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 3h4b_1_A DATA FIRST_RESID 25 DATA SEQUENCE ASSRVIVHVD LDCFYAQVEM ISNPELKDKP LGVQQKYLVV TCNYEARKLG DATA SEQUENCE VKKLMNVRDA KEKCPQLVLV NGEDLTRYRE MSYKVTELLE EFSPVVERLG DATA SEQUENCE FDENFVDLTE MVEKRLQQLQ SDELSAVTVS GHVYNNQSIN LLDVLHIRLL DATA SEQUENCE VGSQIAAEMR EAMYNQLGLT GCAGVASNKL LAKLVSGVFK PNQQTVLLPE DATA SEQUENCE SCQHLIHSLN HIKEIPGIGY KTAKCLEALG INSVRDLQTF SPKILEKELG DATA SEQUENCE ISVAQRIQKL SFGEDNSPVI LSGPPQSFSE EDSFKKCSSE VEAKNKIEEL DATA SEQUENCE LASLLNRVCQ DGRKPHTVRL IIRRYSSEKH YGRESRQCPI PSHVIQXXXX DATA SEQUENCE XXXXVMTPMV DILMKLFRNM XXXXXXXXXT LLSVCFCNLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.587 177.584 0.005 0.000 1.274 25 A CA 0.000 52.041 52.037 0.006 0.000 0.836 25 A CB 0.000 19.003 19.000 0.005 0.000 0.831 26 S N 0.295 115.999 115.700 0.006 0.000 5.361 26 S HA 0.158 4.636 4.470 0.013 0.000 0.140 26 S C 0.257 174.861 174.600 0.008 0.000 1.100 26 S CA 1.105 59.308 58.200 0.005 0.000 1.373 26 S CB -0.780 62.423 63.200 0.005 0.000 1.803 26 S HN 2.147 nan 8.310 nan 0.000 0.495 27 S N 2.356 118.063 115.700 0.012 0.000 2.422 27 S HA 0.650 5.128 4.470 0.013 0.000 0.298 27 S C -0.403 174.209 174.600 0.020 0.000 1.118 27 S CA -0.550 57.661 58.200 0.017 0.000 1.083 27 S CB 0.294 63.508 63.200 0.023 0.000 0.971 27 S HN 0.460 nan 8.310 nan 0.000 0.478 28 R N 2.572 123.083 120.500 0.019 0.000 2.674 28 R HA 0.663 5.011 4.340 0.013 0.000 0.266 28 R C -1.077 175.240 176.300 0.028 0.000 1.016 28 R CA -0.875 55.237 56.100 0.021 0.000 1.062 28 R CB 1.531 31.841 30.300 0.016 0.000 1.142 28 R HN 0.440 nan 8.270 nan 0.000 0.517 29 V N 4.194 124.128 119.914 0.032 0.000 2.340 29 V HA 0.296 4.424 4.120 0.013 0.000 0.277 29 V C -0.433 175.688 176.094 0.045 0.000 1.017 29 V CA -0.623 61.698 62.300 0.036 0.000 0.820 29 V CB 1.051 32.894 31.823 0.033 0.000 1.028 29 V HN 0.526 nan 8.190 nan 0.000 0.436 30 I N 4.293 124.898 120.570 0.058 0.000 2.577 30 I HA 0.586 4.764 4.170 0.013 0.000 0.305 30 I C -0.066 176.112 176.117 0.102 0.000 0.986 30 I CA -0.802 60.553 61.300 0.093 0.000 1.189 30 I CB 1.917 39.986 38.000 0.116 0.000 1.355 30 I HN 0.324 nan 8.210 nan 0.000 0.476 31 V N 5.266 125.252 119.914 0.119 0.000 2.709 31 V HA 0.415 4.543 4.120 0.013 0.000 0.308 31 V C -0.950 175.189 176.094 0.074 0.000 1.062 31 V CA -0.437 61.906 62.300 0.071 0.000 0.901 31 V CB 2.033 33.849 31.823 -0.012 0.000 1.003 31 V HN 0.836 nan 8.190 nan 0.000 0.425 32 H N 6.017 125.026 119.070 -0.102 0.000 2.551 32 H HA 0.590 5.153 4.556 0.012 0.000 0.321 32 H C -1.583 173.587 175.328 -0.263 0.000 1.028 32 H CA -0.467 55.385 56.048 -0.327 0.000 1.215 32 H CB 1.799 31.362 29.762 -0.333 0.000 1.414 32 H HN 0.513 nan 8.280 nan 0.000 0.480 33 V N 5.895 125.376 119.914 -0.720 0.000 2.370 33 V HA 0.108 4.236 4.120 0.013 0.000 0.279 33 V C 0.046 175.729 176.094 -0.684 0.000 1.029 33 V CA -0.518 61.462 62.300 -0.534 0.000 0.870 33 V CB 1.370 32.995 31.823 -0.330 0.000 0.984 33 V HN 0.736 nan 8.190 nan 0.000 0.451 34 D N 4.845 124.957 120.400 -0.479 0.000 2.473 34 D HA 0.372 5.020 4.640 0.013 0.000 0.253 34 D C -0.753 175.454 176.300 -0.153 0.000 1.233 34 D CA -0.499 53.300 54.000 -0.334 0.000 0.908 34 D CB 1.587 42.253 40.800 -0.224 0.000 1.170 34 D HN 0.221 nan 8.370 nan 0.000 0.558 35 L N 3.367 124.506 121.223 -0.140 0.000 2.416 35 L HA 0.180 4.528 4.340 0.013 0.000 0.272 35 L C 0.742 177.647 176.870 0.058 0.000 1.161 35 L CA 0.204 55.035 54.840 -0.016 0.000 0.845 35 L CB 0.461 42.528 42.059 0.014 0.000 1.119 35 L HN 0.306 nan 8.230 nan 0.000 0.464 36 D N 2.056 122.528 120.400 0.120 0.000 2.425 36 D HA 0.012 4.660 4.640 0.013 0.000 0.247 36 D C 0.871 177.260 176.300 0.149 0.000 1.147 36 D CA 0.083 54.188 54.000 0.176 0.000 0.879 36 D CB 0.543 41.499 40.800 0.260 0.000 1.179 36 D HN 0.902 nan 8.370 nan 0.000 0.456 37 C N 2.524 121.856 119.300 0.052 0.000 3.078 37 C HA -0.251 4.217 4.460 0.013 0.000 0.226 37 C C 1.849 176.858 174.990 0.033 0.000 1.483 37 C CA -0.858 58.138 59.018 -0.036 0.000 2.038 37 C CB -3.009 24.661 27.740 -0.116 0.000 1.373 37 C HN 0.683 nan 8.230 nan 0.000 0.461 38 F N 1.341 121.229 119.950 -0.103 0.000 2.053 38 F HA -0.261 4.273 4.527 0.012 0.000 0.295 38 F C 2.201 178.013 175.800 0.019 0.000 1.102 38 F CA 2.815 60.789 58.000 -0.043 0.000 1.225 38 F CB -0.639 38.324 39.000 -0.062 0.000 0.961 38 F HN 0.494 nan 8.300 nan 0.000 0.495 39 Y N 0.015 120.081 120.300 -0.389 0.000 2.181 39 Y HA -0.099 4.460 4.550 0.014 0.000 0.288 39 Y C 2.673 178.335 175.900 -0.396 0.000 1.146 39 Y CA 0.740 58.379 58.100 -0.768 0.000 1.164 39 Y CB -1.806 36.153 38.460 -0.835 0.000 0.982 39 Y HN 0.191 nan 8.280 nan 0.000 0.515 40 A N -0.195 122.591 122.820 -0.055 0.000 1.902 40 A HA -0.267 4.061 4.320 0.013 0.000 0.217 40 A C 2.276 179.851 177.584 -0.015 0.000 1.181 40 A CA 1.792 53.817 52.037 -0.020 0.000 0.623 40 A CB -0.897 18.091 19.000 -0.020 0.000 0.818 40 A HN 0.506 nan 8.150 nan 0.000 0.443 41 Q N -0.486 119.298 119.800 -0.027 0.000 2.135 41 Q HA -0.140 4.208 4.340 0.013 0.000 0.204 41 Q C 1.960 177.936 176.000 -0.040 0.000 0.981 41 Q CA 1.846 57.649 55.803 -0.001 0.000 0.856 41 Q CB -0.181 28.585 28.738 0.047 0.000 0.902 41 Q HN 0.506 nan 8.270 nan 0.000 0.425 42 V N 0.613 120.453 119.914 -0.123 0.000 2.346 42 V HA -0.174 3.954 4.120 0.013 0.000 0.244 42 V C 2.090 178.196 176.094 0.021 0.000 1.037 42 V CA 1.507 63.765 62.300 -0.069 0.000 1.029 42 V CB -0.449 31.335 31.823 -0.065 0.000 0.663 42 V HN 0.290 nan 8.190 nan 0.000 0.454 43 E N 0.086 120.321 120.200 0.057 0.000 2.085 43 E HA -0.205 4.153 4.350 0.013 0.000 0.194 43 E C 2.182 178.801 176.600 0.032 0.000 0.994 43 E CA 1.516 57.953 56.400 0.061 0.000 0.801 43 E CB -0.378 29.367 29.700 0.074 0.000 0.743 43 E HN 0.554 nan 8.360 nan 0.000 0.453 44 M N -0.022 119.594 119.600 0.027 0.000 2.159 44 M HA -0.103 4.385 4.480 0.013 0.000 0.263 44 M C 2.382 178.696 176.300 0.024 0.000 1.063 44 M CA 1.170 56.487 55.300 0.028 0.000 1.110 44 M CB -0.294 32.329 32.600 0.037 0.000 1.374 44 M HN 0.042 nan 8.290 nan 0.000 0.411 45 I N -0.530 120.051 120.570 0.019 0.000 2.394 45 I HA -0.234 3.944 4.170 0.013 0.000 0.251 45 I C 2.367 178.488 176.117 0.006 0.000 1.136 45 I CA 0.802 62.110 61.300 0.012 0.000 1.425 45 I CB -0.312 37.692 38.000 0.006 0.000 1.079 45 I HN 0.236 nan 8.210 nan 0.000 0.425 46 S N 0.573 116.277 115.700 0.006 0.000 2.361 46 S HA -0.153 4.325 4.470 0.013 0.000 0.214 46 S C 1.178 175.780 174.600 0.003 0.000 1.034 46 S CA 1.109 59.309 58.200 -0.000 0.000 1.025 46 S CB -0.307 62.892 63.200 -0.002 0.000 0.996 46 S HN 0.405 nan 8.310 nan 0.000 0.422 47 N N 1.649 120.354 118.700 0.008 0.000 2.609 47 N HA 0.245 4.993 4.740 0.013 0.000 0.234 47 N C -2.556 172.962 175.510 0.014 0.000 1.001 47 N CA -2.004 51.052 53.050 0.009 0.000 0.926 47 N CB 1.414 39.906 38.487 0.009 0.000 1.130 47 N HN -0.070 nan 8.380 nan 0.000 0.510 48 P HA -0.150 nan 4.420 nan 0.000 0.217 48 P C 0.614 177.926 177.300 0.020 0.000 1.151 48 P CA 1.341 64.452 63.100 0.018 0.000 0.849 48 P CB 0.349 32.058 31.700 0.016 0.000 0.787 49 E N -0.892 119.318 120.200 0.016 0.000 2.339 49 E HA -0.178 4.180 4.350 0.013 0.000 0.201 49 E C 1.616 178.227 176.600 0.019 0.000 1.015 49 E CA 0.665 57.075 56.400 0.016 0.000 0.841 49 E CB -0.609 29.098 29.700 0.013 0.000 0.754 49 E HN 0.319 nan 8.360 nan 0.000 0.508 50 L N 0.576 121.811 121.223 0.020 0.000 2.395 50 L HA -0.025 4.323 4.340 0.013 0.000 0.218 50 L C 1.081 177.967 176.870 0.027 0.000 1.130 50 L CA 0.352 55.206 54.840 0.023 0.000 0.826 50 L CB -0.164 41.909 42.059 0.023 0.000 0.941 50 L HN -0.016 nan 8.230 nan 0.000 0.451 51 K N 0.911 121.329 120.400 0.031 0.000 2.285 51 K HA -0.094 4.234 4.320 0.013 0.000 0.255 51 K C 0.798 177.419 176.600 0.035 0.000 1.000 51 K CA 0.651 56.961 56.287 0.037 0.000 0.887 51 K CB 0.122 32.646 32.500 0.040 0.000 0.997 51 K HN 0.259 nan 8.250 nan 0.000 0.510 52 D N -1.226 119.198 120.400 0.040 0.000 2.911 52 D HA -0.274 4.374 4.640 0.013 0.000 0.201 52 D C -0.686 175.634 176.300 0.033 0.000 1.109 52 D CA 1.685 55.707 54.000 0.037 0.000 0.986 52 D CB -0.657 40.162 40.800 0.031 0.000 1.078 52 D HN 0.457 nan 8.370 nan 0.000 0.384 53 K N 1.835 122.253 120.400 0.030 0.000 2.156 53 K HA 0.398 4.726 4.320 0.013 0.000 0.271 53 K C -2.386 174.229 176.600 0.025 0.000 0.995 53 K CA -1.854 54.448 56.287 0.025 0.000 0.890 53 K CB 1.528 34.041 32.500 0.021 0.000 1.073 53 K HN -0.010 nan 8.250 nan 0.000 0.454 54 P HA -0.065 nan 4.420 nan 0.000 0.260 54 P C -1.046 176.262 177.300 0.012 0.000 1.207 54 P CA -0.152 62.958 63.100 0.017 0.000 0.780 54 P CB 0.391 32.099 31.700 0.013 0.000 0.789 55 L N 4.637 125.866 121.223 0.010 0.000 2.333 55 L HA 0.768 5.116 4.340 0.013 0.000 0.280 55 L C -0.221 176.647 176.870 -0.003 0.000 1.004 55 L CA -0.309 54.536 54.840 0.009 0.000 0.820 55 L CB 1.652 43.721 42.059 0.016 0.000 1.247 55 L HN 0.426 nan 8.230 nan 0.000 0.416 56 G N 4.313 113.113 108.800 0.001 0.000 2.495 56 G HA2 0.601 4.569 3.960 0.013 0.000 0.318 56 G HA3 0.601 4.569 3.960 0.013 0.000 0.318 56 G C -1.522 173.385 174.900 0.012 0.000 1.257 56 G CA -0.545 44.552 45.100 -0.006 0.000 0.962 56 G HN 0.487 nan 8.290 nan 0.000 0.483 57 V N 1.778 121.702 119.914 0.016 0.000 2.407 57 V HA 0.425 4.553 4.120 0.013 0.000 0.278 57 V C 0.216 176.336 176.094 0.044 0.000 1.037 57 V CA -0.591 61.740 62.300 0.051 0.000 0.900 57 V CB 1.290 33.167 31.823 0.090 0.000 0.983 57 V HN 0.798 nan 8.190 nan 0.000 0.459 58 Q N 3.618 123.446 119.800 0.047 0.000 2.309 58 Q HA 0.544 4.892 4.340 0.013 0.000 0.264 58 Q C -1.230 174.786 176.000 0.027 0.000 1.008 58 Q CA -0.664 55.155 55.803 0.027 0.000 0.853 58 Q CB 1.896 30.649 28.738 0.026 0.000 1.314 58 Q HN 0.761 nan 8.270 nan 0.000 0.448 59 Q N 3.415 123.209 119.800 -0.010 0.000 2.294 59 Q HA 0.274 4.622 4.340 0.013 0.000 0.264 59 Q C -0.674 175.270 176.000 -0.093 0.000 0.992 59 Q CA -0.763 55.023 55.803 -0.028 0.000 0.747 59 Q CB 1.650 30.371 28.738 -0.027 0.000 1.262 59 Q HN 0.649 nan 8.270 nan 0.000 0.452 60 K N 0.017 120.389 120.400 -0.047 0.000 1.979 60 K HA -0.281 4.047 4.320 0.013 0.000 0.143 60 K C 0.521 177.126 176.600 0.008 0.000 1.185 60 K CA 2.294 58.560 56.287 -0.034 0.000 0.336 60 K CB -1.489 30.924 32.500 -0.146 0.000 0.680 60 K HN 0.910 nan 8.250 nan 0.000 0.783 61 Y N 0.714 121.021 120.300 0.012 0.000 2.683 61 Y HA 0.697 5.255 4.550 0.013 0.000 0.297 61 Y C 0.277 176.178 175.900 0.002 0.000 1.147 61 Y CA -0.705 57.400 58.100 0.007 0.000 1.274 61 Y CB 0.180 38.643 38.460 0.005 0.000 1.143 61 Y HN 0.211 nan 8.280 nan 0.000 0.527 62 L N 0.359 121.479 121.223 -0.172 0.000 2.341 62 L HA 0.628 4.976 4.340 0.013 0.000 0.267 62 L C -0.731 176.107 176.870 -0.054 0.000 1.009 62 L CA -1.255 53.508 54.840 -0.127 0.000 0.819 62 L CB 2.721 44.627 42.059 -0.255 0.000 1.323 62 L HN -0.099 nan 8.230 nan 0.000 0.425 63 V N 3.394 123.289 119.914 -0.032 0.000 2.240 63 V HA 0.057 4.185 4.120 0.013 0.000 0.265 63 V C 1.007 177.074 176.094 -0.045 0.000 1.073 63 V CA -0.243 62.043 62.300 -0.023 0.000 0.857 63 V CB 1.046 32.860 31.823 -0.015 0.000 1.114 63 V HN 0.703 nan 8.190 nan 0.000 0.469 64 V N 1.757 121.645 119.914 -0.043 0.000 2.332 64 V HA -0.035 4.093 4.120 0.013 0.000 0.248 64 V C 0.888 176.920 176.094 -0.104 0.000 1.055 64 V CA 2.182 64.441 62.300 -0.068 0.000 1.038 64 V CB -0.473 31.334 31.823 -0.027 0.000 0.651 64 V HN 0.723 nan 8.190 nan 0.000 0.450 65 T N -0.685 113.817 114.554 -0.087 0.000 2.792 65 T HA 0.652 5.010 4.350 0.013 0.000 0.303 65 T C -1.292 173.353 174.700 -0.091 0.000 1.310 65 T CA 0.013 62.038 62.100 -0.125 0.000 1.007 65 T CB 1.487 70.240 68.868 -0.192 0.000 1.335 65 T HN 1.189 nan 8.240 nan 0.000 0.504 66 C N 2.416 121.643 119.300 -0.122 0.000 3.285 66 C HA 0.838 5.306 4.460 0.013 0.000 0.325 66 C C -0.260 174.646 174.990 -0.140 0.000 1.304 66 C CA -1.374 57.585 59.018 -0.099 0.000 1.319 66 C CB 0.297 27.985 27.740 -0.086 0.000 1.640 66 C HN 1.067 nan 8.230 nan 0.000 0.477 67 N N 0.183 118.837 118.700 -0.077 0.000 2.399 67 N HA 0.157 4.905 4.740 0.013 0.000 0.250 67 N C 0.208 175.667 175.510 -0.085 0.000 1.272 67 N CA -0.232 52.790 53.050 -0.047 0.000 0.928 67 N CB 0.191 38.697 38.487 0.032 0.000 1.158 67 N HN 0.756 nan 8.380 nan 0.000 0.463 68 Y N -1.121 119.182 120.300 0.006 0.000 2.274 68 Y HA -0.168 4.395 4.550 0.021 0.000 0.290 68 Y C 2.294 178.197 175.900 0.005 0.000 1.145 68 Y CA 1.741 59.844 58.100 0.004 0.000 1.203 68 Y CB -0.273 38.191 38.460 0.007 0.000 0.984 68 Y HN 0.726 nan 8.280 nan 0.000 0.533 69 E N 0.380 120.665 120.200 0.142 0.000 2.070 69 E HA -0.268 4.090 4.350 0.013 0.000 0.197 69 E C 2.259 178.888 176.600 0.049 0.000 1.004 69 E CA 1.713 58.163 56.400 0.084 0.000 0.805 69 E CB -0.427 29.310 29.700 0.062 0.000 0.744 69 E HN 0.360 nan 8.360 nan 0.000 0.451 70 A N 0.353 123.185 122.820 0.020 0.000 1.929 70 A HA -0.110 4.218 4.320 0.013 0.000 0.216 70 A C 2.175 179.749 177.584 -0.016 0.000 1.176 70 A CA 1.419 53.454 52.037 -0.003 0.000 0.628 70 A CB -0.402 18.586 19.000 -0.020 0.000 0.816 70 A HN 0.203 nan 8.150 nan 0.000 0.444 71 R N -0.025 120.452 120.500 -0.039 0.000 2.120 71 R HA -0.117 4.231 4.340 0.013 0.000 0.234 71 R C 2.028 178.334 176.300 0.010 0.000 1.123 71 R CA 1.548 57.619 56.100 -0.048 0.000 0.975 71 R CB -0.264 29.963 30.300 -0.122 0.000 0.866 71 R HN 0.513 nan 8.270 nan 0.000 0.446 72 K N 0.278 120.705 120.400 0.045 0.000 2.097 72 K HA -0.116 4.212 4.320 0.013 0.000 0.206 72 K C 1.296 177.911 176.600 0.026 0.000 1.049 72 K CA 1.017 57.334 56.287 0.049 0.000 0.933 72 K CB -0.023 32.513 32.500 0.060 0.000 0.717 72 K HN 0.030 nan 8.250 nan 0.000 0.442 73 L N -0.257 120.977 121.223 0.018 0.000 2.645 73 L HA 0.127 4.475 4.340 0.013 0.000 0.235 73 L C 1.205 178.078 176.870 0.003 0.000 1.150 73 L CA 0.926 55.772 54.840 0.011 0.000 0.911 73 L CB -0.077 41.988 42.059 0.010 0.000 1.077 73 L HN 0.447 nan 8.230 nan 0.000 0.438 74 G N -1.703 107.097 108.800 0.000 0.000 2.195 74 G HA2 -0.237 3.731 3.960 0.013 0.000 0.224 74 G HA3 -0.237 3.731 3.960 0.013 0.000 0.224 74 G C 0.296 175.187 174.900 -0.015 0.000 0.990 74 G CA -0.051 45.045 45.100 -0.006 0.000 0.639 74 G HN 0.080 nan 8.290 nan 0.000 0.514 75 V N 2.843 122.744 119.914 -0.021 0.000 2.421 75 V HA 0.376 4.504 4.120 0.013 0.000 0.271 75 V C 0.391 176.454 176.094 -0.050 0.000 1.031 75 V CA -0.003 62.278 62.300 -0.032 0.000 1.032 75 V CB 1.117 32.919 31.823 -0.034 0.000 1.009 75 V HN 0.215 nan 8.190 nan 0.000 0.477 76 K N 4.359 124.731 120.400 -0.046 0.000 2.164 76 K HA 0.475 4.803 4.320 0.013 0.000 0.258 76 K C -0.045 176.515 176.600 -0.065 0.000 0.951 76 K CA -0.904 55.348 56.287 -0.058 0.000 0.844 76 K CB 1.877 34.351 32.500 -0.044 0.000 1.099 76 K HN 0.529 nan 8.250 nan 0.000 0.435 77 K N 1.262 121.611 120.400 -0.085 0.000 2.440 77 K HA 0.032 4.360 4.320 0.013 0.000 0.270 77 K C 0.190 176.745 176.600 -0.074 0.000 0.980 77 K CA 0.063 56.296 56.287 -0.091 0.000 0.953 77 K CB 0.054 32.486 32.500 -0.113 0.000 0.925 77 K HN 0.476 nan 8.250 nan 0.000 0.497 78 L N 0.755 121.933 121.223 -0.074 0.000 3.713 78 L HA -0.248 4.100 4.340 0.013 0.000 0.499 78 L C -0.497 176.349 176.870 -0.039 0.000 1.281 78 L CA 0.244 55.044 54.840 -0.065 0.000 0.796 78 L CB -1.493 40.521 42.059 -0.074 0.000 1.535 78 L HN 0.716 nan 8.230 nan 0.000 0.851 79 M N 0.811 120.395 119.600 -0.026 0.000 2.393 79 M HA 0.452 4.940 4.480 0.013 0.000 0.316 79 M C 0.233 176.551 176.300 0.029 0.000 1.087 79 M CA -0.505 54.794 55.300 -0.002 0.000 0.937 79 M CB 1.488 34.081 32.600 -0.012 0.000 1.668 79 M HN 0.162 nan 8.290 nan 0.000 0.438 80 N N 2.378 121.115 118.700 0.062 0.000 2.353 80 N HA -0.030 4.718 4.740 0.013 0.000 0.248 80 N C 0.940 176.496 175.510 0.077 0.000 1.240 80 N CA 0.095 53.213 53.050 0.113 0.000 0.862 80 N CB 1.235 39.776 38.487 0.089 0.000 1.086 80 N HN 0.582 nan 8.380 nan 0.000 0.453 81 V N 3.935 123.910 119.914 0.101 0.000 2.380 81 V HA -0.306 3.822 4.120 0.013 0.000 0.251 81 V C 2.429 178.549 176.094 0.043 0.000 1.063 81 V CA 1.942 64.281 62.300 0.065 0.000 1.055 81 V CB -0.531 31.340 31.823 0.079 0.000 0.657 81 V HN 0.746 nan 8.190 nan 0.000 0.455 82 R N 0.808 121.333 120.500 0.042 0.000 2.064 82 R HA -0.174 4.174 4.340 0.013 0.000 0.228 82 R C 1.842 178.151 176.300 0.016 0.000 1.144 82 R CA 2.107 58.220 56.100 0.022 0.000 0.932 82 R CB -1.210 29.096 30.300 0.010 0.000 0.833 82 R HN 0.357 nan 8.270 nan 0.000 0.429 83 D N 1.313 121.722 120.400 0.016 0.000 2.280 83 D HA -0.150 4.498 4.640 0.013 0.000 0.206 83 D C 1.781 178.085 176.300 0.008 0.000 0.988 83 D CA 1.743 55.748 54.000 0.009 0.000 0.886 83 D CB -0.083 40.722 40.800 0.009 0.000 0.914 83 D HN 0.527 nan 8.370 nan 0.000 0.473 84 A N 0.127 122.954 122.820 0.012 0.000 1.935 84 A HA -0.064 4.264 4.320 0.013 0.000 0.214 84 A C 1.964 179.552 177.584 0.007 0.000 1.178 84 A CA 0.867 52.909 52.037 0.008 0.000 0.640 84 A CB -0.004 19.002 19.000 0.010 0.000 0.825 84 A HN 0.076 nan 8.150 nan 0.000 0.447 85 K N -0.123 120.284 120.400 0.010 0.000 2.262 85 K HA -0.041 4.287 4.320 0.013 0.000 0.200 85 K C 1.327 177.931 176.600 0.007 0.000 1.049 85 K CA 1.056 57.348 56.287 0.009 0.000 0.979 85 K CB 0.089 32.596 32.500 0.012 0.000 0.773 85 K HN 0.776 nan 8.250 nan 0.000 0.474 86 E N 0.574 120.778 120.200 0.006 0.000 2.359 86 E HA -0.041 4.317 4.350 0.013 0.000 0.187 86 E C 1.229 177.831 176.600 0.002 0.000 1.081 86 E CA 0.471 56.874 56.400 0.004 0.000 0.929 86 E CB 0.414 30.116 29.700 0.002 0.000 1.086 86 E HN -0.070 nan 8.360 nan 0.000 0.462 87 K N -0.378 120.024 120.400 0.003 0.000 2.544 87 K HA 0.212 4.540 4.320 0.013 0.000 0.213 87 K C -0.798 175.804 176.600 0.002 0.000 1.392 87 K CA 0.306 56.594 56.287 0.001 0.000 0.980 87 K CB 1.373 33.873 32.500 -0.001 0.000 1.177 87 K HN 0.196 nan 8.250 nan 0.000 0.570 88 C N 2.035 121.338 119.300 0.003 0.000 3.319 88 C HA 0.498 4.966 4.460 0.013 0.000 0.258 88 C C -2.685 172.308 174.990 0.006 0.000 1.068 88 C CA -1.582 57.439 59.018 0.005 0.000 1.193 88 C CB 0.250 27.992 27.740 0.004 0.000 1.770 88 C HN 0.146 nan 8.230 nan 0.000 0.604 89 P HA 0.041 nan 4.420 nan 0.000 0.290 89 P C 0.497 177.802 177.300 0.008 0.000 1.584 89 P CA 0.966 64.070 63.100 0.007 0.000 0.813 89 P CB -0.458 31.245 31.700 0.006 0.000 1.775 90 Q N -2.882 116.923 119.800 0.008 0.000 1.892 90 Q HA 0.123 4.471 4.340 0.013 0.000 0.200 90 Q C 0.342 176.348 176.000 0.010 0.000 0.726 90 Q CA -0.500 55.309 55.803 0.009 0.000 0.853 90 Q CB -0.539 28.204 28.738 0.009 0.000 1.211 90 Q HN 0.018 nan 8.270 nan 0.000 0.420 91 L N 2.976 124.205 121.223 0.009 0.000 2.615 91 L HA 0.053 4.401 4.340 0.013 0.000 0.284 91 L C -0.518 176.358 176.870 0.011 0.000 1.237 91 L CA 0.492 55.337 54.840 0.009 0.000 0.905 91 L CB 0.837 42.900 42.059 0.006 0.000 1.149 91 L HN 0.060 nan 8.230 nan 0.000 0.499 92 V N 7.086 127.008 119.914 0.012 0.000 2.465 92 V HA 0.353 4.481 4.120 0.013 0.000 0.279 92 V C 0.310 176.413 176.094 0.016 0.000 1.045 92 V CA -0.503 61.806 62.300 0.014 0.000 0.938 92 V CB 1.275 33.107 31.823 0.015 0.000 0.986 92 V HN 0.607 nan 8.190 nan 0.000 0.467 93 L N 5.879 127.113 121.223 0.018 0.000 2.346 93 L HA 0.796 5.144 4.340 0.013 0.000 0.276 93 L C -0.430 176.455 176.870 0.025 0.000 1.006 93 L CA -0.844 54.009 54.840 0.021 0.000 0.817 93 L CB 2.026 44.099 42.059 0.022 0.000 1.272 93 L HN 0.578 nan 8.230 nan 0.000 0.421 94 V N -0.859 119.074 119.914 0.032 0.000 2.914 94 V HA 0.533 4.661 4.120 0.013 0.000 0.314 94 V C -0.563 175.558 176.094 0.045 0.000 1.084 94 V CA -0.804 61.518 62.300 0.036 0.000 0.963 94 V CB 1.937 33.786 31.823 0.042 0.000 1.025 94 V HN 0.829 nan 8.190 nan 0.000 0.432 95 N N 1.935 120.657 118.700 0.037 0.000 2.472 95 N HA 0.393 5.141 4.740 0.013 0.000 0.277 95 N C 0.409 175.953 175.510 0.056 0.000 1.081 95 N CA 0.476 53.549 53.050 0.038 0.000 0.973 95 N CB 1.831 40.330 38.487 0.021 0.000 1.105 95 N HN 1.187 nan 8.380 nan 0.000 0.470 96 G N 2.727 111.579 108.800 0.086 0.000 4.331 96 G HA2 0.097 4.065 3.960 0.013 0.000 0.299 96 G HA3 0.097 4.065 3.960 0.013 0.000 0.299 96 G C 0.650 175.609 174.900 0.098 0.000 1.158 96 G CA -0.256 44.937 45.100 0.153 0.000 0.916 96 G HN 0.676 nan 8.290 nan 0.000 0.553 97 E N 0.082 120.302 120.200 0.033 0.000 2.358 97 E HA -0.041 4.317 4.350 0.013 0.000 0.195 97 E C 0.058 176.654 176.600 -0.006 0.000 1.010 97 E CA 0.211 56.622 56.400 0.018 0.000 0.856 97 E CB 0.361 30.068 29.700 0.011 0.000 0.795 97 E HN 0.296 nan 8.360 nan 0.000 0.504 98 D N 0.371 120.736 120.400 -0.059 0.000 2.412 98 D HA 0.073 4.721 4.640 0.013 0.000 0.224 98 D C 0.210 176.378 176.300 -0.221 0.000 1.093 98 D CA -0.231 53.707 54.000 -0.104 0.000 0.850 98 D CB 0.762 41.489 40.800 -0.122 0.000 1.046 98 D HN 0.006 nan 8.370 nan 0.000 0.507 99 L N 3.107 124.279 121.223 -0.084 0.000 2.682 99 L HA 0.068 4.416 4.340 0.013 0.000 0.240 99 L C 1.764 178.617 176.870 -0.028 0.000 1.178 99 L CA -0.057 54.775 54.840 -0.013 0.000 0.970 99 L CB -0.442 41.791 42.059 0.289 0.000 1.179 99 L HN 0.316 nan 8.230 nan 0.000 0.435 100 T N -0.245 114.219 114.554 -0.150 0.000 2.674 100 T HA -0.139 4.219 4.350 0.013 0.000 0.265 100 T C 2.125 176.751 174.700 -0.123 0.000 1.039 100 T CA 1.401 63.445 62.100 -0.093 0.000 1.150 100 T CB -0.032 68.779 68.868 -0.095 0.000 0.864 100 T HN 0.369 nan 8.240 nan 0.000 0.427 101 R N -0.301 120.031 120.500 -0.281 0.000 2.092 101 R HA 0.003 4.351 4.340 0.013 0.000 0.231 101 R C 2.395 178.650 176.300 -0.074 0.000 1.119 101 R CA 1.206 57.181 56.100 -0.208 0.000 0.970 101 R CB -0.391 29.741 30.300 -0.279 0.000 0.864 101 R HN 0.567 nan 8.270 nan 0.000 0.440 102 Y N 0.166 120.437 120.300 -0.047 0.000 2.145 102 Y HA -0.234 4.325 4.550 0.014 0.000 0.286 102 Y C 2.760 178.796 175.900 0.226 0.000 1.145 102 Y CA 0.748 58.882 58.100 0.058 0.000 1.148 102 Y CB -0.227 38.248 38.460 0.026 0.000 0.981 102 Y HN 0.037 nan 8.280 nan 0.000 0.507 103 R N 1.023 121.650 120.500 0.213 0.000 2.083 103 R HA -0.205 4.143 4.340 0.013 0.000 0.237 103 R C 1.938 178.242 176.300 0.007 0.000 1.137 103 R CA 2.032 58.012 56.100 -0.200 0.000 0.951 103 R CB -0.247 30.006 30.300 -0.078 0.000 0.851 103 R HN 0.441 nan 8.270 nan 0.000 0.434 104 E N -0.112 120.135 120.200 0.077 0.000 2.118 104 E HA -0.250 4.108 4.350 0.013 0.000 0.195 104 E C 1.884 178.566 176.600 0.137 0.000 0.992 104 E CA 1.586 58.049 56.400 0.104 0.000 0.804 104 E CB -0.122 29.606 29.700 0.047 0.000 0.741 104 E HN 0.230 nan 8.360 nan 0.000 0.458 105 M N 0.284 119.987 119.600 0.173 0.000 2.254 105 M HA -0.066 4.422 4.480 0.013 0.000 0.265 105 M C 2.217 178.683 176.300 0.276 0.000 1.066 105 M CA 1.173 56.616 55.300 0.239 0.000 1.123 105 M CB -0.125 32.633 32.600 0.263 0.000 1.388 105 M HN -0.096 nan 8.290 nan 0.000 0.425 106 S N -0.936 114.901 115.700 0.228 0.000 2.383 106 S HA -0.170 4.308 4.470 0.013 0.000 0.229 106 S C 1.833 176.259 174.600 -0.291 0.000 1.030 106 S CA 1.403 59.513 58.200 -0.151 0.000 1.002 106 S CB -0.396 62.523 63.200 -0.468 0.000 0.829 106 S HN 0.652 nan 8.310 nan 0.000 0.467 107 Y N 1.225 121.480 120.300 -0.074 0.000 2.395 107 Y HA 0.153 4.712 4.550 0.014 0.000 0.293 107 Y C 2.417 178.309 175.900 -0.014 0.000 1.123 107 Y CA 0.852 58.916 58.100 -0.061 0.000 1.227 107 Y CB 0.019 38.437 38.460 -0.070 0.000 1.012 107 Y HN 0.183 nan 8.280 nan 0.000 0.552 108 K N -0.441 120.041 120.400 0.136 0.000 2.097 108 K HA -0.133 4.195 4.320 0.013 0.000 0.206 108 K C 1.939 178.585 176.600 0.077 0.000 1.049 108 K CA 1.424 57.773 56.287 0.103 0.000 0.933 108 K CB -0.333 32.225 32.500 0.097 0.000 0.717 108 K HN 0.132 nan 8.250 nan 0.000 0.442 109 V N 1.188 121.132 119.914 0.049 0.000 2.307 109 V HA -0.225 3.903 4.120 0.013 0.000 0.245 109 V C 2.153 178.248 176.094 0.002 0.000 1.045 109 V CA 2.069 64.381 62.300 0.020 0.000 1.024 109 V CB -0.633 31.171 31.823 -0.031 0.000 0.651 109 V HN 0.382 nan 8.190 nan 0.000 0.449 110 T N -0.277 114.254 114.554 -0.038 0.000 2.684 110 T HA -0.243 4.115 4.350 0.013 0.000 0.267 110 T C 1.783 176.516 174.700 0.055 0.000 1.036 110 T CA 1.870 63.959 62.100 -0.018 0.000 1.148 110 T CB -0.299 68.536 68.868 -0.056 0.000 0.863 110 T HN 0.582 nan 8.240 nan 0.000 0.436 111 E N 0.760 121.011 120.200 0.084 0.000 2.038 111 E HA -0.122 4.236 4.350 0.013 0.000 0.195 111 E C 2.258 178.911 176.600 0.089 0.000 1.000 111 E CA 1.032 57.485 56.400 0.088 0.000 0.803 111 E CB -0.387 29.364 29.700 0.085 0.000 0.750 111 E HN 0.375 nan 8.360 nan 0.000 0.448 112 L N 1.040 122.321 121.223 0.097 0.000 2.043 112 L HA -0.229 4.119 4.340 0.013 0.000 0.212 112 L C 2.228 179.243 176.870 0.241 0.000 1.075 112 L CA 1.266 56.187 54.840 0.134 0.000 0.752 112 L CB -0.106 42.037 42.059 0.140 0.000 0.891 112 L HN 0.168 nan 8.230 nan 0.000 0.432 113 L N -0.583 120.759 121.223 0.198 0.000 2.217 113 L HA -0.165 4.183 4.340 0.013 0.000 0.211 113 L C 2.381 179.389 176.870 0.230 0.000 1.107 113 L CA 0.992 55.969 54.840 0.230 0.000 0.783 113 L CB -0.505 41.588 42.059 0.057 0.000 0.919 113 L HN 0.326 nan 8.230 nan 0.000 0.442 114 E N -0.039 120.249 120.200 0.147 0.000 2.268 114 E HA -0.234 4.124 4.350 0.013 0.000 0.195 114 E C 1.938 178.600 176.600 0.104 0.000 0.995 114 E CA 0.664 57.130 56.400 0.111 0.000 0.836 114 E CB 0.093 29.841 29.700 0.081 0.000 0.763 114 E HN 0.457 nan 8.360 nan 0.000 0.491 115 E N 0.109 120.368 120.200 0.098 0.000 2.047 115 E HA -0.172 4.186 4.350 0.013 0.000 0.191 115 E C 1.602 178.187 176.600 -0.024 0.000 0.987 115 E CA 0.853 57.248 56.400 -0.007 0.000 0.799 115 E CB -0.007 29.632 29.700 -0.102 0.000 0.752 115 E HN 0.168 nan 8.360 nan 0.000 0.449 116 F N 0.463 120.422 119.950 0.015 0.000 2.069 116 F HA -0.082 4.453 4.527 0.015 0.000 0.298 116 F C 1.400 177.211 175.800 0.017 0.000 1.113 116 F CA 0.858 58.867 58.000 0.015 0.000 1.214 116 F CB 0.027 39.035 39.000 0.014 0.000 0.978 116 F HN -0.152 nan 8.300 nan 0.000 0.474 117 S N -0.662 115.176 115.700 0.229 0.000 2.603 117 S HA 0.256 4.734 4.470 0.013 0.000 0.274 117 S C -1.851 172.812 174.600 0.103 0.000 1.168 117 S CA -1.334 56.945 58.200 0.132 0.000 0.963 117 S CB 1.513 64.785 63.200 0.120 0.000 1.078 117 S HN -0.214 nan 8.310 nan 0.000 0.477 118 P HA -0.094 nan 4.420 nan 0.000 0.216 118 P C 0.420 177.757 177.300 0.062 0.000 1.150 118 P CA 1.062 64.199 63.100 0.062 0.000 0.843 118 P CB -0.107 31.620 31.700 0.046 0.000 0.787 119 V N 2.117 122.067 119.914 0.060 0.000 2.341 119 V HA 0.060 4.188 4.120 0.013 0.000 0.248 119 V C 0.448 176.584 176.094 0.070 0.000 1.107 119 V CA 0.158 62.492 62.300 0.057 0.000 1.069 119 V CB 0.099 31.950 31.823 0.047 0.000 1.177 119 V HN -0.157 nan 8.190 nan 0.000 0.492 120 V N 4.309 124.267 119.914 0.072 0.000 2.487 120 V HA 0.428 4.556 4.120 0.013 0.000 0.298 120 V C -0.079 176.067 176.094 0.087 0.000 1.028 120 V CA -0.725 61.624 62.300 0.081 0.000 0.860 120 V CB 2.088 33.951 31.823 0.066 0.000 0.991 120 V HN 0.841 nan 8.190 nan 0.000 0.427 121 E N 4.463 124.742 120.200 0.132 0.000 2.151 121 E HA 0.509 4.867 4.350 0.013 0.000 0.275 121 E C -0.495 176.200 176.600 0.157 0.000 0.936 121 E CA -0.760 55.727 56.400 0.146 0.000 0.777 121 E CB 1.104 30.905 29.700 0.168 0.000 1.108 121 E HN 0.587 nan 8.360 nan 0.000 0.401 122 R N 3.603 124.154 120.500 0.086 0.000 2.404 122 R HA 0.418 4.766 4.340 0.013 0.000 0.291 122 R C -0.404 175.946 176.300 0.084 0.000 1.025 122 R CA -0.585 55.533 56.100 0.029 0.000 0.991 122 R CB 1.001 31.273 30.300 -0.047 0.000 1.053 122 R HN 0.454 nan 8.270 nan 0.000 0.479 123 L N 3.112 124.373 121.223 0.064 0.000 2.454 123 L HA 0.352 4.700 4.340 0.013 0.000 0.258 123 L C -0.097 176.796 176.870 0.038 0.000 1.025 123 L CA 0.162 55.062 54.840 0.099 0.000 0.901 123 L CB 0.922 43.098 42.059 0.194 0.000 1.210 123 L HN 1.016 nan 8.230 nan 0.000 0.457 124 G N 1.902 110.737 108.800 0.058 0.000 2.725 124 G HA2 -0.305 3.663 3.960 0.013 0.000 0.220 124 G HA3 -0.305 3.663 3.960 0.013 0.000 0.220 124 G C 0.152 175.161 174.900 0.181 0.000 1.357 124 G CA 0.156 45.302 45.100 0.076 0.000 0.866 124 G HN 0.493 nan 8.290 nan 0.000 0.548 125 F N 0.468 120.336 119.950 -0.137 0.000 2.456 125 F HA 0.097 4.631 4.527 0.012 0.000 0.298 125 F C 2.270 177.753 175.800 -0.528 0.000 1.104 125 F CA 0.871 58.743 58.000 -0.212 0.000 1.435 125 F CB 0.241 39.277 39.000 0.060 0.000 1.078 125 F HN 0.509 nan 8.300 nan 0.000 0.546 126 D N -1.104 119.120 120.400 -0.294 0.000 2.440 126 D HA 0.087 4.735 4.640 0.013 0.000 0.216 126 D C -0.222 175.869 176.300 -0.348 0.000 1.150 126 D CA 0.084 53.772 54.000 -0.520 0.000 0.832 126 D CB -0.267 40.287 40.800 -0.410 0.000 0.992 126 D HN 0.171 nan 8.370 nan 0.000 0.502 127 E N -0.146 119.896 120.200 -0.263 0.000 2.293 127 E HA 0.484 4.842 4.350 0.013 0.000 0.270 127 E C -0.924 175.524 176.600 -0.253 0.000 0.879 127 E CA -0.918 55.314 56.400 -0.280 0.000 0.756 127 E CB 1.672 31.275 29.700 -0.162 0.000 1.208 127 E HN -0.017 nan 8.360 nan 0.000 0.428 128 N N 1.905 120.386 118.700 -0.364 0.000 2.264 128 N HA 0.392 5.140 4.740 0.013 0.000 0.288 128 N C -1.540 173.788 175.510 -0.305 0.000 1.094 128 N CA -0.464 52.451 53.050 -0.225 0.000 0.817 128 N CB 1.633 40.017 38.487 -0.172 0.000 1.604 128 N HN 0.237 nan 8.380 nan 0.000 0.473 129 F N 0.680 120.628 119.950 -0.003 0.000 2.480 129 F HA 0.571 5.106 4.527 0.014 0.000 0.329 129 F C 0.159 175.962 175.800 0.005 0.000 1.091 129 F CA -0.703 57.315 58.000 0.030 0.000 0.972 129 F CB 1.797 40.830 39.000 0.054 0.000 1.150 129 F HN -0.022 nan 8.300 nan 0.000 0.467 130 V N 2.010 122.037 119.914 0.188 0.000 2.623 130 V HA 0.216 4.344 4.120 0.013 0.000 0.304 130 V C -1.026 175.129 176.094 0.101 0.000 1.054 130 V CA -0.952 61.411 62.300 0.106 0.000 0.882 130 V CB 1.937 33.782 31.823 0.037 0.000 1.002 130 V HN 0.637 nan 8.190 nan 0.000 0.424 131 D N 4.363 124.813 120.400 0.083 0.000 2.393 131 D HA 0.270 4.918 4.640 0.013 0.000 0.232 131 D C 0.604 176.938 176.300 0.056 0.000 1.192 131 D CA -0.090 53.949 54.000 0.064 0.000 0.882 131 D CB 1.347 42.176 40.800 0.048 0.000 1.038 131 D HN 0.518 nan 8.370 nan 0.000 0.499 132 L N 2.982 124.236 121.223 0.050 0.000 2.591 132 L HA -0.000 4.348 4.340 0.013 0.000 0.228 132 L C 2.172 179.067 176.870 0.043 0.000 1.133 132 L CA 0.031 54.898 54.840 0.046 0.000 0.880 132 L CB -0.078 42.000 42.059 0.032 0.000 1.033 132 L HN 0.306 nan 8.230 nan 0.000 0.450 133 T N -0.356 114.221 114.554 0.039 0.000 2.635 133 T HA -0.302 4.056 4.350 0.013 0.000 0.267 133 T C 1.736 176.456 174.700 0.033 0.000 1.040 133 T CA 1.897 64.017 62.100 0.033 0.000 1.156 133 T CB -0.077 68.808 68.868 0.028 0.000 0.863 133 T HN 0.425 nan 8.240 nan 0.000 0.430 134 E N 0.154 120.375 120.200 0.035 0.000 2.150 134 E HA -0.048 4.310 4.350 0.013 0.000 0.193 134 E C 2.184 178.807 176.600 0.038 0.000 0.985 134 E CA 0.627 57.046 56.400 0.033 0.000 0.814 134 E CB -0.146 29.574 29.700 0.033 0.000 0.752 134 E HN 0.465 nan 8.360 nan 0.000 0.466 135 M N -0.090 119.538 119.600 0.047 0.000 2.200 135 M HA -0.111 4.377 4.480 0.013 0.000 0.265 135 M C 1.978 178.307 176.300 0.048 0.000 1.066 135 M CA 0.851 56.184 55.300 0.054 0.000 1.127 135 M CB 0.278 32.924 32.600 0.076 0.000 1.379 135 M HN 0.051 nan 8.290 nan 0.000 0.420 136 V N 0.569 120.508 119.914 0.042 0.000 2.427 136 V HA -0.219 3.909 4.120 0.013 0.000 0.248 136 V C 2.296 178.409 176.094 0.032 0.000 1.051 136 V CA 1.543 63.866 62.300 0.037 0.000 1.048 136 V CB -0.760 31.083 31.823 0.034 0.000 0.666 136 V HN 0.439 nan 8.190 nan 0.000 0.456 137 E N 0.375 120.593 120.200 0.030 0.000 2.031 137 E HA -0.243 4.115 4.350 0.013 0.000 0.193 137 E C 2.215 178.830 176.600 0.024 0.000 0.994 137 E CA 1.493 57.908 56.400 0.026 0.000 0.800 137 E CB -0.331 29.383 29.700 0.024 0.000 0.752 137 E HN 0.591 nan 8.360 nan 0.000 0.447 138 K N 0.893 121.309 120.400 0.026 0.000 2.032 138 K HA -0.160 4.168 4.320 0.013 0.000 0.209 138 K C 2.195 178.810 176.600 0.025 0.000 1.048 138 K CA 1.267 57.569 56.287 0.024 0.000 0.927 138 K CB 0.025 32.541 32.500 0.026 0.000 0.712 138 K HN -0.036 nan 8.250 nan 0.000 0.441 139 R N 0.474 120.991 120.500 0.029 0.000 2.073 139 R HA -0.100 4.248 4.340 0.013 0.000 0.234 139 R C 2.522 178.837 176.300 0.024 0.000 1.134 139 R CA 1.510 57.627 56.100 0.029 0.000 0.952 139 R CB -0.517 29.804 30.300 0.035 0.000 0.850 139 R HN 0.258 nan 8.270 nan 0.000 0.433 140 L N 0.891 122.129 121.223 0.024 0.000 2.042 140 L HA -0.239 4.109 4.340 0.013 0.000 0.210 140 L C 2.434 179.315 176.870 0.018 0.000 1.076 140 L CA 1.495 56.348 54.840 0.021 0.000 0.749 140 L CB -0.432 41.640 42.059 0.022 0.000 0.893 140 L HN 0.287 nan 8.230 nan 0.000 0.432 141 Q N -0.676 119.134 119.800 0.017 0.000 2.439 141 Q HA -0.192 4.156 4.340 0.013 0.000 0.211 141 Q C 1.835 177.843 176.000 0.013 0.000 0.978 141 Q CA 0.827 56.638 55.803 0.014 0.000 0.897 141 Q CB 0.161 28.907 28.738 0.014 0.000 0.956 141 Q HN 0.481 nan 8.270 nan 0.000 0.483 142 Q N -0.557 119.251 119.800 0.014 0.000 2.408 142 Q HA 0.138 4.486 4.340 0.013 0.000 0.205 142 Q C 0.308 176.316 176.000 0.012 0.000 0.919 142 Q CA 0.297 56.108 55.803 0.013 0.000 0.932 142 Q CB 0.445 29.191 28.738 0.014 0.000 1.058 142 Q HN 0.355 nan 8.270 nan 0.000 0.517 143 L N 2.111 123.342 121.223 0.013 0.000 2.395 143 L HA 0.117 4.465 4.340 0.013 0.000 0.269 143 L C 0.477 177.352 176.870 0.010 0.000 1.133 143 L CA -0.348 54.499 54.840 0.012 0.000 0.812 143 L CB 0.550 42.617 42.059 0.013 0.000 1.125 143 L HN -0.055 nan 8.230 nan 0.000 0.452 144 Q N 0.941 120.746 119.800 0.008 0.000 2.214 144 Q HA 0.218 4.566 4.340 0.013 0.000 0.251 144 Q C 0.042 176.046 176.000 0.006 0.000 0.936 144 Q CA -0.465 55.342 55.803 0.007 0.000 0.894 144 Q CB 1.304 30.045 28.738 0.006 0.000 1.252 144 Q HN 0.480 nan 8.270 nan 0.000 0.448 145 S N 1.567 117.270 115.700 0.005 0.000 3.797 145 S HA 0.151 4.629 4.470 0.013 0.000 0.187 145 S C 0.530 175.133 174.600 0.004 0.000 1.165 145 S CA 0.804 59.007 58.200 0.005 0.000 1.013 145 S CB -1.167 62.035 63.200 0.004 0.000 1.456 145 S HN 0.729 nan 8.310 nan 0.000 0.442 146 D N 1.108 121.511 120.400 0.005 0.000 2.214 146 D HA -0.021 4.627 4.640 0.013 0.000 0.117 146 D C 1.195 177.498 176.300 0.005 0.000 1.492 146 D CA 0.138 54.141 54.000 0.004 0.000 1.198 146 D CB -0.567 40.235 40.800 0.004 0.000 2.659 146 D HN 0.491 nan 8.370 nan 0.000 0.232 147 E N 0.792 120.996 120.200 0.006 0.000 2.273 147 E HA -0.083 4.275 4.350 0.013 0.000 0.198 147 E C 2.060 178.665 176.600 0.008 0.000 1.002 147 E CA 1.337 57.740 56.400 0.007 0.000 0.828 147 E CB -0.202 29.502 29.700 0.007 0.000 0.747 147 E HN 0.587 nan 8.360 nan 0.000 0.491 148 L N 1.038 122.266 121.223 0.009 0.000 2.549 148 L HA -0.058 4.290 4.340 0.013 0.000 0.229 148 L C 1.458 178.336 176.870 0.012 0.000 1.158 148 L CA 0.832 55.678 54.840 0.012 0.000 0.842 148 L CB 0.077 42.143 42.059 0.011 0.000 0.952 148 L HN 0.001 nan 8.230 nan 0.000 0.452 149 S N -0.794 114.912 115.700 0.009 0.000 2.517 149 S HA 0.250 4.728 4.470 0.013 0.000 0.214 149 S C 1.583 176.188 174.600 0.009 0.000 0.991 149 S CA 0.432 58.637 58.200 0.009 0.000 0.906 149 S CB 0.505 63.709 63.200 0.006 0.000 0.789 149 S HN 0.539 nan 8.310 nan 0.000 0.513 150 A N 1.136 123.961 122.820 0.007 0.000 2.308 150 A HA 0.416 4.744 4.320 0.013 0.000 0.217 150 A C 0.666 178.254 177.584 0.006 0.000 1.216 150 A CA -0.173 51.867 52.037 0.005 0.000 0.864 150 A CB -0.079 18.923 19.000 0.004 0.000 0.902 150 A HN 0.227 nan 8.150 nan 0.000 0.499 151 V N 2.224 122.144 119.914 0.010 0.000 2.599 151 V HA 0.289 4.417 4.120 0.013 0.000 0.300 151 V C 0.811 176.910 176.094 0.009 0.000 1.034 151 V CA 1.010 63.317 62.300 0.012 0.000 1.115 151 V CB 0.502 32.336 31.823 0.019 0.000 0.934 151 V HN 0.633 nan 8.190 nan 0.000 0.485 152 T N 1.982 116.538 114.554 0.003 0.000 2.906 152 T HA 0.619 4.977 4.350 0.013 0.000 0.295 152 T C -0.506 174.186 174.700 -0.012 0.000 1.061 152 T CA -0.713 61.383 62.100 -0.006 0.000 1.000 152 T CB 1.694 70.554 68.868 -0.014 0.000 1.103 152 T HN 0.468 nan 8.240 nan 0.000 0.486 153 V N 1.383 121.284 119.914 -0.022 0.000 3.185 153 V HA 0.615 4.743 4.120 0.013 0.000 0.305 153 V C 0.186 176.251 176.094 -0.048 0.000 1.090 153 V CA -0.009 62.272 62.300 -0.032 0.000 1.107 153 V CB 1.616 33.414 31.823 -0.041 0.000 1.061 153 V HN 1.151 nan 8.190 nan 0.000 0.480 154 S N 3.339 119.008 115.700 -0.052 0.000 2.718 154 S HA 0.728 5.206 4.470 0.013 0.000 0.294 154 S C -0.177 174.369 174.600 -0.091 0.000 1.157 154 S CA 0.501 58.661 58.200 -0.067 0.000 1.121 154 S CB -0.091 63.081 63.200 -0.046 0.000 1.015 154 S HN 2.178 nan 8.310 nan 0.000 0.479 155 G N 3.924 112.632 108.800 -0.153 0.000 2.500 155 G HA2 -0.095 3.873 3.960 0.013 0.000 0.209 155 G HA3 -0.095 3.873 3.960 0.013 0.000 0.209 155 G C -0.914 173.808 174.900 -0.297 0.000 1.283 155 G CA -0.898 44.061 45.100 -0.235 0.000 0.960 155 G HN 0.790 nan 8.290 nan 0.000 0.528 156 H N -0.997 117.935 119.070 -0.230 0.000 2.679 156 H HA 0.442 4.995 4.556 -0.006 0.000 0.369 156 H C 0.045 175.306 175.328 -0.111 0.000 1.178 156 H CA 0.748 56.619 56.048 -0.295 0.000 1.419 156 H CB 1.259 30.648 29.762 -0.621 0.000 1.458 156 H HN 0.410 nan 8.280 nan 0.000 0.605 157 V N 3.326 123.275 119.914 0.058 0.000 2.444 157 V HA 0.005 4.133 4.120 0.013 0.000 0.294 157 V C -0.401 175.773 176.094 0.132 0.000 1.022 157 V CA -0.842 61.501 62.300 0.072 0.000 0.850 157 V CB 1.249 33.076 31.823 0.006 0.000 0.992 157 V HN 0.621 nan 8.190 nan 0.000 0.426 158 Y N 5.580 125.929 120.300 0.081 0.000 2.712 158 Y HA 0.026 4.588 4.550 0.020 0.000 0.333 158 Y C 1.344 177.251 175.900 0.012 0.000 1.225 158 Y CA 1.402 59.557 58.100 0.092 0.000 1.499 158 Y CB 0.149 38.650 38.460 0.068 0.000 1.288 158 Y HN 0.928 nan 8.280 nan 0.000 0.575 159 N N 3.166 121.326 118.700 -0.899 0.000 2.714 159 N HA -0.366 4.382 4.740 0.013 0.000 0.250 159 N C 0.004 175.341 175.510 -0.289 0.000 1.117 159 N CA 1.457 54.080 53.050 -0.712 0.000 0.719 159 N CB -1.648 36.340 38.487 -0.832 0.000 1.081 159 N HN 0.847 nan 8.380 nan 0.000 0.557 160 N N -0.793 117.816 118.700 -0.153 0.000 2.710 160 N HA -0.296 4.452 4.740 0.013 0.000 0.249 160 N C -0.387 175.090 175.510 -0.055 0.000 1.059 160 N CA 1.417 54.428 53.050 -0.065 0.000 0.720 160 N CB -0.569 37.886 38.487 -0.053 0.000 0.983 160 N HN 0.745 nan 8.380 nan 0.000 0.544 161 Q N -0.201 119.570 119.800 -0.048 0.000 2.432 161 Q HA 0.188 4.536 4.340 0.013 0.000 0.264 161 Q C -0.515 175.486 176.000 0.001 0.000 1.035 161 Q CA 0.143 55.935 55.803 -0.018 0.000 0.908 161 Q CB 0.519 29.260 28.738 0.004 0.000 1.280 161 Q HN 0.393 nan 8.270 nan 0.000 0.455 162 S N 2.265 117.982 115.700 0.028 0.000 2.565 162 S HA 0.327 4.805 4.470 0.013 0.000 0.276 162 S C -0.019 174.639 174.600 0.097 0.000 1.326 162 S CA -0.481 57.747 58.200 0.047 0.000 1.045 162 S CB 0.376 63.605 63.200 0.049 0.000 0.918 162 S HN 0.426 nan 8.310 nan 0.000 0.505 163 I N 3.353 123.981 120.570 0.097 0.000 2.385 163 I HA 0.270 4.448 4.170 0.013 0.000 0.294 163 I C 0.312 176.551 176.117 0.205 0.000 0.988 163 I CA -0.486 60.928 61.300 0.190 0.000 1.265 163 I CB 0.879 38.939 38.000 0.099 0.000 1.388 163 I HN 0.445 nan 8.210 nan 0.000 0.480 164 N N 6.763 125.646 118.700 0.305 0.000 2.564 164 N HA 0.273 5.021 4.740 0.013 0.000 0.248 164 N C 0.419 175.937 175.510 0.013 0.000 0.986 164 N CA -0.332 52.737 53.050 0.033 0.000 0.921 164 N CB 1.323 39.709 38.487 -0.169 0.000 1.136 164 N HN 0.610 nan 8.380 nan 0.000 0.509 165 L N 2.811 124.054 121.223 0.033 0.000 2.642 165 L HA -0.031 4.317 4.340 0.013 0.000 0.236 165 L C 1.510 178.381 176.870 0.001 0.000 1.169 165 L CA 0.762 55.620 54.840 0.030 0.000 0.851 165 L CB 0.049 42.123 42.059 0.025 0.000 0.968 165 L HN 0.513 nan 8.230 nan 0.000 0.453 166 L N -1.557 119.647 121.223 -0.031 0.000 2.590 166 L HA 0.128 4.476 4.340 0.013 0.000 0.227 166 L C 0.670 177.503 176.870 -0.062 0.000 1.099 166 L CA -0.093 54.725 54.840 -0.037 0.000 0.872 166 L CB 0.095 42.133 42.059 -0.036 0.000 1.088 166 L HN 0.101 nan 8.230 nan 0.000 0.479 167 D N 0.900 121.229 120.400 -0.119 0.000 2.325 167 D HA -0.004 4.644 4.640 0.013 0.000 0.251 167 D C 1.028 177.299 176.300 -0.050 0.000 1.196 167 D CA 0.166 54.066 54.000 -0.167 0.000 0.866 167 D CB 2.276 42.777 40.800 -0.499 0.000 1.101 167 D HN -0.143 nan 8.370 nan 0.000 0.476 168 V N 5.615 125.518 119.914 -0.017 0.000 2.392 168 V HA -0.236 3.892 4.120 0.013 0.000 0.249 168 V C 2.179 178.306 176.094 0.055 0.000 1.059 168 V CA 1.599 63.910 62.300 0.019 0.000 1.051 168 V CB -0.273 31.558 31.823 0.013 0.000 0.658 168 V HN 0.629 nan 8.190 nan 0.000 0.455 169 L N -0.738 120.528 121.223 0.072 0.000 2.083 169 L HA -0.161 4.187 4.340 0.013 0.000 0.209 169 L C 2.585 179.574 176.870 0.198 0.000 1.083 169 L CA 1.804 56.718 54.840 0.122 0.000 0.752 169 L CB -0.925 41.216 42.059 0.138 0.000 0.899 169 L HN 0.396 nan 8.230 nan 0.000 0.433 170 H N -0.276 118.805 119.070 0.018 0.000 2.357 170 H HA -0.103 4.462 4.556 0.014 0.000 0.301 170 H C 2.244 177.582 175.328 0.017 0.000 1.082 170 H CA 1.204 57.264 56.048 0.019 0.000 1.342 170 H CB -0.075 29.697 29.762 0.018 0.000 1.389 170 H HN 0.082 nan 8.280 nan 0.000 0.511 171 I N 0.555 121.216 120.570 0.151 0.000 2.208 171 I HA -0.252 3.926 4.170 0.013 0.000 0.245 171 I C 2.308 178.461 176.117 0.060 0.000 1.097 171 I CA 1.252 62.602 61.300 0.082 0.000 1.363 171 I CB -0.763 37.270 38.000 0.056 0.000 1.051 171 I HN 0.213 nan 8.210 nan 0.000 0.413 172 R N 0.370 120.907 120.500 0.062 0.000 2.073 172 R HA -0.110 4.238 4.340 0.013 0.000 0.234 172 R C 2.386 178.709 176.300 0.038 0.000 1.134 172 R CA 1.176 57.304 56.100 0.047 0.000 0.952 172 R CB -0.344 29.984 30.300 0.047 0.000 0.850 172 R HN 0.283 nan 8.270 nan 0.000 0.433 173 L N 0.496 121.742 121.223 0.037 0.000 2.131 173 L HA -0.170 4.178 4.340 0.013 0.000 0.210 173 L C 2.217 179.091 176.870 0.007 0.000 1.092 173 L CA 0.954 55.804 54.840 0.016 0.000 0.759 173 L CB -0.327 41.730 42.059 -0.004 0.000 0.903 173 L HN 0.241 nan 8.230 nan 0.000 0.435 174 L N -1.224 120.006 121.223 0.012 0.000 2.093 174 L HA -0.159 4.189 4.340 0.013 0.000 0.208 174 L C 2.536 179.411 176.870 0.008 0.000 1.085 174 L CA 0.715 55.558 54.840 0.005 0.000 0.755 174 L CB -0.462 41.605 42.059 0.013 0.000 0.904 174 L HN 0.065 nan 8.230 nan 0.000 0.435 175 V N 0.410 120.334 119.914 0.018 0.000 2.295 175 V HA -0.232 3.896 4.120 0.013 0.000 0.246 175 V C 2.671 178.773 176.094 0.014 0.000 1.049 175 V CA 2.085 64.396 62.300 0.019 0.000 1.024 175 V CB -1.288 30.551 31.823 0.026 0.000 0.648 175 V HN 0.575 nan 8.190 nan 0.000 0.447 176 G N 0.152 108.960 108.800 0.014 0.000 2.469 176 G HA2 -0.316 3.652 3.960 0.013 0.000 0.220 176 G HA3 -0.316 3.652 3.960 0.013 0.000 0.220 176 G C 1.852 176.747 174.900 -0.009 0.000 1.136 176 G CA 1.520 46.623 45.100 0.006 0.000 0.759 176 G HN 0.664 nan 8.290 nan 0.000 0.562 177 S N -0.102 115.593 115.700 -0.007 0.000 2.402 177 S HA -0.091 4.387 4.470 0.013 0.000 0.229 177 S C 2.171 176.756 174.600 -0.025 0.000 1.021 177 S CA 1.456 59.645 58.200 -0.017 0.000 0.974 177 S CB -0.301 62.890 63.200 -0.015 0.000 0.800 177 S HN 0.550 nan 8.310 nan 0.000 0.484 178 Q N 0.856 120.648 119.800 -0.014 0.000 2.016 178 Q HA 0.071 4.419 4.340 0.013 0.000 0.200 178 Q C 2.276 178.269 176.000 -0.011 0.000 0.978 178 Q CA 1.768 57.567 55.803 -0.008 0.000 0.833 178 Q CB -0.435 28.308 28.738 0.008 0.000 0.895 178 Q HN 0.582 nan 8.270 nan 0.000 0.427 179 I N 0.779 121.342 120.570 -0.011 0.000 2.208 179 I HA -0.315 3.863 4.170 0.013 0.000 0.245 179 I C 2.429 178.461 176.117 -0.142 0.000 1.097 179 I CA 0.973 62.253 61.300 -0.034 0.000 1.363 179 I CB -0.439 37.553 38.000 -0.013 0.000 1.051 179 I HN 0.197 nan 8.210 nan 0.000 0.413 180 A N 0.785 123.538 122.820 -0.112 0.000 1.908 180 A HA -0.229 4.099 4.320 0.013 0.000 0.218 180 A C 2.558 180.068 177.584 -0.124 0.000 1.181 180 A CA 2.084 54.041 52.037 -0.134 0.000 0.627 180 A CB -0.904 18.051 19.000 -0.075 0.000 0.818 180 A HN 0.450 nan 8.150 nan 0.000 0.445 181 A N -0.466 122.308 122.820 -0.075 0.000 1.877 181 A HA -0.190 4.138 4.320 0.013 0.000 0.216 181 A C 1.935 179.495 177.584 -0.039 0.000 1.186 181 A CA 1.778 53.785 52.037 -0.052 0.000 0.620 181 A CB -0.590 18.390 19.000 -0.034 0.000 0.822 181 A HN 0.636 nan 8.150 nan 0.000 0.443 182 E N -0.669 119.515 120.200 -0.028 0.000 2.058 182 E HA -0.225 4.133 4.350 0.013 0.000 0.194 182 E C 2.140 178.747 176.600 0.011 0.000 0.997 182 E CA 1.780 58.212 56.400 0.054 0.000 0.801 182 E CB -0.283 29.520 29.700 0.171 0.000 0.746 182 E HN 0.678 nan 8.360 nan 0.000 0.450 183 M N -0.014 119.380 119.600 -0.343 0.000 2.080 183 M HA -0.192 4.296 4.480 0.013 0.000 0.260 183 M C 2.333 178.564 176.300 -0.115 0.000 1.068 183 M CA 1.513 56.517 55.300 -0.492 0.000 1.109 183 M CB -0.268 31.894 32.600 -0.731 0.000 1.342 183 M HN 0.001 nan 8.290 nan 0.000 0.405 184 R N -0.018 120.426 120.500 -0.094 0.000 2.081 184 R HA -0.183 4.165 4.340 0.013 0.000 0.235 184 R C 2.171 178.505 176.300 0.056 0.000 1.131 184 R CA 1.688 57.776 56.100 -0.020 0.000 0.960 184 R CB -0.389 29.888 30.300 -0.037 0.000 0.856 184 R HN 0.334 nan 8.270 nan 0.000 0.436 185 E N 1.038 121.275 120.200 0.062 0.000 2.051 185 E HA -0.158 4.200 4.350 0.013 0.000 0.192 185 E C 1.811 178.510 176.600 0.164 0.000 0.991 185 E CA 1.751 58.219 56.400 0.113 0.000 0.799 185 E CB -0.219 29.537 29.700 0.093 0.000 0.748 185 E HN 0.284 nan 8.360 nan 0.000 0.449 186 A N 0.560 123.484 122.820 0.173 0.000 1.908 186 A HA -0.208 4.120 4.320 0.013 0.000 0.218 186 A C 2.386 180.062 177.584 0.153 0.000 1.181 186 A CA 2.045 54.195 52.037 0.188 0.000 0.627 186 A CB -0.674 18.515 19.000 0.315 0.000 0.818 186 A HN 0.410 nan 8.150 nan 0.000 0.445 187 M N -2.457 117.232 119.600 0.148 0.000 2.108 187 M HA -0.180 4.308 4.480 0.013 0.000 0.261 187 M C 2.258 178.640 176.300 0.136 0.000 1.066 187 M CA 2.076 57.452 55.300 0.126 0.000 1.107 187 M CB -0.421 32.240 32.600 0.102 0.000 1.356 187 M HN 0.643 nan 8.290 nan 0.000 0.406 188 Y N 1.164 121.492 120.300 0.048 0.000 2.184 188 Y HA -0.150 4.412 4.550 0.019 0.000 0.290 188 Y C 2.144 178.069 175.900 0.041 0.000 1.129 188 Y CA 1.495 59.621 58.100 0.042 0.000 1.144 188 Y CB -0.268 38.210 38.460 0.031 0.000 0.995 188 Y HN 0.231 nan 8.280 nan 0.000 0.513 189 N N 0.245 118.952 118.700 0.011 0.000 2.080 189 N HA -0.174 4.574 4.740 0.013 0.000 0.189 189 N C 1.752 177.208 175.510 -0.090 0.000 1.036 189 N CA 1.895 54.905 53.050 -0.066 0.000 0.846 189 N CB -0.518 37.995 38.487 0.045 0.000 1.015 189 N HN 0.542 nan 8.380 nan 0.000 0.423 190 Q N -0.214 119.572 119.800 -0.022 0.000 2.187 190 Q HA 0.138 4.486 4.340 0.013 0.000 0.199 190 Q C 1.211 177.197 176.000 -0.023 0.000 0.957 190 Q CA 0.716 56.511 55.803 -0.013 0.000 0.857 190 Q CB 0.295 29.047 28.738 0.024 0.000 0.929 190 Q HN 0.325 nan 8.270 nan 0.000 0.453 191 L N -1.873 119.336 121.223 -0.023 0.000 2.966 191 L HA 0.351 4.699 4.340 0.013 0.000 0.262 191 L C 0.829 177.674 176.870 -0.042 0.000 1.165 191 L CA 0.066 54.902 54.840 -0.006 0.000 0.978 191 L CB 0.860 42.950 42.059 0.052 0.000 1.337 191 L HN 0.242 nan 8.230 nan 0.000 0.563 192 G N 1.491 110.192 108.800 -0.164 0.000 2.179 192 G HA2 -0.280 3.688 3.960 0.013 0.000 0.257 192 G HA3 -0.280 3.688 3.960 0.013 0.000 0.257 192 G C -0.021 174.871 174.900 -0.014 0.000 1.010 192 G CA 0.300 45.244 45.100 -0.261 0.000 0.736 192 G HN 0.249 nan 8.290 nan 0.000 0.513 193 L N 0.760 122.051 121.223 0.114 0.000 2.334 193 L HA 0.720 5.068 4.340 0.013 0.000 0.276 193 L C 0.849 177.902 176.870 0.306 0.000 1.014 193 L CA -0.476 54.496 54.840 0.220 0.000 0.815 193 L CB 2.109 44.284 42.059 0.193 0.000 1.268 193 L HN 0.312 nan 8.230 nan 0.000 0.428 194 T N -0.858 113.842 114.554 0.244 0.000 2.945 194 T HA 0.922 5.280 4.350 0.013 0.000 0.286 194 T C -0.064 174.695 174.700 0.098 0.000 1.025 194 T CA -0.572 61.612 62.100 0.141 0.000 1.039 194 T CB 2.307 71.216 68.868 0.068 0.000 1.068 194 T HN 0.851 nan 8.240 nan 0.000 0.497 195 G N -0.721 108.105 108.800 0.043 0.000 2.488 195 G HA2 0.509 4.477 3.960 0.013 0.000 0.301 195 G HA3 0.509 4.477 3.960 0.013 0.000 0.301 195 G C -1.272 173.622 174.900 -0.009 0.000 1.339 195 G CA -0.679 44.434 45.100 0.021 0.000 0.803 195 G HN 1.003 nan 8.290 nan 0.000 0.482 196 C N -0.529 118.756 119.300 -0.026 0.000 2.407 196 C HA 1.018 5.486 4.460 0.013 0.000 0.366 196 C C 0.715 175.665 174.990 -0.067 0.000 1.213 196 C CA 0.372 59.379 59.018 -0.019 0.000 2.011 196 C CB 1.008 28.758 27.740 0.017 0.000 2.306 196 C HN 1.322 nan 8.230 nan 0.000 0.527 197 A N 0.148 122.949 122.820 -0.032 0.000 2.539 197 A HA 0.902 5.230 4.320 0.013 0.000 0.296 197 A C -0.661 176.933 177.584 0.017 0.000 1.073 197 A CA -0.149 51.855 52.037 -0.056 0.000 0.700 197 A CB 1.350 20.309 19.000 -0.069 0.000 1.296 197 A HN 1.374 nan 8.150 nan 0.000 0.405 198 G N -0.132 108.689 108.800 0.034 0.000 2.687 198 G HA2 0.584 4.552 3.960 0.013 0.000 0.301 198 G HA3 0.584 4.552 3.960 0.013 0.000 0.301 198 G C -1.516 173.421 174.900 0.062 0.000 1.416 198 G CA -0.397 44.748 45.100 0.076 0.000 1.005 198 G HN 0.982 nan 8.290 nan 0.000 0.509 199 V N 1.192 121.136 119.914 0.050 0.000 2.448 199 V HA 0.882 5.010 4.120 0.013 0.000 0.295 199 V C 0.365 176.481 176.094 0.037 0.000 1.025 199 V CA 0.019 62.343 62.300 0.040 0.000 0.859 199 V CB 0.810 32.646 31.823 0.022 0.000 0.988 199 V HN 1.285 nan 8.190 nan 0.000 0.431 200 A N 3.315 126.161 122.820 0.042 0.000 2.529 200 A HA 0.724 5.052 4.320 0.013 0.000 0.296 200 A C 0.536 178.139 177.584 0.032 0.000 1.205 200 A CA 0.233 52.287 52.037 0.028 0.000 0.671 200 A CB 1.153 20.163 19.000 0.018 0.000 1.301 200 A HN 0.991 nan 8.150 nan 0.000 0.450 201 S N -0.135 115.579 115.700 0.023 0.000 2.575 201 S HA 0.183 4.661 4.470 0.013 0.000 0.215 201 S C 0.328 174.938 174.600 0.015 0.000 0.966 201 S CA 0.438 58.652 58.200 0.022 0.000 0.911 201 S CB -0.869 62.344 63.200 0.021 0.000 0.780 201 S HN 1.058 nan 8.310 nan 0.000 0.514 202 N N -0.317 118.392 118.700 0.015 0.000 2.927 202 N HA 0.248 4.996 4.740 0.013 0.000 0.248 202 N C -0.356 175.156 175.510 0.004 0.000 1.443 202 N CA -0.924 52.123 53.050 -0.005 0.000 0.870 202 N CB 0.909 39.383 38.487 -0.022 0.000 1.444 202 N HN -0.208 nan 8.380 nan 0.000 0.519 203 K N 0.030 120.389 120.400 -0.068 0.000 2.097 203 K HA -0.040 4.288 4.320 0.013 0.000 0.206 203 K C 1.751 178.353 176.600 0.003 0.000 1.049 203 K CA 0.890 57.108 56.287 -0.115 0.000 0.933 203 K CB -0.191 31.953 32.500 -0.592 0.000 0.717 203 K HN 0.434 nan 8.250 nan 0.000 0.442 204 L N 1.042 122.233 121.223 -0.053 0.000 2.017 204 L HA -0.201 4.147 4.340 0.013 0.000 0.208 204 L C 1.999 178.850 176.870 -0.033 0.000 1.073 204 L CA 1.403 56.219 54.840 -0.041 0.000 0.745 204 L CB -0.201 41.827 42.059 -0.052 0.000 0.894 204 L HN 0.142 nan 8.230 nan 0.000 0.432 205 L N 0.327 121.534 121.223 -0.026 0.000 2.056 205 L HA -0.082 4.266 4.340 0.013 0.000 0.207 205 L C 2.970 179.824 176.870 -0.027 0.000 1.078 205 L CA 1.902 56.716 54.840 -0.044 0.000 0.749 205 L CB -1.896 40.140 42.059 -0.039 0.000 0.901 205 L HN 0.268 nan 8.230 nan 0.000 0.433 206 A N -0.566 122.276 122.820 0.038 0.000 1.902 206 A HA -0.266 4.062 4.320 0.013 0.000 0.217 206 A C 2.471 180.064 177.584 0.014 0.000 1.181 206 A CA 2.016 54.103 52.037 0.083 0.000 0.623 206 A CB -0.480 18.638 19.000 0.197 0.000 0.818 206 A HN 0.393 nan 8.150 nan 0.000 0.443 207 K N -0.446 119.896 120.400 -0.096 0.000 2.097 207 K HA 0.015 4.343 4.320 0.013 0.000 0.205 207 K C 1.842 178.293 176.600 -0.249 0.000 1.050 207 K CA 1.050 57.012 56.287 -0.542 0.000 0.938 207 K CB -0.252 31.988 32.500 -0.433 0.000 0.718 207 K HN 0.477 nan 8.250 nan 0.000 0.442 208 L N 0.216 121.360 121.223 -0.132 0.000 2.093 208 L HA -0.115 4.233 4.340 0.013 0.000 0.208 208 L C 2.273 179.092 176.870 -0.084 0.000 1.085 208 L CA 0.607 55.384 54.840 -0.105 0.000 0.755 208 L CB -0.116 41.875 42.059 -0.113 0.000 0.904 208 L HN 0.083 nan 8.230 nan 0.000 0.435 209 V N -0.754 119.117 119.914 -0.072 0.000 3.235 209 V HA -0.121 4.007 4.120 0.013 0.000 0.259 209 V C 2.452 178.582 176.094 0.059 0.000 1.133 209 V CA 1.292 63.573 62.300 -0.032 0.000 1.128 209 V CB 0.238 32.029 31.823 -0.052 0.000 0.757 209 V HN 0.605 nan 8.190 nan 0.000 0.469 210 S N 0.020 115.767 115.700 0.078 0.000 2.442 210 S HA -0.056 4.422 4.470 0.013 0.000 0.236 210 S C 1.827 176.489 174.600 0.104 0.000 1.007 210 S CA 1.289 59.570 58.200 0.134 0.000 0.965 210 S CB -0.439 62.949 63.200 0.315 0.000 0.773 210 S HN 0.601 nan 8.310 nan 0.000 0.504 211 G N 0.651 109.491 108.800 0.067 0.000 2.939 211 G HA2 0.208 4.176 3.960 0.013 0.000 0.210 211 G HA3 0.208 4.176 3.960 0.013 0.000 0.210 211 G C 1.180 176.079 174.900 -0.001 0.000 1.160 211 G CA 0.370 45.494 45.100 0.039 0.000 0.770 211 G HN 0.427 nan 8.290 nan 0.000 0.543 212 V N 0.337 120.255 119.914 0.007 0.000 2.278 212 V HA -0.107 4.021 4.120 0.013 0.000 0.251 212 V C 0.857 176.670 176.094 -0.467 0.000 1.062 212 V CA 1.223 63.438 62.300 -0.142 0.000 1.038 212 V CB -0.599 31.250 31.823 0.042 0.000 0.646 212 V HN 0.282 nan 8.190 nan 0.000 0.447 213 F N 0.081 119.964 119.950 -0.112 0.000 2.307 213 F HA 0.446 4.971 4.527 -0.003 0.000 0.369 213 F C 1.122 176.869 175.800 -0.088 0.000 1.076 213 F CA -0.852 57.038 58.000 -0.185 0.000 1.149 213 F CB 0.860 39.587 39.000 -0.455 0.000 1.410 213 F HN -0.233 nan 8.300 nan 0.000 0.481 214 K N 2.409 122.815 120.400 0.010 0.000 1.988 214 K HA -0.112 4.216 4.320 0.013 0.000 0.221 214 K C -1.608 174.989 176.600 -0.006 0.000 1.053 214 K CA 1.383 57.684 56.287 0.024 0.000 0.959 214 K CB -1.150 31.374 32.500 0.039 0.000 0.728 214 K HN 0.291 nan 8.250 nan 0.000 0.447 215 P HA 0.112 nan 4.420 nan 0.000 0.281 215 P C -0.766 176.455 177.300 -0.131 0.000 1.286 215 P CA -0.143 62.777 63.100 -0.300 0.000 0.772 215 P CB 0.276 31.594 31.700 -0.636 0.000 0.862 216 N N 2.561 121.220 118.700 -0.069 0.000 2.666 216 N HA -0.240 4.508 4.740 0.013 0.000 0.274 216 N C -0.886 174.612 175.510 -0.019 0.000 1.043 216 N CA 1.217 54.244 53.050 -0.040 0.000 0.782 216 N CB -0.759 37.686 38.487 -0.071 0.000 0.912 216 N HN 0.504 nan 8.380 nan 0.000 0.556 217 Q N -0.373 119.443 119.800 0.027 0.000 2.707 217 Q HA 0.453 4.801 4.340 0.013 0.000 0.307 217 Q C -1.165 174.890 176.000 0.092 0.000 0.934 217 Q CA -1.002 54.846 55.803 0.074 0.000 0.753 217 Q CB 1.555 30.394 28.738 0.168 0.000 1.478 217 Q HN 0.526 nan 8.270 nan 0.000 0.458 218 Q N -0.348 119.530 119.800 0.130 0.000 2.345 218 Q HA 0.747 5.095 4.340 0.013 0.000 0.275 218 Q C -1.467 174.634 176.000 0.168 0.000 1.063 218 Q CA -0.769 55.100 55.803 0.109 0.000 0.819 218 Q CB 2.416 31.172 28.738 0.030 0.000 1.356 218 Q HN 0.471 nan 8.270 nan 0.000 0.418 219 T N 1.127 115.784 114.554 0.171 0.000 2.893 219 T HA 0.578 4.936 4.350 0.013 0.000 0.291 219 T C -1.234 173.548 174.700 0.137 0.000 1.028 219 T CA -0.723 61.504 62.100 0.212 0.000 0.995 219 T CB 1.959 71.028 68.868 0.336 0.000 1.051 219 T HN 0.519 nan 8.240 nan 0.000 0.470 220 V N 3.147 123.134 119.914 0.122 0.000 2.680 220 V HA 0.805 4.933 4.120 0.013 0.000 0.309 220 V C -1.411 174.736 176.094 0.088 0.000 1.052 220 V CA -1.034 61.309 62.300 0.071 0.000 0.908 220 V CB 1.723 33.562 31.823 0.026 0.000 1.001 220 V HN 0.783 nan 8.190 nan 0.000 0.431 221 L N 6.849 128.100 121.223 0.046 0.000 2.305 221 L HA 0.623 4.971 4.340 0.013 0.000 0.284 221 L C -0.874 175.993 176.870 -0.005 0.000 1.013 221 L CA 0.000 54.862 54.840 0.036 0.000 0.819 221 L CB 1.400 43.437 42.059 -0.037 0.000 1.227 221 L HN 0.652 nan 8.230 nan 0.000 0.417 222 L N 7.291 128.504 121.223 -0.017 0.000 2.334 222 L HA 0.428 4.776 4.340 0.013 0.000 0.277 222 L C -1.408 175.468 176.870 0.009 0.000 1.075 222 L CA -1.745 53.037 54.840 -0.097 0.000 0.804 222 L CB 1.036 42.933 42.059 -0.271 0.000 1.174 222 L HN 0.485 nan 8.230 nan 0.000 0.438 223 P HA -0.252 nan 4.420 nan 0.000 0.219 223 P C 0.919 178.277 177.300 0.096 0.000 1.161 223 P CA 1.377 64.526 63.100 0.082 0.000 0.909 223 P CB 0.246 32.015 31.700 0.115 0.000 0.793 224 E N -0.928 119.346 120.200 0.124 0.000 2.233 224 E HA -0.130 4.228 4.350 0.013 0.000 0.199 224 E C 1.554 178.229 176.600 0.124 0.000 1.004 224 E CA 1.430 57.902 56.400 0.120 0.000 0.819 224 E CB -0.905 28.873 29.700 0.130 0.000 0.738 224 E HN 0.243 nan 8.360 nan 0.000 0.478 225 S N -0.785 114.992 115.700 0.128 0.000 2.577 225 S HA 0.025 4.503 4.470 0.013 0.000 0.219 225 S C 1.556 176.254 174.600 0.164 0.000 0.962 225 S CA -0.090 58.223 58.200 0.188 0.000 0.921 225 S CB -0.116 63.246 63.200 0.270 0.000 0.789 225 S HN 0.488 nan 8.310 nan 0.000 0.497 226 C N 2.195 121.552 119.300 0.095 0.000 2.413 226 C HA -0.138 4.330 4.460 0.013 0.000 0.276 226 C C 2.646 177.669 174.990 0.054 0.000 1.236 226 C CA 1.207 60.250 59.018 0.041 0.000 1.735 226 C CB -0.861 26.903 27.740 0.040 0.000 2.031 226 C HN 0.464 nan 8.230 nan 0.000 0.474 227 Q N -0.220 119.651 119.800 0.119 0.000 2.079 227 Q HA -0.158 4.190 4.340 0.013 0.000 0.200 227 Q C 2.143 178.259 176.000 0.193 0.000 0.974 227 Q CA 1.725 57.608 55.803 0.135 0.000 0.840 227 Q CB -1.063 27.824 28.738 0.249 0.000 0.898 227 Q HN 0.824 nan 8.270 nan 0.000 0.430 228 H N 0.853 120.027 119.070 0.174 0.000 2.319 228 H HA -0.106 4.458 4.556 0.014 0.000 0.297 228 H C 1.975 177.418 175.328 0.192 0.000 1.097 228 H CA 1.220 57.400 56.048 0.220 0.000 1.285 228 H CB -0.104 29.824 29.762 0.276 0.000 1.368 228 H HN 0.176 nan 8.280 nan 0.000 0.495 229 L N 0.179 121.529 121.223 0.211 0.000 2.056 229 L HA -0.153 4.195 4.340 0.013 0.000 0.207 229 L C 2.605 179.421 176.870 -0.090 0.000 1.078 229 L CA 1.139 55.930 54.840 -0.081 0.000 0.749 229 L CB -0.476 41.292 42.059 -0.485 0.000 0.901 229 L HN 0.217 nan 8.230 nan 0.000 0.433 230 I N -0.171 120.327 120.570 -0.121 0.000 2.252 230 I HA -0.303 3.875 4.170 0.013 0.000 0.245 230 I C 2.476 178.446 176.117 -0.245 0.000 1.102 230 I CA 1.572 62.743 61.300 -0.215 0.000 1.385 230 I CB -0.488 37.326 38.000 -0.310 0.000 1.064 230 I HN 0.290 nan 8.210 nan 0.000 0.414 231 H N -0.416 118.606 119.070 -0.080 0.000 2.546 231 H HA 0.087 4.650 4.556 0.012 0.000 0.277 231 H C 2.330 177.592 175.328 -0.111 0.000 1.004 231 H CA 1.081 57.068 56.048 -0.102 0.000 1.231 231 H CB -0.228 29.471 29.762 -0.106 0.000 1.382 231 H HN 0.439 nan 8.280 nan 0.000 0.580 232 S N 0.125 115.817 115.700 -0.013 0.000 2.522 232 S HA 0.012 4.490 4.470 0.013 0.000 0.227 232 S C 1.055 175.650 174.600 -0.009 0.000 0.986 232 S CA -0.104 58.085 58.200 -0.018 0.000 0.929 232 S CB -0.343 62.882 63.200 0.042 0.000 0.769 232 S HN 0.128 nan 8.310 nan 0.000 0.529 233 L N 2.274 123.482 121.223 -0.025 0.000 2.439 233 L HA 0.253 4.601 4.340 0.013 0.000 0.269 233 L C 1.189 178.054 176.870 -0.007 0.000 1.179 233 L CA -0.452 54.374 54.840 -0.024 0.000 0.828 233 L CB 0.264 42.292 42.059 -0.052 0.000 1.106 233 L HN 0.188 nan 8.230 nan 0.000 0.467 234 N N -0.098 118.612 118.700 0.016 0.000 2.282 234 N HA 0.036 4.784 4.740 0.013 0.000 0.185 234 N C -0.399 175.168 175.510 0.096 0.000 1.099 234 N CA 0.320 53.395 53.050 0.042 0.000 0.878 234 N CB 0.508 39.020 38.487 0.043 0.000 0.993 234 N HN 0.550 nan 8.380 nan 0.000 0.481 235 H N -0.369 118.685 119.070 -0.027 0.000 3.086 235 H HA 0.192 4.755 4.556 0.013 0.000 0.353 235 H C 1.291 176.596 175.328 -0.040 0.000 1.134 235 H CA -0.588 55.442 56.048 -0.030 0.000 1.248 235 H CB 1.324 31.073 29.762 -0.021 0.000 1.878 235 H HN -0.137 nan 8.280 nan 0.000 0.527 236 I N 0.670 121.031 120.570 -0.348 0.000 2.367 236 I HA -0.265 3.913 4.170 0.013 0.000 0.256 236 I C 1.975 178.079 176.117 -0.022 0.000 1.132 236 I CA 1.709 62.898 61.300 -0.186 0.000 1.397 236 I CB -0.273 37.579 38.000 -0.246 0.000 1.074 236 I HN 0.308 nan 8.210 nan 0.000 0.435 237 K N 1.899 122.385 120.400 0.144 0.000 2.360 237 K HA -0.152 4.176 4.320 0.013 0.000 0.201 237 K C 1.719 178.357 176.600 0.063 0.000 1.046 237 K CA 1.516 57.883 56.287 0.135 0.000 0.945 237 K CB -0.309 32.307 32.500 0.194 0.000 0.750 237 K HN 0.587 nan 8.250 nan 0.000 0.464 238 E N -0.207 120.022 120.200 0.048 0.000 2.435 238 E HA 0.047 4.405 4.350 0.013 0.000 0.195 238 E C -0.180 176.409 176.600 -0.018 0.000 1.029 238 E CA 0.015 56.422 56.400 0.012 0.000 0.865 238 E CB 0.098 29.804 29.700 0.010 0.000 0.833 238 E HN 0.303 nan 8.360 nan 0.000 0.510 239 I N 3.187 123.739 120.570 -0.030 0.000 2.436 239 I HA 0.078 4.256 4.170 0.013 0.000 0.289 239 I C -2.244 173.852 176.117 -0.035 0.000 1.083 239 I CA -2.081 59.190 61.300 -0.048 0.000 1.372 239 I CB 0.378 38.337 38.000 -0.067 0.000 1.408 239 I HN -0.318 nan 8.210 nan 0.000 0.516 240 P HA 0.020 nan 4.420 nan 0.000 0.260 240 P C 0.801 178.085 177.300 -0.027 0.000 1.185 240 P CA 0.769 63.854 63.100 -0.025 0.000 0.763 240 P CB 0.596 32.280 31.700 -0.026 0.000 0.776 241 G N 3.209 111.998 108.800 -0.018 0.000 2.428 241 G HA2 -0.167 3.801 3.960 0.013 0.000 0.199 241 G HA3 -0.167 3.801 3.960 0.013 0.000 0.199 241 G C 0.018 174.907 174.900 -0.017 0.000 1.005 241 G CA -0.514 44.574 45.100 -0.021 0.000 0.671 241 G HN 0.468 nan 8.290 nan 0.000 0.485 242 I N 2.959 123.519 120.570 -0.017 0.000 2.306 242 I HA 0.535 4.713 4.170 0.013 0.000 0.288 242 I C 1.310 177.432 176.117 0.007 0.000 1.036 242 I CA -0.166 61.125 61.300 -0.015 0.000 1.221 242 I CB 1.088 39.072 38.000 -0.027 0.000 1.385 242 I HN 0.218 nan 8.210 nan 0.000 0.472 243 G N 3.620 112.427 108.800 0.012 0.000 2.510 243 G HA2 -0.018 3.950 3.960 0.013 0.000 0.280 243 G HA3 -0.018 3.950 3.960 0.013 0.000 0.280 243 G C 0.384 175.333 174.900 0.082 0.000 1.386 243 G CA -0.091 45.037 45.100 0.047 0.000 1.047 243 G HN 0.586 nan 8.290 nan 0.000 0.527 244 Y N 0.813 121.104 120.300 -0.014 0.000 2.145 244 Y HA -0.097 4.461 4.550 0.013 0.000 0.286 244 Y C 2.985 178.877 175.900 -0.014 0.000 1.145 244 Y CA 2.883 60.974 58.100 -0.015 0.000 1.148 244 Y CB -0.693 37.756 38.460 -0.019 0.000 0.981 244 Y HN 0.526 nan 8.280 nan 0.000 0.507 245 K N -0.043 120.217 120.400 -0.233 0.000 1.964 245 K HA -0.158 4.170 4.320 0.013 0.000 0.218 245 K C 2.044 178.512 176.600 -0.220 0.000 1.043 245 K CA 2.558 58.655 56.287 -0.317 0.000 0.966 245 K CB -1.875 30.536 32.500 -0.147 0.000 0.739 245 K HN 0.463 nan 8.250 nan 0.000 0.443 246 T N 0.860 115.342 114.554 -0.119 0.000 2.755 246 T HA -0.202 4.156 4.350 0.013 0.000 0.266 246 T C 2.207 176.850 174.700 -0.095 0.000 1.041 246 T CA 1.955 63.998 62.100 -0.094 0.000 1.147 246 T CB -0.729 68.102 68.868 -0.063 0.000 0.847 246 T HN 0.702 nan 8.240 nan 0.000 0.478 247 A N 1.715 124.488 122.820 -0.078 0.000 1.877 247 A HA -0.118 4.210 4.320 0.013 0.000 0.216 247 A C 2.343 179.897 177.584 -0.049 0.000 1.186 247 A CA 1.236 53.260 52.037 -0.022 0.000 0.620 247 A CB -0.281 18.750 19.000 0.051 0.000 0.822 247 A HN 0.251 nan 8.150 nan 0.000 0.443 248 K N -0.521 119.791 120.400 -0.147 0.000 2.148 248 K HA -0.109 4.219 4.320 0.013 0.000 0.204 248 K C 2.078 178.606 176.600 -0.120 0.000 1.050 248 K CA 1.166 57.361 56.287 -0.153 0.000 0.942 248 K CB -1.286 31.044 32.500 -0.282 0.000 0.724 248 K HN 0.584 nan 8.250 nan 0.000 0.446 249 C N 1.101 120.322 119.300 -0.130 0.000 2.453 249 C HA -0.010 4.458 4.460 0.013 0.000 0.277 249 C C 2.689 177.605 174.990 -0.122 0.000 1.262 249 C CA 0.380 59.330 59.018 -0.114 0.000 1.718 249 C CB -0.989 26.685 27.740 -0.110 0.000 2.031 249 C HN 0.388 nan 8.230 nan 0.000 0.480 250 L N 0.439 121.583 121.223 -0.132 0.000 2.083 250 L HA -0.147 4.201 4.340 0.013 0.000 0.209 250 L C 2.735 179.523 176.870 -0.137 0.000 1.083 250 L CA 1.747 56.481 54.840 -0.176 0.000 0.752 250 L CB -0.778 41.181 42.059 -0.167 0.000 0.899 250 L HN 0.480 nan 8.230 nan 0.000 0.433 251 E N 0.217 120.380 120.200 -0.062 0.000 2.031 251 E HA -0.236 4.122 4.350 0.013 0.000 0.193 251 E C 2.220 178.796 176.600 -0.040 0.000 0.994 251 E CA 1.189 57.578 56.400 -0.018 0.000 0.800 251 E CB -0.201 29.508 29.700 0.015 0.000 0.752 251 E HN 0.484 nan 8.360 nan 0.000 0.447 252 A N 0.641 123.429 122.820 -0.053 0.000 2.194 252 A HA -0.153 4.175 4.320 0.013 0.000 0.220 252 A C 1.834 179.390 177.584 -0.046 0.000 1.162 252 A CA 1.106 53.117 52.037 -0.044 0.000 0.674 252 A CB -0.373 18.596 19.000 -0.051 0.000 0.789 252 A HN 0.147 nan 8.150 nan 0.000 0.470 253 L N -1.949 119.222 121.223 -0.086 0.000 2.728 253 L HA 0.338 4.686 4.340 0.013 0.000 0.238 253 L C 1.499 178.338 176.870 -0.051 0.000 1.143 253 L CA 0.520 55.300 54.840 -0.101 0.000 0.937 253 L CB 0.244 42.129 42.059 -0.291 0.000 1.225 253 L HN 0.448 nan 8.230 nan 0.000 0.507 254 G N 0.903 109.686 108.800 -0.029 0.000 2.148 254 G HA2 -0.288 3.680 3.960 0.013 0.000 0.254 254 G HA3 -0.288 3.680 3.960 0.013 0.000 0.254 254 G C 0.231 175.129 174.900 -0.004 0.000 0.981 254 G CA -0.086 45.022 45.100 0.014 0.000 0.670 254 G HN 0.306 nan 8.290 nan 0.000 0.528 255 I N 1.169 121.684 120.570 -0.093 0.000 2.291 255 I HA 0.280 4.458 4.170 0.013 0.000 0.290 255 I C 0.825 176.867 176.117 -0.126 0.000 1.050 255 I CA -0.576 60.648 61.300 -0.128 0.000 1.245 255 I CB 0.772 38.605 38.000 -0.279 0.000 1.405 255 I HN 0.067 nan 8.210 nan 0.000 0.478 256 N N 2.834 121.464 118.700 -0.117 0.000 2.529 256 N HA 0.035 4.783 4.740 0.013 0.000 0.231 256 N C 0.595 175.884 175.510 -0.368 0.000 1.072 256 N CA 0.258 53.195 53.050 -0.188 0.000 0.854 256 N CB 0.582 39.090 38.487 0.036 0.000 1.465 256 N HN 0.586 nan 8.380 nan 0.000 0.452 257 S N 0.112 115.705 115.700 -0.179 0.000 2.672 257 S HA 0.340 4.818 4.470 0.013 0.000 0.276 257 S C 1.535 176.042 174.600 -0.154 0.000 1.207 257 S CA -0.689 57.424 58.200 -0.145 0.000 1.002 257 S CB 1.777 64.946 63.200 -0.051 0.000 0.998 257 S HN -0.121 nan 8.310 nan 0.000 0.542 258 V N 1.361 121.199 119.914 -0.126 0.000 2.490 258 V HA -0.098 4.030 4.120 0.013 0.000 0.250 258 V C 2.803 178.815 176.094 -0.136 0.000 1.061 258 V CA 2.036 64.240 62.300 -0.162 0.000 1.064 258 V CB -1.052 30.652 31.823 -0.198 0.000 0.670 258 V HN 0.921 nan 8.190 nan 0.000 0.461 259 R N -0.220 120.275 120.500 -0.008 0.000 2.148 259 R HA -0.122 4.226 4.340 0.013 0.000 0.223 259 R C 1.949 178.239 176.300 -0.017 0.000 1.088 259 R CA 1.184 57.304 56.100 0.033 0.000 0.985 259 R CB -0.147 30.201 30.300 0.080 0.000 0.880 259 R HN 0.512 nan 8.270 nan 0.000 0.451 260 D N 0.761 121.148 120.400 -0.021 0.000 2.097 260 D HA -0.184 4.464 4.640 0.013 0.000 0.195 260 D C 1.783 178.111 176.300 0.046 0.000 0.989 260 D CA 0.893 54.907 54.000 0.023 0.000 0.827 260 D CB -0.092 40.706 40.800 -0.002 0.000 0.966 260 D HN 0.165 nan 8.370 nan 0.000 0.456 261 L N 1.108 122.300 121.223 -0.051 0.000 2.141 261 L HA -0.129 4.219 4.340 0.013 0.000 0.209 261 L C 2.070 178.904 176.870 -0.061 0.000 1.094 261 L CA 1.585 56.388 54.840 -0.060 0.000 0.763 261 L CB -0.572 41.401 42.059 -0.143 0.000 0.908 261 L HN -0.028 nan 8.230 nan 0.000 0.437 262 Q N -1.014 118.665 119.800 -0.202 0.000 2.079 262 Q HA -0.139 4.209 4.340 0.013 0.000 0.200 262 Q C 1.792 177.805 176.000 0.021 0.000 0.974 262 Q CA 2.123 57.696 55.803 -0.383 0.000 0.840 262 Q CB -0.192 28.142 28.738 -0.672 0.000 0.898 262 Q HN 0.714 nan 8.270 nan 0.000 0.430 263 T N -2.150 112.434 114.554 0.050 0.000 3.100 263 T HA 0.053 4.411 4.350 0.013 0.000 0.253 263 T C 0.420 175.172 174.700 0.086 0.000 1.118 263 T CA -0.332 61.821 62.100 0.088 0.000 1.058 263 T CB -0.168 68.731 68.868 0.053 0.000 0.953 263 T HN 0.014 nan 8.240 nan 0.000 0.515 264 F N 3.088 123.041 119.950 0.005 0.000 2.490 264 F HA 0.388 4.923 4.527 0.013 0.000 0.336 264 F C 0.950 176.763 175.800 0.023 0.000 1.178 264 F CA -0.529 57.474 58.000 0.005 0.000 1.301 264 F CB 0.708 39.701 39.000 -0.012 0.000 1.175 264 F HN 0.050 nan 8.300 nan 0.000 0.593 265 S N 5.268 120.592 115.700 -0.627 0.000 2.525 265 S HA 0.136 4.614 4.470 0.013 0.000 0.285 265 S C -1.648 173.005 174.600 0.088 0.000 1.283 265 S CA -1.105 56.943 58.200 -0.254 0.000 1.072 265 S CB 0.757 63.715 63.200 -0.403 0.000 0.867 265 S HN 0.453 nan 8.310 nan 0.000 0.492 266 P HA -0.104 nan 4.420 nan 0.000 0.215 266 P C 1.401 178.754 177.300 0.088 0.000 1.157 266 P CA 1.010 64.168 63.100 0.097 0.000 0.868 266 P CB 0.147 31.882 31.700 0.058 0.000 0.788 267 K N -0.081 120.349 120.400 0.051 0.000 1.977 267 K HA -0.149 4.179 4.320 0.013 0.000 0.218 267 K C 2.139 178.787 176.600 0.079 0.000 1.051 267 K CA 1.570 57.884 56.287 0.045 0.000 0.953 267 K CB -1.541 30.970 32.500 0.017 0.000 0.727 267 K HN 0.203 nan 8.250 nan 0.000 0.445 268 I N 1.043 121.677 120.570 0.107 0.000 2.145 268 I HA -0.323 3.855 4.170 0.013 0.000 0.244 268 I C 2.549 178.780 176.117 0.191 0.000 1.075 268 I CA 1.071 62.475 61.300 0.173 0.000 1.332 268 I CB -0.463 37.711 38.000 0.289 0.000 1.033 268 I HN 0.055 nan 8.210 nan 0.000 0.410 269 L N 0.913 122.293 121.223 0.262 0.000 2.017 269 L HA -0.237 4.111 4.340 0.013 0.000 0.208 269 L C 2.524 179.434 176.870 0.067 0.000 1.073 269 L CA 1.965 56.886 54.840 0.135 0.000 0.745 269 L CB -0.672 41.492 42.059 0.174 0.000 0.894 269 L HN 0.238 nan 8.230 nan 0.000 0.432 270 E N -0.244 120.001 120.200 0.076 0.000 2.077 270 E HA -0.236 4.122 4.350 0.013 0.000 0.193 270 E C 1.809 178.429 176.600 0.033 0.000 0.989 270 E CA 1.613 58.040 56.400 0.045 0.000 0.800 270 E CB -0.058 29.667 29.700 0.043 0.000 0.746 270 E HN 0.483 nan 8.360 nan 0.000 0.452 271 K N 0.972 121.398 120.400 0.043 0.000 2.522 271 K HA 0.004 4.332 4.320 0.013 0.000 0.194 271 K C 1.105 177.721 176.600 0.026 0.000 1.026 271 K CA 1.019 57.325 56.287 0.032 0.000 1.119 271 K CB -0.203 32.319 32.500 0.037 0.000 0.856 271 K HN 0.335 nan 8.250 nan 0.000 0.513 272 E N -1.286 118.925 120.200 0.019 0.000 2.712 272 E HA 0.286 4.644 4.350 0.013 0.000 0.221 272 E C 0.727 177.318 176.600 -0.016 0.000 0.943 272 E CA 0.113 56.514 56.400 0.001 0.000 1.259 272 E CB 0.522 30.222 29.700 0.000 0.000 1.167 272 E HN 0.375 nan 8.360 nan 0.000 0.569 273 L N -0.549 120.666 121.223 -0.013 0.000 3.128 273 L HA 0.455 4.803 4.340 0.013 0.000 0.277 273 L C 0.367 177.229 176.870 -0.012 0.000 1.171 273 L CA 0.278 55.104 54.840 -0.022 0.000 1.008 273 L CB 1.806 43.845 42.059 -0.034 0.000 1.442 273 L HN 0.166 nan 8.230 nan 0.000 0.584 274 G N 0.842 109.640 108.800 -0.003 0.000 3.233 274 G HA2 -0.169 3.799 3.960 0.013 0.000 0.686 274 G HA3 -0.169 3.799 3.960 0.013 0.000 0.686 274 G C 0.193 175.095 174.900 0.004 0.000 1.153 274 G CA -0.208 44.892 45.100 -0.000 0.000 0.853 274 G HN 0.075 nan 8.290 nan 0.000 0.582 275 I N 1.192 121.766 120.570 0.007 0.000 2.367 275 I HA -0.227 3.951 4.170 0.013 0.000 0.256 275 I C 2.399 178.520 176.117 0.007 0.000 1.132 275 I CA 2.632 63.938 61.300 0.010 0.000 1.397 275 I CB 0.009 38.014 38.000 0.009 0.000 1.074 275 I HN 0.728 nan 8.210 nan 0.000 0.435 276 S N -0.302 115.399 115.700 0.003 0.000 2.354 276 S HA -0.142 4.336 4.470 0.013 0.000 0.200 276 S C 1.921 176.521 174.600 -0.001 0.000 1.055 276 S CA 1.557 59.757 58.200 -0.000 0.000 1.077 276 S CB -0.550 62.648 63.200 -0.003 0.000 0.992 276 S HN 0.291 nan 8.310 nan 0.000 0.423 277 V N 2.853 122.763 119.914 -0.006 0.000 2.311 277 V HA -0.295 3.833 4.120 0.013 0.000 0.256 277 V C 2.793 178.882 176.094 -0.008 0.000 1.077 277 V CA 2.265 64.558 62.300 -0.011 0.000 1.067 277 V CB -1.590 30.222 31.823 -0.018 0.000 0.659 277 V HN 0.673 nan 8.190 nan 0.000 0.451 278 A N -1.105 121.714 122.820 -0.001 0.000 1.828 278 A HA -0.327 4.001 4.320 0.013 0.000 0.215 278 A C 2.231 179.830 177.584 0.025 0.000 1.203 278 A CA 2.185 54.229 52.037 0.010 0.000 0.614 278 A CB -0.765 18.247 19.000 0.021 0.000 0.844 278 A HN 0.561 nan 8.150 nan 0.000 0.445 279 Q N -0.814 119.001 119.800 0.026 0.000 2.197 279 Q HA -0.245 4.103 4.340 0.013 0.000 0.207 279 Q C 2.282 178.299 176.000 0.029 0.000 0.984 279 Q CA 1.940 57.761 55.803 0.031 0.000 0.869 279 Q CB -0.094 28.655 28.738 0.019 0.000 0.906 279 Q HN 0.672 nan 8.270 nan 0.000 0.426 280 R N 0.455 120.964 120.500 0.016 0.000 2.055 280 R HA -0.088 4.260 4.340 0.013 0.000 0.226 280 R C 2.362 178.671 176.300 0.015 0.000 1.135 280 R CA 1.439 57.545 56.100 0.010 0.000 0.959 280 R CB -0.400 29.898 30.300 -0.004 0.000 0.854 280 R HN 0.478 nan 8.270 nan 0.000 0.431 281 I N -1.189 119.385 120.570 0.006 0.000 2.756 281 I HA -0.106 4.072 4.170 0.013 0.000 0.262 281 I C 2.143 178.270 176.117 0.015 0.000 1.225 281 I CA 1.197 62.494 61.300 -0.005 0.000 1.472 281 I CB -0.321 37.662 38.000 -0.028 0.000 1.094 281 I HN 0.305 nan 8.210 nan 0.000 0.454 282 Q N 1.643 121.478 119.800 0.058 0.000 2.187 282 Q HA -0.100 4.248 4.340 0.013 0.000 0.199 282 Q C 2.107 178.263 176.000 0.261 0.000 0.957 282 Q CA 0.998 56.878 55.803 0.128 0.000 0.857 282 Q CB 0.168 29.005 28.738 0.166 0.000 0.929 282 Q HN 0.537 nan 8.270 nan 0.000 0.453 283 K N 0.075 120.583 120.400 0.180 0.000 2.097 283 K HA -0.088 4.239 4.320 0.013 0.000 0.205 283 K C 2.052 178.765 176.600 0.187 0.000 1.050 283 K CA 0.840 57.243 56.287 0.193 0.000 0.938 283 K CB 0.002 32.543 32.500 0.068 0.000 0.718 283 K HN 0.232 nan 8.250 nan 0.000 0.442 284 L N 1.130 122.402 121.223 0.083 0.000 2.012 284 L HA -0.225 4.123 4.340 0.013 0.000 0.210 284 L C 2.510 179.370 176.870 -0.016 0.000 1.073 284 L CA 1.608 56.460 54.840 0.021 0.000 0.748 284 L CB -0.699 41.349 42.059 -0.018 0.000 0.891 284 L HN 0.289 nan 8.230 nan 0.000 0.431 285 S N -0.773 114.886 115.700 -0.069 0.000 2.493 285 S HA -0.167 4.311 4.470 0.013 0.000 0.243 285 S C 1.410 175.777 174.600 -0.387 0.000 0.991 285 S CA 1.090 59.135 58.200 -0.257 0.000 0.957 285 S CB -0.611 62.376 63.200 -0.355 0.000 0.756 285 S HN 0.395 nan 8.310 nan 0.000 0.521 286 F N 1.084 120.985 119.950 -0.081 0.000 2.695 286 F HA 0.443 4.978 4.527 0.013 0.000 0.303 286 F C 1.916 177.669 175.800 -0.077 0.000 1.091 286 F CA 0.095 58.049 58.000 -0.077 0.000 1.300 286 F CB 0.477 39.454 39.000 -0.037 0.000 1.071 286 F HN 0.377 nan 8.300 nan 0.000 0.578 287 G N 0.649 109.489 108.800 0.066 0.000 2.157 287 G HA2 -0.247 3.721 3.960 0.013 0.000 0.239 287 G HA3 -0.247 3.721 3.960 0.013 0.000 0.239 287 G C -0.040 174.880 174.900 0.033 0.000 0.982 287 G CA -0.441 44.670 45.100 0.018 0.000 0.650 287 G HN 0.367 nan 8.290 nan 0.000 0.527 288 E N 0.634 120.873 120.200 0.066 0.000 2.200 288 E HA 0.513 4.871 4.350 0.013 0.000 0.283 288 E C -0.909 175.698 176.600 0.011 0.000 1.015 288 E CA -0.382 56.039 56.400 0.035 0.000 0.819 288 E CB 1.317 31.039 29.700 0.037 0.000 1.081 288 E HN 0.258 nan 8.360 nan 0.000 0.397 289 D N 2.590 122.983 120.400 -0.011 0.000 2.470 289 D HA 0.059 4.707 4.640 0.013 0.000 0.233 289 D C -0.324 175.953 176.300 -0.038 0.000 1.372 289 D CA -0.594 53.388 54.000 -0.031 0.000 0.994 289 D CB 0.467 41.237 40.800 -0.049 0.000 1.377 289 D HN 0.357 nan 8.370 nan 0.000 0.586 290 N N 1.615 120.293 118.700 -0.035 0.000 2.336 290 N HA 0.026 4.774 4.740 0.013 0.000 0.189 290 N C 0.097 175.579 175.510 -0.047 0.000 1.113 290 N CA -0.180 52.849 53.050 -0.035 0.000 0.858 290 N CB 0.166 38.638 38.487 -0.026 0.000 0.970 290 N HN 0.261 nan 8.380 nan 0.000 0.471 291 S N 1.145 116.806 115.700 -0.064 0.000 2.558 291 S HA 0.143 4.621 4.470 0.013 0.000 0.293 291 S C -1.925 172.620 174.600 -0.092 0.000 1.292 291 S CA -1.001 57.151 58.200 -0.079 0.000 1.063 291 S CB 0.350 63.488 63.200 -0.103 0.000 0.831 291 S HN 0.254 nan 8.310 nan 0.000 0.499 292 P HA 0.300 nan 4.420 nan 0.000 0.278 292 P C -0.852 176.394 177.300 -0.091 0.000 1.266 292 P CA -0.782 62.279 63.100 -0.065 0.000 0.807 292 P CB 0.655 32.332 31.700 -0.038 0.000 1.094 293 V N 2.515 122.392 119.914 -0.061 0.000 2.385 293 V HA 0.110 4.238 4.120 0.013 0.000 0.269 293 V C 0.703 176.787 176.094 -0.016 0.000 1.043 293 V CA -0.460 61.810 62.300 -0.050 0.000 0.906 293 V CB 0.149 31.979 31.823 0.012 0.000 0.995 293 V HN 0.329 nan 8.190 nan 0.000 0.467 294 I N 5.356 125.915 120.570 -0.018 0.000 2.428 294 I HA 0.240 4.418 4.170 0.013 0.000 0.289 294 I C 0.220 176.354 176.117 0.029 0.000 1.019 294 I CA -0.534 60.768 61.300 0.003 0.000 1.351 294 I CB 1.293 39.293 38.000 -0.000 0.000 1.412 294 I HN 0.495 nan 8.210 nan 0.000 0.513 295 L N 5.708 126.950 121.223 0.031 0.000 2.407 295 L HA 0.084 4.432 4.340 0.013 0.000 0.282 295 L C 1.443 178.341 176.870 0.046 0.000 1.110 295 L CA 0.209 55.074 54.840 0.042 0.000 0.863 295 L CB 0.640 42.721 42.059 0.037 0.000 1.207 295 L HN 0.697 nan 8.230 nan 0.000 0.454 296 S N 3.481 119.215 115.700 0.057 0.000 2.353 296 S HA -0.036 4.442 4.470 0.013 0.000 0.222 296 S C 1.185 175.826 174.600 0.068 0.000 1.035 296 S CA 0.945 59.183 58.200 0.063 0.000 1.025 296 S CB -0.446 62.797 63.200 0.072 0.000 0.902 296 S HN 1.146 nan 8.310 nan 0.000 0.440 297 G N 1.382 110.227 108.800 0.075 0.000 2.575 297 G HA2 -0.244 3.724 3.960 0.013 0.000 0.267 297 G HA3 -0.244 3.724 3.960 0.013 0.000 0.267 297 G C -2.722 172.224 174.900 0.077 0.000 1.264 297 G CA -0.387 44.753 45.100 0.067 0.000 0.935 297 G HN 0.410 nan 8.290 nan 0.000 0.568 298 P HA 0.401 nan 4.420 nan 0.000 0.272 298 P C -2.088 175.209 177.300 -0.006 0.000 1.223 298 P CA -0.715 62.380 63.100 -0.009 0.000 0.784 298 P CB 0.251 31.952 31.700 0.001 0.000 0.923 299 P HA -0.011 nan 4.420 nan 0.000 0.266 299 P C 0.515 177.770 177.300 -0.075 0.000 1.193 299 P CA 0.259 63.272 63.100 -0.144 0.000 0.770 299 P CB 0.384 31.784 31.700 -0.501 0.000 0.836 300 Q N 0.127 119.912 119.800 -0.024 0.000 2.392 300 Q HA 0.111 4.459 4.340 0.013 0.000 0.203 300 Q C 0.284 176.338 176.000 0.090 0.000 0.917 300 Q CA 0.623 56.452 55.803 0.044 0.000 0.939 300 Q CB 0.099 28.863 28.738 0.044 0.000 1.063 300 Q HN 0.656 nan 8.270 nan 0.000 0.516 301 S N -1.075 114.639 115.700 0.024 0.000 2.578 301 S HA 0.671 5.149 4.470 0.013 0.000 0.272 301 S C -1.222 173.386 174.600 0.012 0.000 1.145 301 S CA -0.907 57.395 58.200 0.170 0.000 0.835 301 S CB 0.791 64.079 63.200 0.146 0.000 1.104 301 S HN -0.025 nan 8.310 nan 0.000 0.458 302 F N 1.544 121.578 119.950 0.141 0.000 2.529 302 F HA 0.836 5.371 4.527 0.014 0.000 0.320 302 F C 0.397 176.298 175.800 0.169 0.000 1.118 302 F CA -0.288 57.791 58.000 0.132 0.000 0.915 302 F CB 2.309 41.353 39.000 0.073 0.000 1.161 302 F HN 0.981 nan 8.300 nan 0.000 0.445 303 S N 1.981 117.855 115.700 0.289 0.000 2.537 303 S HA 0.701 5.179 4.470 0.013 0.000 0.270 303 S C -1.565 173.136 174.600 0.168 0.000 1.142 303 S CA -0.903 57.434 58.200 0.229 0.000 0.870 303 S CB 2.485 65.786 63.200 0.167 0.000 1.112 303 S HN 0.536 nan 8.310 nan 0.000 0.466 304 E N 0.937 121.221 120.200 0.141 0.000 2.263 304 E HA 0.587 4.945 4.350 0.013 0.000 0.264 304 E C -0.847 175.790 176.600 0.062 0.000 0.923 304 E CA -0.645 55.814 56.400 0.097 0.000 0.802 304 E CB 2.489 32.244 29.700 0.091 0.000 1.228 304 E HN 0.781 nan 8.360 nan 0.000 0.417 305 E N 0.342 120.561 120.200 0.032 0.000 2.433 305 E HA 0.383 4.741 4.350 0.013 0.000 0.273 305 E C -1.869 174.713 176.600 -0.030 0.000 0.950 305 E CA -0.592 55.802 56.400 -0.010 0.000 0.796 305 E CB 1.949 31.636 29.700 -0.022 0.000 1.330 305 E HN 0.282 nan 8.360 nan 0.000 0.455 306 D N 0.405 120.746 120.400 -0.098 0.000 2.614 306 D HA 0.181 4.829 4.640 0.013 0.000 0.203 306 D C -1.888 174.185 176.300 -0.379 0.000 1.312 306 D CA -0.197 53.724 54.000 -0.131 0.000 0.889 306 D CB 1.646 42.440 40.800 -0.010 0.000 1.615 306 D HN 0.240 nan 8.370 nan 0.000 0.567 307 S N 2.544 118.065 115.700 -0.298 0.000 2.509 307 S HA 0.902 5.380 4.470 0.013 0.000 0.297 307 S C -1.196 173.250 174.600 -0.257 0.000 1.118 307 S CA -0.527 57.440 58.200 -0.389 0.000 1.074 307 S CB 0.241 63.338 63.200 -0.172 0.000 1.038 307 S HN 0.338 nan 8.310 nan 0.000 0.498 308 F N 1.960 121.930 119.950 0.033 0.000 2.650 308 F HA 0.451 4.987 4.527 0.014 0.000 0.310 308 F C -0.368 175.458 175.800 0.043 0.000 1.112 308 F CA -1.743 56.280 58.000 0.038 0.000 0.986 308 F CB 0.420 39.436 39.000 0.027 0.000 1.285 308 F HN 0.418 nan 8.300 nan 0.000 0.440 309 K N 2.376 122.954 120.400 0.296 0.000 1.893 309 K HA -0.140 4.188 4.320 0.013 0.000 0.231 309 K C -0.072 176.645 176.600 0.194 0.000 1.196 309 K CA 0.512 56.913 56.287 0.189 0.000 1.339 309 K CB -0.903 31.670 32.500 0.122 0.000 0.907 309 K HN 0.878 nan 8.250 nan 0.000 0.351 310 K N -0.302 120.229 120.400 0.218 0.000 3.421 310 K HA -0.233 4.095 4.320 0.013 0.000 0.268 310 K C 0.053 176.746 176.600 0.156 0.000 0.840 310 K CA 0.852 57.255 56.287 0.193 0.000 0.627 310 K CB -1.535 31.030 32.500 0.110 0.000 1.561 310 K HN 0.682 nan 8.250 nan 0.000 0.458 311 C N 1.484 120.888 119.300 0.172 0.000 2.494 311 C HA 0.420 4.888 4.460 0.013 0.000 0.424 311 C C -0.204 174.623 174.990 -0.271 0.000 1.188 311 C CA -0.216 58.755 59.018 -0.078 0.000 1.620 311 C CB -0.538 27.105 27.740 -0.161 0.000 1.706 311 C HN 0.459 nan 8.230 nan 0.000 0.543 312 S N 0.861 116.528 115.700 -0.055 0.000 2.689 312 S HA 0.301 4.779 4.470 0.013 0.000 0.274 312 S C 0.692 175.324 174.600 0.052 0.000 1.176 312 S CA 0.036 58.220 58.200 -0.027 0.000 1.014 312 S CB 1.237 64.510 63.200 0.123 0.000 1.071 312 S HN 0.850 nan 8.310 nan 0.000 0.478 313 S N 3.114 118.835 115.700 0.036 0.000 2.603 313 S HA 0.127 4.605 4.470 0.013 0.000 0.229 313 S C 0.611 175.255 174.600 0.073 0.000 0.972 313 S CA 1.026 59.253 58.200 0.045 0.000 0.935 313 S CB -0.458 62.756 63.200 0.023 0.000 0.769 313 S HN 0.859 nan 8.310 nan 0.000 0.536 314 E N -2.346 117.939 120.200 0.142 0.000 4.217 314 E HA -0.123 4.235 4.350 0.013 0.000 0.365 314 E C -0.131 176.554 176.600 0.142 0.000 0.647 314 E CA 1.078 57.582 56.400 0.174 0.000 1.399 314 E CB -1.874 27.861 29.700 0.058 0.000 1.766 314 E HN 1.106 nan 8.360 nan 0.000 0.394 315 V N -3.338 116.671 119.914 0.158 0.000 3.278 315 V HA 0.721 4.849 4.120 0.013 0.000 0.288 315 V C 1.047 177.219 176.094 0.130 0.000 1.514 315 V CA 0.653 63.029 62.300 0.127 0.000 1.051 315 V CB 1.236 33.050 31.823 -0.015 0.000 1.163 315 V HN 0.356 nan 8.190 nan 0.000 0.458 316 E N 0.147 120.424 120.200 0.128 0.000 4.976 316 E HA -0.164 4.194 4.350 0.013 0.000 0.222 316 E C 1.759 178.404 176.600 0.074 0.000 0.944 316 E CA 2.539 58.987 56.400 0.080 0.000 1.778 316 E CB -2.145 27.578 29.700 0.038 0.000 1.790 316 E HN 2.907 nan 8.360 nan 0.000 0.404 317 A N 0.917 123.791 122.820 0.089 0.000 2.268 317 A HA 0.333 4.661 4.320 0.013 0.000 0.221 317 A C 1.687 179.296 177.584 0.041 0.000 1.287 317 A CA 1.403 53.455 52.037 0.025 0.000 0.902 317 A CB -0.469 18.530 19.000 -0.002 0.000 0.877 317 A HN 0.804 nan 8.150 nan 0.000 0.487 318 K N -1.000 119.452 120.400 0.087 0.000 2.372 318 K HA 0.103 4.431 4.320 0.013 0.000 0.200 318 K C 0.606 177.227 176.600 0.034 0.000 1.022 318 K CA 0.273 56.584 56.287 0.039 0.000 1.125 318 K CB -0.179 32.411 32.500 0.150 0.000 0.855 318 K HN 0.233 nan 8.250 nan 0.000 0.524 319 N N 1.942 120.661 118.700 0.031 0.000 2.409 319 N HA -0.063 4.685 4.740 0.013 0.000 0.179 319 N C 1.336 176.859 175.510 0.022 0.000 1.032 319 N CA 0.775 53.839 53.050 0.024 0.000 0.898 319 N CB 0.243 38.738 38.487 0.014 0.000 0.971 319 N HN 0.040 nan 8.380 nan 0.000 0.441 320 K N 0.548 120.961 120.400 0.021 0.000 2.057 320 K HA 0.007 4.335 4.320 0.013 0.000 0.206 320 K C 1.889 178.520 176.600 0.052 0.000 1.050 320 K CA 0.738 57.057 56.287 0.052 0.000 0.935 320 K CB -0.419 32.145 32.500 0.106 0.000 0.715 320 K HN 0.338 nan 8.250 nan 0.000 0.439 321 I N 1.567 122.149 120.570 0.020 0.000 2.286 321 I HA -0.252 3.926 4.170 0.013 0.000 0.248 321 I C 2.069 178.205 176.117 0.032 0.000 1.115 321 I CA 1.250 62.552 61.300 0.004 0.000 1.392 321 I CB -0.308 37.656 38.000 -0.060 0.000 1.065 321 I HN 0.256 nan 8.210 nan 0.000 0.418 322 E N 0.576 120.796 120.200 0.033 0.000 2.110 322 E HA -0.234 4.124 4.350 0.013 0.000 0.193 322 E C 1.990 178.615 176.600 0.041 0.000 0.988 322 E CA 0.940 57.364 56.400 0.040 0.000 0.804 322 E CB -0.114 29.607 29.700 0.034 0.000 0.745 322 E HN 0.532 nan 8.360 nan 0.000 0.458 323 E N 0.900 121.124 120.200 0.040 0.000 2.031 323 E HA -0.186 4.172 4.350 0.013 0.000 0.193 323 E C 2.326 178.953 176.600 0.045 0.000 0.994 323 E CA 0.845 57.268 56.400 0.039 0.000 0.800 323 E CB -0.107 29.620 29.700 0.045 0.000 0.752 323 E HN 0.219 nan 8.360 nan 0.000 0.447 324 L N 0.473 121.730 121.223 0.057 0.000 1.990 324 L HA -0.277 4.071 4.340 0.013 0.000 0.213 324 L C 2.585 179.504 176.870 0.081 0.000 1.072 324 L CA 0.929 55.811 54.840 0.071 0.000 0.755 324 L CB -0.664 41.443 42.059 0.080 0.000 0.889 324 L HN 0.179 nan 8.230 nan 0.000 0.432 325 L N 0.086 121.369 121.223 0.101 0.000 2.081 325 L HA -0.231 4.117 4.340 0.013 0.000 0.212 325 L C 2.813 179.702 176.870 0.031 0.000 1.080 325 L CA 2.037 56.947 54.840 0.117 0.000 0.754 325 L CB -1.404 40.737 42.059 0.135 0.000 0.893 325 L HN 0.241 nan 8.230 nan 0.000 0.433 326 A N -0.944 121.891 122.820 0.025 0.000 1.852 326 A HA -0.304 4.024 4.320 0.013 0.000 0.217 326 A C 2.525 180.094 177.584 -0.025 0.000 1.215 326 A CA 2.711 54.748 52.037 0.000 0.000 0.641 326 A CB -1.169 17.835 19.000 0.007 0.000 0.838 326 A HN 0.445 nan 8.150 nan 0.000 0.450 327 S N -0.229 115.463 115.700 -0.013 0.000 2.348 327 S HA -0.112 4.366 4.470 0.013 0.000 0.221 327 S C 1.900 176.464 174.600 -0.059 0.000 1.033 327 S CA 1.464 59.650 58.200 -0.023 0.000 1.010 327 S CB -0.641 62.561 63.200 0.003 0.000 0.891 327 S HN 0.450 nan 8.310 nan 0.000 0.442 328 L N 0.728 121.914 121.223 -0.063 0.000 2.021 328 L HA -0.219 4.129 4.340 0.013 0.000 0.215 328 L C 2.306 178.943 176.870 -0.388 0.000 1.074 328 L CA 1.107 55.839 54.840 -0.180 0.000 0.760 328 L CB -0.666 41.311 42.059 -0.137 0.000 0.889 328 L HN 0.264 nan 8.230 nan 0.000 0.433 329 L N -0.188 120.833 121.223 -0.336 0.000 2.079 329 L HA -0.244 4.104 4.340 0.013 0.000 0.210 329 L C 2.362 179.090 176.870 -0.237 0.000 1.081 329 L CA 1.620 56.262 54.840 -0.330 0.000 0.752 329 L CB -0.997 40.963 42.059 -0.165 0.000 0.896 329 L HN 0.359 nan 8.230 nan 0.000 0.433 330 N N -0.404 118.202 118.700 -0.156 0.000 2.331 330 N HA -0.131 4.617 4.740 0.013 0.000 0.180 330 N C 1.941 177.384 175.510 -0.112 0.000 1.019 330 N CA 0.901 53.886 53.050 -0.109 0.000 0.881 330 N CB 0.218 38.665 38.487 -0.067 0.000 0.972 330 N HN 0.356 nan 8.380 nan 0.000 0.435 331 R N 0.032 120.455 120.500 -0.128 0.000 2.052 331 R HA 0.056 4.404 4.340 0.013 0.000 0.224 331 R C 2.216 178.388 176.300 -0.214 0.000 1.149 331 R CA 0.771 56.831 56.100 -0.066 0.000 0.962 331 R CB -0.721 29.618 30.300 0.066 0.000 0.856 331 R HN 0.008 nan 8.270 nan 0.000 0.433 332 V N 1.579 121.185 119.914 -0.512 0.000 2.439 332 V HA -0.357 3.771 4.120 0.013 0.000 0.253 332 V C 2.603 178.418 176.094 -0.464 0.000 1.074 332 V CA 1.801 63.592 62.300 -0.847 0.000 1.076 332 V CB -0.610 30.676 31.823 -0.894 0.000 0.664 332 V HN 0.533 nan 8.190 nan 0.000 0.461 333 C N -0.393 118.728 119.300 -0.299 0.000 3.440 333 C HA -0.158 4.310 4.460 0.013 0.000 0.294 333 C C 2.865 177.779 174.990 -0.126 0.000 1.261 333 C CA 1.375 60.287 59.018 -0.177 0.000 1.783 333 C CB -1.002 26.657 27.740 -0.135 0.000 2.126 333 C HN 0.602 nan 8.230 nan 0.000 0.460 334 Q N 0.559 120.303 119.800 -0.093 0.000 2.167 334 Q HA -0.358 3.990 4.340 0.013 0.000 0.218 334 Q C 1.601 177.575 176.000 -0.043 0.000 1.033 334 Q CA 2.908 58.678 55.803 -0.056 0.000 0.918 334 Q CB -1.281 27.434 28.738 -0.038 0.000 1.019 334 Q HN 0.894 nan 8.270 nan 0.000 0.417 335 D N -1.613 118.768 120.400 -0.032 0.000 2.154 335 D HA -0.210 4.438 4.640 0.013 0.000 0.190 335 D C 1.438 177.729 176.300 -0.015 0.000 1.003 335 D CA 3.356 57.363 54.000 0.011 0.000 0.849 335 D CB -0.319 40.537 40.800 0.093 0.000 0.942 335 D HN 0.484 nan 8.370 nan 0.000 0.446 336 G N -1.241 107.533 108.800 -0.043 0.000 2.981 336 G HA2 -0.236 3.732 3.960 0.013 0.000 0.199 336 G HA3 -0.236 3.732 3.960 0.013 0.000 0.199 336 G C 0.186 175.066 174.900 -0.033 0.000 1.586 336 G CA -0.022 45.059 45.100 -0.032 0.000 1.162 336 G HN 0.482 nan 8.290 nan 0.000 0.538 337 R N 1.428 121.916 120.500 -0.021 0.000 2.863 337 R HA 0.561 4.909 4.340 0.013 0.000 0.273 337 R C 0.386 176.658 176.300 -0.046 0.000 1.057 337 R CA 0.983 57.072 56.100 -0.019 0.000 1.191 337 R CB 0.105 30.409 30.300 0.006 0.000 1.104 337 R HN 0.790 nan 8.270 nan 0.000 0.519 338 K N 2.031 122.422 120.400 -0.014 0.000 2.324 338 K HA 0.439 4.767 4.320 0.013 0.000 0.253 338 K C -2.683 173.958 176.600 0.070 0.000 0.932 338 K CA -2.090 54.216 56.287 0.032 0.000 0.799 338 K CB 1.220 33.790 32.500 0.116 0.000 1.154 338 K HN 0.562 nan 8.250 nan 0.000 0.425 339 P HA 0.343 nan 4.420 nan 0.000 0.282 339 P C -0.714 176.808 177.300 0.371 0.000 1.249 339 P CA -0.072 63.139 63.100 0.185 0.000 0.806 339 P CB 0.627 32.480 31.700 0.256 0.000 0.984 340 H N -0.192 118.912 119.070 0.056 0.000 2.475 340 H HA 0.319 4.883 4.556 0.013 0.000 0.276 340 H C -0.415 174.918 175.328 0.008 0.000 1.126 340 H CA -0.335 55.731 56.048 0.030 0.000 1.023 340 H CB 0.757 30.535 29.762 0.027 0.000 1.669 340 H HN 0.362 nan 8.280 nan 0.000 0.573 341 T N 0.788 115.402 114.554 0.101 0.000 3.087 341 T HA 0.206 4.564 4.350 0.013 0.000 0.351 341 T C -1.160 173.475 174.700 -0.109 0.000 1.520 341 T CA -0.501 61.603 62.100 0.007 0.000 1.111 341 T CB 2.680 71.567 68.868 0.031 0.000 1.353 341 T HN -0.021 nan 8.240 nan 0.000 0.481 342 V N 1.998 121.804 119.914 -0.180 0.000 3.074 342 V HA 0.954 5.082 4.120 0.013 0.000 0.314 342 V C -0.881 175.101 176.094 -0.186 0.000 1.117 342 V CA -0.759 61.335 62.300 -0.344 0.000 1.014 342 V CB 2.259 33.801 31.823 -0.467 0.000 1.057 342 V HN 0.894 nan 8.190 nan 0.000 0.438 343 R N 2.435 122.827 120.500 -0.180 0.000 2.716 343 R HA 0.716 5.064 4.340 0.013 0.000 0.271 343 R C -2.562 173.698 176.300 -0.066 0.000 1.028 343 R CA -0.595 55.455 56.100 -0.083 0.000 0.883 343 R CB 1.907 32.183 30.300 -0.039 0.000 1.250 343 R HN 0.546 nan 8.270 nan 0.000 0.465 344 L N 2.789 123.990 121.223 -0.036 0.000 2.431 344 L HA 0.604 4.952 4.340 0.013 0.000 0.266 344 L C -0.833 176.026 176.870 -0.018 0.000 0.978 344 L CA -0.322 54.498 54.840 -0.034 0.000 0.822 344 L CB 2.232 44.265 42.059 -0.042 0.000 1.310 344 L HN 0.502 nan 8.230 nan 0.000 0.409 345 I N 3.695 124.250 120.570 -0.024 0.000 2.785 345 I HA 0.696 4.874 4.170 0.013 0.000 0.302 345 I C -0.527 175.573 176.117 -0.027 0.000 1.069 345 I CA -0.813 60.477 61.300 -0.015 0.000 1.045 345 I CB 2.252 40.245 38.000 -0.012 0.000 1.236 345 I HN 0.600 nan 8.210 nan 0.000 0.429 346 I N 0.958 121.521 120.570 -0.012 0.000 3.352 346 I HA 0.699 4.877 4.170 0.013 0.000 0.316 346 I C -1.219 174.896 176.117 -0.003 0.000 1.214 346 I CA -0.932 60.362 61.300 -0.010 0.000 0.934 346 I CB 2.579 40.595 38.000 0.026 0.000 1.310 346 I HN 0.636 nan 8.210 nan 0.000 0.475 347 R N 1.119 121.620 120.500 0.002 0.000 2.855 347 R HA 0.713 5.061 4.340 0.013 0.000 0.266 347 R C -1.607 174.713 176.300 0.034 0.000 1.034 347 R CA -0.938 55.166 56.100 0.007 0.000 0.944 347 R CB 2.490 32.777 30.300 -0.021 0.000 1.219 347 R HN 0.847 nan 8.270 nan 0.000 0.474 348 R N 0.800 121.320 120.500 0.034 0.000 2.515 348 R HA 0.279 4.627 4.340 0.013 0.000 0.291 348 R C -0.933 175.390 176.300 0.038 0.000 1.046 348 R CA -0.408 55.719 56.100 0.045 0.000 0.914 348 R CB 1.534 31.861 30.300 0.045 0.000 1.191 348 R HN 0.623 nan 8.270 nan 0.000 0.435 349 Y N 0.652 120.979 120.300 0.045 0.000 2.336 349 Y HA 0.601 5.159 4.550 0.013 0.000 0.331 349 Y C 0.937 176.856 175.900 0.032 0.000 1.211 349 Y CA 0.380 58.503 58.100 0.038 0.000 1.346 349 Y CB 0.709 39.197 38.460 0.046 0.000 1.271 349 Y HN 0.999 nan 8.280 nan 0.000 0.538 350 S N -0.239 115.476 115.700 0.025 0.000 7.065 350 S HA 0.518 4.996 4.470 0.013 0.000 0.081 350 S C 1.208 175.817 174.600 0.016 0.000 1.518 350 S CA 0.886 59.098 58.200 0.020 0.000 0.926 350 S CB -0.974 62.238 63.200 0.020 0.000 1.180 350 S HN 2.210 nan 8.310 nan 0.000 0.546 351 S N 0.162 115.871 115.700 0.015 0.000 2.337 351 S HA 0.684 5.162 4.470 0.013 0.000 0.258 351 S C 0.714 175.321 174.600 0.012 0.000 1.178 351 S CA 1.098 59.305 58.200 0.012 0.000 1.023 351 S CB -0.598 62.609 63.200 0.012 0.000 1.136 351 S HN 1.793 nan 8.310 nan 0.000 0.458 352 E N 0.020 120.226 120.200 0.011 0.000 2.427 352 E HA 0.521 4.879 4.350 0.013 0.000 0.259 352 E C 0.017 176.625 176.600 0.014 0.000 1.267 352 E CA -0.424 55.982 56.400 0.011 0.000 1.425 352 E CB -1.134 28.571 29.700 0.009 0.000 1.482 352 E HN 0.907 nan 8.360 nan 0.000 0.460 353 K N 0.216 120.625 120.400 0.015 0.000 2.079 353 K HA 0.376 4.704 4.320 0.013 0.000 0.255 353 K C 1.037 177.647 176.600 0.017 0.000 1.114 353 K CA 0.545 56.842 56.287 0.017 0.000 1.056 353 K CB -1.843 30.667 32.500 0.017 0.000 1.176 353 K HN 1.112 nan 8.250 nan 0.000 0.353 354 H N -0.759 118.324 119.070 0.022 0.000 2.566 354 H HA 0.268 4.832 4.556 0.013 0.000 0.285 354 H C 0.659 176.003 175.328 0.028 0.000 1.041 354 H CA 1.790 57.853 56.048 0.024 0.000 1.207 354 H CB -0.805 28.984 29.762 0.045 0.000 1.353 354 H HN 1.629 nan 8.280 nan 0.000 0.604 355 Y N -2.174 118.140 120.300 0.025 0.000 2.241 355 Y HA 0.526 5.084 4.550 0.013 0.000 0.320 355 Y C 0.182 176.093 175.900 0.019 0.000 1.206 355 Y CA -0.823 57.291 58.100 0.023 0.000 1.370 355 Y CB 0.323 38.803 38.460 0.034 0.000 1.257 355 Y HN 1.016 nan 8.280 nan 0.000 0.403 356 G N 2.811 111.619 108.800 0.013 0.000 2.618 356 G HA2 0.590 4.558 3.960 0.013 0.000 0.289 356 G HA3 0.590 4.558 3.960 0.013 0.000 0.289 356 G C -0.974 173.932 174.900 0.010 0.000 1.493 356 G CA -0.617 44.492 45.100 0.014 0.000 1.133 356 G HN 0.772 nan 8.290 nan 0.000 0.578 357 R N 0.881 121.388 120.500 0.011 0.000 2.837 357 R HA 0.667 5.015 4.340 0.013 0.000 0.271 357 R C -1.043 175.265 176.300 0.014 0.000 0.993 357 R CA -0.856 55.249 56.100 0.008 0.000 0.931 357 R CB 2.834 33.136 30.300 0.003 0.000 1.206 357 R HN 0.515 nan 8.270 nan 0.000 0.474 358 E N 0.611 120.820 120.200 0.016 0.000 2.290 358 E HA 0.335 4.693 4.350 0.013 0.000 0.274 358 E C -1.489 175.123 176.600 0.020 0.000 0.889 358 E CA -0.717 55.696 56.400 0.022 0.000 0.760 358 E CB 2.477 32.197 29.700 0.032 0.000 1.206 358 E HN 0.616 nan 8.360 nan 0.000 0.419 359 S N 2.393 118.105 115.700 0.020 0.000 2.540 359 S HA 0.619 5.097 4.470 0.013 0.000 0.275 359 S C -0.842 173.769 174.600 0.018 0.000 1.123 359 S CA -1.192 57.018 58.200 0.016 0.000 0.907 359 S CB 1.619 64.825 63.200 0.009 0.000 1.081 359 S HN 0.305 nan 8.310 nan 0.000 0.476 360 R N 2.207 122.717 120.500 0.017 0.000 2.272 360 R HA 0.418 4.766 4.340 0.013 0.000 0.323 360 R C -0.326 175.975 176.300 0.001 0.000 1.002 360 R CA -0.321 55.789 56.100 0.017 0.000 0.900 360 R CB 0.867 31.186 30.300 0.032 0.000 1.151 360 R HN 0.853 nan 8.270 nan 0.000 0.507 361 Q N 1.257 121.057 119.800 -0.000 0.000 2.306 361 Q HA 0.465 4.813 4.340 0.013 0.000 0.241 361 Q C -0.696 175.297 176.000 -0.011 0.000 0.948 361 Q CA -0.194 55.603 55.803 -0.009 0.000 0.886 361 Q CB 1.325 30.063 28.738 -0.000 0.000 1.227 361 Q HN 0.732 nan 8.270 nan 0.000 0.457 362 C N 3.580 122.866 119.300 -0.023 0.000 3.247 362 C HA 0.550 5.018 4.460 0.013 0.000 0.375 362 C C -2.940 172.034 174.990 -0.027 0.000 1.102 362 C CA -1.452 57.554 59.018 -0.020 0.000 1.227 362 C CB 1.132 28.859 27.740 -0.022 0.000 1.586 362 C HN 0.689 nan 8.230 nan 0.000 0.544 363 P HA 0.385 nan 4.420 nan 0.000 0.271 363 P C -0.681 176.602 177.300 -0.028 0.000 1.218 363 P CA 0.089 63.182 63.100 -0.011 0.000 0.780 363 P CB 0.398 32.095 31.700 -0.005 0.000 0.901 364 I N 4.497 125.049 120.570 -0.030 0.000 2.304 364 I HA 0.197 4.375 4.170 0.013 0.000 0.291 364 I C -1.916 174.166 176.117 -0.059 0.000 1.018 364 I CA -2.399 58.877 61.300 -0.041 0.000 1.260 364 I CB 1.027 39.016 38.000 -0.018 0.000 1.390 364 I HN 0.168 nan 8.210 nan 0.000 0.475 365 P HA -0.086 nan 4.420 nan 0.000 0.255 365 P C 0.899 178.158 177.300 -0.069 0.000 1.161 365 P CA 0.313 63.385 63.100 -0.047 0.000 0.768 365 P CB 0.464 32.148 31.700 -0.026 0.000 0.746 366 S N 1.949 117.593 115.700 -0.093 0.000 2.380 366 S HA -0.355 4.123 4.470 0.013 0.000 0.229 366 S C 1.965 176.523 174.600 -0.071 0.000 1.043 366 S CA 1.974 60.103 58.200 -0.117 0.000 1.038 366 S CB -1.746 61.393 63.200 -0.101 0.000 0.872 366 S HN 0.673 nan 8.310 nan 0.000 0.456 367 H N 1.544 120.587 119.070 -0.044 0.000 2.293 367 H HA 0.109 4.673 4.556 0.013 0.000 0.300 367 H C 2.804 178.121 175.328 -0.018 0.000 1.082 367 H CA 2.482 58.514 56.048 -0.026 0.000 1.308 367 H CB -1.310 28.442 29.762 -0.018 0.000 1.375 367 H HN 0.681 nan 8.280 nan 0.000 0.495 368 V N -0.258 119.647 119.914 -0.015 0.000 2.568 368 V HA -0.174 3.954 4.120 0.013 0.000 0.253 368 V C 2.403 178.502 176.094 0.007 0.000 1.072 368 V CA 1.974 64.274 62.300 -0.000 0.000 1.084 368 V CB -0.974 30.853 31.823 0.007 0.000 0.676 368 V HN 0.738 nan 8.190 nan 0.000 0.469 369 I N -0.008 120.557 120.570 -0.008 0.000 2.118 369 I HA -0.230 3.948 4.170 0.013 0.000 0.241 369 I C 2.065 178.189 176.117 0.012 0.000 1.070 369 I CA 1.548 62.852 61.300 0.007 0.000 1.327 369 I CB -0.381 37.599 38.000 -0.034 0.000 1.034 369 I HN 0.495 nan 8.210 nan 0.000 0.405 380 M N 1.040 120.655 119.600 0.025 0.000 2.066 380 M HA -0.140 4.348 4.480 0.013 0.000 0.259 380 M C 2.482 178.805 176.300 0.039 0.000 1.074 380 M CA 2.912 58.234 55.300 0.038 0.000 1.114 380 M CB -0.273 32.345 32.600 0.030 0.000 1.306 380 M HN 0.813 nan 8.290 nan 0.000 0.411 381 T N -0.467 114.104 114.554 0.028 0.000 2.442 381 T HA -0.238 4.120 4.350 0.013 0.000 0.237 381 T C -0.837 173.880 174.700 0.029 0.000 1.361 381 T CA 2.036 64.152 62.100 0.026 0.000 1.127 381 T CB -2.833 66.047 68.868 0.019 0.000 0.845 381 T HN 0.220 nan 8.240 nan 0.000 0.433 382 P HA -0.146 nan 4.420 nan 0.000 0.212 382 P C 2.019 179.337 177.300 0.029 0.000 1.174 382 P CA 1.477 64.591 63.100 0.024 0.000 0.934 382 P CB -0.248 31.464 31.700 0.020 0.000 0.791 383 M N -0.932 118.691 119.600 0.039 0.000 2.103 383 M HA -0.187 4.301 4.480 0.013 0.000 0.255 383 M C 2.073 178.399 176.300 0.043 0.000 1.074 383 M CA 1.864 57.192 55.300 0.047 0.000 1.090 383 M CB -1.753 30.902 32.600 0.091 0.000 1.325 383 M HN -0.187 nan 8.290 nan 0.000 0.403 384 V N 0.549 120.493 119.914 0.050 0.000 2.233 384 V HA -0.344 3.784 4.120 0.013 0.000 0.252 384 V C 2.266 178.391 176.094 0.051 0.000 1.063 384 V CA 2.505 64.835 62.300 0.050 0.000 1.032 384 V CB -0.903 30.948 31.823 0.046 0.000 0.645 384 V HN 0.459 nan 8.190 nan 0.000 0.446 385 D N -0.283 120.144 120.400 0.045 0.000 2.178 385 D HA -0.131 4.517 4.640 0.013 0.000 0.202 385 D C 2.226 178.552 176.300 0.044 0.000 0.974 385 D CA 1.611 55.640 54.000 0.048 0.000 0.841 385 D CB 0.041 40.863 40.800 0.035 0.000 0.953 385 D HN 0.427 nan 8.370 nan 0.000 0.478 386 I N 1.063 121.651 120.570 0.030 0.000 2.151 386 I HA -0.241 3.937 4.170 0.013 0.000 0.243 386 I C 2.740 178.871 176.117 0.023 0.000 1.080 386 I CA 1.401 62.711 61.300 0.017 0.000 1.339 386 I CB -1.364 36.636 38.000 -0.001 0.000 1.039 386 I HN 0.115 nan 8.210 nan 0.000 0.409 387 L N -0.710 120.528 121.223 0.025 0.000 2.217 387 L HA -0.165 4.183 4.340 0.013 0.000 0.211 387 L C 2.863 179.795 176.870 0.103 0.000 1.107 387 L CA 0.926 55.784 54.840 0.030 0.000 0.783 387 L CB -0.708 41.353 42.059 0.003 0.000 0.919 387 L HN 0.448 nan 8.230 nan 0.000 0.442 388 M N 0.690 120.366 119.600 0.127 0.000 2.080 388 M HA -0.200 4.288 4.480 0.013 0.000 0.260 388 M C 2.811 179.224 176.300 0.189 0.000 1.068 388 M CA 2.357 57.787 55.300 0.216 0.000 1.109 388 M CB -1.408 31.281 32.600 0.148 0.000 1.342 388 M HN 0.264 nan 8.290 nan 0.000 0.405 389 K N 0.555 121.016 120.400 0.101 0.000 2.148 389 K HA 0.005 4.333 4.320 0.013 0.000 0.204 389 K C 2.034 178.682 176.600 0.081 0.000 1.050 389 K CA 1.229 57.554 56.287 0.063 0.000 0.942 389 K CB -1.391 31.130 32.500 0.036 0.000 0.724 389 K HN 0.500 nan 8.250 nan 0.000 0.446 390 L N -0.953 120.328 121.223 0.096 0.000 2.201 390 L HA 0.054 4.402 4.340 0.013 0.000 0.212 390 L C 2.514 179.488 176.870 0.175 0.000 1.105 390 L CA 0.988 55.883 54.840 0.092 0.000 0.775 390 L CB -0.329 41.762 42.059 0.053 0.000 0.913 390 L HN 0.515 nan 8.230 nan 0.000 0.440 391 F N 1.208 121.162 119.950 0.007 0.000 2.039 391 F HA -0.262 4.273 4.527 0.014 0.000 0.294 391 F C 2.757 178.566 175.800 0.014 0.000 1.130 391 F CA 1.089 59.098 58.000 0.015 0.000 1.189 391 F CB 0.090 39.102 39.000 0.019 0.000 0.983 391 F HN -0.109 nan 8.300 nan 0.000 0.471 392 R N 0.736 121.236 120.500 0.000 0.000 2.103 392 R HA -0.254 4.094 4.340 0.013 0.000 0.242 392 R C 1.983 178.263 176.300 -0.034 0.000 1.142 392 R CA 1.634 57.642 56.100 -0.154 0.000 0.960 392 R CB -0.977 29.243 30.300 -0.134 0.000 0.858 392 R HN 0.331 nan 8.270 nan 0.000 0.439 393 N N 0.483 119.197 118.700 0.023 0.000 2.405 393 N HA -0.159 4.589 4.740 0.013 0.000 0.189 393 N C 0.128 175.663 175.510 0.041 0.000 1.021 393 N CA 0.982 54.048 53.050 0.027 0.000 0.891 393 N CB 0.183 38.692 38.487 0.036 0.000 0.955 393 N HN 0.213 nan 8.380 nan 0.000 0.443 405 L N 1.758 122.794 121.223 -0.313 0.000 2.342 405 L HA 0.990 5.338 4.340 0.013 0.000 0.271 405 L C -0.674 176.021 176.870 -0.293 0.000 1.008 405 L CA -1.341 53.222 54.840 -0.462 0.000 0.818 405 L CB 1.281 43.181 42.059 -0.266 0.000 1.296 405 L HN 0.452 nan 8.230 nan 0.000 0.427 406 L N 2.623 123.667 121.223 -0.298 0.000 2.436 406 L HA 0.837 5.185 4.340 0.013 0.000 0.268 406 L C -0.092 176.727 176.870 -0.084 0.000 0.974 406 L CA -0.793 53.972 54.840 -0.125 0.000 0.826 406 L CB 2.171 44.214 42.059 -0.026 0.000 1.291 406 L HN 0.937 nan 8.230 nan 0.000 0.406 407 S N 1.774 117.443 115.700 -0.052 0.000 2.546 407 S HA 0.759 5.237 4.470 0.013 0.000 0.272 407 S C -1.060 173.545 174.600 0.007 0.000 1.140 407 S CA -0.737 57.456 58.200 -0.012 0.000 0.920 407 S CB 2.110 65.305 63.200 -0.009 0.000 1.083 407 S HN 0.177 nan 8.310 nan 0.000 0.476 408 V N 1.370 121.315 119.914 0.051 0.000 2.630 408 V HA 0.737 4.865 4.120 0.013 0.000 0.305 408 V C -0.199 175.974 176.094 0.133 0.000 1.046 408 V CA -0.649 61.693 62.300 0.069 0.000 0.934 408 V CB 1.484 33.382 31.823 0.126 0.000 1.003 408 V HN 1.181 nan 8.190 nan 0.000 0.451 409 C N 5.316 124.667 119.300 0.084 0.000 2.516 409 C HA 0.644 5.112 4.460 0.013 0.000 0.338 409 C C -0.982 174.069 174.990 0.101 0.000 1.132 409 C CA -0.754 58.361 59.018 0.162 0.000 1.310 409 C CB 0.011 27.813 27.740 0.104 0.000 1.898 409 C HN 0.687 nan 8.230 nan 0.000 0.452 410 F N 6.201 126.220 119.950 0.116 0.000 2.350 410 F HA 0.515 5.050 4.527 0.013 0.000 0.365 410 F C 1.164 177.059 175.800 0.160 0.000 1.122 410 F CA -0.264 57.791 58.000 0.093 0.000 1.139 410 F CB 0.563 39.571 39.000 0.014 0.000 1.220 410 F HN 0.886 nan 8.300 nan 0.000 0.499 411 C N 1.881 121.302 119.300 0.201 0.000 2.967 411 C HA 0.624 5.092 4.460 0.013 0.000 0.372 411 C C 0.570 175.644 174.990 0.140 0.000 1.455 411 C CA -1.180 57.950 59.018 0.186 0.000 1.638 411 C CB 1.643 29.455 27.740 0.120 0.000 2.096 411 C HN 0.915 nan 8.230 nan 0.000 0.466 412 N N 0.470 119.235 118.700 0.107 0.000 2.663 412 N HA -0.133 4.615 4.740 0.013 0.000 0.263 412 N C -0.882 174.643 175.510 0.024 0.000 1.109 412 N CA 0.224 53.312 53.050 0.063 0.000 0.701 412 N CB -0.452 38.077 38.487 0.069 0.000 0.879 412 N HN 0.688 nan 8.380 nan 0.000 0.550 413 L N 1.123 122.370 121.223 0.040 0.000 2.418 413 L HA 0.441 4.789 4.340 0.013 0.000 0.265 413 L C 0.975 177.777 176.870 -0.112 0.000 1.143 413 L CA 0.553 55.392 54.840 -0.001 0.000 0.809 413 L CB 1.013 43.146 42.059 0.125 0.000 1.124 413 L HN 0.319 nan 8.230 nan 0.000 0.456 414 K N 0.000 120.288 120.400 -0.187 0.000 2.780 414 K HA 0.000 4.328 4.320 0.013 0.000 0.191 414 K CA 0.000 56.173 56.287 -0.190 0.000 0.838 414 K CB 0.000 32.269 32.500 -0.384 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543