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 3h4d_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 0.004 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 0.888 116.591 115.700 0.006 0.000 6.372 26 S HA 0.206 4.686 4.470 0.017 0.000 0.097 26 S C 0.433 175.037 174.600 0.007 0.000 1.206 26 S CA 1.045 59.248 58.200 0.005 0.000 1.380 26 S CB -0.712 62.490 63.200 0.004 0.000 1.932 26 S HN 2.114 nan 8.310 nan 0.000 0.560 27 S N 2.570 118.277 115.700 0.012 0.000 2.481 27 S HA 0.540 5.020 4.470 0.017 0.000 0.276 27 S C -0.273 174.339 174.600 0.019 0.000 1.247 27 S CA -0.380 57.830 58.200 0.017 0.000 1.053 27 S CB -0.063 63.150 63.200 0.023 0.000 0.925 27 S HN 0.448 nan 8.310 nan 0.000 0.491 28 R N 2.845 123.356 120.500 0.018 0.000 2.720 28 R HA 0.652 5.002 4.340 0.017 0.000 0.272 28 R C -1.184 175.133 176.300 0.028 0.000 0.991 28 R CA -0.916 55.197 56.100 0.020 0.000 1.010 28 R CB 1.696 32.004 30.300 0.013 0.000 1.141 28 R HN 0.439 nan 8.270 nan 0.000 0.494 29 V N 4.432 124.365 119.914 0.033 0.000 2.349 29 V HA 0.339 4.469 4.120 0.017 0.000 0.284 29 V C -0.451 175.671 176.094 0.047 0.000 1.014 29 V CA -0.645 61.678 62.300 0.038 0.000 0.826 29 V CB 1.270 33.115 31.823 0.037 0.000 1.009 29 V HN 0.535 nan 8.190 nan 0.000 0.431 30 I N 4.909 125.514 120.570 0.058 0.000 2.493 30 I HA 0.551 4.732 4.170 0.017 0.000 0.298 30 I C -0.137 176.045 176.117 0.108 0.000 0.998 30 I CA -0.779 60.576 61.300 0.091 0.000 1.137 30 I CB 1.927 39.991 38.000 0.107 0.000 1.310 30 I HN 0.339 nan 8.210 nan 0.000 0.445 31 V N 6.022 126.008 119.914 0.120 0.000 2.604 31 V HA 0.438 4.568 4.120 0.017 0.000 0.305 31 V C -0.813 175.353 176.094 0.119 0.000 1.043 31 V CA -0.413 61.937 62.300 0.085 0.000 0.888 31 V CB 1.931 33.756 31.823 0.002 0.000 0.995 31 V HN 0.826 nan 8.190 nan 0.000 0.429 32 H N 5.878 124.912 119.070 -0.060 0.000 2.551 32 H HA 0.600 5.165 4.556 0.016 0.000 0.321 32 H C -1.618 173.564 175.328 -0.244 0.000 1.028 32 H CA -0.532 55.348 56.048 -0.279 0.000 1.215 32 H CB 1.866 31.451 29.762 -0.297 0.000 1.414 32 H HN 0.515 nan 8.280 nan 0.000 0.480 33 V N 5.791 125.309 119.914 -0.660 0.000 2.398 33 V HA 0.152 4.283 4.120 0.017 0.000 0.286 33 V C -0.018 175.667 176.094 -0.682 0.000 1.026 33 V CA -0.498 61.499 62.300 -0.504 0.000 0.868 33 V CB 1.508 33.140 31.823 -0.318 0.000 0.982 33 V HN 0.754 nan 8.190 nan 0.000 0.443 34 D N 4.127 124.249 120.400 -0.464 0.000 2.788 34 D HA 0.447 5.097 4.640 0.017 0.000 0.247 34 D C -0.985 175.219 176.300 -0.161 0.000 1.236 34 D CA -0.432 53.360 54.000 -0.348 0.000 0.898 34 D CB 1.951 42.603 40.800 -0.247 0.000 1.401 34 D HN 0.201 nan 8.370 nan 0.000 0.549 35 L N 2.793 123.937 121.223 -0.132 0.000 2.418 35 L HA 0.276 4.627 4.340 0.017 0.000 0.265 35 L C 0.525 177.439 176.870 0.073 0.000 1.143 35 L CA -0.198 54.635 54.840 -0.011 0.000 0.809 35 L CB 0.686 42.760 42.059 0.026 0.000 1.124 35 L HN 0.293 nan 8.230 nan 0.000 0.456 36 D N 0.725 121.206 120.400 0.135 0.000 2.351 36 D HA 0.072 4.722 4.640 0.017 0.000 0.251 36 D C 0.638 177.065 176.300 0.213 0.000 1.137 36 D CA -0.039 54.093 54.000 0.220 0.000 0.879 36 D CB 0.580 41.529 40.800 0.249 0.000 1.181 36 D HN 0.845 nan 8.370 nan 0.000 0.448 37 C N 2.401 121.787 119.300 0.144 0.000 2.861 37 C HA -0.240 4.230 4.460 0.017 0.000 0.218 37 C C 1.798 176.838 174.990 0.084 0.000 1.428 37 C CA -0.927 58.108 59.018 0.029 0.000 2.251 37 C CB -2.916 24.793 27.740 -0.053 0.000 1.469 37 C HN 0.654 nan 8.230 nan 0.000 0.408 38 F N 1.800 121.716 119.950 -0.057 0.000 2.045 38 F HA -0.189 4.348 4.527 0.016 0.000 0.297 38 F C 2.211 178.044 175.800 0.056 0.000 1.114 38 F CA 2.656 60.657 58.000 0.002 0.000 1.207 38 F CB -0.669 38.331 39.000 -0.000 0.000 0.964 38 F HN 0.518 nan 8.300 nan 0.000 0.486 39 Y N 0.226 120.249 120.300 -0.462 0.000 2.165 39 Y HA -0.131 4.429 4.550 0.017 0.000 0.286 39 Y C 2.678 178.331 175.900 -0.412 0.000 1.155 39 Y CA 0.740 58.333 58.100 -0.845 0.000 1.164 39 Y CB -1.816 36.102 38.460 -0.903 0.000 0.978 39 Y HN 0.187 nan 8.280 nan 0.000 0.513 40 A N -0.141 122.643 122.820 -0.060 0.000 1.902 40 A HA -0.245 4.086 4.320 0.017 0.000 0.217 40 A C 2.255 179.836 177.584 -0.005 0.000 1.181 40 A CA 1.730 53.756 52.037 -0.017 0.000 0.623 40 A CB -0.764 18.226 19.000 -0.017 0.000 0.818 40 A HN 0.508 nan 8.150 nan 0.000 0.443 41 Q N -0.545 119.248 119.800 -0.010 0.000 2.050 41 Q HA -0.139 4.211 4.340 0.017 0.000 0.202 41 Q C 2.198 178.189 176.000 -0.015 0.000 0.980 41 Q CA 1.839 57.655 55.803 0.021 0.000 0.840 41 Q CB -0.329 28.454 28.738 0.075 0.000 0.898 41 Q HN 0.520 nan 8.270 nan 0.000 0.424 42 V N 1.341 121.193 119.914 -0.104 0.000 2.407 42 V HA -0.235 3.895 4.120 0.017 0.000 0.248 42 V C 2.121 178.228 176.094 0.022 0.000 1.055 42 V CA 1.665 63.932 62.300 -0.055 0.000 1.049 42 V CB -0.485 31.303 31.823 -0.058 0.000 0.662 42 V HN 0.308 nan 8.190 nan 0.000 0.455 43 E N -0.211 120.019 120.200 0.050 0.000 2.072 43 E HA -0.153 4.207 4.350 0.017 0.000 0.191 43 E C 2.199 178.817 176.600 0.031 0.000 0.985 43 E CA 1.316 57.749 56.400 0.055 0.000 0.801 43 E CB -0.352 29.390 29.700 0.069 0.000 0.750 43 E HN 0.570 nan 8.360 nan 0.000 0.452 44 M N 0.074 119.692 119.600 0.030 0.000 2.213 44 M HA -0.098 4.392 4.480 0.017 0.000 0.263 44 M C 2.314 178.632 176.300 0.029 0.000 1.062 44 M CA 1.130 56.450 55.300 0.033 0.000 1.105 44 M CB -0.286 32.340 32.600 0.044 0.000 1.385 44 M HN 0.041 nan 8.290 nan 0.000 0.417 45 I N -0.654 119.930 120.570 0.025 0.000 2.353 45 I HA -0.211 3.969 4.170 0.017 0.000 0.248 45 I C 2.412 178.534 176.117 0.008 0.000 1.119 45 I CA 0.905 62.215 61.300 0.017 0.000 1.417 45 I CB -0.283 37.725 38.000 0.013 0.000 1.078 45 I HN 0.206 nan 8.210 nan 0.000 0.421 46 S N 0.407 116.111 115.700 0.006 0.000 2.343 46 S HA -0.130 4.350 4.470 0.017 0.000 0.219 46 S C 1.196 175.796 174.600 0.001 0.000 1.033 46 S CA 1.121 59.319 58.200 -0.002 0.000 1.014 46 S CB -0.264 62.932 63.200 -0.008 0.000 0.915 46 S HN 0.388 nan 8.310 nan 0.000 0.435 47 N N 1.163 119.868 118.700 0.007 0.000 2.706 47 N HA 0.260 5.010 4.740 0.017 0.000 0.240 47 N C -2.607 172.912 175.510 0.014 0.000 1.039 47 N CA -2.046 51.009 53.050 0.009 0.000 0.888 47 N CB 1.425 39.917 38.487 0.009 0.000 1.128 47 N HN -0.092 nan 8.380 nan 0.000 0.512 48 P HA -0.166 nan 4.420 nan 0.000 0.216 48 P C 1.159 178.471 177.300 0.020 0.000 1.154 48 P CA 2.066 65.178 63.100 0.019 0.000 0.865 48 P CB 0.257 31.966 31.700 0.016 0.000 0.789 49 E N -0.308 119.902 120.200 0.016 0.000 2.333 49 E HA -0.194 4.166 4.350 0.017 0.000 0.200 49 E C 1.820 178.431 176.600 0.019 0.000 1.010 49 E CA 1.206 57.615 56.400 0.016 0.000 0.841 49 E CB -1.712 27.995 29.700 0.013 0.000 0.757 49 E HN 0.263 nan 8.360 nan 0.000 0.508 50 L N -0.481 120.754 121.223 0.021 0.000 2.341 50 L HA 0.042 4.392 4.340 0.017 0.000 0.214 50 L C 1.414 178.300 176.870 0.028 0.000 1.115 50 L CA 0.284 55.138 54.840 0.023 0.000 0.820 50 L CB 0.007 42.080 42.059 0.023 0.000 0.944 50 L HN 0.162 nan 8.230 nan 0.000 0.452 51 K N 0.837 121.256 120.400 0.031 0.000 2.229 51 K HA -0.101 4.230 4.320 0.017 0.000 0.250 51 K C 0.807 177.428 176.600 0.035 0.000 1.016 51 K CA 0.660 56.970 56.287 0.038 0.000 0.866 51 K CB 0.117 32.641 32.500 0.041 0.000 1.028 51 K HN 0.260 nan 8.250 nan 0.000 0.514 52 D N -1.378 119.046 120.400 0.041 0.000 2.889 52 D HA -0.271 4.379 4.640 0.017 0.000 0.201 52 D C -0.696 175.624 176.300 0.032 0.000 1.093 52 D CA 1.693 55.715 54.000 0.037 0.000 1.006 52 D CB -0.687 40.132 40.800 0.031 0.000 1.104 52 D HN 0.470 nan 8.370 nan 0.000 0.397 53 K N 2.054 122.472 120.400 0.030 0.000 2.156 53 K HA 0.401 4.731 4.320 0.017 0.000 0.271 53 K C -2.347 174.268 176.600 0.025 0.000 0.995 53 K CA -1.764 54.538 56.287 0.024 0.000 0.890 53 K CB 1.455 33.967 32.500 0.021 0.000 1.073 53 K HN 0.030 nan 8.250 nan 0.000 0.454 54 P HA -0.043 nan 4.420 nan 0.000 0.266 54 P C -1.059 176.247 177.300 0.011 0.000 1.215 54 P CA -0.180 62.929 63.100 0.015 0.000 0.763 54 P CB 0.524 32.230 31.700 0.010 0.000 0.806 55 L N 4.462 125.689 121.223 0.008 0.000 2.333 55 L HA 0.771 5.121 4.340 0.017 0.000 0.280 55 L C -0.186 176.681 176.870 -0.005 0.000 1.004 55 L CA -0.302 54.542 54.840 0.007 0.000 0.820 55 L CB 1.794 43.863 42.059 0.016 0.000 1.247 55 L HN 0.469 nan 8.230 nan 0.000 0.416 56 G N 4.048 112.848 108.800 -0.000 0.000 2.452 56 G HA2 0.604 4.574 3.960 0.017 0.000 0.324 56 G HA3 0.604 4.574 3.960 0.017 0.000 0.324 56 G C -1.603 173.304 174.900 0.012 0.000 1.214 56 G CA -0.531 44.565 45.100 -0.007 0.000 0.947 56 G HN 0.468 nan 8.290 nan 0.000 0.478 57 V N 1.885 121.807 119.914 0.015 0.000 2.370 57 V HA 0.403 4.533 4.120 0.017 0.000 0.283 57 V C 0.194 176.317 176.094 0.049 0.000 1.023 57 V CA -0.597 61.735 62.300 0.053 0.000 0.857 57 V CB 1.189 33.066 31.823 0.090 0.000 0.985 57 V HN 0.819 nan 8.190 nan 0.000 0.443 58 Q N 3.881 123.713 119.800 0.052 0.000 2.266 58 Q HA 0.562 4.912 4.340 0.017 0.000 0.261 58 Q C -1.145 174.876 176.000 0.035 0.000 0.985 58 Q CA -0.658 55.164 55.803 0.032 0.000 0.873 58 Q CB 1.771 30.525 28.738 0.027 0.000 1.306 58 Q HN 0.745 nan 8.270 nan 0.000 0.447 59 Q N 3.333 123.130 119.800 -0.006 0.000 2.294 59 Q HA 0.262 4.612 4.340 0.017 0.000 0.264 59 Q C -0.677 175.261 176.000 -0.102 0.000 0.992 59 Q CA -0.776 55.011 55.803 -0.026 0.000 0.747 59 Q CB 1.672 30.398 28.738 -0.020 0.000 1.262 59 Q HN 0.666 nan 8.270 nan 0.000 0.452 60 K N 0.048 120.413 120.400 -0.059 0.000 1.751 60 K HA -0.283 4.048 4.320 0.017 0.000 0.134 60 K C 0.697 177.285 176.600 -0.019 0.000 1.167 60 K CA 2.404 58.655 56.287 -0.060 0.000 0.330 60 K CB -1.517 30.871 32.500 -0.188 0.000 0.663 60 K HN 0.908 nan 8.250 nan 0.000 0.817 61 Y N 0.647 120.954 120.300 0.012 0.000 2.625 61 Y HA 0.661 5.221 4.550 0.017 0.000 0.285 61 Y C 0.477 176.378 175.900 0.001 0.000 1.168 61 Y CA -0.689 57.416 58.100 0.007 0.000 1.250 61 Y CB 0.165 38.627 38.460 0.004 0.000 1.130 61 Y HN 0.197 nan 8.280 nan 0.000 0.526 62 L N 0.272 121.399 121.223 -0.160 0.000 2.319 62 L HA 0.635 4.985 4.340 0.017 0.000 0.267 62 L C -0.585 176.259 176.870 -0.043 0.000 1.011 62 L CA -1.195 53.587 54.840 -0.098 0.000 0.818 62 L CB 2.511 44.444 42.059 -0.211 0.000 1.316 62 L HN -0.113 nan 8.230 nan 0.000 0.432 63 V N 2.970 122.868 119.914 -0.027 0.000 2.250 63 V HA 0.064 4.194 4.120 0.017 0.000 0.268 63 V C 0.945 177.009 176.094 -0.051 0.000 1.043 63 V CA -0.250 62.035 62.300 -0.025 0.000 0.814 63 V CB 1.081 32.893 31.823 -0.018 0.000 1.072 63 V HN 0.697 nan 8.190 nan 0.000 0.451 64 V N 1.613 121.493 119.914 -0.056 0.000 2.392 64 V HA -0.040 4.090 4.120 0.017 0.000 0.249 64 V C 0.874 176.889 176.094 -0.131 0.000 1.059 64 V CA 2.266 64.510 62.300 -0.094 0.000 1.051 64 V CB -0.477 31.296 31.823 -0.084 0.000 0.658 64 V HN 0.720 nan 8.190 nan 0.000 0.455 65 T N -0.817 113.669 114.554 -0.114 0.000 2.792 65 T HA 0.649 5.009 4.350 0.017 0.000 0.303 65 T C -1.366 173.274 174.700 -0.100 0.000 1.310 65 T CA 0.015 62.031 62.100 -0.139 0.000 1.007 65 T CB 1.471 70.218 68.868 -0.202 0.000 1.335 65 T HN 1.249 nan 8.240 nan 0.000 0.504 66 C N 2.365 121.589 119.300 -0.126 0.000 3.239 66 C HA 0.827 5.297 4.460 0.017 0.000 0.329 66 C C -0.274 174.629 174.990 -0.146 0.000 1.252 66 C CA -1.346 57.610 59.018 -0.103 0.000 1.323 66 C CB 0.247 27.932 27.740 -0.091 0.000 1.663 66 C HN 1.086 nan 8.230 nan 0.000 0.487 67 N N 0.319 118.970 118.700 -0.081 0.000 2.371 67 N HA 0.126 4.876 4.740 0.017 0.000 0.243 67 N C 0.221 175.666 175.510 -0.108 0.000 1.287 67 N CA -0.127 52.894 53.050 -0.049 0.000 0.911 67 N CB 0.178 38.687 38.487 0.037 0.000 1.142 67 N HN 0.773 nan 8.380 nan 0.000 0.451 68 Y N -1.279 119.026 120.300 0.008 0.000 2.333 68 Y HA -0.145 4.419 4.550 0.023 0.000 0.290 68 Y C 2.269 178.173 175.900 0.007 0.000 1.144 68 Y CA 1.589 59.693 58.100 0.007 0.000 1.228 68 Y CB -0.218 38.248 38.460 0.010 0.000 0.985 68 Y HN 0.706 nan 8.280 nan 0.000 0.542 69 E N 0.399 120.675 120.200 0.127 0.000 2.085 69 E HA -0.227 4.134 4.350 0.017 0.000 0.194 69 E C 2.209 178.832 176.600 0.038 0.000 0.994 69 E CA 1.493 57.939 56.400 0.077 0.000 0.801 69 E CB -0.320 29.415 29.700 0.059 0.000 0.743 69 E HN 0.362 nan 8.360 nan 0.000 0.453 70 A N 0.239 123.064 122.820 0.008 0.000 1.970 70 A HA -0.037 4.293 4.320 0.017 0.000 0.216 70 A C 2.099 179.663 177.584 -0.033 0.000 1.170 70 A CA 1.071 53.099 52.037 -0.016 0.000 0.645 70 A CB -0.280 18.702 19.000 -0.031 0.000 0.816 70 A HN 0.162 nan 8.150 nan 0.000 0.447 71 R N 0.005 120.465 120.500 -0.066 0.000 2.189 71 R HA -0.069 4.281 4.340 0.017 0.000 0.223 71 R C 1.866 178.159 176.300 -0.011 0.000 1.092 71 R CA 1.324 57.377 56.100 -0.079 0.000 0.989 71 R CB -0.181 30.009 30.300 -0.183 0.000 0.876 71 R HN 0.502 nan 8.270 nan 0.000 0.457 72 K N 0.301 120.715 120.400 0.023 0.000 2.062 72 K HA -0.065 4.265 4.320 0.017 0.000 0.205 72 K C 0.967 177.577 176.600 0.017 0.000 1.051 72 K CA 0.866 57.175 56.287 0.036 0.000 0.941 72 K CB 0.045 32.575 32.500 0.051 0.000 0.719 72 K HN -0.000 nan 8.250 nan 0.000 0.440 73 L N 0.452 121.681 121.223 0.010 0.000 2.718 73 L HA 0.120 4.471 4.340 0.017 0.000 0.242 73 L C 1.157 178.026 176.870 -0.002 0.000 1.203 73 L CA 0.866 55.709 54.840 0.005 0.000 1.011 73 L CB -0.363 41.699 42.059 0.006 0.000 1.250 73 L HN 0.466 nan 8.230 nan 0.000 0.437 74 G N -1.871 106.926 108.800 -0.006 0.000 2.320 74 G HA2 -0.287 3.683 3.960 0.017 0.000 0.242 74 G HA3 -0.287 3.683 3.960 0.017 0.000 0.242 74 G C 0.485 175.372 174.900 -0.021 0.000 1.033 74 G CA 0.053 45.146 45.100 -0.011 0.000 0.620 74 G HN 0.136 nan 8.290 nan 0.000 0.517 75 V N 1.925 121.824 119.914 -0.026 0.000 2.557 75 V HA 0.455 4.586 4.120 0.017 0.000 0.301 75 V C 0.873 176.934 176.094 -0.055 0.000 1.026 75 V CA 1.466 63.744 62.300 -0.036 0.000 1.137 75 V CB 0.336 32.135 31.823 -0.039 0.000 0.917 75 V HN 0.997 nan 8.190 nan 0.000 0.484 76 K N 4.699 125.067 120.400 -0.052 0.000 2.267 76 K HA 0.572 4.902 4.320 0.017 0.000 0.246 76 K C -0.081 176.476 176.600 -0.072 0.000 0.954 76 K CA -1.044 55.204 56.287 -0.064 0.000 0.824 76 K CB 0.982 33.453 32.500 -0.048 0.000 1.167 76 K HN 0.694 nan 8.250 nan 0.000 0.431 77 K N 1.180 121.525 120.400 -0.091 0.000 2.489 77 K HA 0.190 4.520 4.320 0.017 0.000 0.278 77 K C -0.198 176.355 176.600 -0.079 0.000 1.000 77 K CA 0.265 56.493 56.287 -0.099 0.000 1.012 77 K CB -0.201 32.230 32.500 -0.114 0.000 0.903 77 K HN 0.622 nan 8.250 nan 0.000 0.485 78 L N 1.641 122.816 121.223 -0.079 0.000 3.664 78 L HA -0.244 4.106 4.340 0.017 0.000 0.560 78 L C -0.515 176.332 176.870 -0.038 0.000 1.285 78 L CA 0.298 55.099 54.840 -0.065 0.000 0.864 78 L CB -1.411 40.603 42.059 -0.074 0.000 1.512 78 L HN 0.744 nan 8.230 nan 0.000 0.853 79 M N 0.906 120.492 119.600 -0.024 0.000 2.464 79 M HA 0.479 4.969 4.480 0.017 0.000 0.308 79 M C 0.122 176.440 176.300 0.030 0.000 1.127 79 M CA -0.588 54.712 55.300 -0.001 0.000 0.913 79 M CB 1.577 34.169 32.600 -0.014 0.000 1.689 79 M HN 0.172 nan 8.290 nan 0.000 0.445 80 N N 2.133 120.869 118.700 0.059 0.000 2.353 80 N HA -0.019 4.731 4.740 0.017 0.000 0.248 80 N C 0.938 176.490 175.510 0.069 0.000 1.240 80 N CA 0.082 53.194 53.050 0.103 0.000 0.862 80 N CB 1.213 39.745 38.487 0.075 0.000 1.086 80 N HN 0.555 nan 8.380 nan 0.000 0.453 81 V N 3.276 123.245 119.914 0.091 0.000 2.324 81 V HA -0.340 3.790 4.120 0.017 0.000 0.250 81 V C 2.840 178.957 176.094 0.038 0.000 1.060 81 V CA 2.781 65.116 62.300 0.059 0.000 1.042 81 V CB -0.766 31.101 31.823 0.073 0.000 0.650 81 V HN 0.826 nan 8.190 nan 0.000 0.450 82 R N 0.404 120.926 120.500 0.036 0.000 2.070 82 R HA -0.246 4.104 4.340 0.017 0.000 0.232 82 R C 1.963 178.270 176.300 0.011 0.000 1.138 82 R CA 2.217 58.328 56.100 0.017 0.000 0.936 82 R CB -1.657 28.647 30.300 0.006 0.000 0.839 82 R HN 0.600 nan 8.270 nan 0.000 0.429 83 D N 0.133 120.539 120.400 0.011 0.000 2.311 83 D HA -0.019 4.632 4.640 0.017 0.000 0.212 83 D C 1.899 178.202 176.300 0.004 0.000 0.972 83 D CA 1.385 55.387 54.000 0.005 0.000 0.887 83 D CB -0.035 40.768 40.800 0.004 0.000 0.915 83 D HN 0.624 nan 8.370 nan 0.000 0.497 84 A N 0.169 122.994 122.820 0.009 0.000 1.935 84 A HA -0.043 4.287 4.320 0.017 0.000 0.214 84 A C 1.962 179.548 177.584 0.004 0.000 1.178 84 A CA 0.745 52.784 52.037 0.004 0.000 0.640 84 A CB 0.035 19.039 19.000 0.007 0.000 0.825 84 A HN 0.050 nan 8.150 nan 0.000 0.447 85 K N 0.006 120.410 120.400 0.008 0.000 2.243 85 K HA -0.054 4.277 4.320 0.017 0.000 0.201 85 K C 1.328 177.931 176.600 0.005 0.000 1.051 85 K CA 1.114 57.405 56.287 0.007 0.000 0.970 85 K CB 0.044 32.550 32.500 0.010 0.000 0.755 85 K HN 0.776 nan 8.250 nan 0.000 0.465 86 E N 0.661 120.863 120.200 0.003 0.000 2.365 86 E HA -0.049 4.311 4.350 0.017 0.000 0.188 86 E C 1.181 177.781 176.600 0.000 0.000 1.102 86 E CA 0.494 56.895 56.400 0.001 0.000 0.927 86 E CB 0.399 30.099 29.700 0.000 0.000 1.073 86 E HN -0.066 nan 8.360 nan 0.000 0.467 87 K N -0.436 119.964 120.400 0.000 0.000 2.548 87 K HA 0.210 4.541 4.320 0.017 0.000 0.209 87 K C -0.817 175.782 176.600 -0.001 0.000 1.420 87 K CA 0.249 56.535 56.287 -0.002 0.000 0.985 87 K CB 1.320 33.818 32.500 -0.004 0.000 1.249 87 K HN 0.183 nan 8.250 nan 0.000 0.557 88 C N 2.196 121.497 119.300 0.001 0.000 3.432 88 C HA 0.498 4.968 4.460 0.017 0.000 0.242 88 C C -2.639 172.353 174.990 0.004 0.000 1.152 88 C CA -1.591 57.428 59.018 0.002 0.000 1.242 88 C CB 0.262 28.003 27.740 0.000 0.000 1.802 88 C HN 0.161 nan 8.230 nan 0.000 0.577 89 P HA 0.016 nan 4.420 nan 0.000 0.290 89 P C 0.540 177.844 177.300 0.007 0.000 1.584 89 P CA 0.987 64.091 63.100 0.006 0.000 0.813 89 P CB -0.491 31.212 31.700 0.005 0.000 1.775 90 Q N -3.066 116.738 119.800 0.007 0.000 1.818 90 Q HA 0.111 4.461 4.340 0.017 0.000 0.183 90 Q C 0.257 176.262 176.000 0.009 0.000 0.734 90 Q CA -0.460 55.348 55.803 0.008 0.000 0.833 90 Q CB -0.564 28.179 28.738 0.008 0.000 1.217 90 Q HN 0.025 nan 8.270 nan 0.000 0.401 91 L N 3.181 124.409 121.223 0.008 0.000 2.628 91 L HA 0.095 4.446 4.340 0.017 0.000 0.274 91 L C -0.461 176.415 176.870 0.010 0.000 1.209 91 L CA 0.361 55.206 54.840 0.007 0.000 0.930 91 L CB 0.881 42.943 42.059 0.004 0.000 1.183 91 L HN 0.053 nan 8.230 nan 0.000 0.492 92 V N 7.216 127.136 119.914 0.011 0.000 2.530 92 V HA 0.263 4.393 4.120 0.017 0.000 0.282 92 V C 0.428 176.531 176.094 0.015 0.000 1.048 92 V CA -0.353 61.955 62.300 0.013 0.000 0.997 92 V CB 1.056 32.888 31.823 0.015 0.000 0.987 92 V HN 0.607 nan 8.190 nan 0.000 0.477 93 L N 5.834 127.067 121.223 0.018 0.000 2.362 93 L HA 0.808 5.158 4.340 0.017 0.000 0.271 93 L C -0.524 176.361 176.870 0.026 0.000 1.002 93 L CA -0.856 53.996 54.840 0.021 0.000 0.818 93 L CB 2.091 44.164 42.059 0.022 0.000 1.298 93 L HN 0.576 nan 8.230 nan 0.000 0.420 94 V N -1.061 118.873 119.914 0.033 0.000 2.876 94 V HA 0.498 4.629 4.120 0.017 0.000 0.312 94 V C -0.557 175.567 176.094 0.049 0.000 1.085 94 V CA -0.803 61.520 62.300 0.038 0.000 0.945 94 V CB 1.877 33.726 31.823 0.044 0.000 1.017 94 V HN 0.830 nan 8.190 nan 0.000 0.428 95 N N 2.240 120.965 118.700 0.041 0.000 2.470 95 N HA 0.329 5.080 4.740 0.017 0.000 0.268 95 N C 0.570 176.120 175.510 0.067 0.000 1.136 95 N CA 0.587 53.664 53.050 0.045 0.000 0.961 95 N CB 1.786 40.288 38.487 0.025 0.000 1.067 95 N HN 1.182 nan 8.380 nan 0.000 0.468 96 G N 2.845 111.709 108.800 0.107 0.000 4.044 96 G HA2 0.080 4.050 3.960 0.017 0.000 0.297 96 G HA3 0.080 4.050 3.960 0.017 0.000 0.297 96 G C 0.780 175.765 174.900 0.143 0.000 1.101 96 G CA -0.242 44.974 45.100 0.194 0.000 0.884 96 G HN 0.662 nan 8.290 nan 0.000 0.538 97 E N 0.149 120.385 120.200 0.061 0.000 2.152 97 E HA -0.066 4.295 4.350 0.017 0.000 0.192 97 E C 0.304 176.915 176.600 0.018 0.000 0.983 97 E CA 0.402 56.828 56.400 0.043 0.000 0.818 97 E CB 0.262 29.978 29.700 0.027 0.000 0.758 97 E HN 0.313 nan 8.360 nan 0.000 0.467 98 D N 0.247 120.623 120.400 -0.040 0.000 2.347 98 D HA 0.041 4.692 4.640 0.017 0.000 0.235 98 D C 0.486 176.664 176.300 -0.203 0.000 1.149 98 D CA -0.023 53.925 54.000 -0.086 0.000 0.850 98 D CB 0.849 41.586 40.800 -0.106 0.000 1.061 98 D HN 0.014 nan 8.370 nan 0.000 0.487 99 L N 3.010 124.180 121.223 -0.088 0.000 2.599 99 L HA -0.014 4.336 4.340 0.017 0.000 0.230 99 L C 1.981 178.780 176.870 -0.118 0.000 1.141 99 L CA 0.078 54.883 54.840 -0.057 0.000 0.877 99 L CB -0.412 41.817 42.059 0.283 0.000 1.009 99 L HN 0.394 nan 8.230 nan 0.000 0.447 100 T N 0.390 114.855 114.554 -0.148 0.000 2.592 100 T HA -0.292 4.068 4.350 0.017 0.000 0.267 100 T C 2.023 176.637 174.700 -0.143 0.000 1.060 100 T CA 1.877 63.912 62.100 -0.108 0.000 1.167 100 T CB -0.196 68.608 68.868 -0.107 0.000 0.863 100 T HN 0.391 nan 8.240 nan 0.000 0.431 101 R N -0.324 119.999 120.500 -0.295 0.000 2.115 101 R HA 0.026 4.376 4.340 0.017 0.000 0.226 101 R C 2.419 178.649 176.300 -0.117 0.000 1.100 101 R CA 1.171 57.135 56.100 -0.228 0.000 0.980 101 R CB -0.390 29.738 30.300 -0.287 0.000 0.875 101 R HN 0.589 nan 8.270 nan 0.000 0.445 102 Y N 0.151 120.397 120.300 -0.090 0.000 2.163 102 Y HA -0.172 4.389 4.550 0.018 0.000 0.288 102 Y C 2.719 178.727 175.900 0.180 0.000 1.136 102 Y CA 0.637 58.728 58.100 -0.015 0.000 1.147 102 Y CB -0.170 38.223 38.460 -0.110 0.000 0.987 102 Y HN -0.002 nan 8.280 nan 0.000 0.509 103 R N 1.109 121.709 120.500 0.167 0.000 2.091 103 R HA -0.209 4.141 4.340 0.017 0.000 0.238 103 R C 1.834 178.139 176.300 0.009 0.000 1.136 103 R CA 2.024 58.009 56.100 -0.192 0.000 0.959 103 R CB -0.214 30.024 30.300 -0.103 0.000 0.856 103 R HN 0.451 nan 8.270 nan 0.000 0.437 104 E N -0.104 120.137 120.200 0.069 0.000 2.077 104 E HA -0.230 4.131 4.350 0.017 0.000 0.193 104 E C 1.900 178.580 176.600 0.133 0.000 0.989 104 E CA 1.506 57.964 56.400 0.097 0.000 0.800 104 E CB -0.112 29.613 29.700 0.041 0.000 0.746 104 E HN 0.208 nan 8.360 nan 0.000 0.452 105 M N 0.476 120.179 119.600 0.171 0.000 2.175 105 M HA -0.113 4.377 4.480 0.017 0.000 0.264 105 M C 2.262 178.706 176.300 0.239 0.000 1.063 105 M CA 1.295 56.735 55.300 0.234 0.000 1.119 105 M CB -0.271 32.516 32.600 0.310 0.000 1.377 105 M HN -0.063 nan 8.290 nan 0.000 0.415 106 S N -0.959 114.874 115.700 0.222 0.000 2.370 106 S HA -0.198 4.283 4.470 0.017 0.000 0.226 106 S C 1.900 176.342 174.600 -0.264 0.000 1.033 106 S CA 1.531 59.652 58.200 -0.132 0.000 1.011 106 S CB -0.469 62.511 63.200 -0.367 0.000 0.852 106 S HN 0.652 nan 8.310 nan 0.000 0.457 107 Y N 1.276 121.534 120.300 -0.071 0.000 2.314 107 Y HA 0.112 4.672 4.550 0.018 0.000 0.293 107 Y C 2.443 178.335 175.900 -0.014 0.000 1.129 107 Y CA 1.072 59.139 58.100 -0.056 0.000 1.201 107 Y CB -0.013 38.410 38.460 -0.062 0.000 0.999 107 Y HN 0.214 nan 8.280 nan 0.000 0.541 108 K N -0.525 119.952 120.400 0.127 0.000 2.097 108 K HA -0.140 4.190 4.320 0.017 0.000 0.206 108 K C 1.969 178.607 176.600 0.065 0.000 1.049 108 K CA 1.391 57.735 56.287 0.096 0.000 0.933 108 K CB -0.371 32.182 32.500 0.089 0.000 0.717 108 K HN 0.121 nan 8.250 nan 0.000 0.442 109 V N 1.204 121.137 119.914 0.031 0.000 2.295 109 V HA -0.250 3.880 4.120 0.017 0.000 0.246 109 V C 2.149 178.234 176.094 -0.015 0.000 1.049 109 V CA 2.109 64.408 62.300 -0.002 0.000 1.024 109 V CB -0.600 31.184 31.823 -0.064 0.000 0.648 109 V HN 0.393 nan 8.190 nan 0.000 0.447 110 T N -0.415 114.107 114.554 -0.053 0.000 2.684 110 T HA -0.240 4.121 4.350 0.017 0.000 0.267 110 T C 1.799 176.527 174.700 0.046 0.000 1.036 110 T CA 1.838 63.920 62.100 -0.031 0.000 1.148 110 T CB -0.288 68.533 68.868 -0.078 0.000 0.863 110 T HN 0.584 nan 8.240 nan 0.000 0.436 111 E N 0.572 120.819 120.200 0.078 0.000 2.110 111 E HA -0.074 4.286 4.350 0.017 0.000 0.193 111 E C 2.207 178.861 176.600 0.091 0.000 0.988 111 E CA 0.736 57.189 56.400 0.088 0.000 0.804 111 E CB -0.270 29.483 29.700 0.090 0.000 0.745 111 E HN 0.395 nan 8.360 nan 0.000 0.458 112 L N 0.841 122.122 121.223 0.098 0.000 2.046 112 L HA -0.179 4.171 4.340 0.017 0.000 0.208 112 L C 2.141 179.159 176.870 0.247 0.000 1.077 112 L CA 1.090 56.016 54.840 0.143 0.000 0.747 112 L CB -0.040 42.102 42.059 0.139 0.000 0.896 112 L HN 0.155 nan 8.230 nan 0.000 0.432 113 L N -0.440 120.890 121.223 0.177 0.000 2.093 113 L HA -0.187 4.163 4.340 0.017 0.000 0.208 113 L C 2.423 179.429 176.870 0.226 0.000 1.085 113 L CA 1.200 56.155 54.840 0.191 0.000 0.755 113 L CB -0.581 41.496 42.059 0.031 0.000 0.904 113 L HN 0.320 nan 8.230 nan 0.000 0.435 114 E N -0.011 120.276 120.200 0.145 0.000 2.204 114 E HA -0.262 4.098 4.350 0.017 0.000 0.195 114 E C 1.996 178.662 176.600 0.109 0.000 0.990 114 E CA 0.878 57.347 56.400 0.114 0.000 0.821 114 E CB 0.022 29.773 29.700 0.084 0.000 0.750 114 E HN 0.450 nan 8.360 nan 0.000 0.477 115 E N -0.110 120.154 120.200 0.108 0.000 2.150 115 E HA -0.161 4.199 4.350 0.017 0.000 0.193 115 E C 1.459 178.034 176.600 -0.041 0.000 0.985 115 E CA 0.668 57.071 56.400 0.004 0.000 0.814 115 E CB 0.039 29.700 29.700 -0.065 0.000 0.752 115 E HN 0.206 nan 8.360 nan 0.000 0.466 116 F N 0.140 120.099 119.950 0.015 0.000 2.206 116 F HA 0.031 4.569 4.527 0.018 0.000 0.298 116 F C 1.022 176.832 175.800 0.017 0.000 1.090 116 F CA 0.709 58.718 58.000 0.015 0.000 1.323 116 F CB 0.489 39.497 39.000 0.014 0.000 1.028 116 F HN -0.188 nan 8.300 nan 0.000 0.492 117 S N -0.662 115.166 115.700 0.213 0.000 2.511 117 S HA 0.175 4.656 4.470 0.017 0.000 0.283 117 S C -2.018 172.642 174.600 0.101 0.000 1.078 117 S CA -1.036 57.242 58.200 0.130 0.000 0.994 117 S CB 0.981 64.262 63.200 0.136 0.000 1.171 117 S HN -0.164 nan 8.310 nan 0.000 0.444 118 P HA -0.113 nan 4.420 nan 0.000 0.218 118 P C 0.464 177.800 177.300 0.060 0.000 1.150 118 P CA 1.101 64.237 63.100 0.061 0.000 0.841 118 P CB -0.119 31.608 31.700 0.045 0.000 0.784 119 V N 1.890 121.840 119.914 0.060 0.000 2.313 119 V HA 0.101 4.231 4.120 0.017 0.000 0.252 119 V C 0.400 176.536 176.094 0.070 0.000 1.112 119 V CA -0.076 62.258 62.300 0.057 0.000 0.984 119 V CB 0.514 32.366 31.823 0.047 0.000 1.157 119 V HN -0.176 nan 8.190 nan 0.000 0.493 120 V N 4.246 124.203 119.914 0.072 0.000 2.487 120 V HA 0.437 4.567 4.120 0.017 0.000 0.298 120 V C -0.105 176.041 176.094 0.087 0.000 1.028 120 V CA -0.706 61.642 62.300 0.081 0.000 0.860 120 V CB 2.128 33.990 31.823 0.065 0.000 0.991 120 V HN 0.845 nan 8.190 nan 0.000 0.427 121 E N 4.739 125.017 120.200 0.130 0.000 2.151 121 E HA 0.504 4.864 4.350 0.017 0.000 0.275 121 E C -0.485 176.210 176.600 0.158 0.000 0.936 121 E CA -0.778 55.708 56.400 0.144 0.000 0.777 121 E CB 1.130 30.926 29.700 0.160 0.000 1.108 121 E HN 0.596 nan 8.360 nan 0.000 0.401 122 R N 3.030 123.581 120.500 0.086 0.000 2.459 122 R HA 0.421 4.772 4.340 0.017 0.000 0.281 122 R C -0.677 175.677 176.300 0.090 0.000 1.050 122 R CA -0.786 55.333 56.100 0.031 0.000 1.055 122 R CB 0.798 31.072 30.300 -0.044 0.000 1.045 122 R HN 0.330 nan 8.270 nan 0.000 0.495 123 L N 1.826 123.088 121.223 0.065 0.000 2.485 123 L HA 0.426 4.776 4.340 0.017 0.000 0.260 123 L C -0.008 176.885 176.870 0.038 0.000 0.998 123 L CA 0.574 55.474 54.840 0.100 0.000 0.883 123 L CB 1.323 43.513 42.059 0.219 0.000 1.196 123 L HN 0.918 nan 8.230 nan 0.000 0.443 124 G N 3.022 111.858 108.800 0.060 0.000 2.750 124 G HA2 -0.309 3.661 3.960 0.017 0.000 0.228 124 G HA3 -0.309 3.661 3.960 0.017 0.000 0.228 124 G C 0.457 175.470 174.900 0.187 0.000 1.367 124 G CA 0.260 45.400 45.100 0.067 0.000 0.871 124 G HN 0.508 nan 8.290 nan 0.000 0.560 125 F N 0.535 120.419 119.950 -0.110 0.000 2.710 125 F HA 0.137 4.674 4.527 0.016 0.000 0.298 125 F C 2.154 177.665 175.800 -0.482 0.000 1.137 125 F CA 0.852 58.748 58.000 -0.174 0.000 1.444 125 F CB 0.274 39.335 39.000 0.103 0.000 1.111 125 F HN 0.537 nan 8.300 nan 0.000 0.580 126 D N -1.890 118.340 120.400 -0.283 0.000 2.520 126 D HA 0.063 4.713 4.640 0.017 0.000 0.223 126 D C -0.120 175.959 176.300 -0.368 0.000 1.186 126 D CA -0.001 53.675 54.000 -0.539 0.000 0.821 126 D CB -0.268 40.232 40.800 -0.499 0.000 1.072 126 D HN 0.106 nan 8.370 nan 0.000 0.518 127 E N 0.148 120.183 120.200 -0.276 0.000 2.199 127 E HA 0.494 4.854 4.350 0.017 0.000 0.269 127 E C -0.760 175.659 176.600 -0.301 0.000 0.899 127 E CA -0.860 55.338 56.400 -0.338 0.000 0.772 127 E CB 1.557 31.127 29.700 -0.217 0.000 1.155 127 E HN 0.034 nan 8.360 nan 0.000 0.408 128 N N 2.103 120.560 118.700 -0.406 0.000 2.235 128 N HA 0.397 5.147 4.740 0.017 0.000 0.293 128 N C -1.452 173.883 175.510 -0.292 0.000 1.083 128 N CA -0.480 52.428 53.050 -0.237 0.000 0.801 128 N CB 1.641 40.025 38.487 -0.172 0.000 1.559 128 N HN 0.237 nan 8.380 nan 0.000 0.472 129 F N 0.689 120.641 119.950 0.002 0.000 2.469 129 F HA 0.537 5.075 4.527 0.018 0.000 0.332 129 F C 0.136 175.941 175.800 0.009 0.000 1.103 129 F CA -0.735 57.288 58.000 0.037 0.000 0.979 129 F CB 1.779 40.816 39.000 0.061 0.000 1.137 129 F HN -0.026 nan 8.300 nan 0.000 0.463 130 V N 1.934 121.964 119.914 0.194 0.000 2.638 130 V HA 0.245 4.375 4.120 0.017 0.000 0.306 130 V C -0.975 175.182 176.094 0.105 0.000 1.052 130 V CA -0.931 61.436 62.300 0.112 0.000 0.885 130 V CB 1.918 33.770 31.823 0.048 0.000 0.999 130 V HN 0.616 nan 8.190 nan 0.000 0.424 131 D N 4.034 124.485 120.400 0.084 0.000 2.365 131 D HA 0.304 4.954 4.640 0.017 0.000 0.237 131 D C 0.552 176.887 176.300 0.059 0.000 1.190 131 D CA -0.063 53.975 54.000 0.064 0.000 0.867 131 D CB 1.492 42.319 40.800 0.046 0.000 1.050 131 D HN 0.511 nan 8.370 nan 0.000 0.491 132 L N 2.993 124.249 121.223 0.055 0.000 2.607 132 L HA 0.009 4.359 4.340 0.017 0.000 0.228 132 L C 2.123 179.021 176.870 0.047 0.000 1.123 132 L CA -0.029 54.843 54.840 0.053 0.000 0.890 132 L CB -0.051 42.035 42.059 0.045 0.000 1.103 132 L HN 0.330 nan 8.230 nan 0.000 0.468 133 T N -0.065 114.514 114.554 0.041 0.000 2.597 133 T HA -0.328 4.033 4.350 0.017 0.000 0.267 133 T C 1.699 176.419 174.700 0.034 0.000 1.053 133 T CA 2.119 64.240 62.100 0.034 0.000 1.165 133 T CB -0.125 68.760 68.868 0.028 0.000 0.863 133 T HN 0.428 nan 8.240 nan 0.000 0.427 134 E N 0.331 120.552 120.200 0.034 0.000 2.085 134 E HA -0.136 4.225 4.350 0.017 0.000 0.194 134 E C 2.259 178.881 176.600 0.037 0.000 0.994 134 E CA 1.002 57.421 56.400 0.032 0.000 0.801 134 E CB -0.213 29.506 29.700 0.032 0.000 0.743 134 E HN 0.462 nan 8.360 nan 0.000 0.453 135 M N -0.005 119.623 119.600 0.046 0.000 2.159 135 M HA -0.149 4.341 4.480 0.017 0.000 0.263 135 M C 2.110 178.439 176.300 0.048 0.000 1.063 135 M CA 1.050 56.382 55.300 0.054 0.000 1.110 135 M CB 0.159 32.805 32.600 0.076 0.000 1.374 135 M HN 0.091 nan 8.290 nan 0.000 0.411 136 V N 0.475 120.415 119.914 0.044 0.000 2.343 136 V HA -0.239 3.891 4.120 0.017 0.000 0.247 136 V C 2.315 178.429 176.094 0.033 0.000 1.051 136 V CA 1.678 64.002 62.300 0.039 0.000 1.036 136 V CB -0.683 31.162 31.823 0.037 0.000 0.654 136 V HN 0.447 nan 8.190 nan 0.000 0.451 137 E N 0.206 120.424 120.200 0.030 0.000 2.051 137 E HA -0.259 4.101 4.350 0.017 0.000 0.192 137 E C 2.216 178.830 176.600 0.024 0.000 0.991 137 E CA 1.500 57.915 56.400 0.025 0.000 0.799 137 E CB -0.343 29.371 29.700 0.023 0.000 0.748 137 E HN 0.584 nan 8.360 nan 0.000 0.449 138 K N 1.015 121.430 120.400 0.025 0.000 2.044 138 K HA -0.171 4.159 4.320 0.017 0.000 0.210 138 K C 2.167 178.780 176.600 0.023 0.000 1.049 138 K CA 1.346 57.647 56.287 0.022 0.000 0.927 138 K CB -0.016 32.498 32.500 0.024 0.000 0.713 138 K HN -0.036 nan 8.250 nan 0.000 0.443 139 R N 0.373 120.889 120.500 0.027 0.000 2.120 139 R HA -0.077 4.273 4.340 0.017 0.000 0.234 139 R C 2.443 178.756 176.300 0.023 0.000 1.123 139 R CA 1.206 57.322 56.100 0.027 0.000 0.975 139 R CB -0.261 30.059 30.300 0.034 0.000 0.866 139 R HN 0.290 nan 8.270 nan 0.000 0.446 140 L N 0.527 121.764 121.223 0.023 0.000 2.072 140 L HA -0.176 4.174 4.340 0.017 0.000 0.205 140 L C 2.351 179.231 176.870 0.017 0.000 1.079 140 L CA 1.341 56.193 54.840 0.020 0.000 0.752 140 L CB -0.381 41.691 42.059 0.022 0.000 0.906 140 L HN 0.226 nan 8.230 nan 0.000 0.436 141 Q N -0.561 119.249 119.800 0.016 0.000 2.297 141 Q HA -0.220 4.130 4.340 0.017 0.000 0.208 141 Q C 2.117 178.124 176.000 0.012 0.000 0.981 141 Q CA 1.016 56.827 55.803 0.013 0.000 0.876 141 Q CB 0.071 28.816 28.738 0.013 0.000 0.921 141 Q HN 0.480 nan 8.270 nan 0.000 0.446 142 Q N -0.150 119.657 119.800 0.013 0.000 2.269 142 Q HA 0.067 4.417 4.340 0.017 0.000 0.201 142 Q C 0.712 176.719 176.000 0.011 0.000 0.946 142 Q CA 0.470 56.280 55.803 0.011 0.000 0.877 142 Q CB 0.119 28.864 28.738 0.013 0.000 0.963 142 Q HN 0.383 nan 8.270 nan 0.000 0.472 143 L N 2.102 123.333 121.223 0.012 0.000 2.473 143 L HA 0.011 4.361 4.340 0.017 0.000 0.268 143 L C 0.625 177.501 176.870 0.009 0.000 1.215 143 L CA -0.075 54.772 54.840 0.011 0.000 0.823 143 L CB 0.196 42.262 42.059 0.013 0.000 1.099 143 L HN 0.027 nan 8.230 nan 0.000 0.483 144 Q N 0.442 120.247 119.800 0.008 0.000 2.215 144 Q HA 0.247 4.598 4.340 0.017 0.000 0.256 144 Q C -0.120 175.884 176.000 0.007 0.000 0.972 144 Q CA -0.572 55.235 55.803 0.007 0.000 0.889 144 Q CB 1.323 30.064 28.738 0.006 0.000 1.281 144 Q HN 0.479 nan 8.270 nan 0.000 0.456 145 S N 1.382 117.085 115.700 0.006 0.000 3.797 145 S HA 0.195 4.676 4.470 0.017 0.000 0.187 145 S C 0.484 175.087 174.600 0.005 0.000 1.165 145 S CA 0.788 58.991 58.200 0.005 0.000 1.013 145 S CB -1.180 62.023 63.200 0.004 0.000 1.456 145 S HN 0.728 nan 8.310 nan 0.000 0.442 146 D N 1.151 121.554 120.400 0.005 0.000 2.167 146 D HA -0.027 4.623 4.640 0.017 0.000 0.191 146 D C 1.110 177.413 176.300 0.006 0.000 1.452 146 D CA 0.132 54.135 54.000 0.005 0.000 1.235 146 D CB -0.557 40.245 40.800 0.004 0.000 2.541 146 D HN 0.508 nan 8.370 nan 0.000 0.275 147 E N 0.785 120.988 120.200 0.006 0.000 2.401 147 E HA 0.031 4.391 4.350 0.017 0.000 0.199 147 E C 2.012 178.617 176.600 0.008 0.000 1.023 147 E CA 1.023 57.427 56.400 0.007 0.000 0.859 147 E CB -0.051 29.653 29.700 0.007 0.000 0.780 147 E HN 0.597 nan 8.360 nan 0.000 0.523 148 L N 0.880 122.108 121.223 0.009 0.000 2.551 148 L HA -0.016 4.334 4.340 0.017 0.000 0.228 148 L C 1.320 178.198 176.870 0.013 0.000 1.153 148 L CA 0.704 55.551 54.840 0.012 0.000 0.851 148 L CB 0.115 42.181 42.059 0.012 0.000 0.959 148 L HN -0.004 nan 8.230 nan 0.000 0.451 149 S N -0.642 115.064 115.700 0.010 0.000 2.535 149 S HA 0.256 4.737 4.470 0.017 0.000 0.214 149 S C 1.560 176.165 174.600 0.009 0.000 0.980 149 S CA 0.418 58.624 58.200 0.010 0.000 0.907 149 S CB 0.568 63.772 63.200 0.007 0.000 0.790 149 S HN 0.538 nan 8.310 nan 0.000 0.510 150 A N 1.053 123.878 122.820 0.008 0.000 2.308 150 A HA 0.408 4.738 4.320 0.017 0.000 0.217 150 A C 0.702 178.290 177.584 0.006 0.000 1.216 150 A CA -0.159 51.881 52.037 0.006 0.000 0.864 150 A CB -0.053 18.949 19.000 0.004 0.000 0.902 150 A HN 0.236 nan 8.150 nan 0.000 0.499 151 V N 2.495 122.415 119.914 0.011 0.000 2.557 151 V HA 0.259 4.389 4.120 0.017 0.000 0.301 151 V C 0.862 176.961 176.094 0.009 0.000 1.026 151 V CA 1.049 63.356 62.300 0.012 0.000 1.137 151 V CB 0.137 31.972 31.823 0.019 0.000 0.917 151 V HN 0.648 nan 8.190 nan 0.000 0.484 152 T N 2.095 116.650 114.554 0.002 0.000 2.901 152 T HA 0.666 5.027 4.350 0.017 0.000 0.293 152 T C -0.524 174.168 174.700 -0.014 0.000 1.084 152 T CA -0.757 61.339 62.100 -0.007 0.000 1.008 152 T CB 1.811 70.670 68.868 -0.015 0.000 1.170 152 T HN 0.459 nan 8.240 nan 0.000 0.509 153 V N 0.879 120.777 119.914 -0.025 0.000 2.785 153 V HA 0.688 4.819 4.120 0.017 0.000 0.300 153 V C 0.008 176.070 176.094 -0.054 0.000 1.062 153 V CA -0.274 62.004 62.300 -0.036 0.000 1.029 153 V CB 1.663 33.460 31.823 -0.044 0.000 1.024 153 V HN 1.140 nan 8.190 nan 0.000 0.477 154 S N 3.995 119.661 115.700 -0.057 0.000 2.530 154 S HA 0.765 5.245 4.470 0.017 0.000 0.322 154 S C -0.043 174.494 174.600 -0.105 0.000 1.085 154 S CA 0.505 58.660 58.200 -0.076 0.000 1.096 154 S CB 0.168 63.336 63.200 -0.053 0.000 0.988 154 S HN 2.266 nan 8.310 nan 0.000 0.466 155 G N 4.120 112.814 108.800 -0.177 0.000 2.587 155 G HA2 -0.120 3.850 3.960 0.017 0.000 0.212 155 G HA3 -0.120 3.850 3.960 0.017 0.000 0.212 155 G C -0.870 173.825 174.900 -0.340 0.000 1.327 155 G CA -0.766 44.168 45.100 -0.277 0.000 0.898 155 G HN 0.861 nan 8.290 nan 0.000 0.551 156 H N -0.962 117.985 119.070 -0.205 0.000 2.615 156 H HA 0.466 5.020 4.556 -0.003 0.000 0.363 156 H C 0.068 175.343 175.328 -0.089 0.000 1.148 156 H CA 0.414 56.307 56.048 -0.257 0.000 1.401 156 H CB 1.357 30.791 29.762 -0.548 0.000 1.461 156 H HN 0.400 nan 8.280 nan 0.000 0.588 157 V N 3.626 123.580 119.914 0.066 0.000 2.384 157 V HA 0.002 4.132 4.120 0.017 0.000 0.287 157 V C -0.166 176.004 176.094 0.127 0.000 1.020 157 V CA -0.788 61.553 62.300 0.068 0.000 0.850 157 V CB 0.764 32.588 31.823 0.002 0.000 0.987 157 V HN 0.624 nan 8.190 nan 0.000 0.436 158 Y N 5.723 126.066 120.300 0.072 0.000 2.805 158 Y HA -0.044 4.520 4.550 0.022 0.000 0.337 158 Y C 1.378 177.282 175.900 0.006 0.000 1.252 158 Y CA 1.400 59.549 58.100 0.082 0.000 1.515 158 Y CB 0.143 38.636 38.460 0.055 0.000 1.305 158 Y HN 0.912 nan 8.280 nan 0.000 0.600 159 N N 3.038 121.161 118.700 -0.963 0.000 2.693 159 N HA -0.367 4.383 4.740 0.017 0.000 0.249 159 N C -0.018 175.297 175.510 -0.324 0.000 1.119 159 N CA 1.463 54.043 53.050 -0.783 0.000 0.717 159 N CB -1.622 36.301 38.487 -0.939 0.000 1.071 159 N HN 0.827 nan 8.380 nan 0.000 0.555 160 N N -0.682 117.917 118.700 -0.168 0.000 2.710 160 N HA -0.294 4.456 4.740 0.017 0.000 0.249 160 N C -0.467 175.001 175.510 -0.070 0.000 1.059 160 N CA 1.434 54.439 53.050 -0.076 0.000 0.720 160 N CB -0.608 37.844 38.487 -0.059 0.000 0.983 160 N HN 0.746 nan 8.380 nan 0.000 0.544 161 Q N -0.042 119.716 119.800 -0.069 0.000 2.364 161 Q HA 0.206 4.556 4.340 0.017 0.000 0.267 161 Q C -0.524 175.467 176.000 -0.014 0.000 0.999 161 Q CA -0.026 55.754 55.803 -0.037 0.000 0.886 161 Q CB 0.525 29.252 28.738 -0.019 0.000 1.243 161 Q HN 0.414 nan 8.270 nan 0.000 0.415 162 S N 3.250 118.959 115.700 0.015 0.000 2.549 162 S HA 0.239 4.720 4.470 0.017 0.000 0.279 162 S C 0.085 174.732 174.600 0.078 0.000 1.321 162 S CA -0.363 57.858 58.200 0.036 0.000 1.054 162 S CB 0.305 63.532 63.200 0.044 0.000 0.899 162 S HN 0.452 nan 8.310 nan 0.000 0.497 163 I N 3.315 123.930 120.570 0.076 0.000 2.428 163 I HA 0.223 4.404 4.170 0.017 0.000 0.289 163 I C 0.426 176.672 176.117 0.215 0.000 1.019 163 I CA -0.394 60.999 61.300 0.156 0.000 1.351 163 I CB 0.722 38.765 38.000 0.073 0.000 1.412 163 I HN 0.460 nan 8.210 nan 0.000 0.513 164 N N 6.522 125.447 118.700 0.375 0.000 2.518 164 N HA 0.274 5.024 4.740 0.017 0.000 0.254 164 N C 0.400 175.946 175.510 0.060 0.000 0.979 164 N CA -0.328 52.776 53.050 0.090 0.000 0.930 164 N CB 1.328 39.753 38.487 -0.103 0.000 1.152 164 N HN 0.600 nan 8.380 nan 0.000 0.505 165 L N 2.784 124.038 121.223 0.051 0.000 2.450 165 L HA -0.037 4.313 4.340 0.017 0.000 0.224 165 L C 1.511 178.388 176.870 0.012 0.000 1.149 165 L CA 0.846 55.710 54.840 0.041 0.000 0.816 165 L CB 0.042 42.119 42.059 0.030 0.000 0.932 165 L HN 0.530 nan 8.230 nan 0.000 0.449 166 L N -1.312 119.901 121.223 -0.017 0.000 2.607 166 L HA 0.100 4.451 4.340 0.017 0.000 0.228 166 L C 0.521 177.359 176.870 -0.054 0.000 1.123 166 L CA -0.066 54.758 54.840 -0.027 0.000 0.890 166 L CB -0.047 41.995 42.059 -0.028 0.000 1.103 166 L HN 0.089 nan 8.230 nan 0.000 0.468 167 D N 0.746 121.086 120.400 -0.099 0.000 2.380 167 D HA 0.015 4.665 4.640 0.017 0.000 0.230 167 D C 1.041 177.316 176.300 -0.042 0.000 1.154 167 D CA 0.089 53.994 54.000 -0.158 0.000 0.859 167 D CB 2.132 42.630 40.800 -0.502 0.000 1.045 167 D HN -0.153 nan 8.370 nan 0.000 0.495 168 V N 5.505 125.409 119.914 -0.016 0.000 2.453 168 V HA -0.249 3.881 4.120 0.017 0.000 0.252 168 V C 2.126 178.251 176.094 0.053 0.000 1.068 168 V CA 1.708 64.020 62.300 0.019 0.000 1.070 168 V CB -0.234 31.596 31.823 0.012 0.000 0.664 168 V HN 0.618 nan 8.190 nan 0.000 0.461 169 L N -0.996 120.266 121.223 0.066 0.000 2.056 169 L HA -0.125 4.225 4.340 0.017 0.000 0.207 169 L C 2.573 179.562 176.870 0.199 0.000 1.078 169 L CA 1.652 56.563 54.840 0.119 0.000 0.749 169 L CB -0.891 41.245 42.059 0.130 0.000 0.901 169 L HN 0.381 nan 8.230 nan 0.000 0.433 170 H N -0.175 118.907 119.070 0.020 0.000 2.321 170 H HA -0.123 4.444 4.556 0.019 0.000 0.300 170 H C 2.243 177.582 175.328 0.018 0.000 1.087 170 H CA 1.256 57.316 56.048 0.021 0.000 1.319 170 H CB -0.103 29.670 29.762 0.019 0.000 1.379 170 H HN 0.086 nan 8.280 nan 0.000 0.501 171 I N 0.578 121.238 120.570 0.150 0.000 2.163 171 I HA -0.243 3.937 4.170 0.017 0.000 0.243 171 I C 2.319 178.471 176.117 0.059 0.000 1.085 171 I CA 1.250 62.598 61.300 0.081 0.000 1.347 171 I CB -0.807 37.227 38.000 0.057 0.000 1.044 171 I HN 0.209 nan 8.210 nan 0.000 0.408 172 R N 0.307 120.843 120.500 0.061 0.000 2.081 172 R HA -0.125 4.225 4.340 0.017 0.000 0.235 172 R C 2.377 178.701 176.300 0.041 0.000 1.131 172 R CA 1.148 57.276 56.100 0.047 0.000 0.960 172 R CB -0.329 29.999 30.300 0.046 0.000 0.856 172 R HN 0.302 nan 8.270 nan 0.000 0.436 173 L N 0.336 121.584 121.223 0.043 0.000 2.093 173 L HA -0.156 4.194 4.340 0.017 0.000 0.208 173 L C 2.225 179.103 176.870 0.014 0.000 1.085 173 L CA 0.980 55.835 54.840 0.025 0.000 0.755 173 L CB -0.296 41.770 42.059 0.011 0.000 0.904 173 L HN 0.223 nan 8.230 nan 0.000 0.435 174 L N -1.148 120.084 121.223 0.016 0.000 2.093 174 L HA -0.172 4.178 4.340 0.017 0.000 0.208 174 L C 2.508 179.385 176.870 0.011 0.000 1.085 174 L CA 0.784 55.629 54.840 0.007 0.000 0.755 174 L CB -0.467 41.600 42.059 0.013 0.000 0.904 174 L HN 0.085 nan 8.230 nan 0.000 0.435 175 V N 0.254 120.180 119.914 0.020 0.000 2.343 175 V HA -0.198 3.933 4.120 0.017 0.000 0.247 175 V C 2.668 178.774 176.094 0.020 0.000 1.051 175 V CA 1.931 64.245 62.300 0.022 0.000 1.036 175 V CB -1.234 30.606 31.823 0.029 0.000 0.654 175 V HN 0.567 nan 8.190 nan 0.000 0.451 176 G N 0.365 109.177 108.800 0.020 0.000 2.469 176 G HA2 -0.326 3.645 3.960 0.017 0.000 0.219 176 G HA3 -0.326 3.645 3.960 0.017 0.000 0.219 176 G C 1.882 176.783 174.900 0.002 0.000 1.150 176 G CA 1.558 46.667 45.100 0.016 0.000 0.763 176 G HN 0.656 nan 8.290 nan 0.000 0.561 177 S N 0.000 115.700 115.700 -0.001 0.000 2.383 177 S HA -0.115 4.365 4.470 0.017 0.000 0.227 177 S C 2.203 176.791 174.600 -0.020 0.000 1.026 177 S CA 1.546 59.738 58.200 -0.012 0.000 0.981 177 S CB -0.375 62.816 63.200 -0.015 0.000 0.818 177 S HN 0.542 nan 8.310 nan 0.000 0.472 178 Q N 0.771 120.565 119.800 -0.009 0.000 2.050 178 Q HA 0.030 4.381 4.340 0.017 0.000 0.202 178 Q C 2.269 178.270 176.000 0.000 0.000 0.980 178 Q CA 1.801 57.602 55.803 -0.003 0.000 0.840 178 Q CB -0.450 28.295 28.738 0.010 0.000 0.898 178 Q HN 0.613 nan 8.270 nan 0.000 0.424 179 I N 0.571 121.144 120.570 0.004 0.000 2.226 179 I HA -0.301 3.879 4.170 0.017 0.000 0.245 179 I C 2.426 178.481 176.117 -0.103 0.000 1.100 179 I CA 0.977 62.276 61.300 -0.001 0.000 1.374 179 I CB -0.430 37.579 38.000 0.016 0.000 1.057 179 I HN 0.185 nan 8.210 nan 0.000 0.413 180 A N 0.766 123.529 122.820 -0.095 0.000 1.908 180 A HA -0.212 4.118 4.320 0.017 0.000 0.218 180 A C 2.547 180.057 177.584 -0.123 0.000 1.181 180 A CA 2.000 53.959 52.037 -0.131 0.000 0.627 180 A CB -0.876 18.078 19.000 -0.076 0.000 0.818 180 A HN 0.449 nan 8.150 nan 0.000 0.445 181 A N -0.345 122.431 122.820 -0.073 0.000 1.902 181 A HA -0.187 4.143 4.320 0.017 0.000 0.217 181 A C 1.924 179.485 177.584 -0.039 0.000 1.181 181 A CA 1.720 53.725 52.037 -0.053 0.000 0.623 181 A CB -0.540 18.438 19.000 -0.038 0.000 0.818 181 A HN 0.649 nan 8.150 nan 0.000 0.443 182 E N -0.694 119.492 120.200 -0.023 0.000 2.077 182 E HA -0.192 4.168 4.350 0.017 0.000 0.193 182 E C 2.109 178.707 176.600 -0.003 0.000 0.989 182 E CA 1.539 57.975 56.400 0.060 0.000 0.800 182 E CB -0.272 29.541 29.700 0.189 0.000 0.746 182 E HN 0.674 nan 8.360 nan 0.000 0.452 183 M N 0.108 119.504 119.600 -0.340 0.000 2.086 183 M HA -0.171 4.320 4.480 0.017 0.000 0.261 183 M C 2.288 178.488 176.300 -0.167 0.000 1.067 183 M CA 1.515 56.483 55.300 -0.552 0.000 1.116 183 M CB -0.204 31.964 32.600 -0.721 0.000 1.348 183 M HN -0.013 nan 8.290 nan 0.000 0.407 184 R N -0.209 120.223 120.500 -0.113 0.000 2.115 184 R HA -0.160 4.190 4.340 0.017 0.000 0.230 184 R C 2.117 178.444 176.300 0.045 0.000 1.111 184 R CA 1.366 57.446 56.100 -0.034 0.000 0.976 184 R CB -0.330 29.943 30.300 -0.045 0.000 0.870 184 R HN 0.306 nan 8.270 nan 0.000 0.445 185 E N 1.124 121.355 120.200 0.051 0.000 2.072 185 E HA -0.102 4.258 4.350 0.017 0.000 0.191 185 E C 1.779 178.472 176.600 0.154 0.000 0.985 185 E CA 1.517 57.981 56.400 0.107 0.000 0.801 185 E CB -0.106 29.645 29.700 0.084 0.000 0.750 185 E HN 0.277 nan 8.360 nan 0.000 0.452 186 A N 0.463 123.376 122.820 0.155 0.000 1.898 186 A HA -0.141 4.189 4.320 0.017 0.000 0.216 186 A C 2.340 180.007 177.584 0.139 0.000 1.181 186 A CA 1.768 53.913 52.037 0.180 0.000 0.620 186 A CB -0.583 18.610 19.000 0.321 0.000 0.819 186 A HN 0.361 nan 8.150 nan 0.000 0.442 187 M N -2.299 117.374 119.600 0.121 0.000 2.108 187 M HA -0.170 4.320 4.480 0.017 0.000 0.261 187 M C 2.251 178.621 176.300 0.118 0.000 1.066 187 M CA 2.009 57.371 55.300 0.102 0.000 1.107 187 M CB -0.435 32.210 32.600 0.075 0.000 1.356 187 M HN 0.631 nan 8.290 nan 0.000 0.406 188 Y N 1.145 121.467 120.300 0.037 0.000 2.153 188 Y HA -0.215 4.349 4.550 0.023 0.000 0.289 188 Y C 2.379 178.301 175.900 0.037 0.000 1.127 188 Y CA 1.835 59.956 58.100 0.035 0.000 1.131 188 Y CB -0.541 37.933 38.460 0.024 0.000 0.995 188 Y HN 0.305 nan 8.280 nan 0.000 0.505 189 N N 0.106 118.819 118.700 0.021 0.000 2.120 189 N HA -0.206 4.544 4.740 0.017 0.000 0.188 189 N C 1.482 176.948 175.510 -0.073 0.000 1.024 189 N CA 1.951 54.973 53.050 -0.047 0.000 0.852 189 N CB -0.133 38.391 38.487 0.061 0.000 1.003 189 N HN 0.604 nan 8.380 nan 0.000 0.424 190 Q N -0.546 119.242 119.800 -0.020 0.000 2.339 190 Q HA 0.177 4.527 4.340 0.017 0.000 0.205 190 Q C 1.389 177.375 176.000 -0.023 0.000 0.925 190 Q CA 0.485 56.281 55.803 -0.011 0.000 0.898 190 Q CB 0.680 29.435 28.738 0.028 0.000 1.013 190 Q HN 0.392 nan 8.270 nan 0.000 0.504 191 L N -1.914 119.290 121.223 -0.030 0.000 2.920 191 L HA 0.363 4.713 4.340 0.017 0.000 0.257 191 L C 0.908 177.747 176.870 -0.051 0.000 1.150 191 L CA 0.233 55.065 54.840 -0.013 0.000 0.959 191 L CB 0.867 42.952 42.059 0.043 0.000 1.321 191 L HN 0.271 nan 8.230 nan 0.000 0.555 192 G N 1.444 110.141 108.800 -0.173 0.000 2.143 192 G HA2 -0.265 3.705 3.960 0.017 0.000 0.248 192 G HA3 -0.265 3.705 3.960 0.017 0.000 0.248 192 G C 0.007 174.892 174.900 -0.025 0.000 0.991 192 G CA 0.123 45.068 45.100 -0.258 0.000 0.689 192 G HN 0.208 nan 8.290 nan 0.000 0.522 193 L N 1.103 122.381 121.223 0.092 0.000 2.325 193 L HA 0.715 5.065 4.340 0.017 0.000 0.278 193 L C 0.936 177.976 176.870 0.285 0.000 1.023 193 L CA -0.399 54.562 54.840 0.202 0.000 0.811 193 L CB 1.965 44.134 42.059 0.183 0.000 1.249 193 L HN 0.321 nan 8.230 nan 0.000 0.431 194 T N -0.866 113.828 114.554 0.233 0.000 2.925 194 T HA 0.895 5.256 4.350 0.017 0.000 0.285 194 T C -0.097 174.658 174.700 0.092 0.000 1.021 194 T CA -0.643 61.543 62.100 0.143 0.000 1.042 194 T CB 2.199 71.114 68.868 0.077 0.000 1.037 194 T HN 0.833 nan 8.240 nan 0.000 0.481 195 G N -0.583 108.238 108.800 0.036 0.000 2.559 195 G HA2 0.519 4.489 3.960 0.017 0.000 0.291 195 G HA3 0.519 4.489 3.960 0.017 0.000 0.291 195 G C -1.229 173.659 174.900 -0.019 0.000 1.424 195 G CA -0.744 44.361 45.100 0.008 0.000 0.786 195 G HN 1.004 nan 8.290 nan 0.000 0.485 196 C N -0.373 118.909 119.300 -0.030 0.000 2.349 196 C HA 0.991 5.461 4.460 0.017 0.000 0.361 196 C C 0.748 175.702 174.990 -0.059 0.000 1.189 196 C CA 0.344 59.351 59.018 -0.018 0.000 2.155 196 C CB 0.915 28.666 27.740 0.017 0.000 2.336 196 C HN 1.240 nan 8.230 nan 0.000 0.540 197 A N 0.476 123.282 122.820 -0.023 0.000 2.515 197 A HA 0.874 5.205 4.320 0.017 0.000 0.298 197 A C -0.605 176.997 177.584 0.029 0.000 1.059 197 A CA -0.172 51.840 52.037 -0.042 0.000 0.698 197 A CB 1.293 20.256 19.000 -0.062 0.000 1.289 197 A HN 1.300 nan 8.150 nan 0.000 0.404 198 G N -0.021 108.810 108.800 0.051 0.000 2.643 198 G HA2 0.584 4.555 3.960 0.017 0.000 0.305 198 G HA3 0.584 4.555 3.960 0.017 0.000 0.305 198 G C -1.465 173.477 174.900 0.071 0.000 1.387 198 G CA -0.430 44.720 45.100 0.083 0.000 0.982 198 G HN 0.956 nan 8.290 nan 0.000 0.501 199 V N 1.126 121.073 119.914 0.056 0.000 2.448 199 V HA 0.892 5.022 4.120 0.017 0.000 0.295 199 V C 0.326 176.444 176.094 0.040 0.000 1.025 199 V CA 0.044 62.372 62.300 0.046 0.000 0.859 199 V CB 0.867 32.707 31.823 0.029 0.000 0.988 199 V HN 1.318 nan 8.190 nan 0.000 0.431 200 A N 3.215 126.061 122.820 0.044 0.000 2.493 200 A HA 0.677 5.007 4.320 0.017 0.000 0.300 200 A C 0.604 178.207 177.584 0.033 0.000 1.152 200 A CA 0.244 52.298 52.037 0.029 0.000 0.643 200 A CB 1.013 20.021 19.000 0.013 0.000 1.316 200 A HN 1.065 nan 8.150 nan 0.000 0.469 201 S N -0.102 115.612 115.700 0.024 0.000 2.562 201 S HA 0.120 4.601 4.470 0.017 0.000 0.221 201 S C 0.416 175.024 174.600 0.014 0.000 0.975 201 S CA 0.708 58.922 58.200 0.023 0.000 0.918 201 S CB -0.866 62.347 63.200 0.023 0.000 0.772 201 S HN 1.166 nan 8.310 nan 0.000 0.531 202 N N -0.641 118.066 118.700 0.011 0.000 2.927 202 N HA 0.243 4.994 4.740 0.017 0.000 0.248 202 N C -0.318 175.188 175.510 -0.007 0.000 1.443 202 N CA -0.962 52.082 53.050 -0.011 0.000 0.870 202 N CB 0.886 39.357 38.487 -0.027 0.000 1.444 202 N HN -0.195 nan 8.380 nan 0.000 0.519 203 K N 0.145 120.496 120.400 -0.081 0.000 2.063 203 K HA -0.074 4.256 4.320 0.017 0.000 0.208 203 K C 1.801 178.389 176.600 -0.020 0.000 1.048 203 K CA 1.003 57.206 56.287 -0.142 0.000 0.928 203 K CB -0.289 31.848 32.500 -0.605 0.000 0.713 203 K HN 0.434 nan 8.250 nan 0.000 0.442 204 L N 1.012 122.194 121.223 -0.069 0.000 1.971 204 L HA -0.251 4.099 4.340 0.017 0.000 0.215 204 L C 2.184 179.029 176.870 -0.042 0.000 1.072 204 L CA 1.483 56.292 54.840 -0.051 0.000 0.758 204 L CB -0.259 41.767 42.059 -0.056 0.000 0.889 204 L HN 0.143 nan 8.230 nan 0.000 0.433 205 L N 0.140 121.341 121.223 -0.037 0.000 2.046 205 L HA -0.141 4.209 4.340 0.017 0.000 0.208 205 L C 2.900 179.749 176.870 -0.036 0.000 1.077 205 L CA 1.994 56.803 54.840 -0.052 0.000 0.747 205 L CB -1.812 40.222 42.059 -0.043 0.000 0.896 205 L HN 0.315 nan 8.230 nan 0.000 0.432 206 A N -0.537 122.300 122.820 0.027 0.000 1.902 206 A HA -0.276 4.054 4.320 0.017 0.000 0.217 206 A C 2.468 180.056 177.584 0.008 0.000 1.181 206 A CA 2.067 54.149 52.037 0.075 0.000 0.623 206 A CB -0.502 18.614 19.000 0.194 0.000 0.818 206 A HN 0.406 nan 8.150 nan 0.000 0.443 207 K N -0.406 119.931 120.400 -0.104 0.000 2.097 207 K HA 0.008 4.338 4.320 0.017 0.000 0.205 207 K C 1.821 178.280 176.600 -0.236 0.000 1.050 207 K CA 1.135 57.108 56.287 -0.523 0.000 0.938 207 K CB -0.271 31.954 32.500 -0.457 0.000 0.718 207 K HN 0.466 nan 8.250 nan 0.000 0.442 208 L N 0.172 121.316 121.223 -0.132 0.000 2.109 208 L HA -0.104 4.246 4.340 0.017 0.000 0.207 208 L C 2.317 179.132 176.870 -0.092 0.000 1.086 208 L CA 0.552 55.328 54.840 -0.106 0.000 0.760 208 L CB -0.171 41.818 42.059 -0.117 0.000 0.910 208 L HN 0.089 nan 8.230 nan 0.000 0.437 209 V N -0.535 119.326 119.914 -0.087 0.000 2.951 209 V HA -0.157 3.973 4.120 0.017 0.000 0.255 209 V C 2.536 178.658 176.094 0.046 0.000 1.088 209 V CA 1.500 63.766 62.300 -0.057 0.000 1.109 209 V CB 0.150 31.927 31.823 -0.078 0.000 0.724 209 V HN 0.625 nan 8.190 nan 0.000 0.471 210 S N 0.100 115.842 115.700 0.071 0.000 2.442 210 S HA -0.060 4.420 4.470 0.017 0.000 0.236 210 S C 1.790 176.450 174.600 0.101 0.000 1.007 210 S CA 1.265 59.539 58.200 0.123 0.000 0.965 210 S CB -0.501 62.848 63.200 0.249 0.000 0.773 210 S HN 0.618 nan 8.310 nan 0.000 0.504 211 G N 0.435 109.275 108.800 0.067 0.000 3.088 211 G HA2 0.284 4.255 3.960 0.017 0.000 0.217 211 G HA3 0.284 4.255 3.960 0.017 0.000 0.217 211 G C 1.068 175.973 174.900 0.008 0.000 1.159 211 G CA 0.260 45.386 45.100 0.044 0.000 0.760 211 G HN 0.417 nan 8.290 nan 0.000 0.550 212 V N 0.142 120.067 119.914 0.017 0.000 2.295 212 V HA 0.001 4.132 4.120 0.017 0.000 0.246 212 V C 0.762 176.635 176.094 -0.369 0.000 1.049 212 V CA 1.119 63.354 62.300 -0.108 0.000 1.024 212 V CB -0.493 31.358 31.823 0.046 0.000 0.648 212 V HN 0.287 nan 8.190 nan 0.000 0.447 213 F N 0.299 120.204 119.950 -0.075 0.000 2.307 213 F HA 0.421 4.949 4.527 0.002 0.000 0.369 213 F C 1.220 176.982 175.800 -0.063 0.000 1.076 213 F CA -0.661 57.250 58.000 -0.148 0.000 1.149 213 F CB 0.905 39.675 39.000 -0.382 0.000 1.410 213 F HN -0.218 nan 8.300 nan 0.000 0.481 214 K N 2.052 122.469 120.400 0.029 0.000 2.020 214 K HA -0.066 4.264 4.320 0.017 0.000 0.212 214 K C -1.650 174.937 176.600 -0.020 0.000 1.050 214 K CA 1.176 57.482 56.287 0.031 0.000 0.929 214 K CB -0.954 31.577 32.500 0.052 0.000 0.714 214 K HN 0.303 nan 8.250 nan 0.000 0.443 215 P HA 0.166 nan 4.420 nan 0.000 0.291 215 P C -0.760 176.447 177.300 -0.155 0.000 1.340 215 P CA -0.272 62.640 63.100 -0.313 0.000 0.799 215 P CB 0.624 31.993 31.700 -0.552 0.000 0.917 216 N N 2.342 120.981 118.700 -0.103 0.000 2.705 216 N HA -0.232 4.519 4.740 0.017 0.000 0.255 216 N C -0.900 174.592 175.510 -0.030 0.000 1.008 216 N CA 1.212 54.225 53.050 -0.061 0.000 0.742 216 N CB -0.924 37.507 38.487 -0.093 0.000 0.906 216 N HN 0.514 nan 8.380 nan 0.000 0.541 217 Q N -0.648 119.165 119.800 0.022 0.000 2.615 217 Q HA 0.502 4.852 4.340 0.017 0.000 0.298 217 Q C -0.953 175.105 176.000 0.097 0.000 1.023 217 Q CA -0.978 54.871 55.803 0.076 0.000 0.768 217 Q CB 1.710 30.562 28.738 0.191 0.000 1.500 217 Q HN 0.499 nan 8.270 nan 0.000 0.441 218 Q N -0.528 119.349 119.800 0.128 0.000 2.456 218 Q HA 0.797 5.147 4.340 0.017 0.000 0.283 218 Q C -1.413 174.695 176.000 0.180 0.000 1.084 218 Q CA -0.809 55.061 55.803 0.111 0.000 0.801 218 Q CB 2.515 31.269 28.738 0.027 0.000 1.434 218 Q HN 0.483 nan 8.270 nan 0.000 0.419 219 T N 0.777 115.432 114.554 0.168 0.000 2.933 219 T HA 0.504 4.864 4.350 0.017 0.000 0.305 219 T C -1.453 173.327 174.700 0.133 0.000 1.092 219 T CA -0.671 61.553 62.100 0.207 0.000 1.008 219 T CB 1.931 70.995 68.868 0.325 0.000 1.102 219 T HN 0.521 nan 8.240 nan 0.000 0.469 220 V N 3.375 123.358 119.914 0.115 0.000 2.628 220 V HA 0.810 4.941 4.120 0.017 0.000 0.306 220 V C -1.257 174.890 176.094 0.089 0.000 1.045 220 V CA -1.013 61.328 62.300 0.070 0.000 0.905 220 V CB 1.629 33.468 31.823 0.026 0.000 0.997 220 V HN 0.784 nan 8.190 nan 0.000 0.436 221 L N 7.049 128.302 121.223 0.050 0.000 2.280 221 L HA 0.582 4.932 4.340 0.017 0.000 0.287 221 L C -0.682 176.194 176.870 0.010 0.000 1.023 221 L CA 0.055 54.922 54.840 0.046 0.000 0.819 221 L CB 1.170 43.211 42.059 -0.030 0.000 1.212 221 L HN 0.637 nan 8.230 nan 0.000 0.420 222 L N 7.039 128.260 121.223 -0.003 0.000 2.375 222 L HA 0.384 4.735 4.340 0.017 0.000 0.271 222 L C -1.330 175.560 176.870 0.032 0.000 1.107 222 L CA -1.723 53.069 54.840 -0.079 0.000 0.806 222 L CB 0.698 42.589 42.059 -0.279 0.000 1.146 222 L HN 0.478 nan 8.230 nan 0.000 0.447 223 P HA -0.202 nan 4.420 nan 0.000 0.216 223 P C 0.824 178.190 177.300 0.110 0.000 1.157 223 P CA 1.224 64.383 63.100 0.098 0.000 0.880 223 P CB 0.243 32.014 31.700 0.119 0.000 0.791 224 E N -1.076 119.205 120.200 0.136 0.000 2.396 224 E HA -0.068 4.292 4.350 0.017 0.000 0.200 224 E C 1.404 178.085 176.600 0.135 0.000 1.023 224 E CA 0.950 57.427 56.400 0.128 0.000 0.857 224 E CB -0.686 29.095 29.700 0.133 0.000 0.775 224 E HN 0.187 nan 8.360 nan 0.000 0.525 225 S N -0.975 114.813 115.700 0.146 0.000 2.539 225 S HA 0.025 4.505 4.470 0.017 0.000 0.221 225 S C 1.491 176.219 174.600 0.214 0.000 0.987 225 S CA -0.311 58.020 58.200 0.218 0.000 0.929 225 S CB -0.017 63.360 63.200 0.296 0.000 0.832 225 S HN 0.511 nan 8.310 nan 0.000 0.492 226 C N 2.171 121.544 119.300 0.122 0.000 2.398 226 C HA -0.142 4.329 4.460 0.017 0.000 0.276 226 C C 2.654 177.687 174.990 0.071 0.000 1.222 226 C CA 1.267 60.320 59.018 0.059 0.000 1.746 226 C CB -0.867 26.902 27.740 0.049 0.000 2.039 226 C HN 0.460 nan 8.230 nan 0.000 0.470 227 Q N -0.307 119.570 119.800 0.129 0.000 2.124 227 Q HA -0.160 4.190 4.340 0.017 0.000 0.202 227 Q C 2.113 178.236 176.000 0.206 0.000 0.977 227 Q CA 1.688 57.576 55.803 0.142 0.000 0.850 227 Q CB -0.985 27.891 28.738 0.229 0.000 0.901 227 Q HN 0.828 nan 8.270 nan 0.000 0.429 228 H N 0.629 119.808 119.070 0.181 0.000 2.353 228 H HA -0.036 4.531 4.556 0.018 0.000 0.300 228 H C 2.004 177.467 175.328 0.226 0.000 1.090 228 H CA 0.956 57.142 56.048 0.231 0.000 1.327 228 H CB -0.069 29.854 29.762 0.268 0.000 1.383 228 H HN 0.184 nan 8.280 nan 0.000 0.508 229 L N 0.061 121.461 121.223 0.296 0.000 2.027 229 L HA -0.167 4.183 4.340 0.017 0.000 0.206 229 L C 2.632 179.468 176.870 -0.057 0.000 1.074 229 L CA 1.241 56.069 54.840 -0.019 0.000 0.745 229 L CB -0.400 41.409 42.059 -0.416 0.000 0.898 229 L HN 0.210 nan 8.230 nan 0.000 0.433 230 I N -0.361 120.144 120.570 -0.108 0.000 2.226 230 I HA -0.324 3.856 4.170 0.017 0.000 0.245 230 I C 2.435 178.410 176.117 -0.237 0.000 1.100 230 I CA 1.568 62.744 61.300 -0.207 0.000 1.374 230 I CB -0.415 37.404 38.000 -0.301 0.000 1.057 230 I HN 0.297 nan 8.210 nan 0.000 0.413 231 H N -0.551 118.480 119.070 -0.066 0.000 2.547 231 H HA 0.090 4.656 4.556 0.016 0.000 0.272 231 H C 2.387 177.654 175.328 -0.101 0.000 0.989 231 H CA 1.060 57.053 56.048 -0.093 0.000 1.214 231 H CB -0.231 29.471 29.762 -0.100 0.000 1.389 231 H HN 0.444 nan 8.280 nan 0.000 0.577 232 S N 0.267 115.970 115.700 0.006 0.000 2.481 232 S HA -0.012 4.468 4.470 0.017 0.000 0.231 232 S C 1.105 175.705 174.600 0.001 0.000 0.996 232 S CA -0.045 58.155 58.200 -0.000 0.000 0.942 232 S CB -0.440 62.807 63.200 0.078 0.000 0.768 232 S HN 0.140 nan 8.310 nan 0.000 0.520 233 L N 2.152 123.365 121.223 -0.016 0.000 2.467 233 L HA 0.239 4.589 4.340 0.017 0.000 0.270 233 L C 1.254 178.121 176.870 -0.005 0.000 1.205 233 L CA -0.469 54.360 54.840 -0.019 0.000 0.828 233 L CB 0.150 42.182 42.059 -0.046 0.000 1.101 233 L HN 0.167 nan 8.230 nan 0.000 0.479 234 N N -0.450 118.259 118.700 0.016 0.000 2.322 234 N HA 0.040 4.790 4.740 0.017 0.000 0.181 234 N C -0.287 175.270 175.510 0.078 0.000 1.088 234 N CA 0.365 53.437 53.050 0.036 0.000 0.885 234 N CB 0.433 38.945 38.487 0.041 0.000 1.013 234 N HN 0.575 nan 8.380 nan 0.000 0.472 235 H N -0.804 118.250 119.070 -0.027 0.000 3.046 235 H HA 0.239 4.805 4.556 0.016 0.000 0.361 235 H C 1.218 176.520 175.328 -0.043 0.000 1.235 235 H CA -0.634 55.395 56.048 -0.032 0.000 1.146 235 H CB 1.452 31.199 29.762 -0.025 0.000 1.859 235 H HN -0.160 nan 8.280 nan 0.000 0.548 236 I N 0.166 120.554 120.570 -0.304 0.000 2.423 236 I HA -0.142 4.039 4.170 0.017 0.000 0.254 236 I C 1.892 178.019 176.117 0.017 0.000 1.151 236 I CA 1.434 62.652 61.300 -0.136 0.000 1.421 236 I CB -0.239 37.642 38.000 -0.197 0.000 1.079 236 I HN 0.283 nan 8.210 nan 0.000 0.431 237 K N 2.016 122.519 120.400 0.173 0.000 2.360 237 K HA -0.141 4.189 4.320 0.017 0.000 0.201 237 K C 1.712 178.346 176.600 0.055 0.000 1.046 237 K CA 1.420 57.776 56.287 0.115 0.000 0.945 237 K CB -0.289 32.289 32.500 0.130 0.000 0.750 237 K HN 0.540 nan 8.250 nan 0.000 0.464 238 E N -0.216 120.011 120.200 0.045 0.000 2.427 238 E HA 0.044 4.404 4.350 0.017 0.000 0.196 238 E C -0.192 176.399 176.600 -0.016 0.000 1.028 238 E CA 0.027 56.433 56.400 0.011 0.000 0.864 238 E CB 0.097 29.802 29.700 0.009 0.000 0.813 238 E HN 0.299 nan 8.360 nan 0.000 0.514 239 I N 2.927 123.482 120.570 -0.026 0.000 2.452 239 I HA 0.081 4.261 4.170 0.017 0.000 0.287 239 I C -2.234 173.863 176.117 -0.032 0.000 1.079 239 I CA -2.172 59.102 61.300 -0.044 0.000 1.387 239 I CB 0.565 38.526 38.000 -0.063 0.000 1.404 239 I HN -0.301 nan 8.210 nan 0.000 0.522 240 P HA 0.046 nan 4.420 nan 0.000 0.262 240 P C 0.752 178.037 177.300 -0.024 0.000 1.199 240 P CA 0.694 63.781 63.100 -0.022 0.000 0.763 240 P CB 0.584 32.271 31.700 -0.023 0.000 0.790 241 G N 3.183 111.974 108.800 -0.015 0.000 2.316 241 G HA2 -0.173 3.797 3.960 0.017 0.000 0.203 241 G HA3 -0.173 3.797 3.960 0.017 0.000 0.203 241 G C 0.024 174.915 174.900 -0.016 0.000 0.999 241 G CA -0.515 44.574 45.100 -0.018 0.000 0.649 241 G HN 0.474 nan 8.290 nan 0.000 0.489 242 I N 2.767 123.328 120.570 -0.015 0.000 2.306 242 I HA 0.541 4.721 4.170 0.017 0.000 0.288 242 I C 1.245 177.366 176.117 0.006 0.000 1.036 242 I CA -0.226 61.066 61.300 -0.014 0.000 1.221 242 I CB 1.134 39.119 38.000 -0.025 0.000 1.385 242 I HN 0.198 nan 8.210 nan 0.000 0.472 243 G N 3.492 112.299 108.800 0.011 0.000 2.510 243 G HA2 0.007 3.977 3.960 0.017 0.000 0.280 243 G HA3 0.007 3.977 3.960 0.017 0.000 0.280 243 G C 0.331 175.273 174.900 0.070 0.000 1.386 243 G CA -0.129 44.998 45.100 0.044 0.000 1.047 243 G HN 0.597 nan 8.290 nan 0.000 0.527 244 Y N 0.643 120.932 120.300 -0.018 0.000 2.181 244 Y HA -0.089 4.471 4.550 0.017 0.000 0.288 244 Y C 2.962 178.850 175.900 -0.020 0.000 1.146 244 Y CA 2.927 61.014 58.100 -0.021 0.000 1.164 244 Y CB -0.555 37.891 38.460 -0.024 0.000 0.982 244 Y HN 0.520 nan 8.280 nan 0.000 0.515 245 K N -0.164 120.131 120.400 -0.176 0.000 1.965 245 K HA -0.129 4.201 4.320 0.017 0.000 0.214 245 K C 2.064 178.543 176.600 -0.202 0.000 1.042 245 K CA 2.350 58.483 56.287 -0.257 0.000 0.950 245 K CB -1.814 30.628 32.500 -0.098 0.000 0.733 245 K HN 0.441 nan 8.250 nan 0.000 0.441 246 T N 0.865 115.354 114.554 -0.109 0.000 2.721 246 T HA -0.137 4.223 4.350 0.017 0.000 0.268 246 T C 2.262 176.902 174.700 -0.100 0.000 1.038 246 T CA 1.751 63.796 62.100 -0.091 0.000 1.145 246 T CB -0.661 68.171 68.868 -0.059 0.000 0.858 246 T HN 0.670 nan 8.240 nan 0.000 0.459 247 A N 1.554 124.319 122.820 -0.092 0.000 1.883 247 A HA -0.169 4.161 4.320 0.017 0.000 0.217 247 A C 2.550 180.082 177.584 -0.086 0.000 1.186 247 A CA 1.891 53.899 52.037 -0.049 0.000 0.624 247 A CB -0.640 18.358 19.000 -0.003 0.000 0.822 247 A HN 0.429 nan 8.150 nan 0.000 0.444 248 K N -1.290 118.992 120.400 -0.198 0.000 2.097 248 K HA -0.142 4.188 4.320 0.017 0.000 0.205 248 K C 2.169 178.685 176.600 -0.139 0.000 1.050 248 K CA 1.059 57.225 56.287 -0.200 0.000 0.938 248 K CB -1.728 30.568 32.500 -0.339 0.000 0.718 248 K HN 0.778 nan 8.250 nan 0.000 0.442 249 C N 0.735 119.951 119.300 -0.140 0.000 2.413 249 C HA -0.037 4.434 4.460 0.017 0.000 0.276 249 C C 2.419 177.338 174.990 -0.119 0.000 1.236 249 C CA 0.977 59.927 59.018 -0.113 0.000 1.735 249 C CB -1.250 26.428 27.740 -0.103 0.000 2.031 249 C HN 0.592 nan 8.230 nan 0.000 0.474 250 L N 0.461 121.605 121.223 -0.130 0.000 2.083 250 L HA -0.147 4.203 4.340 0.017 0.000 0.209 250 L C 2.739 179.524 176.870 -0.141 0.000 1.083 250 L CA 1.858 56.593 54.840 -0.176 0.000 0.752 250 L CB -0.806 41.152 42.059 -0.169 0.000 0.899 250 L HN 0.487 nan 8.230 nan 0.000 0.433 251 E N 0.291 120.450 120.200 -0.067 0.000 2.023 251 E HA -0.258 4.102 4.350 0.017 0.000 0.196 251 E C 2.198 178.771 176.600 -0.046 0.000 1.003 251 E CA 1.286 57.670 56.400 -0.026 0.000 0.809 251 E CB -0.246 29.450 29.700 -0.008 0.000 0.755 251 E HN 0.492 nan 8.360 nan 0.000 0.449 252 A N 0.591 123.377 122.820 -0.056 0.000 2.245 252 A HA -0.143 4.187 4.320 0.017 0.000 0.217 252 A C 1.847 179.407 177.584 -0.039 0.000 1.171 252 A CA 1.036 53.048 52.037 -0.043 0.000 0.688 252 A CB -0.383 18.590 19.000 -0.046 0.000 0.781 252 A HN 0.159 nan 8.150 nan 0.000 0.479 253 L N -2.086 119.090 121.223 -0.078 0.000 2.693 253 L HA 0.304 4.654 4.340 0.017 0.000 0.235 253 L C 1.567 178.407 176.870 -0.049 0.000 1.127 253 L CA 0.490 55.281 54.840 -0.082 0.000 0.914 253 L CB 0.250 42.161 42.059 -0.246 0.000 1.193 253 L HN 0.495 nan 8.230 nan 0.000 0.502 254 G N 0.907 109.684 108.800 -0.039 0.000 2.159 254 G HA2 -0.276 3.694 3.960 0.017 0.000 0.256 254 G HA3 -0.276 3.694 3.960 0.017 0.000 0.256 254 G C 0.249 175.128 174.900 -0.034 0.000 0.977 254 G CA -0.202 44.899 45.100 0.000 0.000 0.652 254 G HN 0.280 nan 8.290 nan 0.000 0.531 255 I N 1.569 122.058 120.570 -0.135 0.000 2.281 255 I HA 0.274 4.455 4.170 0.017 0.000 0.293 255 I C 0.835 176.860 176.117 -0.153 0.000 1.085 255 I CA -0.598 60.595 61.300 -0.178 0.000 1.257 255 I CB 0.646 38.437 38.000 -0.348 0.000 1.430 255 I HN 0.050 nan 8.210 nan 0.000 0.489 256 N N 2.922 121.532 118.700 -0.151 0.000 2.606 256 N HA 0.026 4.776 4.740 0.017 0.000 0.208 256 N C 0.755 175.930 175.510 -0.557 0.000 1.046 256 N CA 0.324 53.219 53.050 -0.259 0.000 0.891 256 N CB 0.447 38.952 38.487 0.028 0.000 1.344 256 N HN 0.588 nan 8.380 nan 0.000 0.437 257 S N 0.071 115.611 115.700 -0.267 0.000 2.693 257 S HA 0.339 4.819 4.470 0.017 0.000 0.276 257 S C 1.540 176.026 174.600 -0.191 0.000 1.192 257 S CA -0.704 57.370 58.200 -0.210 0.000 0.994 257 S CB 1.674 64.822 63.200 -0.087 0.000 1.012 257 S HN -0.124 nan 8.310 nan 0.000 0.550 258 V N 1.367 121.199 119.914 -0.136 0.000 2.427 258 V HA -0.103 4.027 4.120 0.017 0.000 0.248 258 V C 2.885 178.909 176.094 -0.117 0.000 1.051 258 V CA 2.135 64.342 62.300 -0.155 0.000 1.048 258 V CB -1.023 30.692 31.823 -0.180 0.000 0.666 258 V HN 0.928 nan 8.190 nan 0.000 0.456 259 R N -0.110 120.402 120.500 0.020 0.000 2.120 259 R HA -0.166 4.184 4.340 0.017 0.000 0.234 259 R C 2.032 178.318 176.300 -0.024 0.000 1.123 259 R CA 1.681 57.810 56.100 0.049 0.000 0.975 259 R CB -0.259 30.069 30.300 0.047 0.000 0.866 259 R HN 0.522 nan 8.270 nan 0.000 0.446 260 D N 0.706 121.085 120.400 -0.035 0.000 2.092 260 D HA -0.205 4.445 4.640 0.017 0.000 0.193 260 D C 1.808 178.117 176.300 0.016 0.000 0.994 260 D CA 0.996 54.996 54.000 0.000 0.000 0.828 260 D CB -0.287 40.491 40.800 -0.035 0.000 0.963 260 D HN 0.156 nan 8.370 nan 0.000 0.450 261 L N 1.168 122.344 121.223 -0.079 0.000 2.046 261 L HA -0.183 4.167 4.340 0.017 0.000 0.208 261 L C 2.121 178.949 176.870 -0.071 0.000 1.077 261 L CA 1.708 56.497 54.840 -0.086 0.000 0.747 261 L CB -0.794 41.170 42.059 -0.159 0.000 0.896 261 L HN 0.025 nan 8.230 nan 0.000 0.432 262 Q N -1.108 118.555 119.800 -0.227 0.000 2.135 262 Q HA -0.177 4.173 4.340 0.017 0.000 0.204 262 Q C 1.758 177.768 176.000 0.016 0.000 0.981 262 Q CA 2.215 57.758 55.803 -0.435 0.000 0.856 262 Q CB -0.268 28.023 28.738 -0.745 0.000 0.902 262 Q HN 0.752 nan 8.270 nan 0.000 0.425 263 T N -2.570 112.019 114.554 0.059 0.000 3.081 263 T HA 0.077 4.437 4.350 0.017 0.000 0.250 263 T C 0.371 175.148 174.700 0.128 0.000 1.100 263 T CA -0.414 61.754 62.100 0.114 0.000 1.038 263 T CB -0.127 68.786 68.868 0.075 0.000 0.962 263 T HN 0.018 nan 8.240 nan 0.000 0.516 264 F N 3.054 123.009 119.950 0.007 0.000 2.485 264 F HA 0.422 4.960 4.527 0.017 0.000 0.327 264 F C 0.900 176.715 175.800 0.025 0.000 1.203 264 F CA -0.573 57.431 58.000 0.006 0.000 1.295 264 F CB 0.757 39.751 39.000 -0.010 0.000 1.191 264 F HN 0.064 nan 8.300 nan 0.000 0.588 265 S N 4.692 119.998 115.700 -0.658 0.000 2.510 265 S HA 0.202 4.682 4.470 0.017 0.000 0.279 265 S C -1.669 172.923 174.600 -0.014 0.000 1.284 265 S CA -1.201 56.800 58.200 -0.331 0.000 1.059 265 S CB 0.857 63.771 63.200 -0.476 0.000 0.901 265 S HN 0.436 nan 8.310 nan 0.000 0.491 266 P HA -0.117 nan 4.420 nan 0.000 0.215 266 P C 1.345 178.691 177.300 0.075 0.000 1.153 266 P CA 1.082 64.235 63.100 0.088 0.000 0.853 266 P CB 0.160 31.894 31.700 0.055 0.000 0.788 267 K N -0.224 120.194 120.400 0.030 0.000 1.991 267 K HA -0.124 4.206 4.320 0.017 0.000 0.212 267 K C 2.143 178.777 176.600 0.058 0.000 1.049 267 K CA 1.485 57.788 56.287 0.027 0.000 0.932 267 K CB -1.388 31.109 32.500 -0.004 0.000 0.717 267 K HN 0.242 nan 8.250 nan 0.000 0.441 268 I N 0.986 121.595 120.570 0.065 0.000 2.208 268 I HA -0.278 3.902 4.170 0.017 0.000 0.245 268 I C 2.488 178.743 176.117 0.231 0.000 1.097 268 I CA 0.762 62.149 61.300 0.145 0.000 1.363 268 I CB -0.324 37.775 38.000 0.164 0.000 1.051 268 I HN 0.027 nan 8.210 nan 0.000 0.413 269 L N 0.875 122.286 121.223 0.314 0.000 2.056 269 L HA -0.184 4.166 4.340 0.017 0.000 0.207 269 L C 2.457 179.388 176.870 0.101 0.000 1.078 269 L CA 1.830 56.796 54.840 0.209 0.000 0.749 269 L CB -0.584 41.619 42.059 0.241 0.000 0.901 269 L HN 0.196 nan 8.230 nan 0.000 0.433 270 E N -0.199 120.057 120.200 0.093 0.000 2.077 270 E HA -0.227 4.133 4.350 0.017 0.000 0.193 270 E C 1.904 178.529 176.600 0.042 0.000 0.989 270 E CA 1.589 58.022 56.400 0.055 0.000 0.800 270 E CB -0.027 29.701 29.700 0.047 0.000 0.746 270 E HN 0.473 nan 8.360 nan 0.000 0.452 271 K N 0.886 121.315 120.400 0.049 0.000 2.505 271 K HA -0.006 4.324 4.320 0.017 0.000 0.192 271 K C 1.260 177.881 176.600 0.034 0.000 1.025 271 K CA 1.088 57.397 56.287 0.036 0.000 1.086 271 K CB -0.154 32.367 32.500 0.035 0.000 0.840 271 K HN 0.319 nan 8.250 nan 0.000 0.514 272 E N -1.227 118.995 120.200 0.036 0.000 2.571 272 E HA 0.286 4.646 4.350 0.017 0.000 0.222 272 E C 0.958 177.560 176.600 0.003 0.000 0.904 272 E CA 0.039 56.452 56.400 0.022 0.000 1.157 272 E CB 0.518 30.236 29.700 0.029 0.000 1.158 272 E HN 0.394 nan 8.360 nan 0.000 0.540 273 L N -0.309 120.917 121.223 0.005 0.000 3.039 273 L HA 0.445 4.795 4.340 0.017 0.000 0.269 273 L C 0.339 177.208 176.870 -0.001 0.000 1.169 273 L CA 0.244 55.080 54.840 -0.007 0.000 0.986 273 L CB 1.641 43.689 42.059 -0.017 0.000 1.377 273 L HN 0.183 nan 8.230 nan 0.000 0.575 274 G N 0.812 109.616 108.800 0.007 0.000 3.067 274 G HA2 -0.192 3.779 3.960 0.017 0.000 0.686 274 G HA3 -0.192 3.779 3.960 0.017 0.000 0.686 274 G C 0.193 175.099 174.900 0.011 0.000 1.119 274 G CA -0.199 44.906 45.100 0.007 0.000 0.790 274 G HN 0.093 nan 8.290 nan 0.000 0.605 275 I N 1.180 121.757 120.570 0.013 0.000 2.479 275 I HA -0.179 4.001 4.170 0.017 0.000 0.258 275 I C 2.356 178.480 176.117 0.012 0.000 1.165 275 I CA 2.520 63.828 61.300 0.015 0.000 1.422 275 I CB 0.005 38.012 38.000 0.012 0.000 1.087 275 I HN 0.710 nan 8.210 nan 0.000 0.441 276 S N -0.243 115.462 115.700 0.007 0.000 2.309 276 S HA -0.124 4.356 4.470 0.017 0.000 0.206 276 S C 1.928 176.530 174.600 0.003 0.000 1.028 276 S CA 1.493 59.695 58.200 0.004 0.000 0.972 276 S CB -0.485 62.715 63.200 0.001 0.000 0.961 276 S HN 0.298 nan 8.310 nan 0.000 0.449 277 V N 2.760 122.674 119.914 -0.001 0.000 2.370 277 V HA -0.217 3.913 4.120 0.017 0.000 0.252 277 V C 2.837 178.930 176.094 -0.001 0.000 1.068 277 V CA 2.055 64.352 62.300 -0.005 0.000 1.061 277 V CB -1.495 30.322 31.823 -0.011 0.000 0.656 277 V HN 0.643 nan 8.190 nan 0.000 0.455 278 A N -0.890 121.934 122.820 0.007 0.000 1.841 278 A HA -0.246 4.084 4.320 0.017 0.000 0.214 278 A C 2.279 179.882 177.584 0.032 0.000 1.195 278 A CA 2.099 54.148 52.037 0.020 0.000 0.611 278 A CB -0.752 18.268 19.000 0.033 0.000 0.835 278 A HN 0.452 nan 8.150 nan 0.000 0.443 279 Q N -0.707 119.112 119.800 0.030 0.000 2.224 279 Q HA -0.126 4.224 4.340 0.017 0.000 0.203 279 Q C 2.363 178.382 176.000 0.032 0.000 0.970 279 Q CA 1.828 57.652 55.803 0.035 0.000 0.865 279 Q CB -0.525 28.228 28.738 0.024 0.000 0.922 279 Q HN 0.774 nan 8.270 nan 0.000 0.445 280 R N 0.128 120.639 120.500 0.018 0.000 2.062 280 R HA 0.039 4.389 4.340 0.017 0.000 0.226 280 R C 2.534 178.842 176.300 0.013 0.000 1.125 280 R CA 1.544 57.651 56.100 0.011 0.000 0.966 280 R CB -0.439 29.860 30.300 -0.002 0.000 0.861 280 R HN 0.643 nan 8.270 nan 0.000 0.433 281 I N -1.120 119.453 120.570 0.004 0.000 2.614 281 I HA -0.122 4.058 4.170 0.017 0.000 0.258 281 I C 2.196 178.316 176.117 0.004 0.000 1.189 281 I CA 1.280 62.575 61.300 -0.008 0.000 1.462 281 I CB -0.338 37.645 38.000 -0.028 0.000 1.092 281 I HN 0.272 nan 8.210 nan 0.000 0.442 282 Q N 1.358 121.184 119.800 0.043 0.000 2.230 282 Q HA -0.117 4.234 4.340 0.017 0.000 0.202 282 Q C 2.079 178.197 176.000 0.196 0.000 0.963 282 Q CA 0.922 56.782 55.803 0.095 0.000 0.866 282 Q CB 0.154 28.980 28.738 0.146 0.000 0.931 282 Q HN 0.424 nan 8.270 nan 0.000 0.452 283 K N 0.401 120.889 120.400 0.148 0.000 2.025 283 K HA -0.108 4.223 4.320 0.017 0.000 0.207 283 K C 2.097 178.779 176.600 0.137 0.000 1.049 283 K CA 0.924 57.309 56.287 0.163 0.000 0.933 283 K CB -0.344 32.197 32.500 0.068 0.000 0.714 283 K HN 0.320 nan 8.250 nan 0.000 0.438 284 L N 1.598 122.851 121.223 0.049 0.000 2.043 284 L HA -0.221 4.129 4.340 0.017 0.000 0.212 284 L C 2.621 179.467 176.870 -0.041 0.000 1.075 284 L CA 1.693 56.532 54.840 -0.002 0.000 0.752 284 L CB -0.783 41.259 42.059 -0.029 0.000 0.891 284 L HN 0.264 nan 8.230 nan 0.000 0.432 285 S N -0.498 115.153 115.700 -0.082 0.000 2.442 285 S HA -0.163 4.318 4.470 0.017 0.000 0.236 285 S C 1.528 175.907 174.600 -0.368 0.000 1.007 285 S CA 1.024 59.076 58.200 -0.247 0.000 0.965 285 S CB -0.562 62.443 63.200 -0.325 0.000 0.773 285 S HN 0.402 nan 8.310 nan 0.000 0.504 286 F N 1.467 121.373 119.950 -0.073 0.000 2.727 286 F HA 0.416 4.953 4.527 0.017 0.000 0.302 286 F C 1.919 177.675 175.800 -0.074 0.000 1.097 286 F CA 0.168 58.127 58.000 -0.069 0.000 1.330 286 F CB 0.305 39.287 39.000 -0.031 0.000 1.084 286 F HN 0.399 nan 8.300 nan 0.000 0.578 287 G N 0.664 109.491 108.800 0.044 0.000 2.157 287 G HA2 -0.271 3.699 3.960 0.017 0.000 0.248 287 G HA3 -0.271 3.699 3.960 0.017 0.000 0.248 287 G C 0.001 174.919 174.900 0.030 0.000 0.979 287 G CA -0.323 44.782 45.100 0.008 0.000 0.650 287 G HN 0.387 nan 8.290 nan 0.000 0.529 288 E N 0.487 120.726 120.200 0.065 0.000 2.227 288 E HA 0.533 4.893 4.350 0.017 0.000 0.282 288 E C -0.763 175.844 176.600 0.013 0.000 1.015 288 E CA -0.359 56.064 56.400 0.039 0.000 0.823 288 E CB 1.324 31.055 29.700 0.051 0.000 1.081 288 E HN 0.259 nan 8.360 nan 0.000 0.396 289 D N 2.406 122.801 120.400 -0.009 0.000 2.484 289 D HA 0.101 4.751 4.640 0.017 0.000 0.206 289 D C -0.771 175.505 176.300 -0.038 0.000 1.322 289 D CA -0.463 53.519 54.000 -0.029 0.000 0.913 289 D CB 0.491 41.262 40.800 -0.048 0.000 1.559 289 D HN 0.215 nan 8.370 nan 0.000 0.565 290 N N 1.430 120.109 118.700 -0.036 0.000 2.268 290 N HA 0.055 4.805 4.740 0.017 0.000 0.204 290 N C 0.017 175.498 175.510 -0.049 0.000 1.124 290 N CA -0.046 52.982 53.050 -0.036 0.000 0.838 290 N CB 0.572 39.044 38.487 -0.025 0.000 0.994 290 N HN 0.538 nan 8.380 nan 0.000 0.489 291 S N 2.025 117.684 115.700 -0.068 0.000 2.549 291 S HA 0.202 4.682 4.470 0.017 0.000 0.286 291 S C -2.173 172.370 174.600 -0.096 0.000 1.314 291 S CA -0.901 57.249 58.200 -0.082 0.000 1.062 291 S CB 0.844 63.981 63.200 -0.106 0.000 0.865 291 S HN 0.097 nan 8.310 nan 0.000 0.498 292 P HA 0.250 nan 4.420 nan 0.000 0.276 292 P C -0.647 176.598 177.300 -0.092 0.000 1.244 292 P CA -0.695 62.365 63.100 -0.066 0.000 0.801 292 P CB 0.721 32.398 31.700 -0.038 0.000 1.006 293 V N 3.456 123.327 119.914 -0.073 0.000 2.508 293 V HA 0.069 4.199 4.120 0.017 0.000 0.281 293 V C 0.783 176.864 176.094 -0.022 0.000 1.041 293 V CA -0.092 62.168 62.300 -0.066 0.000 1.016 293 V CB 0.097 31.921 31.823 0.001 0.000 0.984 293 V HN 0.355 nan 8.190 nan 0.000 0.478 294 I N 5.533 126.093 120.570 -0.017 0.000 2.353 294 I HA 0.280 4.460 4.170 0.017 0.000 0.293 294 I C 0.185 176.321 176.117 0.032 0.000 0.992 294 I CA -0.587 60.716 61.300 0.006 0.000 1.268 294 I CB 1.506 39.506 38.000 -0.000 0.000 1.387 294 I HN 0.505 nan 8.210 nan 0.000 0.478 295 L N 5.977 127.221 121.223 0.034 0.000 2.565 295 L HA 0.038 4.389 4.340 0.017 0.000 0.275 295 L C 1.327 178.227 176.870 0.049 0.000 1.137 295 L CA 0.256 55.123 54.840 0.045 0.000 0.915 295 L CB 0.636 42.718 42.059 0.039 0.000 1.232 295 L HN 0.698 nan 8.230 nan 0.000 0.473 296 S N 3.627 119.364 115.700 0.061 0.000 2.368 296 S HA 0.021 4.502 4.470 0.017 0.000 0.224 296 S C 1.168 175.812 174.600 0.074 0.000 1.029 296 S CA 0.668 58.908 58.200 0.067 0.000 0.988 296 S CB -0.390 62.855 63.200 0.075 0.000 0.838 296 S HN 1.133 nan 8.310 nan 0.000 0.462 297 G N 1.733 110.582 108.800 0.083 0.000 2.601 297 G HA2 -0.237 3.734 3.960 0.017 0.000 0.261 297 G HA3 -0.237 3.734 3.960 0.017 0.000 0.261 297 G C -2.781 172.175 174.900 0.095 0.000 1.289 297 G CA -0.464 44.683 45.100 0.077 0.000 0.920 297 G HN 0.386 nan 8.290 nan 0.000 0.571 298 P HA 0.394 nan 4.420 nan 0.000 0.272 298 P C -2.156 175.145 177.300 0.001 0.000 1.230 298 P CA -0.782 62.319 63.100 0.002 0.000 0.788 298 P CB 0.032 31.735 31.700 0.004 0.000 0.949 299 P HA 0.038 nan 4.420 nan 0.000 0.267 299 P C 0.498 177.712 177.300 -0.142 0.000 1.200 299 P CA 0.188 63.190 63.100 -0.163 0.000 0.772 299 P CB 0.358 31.756 31.700 -0.503 0.000 0.855 300 Q N 0.051 119.799 119.800 -0.086 0.000 2.392 300 Q HA 0.112 4.462 4.340 0.017 0.000 0.203 300 Q C 0.348 176.350 176.000 0.004 0.000 0.917 300 Q CA 0.612 56.407 55.803 -0.014 0.000 0.939 300 Q CB 0.172 28.918 28.738 0.013 0.000 1.063 300 Q HN 0.651 nan 8.270 nan 0.000 0.516 301 S N -1.084 114.548 115.700 -0.113 0.000 2.615 301 S HA 0.718 5.198 4.470 0.017 0.000 0.269 301 S C -1.134 173.330 174.600 -0.228 0.000 1.161 301 S CA -0.880 57.325 58.200 0.009 0.000 0.817 301 S CB 1.040 64.283 63.200 0.073 0.000 1.131 301 S HN 0.004 nan 8.310 nan 0.000 0.467 302 F N 1.441 121.476 119.950 0.142 0.000 2.579 302 F HA 0.738 5.276 4.527 0.017 0.000 0.325 302 F C 0.193 176.090 175.800 0.162 0.000 1.162 302 F CA -0.211 57.864 58.000 0.125 0.000 0.946 302 F CB 2.345 41.379 39.000 0.057 0.000 1.211 302 F HN 0.934 nan 8.300 nan 0.000 0.447 303 S N 2.053 117.918 115.700 0.276 0.000 2.564 303 S HA 0.789 5.269 4.470 0.017 0.000 0.274 303 S C -1.378 173.326 174.600 0.173 0.000 1.124 303 S CA -0.822 57.512 58.200 0.224 0.000 0.869 303 S CB 2.641 65.939 63.200 0.164 0.000 1.105 303 S HN 0.582 nan 8.310 nan 0.000 0.472 304 E N 0.738 121.025 120.200 0.145 0.000 2.293 304 E HA 0.492 4.852 4.350 0.017 0.000 0.270 304 E C -0.991 175.656 176.600 0.079 0.000 0.879 304 E CA -0.646 55.818 56.400 0.107 0.000 0.756 304 E CB 2.561 32.319 29.700 0.096 0.000 1.208 304 E HN 0.743 nan 8.360 nan 0.000 0.428 305 E N 0.645 120.878 120.200 0.055 0.000 2.334 305 E HA 0.409 4.769 4.350 0.017 0.000 0.256 305 E C -1.455 175.159 176.600 0.024 0.000 0.958 305 E CA -0.683 55.731 56.400 0.024 0.000 0.821 305 E CB 1.488 31.188 29.700 0.000 0.000 1.269 305 E HN 0.293 nan 8.360 nan 0.000 0.413 306 D N 0.312 120.705 120.400 -0.012 0.000 2.266 306 D HA 0.082 4.732 4.640 0.017 0.000 0.218 306 D C -1.737 174.471 176.300 -0.154 0.000 1.311 306 D CA -0.105 53.904 54.000 0.015 0.000 0.918 306 D CB 0.846 41.730 40.800 0.141 0.000 1.530 306 D HN 0.233 nan 8.370 nan 0.000 0.514 307 S N 2.610 118.211 115.700 -0.165 0.000 2.562 307 S HA 0.833 5.313 4.470 0.017 0.000 0.275 307 S C -0.783 173.709 174.600 -0.181 0.000 1.281 307 S CA -0.436 57.571 58.200 -0.323 0.000 1.045 307 S CB 0.177 63.276 63.200 -0.168 0.000 0.962 307 S HN 0.344 nan 8.310 nan 0.000 0.503 308 F N 0.049 120.018 119.950 0.031 0.000 2.628 308 F HA 0.638 5.175 4.527 0.017 0.000 0.309 308 F C -0.046 175.782 175.800 0.045 0.000 1.108 308 F CA -1.502 56.521 58.000 0.037 0.000 0.971 308 F CB 0.403 39.419 39.000 0.026 0.000 1.279 308 F HN 0.532 nan 8.300 nan 0.000 0.441 309 K N 0.957 121.533 120.400 0.293 0.000 1.799 309 K HA 0.250 4.581 4.320 0.017 0.000 0.215 309 K C 0.593 177.325 176.600 0.219 0.000 1.147 309 K CA 0.736 57.141 56.287 0.196 0.000 1.360 309 K CB -2.089 30.494 32.500 0.137 0.000 0.959 309 K HN 0.771 nan 8.250 nan 0.000 0.292 310 K N -1.495 119.039 120.400 0.223 0.000 3.333 310 K HA -0.159 4.171 4.320 0.017 0.000 0.267 310 K C 0.376 177.112 176.600 0.227 0.000 0.863 310 K CA 0.935 57.350 56.287 0.213 0.000 0.646 310 K CB -2.828 29.742 32.500 0.117 0.000 1.499 310 K HN 0.988 nan 8.250 nan 0.000 0.461 311 C N 1.763 121.259 119.300 0.327 0.000 2.364 311 C HA 0.632 5.102 4.460 0.017 0.000 0.405 311 C C 0.163 175.092 174.990 -0.101 0.000 1.122 311 C CA 0.113 59.167 59.018 0.060 0.000 1.601 311 C CB -0.943 26.764 27.740 -0.055 0.000 1.601 311 C HN 0.664 nan 8.230 nan 0.000 0.509 312 S N 1.465 117.209 115.700 0.073 0.000 2.706 312 S HA 0.286 4.766 4.470 0.017 0.000 0.270 312 S C 0.556 175.219 174.600 0.104 0.000 1.163 312 S CA -0.065 58.182 58.200 0.078 0.000 1.042 312 S CB 0.976 64.346 63.200 0.283 0.000 1.079 312 S HN 0.859 nan 8.310 nan 0.000 0.474 313 S N 3.147 118.887 115.700 0.067 0.000 2.786 313 S HA 0.194 4.675 4.470 0.017 0.000 0.223 313 S C 0.632 175.282 174.600 0.084 0.000 0.956 313 S CA 0.644 58.882 58.200 0.063 0.000 0.961 313 S CB -0.526 62.695 63.200 0.034 0.000 0.784 313 S HN 0.845 nan 8.310 nan 0.000 0.519 314 E N -2.388 117.902 120.200 0.150 0.000 4.071 314 E HA -0.194 4.166 4.350 0.017 0.000 0.355 314 E C 0.046 176.725 176.600 0.132 0.000 0.653 314 E CA 1.477 57.978 56.400 0.169 0.000 1.298 314 E CB -1.950 27.779 29.700 0.050 0.000 1.712 314 E HN 1.106 nan 8.360 nan 0.000 0.416 315 V N -3.575 116.424 119.914 0.141 0.000 3.242 315 V HA 0.741 4.872 4.120 0.017 0.000 0.298 315 V C 1.102 177.269 176.094 0.123 0.000 1.352 315 V CA 0.696 63.067 62.300 0.119 0.000 1.052 315 V CB 1.385 33.206 31.823 -0.003 0.000 1.101 315 V HN 0.358 nan 8.190 nan 0.000 0.446 316 E N 0.171 120.443 120.200 0.119 0.000 4.586 316 E HA -0.184 4.176 4.350 0.017 0.000 0.271 316 E C 1.688 178.327 176.600 0.065 0.000 0.767 316 E CA 2.530 58.974 56.400 0.074 0.000 1.491 316 E CB -2.165 27.557 29.700 0.037 0.000 1.758 316 E HN 2.885 nan 8.360 nan 0.000 0.398 317 A N -0.307 122.564 122.820 0.084 0.000 2.265 317 A HA 0.544 4.874 4.320 0.017 0.000 0.213 317 A C 2.238 179.835 177.584 0.021 0.000 1.255 317 A CA 2.034 54.081 52.037 0.017 0.000 0.862 317 A CB -0.920 18.081 19.000 0.001 0.000 0.852 317 A HN 1.634 nan 8.150 nan 0.000 0.484 318 K N -0.019 120.426 120.400 0.074 0.000 2.404 318 K HA 0.080 4.410 4.320 0.017 0.000 0.194 318 K C 1.249 177.857 176.600 0.012 0.000 1.023 318 K CA 0.770 57.070 56.287 0.022 0.000 1.094 318 K CB -0.926 31.646 32.500 0.121 0.000 0.841 318 K HN 0.556 nan 8.250 nan 0.000 0.523 319 N N 0.921 119.627 118.700 0.010 0.000 2.453 319 N HA -0.110 4.640 4.740 0.017 0.000 0.183 319 N C 1.538 177.046 175.510 -0.003 0.000 1.041 319 N CA 0.889 53.942 53.050 0.004 0.000 0.900 319 N CB 0.201 38.685 38.487 -0.005 0.000 0.961 319 N HN 0.297 nan 8.380 nan 0.000 0.443 320 K N 0.410 120.802 120.400 -0.013 0.000 2.062 320 K HA 0.037 4.367 4.320 0.017 0.000 0.205 320 K C 1.858 178.473 176.600 0.025 0.000 1.051 320 K CA 0.674 56.965 56.287 0.008 0.000 0.941 320 K CB -0.359 32.154 32.500 0.022 0.000 0.719 320 K HN 0.342 nan 8.250 nan 0.000 0.440 321 I N 1.529 122.099 120.570 0.000 0.000 2.361 321 I HA -0.239 3.941 4.170 0.017 0.000 0.251 321 I C 1.982 178.115 176.117 0.026 0.000 1.133 321 I CA 1.211 62.509 61.300 -0.003 0.000 1.413 321 I CB -0.277 37.687 38.000 -0.061 0.000 1.073 321 I HN 0.242 nan 8.210 nan 0.000 0.424 322 E N 0.602 120.817 120.200 0.024 0.000 2.150 322 E HA -0.200 4.160 4.350 0.017 0.000 0.193 322 E C 1.977 178.595 176.600 0.031 0.000 0.985 322 E CA 0.805 57.224 56.400 0.031 0.000 0.814 322 E CB -0.045 29.669 29.700 0.024 0.000 0.752 322 E HN 0.527 nan 8.360 nan 0.000 0.466 323 E N 0.878 121.094 120.200 0.027 0.000 2.051 323 E HA -0.163 4.198 4.350 0.017 0.000 0.192 323 E C 2.305 178.925 176.600 0.034 0.000 0.991 323 E CA 0.688 57.103 56.400 0.026 0.000 0.799 323 E CB -0.054 29.662 29.700 0.027 0.000 0.748 323 E HN 0.223 nan 8.360 nan 0.000 0.449 324 L N 0.464 121.717 121.223 0.050 0.000 1.971 324 L HA -0.269 4.082 4.340 0.017 0.000 0.215 324 L C 2.534 179.447 176.870 0.071 0.000 1.072 324 L CA 0.911 55.791 54.840 0.067 0.000 0.758 324 L CB -0.619 41.490 42.059 0.083 0.000 0.889 324 L HN 0.170 nan 8.230 nan 0.000 0.433 325 L N 0.086 121.365 121.223 0.093 0.000 2.043 325 L HA -0.218 4.132 4.340 0.017 0.000 0.212 325 L C 2.833 179.710 176.870 0.012 0.000 1.075 325 L CA 2.030 56.933 54.840 0.105 0.000 0.752 325 L CB -1.402 40.739 42.059 0.136 0.000 0.891 325 L HN 0.232 nan 8.230 nan 0.000 0.432 326 A N -0.985 121.842 122.820 0.012 0.000 1.870 326 A HA -0.319 4.011 4.320 0.017 0.000 0.219 326 A C 2.538 180.097 177.584 -0.042 0.000 1.224 326 A CA 2.792 54.822 52.037 -0.013 0.000 0.650 326 A CB -1.146 17.852 19.000 -0.004 0.000 0.836 326 A HN 0.458 nan 8.150 nan 0.000 0.454 327 S N -0.416 115.264 115.700 -0.033 0.000 2.357 327 S HA -0.027 4.454 4.470 0.017 0.000 0.221 327 S C 1.880 176.423 174.600 -0.095 0.000 1.031 327 S CA 1.273 59.445 58.200 -0.047 0.000 0.982 327 S CB -0.512 62.678 63.200 -0.016 0.000 0.853 327 S HN 0.458 nan 8.310 nan 0.000 0.458 328 L N 0.807 121.965 121.223 -0.109 0.000 2.013 328 L HA -0.185 4.165 4.340 0.017 0.000 0.212 328 L C 2.195 178.785 176.870 -0.468 0.000 1.073 328 L CA 1.040 55.727 54.840 -0.256 0.000 0.753 328 L CB -0.643 41.271 42.059 -0.242 0.000 0.890 328 L HN 0.273 nan 8.230 nan 0.000 0.432 329 L N -0.170 120.823 121.223 -0.385 0.000 2.131 329 L HA -0.211 4.140 4.340 0.017 0.000 0.210 329 L C 2.339 179.053 176.870 -0.259 0.000 1.092 329 L CA 1.498 56.128 54.840 -0.350 0.000 0.759 329 L CB -1.020 40.936 42.059 -0.171 0.000 0.903 329 L HN 0.347 nan 8.230 nan 0.000 0.435 330 N N -0.291 118.295 118.700 -0.190 0.000 2.270 330 N HA -0.120 4.630 4.740 0.017 0.000 0.181 330 N C 1.973 177.385 175.510 -0.163 0.000 1.016 330 N CA 0.931 53.896 53.050 -0.141 0.000 0.870 330 N CB 0.227 38.659 38.487 -0.093 0.000 0.979 330 N HN 0.341 nan 8.380 nan 0.000 0.431 331 R N 0.058 120.439 120.500 -0.198 0.000 2.057 331 R HA 0.056 4.406 4.340 0.017 0.000 0.224 331 R C 2.232 178.293 176.300 -0.398 0.000 1.136 331 R CA 0.775 56.764 56.100 -0.186 0.000 0.968 331 R CB -0.554 29.708 30.300 -0.063 0.000 0.863 331 R HN 0.016 nan 8.270 nan 0.000 0.433 332 V N 1.337 120.863 119.914 -0.646 0.000 2.453 332 V HA -0.355 3.775 4.120 0.017 0.000 0.252 332 V C 2.570 178.371 176.094 -0.488 0.000 1.068 332 V CA 1.734 63.508 62.300 -0.876 0.000 1.070 332 V CB -0.595 30.727 31.823 -0.836 0.000 0.664 332 V HN 0.522 nan 8.190 nan 0.000 0.461 333 C N -0.321 118.780 119.300 -0.331 0.000 3.440 333 C HA -0.165 4.305 4.460 0.017 0.000 0.294 333 C C 2.900 177.792 174.990 -0.163 0.000 1.261 333 C CA 1.390 60.288 59.018 -0.200 0.000 1.783 333 C CB -1.001 26.648 27.740 -0.152 0.000 2.126 333 C HN 0.599 nan 8.230 nan 0.000 0.460 334 Q N 0.551 120.270 119.800 -0.136 0.000 2.167 334 Q HA -0.347 4.004 4.340 0.017 0.000 0.218 334 Q C 1.586 177.534 176.000 -0.087 0.000 1.033 334 Q CA 2.873 58.619 55.803 -0.096 0.000 0.918 334 Q CB -1.259 27.430 28.738 -0.082 0.000 1.019 334 Q HN 0.886 nan 8.270 nan 0.000 0.417 335 D N -1.688 118.647 120.400 -0.109 0.000 2.177 335 D HA -0.221 4.429 4.640 0.017 0.000 0.189 335 D C 1.453 177.724 176.300 -0.048 0.000 1.002 335 D CA 3.446 57.411 54.000 -0.058 0.000 0.845 335 D CB -0.354 40.409 40.800 -0.061 0.000 0.960 335 D HN 0.478 nan 8.370 nan 0.000 0.447 336 G N -1.395 107.365 108.800 -0.067 0.000 3.031 336 G HA2 -0.212 3.758 3.960 0.017 0.000 0.198 336 G HA3 -0.212 3.758 3.960 0.017 0.000 0.198 336 G C 0.262 175.144 174.900 -0.030 0.000 1.242 336 G CA 0.026 45.101 45.100 -0.041 0.000 0.878 336 G HN 0.478 nan 8.290 nan 0.000 0.493 337 R N 1.243 121.733 120.500 -0.016 0.000 2.822 337 R HA 0.615 4.965 4.340 0.017 0.000 0.277 337 R C 0.330 176.624 176.300 -0.011 0.000 1.102 337 R CA 0.783 56.884 56.100 0.001 0.000 1.207 337 R CB 0.161 30.480 30.300 0.031 0.000 1.139 337 R HN 0.706 nan 8.270 nan 0.000 0.557 338 K N 1.753 122.170 120.400 0.028 0.000 2.378 338 K HA 0.433 4.763 4.320 0.017 0.000 0.252 338 K C -2.721 173.967 176.600 0.146 0.000 0.931 338 K CA -2.093 54.241 56.287 0.079 0.000 0.794 338 K CB 1.273 33.856 32.500 0.138 0.000 1.181 338 K HN 0.545 nan 8.250 nan 0.000 0.425 339 P HA 0.335 nan 4.420 nan 0.000 0.282 339 P C -0.657 176.878 177.300 0.392 0.000 1.249 339 P CA -0.012 63.243 63.100 0.259 0.000 0.806 339 P CB 0.633 32.536 31.700 0.339 0.000 0.984 340 H N -0.179 118.936 119.070 0.075 0.000 2.581 340 H HA 0.273 4.839 4.556 0.017 0.000 0.275 340 H C -0.303 175.036 175.328 0.018 0.000 1.126 340 H CA -0.241 55.832 56.048 0.042 0.000 1.097 340 H CB 0.897 30.681 29.762 0.037 0.000 1.626 340 H HN 0.371 nan 8.280 nan 0.000 0.565 341 T N 0.912 115.537 114.554 0.119 0.000 2.932 341 T HA 0.284 4.644 4.350 0.017 0.000 0.318 341 T C -1.166 173.483 174.700 -0.084 0.000 1.265 341 T CA -0.497 61.617 62.100 0.024 0.000 1.036 341 T CB 2.895 71.790 68.868 0.044 0.000 1.209 341 T HN -0.044 nan 8.240 nan 0.000 0.484 342 V N 1.915 121.732 119.914 -0.162 0.000 3.040 342 V HA 0.931 5.061 4.120 0.017 0.000 0.312 342 V C -1.087 174.901 176.094 -0.177 0.000 1.115 342 V CA -0.776 61.326 62.300 -0.330 0.000 0.998 342 V CB 2.243 33.783 31.823 -0.471 0.000 1.042 342 V HN 0.879 nan 8.190 nan 0.000 0.433 343 R N 2.955 123.355 120.500 -0.167 0.000 2.710 343 R HA 0.726 5.077 4.340 0.017 0.000 0.270 343 R C -2.510 173.758 176.300 -0.052 0.000 1.021 343 R CA -0.610 55.447 56.100 -0.071 0.000 0.889 343 R CB 1.971 32.256 30.300 -0.025 0.000 1.243 343 R HN 0.570 nan 8.270 nan 0.000 0.464 344 L N 3.186 124.394 121.223 -0.025 0.000 2.408 344 L HA 0.613 4.963 4.340 0.017 0.000 0.268 344 L C -0.761 176.105 176.870 -0.007 0.000 0.986 344 L CA -0.331 54.495 54.840 -0.022 0.000 0.820 344 L CB 2.175 44.216 42.059 -0.030 0.000 1.303 344 L HN 0.506 nan 8.230 nan 0.000 0.411 345 I N 3.700 124.263 120.570 -0.013 0.000 2.785 345 I HA 0.687 4.867 4.170 0.017 0.000 0.302 345 I C -0.570 175.535 176.117 -0.019 0.000 1.069 345 I CA -0.815 60.481 61.300 -0.006 0.000 1.045 345 I CB 2.311 40.309 38.000 -0.003 0.000 1.236 345 I HN 0.600 nan 8.210 nan 0.000 0.429 346 I N 0.883 121.449 120.570 -0.006 0.000 3.279 346 I HA 0.686 4.866 4.170 0.017 0.000 0.315 346 I C -1.294 174.818 176.117 -0.009 0.000 1.225 346 I CA -0.912 60.383 61.300 -0.009 0.000 0.947 346 I CB 2.604 40.625 38.000 0.035 0.000 1.293 346 I HN 0.627 nan 8.210 nan 0.000 0.468 347 R N 1.267 121.758 120.500 -0.015 0.000 2.855 347 R HA 0.716 5.066 4.340 0.017 0.000 0.266 347 R C -1.569 174.739 176.300 0.013 0.000 1.034 347 R CA -0.937 55.156 56.100 -0.013 0.000 0.944 347 R CB 2.524 32.795 30.300 -0.047 0.000 1.219 347 R HN 0.842 nan 8.270 nan 0.000 0.474 348 R N 0.669 121.179 120.500 0.017 0.000 2.533 348 R HA 0.290 4.640 4.340 0.017 0.000 0.288 348 R C -0.997 175.318 176.300 0.025 0.000 1.039 348 R CA -0.449 55.669 56.100 0.031 0.000 0.909 348 R CB 1.606 31.928 30.300 0.037 0.000 1.195 348 R HN 0.622 nan 8.270 nan 0.000 0.438 349 Y N 0.671 120.990 120.300 0.032 0.000 2.346 349 Y HA 0.617 5.177 4.550 0.017 0.000 0.330 349 Y C 0.786 176.700 175.900 0.024 0.000 1.178 349 Y CA 0.332 58.448 58.100 0.027 0.000 1.331 349 Y CB 0.722 39.203 38.460 0.035 0.000 1.253 349 Y HN 1.010 nan 8.280 nan 0.000 0.529 350 S N 0.225 115.936 115.700 0.018 0.000 5.203 350 S HA 0.601 5.081 4.470 0.017 0.000 0.202 350 S C 1.252 175.858 174.600 0.011 0.000 1.245 350 S CA 0.603 58.812 58.200 0.015 0.000 0.991 350 S CB -0.868 62.342 63.200 0.016 0.000 1.932 350 S HN 2.132 nan 8.310 nan 0.000 0.521 351 S N 0.093 115.799 115.700 0.010 0.000 2.207 351 S HA 0.607 5.087 4.470 0.017 0.000 0.226 351 S C 0.833 175.436 174.600 0.006 0.000 1.286 351 S CA 1.194 59.398 58.200 0.007 0.000 1.004 351 S CB -0.830 62.375 63.200 0.007 0.000 0.907 351 S HN 1.826 nan 8.310 nan 0.000 0.443 352 E N -0.022 120.182 120.200 0.006 0.000 2.427 352 E HA 0.517 4.877 4.350 0.017 0.000 0.259 352 E C 0.036 176.641 176.600 0.008 0.000 1.267 352 E CA -0.373 56.030 56.400 0.005 0.000 1.425 352 E CB -1.200 28.502 29.700 0.003 0.000 1.482 352 E HN 0.904 nan 8.360 nan 0.000 0.460 353 K N 0.221 120.626 120.400 0.008 0.000 2.163 353 K HA 0.374 4.705 4.320 0.017 0.000 0.267 353 K C 1.062 177.667 176.600 0.009 0.000 1.098 353 K CA 0.590 56.883 56.287 0.010 0.000 1.062 353 K CB -1.824 30.682 32.500 0.010 0.000 1.033 353 K HN 1.099 nan 8.250 nan 0.000 0.396 354 H N -0.744 118.334 119.070 0.014 0.000 2.560 354 H HA 0.266 4.833 4.556 0.017 0.000 0.283 354 H C 0.708 176.045 175.328 0.015 0.000 1.028 354 H CA 1.889 57.945 56.048 0.014 0.000 1.221 354 H CB -0.666 29.116 29.762 0.034 0.000 1.363 354 H HN 1.603 nan 8.280 nan 0.000 0.594 355 Y N -2.054 118.256 120.300 0.016 0.000 2.252 355 Y HA 0.540 5.100 4.550 0.017 0.000 0.321 355 Y C 0.187 176.095 175.900 0.013 0.000 1.208 355 Y CA -0.853 57.257 58.100 0.015 0.000 1.258 355 Y CB 0.434 38.910 38.460 0.026 0.000 1.235 355 Y HN 0.987 nan 8.280 nan 0.000 0.408 356 G N 1.335 110.140 108.800 0.007 0.000 2.618 356 G HA2 0.810 4.780 3.960 0.017 0.000 0.289 356 G HA3 0.810 4.780 3.960 0.017 0.000 0.289 356 G C -0.786 174.117 174.900 0.005 0.000 1.493 356 G CA 0.343 45.448 45.100 0.008 0.000 1.133 356 G HN 1.937 nan 8.290 nan 0.000 0.578 357 R N 1.284 121.788 120.500 0.007 0.000 2.771 357 R HA 0.969 5.319 4.340 0.017 0.000 0.274 357 R C -0.814 175.494 176.300 0.013 0.000 0.987 357 R CA -0.841 55.262 56.100 0.006 0.000 0.908 357 R CB 1.343 31.644 30.300 0.002 0.000 1.213 357 R HN 0.613 nan 8.270 nan 0.000 0.468 358 E N 0.646 120.856 120.200 0.017 0.000 2.314 358 E HA 0.605 4.965 4.350 0.017 0.000 0.272 358 E C -1.282 175.333 176.600 0.025 0.000 0.884 358 E CA -0.937 55.477 56.400 0.024 0.000 0.753 358 E CB 2.434 32.154 29.700 0.034 0.000 1.213 358 E HN 0.800 nan 8.360 nan 0.000 0.432 359 S N 2.147 117.862 115.700 0.025 0.000 2.536 359 S HA 0.615 5.095 4.470 0.017 0.000 0.271 359 S C -0.935 173.679 174.600 0.024 0.000 1.134 359 S CA -1.190 57.023 58.200 0.022 0.000 0.897 359 S CB 1.602 64.812 63.200 0.015 0.000 1.094 359 S HN 0.299 nan 8.310 nan 0.000 0.473 360 R N 2.129 122.644 120.500 0.024 0.000 2.275 360 R HA 0.426 4.776 4.340 0.017 0.000 0.326 360 R C -0.524 175.780 176.300 0.007 0.000 0.973 360 R CA -0.325 55.788 56.100 0.023 0.000 0.854 360 R CB 1.041 31.364 30.300 0.038 0.000 1.156 360 R HN 0.866 nan 8.270 nan 0.000 0.487 361 Q N 1.884 121.687 119.800 0.005 0.000 2.235 361 Q HA 0.512 4.862 4.340 0.017 0.000 0.250 361 Q C -0.778 175.218 176.000 -0.006 0.000 0.909 361 Q CA -0.363 55.437 55.803 -0.004 0.000 0.910 361 Q CB 1.292 30.033 28.738 0.004 0.000 1.223 361 Q HN 0.799 nan 8.270 nan 0.000 0.432 362 C N 3.288 122.577 119.300 -0.019 0.000 3.181 362 C HA 0.628 5.099 4.460 0.017 0.000 0.362 362 C C -2.938 172.037 174.990 -0.024 0.000 1.125 362 C CA -1.671 57.337 59.018 -0.016 0.000 1.265 362 C CB 1.105 28.836 27.740 -0.016 0.000 1.632 362 C HN 0.675 nan 8.230 nan 0.000 0.525 363 P HA 0.359 nan 4.420 nan 0.000 0.269 363 P C -0.652 176.630 177.300 -0.030 0.000 1.217 363 P CA 0.125 63.219 63.100 -0.009 0.000 0.783 363 P CB 0.365 32.064 31.700 -0.002 0.000 0.898 364 I N 3.243 123.792 120.570 -0.034 0.000 2.336 364 I HA 0.244 4.425 4.170 0.017 0.000 0.292 364 I C -2.010 174.070 176.117 -0.062 0.000 0.991 364 I CA -2.579 58.693 61.300 -0.047 0.000 1.227 364 I CB 1.312 39.293 38.000 -0.032 0.000 1.366 364 I HN 0.157 nan 8.210 nan 0.000 0.466 365 P HA -0.066 nan 4.420 nan 0.000 0.258 365 P C 0.907 178.165 177.300 -0.071 0.000 1.172 365 P CA 0.262 63.333 63.100 -0.048 0.000 0.762 365 P CB 0.504 32.187 31.700 -0.028 0.000 0.764 366 S N 1.748 117.392 115.700 -0.093 0.000 2.407 366 S HA -0.339 4.141 4.470 0.017 0.000 0.235 366 S C 1.939 176.497 174.600 -0.070 0.000 1.036 366 S CA 1.913 60.043 58.200 -0.117 0.000 1.013 366 S CB -1.614 61.527 63.200 -0.099 0.000 0.820 366 S HN 0.667 nan 8.310 nan 0.000 0.476 367 H N 1.087 120.131 119.070 -0.044 0.000 2.363 367 H HA 0.217 4.784 4.556 0.017 0.000 0.301 367 H C 2.707 178.024 175.328 -0.018 0.000 1.074 367 H CA 1.941 57.974 56.048 -0.026 0.000 1.354 367 H CB -1.134 28.617 29.762 -0.018 0.000 1.397 367 H HN 0.670 nan 8.280 nan 0.000 0.516 368 V N -0.606 119.298 119.914 -0.017 0.000 2.913 368 V HA -0.077 4.053 4.120 0.017 0.000 0.260 368 V C 2.304 178.401 176.094 0.006 0.000 1.098 368 V CA 1.588 63.887 62.300 -0.002 0.000 1.121 368 V CB -0.917 30.908 31.823 0.004 0.000 0.714 368 V HN 0.714 nan 8.190 nan 0.000 0.487 369 I N 0.001 120.565 120.570 -0.010 0.000 2.127 369 I HA -0.186 3.994 4.170 0.017 0.000 0.241 369 I C 2.053 178.177 176.117 0.012 0.000 1.075 369 I CA 1.372 62.675 61.300 0.005 0.000 1.334 369 I CB -0.340 37.638 38.000 -0.036 0.000 1.040 369 I HN 0.452 nan 8.210 nan 0.000 0.405 380 M N 1.068 120.683 119.600 0.025 0.000 2.066 380 M HA -0.156 4.334 4.480 0.017 0.000 0.259 380 M C 2.466 178.788 176.300 0.036 0.000 1.074 380 M CA 2.945 58.267 55.300 0.037 0.000 1.114 380 M CB -0.303 32.314 32.600 0.028 0.000 1.306 380 M HN 0.796 nan 8.290 nan 0.000 0.411 381 T N -0.559 114.011 114.554 0.026 0.000 2.578 381 T HA -0.230 4.130 4.350 0.017 0.000 0.252 381 T C -0.841 173.874 174.700 0.026 0.000 1.192 381 T CA 2.068 64.182 62.100 0.023 0.000 1.143 381 T CB -2.746 66.132 68.868 0.017 0.000 0.848 381 T HN 0.264 nan 8.240 nan 0.000 0.450 382 P HA -0.040 nan 4.420 nan 0.000 0.211 382 P C 1.987 179.303 177.300 0.027 0.000 1.179 382 P CA 1.115 64.228 63.100 0.022 0.000 0.910 382 P CB -0.203 31.508 31.700 0.018 0.000 0.785 383 M N -0.825 118.798 119.600 0.037 0.000 2.108 383 M HA -0.153 4.337 4.480 0.017 0.000 0.257 383 M C 2.039 178.363 176.300 0.040 0.000 1.071 383 M CA 1.705 57.031 55.300 0.043 0.000 1.093 383 M CB -1.580 31.075 32.600 0.091 0.000 1.345 383 M HN -0.186 nan 8.290 nan 0.000 0.403 384 V N 0.597 120.539 119.914 0.046 0.000 2.220 384 V HA -0.329 3.802 4.120 0.017 0.000 0.250 384 V C 2.283 178.406 176.094 0.048 0.000 1.056 384 V CA 2.432 64.760 62.300 0.046 0.000 1.016 384 V CB -0.860 30.989 31.823 0.043 0.000 0.639 384 V HN 0.459 nan 8.190 nan 0.000 0.446 385 D N -0.139 120.286 120.400 0.042 0.000 2.178 385 D HA -0.152 4.498 4.640 0.017 0.000 0.201 385 D C 2.214 178.540 176.300 0.042 0.000 0.980 385 D CA 1.730 55.757 54.000 0.045 0.000 0.842 385 D CB 0.079 40.899 40.800 0.033 0.000 0.948 385 D HN 0.419 nan 8.370 nan 0.000 0.472 386 I N 1.027 121.614 120.570 0.028 0.000 2.163 386 I HA -0.219 3.961 4.170 0.017 0.000 0.243 386 I C 2.752 178.882 176.117 0.021 0.000 1.085 386 I CA 1.315 62.625 61.300 0.015 0.000 1.347 386 I CB -1.324 36.675 38.000 -0.002 0.000 1.044 386 I HN 0.116 nan 8.210 nan 0.000 0.408 387 L N -0.705 120.533 121.223 0.023 0.000 2.217 387 L HA -0.153 4.197 4.340 0.017 0.000 0.211 387 L C 2.833 179.763 176.870 0.100 0.000 1.107 387 L CA 0.861 55.718 54.840 0.029 0.000 0.783 387 L CB -0.651 41.410 42.059 0.003 0.000 0.919 387 L HN 0.439 nan 8.230 nan 0.000 0.442 388 M N 0.593 120.265 119.600 0.121 0.000 2.117 388 M HA -0.181 4.309 4.480 0.017 0.000 0.262 388 M C 2.821 179.227 176.300 0.176 0.000 1.065 388 M CA 2.233 57.657 55.300 0.206 0.000 1.114 388 M CB -1.384 31.303 32.600 0.145 0.000 1.361 388 M HN 0.249 nan 8.290 nan 0.000 0.408 389 K N 0.722 121.180 120.400 0.096 0.000 2.097 389 K HA -0.025 4.306 4.320 0.017 0.000 0.206 389 K C 2.016 178.662 176.600 0.076 0.000 1.049 389 K CA 1.419 57.742 56.287 0.061 0.000 0.933 389 K CB -1.485 31.036 32.500 0.035 0.000 0.717 389 K HN 0.518 nan 8.250 nan 0.000 0.442 390 L N -1.063 120.215 121.223 0.092 0.000 2.201 390 L HA 0.057 4.407 4.340 0.017 0.000 0.212 390 L C 2.537 179.512 176.870 0.175 0.000 1.105 390 L CA 0.991 55.886 54.840 0.092 0.000 0.775 390 L CB -0.375 41.717 42.059 0.056 0.000 0.913 390 L HN 0.503 nan 8.230 nan 0.000 0.440 391 F N 1.328 121.283 119.950 0.008 0.000 2.039 391 F HA -0.240 4.297 4.527 0.017 0.000 0.294 391 F C 2.772 178.581 175.800 0.016 0.000 1.130 391 F CA 1.081 59.090 58.000 0.016 0.000 1.189 391 F CB 0.068 39.081 39.000 0.021 0.000 0.983 391 F HN -0.136 nan 8.300 nan 0.000 0.471 392 R N 0.690 121.148 120.500 -0.069 0.000 2.117 392 R HA -0.259 4.091 4.340 0.017 0.000 0.243 392 R C 1.976 178.233 176.300 -0.071 0.000 1.143 392 R CA 1.610 57.585 56.100 -0.208 0.000 0.968 392 R CB -0.916 29.292 30.300 -0.154 0.000 0.863 392 R HN 0.369 nan 8.270 nan 0.000 0.444 393 N N 0.500 119.203 118.700 0.004 0.000 2.430 393 N HA -0.138 4.613 4.740 0.017 0.000 0.186 393 N C 0.165 175.693 175.510 0.029 0.000 1.032 393 N CA 0.892 53.952 53.050 0.016 0.000 0.893 393 N CB 0.227 38.733 38.487 0.031 0.000 0.957 393 N HN 0.220 nan 8.380 nan 0.000 0.442 405 L N 1.404 122.363 121.223 -0.440 0.000 2.313 405 L HA 1.013 5.363 4.340 0.017 0.000 0.268 405 L C -0.593 176.100 176.870 -0.295 0.000 1.010 405 L CA -1.449 53.092 54.840 -0.498 0.000 0.814 405 L CB 1.010 42.909 42.059 -0.267 0.000 1.304 405 L HN 0.475 nan 8.230 nan 0.000 0.441 406 L N 1.880 122.974 121.223 -0.215 0.000 2.543 406 L HA 0.716 5.067 4.340 0.017 0.000 0.265 406 L C -0.376 176.474 176.870 -0.033 0.000 0.945 406 L CA -0.646 54.151 54.840 -0.071 0.000 0.869 406 L CB 2.222 44.301 42.059 0.032 0.000 1.294 406 L HN 0.952 nan 8.230 nan 0.000 0.405 407 S N 1.629 117.316 115.700 -0.023 0.000 2.543 407 S HA 0.763 5.244 4.470 0.017 0.000 0.271 407 S C -1.055 173.563 174.600 0.030 0.000 1.148 407 S CA -0.772 57.437 58.200 0.015 0.000 0.914 407 S CB 2.113 65.323 63.200 0.017 0.000 1.096 407 S HN 0.172 nan 8.310 nan 0.000 0.471 408 V N 1.499 121.458 119.914 0.075 0.000 2.532 408 V HA 0.680 4.811 4.120 0.017 0.000 0.295 408 V C -0.139 176.058 176.094 0.171 0.000 1.041 408 V CA -0.645 61.715 62.300 0.099 0.000 0.926 408 V CB 1.353 33.275 31.823 0.165 0.000 0.992 408 V HN 1.164 nan 8.190 nan 0.000 0.457 409 C N 6.207 125.582 119.300 0.125 0.000 2.442 409 C HA 0.634 5.104 4.460 0.017 0.000 0.335 409 C C -0.783 174.311 174.990 0.174 0.000 1.134 409 C CA -0.798 58.340 59.018 0.200 0.000 1.344 409 C CB -0.452 27.361 27.740 0.122 0.000 1.956 409 C HN 0.671 nan 8.230 nan 0.000 0.438 410 F N 6.022 126.054 119.950 0.137 0.000 2.421 410 F HA 0.554 5.091 4.527 0.017 0.000 0.358 410 F C 1.193 177.111 175.800 0.198 0.000 1.115 410 F CA -0.166 57.917 58.000 0.137 0.000 1.160 410 F CB 0.576 39.635 39.000 0.098 0.000 1.123 410 F HN 0.890 nan 8.300 nan 0.000 0.508 411 C N 1.758 121.207 119.300 0.248 0.000 3.256 411 C HA 0.598 5.068 4.460 0.017 0.000 0.361 411 C C 0.516 175.602 174.990 0.160 0.000 1.665 411 C CA -1.196 57.946 59.018 0.207 0.000 1.445 411 C CB 1.574 29.391 27.740 0.129 0.000 2.144 411 C HN 0.919 nan 8.230 nan 0.000 0.448 412 N N 0.414 119.182 118.700 0.112 0.000 2.708 412 N HA -0.138 4.612 4.740 0.017 0.000 0.255 412 N C -0.766 174.770 175.510 0.043 0.000 1.046 412 N CA 0.241 53.333 53.050 0.070 0.000 0.715 412 N CB -0.467 38.067 38.487 0.077 0.000 0.895 412 N HN 0.685 nan 8.380 nan 0.000 0.545 413 L N 0.913 122.175 121.223 0.065 0.000 2.417 413 L HA 0.347 4.698 4.340 0.017 0.000 0.268 413 L C 1.009 177.831 176.870 -0.080 0.000 1.158 413 L CA 0.824 55.688 54.840 0.041 0.000 0.819 413 L CB 0.833 42.984 42.059 0.154 0.000 1.112 413 L HN 0.286 nan 8.230 nan 0.000 0.458 414 K N 0.000 120.309 120.400 -0.152 0.000 2.780 414 K HA 0.000 4.330 4.320 0.017 0.000 0.191 414 K CA 0.000 56.178 56.287 -0.181 0.000 0.838 414 K CB 0.000 32.248 32.500 -0.421 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543