984 39.000 0.008 0.000 1.311 308 F HN 0.127 nan 8.300 nan 0.000 0.548 309 K N 2.698 123.232 120.400 0.223 0.000 2.263 309 K HA 0.565 4.895 4.320 0.016 0.000 0.272 309 K C 0.642 177.340 176.600 0.164 0.000 1.033 309 K CA 0.175 56.544 56.287 0.137 0.000 0.884 309 K CB 1.315 33.852 32.500 0.063 0.000 1.107 309 K HN 1.107 nan 8.250 nan 0.000 0.460 310 K N 1.134 121.643 120.400 0.182 0.000 2.971 310 K HA -0.257 4.072 4.320 0.016 0.000 0.247 310 K C 1.139 177.822 176.600 0.138 0.000 0.885 310 K CA 1.775 58.164 56.287 0.169 0.000 0.651 310 K CB -2.803 29.753 32.500 0.092 0.000 1.321 310 K HN 0.799 nan 8.250 nan 0.000 0.484 311 C N 0.014 119.429 119.300 0.191 0.000 2.443 311 C HA 0.089 4.559 4.460 0.016 0.000 0.290 311 C C 1.822 176.670 174.990 -0.237 0.000 1.476 311 C CA 0.607 59.613 59.018 -0.020 0.000 1.772 311 C CB -0.771 26.938 27.740 -0.052 0.000 1.714 311 C HN 0.793 nan 8.230 nan 0.000 0.562 312 S N 0.859 116.449 115.700 -0.182 0.000 3.036 312 S HA 0.222 4.702 4.470 0.016 0.000 0.301 312 S C 1.398 175.980 174.600 -0.030 0.000 1.205 312 S CA 0.288 58.372 58.200 -0.192 0.000 0.999 312 S CB 0.096 63.259 63.200 -0.060 0.000 1.337 312 S HN 0.714 nan 8.310 nan 0.000 0.515 313 S N 4.550 120.223 115.700 -0.045 0.000 2.433 313 S HA -0.240 4.240 4.470 0.016 0.000 0.283 313 S C 0.604 175.217 174.600 0.023 0.000 1.059 313 S CA 2.125 60.320 58.200 -0.009 0.000 1.483 313 S CB -0.402 62.787 63.200 -0.017 0.000 1.307 313 S HN 0.800 nan 8.310 nan 0.000 0.447 314 E N -1.729 118.499 120.200 0.046 0.000 2.814 314 E HA 0.415 4.775 4.350 0.016 0.000 0.198 314 E C -0.162 176.507 176.600 0.114 0.000 1.037 314 E CA 0.548 56.995 56.400 0.079 0.000 1.262 314 E CB 0.355 30.053 29.700 -0.004 0.000 1.010 314 E HN 1.216 nan 8.360 nan 0.000 0.392 315 V N -2.029 117.995 119.914 0.184 0.000 6.065 315 V HA -0.034 4.096 4.120 0.016 0.000 1.010 315 V C 0.939 177.094 176.094 0.102 0.000 2.789 315 V CA 0.931 63.368 62.300 0.229 0.000 5.188 315 V CB -1.185 30.735 31.823 0.163 0.000 0.304 315 V HN 0.114 nan 8.190 nan 0.000 0.691 316 E N 0.315 120.545 120.200 0.049 0.000 2.472 316 E HA 0.536 4.896 4.350 0.016 0.000 0.200 316 E C 1.345 177.929 176.600 -0.027 0.000 1.046 316 E CA 1.766 58.168 56.400 0.003 0.000 0.871 316 E CB 0.009 29.698 29.700 -0.019 0.000 0.806 316 E HN 2.531 nan 8.360 nan 0.000 0.533 317 A N 0.413 123.226 122.820 -0.012 0.000 2.985 317 A HA 0.455 4.785 4.320 0.016 0.000 0.303 317 A C 1.367 178.867 177.584 -0.141 0.000 1.048 317 A CA 0.381 52.364 52.037 -0.091 0.000 1.016 317 A CB -0.145 18.769 19.000 -0.143 0.000 1.118 317 A HN 0.275 nan 8.150 nan 0.000 0.529 318 K N -0.469 119.875 120.400 -0.093 0.000 2.356 318 K HA 0.037 4.367 4.320 0.016 0.000 0.195 318 K C 0.694 177.236 176.600 -0.096 0.000 1.037 318 K CA 1.129 57.333 56.287 -0.138 0.000 1.014 318 K CB -0.082 32.399 32.500 -0.031 0.000 0.815 318 K HN 0.324 nan 8.250 nan 0.000 0.507 319 N N 1.179 119.838 118.700 -0.069 0.000 2.244 319 N HA -0.079 4.671 4.740 0.016 0.000 0.183 319 N C 1.179 176.659 175.510 -0.050 0.000 1.016 319 N CA 0.899 53.919 53.050 -0.050 0.000 0.866 319 N CB 0.104 38.566 38.487 -0.041 0.000 0.980 319 N HN 0.118 nan 8.380 nan 0.000 0.430 320 K N 0.715 121.073 120.400 -0.070 0.000 2.097 320 K HA -0.021 4.309 4.320 0.016 0.000 0.206 320 K C 1.835 178.415 176.600 -0.033 0.000 1.049 320 K CA 0.825 57.088 56.287 -0.041 0.000 0.933 320 K CB -0.323 32.148 32.500 -0.047 0.000 0.717 320 K HN 0.349 nan 8.250 nan 0.000 0.442 321 I N 1.262 121.782 120.570 -0.083 0.000 2.406 321 I HA -0.199 3.981 4.170 0.016 0.000 0.249 321 I C 2.033 178.122 176.117 -0.047 0.000 1.122 321 I CA 0.951 62.196 61.300 -0.092 0.000 1.431 321 I CB -0.292 37.600 38.000 -0.181 0.000 1.087 321 I HN 0.212 nan 8.210 nan 0.000 0.424 322 E N 0.999 121.176 120.200 -0.038 0.000 2.153 322 E HA -0.198 4.162 4.350 0.016 0.000 0.194 322 E C 1.831 178.432 176.600 0.002 0.000 0.988 322 E CA 0.852 57.244 56.400 -0.014 0.000 0.811 322 E CB -0.180 29.513 29.700 -0.013 0.000 0.746 322 E HN 0.532 nan 8.360 nan 0.000 0.466 323 E N 1.389 121.590 120.200 0.002 0.000 2.012 323 E HA -0.196 4.164 4.350 0.016 0.000 0.197 323 E C 2.408 179.026 176.600 0.031 0.000 1.007 323 E CA 1.023 57.433 56.400 0.016 0.000 0.816 323 E CB -0.387 29.326 29.700 0.022 0.000 0.762 323 E HN 0.279 nan 8.360 nan 0.000 0.451 324 L N 0.543 121.786 121.223 0.034 0.000 2.089 324 L HA -0.257 4.093 4.340 0.016 0.000 0.213 324 L C 2.639 179.553 176.870 0.073 0.000 1.079 324 L CA 0.798 55.668 54.840 0.050 0.000 0.758 324 L CB -0.524 41.556 42.059 0.035 0.000 0.891 324 L HN 0.095 nan 8.230 nan 0.000 0.433 325 L N -0.335 120.924 121.223 0.061 0.000 1.988 325 L HA -0.157 4.193 4.340 0.016 0.000 0.207 325 L C 2.805 179.722 176.870 0.077 0.000 1.071 325 L CA 1.967 56.863 54.840 0.093 0.000 0.744 325 L CB -1.032 41.065 42.059 0.064 0.000 0.893 325 L HN 0.194 nan 8.230 nan 0.000 0.433 326 A N -1.025 121.822 122.820 0.044 0.000 1.894 326 A HA -0.357 3.973 4.320 0.016 0.000 0.220 326 A C 2.482 180.083 177.584 0.030 0.000 1.237 326 A CA 2.860 54.914 52.037 0.027 0.000 0.660 326 A CB -1.299 17.712 19.000 0.018 0.000 0.835 326 A HN 0.468 nan 8.150 nan 0.000 0.461 327 S N -0.407 115.319 115.700 0.043 0.000 2.351 327 S HA -0.139 4.341 4.470 0.016 0.000 0.220 327 S C 1.902 176.536 174.600 0.056 0.000 1.035 327 S CA 1.603 59.832 58.200 0.047 0.000 1.031 327 S CB -0.599 62.639 63.200 0.063 0.000 0.928 327 S HN 0.469 nan 8.310 nan 0.000 0.433 328 L N 0.677 121.963 121.223 0.106 0.000 2.013 328 L HA -0.183 4.167 4.340 0.016 0.000 0.212 328 L C 2.343 179.192 176.870 -0.034 0.000 1.073 328 L CA 0.896 55.816 54.840 0.133 0.000 0.753 328 L CB -0.635 41.639 42.059 0.358 0.000 0.890 328 L HN 0.241 nan 8.230 nan 0.000 0.432 329 L N 0.004 121.212 121.223 -0.026 0.000 1.997 329 L HA -0.329 4.021 4.340 0.016 0.000 0.216 329 L C 2.440 179.207 176.870 -0.171 0.000 1.074 329 L CA 1.929 56.685 54.840 -0.141 0.000 0.763 329 L CB -1.047 40.981 42.059 -0.052 0.000 0.890 329 L HN 0.378 nan 8.230 nan 0.000 0.434 330 N N -0.450 118.194 118.700 -0.094 0.000 2.018 330 N HA -0.242 4.507 4.740 0.016 0.000 0.196 330 N C 2.042 177.483 175.510 -0.115 0.000 1.043 330 N CA 1.660 54.658 53.050 -0.087 0.000 0.856 330 N CB 0.005 38.466 38.487 -0.042 0.000 1.042 330 N HN 0.268 nan 8.380 nan 0.000 0.423 331 R N 0.401 120.850 120.500 -0.086 0.000 2.154 331 R HA -0.168 4.181 4.340 0.016 0.000 0.236 331 R C 2.264 178.381 176.300 -0.305 0.000 1.121 331 R CA 1.812 57.861 56.100 -0.086 0.000 0.915 331 R CB -1.136 29.190 30.300 0.044 0.000 0.856 331 R HN 0.164 nan 8.270 nan 0.000 0.431 332 V N 0.900 120.435 119.914 -0.632 0.000 2.546 332 V HA -0.339 3.791 4.120 0.016 0.000 0.254 332 V C 2.611 178.355 176.094 -0.584 0.000 1.076 332 V CA 1.763 63.441 62.300 -1.036 0.000 1.087 332 V CB -0.622 30.573 31.823 -1.047 0.000 0.674 332 V HN 0.568 nan 8.190 nan 0.000 0.470 333 C N -0.430 118.642 119.300 -0.380 0.000 2.491 333 C HA -0.185 4.285 4.460 0.016 0.000 0.283 333 C C 2.903 177.792 174.990 -0.168 0.000 1.238 333 C CA 1.422 60.299 59.018 -0.235 0.000 1.735 333 C CB -0.990 26.648 27.740 -0.170 0.000 2.080 333 C HN 0.610 nan 8.230 nan 0.000 0.463 334 Q N 0.397 120.119 119.800 -0.130 0.000 2.167 334 Q HA -0.341 4.009 4.340 0.016 0.000 0.218 334 Q C 1.649 177.615 176.000 -0.056 0.000 1.033 334 Q CA 2.848 58.607 55.803 -0.073 0.000 0.918 334 Q CB -1.106 27.607 28.738 -0.042 0.000 1.019 334 Q HN 0.852 nan 8.270 nan 0.000 0.417 335 D N -1.530 118.836 120.400 -0.056 0.000 2.123 335 D HA -0.135 4.515 4.640 0.016 0.000 0.196 335 D C 1.416 177.701 176.300 -0.026 0.000 0.992 335 D CA 2.694 56.692 54.000 -0.003 0.000 0.833 335 D CB -0.158 40.714 40.800 0.120 0.000 0.954 335 D HN 0.440 nan 8.370 nan 0.000 0.455 336 G N -0.730 108.034 108.800 -0.061 0.000 3.102 336 G HA2 -0.266 3.704 3.960 0.016 0.000 0.200 336 G HA3 -0.266 3.704 3.960 0.016 0.000 0.200 336 G C 0.059 174.926 174.900 -0.055 0.000 1.685 336 G CA -0.090 44.980 45.100 -0.051 0.000 1.299 336 G HN 0.438 nan 8.290 nan 0.000 0.576 337 R N 2.052 122.534 120.500 -0.030 0.000 2.587 337 R HA 0.444 4.794 4.340 0.016 0.000 0.268 337 R C 0.515 176.782 176.300 -0.056 0.000 0.978 337 R CA 1.406 57.496 56.100 -0.017 0.000 1.097 337 R CB 0.085 30.398 30.300 0.022 0.000 0.917 337 R HN 0.861 nan 8.270 nan 0.000 0.414 338 K N 4.358 124.751 120.400 -0.012 0.000 2.207 338 K HA 0.429 4.759 4.320 0.016 0.000 0.255 338 K C -2.578 174.083 176.600 0.103 0.000 0.941 338 K CA -2.123 54.160 56.287 -0.007 0.000 0.825 338 K CB 0.811 33.337 32.500 0.043 0.000 1.119 338 K HN 0.485 nan 8.250 nan 0.000 0.430 339 P HA 0.245 nan 4.420 nan 0.000 0.275 339 P C -0.528 176.997 177.300 0.374 0.000 1.228 339 P CA 0.093 63.332 63.100 0.231 0.000 0.786 339 P CB 0.575 32.459 31.700 0.307 0.000 0.927 340 H N -0.491 118.647 119.070 0.115 0.000 2.672 340 H HA 0.226 4.792 4.556 0.016 0.000 0.277 340 H C -0.227 175.157 175.328 0.094 0.000 1.074 340 H CA -0.038 56.064 56.048 0.091 0.000 1.173 340 H CB 0.937 30.740 29.762 0.069 0.000 1.558 340 H HN 0.382 nan 8.280 nan 0.000 0.539 341 T N 0.838 115.525 114.554 0.222 0.000 2.982 341 T HA 0.259 4.619 4.350 0.016 0.000 0.321 341 T C -1.065 173.696 174.700 0.102 0.000 1.229 341 T CA -0.469 61.712 62.100 0.135 0.000 1.044 341 T CB 2.960 71.898 68.868 0.117 0.000 1.184 341 T HN -0.083 nan 8.240 nan 0.000 0.477 342 V N 2.100 122.017 119.914 0.006 0.000 3.019 342 V HA 0.907 5.037 4.120 0.016 0.000 0.317 342 V C -0.942 175.090 176.094 -0.103 0.000 1.094 342 V CA -0.868 61.344 62.300 -0.147 0.000 1.000 342 V CB 2.033 33.733 31.823 -0.205 0.000 1.060 342 V HN 0.845 nan 8.190 nan 0.000 0.443 343 R N 3.555 123.968 120.500 -0.146 0.000 2.566 343 R HA 0.609 4.959 4.340 0.016 0.000 0.271 343 R C -2.426 173.825 176.300 -0.081 0.000 1.071 343 R CA -0.597 55.459 56.100 -0.073 0.000 0.915 343 R CB 1.810 32.087 30.300 -0.038 0.000 1.228 343 R HN 0.636 nan 8.270 nan 0.000 0.449 344 L N 4.610 125.808 121.223 -0.040 0.000 2.342 344 L HA 0.631 4.981 4.340 0.016 0.000 0.271 344 L C -0.266 176.605 176.870 0.002 0.000 1.008 344 L CA -0.556 54.265 54.840 -0.032 0.000 0.818 344 L CB 1.966 44.007 42.059 -0.029 0.000 1.296 344 L HN 0.496 nan 8.230 nan 0.000 0.427 345 I N 2.647 123.219 120.570 0.003 0.000 2.957 345 I HA 0.687 4.867 4.170 0.016 0.000 0.310 345 I C -0.513 175.627 176.117 0.038 0.000 1.063 345 I CA -0.854 60.458 61.300 0.020 0.000 1.033 345 I CB 2.192 40.196 38.000 0.007 0.000 1.230 345 I HN 0.592 nan 8.210 nan 0.000 0.447 346 I N 0.636 121.236 120.570 0.050 0.000 3.263 346 I HA 0.706 4.885 4.170 0.016 0.000 0.314 346 I C -1.273 174.870 176.117 0.044 0.000 1.269 346 I CA -0.780 60.563 61.300 0.071 0.000 0.942 346 I CB 2.393 40.477 38.000 0.141 0.000 1.305 346 I HN 0.666 nan 8.210 nan 0.000 0.474 347 R N 1.789 122.316 120.500 0.046 0.000 2.734 347 R HA 0.667 5.017 4.340 0.016 0.000 0.271 347 R C -1.988 174.344 176.300 0.053 0.000 1.021 347 R CA -0.793 55.326 56.100 0.031 0.000 0.893 347 R CB 2.289 32.587 30.300 -0.004 0.000 1.244 347 R HN 0.996 nan 8.270 nan 0.000 0.464 348 R N 0.098 120.624 120.500 0.044 0.000 2.854 348 R HA 0.456 4.806 4.340 0.016 0.000 0.271 348 R C -0.668 175.656 176.300 0.040 0.000 0.994 348 R CA -0.386 55.746 56.100 0.053 0.000 0.945 348 R CB 1.114 31.443 30.300 0.048 0.000 1.194 348 R HN 0.624 nan 8.270 nan 0.000 0.476 349 Y N 0.397 120.724 120.300 0.044 0.000 2.477 349 Y HA 0.533 5.093 4.550 0.016 0.000 0.349 349 Y C 0.297 176.212 175.900 0.026 0.000 0.977 349 Y CA -0.364 57.758 58.100 0.038 0.000 1.214 349 Y CB 1.011 39.500 38.460 0.048 0.000 1.124 349 Y HN 0.727 nan 8.280 nan 0.000 0.521 350 S N 0.382 116.093 115.700 0.019 0.000 3.497 350 S HA 0.387 4.867 4.470 0.016 0.000 0.319 350 S C 0.689 175.295 174.600 0.011 0.000 1.195 350 S CA 0.383 58.592 58.200 0.015 0.000 1.118 350 S CB 0.439 63.647 63.200 0.014 0.000 1.495 350 S HN 1.385 nan 8.310 nan 0.000 0.655 351 S N 1.194 116.900 115.700 0.010 0.000 2.582 351 S HA 0.550 5.030 4.470 0.016 0.000 0.249 351 S C 0.369 174.974 174.600 0.009 0.000 1.072 351 S CA 1.182 59.387 58.200 0.008 0.000 1.115 351 S CB -0.290 62.914 63.200 0.008 0.000 0.790 351 S HN 1.710 nan 8.310 nan 0.000 0.459 352 E N -1.554 118.651 120.200 0.008 0.000 2.919 352 E HA -0.182 4.178 4.350 0.016 0.000 0.299 352 E C 0.707 177.316 176.600 0.016 0.000 0.951 352 E CA 1.146 57.551 56.400 0.008 0.000 0.952 352 E CB -2.991 26.713 29.700 0.008 0.000 1.465 352 E HN 1.121 nan 8.360 nan 0.000 0.407 353 K N -1.685 118.724 120.400 0.015 0.000 2.525 353 K HA 0.352 4.682 4.320 0.016 0.000 0.192 353 K C 2.434 179.045 176.600 0.018 0.000 1.029 353 K CA 1.969 58.267 56.287 0.019 0.000 1.029 353 K CB -1.804 30.705 32.500 0.016 0.000 0.814 353 K HN 2.465 nan 8.250 nan 0.000 0.503 354 H N -3.066 116.009 119.070 0.009 0.000 1.458 354 H HA -0.449 4.116 4.556 0.016 0.000 0.091 354 H C 2.623 177.952 175.328 0.002 0.000 1.270 354 H CA 5.028 61.074 56.048 -0.003 0.000 1.898 354 H CB -1.889 27.864 29.762 -0.015 0.000 2.254 354 H HN 1.703 nan 8.280 nan 0.000 0.960 355 Y N 0.933 121.244 120.300 0.018 0.000 2.418 355 Y HA -0.172 4.388 4.550 0.016 0.000 0.268 355 Y C 3.089 178.998 175.900 0.016 0.000 1.342 355 Y CA 2.327 60.443 58.100 0.027 0.000 1.094 355 Y CB -1.571 36.918 38.460 0.048 0.000 0.883 355 Y HN 1.695 nan 8.280 nan 0.000 0.542 356 G N 1.737 110.545 108.800 0.013 0.000 2.444 356 G HA2 0.453 4.423 3.960 0.016 0.000 0.303 356 G HA3 0.453 4.423 3.960 0.016 0.000 0.303 356 G C 0.008 174.915 174.900 0.012 0.000 1.032 356 G CA -0.325 44.783 45.100 0.014 0.000 1.137 356 G HN 0.734 nan 8.290 nan 0.000 0.430 357 R N 2.323 122.831 120.500 0.012 0.000 2.668 357 R HA 0.567 4.917 4.340 0.016 0.000 0.279 357 R C -0.680 175.632 176.300 0.021 0.000 0.976 357 R CA -0.736 55.373 56.100 0.014 0.000 0.978 357 R CB 2.344 32.649 30.300 0.008 0.000 1.133 357 R HN 0.499 nan 8.270 nan 0.000 0.484 358 E N 0.475 120.693 120.200 0.028 0.000 2.312 358 E HA 0.410 4.770 4.350 0.016 0.000 0.267 358 E C -1.168 175.454 176.600 0.036 0.000 0.894 358 E CA -0.657 55.763 56.400 0.033 0.000 0.773 358 E CB 2.479 32.202 29.700 0.039 0.000 1.241 358 E HN 0.690 nan 8.360 nan 0.000 0.432 359 S N 1.561 117.280 115.700 0.033 0.000 2.579 359 S HA 0.648 5.128 4.470 0.016 0.000 0.272 359 S C -1.085 173.534 174.600 0.032 0.000 1.141 359 S CA -1.221 56.998 58.200 0.032 0.000 0.843 359 S CB 1.647 64.860 63.200 0.022 0.000 1.122 359 S HN 0.300 nan 8.310 nan 0.000 0.468 360 R N 1.520 122.039 120.500 0.032 0.000 2.435 360 R HA 0.447 4.797 4.340 0.016 0.000 0.308 360 R C -0.743 175.567 176.300 0.016 0.000 0.975 360 R CA -0.356 55.761 56.100 0.028 0.000 0.867 360 R CB 1.517 31.839 30.300 0.038 0.000 1.171 360 R HN 0.864 nan 8.270 nan 0.000 0.470 361 Q N 1.342 121.152 119.800 0.016 0.000 2.260 361 Q HA 0.535 4.884 4.340 0.016 0.000 0.238 361 Q C -0.818 175.190 176.000 0.013 0.000 0.948 361 Q CA -0.355 55.455 55.803 0.012 0.000 0.895 361 Q CB 1.696 30.446 28.738 0.020 0.000 1.218 361 Q HN 0.726 nan 8.270 nan 0.000 0.470 362 C N 2.972 122.279 119.300 0.012 0.000 3.113 362 C HA 0.617 5.087 4.460 0.016 0.000 0.376 362 C C -2.933 172.068 174.990 0.019 0.000 1.077 362 C CA -1.479 57.547 59.018 0.012 0.000 1.253 362 C CB 1.298 29.040 27.740 0.004 0.000 1.637 362 C HN 0.677 nan 8.230 nan 0.000 0.535 363 P HA 0.406 nan 4.420 nan 0.000 0.274 363 P C -0.636 176.668 177.300 0.006 0.000 1.231 363 P CA -0.078 63.039 63.100 0.029 0.000 0.790 363 P CB 0.456 32.174 31.700 0.030 0.000 0.951 364 I N 4.159 124.737 120.570 0.012 0.000 2.308 364 I HA 0.160 4.340 4.170 0.016 0.000 0.293 364 I C -1.896 174.185 176.117 -0.061 0.000 1.078 364 I CA -2.110 59.188 61.300 -0.003 0.000 1.292 364 I CB 0.502 38.532 38.000 0.050 0.000 1.423 364 I HN 0.163 nan 8.210 nan 0.000 0.493 365 P HA -0.059 nan 4.420 nan 0.000 0.260 365 P C 0.809 178.088 177.300 -0.034 0.000 1.172 365 P CA 0.233 63.202 63.100 -0.218 0.000 0.760 365 P CB 0.468 31.861 31.700 -0.512 0.000 0.773 366 S N 1.978 117.799 115.700 0.202 0.000 2.461 366 S HA -0.261 4.219 4.470 0.016 0.000 0.246 366 S C 1.194 175.956 174.600 0.269 0.000 1.007 366 S CA 1.426 59.745 58.200 0.198 0.000 0.976 366 S CB -1.038 62.219 63.200 0.095 0.000 0.763 366 S HN 0.554 nan 8.310 nan 0.000 0.508 367 H N 1.589 120.634 119.070 -0.043 0.000 2.329 367 H HA 0.174 4.740 4.556 0.016 0.000 0.306 367 H C 2.584 177.896 175.328 -0.026 0.000 1.062 367 H CA 1.002 57.034 56.048 -0.028 0.000 1.364 367 H CB -1.435 28.316 29.762 -0.019 0.000 1.409 367 H HN 0.443 nan 8.280 nan 0.000 0.519 368 V N 0.103 120.076 119.914 0.099 0.000 2.913 368 V HA -0.066 4.064 4.120 0.016 0.000 0.260 368 V C 1.898 177.999 176.094 0.013 0.000 1.098 368 V CA 1.172 63.490 62.300 0.030 0.000 1.121 368 V CB -1.127 30.695 31.823 -0.002 0.000 0.714 368 V HN 0.323 nan 8.190 nan 0.000 0.487 369 I N 0.731 121.306 120.570 0.009 0.000 3.233 369 I HA -0.081 4.099 4.170 0.016 0.000 0.287 369 I C 1.112 177.223 176.117 -0.011 0.000 1.329 369 I CA 0.860 62.153 61.300 -0.012 0.000 1.385 369 I CB -0.623 37.353 38.000 -0.040 0.000 1.053 369 I HN 0.619 nan 8.210 nan 0.000 0.525 380 M N 1.210 120.815 119.600 0.008 0.000 2.073 380 M HA -0.102 4.388 4.480 0.016 0.000 0.259 380 M C 2.571 178.879 176.300 0.015 0.000 1.079 380 M CA 2.760 58.069 55.300 0.016 0.000 1.131 380 M CB -0.381 32.225 32.600 0.011 0.000 1.316 380 M HN 0.849 nan 8.290 nan 0.000 0.415 381 T N -0.316 114.243 114.554 0.009 0.000 2.635 381 T HA -0.171 4.189 4.350 0.016 0.000 0.265 381 T C -0.708 173.996 174.700 0.007 0.000 1.058 381 T CA 1.931 64.035 62.100 0.007 0.000 1.162 381 T CB -2.653 66.218 68.868 0.005 0.000 0.859 381 T HN 0.296 nan 8.240 nan 0.000 0.449 382 P HA 0.043 nan 4.420 nan 0.000 0.218 382 P C 1.871 179.172 177.300 0.002 0.000 1.152 382 P CA 0.886 63.986 63.100 0.000 0.000 0.826 382 P CB -0.228 31.469 31.700 -0.006 0.000 0.790 383 M N -0.049 119.559 119.600 0.014 0.000 2.088 383 M HA -0.140 4.350 4.480 0.016 0.000 0.256 383 M C 2.270 178.577 176.300 0.012 0.000 1.071 383 M CA 1.541 56.857 55.300 0.026 0.000 1.097 383 M CB -1.833 30.804 32.600 0.061 0.000 1.315 383 M HN -0.174 nan 8.290 nan 0.000 0.406 384 V N 1.058 120.978 119.914 0.010 0.000 2.231 384 V HA -0.328 3.801 4.120 0.016 0.000 0.250 384 V C 2.500 178.595 176.094 0.001 0.000 1.058 384 V CA 2.851 65.151 62.300 -0.000 0.000 1.022 384 V CB -2.236 29.588 31.823 0.002 0.000 0.640 384 V HN 0.653 nan 8.190 nan 0.000 0.445 385 D N -0.354 120.050 120.400 0.007 0.000 2.182 385 D HA -0.144 4.506 4.640 0.016 0.000 0.201 385 D C 1.908 178.215 176.300 0.013 0.000 0.986 385 D CA 1.742 55.749 54.000 0.013 0.000 0.847 385 D CB -0.415 40.391 40.800 0.010 0.000 0.942 385 D HN 0.522 nan 8.370 nan 0.000 0.467 386 I N 0.003 120.575 120.570 0.003 0.000 2.113 386 I HA -0.173 4.007 4.170 0.016 0.000 0.238 386 I C 2.829 178.951 176.117 0.008 0.000 1.070 386 I CA 0.897 62.196 61.300 -0.000 0.000 1.332 386 I CB -0.404 37.589 38.000 -0.012 0.000 1.044 386 I HN 0.203 nan 8.210 nan 0.000 0.402 387 L N -0.121 121.098 121.223 -0.006 0.000 2.089 387 L HA -0.272 4.077 4.340 0.016 0.000 0.213 387 L C 2.758 179.644 176.870 0.028 0.000 1.079 387 L CA 1.218 56.049 54.840 -0.014 0.000 0.758 387 L CB -0.618 41.408 42.059 -0.055 0.000 0.891 387 L HN 0.352 nan 8.230 nan 0.000 0.433 388 M N 0.111 119.737 119.600 0.044 0.000 2.132 388 M HA -0.171 4.319 4.480 0.016 0.000 0.263 388 M C 2.809 179.208 176.300 0.166 0.000 1.065 388 M CA 2.265 57.640 55.300 0.124 0.000 1.122 388 M CB -1.215 31.439 32.600 0.090 0.000 1.365 388 M HN 0.293 nan 8.290 nan 0.000 0.411 389 K N 0.532 120.986 120.400 0.091 0.000 2.057 389 K HA -0.041 4.289 4.320 0.016 0.000 0.206 389 K C 2.053 178.702 176.600 0.082 0.000 1.050 389 K CA 1.290 57.618 56.287 0.068 0.000 0.935 389 K CB -1.454 31.066 32.500 0.033 0.000 0.715 389 K HN 0.410 nan 8.250 nan 0.000 0.439 390 L N -0.831 120.442 121.223 0.084 0.000 2.042 390 L HA -0.072 4.278 4.340 0.016 0.000 0.210 390 L C 2.530 179.499 176.870 0.166 0.000 1.076 390 L CA 1.772 56.664 54.840 0.088 0.000 0.749 390 L CB -0.309 41.781 42.059 0.052 0.000 0.893 390 L HN 0.554 nan 8.230 nan 0.000 0.432 391 F N 0.309 120.257 119.950 -0.003 0.000 2.120 391 F HA -0.336 4.201 4.527 0.016 0.000 0.300 391 F C 2.712 178.514 175.800 0.004 0.000 1.095 391 F CA 1.238 59.240 58.000 0.003 0.000 1.249 391 F CB 0.089 39.091 39.000 0.003 0.000 0.995 391 F HN -0.044 nan 8.300 nan 0.000 0.480 392 R N 0.236 120.781 120.500 0.074 0.000 2.090 392 R HA -0.144 4.206 4.340 0.016 0.000 0.228 392 R C 1.932 178.196 176.300 -0.060 0.000 1.110 392 R CA 1.032 57.072 56.100 -0.100 0.000 0.973 392 R CB -0.590 29.685 30.300 -0.043 0.000 0.869 392 R HN 0.249 nan 8.270 nan 0.000 0.440 393 N N 0.074 118.775 118.700 0.001 0.000 2.659 393 N HA -0.147 4.603 4.740 0.016 0.000 0.194 393 N C -0.147 175.358 175.510 -0.008 0.000 1.140 393 N CA 0.761 53.811 53.050 -0.001 0.000 0.936 393 N CB 0.242 38.739 38.487 0.018 0.000 0.970 393 N HN 0.103 nan 8.380 nan 0.000 0.449 405 L N 1.243 122.335 121.223 -0.219 0.000 3.076 405 L HA 0.700 5.050 4.340 0.016 0.000 0.240 405 L C -2.042 174.722 176.870 -0.178 0.000 0.982 405 L CA -1.268 53.185 54.840 -0.645 0.000 1.030 405 L CB 0.671 42.362 42.059 -0.613 0.000 1.560 405 L HN 0.266 nan 8.230 nan 0.000 0.432 406 L N 2.292 123.441 121.223 -0.122 0.000 2.346 406 L HA 0.999 5.349 4.340 0.016 0.000 0.274 406 L C 0.359 177.230 176.870 0.003 0.000 1.007 406 L CA -0.539 54.334 54.840 0.054 0.000 0.818 406 L CB 1.778 43.953 42.059 0.193 0.000 1.284 406 L HN 1.274 nan 8.230 nan 0.000 0.424 407 S N 1.362 117.060 115.700 -0.005 0.000 2.565 407 S HA 0.696 5.176 4.470 0.016 0.000 0.274 407 S C -1.432 173.151 174.600 -0.028 0.000 1.144 407 S CA -0.704 57.490 58.200 -0.009 0.000 0.849 407 S CB 2.067 65.262 63.200 -0.008 0.000 1.103 407 S HN 0.206 nan 8.310 nan 0.000 0.455 408 V N 1.305 121.202 119.914 -0.028 0.000 2.483 408 V HA 0.626 4.755 4.120 0.016 0.000 0.297 408 V C -0.009 176.034 176.094 -0.085 0.000 1.027 408 V CA -0.771 61.477 62.300 -0.086 0.000 0.855 408 V CB 0.956 32.710 31.823 -0.115 0.000 0.995 408 V HN 1.188 nan 8.190 nan 0.000 0.424 409 C N 5.819 125.046 119.300 -0.120 0.000 2.376 409 C HA 0.761 5.231 4.460 0.016 0.000 0.335 409 C C -0.476 174.375 174.990 -0.231 0.000 1.229 409 C CA -0.541 58.441 59.018 -0.061 0.000 1.867 409 C CB 0.239 27.987 27.740 0.013 0.000 2.319 409 C HN 0.760 nan 8.230 nan 0.000 0.515 410 F N 5.221 125.253 119.950 0.138 0.000 2.347 410 F HA 0.495 5.032 4.527 0.016 0.000 0.366 410 F C 0.883 176.790 175.800 0.179 0.000 1.107 410 F CA -0.322 57.756 58.000 0.130 0.000 1.058 410 F CB 0.751 39.814 39.000 0.104 0.000 1.236 410 F HN 0.790 nan 8.300 nan 0.000 0.456 411 C N 1.060 120.514 119.300 0.256 0.000 2.857 411 C HA 0.485 4.955 4.460 0.016 0.000 0.397 411 C C 0.696 175.808 174.990 0.202 0.000 1.558 411 C CA -1.284 57.865 59.018 0.219 0.000 1.694 411 C CB 1.227 29.049 27.740 0.137 0.000 2.120 411 C HN 0.933 nan 8.230 nan 0.000 0.475 412 N N 0.335 119.122 118.700 0.144 0.000 2.696 412 N HA -0.147 4.602 4.740 0.016 0.000 0.256 412 N C -0.827 174.726 175.510 0.072 0.000 1.031 412 N CA -0.054 53.055 53.050 0.100 0.000 0.730 412 N CB -0.328 38.223 38.487 0.106 0.000 0.894 412 N HN 0.552 nan 8.380 nan 0.000 0.544 413 L N 0.958 122.235 121.223 0.090 0.000 2.417 413 L HA 0.329 4.679 4.340 0.016 0.000 0.268 413 L C 0.836 177.682 176.870 -0.039 0.000 1.158 413 L CA 0.727 55.602 54.840 0.059 0.000 0.819 413 L CB 1.037 43.191 42.059 0.159 0.000 1.112 413 L HN 0.269 nan 8.230 nan 0.000 0.458 414 K N 0.000 120.343 120.400 -0.095 0.000 2.780 414 K HA 0.000 4.330 4.320 0.016 0.000 0.191 414 K CA 0.000 56.216 56.287 -0.119 0.000 0.838 414 K CB 0.000 32.337 32.500 -0.271 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543