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 3fhc_1_A DATA FIRST_RESID 9 DATA SEQUENCE IPEREMKDFQ FRALKKVRIF DSPEELPKER SSLLAVSNKY GLVFAGGASG DATA SEQUENCE LQIFPTKNLL IQNKPGDDPN KIVDKVQGLL VPMKFPIHHL ALSCDNLTLS DATA SEQUENCE ACMMSSEYGS IIAFFDVRTF SNEAXXQKRP FAYHKLLKDA GGMVIDMKWN DATA SEQUENCE PTVPSMVAVC LADGSIAVLQ VTETVKVCAT LPSTVAVTSV CWSPKGKQLA DATA SEQUENCE VGKQNGTVVQ YLPTLQEKKV IPCPPFYESD HPVRVLDVLW IGTYVFAIVY DATA SEQUENCE AAADGTLETS PDVVMALLPK KEEKHPEIFV NFMEPCYGSC TERQHHYYLS DATA SEQUENCE YIEEWDLVLA ASAASTEVSI LARQSDQINW ESWLLEDSSR AELPVTDKSD DATA SEQUENCE DSLPMGVVVD YTNXXXXXXX XXXXXXXAPV LMLLSTDGVL CPFYMIN 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 175.999 176.117 -0.197 0.000 1.063 9 I CA 0.000 61.064 61.300 -0.394 0.000 1.566 9 I CB 0.000 37.868 38.000 -0.221 0.000 1.214 10 P HA 0.447 nan 4.420 nan 0.000 0.304 10 P C -1.002 176.382 177.300 0.141 0.000 1.360 10 P CA -0.169 62.954 63.100 0.038 0.000 0.869 10 P CB 1.298 33.034 31.700 0.060 0.000 0.988 11 E N 2.506 122.785 120.200 0.132 0.000 2.354 11 E HA 0.273 4.620 4.350 -0.005 0.000 0.269 11 E C -0.043 176.658 176.600 0.168 0.000 1.036 11 E CA -0.119 56.386 56.400 0.176 0.000 0.876 11 E CB 1.659 31.441 29.700 0.136 0.000 1.009 11 E HN 0.377 nan 8.360 nan 0.000 0.416 12 R N 1.951 122.582 120.500 0.219 0.000 2.584 12 R HA 0.126 4.463 4.340 -0.005 0.000 0.276 12 R C -0.979 175.389 176.300 0.113 0.000 1.046 12 R CA -0.494 55.700 56.100 0.156 0.000 0.906 12 R CB 1.495 31.893 30.300 0.162 0.000 1.215 12 R HN 0.492 nan 8.270 nan 0.000 0.449 13 E N 3.261 123.484 120.200 0.037 0.000 2.292 13 E HA -0.009 4.338 4.350 -0.005 0.000 0.265 13 E C -0.548 175.985 176.600 -0.111 0.000 1.093 13 E CA 0.087 56.483 56.400 -0.006 0.000 0.922 13 E CB 0.668 30.364 29.700 -0.006 0.000 1.001 13 E HN 0.198 nan 8.360 nan 0.000 0.444 14 M N 4.199 123.699 119.600 -0.167 0.000 2.080 14 M HA 0.121 4.598 4.480 -0.005 0.000 0.350 14 M C -0.376 175.808 176.300 -0.195 0.000 1.173 14 M CA 0.017 55.098 55.300 -0.365 0.000 1.052 14 M CB 0.602 32.776 32.600 -0.709 0.000 1.577 14 M HN 0.162 nan 8.290 nan 0.000 0.455 15 K N 2.501 122.789 120.400 -0.186 0.000 2.399 15 K HA 0.256 4.573 4.320 -0.005 0.000 0.204 15 K C -0.583 175.933 176.600 -0.140 0.000 1.023 15 K CA -0.018 56.199 56.287 -0.118 0.000 1.127 15 K CB 0.540 32.986 32.500 -0.090 0.000 0.856 15 K HN 0.581 nan 8.250 nan 0.000 0.514 16 D N 0.547 120.824 120.400 -0.206 0.000 2.538 16 D HA 0.107 4.744 4.640 -0.005 0.000 0.231 16 D C -1.032 175.157 176.300 -0.186 0.000 1.229 16 D CA -0.053 53.822 54.000 -0.207 0.000 0.828 16 D CB 0.300 40.955 40.800 -0.242 0.000 1.035 16 D HN 0.083 nan 8.370 nan 0.000 0.495 17 F N 1.478 121.247 119.950 -0.302 0.000 2.573 17 F HA 0.318 4.842 4.527 -0.005 0.000 0.316 17 F C -1.356 174.308 175.800 -0.227 0.000 1.148 17 F CA -0.675 57.149 58.000 -0.295 0.000 0.940 17 F CB 1.734 40.569 39.000 -0.276 0.000 1.214 17 F HN -0.383 nan 8.300 nan 0.000 0.448 18 Q N 4.867 124.317 119.800 -0.583 0.000 2.342 18 Q HA 0.462 4.799 4.340 -0.005 0.000 0.267 18 Q C -1.546 174.177 176.000 -0.462 0.000 1.038 18 Q CA -0.481 55.152 55.803 -0.283 0.000 0.832 18 Q CB 2.090 30.725 28.738 -0.171 0.000 1.323 18 Q HN 0.545 nan 8.270 nan 0.000 0.448 19 F N 1.287 121.290 119.950 0.088 0.000 2.368 19 F HA 0.346 4.870 4.527 -0.005 0.000 0.362 19 F C 0.530 176.455 175.800 0.208 0.000 1.137 19 F CA -0.499 57.577 58.000 0.126 0.000 1.161 19 F CB 0.711 39.696 39.000 -0.025 0.000 1.265 19 F HN 0.211 nan 8.300 nan 0.000 0.530 20 R N 2.685 123.413 120.500 0.380 0.000 2.202 20 R HA 0.650 4.987 4.340 -0.005 0.000 0.334 20 R C -0.230 176.307 176.300 0.395 0.000 1.036 20 R CA -0.496 55.812 56.100 0.347 0.000 0.878 20 R CB 0.535 30.994 30.300 0.266 0.000 1.067 20 R HN 0.709 nan 8.270 nan 0.000 0.457 21 A N 4.913 127.929 122.820 0.327 0.000 2.425 21 A HA 0.305 4.622 4.320 -0.005 0.000 0.249 21 A C -0.598 176.911 177.584 -0.126 0.000 1.084 21 A CA -0.297 51.760 52.037 0.034 0.000 0.781 21 A CB 0.374 19.403 19.000 0.049 0.000 1.019 21 A HN 0.645 nan 8.150 nan 0.000 0.490 22 L N 1.308 122.309 121.223 -0.370 0.000 2.331 22 L HA 0.368 4.705 4.340 -0.005 0.000 0.268 22 L C 0.608 177.304 176.870 -0.289 0.000 1.015 22 L CA -0.577 54.083 54.840 -0.300 0.000 0.807 22 L CB 0.988 42.797 42.059 -0.417 0.000 1.293 22 L HN 0.664 nan 8.230 nan 0.000 0.451 23 K N 1.417 121.696 120.400 -0.202 0.000 2.504 23 K HA -0.031 4.286 4.320 -0.005 0.000 0.278 23 K C -0.522 175.944 176.600 -0.223 0.000 1.025 23 K CA 0.392 56.572 56.287 -0.177 0.000 1.093 23 K CB 0.038 32.457 32.500 -0.135 0.000 0.873 23 K HN 0.363 nan 8.250 nan 0.000 0.483 24 K N 1.616 121.896 120.400 -0.200 0.000 2.326 24 K HA 0.156 4.473 4.320 -0.005 0.000 0.275 24 K C -0.395 176.095 176.600 -0.183 0.000 1.018 24 K CA -0.300 55.867 56.287 -0.201 0.000 0.962 24 K CB 0.868 33.278 32.500 -0.151 0.000 0.953 24 K HN 0.194 nan 8.250 nan 0.000 0.475 25 V N 3.201 122.989 119.914 -0.210 0.000 2.540 25 V HA 0.300 4.417 4.120 -0.005 0.000 0.302 25 V C -0.203 175.761 176.094 -0.216 0.000 1.035 25 V CA -0.947 61.221 62.300 -0.220 0.000 0.873 25 V CB 1.555 33.203 31.823 -0.293 0.000 0.992 25 V HN 0.692 nan 8.190 nan 0.000 0.428 26 R N 3.471 123.867 120.500 -0.174 0.000 2.389 26 R HA 0.498 4.835 4.340 -0.005 0.000 0.295 26 R C 0.006 176.174 176.300 -0.220 0.000 1.075 26 R CA 0.022 56.029 56.100 -0.154 0.000 1.005 26 R CB 0.691 30.938 30.300 -0.088 0.000 0.987 26 R HN 0.779 nan 8.270 nan 0.000 0.452 27 I N 3.156 123.553 120.570 -0.289 0.000 4.124 27 I HA 0.196 4.363 4.170 -0.005 0.000 0.311 27 I C -0.553 175.189 176.117 -0.625 0.000 1.259 27 I CA -0.109 60.887 61.300 -0.507 0.000 1.315 27 I CB 0.476 38.058 38.000 -0.696 0.000 1.223 27 I HN 0.421 nan 8.210 nan 0.000 0.441 28 F N 0.458 120.416 119.950 0.014 0.000 2.576 28 F HA 0.383 4.908 4.527 -0.004 0.000 0.313 28 F C -0.163 175.638 175.800 0.002 0.000 1.078 28 F CA -1.456 56.553 58.000 0.015 0.000 0.921 28 F CB 0.639 39.649 39.000 0.017 0.000 1.232 28 F HN -0.228 nan 8.300 nan 0.000 0.459 29 D N 0.906 121.432 120.400 0.211 0.000 2.423 29 D HA 0.069 4.706 4.640 -0.005 0.000 0.238 29 D C -0.122 176.238 176.300 0.100 0.000 1.142 29 D CA 0.294 54.361 54.000 0.112 0.000 0.884 29 D CB 0.867 41.715 40.800 0.081 0.000 1.199 29 D HN 0.359 nan 8.370 nan 0.000 0.438 30 S N 2.622 118.360 115.700 0.063 0.000 2.552 30 S HA 0.133 4.600 4.470 -0.005 0.000 0.289 30 S C -1.799 172.823 174.600 0.035 0.000 1.304 30 S CA -0.971 57.258 58.200 0.048 0.000 1.063 30 S CB 0.315 63.533 63.200 0.030 0.000 0.848 30 S HN 0.354 nan 8.310 nan 0.000 0.499 31 P HA 0.221 nan 4.420 nan 0.000 0.272 31 P C 0.440 177.746 177.300 0.011 0.000 1.230 31 P CA -0.299 62.809 63.100 0.013 0.000 0.788 31 P CB 0.691 32.395 31.700 0.006 0.000 0.949 32 E N -0.247 119.957 120.200 0.007 0.000 2.274 32 E HA -0.085 4.262 4.350 -0.005 0.000 0.194 32 E C 0.380 176.983 176.600 0.005 0.000 0.996 32 E CA 1.115 57.519 56.400 0.006 0.000 0.840 32 E CB 0.246 29.949 29.700 0.005 0.000 0.772 32 E HN 0.540 nan 8.360 nan 0.000 0.491 33 E N -1.278 118.924 120.200 0.004 0.000 2.383 33 E HA 0.312 4.659 4.350 -0.005 0.000 0.275 33 E C -1.657 174.945 176.600 0.003 0.000 0.918 33 E CA -0.953 55.448 56.400 0.003 0.000 0.764 33 E CB 1.039 30.739 29.700 0.000 0.000 1.252 33 E HN 0.003 nan 8.360 nan 0.000 0.449 34 L N 4.223 125.448 121.223 0.003 0.000 2.410 34 L HA 0.368 4.705 4.340 -0.005 0.000 0.273 34 L C -2.392 174.479 176.870 0.003 0.000 1.144 34 L CA -1.108 53.734 54.840 0.003 0.000 0.863 34 L CB 0.434 42.494 42.059 0.002 0.000 1.140 34 L HN 0.415 nan 8.230 nan 0.000 0.463 35 P HA 0.134 nan 4.420 nan 0.000 0.268 35 P C -0.654 176.652 177.300 0.011 0.000 1.205 35 P CA 0.147 63.254 63.100 0.011 0.000 0.771 35 P CB 0.536 32.247 31.700 0.019 0.000 0.858 36 K N 0.531 120.936 120.400 0.007 0.000 2.464 36 K HA 0.110 4.427 4.320 -0.005 0.000 0.206 36 K C 0.080 176.682 176.600 0.004 0.000 1.186 36 K CA 0.077 56.362 56.287 -0.002 0.000 0.990 36 K CB 0.603 33.093 32.500 -0.016 0.000 1.003 36 K HN 0.509 nan 8.250 nan 0.000 0.562 37 E N 1.654 121.863 120.200 0.014 0.000 2.343 37 E HA 0.157 4.504 4.350 -0.005 0.000 0.269 37 E C -0.539 176.102 176.600 0.068 0.000 1.047 37 E CA -0.422 55.984 56.400 0.011 0.000 0.874 37 E CB 0.862 30.550 29.700 -0.019 0.000 1.033 37 E HN -0.009 nan 8.360 nan 0.000 0.409 38 R N 1.530 122.074 120.500 0.074 0.000 2.494 38 R HA -0.009 4.328 4.340 -0.005 0.000 0.291 38 R C -0.269 176.178 176.300 0.246 0.000 0.953 38 R CA 0.589 56.798 56.100 0.182 0.000 1.098 38 R CB 0.017 30.347 30.300 0.051 0.000 0.911 38 R HN 0.587 nan 8.270 nan 0.000 0.407 39 S N 0.518 116.436 115.700 0.363 0.000 2.588 39 S HA 0.446 4.913 4.470 -0.005 0.000 0.275 39 S C -0.911 173.888 174.600 0.330 0.000 1.130 39 S CA -0.855 57.535 58.200 0.316 0.000 0.855 39 S CB 2.391 65.721 63.200 0.216 0.000 1.116 39 S HN 0.369 nan 8.310 nan 0.000 0.472 40 S N 1.216 117.009 115.700 0.155 0.000 2.721 40 S HA 0.488 4.955 4.470 -0.005 0.000 0.264 40 S C -0.587 173.949 174.600 -0.106 0.000 1.161 40 S CA -0.748 57.465 58.200 0.021 0.000 1.113 40 S CB -0.301 62.788 63.200 -0.184 0.000 1.079 40 S HN 0.698 nan 8.310 nan 0.000 0.479 41 L N 4.172 125.394 121.223 -0.000 0.000 3.066 41 L HA 0.537 4.874 4.340 -0.005 0.000 0.265 41 L C -0.679 176.229 176.870 0.064 0.000 1.232 41 L CA -0.052 54.808 54.840 0.033 0.000 1.031 41 L CB 0.574 42.676 42.059 0.072 0.000 1.379 41 L HN 0.382 nan 8.230 nan 0.000 0.563 42 L N 0.844 122.093 121.223 0.043 0.000 2.410 42 L HA 0.868 5.205 4.340 -0.005 0.000 0.270 42 L C -0.760 176.174 176.870 0.107 0.000 0.983 42 L CA -0.360 54.527 54.840 0.078 0.000 0.822 42 L CB 1.926 44.003 42.059 0.030 0.000 1.285 42 L HN -0.006 nan 8.230 nan 0.000 0.409 43 A N 3.728 126.658 122.820 0.183 0.000 2.449 43 A HA 0.823 5.140 4.320 -0.005 0.000 0.302 43 A C -1.796 175.984 177.584 0.326 0.000 1.048 43 A CA -0.598 51.575 52.037 0.226 0.000 0.708 43 A CB 2.062 21.169 19.000 0.178 0.000 1.274 43 A HN 0.648 nan 8.150 nan 0.000 0.410 44 V N 1.680 121.748 119.914 0.256 0.000 2.588 44 V HA 0.697 4.814 4.120 -0.005 0.000 0.304 44 V C -0.051 176.194 176.094 0.252 0.000 1.042 44 V CA -0.183 62.263 62.300 0.243 0.000 0.877 44 V CB 1.960 33.868 31.823 0.142 0.000 0.996 44 V HN 1.158 nan 8.190 nan 0.000 0.425 45 S N 5.563 121.448 115.700 0.308 0.000 2.410 45 S HA 0.341 4.808 4.470 -0.005 0.000 0.304 45 S C 0.809 175.473 174.600 0.107 0.000 1.095 45 S CA -0.551 57.776 58.200 0.212 0.000 1.089 45 S CB 0.167 63.568 63.200 0.336 0.000 0.968 45 S HN 0.844 nan 8.310 nan 0.000 0.480 46 N N 4.037 122.773 118.700 0.060 0.000 2.461 46 N HA 0.059 4.796 4.740 -0.005 0.000 0.188 46 N C 1.085 176.593 175.510 -0.004 0.000 1.134 46 N CA 0.430 53.517 53.050 0.061 0.000 0.878 46 N CB 0.255 38.800 38.487 0.098 0.000 0.972 46 N HN 0.607 nan 8.380 nan 0.000 0.456 47 K N -0.360 119.972 120.400 -0.115 0.000 2.141 47 K HA 0.053 4.370 4.320 -0.005 0.000 0.202 47 K C 0.632 177.167 176.600 -0.107 0.000 1.045 47 K CA 0.812 56.952 56.287 -0.244 0.000 0.971 47 K CB 0.166 32.316 32.500 -0.583 0.000 0.795 47 K HN 0.061 nan 8.250 nan 0.000 0.459 48 Y N -0.135 120.213 120.300 0.080 0.000 2.458 48 Y HA 0.308 4.855 4.550 -0.006 0.000 0.256 48 Y C 0.806 176.738 175.900 0.054 0.000 1.159 48 Y CA -0.565 57.578 58.100 0.072 0.000 1.261 48 Y CB 0.329 38.849 38.460 0.099 0.000 1.119 48 Y HN 0.161 nan 8.280 nan 0.000 0.524 49 G N 1.348 110.243 108.800 0.158 0.000 2.314 49 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.292 49 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.292 49 G C -0.460 174.469 174.900 0.048 0.000 1.059 49 G CA 0.106 45.261 45.100 0.092 0.000 0.982 49 G HN 0.302 nan 8.290 nan 0.000 0.505 50 L N -0.867 120.374 121.223 0.029 0.000 2.354 50 L HA 0.746 5.083 4.340 -0.005 0.000 0.269 50 L C 0.256 176.996 176.870 -0.218 0.000 1.005 50 L CA -1.408 53.331 54.840 -0.168 0.000 0.819 50 L CB 2.344 44.189 42.059 -0.357 0.000 1.311 50 L HN -0.018 nan 8.230 nan 0.000 0.423 51 V N 1.947 121.692 119.914 -0.280 0.000 2.513 51 V HA 0.465 4.582 4.120 -0.005 0.000 0.299 51 V C -0.895 175.006 176.094 -0.322 0.000 1.035 51 V CA -0.456 61.757 62.300 -0.145 0.000 0.889 51 V CB 1.697 33.516 31.823 -0.006 0.000 0.988 51 V HN 0.380 nan 8.190 nan 0.000 0.440 52 F N 2.939 122.917 119.950 0.045 0.000 2.460 52 F HA 0.784 5.308 4.527 -0.004 0.000 0.341 52 F C 0.348 176.168 175.800 0.033 0.000 1.130 52 F CA -0.492 57.495 58.000 -0.022 0.000 0.962 52 F CB 1.800 40.768 39.000 -0.053 0.000 1.171 52 F HN 0.547 nan 8.300 nan 0.000 0.436 53 A N 2.259 125.204 122.820 0.209 0.000 2.356 53 A HA 0.903 5.220 4.320 -0.005 0.000 0.310 53 A C -0.291 177.491 177.584 0.329 0.000 1.075 53 A CA -0.544 51.645 52.037 0.253 0.000 0.746 53 A CB 1.147 20.296 19.000 0.249 0.000 1.221 53 A HN 0.878 nan 8.150 nan 0.000 0.443 54 G N -0.298 108.667 108.800 0.275 0.000 2.630 54 G HA2 0.837 4.794 3.960 -0.005 0.000 0.296 54 G HA3 0.837 4.794 3.960 -0.005 0.000 0.296 54 G C -0.090 174.789 174.900 -0.036 0.000 1.285 54 G CA -0.181 45.007 45.100 0.146 0.000 0.958 54 G HN 1.712 nan 8.290 nan 0.000 0.479 55 G N -1.564 107.099 108.800 -0.228 0.000 2.512 55 G HA2 0.569 4.526 3.960 -0.005 0.000 0.186 55 G HA3 0.569 4.526 3.960 -0.005 0.000 0.186 55 G C 0.509 175.259 174.900 -0.249 0.000 1.189 55 G CA 0.526 45.410 45.100 -0.359 0.000 0.994 55 G HN 1.428 nan 8.290 nan 0.000 0.506 56 A N -0.397 122.257 122.820 -0.276 0.000 2.238 56 A HA 0.476 4.793 4.320 -0.005 0.000 0.210 56 A C 1.706 179.191 177.584 -0.165 0.000 1.179 56 A CA 1.809 53.758 52.037 -0.147 0.000 0.827 56 A CB -0.089 18.853 19.000 -0.098 0.000 0.856 56 A HN 0.743 nan 8.150 nan 0.000 0.488 57 S N -0.174 115.342 115.700 -0.308 0.000 2.614 57 S HA 0.473 4.940 4.470 -0.005 0.000 0.230 57 S C 0.858 175.416 174.600 -0.069 0.000 0.952 57 S CA 0.465 58.556 58.200 -0.182 0.000 0.949 57 S CB -0.224 62.862 63.200 -0.189 0.000 0.786 57 S HN 1.477 nan 8.310 nan 0.000 0.478 58 G N 1.355 110.105 108.800 -0.083 0.000 2.610 58 G HA2 -0.085 3.872 3.960 -0.005 0.000 0.304 58 G HA3 -0.085 3.872 3.960 -0.005 0.000 0.304 58 G C -1.181 173.727 174.900 0.012 0.000 1.309 58 G CA -0.605 44.486 45.100 -0.016 0.000 0.906 58 G HN 0.500 nan 8.290 nan 0.000 0.521 59 L N -0.344 120.872 121.223 -0.013 0.000 2.313 59 L HA 0.863 5.200 4.340 -0.005 0.000 0.283 59 L C -0.021 176.777 176.870 -0.119 0.000 1.013 59 L CA -0.486 54.324 54.840 -0.050 0.000 0.816 59 L CB 1.774 43.725 42.059 -0.179 0.000 1.236 59 L HN 0.779 nan 8.230 nan 0.000 0.419 60 Q N 4.166 123.908 119.800 -0.096 0.000 2.333 60 Q HA 0.667 5.004 4.340 -0.005 0.000 0.267 60 Q C -1.463 174.196 176.000 -0.568 0.000 1.012 60 Q CA -0.410 55.165 55.803 -0.381 0.000 0.824 60 Q CB 2.210 30.711 28.738 -0.395 0.000 1.290 60 Q HN 0.700 nan 8.270 nan 0.000 0.449 61 I N 3.296 123.388 120.570 -0.798 0.000 2.418 61 I HA 0.402 4.569 4.170 -0.005 0.000 0.287 61 I C -1.125 174.500 176.117 -0.820 0.000 1.008 61 I CA -0.275 60.575 61.300 -0.751 0.000 1.104 61 I CB 0.921 38.500 38.000 -0.701 0.000 1.264 61 I HN 0.444 nan 8.210 nan 0.000 0.438 62 F N 6.294 126.036 119.950 -0.347 0.000 2.522 62 F HA 0.580 5.104 4.527 -0.005 0.000 0.324 62 F C -2.295 173.366 175.800 -0.231 0.000 1.077 62 F CA -2.761 55.092 58.000 -0.245 0.000 0.944 62 F CB 1.164 40.038 39.000 -0.210 0.000 1.175 62 F HN 0.201 nan 8.300 nan 0.000 0.468 63 P HA 0.115 nan 4.420 nan 0.000 0.271 63 P C 0.567 177.871 177.300 0.007 0.000 1.233 63 P CA 0.183 63.283 63.100 0.001 0.000 0.764 63 P CB 0.762 32.466 31.700 0.007 0.000 0.825 64 T N 2.724 117.269 114.554 -0.016 0.000 2.721 64 T HA -0.232 4.115 4.350 -0.005 0.000 0.268 64 T C 1.463 176.136 174.700 -0.045 0.000 1.038 64 T CA 1.550 63.630 62.100 -0.034 0.000 1.145 64 T CB -0.364 68.493 68.868 -0.018 0.000 0.858 64 T HN 0.487 nan 8.240 nan 0.000 0.459 65 K N 1.213 121.600 120.400 -0.022 0.000 2.034 65 K HA -0.172 4.145 4.320 -0.005 0.000 0.214 65 K C 2.153 178.725 176.600 -0.046 0.000 1.051 65 K CA 1.762 58.035 56.287 -0.023 0.000 0.931 65 K CB -0.331 32.166 32.500 -0.005 0.000 0.715 65 K HN 0.224 nan 8.250 nan 0.000 0.446 66 N N 0.671 119.345 118.700 -0.043 0.000 2.348 66 N HA -0.130 4.607 4.740 -0.005 0.000 0.185 66 N C 1.415 176.843 175.510 -0.137 0.000 1.019 66 N CA 0.999 54.011 53.050 -0.063 0.000 0.880 66 N CB -0.056 38.421 38.487 -0.017 0.000 0.965 66 N HN 0.210 nan 8.380 nan 0.000 0.437 67 L N -0.576 120.542 121.223 -0.174 0.000 2.556 67 L HA 0.215 4.552 4.340 -0.005 0.000 0.226 67 L C 0.095 176.834 176.870 -0.217 0.000 1.089 67 L CA 0.068 54.753 54.840 -0.259 0.000 0.864 67 L CB 0.214 42.075 42.059 -0.330 0.000 1.067 67 L HN -0.011 nan 8.230 nan 0.000 0.477 68 L N 2.270 123.394 121.223 -0.164 0.000 2.315 68 L HA 0.401 4.738 4.340 -0.005 0.000 0.278 68 L C -0.683 176.112 176.870 -0.126 0.000 1.088 68 L CA -0.019 54.718 54.840 -0.172 0.000 0.899 68 L CB 0.306 42.281 42.059 -0.141 0.000 1.277 68 L HN 0.060 nan 8.230 nan 0.000 0.431 69 I N 2.344 122.827 120.570 -0.145 0.000 2.433 69 I HA 0.305 4.472 4.170 -0.005 0.000 0.292 69 I C -0.210 175.859 176.117 -0.080 0.000 1.001 69 I CA -0.615 60.631 61.300 -0.090 0.000 1.119 69 I CB 1.874 39.818 38.000 -0.093 0.000 1.289 69 I HN 0.526 nan 8.210 nan 0.000 0.438 70 Q N 4.608 124.406 119.800 -0.005 0.000 2.235 70 Q HA 0.391 4.728 4.340 -0.005 0.000 0.250 70 Q C -0.991 175.014 176.000 0.008 0.000 0.909 70 Q CA -1.051 54.775 55.803 0.038 0.000 0.910 70 Q CB 0.868 29.686 28.738 0.133 0.000 1.223 70 Q HN 0.525 nan 8.270 nan 0.000 0.432 71 N N 1.597 120.299 118.700 0.003 0.000 2.499 71 N HA 0.223 4.960 4.740 -0.005 0.000 0.281 71 N C -0.992 174.522 175.510 0.008 0.000 1.098 71 N CA -0.575 52.472 53.050 -0.006 0.000 0.979 71 N CB 0.819 39.296 38.487 -0.017 0.000 1.121 71 N HN 0.340 nan 8.380 nan 0.000 0.466 72 K N 1.302 121.703 120.400 0.001 0.000 2.126 72 K HA 0.358 4.675 4.320 -0.005 0.000 0.257 72 K C -2.201 174.400 176.600 0.002 0.000 1.007 72 K CA -1.669 54.620 56.287 0.002 0.000 0.928 72 K CB 0.275 32.774 32.500 -0.002 0.000 1.013 72 K HN 0.479 nan 8.250 nan 0.000 0.473 73 P HA -0.103 nan 4.420 nan 0.000 0.264 73 P C 0.503 177.803 177.300 -0.001 0.000 1.183 73 P CA 0.862 63.962 63.100 0.001 0.000 0.763 73 P CB 0.604 32.304 31.700 0.000 0.000 0.807 74 G N 2.413 111.212 108.800 -0.001 0.000 2.279 74 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.223 74 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.223 74 G C -0.269 174.629 174.900 -0.004 0.000 1.015 74 G CA -0.211 44.888 45.100 -0.002 0.000 0.621 74 G HN 0.531 nan 8.290 nan 0.000 0.506 75 D N 1.721 122.118 120.400 -0.005 0.000 2.383 75 D HA 0.450 5.087 4.640 -0.005 0.000 0.252 75 D C 0.102 176.397 176.300 -0.009 0.000 1.166 75 D CA -0.012 53.982 54.000 -0.009 0.000 0.879 75 D CB 1.172 41.965 40.800 -0.012 0.000 1.164 75 D HN 0.256 nan 8.370 nan 0.000 0.462 76 D N 2.934 123.327 120.400 -0.011 0.000 2.346 76 D HA 0.070 4.707 4.640 -0.005 0.000 0.260 76 D C -1.721 174.571 176.300 -0.014 0.000 1.252 76 D CA -1.747 52.247 54.000 -0.009 0.000 0.895 76 D CB 1.149 41.943 40.800 -0.011 0.000 1.097 76 D HN 0.065 nan 8.370 nan 0.000 0.489 77 P HA -0.082 nan 4.420 nan 0.000 0.222 77 P C 0.412 177.700 177.300 -0.020 0.000 1.147 77 P CA 0.730 63.823 63.100 -0.011 0.000 0.790 77 P CB 0.242 31.946 31.700 0.007 0.000 0.780 78 N N -0.756 117.935 118.700 -0.014 0.000 2.412 78 N HA -0.023 4.714 4.740 -0.005 0.000 0.184 78 N C 0.731 176.226 175.510 -0.026 0.000 1.101 78 N CA 0.236 53.277 53.050 -0.015 0.000 0.881 78 N CB -0.069 38.416 38.487 -0.004 0.000 0.969 78 N HN 0.264 nan 8.380 nan 0.000 0.459 79 K N 1.407 121.790 120.400 -0.030 0.000 2.436 79 K HA 0.121 4.438 4.320 -0.005 0.000 0.275 79 K C -0.416 176.153 176.600 -0.052 0.000 0.999 79 K CA 0.156 56.421 56.287 -0.036 0.000 0.980 79 K CB 0.510 32.990 32.500 -0.034 0.000 0.919 79 K HN -0.039 nan 8.250 nan 0.000 0.484 80 I N 5.219 125.757 120.570 -0.053 0.000 2.354 80 I HA 0.091 4.258 4.170 -0.005 0.000 0.286 80 I C -0.262 175.811 176.117 -0.073 0.000 1.007 80 I CA -1.067 60.191 61.300 -0.069 0.000 1.167 80 I CB 1.715 39.679 38.000 -0.060 0.000 1.320 80 I HN 0.364 nan 8.210 nan 0.000 0.458 81 V N 6.289 126.148 119.914 -0.091 0.000 2.694 81 V HA -0.131 3.986 4.120 -0.005 0.000 0.306 81 V C 1.435 177.476 176.094 -0.089 0.000 1.054 81 V CA 0.535 62.782 62.300 -0.089 0.000 1.161 81 V CB 0.727 32.486 31.823 -0.107 0.000 0.916 81 V HN 0.820 nan 8.190 nan 0.000 0.490 82 D N 3.025 123.384 120.400 -0.068 0.000 2.117 82 D HA -0.022 4.615 4.640 -0.005 0.000 0.198 82 D C 0.655 176.918 176.300 -0.062 0.000 0.982 82 D CA 1.302 55.269 54.000 -0.055 0.000 0.828 82 D CB 0.421 41.198 40.800 -0.038 0.000 0.967 82 D HN 0.621 nan 8.370 nan 0.000 0.464 83 K N -1.153 119.205 120.400 -0.070 0.000 2.703 83 K HA 0.315 4.632 4.320 -0.005 0.000 0.285 83 K C -1.744 174.815 176.600 -0.068 0.000 1.014 83 K CA -0.614 55.632 56.287 -0.069 0.000 0.858 83 K CB 2.533 35.016 32.500 -0.029 0.000 1.467 83 K HN -0.249 nan 8.250 nan 0.000 0.383 84 V N 2.134 122.011 119.914 -0.061 0.000 2.823 84 V HA 0.291 4.408 4.120 -0.005 0.000 0.312 84 V C -0.770 175.384 176.094 0.099 0.000 1.072 84 V CA -0.969 61.307 62.300 -0.039 0.000 0.937 84 V CB 2.018 33.738 31.823 -0.172 0.000 1.013 84 V HN 0.607 nan 8.190 nan 0.000 0.430 85 Q N 2.476 122.320 119.800 0.073 0.000 2.247 85 Q HA 0.419 4.756 4.340 -0.005 0.000 0.288 85 Q C 0.328 176.416 176.000 0.146 0.000 1.079 85 Q CA 0.602 56.453 55.803 0.079 0.000 0.932 85 Q CB 0.844 29.600 28.738 0.030 0.000 1.133 85 Q HN 1.011 nan 8.270 nan 0.000 0.377 86 G N 1.091 109.905 108.800 0.022 0.000 2.721 86 G HA2 0.479 4.436 3.960 -0.005 0.000 0.296 86 G HA3 0.479 4.436 3.960 -0.005 0.000 0.296 86 G C -1.816 172.916 174.900 -0.280 0.000 1.383 86 G CA -0.734 44.224 45.100 -0.236 0.000 0.788 86 G HN 0.455 nan 8.290 nan 0.000 0.500 87 L N -0.009 120.989 121.223 -0.376 0.000 2.312 87 L HA 0.803 5.140 4.340 -0.005 0.000 0.281 87 L C -0.699 175.984 176.870 -0.312 0.000 1.070 87 L CA -0.845 53.836 54.840 -0.264 0.000 0.805 87 L CB 1.417 43.352 42.059 -0.207 0.000 1.174 87 L HN 0.443 nan 8.230 nan 0.000 0.434 88 L N 6.068 127.181 121.223 -0.184 0.000 2.280 88 L HA 0.534 4.871 4.340 -0.005 0.000 0.287 88 L C -1.008 175.807 176.870 -0.093 0.000 1.023 88 L CA -0.086 54.669 54.840 -0.142 0.000 0.819 88 L CB 1.452 43.467 42.059 -0.073 0.000 1.212 88 L HN 0.433 nan 8.230 nan 0.000 0.420 89 V N 7.864 127.708 119.914 -0.117 0.000 2.294 89 V HA 0.392 4.509 4.120 -0.005 0.000 0.272 89 V C -2.056 174.030 176.094 -0.013 0.000 1.027 89 V CA -1.557 60.712 62.300 -0.051 0.000 0.823 89 V CB 1.015 32.764 31.823 -0.123 0.000 1.030 89 V HN 0.709 nan 8.190 nan 0.000 0.457 90 P HA 0.224 nan 4.420 nan 0.000 0.268 90 P C -0.485 176.836 177.300 0.035 0.000 1.204 90 P CA 0.113 63.224 63.100 0.018 0.000 0.768 90 P CB 0.387 32.097 31.700 0.017 0.000 0.842 91 M N 2.720 122.323 119.600 0.004 0.000 2.321 91 M HA 0.250 4.727 4.480 -0.005 0.000 0.315 91 M C 1.216 177.439 176.300 -0.128 0.000 1.052 91 M CA -0.662 54.636 55.300 -0.002 0.000 0.936 91 M CB 2.026 34.646 32.600 0.033 0.000 1.639 91 M HN 0.297 nan 8.290 nan 0.000 0.433 92 K N 1.563 121.784 120.400 -0.300 0.000 2.103 92 K HA -0.051 4.266 4.320 -0.005 0.000 0.207 92 K C -0.346 175.763 176.600 -0.819 0.000 1.048 92 K CA 1.527 57.383 56.287 -0.718 0.000 0.930 92 K CB 0.138 31.899 32.500 -1.232 0.000 0.716 92 K HN 0.366 nan 8.250 nan 0.000 0.444 93 F N -0.315 119.677 119.950 0.070 0.000 2.611 93 F HA 0.319 4.844 4.527 -0.003 0.000 0.324 93 F C -2.338 173.487 175.800 0.042 0.000 1.061 93 F CA -3.530 54.501 58.000 0.051 0.000 0.954 93 F CB 0.458 39.499 39.000 0.068 0.000 1.301 93 F HN -0.222 nan 8.300 nan 0.000 0.482 94 P HA 0.152 nan 4.420 nan 0.000 0.266 94 P C -0.337 177.049 177.300 0.143 0.000 1.215 94 P CA 0.345 63.520 63.100 0.124 0.000 0.763 94 P CB 0.527 32.289 31.700 0.104 0.000 0.806 95 I N 5.064 125.676 120.570 0.070 0.000 2.533 95 I HA -0.027 4.140 4.170 -0.005 0.000 0.284 95 I C 2.179 178.330 176.117 0.056 0.000 1.109 95 I CA 0.021 61.335 61.300 0.023 0.000 1.412 95 I CB 0.313 38.319 38.000 0.010 0.000 1.396 95 I HN 0.540 nan 8.210 nan 0.000 0.543 96 H N 5.148 124.281 119.070 0.106 0.000 2.750 96 H HA 0.214 4.766 4.556 -0.006 0.000 0.263 96 H C 0.067 175.497 175.328 0.169 0.000 0.964 96 H CA -0.068 56.050 56.048 0.116 0.000 1.205 96 H CB 0.578 30.408 29.762 0.113 0.000 1.454 96 H HN 0.550 nan 8.280 nan 0.000 0.503 97 H N 0.474 119.491 119.070 -0.089 0.000 2.856 97 H HA 0.497 5.051 4.556 -0.004 0.000 0.355 97 H C -1.400 173.941 175.328 0.022 0.000 1.079 97 H CA -0.574 55.499 56.048 0.042 0.000 1.240 97 H CB 2.113 31.928 29.762 0.087 0.000 1.701 97 H HN 0.109 nan 8.280 nan 0.000 0.527 98 L N 3.053 124.294 121.223 0.030 0.000 2.362 98 L HA 0.790 5.127 4.340 -0.005 0.000 0.271 98 L C -0.563 176.438 176.870 0.219 0.000 1.002 98 L CA -0.833 54.084 54.840 0.129 0.000 0.818 98 L CB 1.956 44.044 42.059 0.048 0.000 1.298 98 L HN 0.734 nan 8.230 nan 0.000 0.420 99 A N 3.235 126.224 122.820 0.282 0.000 2.566 99 A HA 0.696 5.013 4.320 -0.005 0.000 0.297 99 A C -1.454 176.186 177.584 0.093 0.000 1.059 99 A CA -0.510 51.722 52.037 0.326 0.000 0.691 99 A CB 1.397 20.788 19.000 0.651 0.000 1.282 99 A HN 0.577 nan 8.150 nan 0.000 0.401 100 L N 1.874 123.033 121.223 -0.107 0.000 2.379 100 L HA 0.508 4.845 4.340 -0.005 0.000 0.269 100 L C 1.257 177.582 176.870 -0.907 0.000 1.084 100 L CA -0.613 53.950 54.840 -0.461 0.000 0.802 100 L CB 1.772 43.666 42.059 -0.274 0.000 1.175 100 L HN 0.955 nan 8.230 nan 0.000 0.448 101 S N -0.414 114.494 115.700 -1.320 0.000 2.596 101 S HA -0.013 4.454 4.470 -0.005 0.000 0.260 101 S C 1.196 175.622 174.600 -0.290 0.000 1.336 101 S CA -0.414 57.305 58.200 -0.802 0.000 0.993 101 S CB 0.797 63.549 63.200 -0.747 0.000 0.923 101 S HN 0.851 nan 8.310 nan 0.000 0.567 102 C N -0.629 118.599 119.300 -0.120 0.000 2.464 102 C HA 0.111 4.568 4.460 -0.005 0.000 0.278 102 C C 1.617 176.545 174.990 -0.104 0.000 1.375 102 C CA 0.495 59.467 59.018 -0.077 0.000 1.761 102 C CB -1.591 26.120 27.740 -0.049 0.000 1.944 102 C HN 0.915 nan 8.230 nan 0.000 0.509 103 D N 0.301 120.632 120.400 -0.114 0.000 2.319 103 D HA -0.005 4.632 4.640 -0.005 0.000 0.230 103 D C 0.482 176.695 176.300 -0.145 0.000 1.094 103 D CA -0.039 53.894 54.000 -0.111 0.000 0.856 103 D CB -1.854 38.906 40.800 -0.067 0.000 0.915 103 D HN 0.727 nan 8.370 nan 0.000 0.517 104 N N -0.314 118.281 118.700 -0.174 0.000 2.681 104 N HA -0.194 4.543 4.740 -0.005 0.000 0.250 104 N C 0.336 175.839 175.510 -0.013 0.000 1.133 104 N CA 0.378 53.332 53.050 -0.160 0.000 0.732 104 N CB -0.956 37.355 38.487 -0.292 0.000 1.107 104 N HN 0.349 nan 8.380 nan 0.000 0.559 105 L N -0.797 120.409 121.223 -0.028 0.000 2.590 105 L HA 0.124 4.461 4.340 -0.005 0.000 0.227 105 L C 0.269 177.157 176.870 0.030 0.000 1.099 105 L CA 0.721 55.605 54.840 0.074 0.000 0.872 105 L CB 0.604 42.701 42.059 0.062 0.000 1.088 105 L HN 0.030 nan 8.230 nan 0.000 0.479 106 T N 1.247 115.735 114.554 -0.109 0.000 2.840 106 T HA 0.466 4.813 4.350 -0.005 0.000 0.287 106 T C -0.956 173.617 174.700 -0.212 0.000 0.991 106 T CA -0.297 61.764 62.100 -0.065 0.000 0.964 106 T CB 2.519 71.327 68.868 -0.100 0.000 0.954 106 T HN -0.164 nan 8.240 nan 0.000 0.438 107 L N 4.032 125.265 121.223 0.017 0.000 2.307 107 L HA 0.752 5.089 4.340 -0.005 0.000 0.284 107 L C -0.004 176.980 176.870 0.189 0.000 1.023 107 L CA -0.244 54.577 54.840 -0.030 0.000 0.810 107 L CB 1.468 43.450 42.059 -0.128 0.000 1.231 107 L HN 0.674 nan 8.230 nan 0.000 0.423 108 S N 3.947 119.767 115.700 0.199 0.000 2.451 108 S HA 0.904 5.371 4.470 -0.005 0.000 0.301 108 S C -0.362 174.268 174.600 0.050 0.000 1.116 108 S CA -0.326 57.922 58.200 0.080 0.000 1.093 108 S CB 1.524 64.883 63.200 0.266 0.000 1.017 108 S HN 1.056 nan 8.310 nan 0.000 0.482 109 A N 2.567 125.372 122.820 -0.026 0.000 2.285 109 A HA 0.586 4.903 4.320 -0.005 0.000 0.310 109 A C -0.238 177.311 177.584 -0.059 0.000 1.266 109 A CA -0.712 51.337 52.037 0.020 0.000 0.832 109 A CB 0.024 19.093 19.000 0.116 0.000 1.163 109 A HN 0.938 nan 8.150 nan 0.000 0.499 110 C N 3.740 122.975 119.300 -0.108 0.000 2.373 110 C HA 0.534 4.991 4.460 -0.005 0.000 0.354 110 C C 0.529 175.300 174.990 -0.366 0.000 1.249 110 C CA -0.061 58.806 59.018 -0.252 0.000 1.784 110 C CB -1.276 26.248 27.740 -0.360 0.000 2.408 110 C HN 0.820 nan 8.230 nan 0.000 0.542 111 M N 3.981 123.531 119.600 -0.083 0.000 2.508 111 M HA 0.504 4.981 4.480 -0.005 0.000 0.327 111 M C -0.278 176.123 176.300 0.168 0.000 1.160 111 M CA -0.464 54.889 55.300 0.088 0.000 0.980 111 M CB 1.707 34.483 32.600 0.292 0.000 1.693 111 M HN 0.481 nan 8.290 nan 0.000 0.452 112 M N 2.411 122.152 119.600 0.235 0.000 2.294 112 M HA 0.506 4.983 4.480 -0.005 0.000 0.335 112 M C -1.105 175.164 176.300 -0.052 0.000 1.079 112 M CA -0.221 55.158 55.300 0.132 0.000 0.982 112 M CB 1.579 34.279 32.600 0.168 0.000 1.651 112 M HN 0.540 nan 8.290 nan 0.000 0.437 113 S N 2.343 117.882 115.700 -0.269 0.000 2.614 113 S HA 0.442 4.909 4.470 -0.005 0.000 0.288 113 S C 0.408 174.784 174.600 -0.374 0.000 1.137 113 S CA -0.306 57.535 58.200 -0.599 0.000 0.992 113 S CB 1.461 63.737 63.200 -1.540 0.000 1.026 113 S HN 0.844 nan 8.310 nan 0.000 0.486 114 S N 2.656 118.196 115.700 -0.266 0.000 2.399 114 S HA -0.093 4.374 4.470 -0.005 0.000 0.231 114 S C 1.493 175.969 174.600 -0.208 0.000 1.022 114 S CA 1.832 59.926 58.200 -0.177 0.000 0.983 114 S CB -0.304 62.829 63.200 -0.111 0.000 0.803 114 S HN 0.846 nan 8.310 nan 0.000 0.480 115 E N -1.327 118.672 120.200 -0.335 0.000 2.042 115 E HA -0.066 4.281 4.350 -0.005 0.000 0.189 115 E C 1.478 177.915 176.600 -0.271 0.000 0.974 115 E CA 0.863 57.043 56.400 -0.366 0.000 0.806 115 E CB -0.120 29.225 29.700 -0.591 0.000 0.769 115 E HN 0.632 nan 8.360 nan 0.000 0.451 116 Y N -0.351 119.825 120.300 -0.206 0.000 2.347 116 Y HA 0.299 4.846 4.550 -0.004 0.000 0.294 116 Y C 1.384 177.188 175.900 -0.160 0.000 1.117 116 Y CA 0.739 58.734 58.100 -0.176 0.000 1.184 116 Y CB 0.227 38.571 38.460 -0.194 0.000 1.047 116 Y HN 0.263 nan 8.280 nan 0.000 0.546 117 G N -0.397 108.364 108.800 -0.065 0.000 2.342 117 G HA2 0.007 3.964 3.960 -0.005 0.000 0.220 117 G HA3 0.007 3.964 3.960 -0.005 0.000 0.220 117 G C -0.780 174.081 174.900 -0.064 0.000 1.243 117 G CA -0.566 44.499 45.100 -0.058 0.000 1.083 117 G HN 0.505 nan 8.290 nan 0.000 0.500 118 S N -0.411 115.283 115.700 -0.010 0.000 2.578 118 S HA 0.828 5.295 4.470 -0.005 0.000 0.283 118 S C -0.018 174.608 174.600 0.044 0.000 1.195 118 S CA 0.256 58.483 58.200 0.046 0.000 1.050 118 S CB 1.265 64.529 63.200 0.106 0.000 1.012 118 S HN 2.073 nan 8.310 nan 0.000 0.511 119 I N -0.990 119.626 120.570 0.076 0.000 2.787 119 I HA 0.576 4.743 4.170 -0.005 0.000 0.294 119 I C -1.620 174.558 176.117 0.101 0.000 1.365 119 I CA -1.373 59.985 61.300 0.097 0.000 1.029 119 I CB 1.686 39.765 38.000 0.132 0.000 1.313 119 I HN 0.631 nan 8.210 nan 0.000 0.431 120 I N 4.596 125.213 120.570 0.079 0.000 2.321 120 I HA 0.645 4.812 4.170 -0.005 0.000 0.291 120 I C 0.534 176.503 176.117 -0.246 0.000 0.998 120 I CA -0.654 60.562 61.300 -0.140 0.000 1.227 120 I CB 1.761 39.572 38.000 -0.314 0.000 1.368 120 I HN 0.789 nan 8.210 nan 0.000 0.466 121 A N 7.067 129.693 122.820 -0.323 0.000 2.320 121 A HA 0.666 4.983 4.320 -0.005 0.000 0.287 121 A C -0.872 176.308 177.584 -0.674 0.000 1.181 121 A CA -0.133 51.539 52.037 -0.610 0.000 0.831 121 A CB -0.007 18.810 19.000 -0.305 0.000 1.102 121 A HN 0.557 nan 8.150 nan 0.000 0.513 122 F N 1.828 121.395 119.950 -0.639 0.000 2.427 122 F HA 0.561 5.083 4.527 -0.008 0.000 0.346 122 F C -0.343 174.912 175.800 -0.907 0.000 1.120 122 F CA -0.171 57.491 58.000 -0.563 0.000 1.033 122 F CB 1.411 40.029 39.000 -0.636 0.000 1.126 122 F HN 0.472 nan 8.300 nan 0.000 0.462 123 F N 1.477 121.332 119.950 -0.158 0.000 2.480 123 F HA 0.255 4.781 4.527 -0.003 0.000 0.329 123 F C 0.247 176.147 175.800 0.167 0.000 1.091 123 F CA -0.982 57.002 58.000 -0.028 0.000 0.972 123 F CB 1.132 40.212 39.000 0.135 0.000 1.150 123 F HN 0.330 nan 8.300 nan 0.000 0.467 124 D N 2.382 123.027 120.400 0.409 0.000 2.339 124 D HA 0.114 4.751 4.640 -0.005 0.000 0.241 124 D C 1.001 177.261 176.300 -0.067 0.000 1.183 124 D CA 0.100 54.244 54.000 0.240 0.000 0.859 124 D CB 1.621 42.493 40.800 0.120 0.000 1.067 124 D HN 0.334 nan 8.370 nan 0.000 0.484 125 V N 5.441 125.366 119.914 0.019 0.000 2.469 125 V HA -0.248 3.869 4.120 -0.005 0.000 0.251 125 V C 2.452 178.496 176.094 -0.083 0.000 1.064 125 V CA 1.599 63.928 62.300 0.047 0.000 1.066 125 V CB -0.474 31.538 31.823 0.316 0.000 0.667 125 V HN 0.564 nan 8.190 nan 0.000 0.461 126 R N -0.205 120.246 120.500 -0.081 0.000 2.193 126 R HA -0.123 4.214 4.340 -0.005 0.000 0.229 126 R C 2.289 178.504 176.300 -0.142 0.000 1.110 126 R CA 1.653 57.684 56.100 -0.115 0.000 0.988 126 R CB -0.556 29.676 30.300 -0.114 0.000 0.871 126 R HN 0.561 nan 8.270 nan 0.000 0.458 127 T N 0.492 114.891 114.554 -0.257 0.000 2.788 127 T HA -0.114 4.233 4.350 -0.005 0.000 0.268 127 T C 1.281 175.912 174.700 -0.115 0.000 1.044 127 T CA 1.176 63.146 62.100 -0.217 0.000 1.139 127 T CB -0.258 68.444 68.868 -0.276 0.000 0.867 127 T HN 0.244 nan 8.240 nan 0.000 0.454 128 F N 1.328 121.332 119.950 0.089 0.000 2.583 128 F HA -0.030 4.494 4.527 -0.006 0.000 0.297 128 F C 2.671 178.474 175.800 0.006 0.000 1.131 128 F CA 0.014 58.042 58.000 0.046 0.000 1.467 128 F CB -0.413 38.623 39.000 0.061 0.000 1.097 128 F HN 0.131 nan 8.300 nan 0.000 0.586 129 S N -0.418 115.345 115.700 0.105 0.000 2.515 129 S HA -0.032 4.435 4.470 -0.005 0.000 0.231 129 S C 0.781 175.397 174.600 0.028 0.000 0.987 129 S CA 0.114 58.338 58.200 0.039 0.000 0.936 129 S CB -0.377 62.809 63.200 -0.023 0.000 0.766 129 S HN 0.210 nan 8.310 nan 0.000 0.528 130 N N 1.745 120.469 118.700 0.040 0.000 2.482 130 N HA 0.288 5.025 4.740 -0.005 0.000 0.279 130 N C -0.477 175.056 175.510 0.038 0.000 1.182 130 N CA -0.340 52.728 53.050 0.030 0.000 0.969 130 N CB 0.498 38.999 38.487 0.025 0.000 1.201 130 N HN 0.327 nan 8.380 nan 0.000 0.523 131 E N 0.249 120.465 120.200 0.026 0.000 2.318 131 E HA 0.498 4.845 4.350 -0.005 0.000 0.265 131 E C 0.250 176.868 176.600 0.030 0.000 1.069 131 E CA -0.688 55.726 56.400 0.023 0.000 0.893 131 E CB 0.783 30.492 29.700 0.014 0.000 1.076 131 E HN 0.659 nan 8.360 nan 0.000 0.414 136 K N 2.627 123.122 120.400 0.158 0.000 2.682 136 K HA 0.412 4.729 4.320 -0.005 0.000 0.189 136 K C -1.002 175.780 176.600 0.304 0.000 1.062 136 K CA -0.309 56.117 56.287 0.231 0.000 0.997 136 K CB 1.129 33.816 32.500 0.311 0.000 1.405 136 K HN 0.383 nan 8.250 nan 0.000 0.588 137 R N 1.419 122.031 120.500 0.186 0.000 2.486 137 R HA 0.360 4.697 4.340 -0.005 0.000 0.286 137 R C -2.199 174.054 176.300 -0.078 0.000 0.999 137 R CA -1.829 54.337 56.100 0.110 0.000 0.993 137 R CB 0.199 30.547 30.300 0.079 0.000 1.084 137 R HN 0.172 nan 8.270 nan 0.000 0.487 138 P HA -0.028 nan 4.420 nan 0.000 0.272 138 P C -0.185 176.903 177.300 -0.353 0.000 1.254 138 P CA -0.049 62.499 63.100 -0.921 0.000 0.795 138 P CB 0.324 31.127 31.700 -1.495 0.000 1.022 139 F N -1.905 117.887 119.950 -0.262 0.000 2.694 139 F HA 0.664 5.187 4.527 -0.006 0.000 0.292 139 F C 0.419 176.182 175.800 -0.061 0.000 1.121 139 F CA -0.461 57.474 58.000 -0.108 0.000 1.352 139 F CB -0.283 38.674 39.000 -0.071 0.000 1.107 139 F HN 0.318 nan 8.300 nan 0.000 0.597 140 A N -0.337 122.217 122.820 -0.445 0.000 2.498 140 A HA 0.704 5.021 4.320 -0.005 0.000 0.298 140 A C -2.107 175.342 177.584 -0.224 0.000 1.075 140 A CA -0.524 51.427 52.037 -0.143 0.000 0.714 140 A CB 0.797 19.765 19.000 -0.053 0.000 1.299 140 A HN 0.230 nan 8.150 nan 0.000 0.407 141 Y N 0.029 120.372 120.300 0.072 0.000 2.409 141 Y HA 0.566 5.112 4.550 -0.007 0.000 0.343 141 Y C -0.061 175.966 175.900 0.211 0.000 0.973 141 Y CA 0.019 58.183 58.100 0.106 0.000 1.064 141 Y CB 2.207 40.679 38.460 0.021 0.000 1.207 141 Y HN 0.871 nan 8.280 nan 0.000 0.452 142 H N 2.496 121.741 119.070 0.291 0.000 2.547 142 H HA 0.458 5.012 4.556 -0.004 0.000 0.342 142 H C -1.296 174.124 175.328 0.152 0.000 1.048 142 H CA -1.146 55.036 56.048 0.223 0.000 1.204 142 H CB 0.955 30.904 29.762 0.312 0.000 1.493 142 H HN 0.518 nan 8.280 nan 0.000 0.511 143 K N 6.600 126.796 120.400 -0.341 0.000 2.266 143 K HA 0.169 4.486 4.320 -0.005 0.000 0.274 143 K C 0.787 177.196 176.600 -0.319 0.000 1.090 143 K CA -0.267 55.886 56.287 -0.223 0.000 0.925 143 K CB 1.084 33.500 32.500 -0.141 0.000 1.225 143 K HN 0.618 nan 8.250 nan 0.000 0.458 144 L N 2.061 123.197 121.223 -0.145 0.000 2.046 144 L HA -0.084 4.253 4.340 -0.005 0.000 0.208 144 L C 0.448 177.296 176.870 -0.036 0.000 1.077 144 L CA 1.104 55.918 54.840 -0.043 0.000 0.747 144 L CB -0.101 42.000 42.059 0.070 0.000 0.896 144 L HN 0.463 nan 8.230 nan 0.000 0.432 145 L N -2.182 119.023 121.223 -0.029 0.000 2.775 145 L HA 0.229 4.566 4.340 -0.005 0.000 0.263 145 L C -0.193 176.663 176.870 -0.024 0.000 1.017 145 L CA -0.396 54.429 54.840 -0.025 0.000 0.891 145 L CB 1.823 43.873 42.059 -0.014 0.000 1.482 145 L HN -0.144 nan 8.230 nan 0.000 0.410 146 K N -0.243 120.142 120.400 -0.025 0.000 2.358 146 K HA 0.260 4.577 4.320 -0.005 0.000 0.200 146 K C -0.743 175.837 176.600 -0.034 0.000 1.030 146 K CA -0.107 56.164 56.287 -0.026 0.000 1.097 146 K CB 0.747 33.235 32.500 -0.019 0.000 0.862 146 K HN 0.476 nan 8.250 nan 0.000 0.534 147 D N -0.921 119.460 120.400 -0.032 0.000 2.414 147 D HA 0.347 4.984 4.640 -0.005 0.000 0.241 147 D C 0.494 176.771 176.300 -0.039 0.000 1.008 147 D CA -0.393 53.586 54.000 -0.035 0.000 1.001 147 D CB 1.435 42.217 40.800 -0.031 0.000 1.277 147 D HN -0.040 nan 8.370 nan 0.000 0.538 148 A N 0.400 123.194 122.820 -0.043 0.000 2.178 148 A HA 0.034 4.351 4.320 -0.005 0.000 0.218 148 A C 1.895 179.447 177.584 -0.053 0.000 1.157 148 A CA 1.751 53.756 52.037 -0.052 0.000 0.689 148 A CB -0.966 18.004 19.000 -0.051 0.000 0.787 148 A HN 0.570 nan 8.150 nan 0.000 0.465 149 G N -0.384 108.391 108.800 -0.042 0.000 2.422 149 G HA2 0.062 4.019 3.960 -0.005 0.000 0.218 149 G HA3 0.062 4.019 3.960 -0.005 0.000 0.218 149 G C 1.337 176.218 174.900 -0.033 0.000 1.140 149 G CA 0.937 46.014 45.100 -0.038 0.000 0.775 149 G HN 0.681 nan 8.290 nan 0.000 0.545 150 G N 0.107 108.892 108.800 -0.025 0.000 2.848 150 G HA2 0.113 4.070 3.960 -0.005 0.000 0.208 150 G HA3 0.113 4.070 3.960 -0.005 0.000 0.208 150 G C 0.832 175.738 174.900 0.011 0.000 1.152 150 G CA -0.328 44.770 45.100 -0.004 0.000 0.789 150 G HN 0.202 nan 8.290 nan 0.000 0.531 151 M N 1.384 120.961 119.600 -0.039 0.000 2.284 151 M HA 0.053 4.530 4.480 -0.005 0.000 0.351 151 M C 0.013 176.296 176.300 -0.028 0.000 1.443 151 M CA 0.205 55.438 55.300 -0.112 0.000 1.031 151 M CB 0.935 33.414 32.600 -0.200 0.000 1.893 151 M HN -0.213 nan 8.290 nan 0.000 0.456 152 V N 6.862 126.861 119.914 0.142 0.000 2.427 152 V HA 0.075 4.192 4.120 -0.005 0.000 0.268 152 V C 1.516 177.669 176.094 0.099 0.000 1.046 152 V CA -0.027 62.362 62.300 0.149 0.000 0.970 152 V CB 0.380 32.325 31.823 0.204 0.000 1.001 152 V HN 0.856 nan 8.190 nan 0.000 0.476 153 I N 0.060 120.634 120.570 0.008 0.000 3.265 153 I HA 0.423 4.590 4.170 -0.005 0.000 0.282 153 I C 0.154 176.263 176.117 -0.014 0.000 1.207 153 I CA 0.685 61.979 61.300 -0.011 0.000 1.449 153 I CB 0.621 38.576 38.000 -0.075 0.000 1.121 153 I HN 0.453 nan 8.210 nan 0.000 0.442 154 D N 1.269 121.637 120.400 -0.053 0.000 2.964 154 D HA 0.582 5.219 4.640 -0.005 0.000 0.234 154 D C -1.322 174.888 176.300 -0.150 0.000 1.223 154 D CA -0.193 53.777 54.000 -0.050 0.000 0.889 154 D CB 2.723 43.483 40.800 -0.067 0.000 1.609 154 D HN 0.186 nan 8.370 nan 0.000 0.523 155 M N 2.678 122.167 119.600 -0.185 0.000 2.206 155 M HA 0.390 4.867 4.480 -0.005 0.000 0.272 155 M C -1.897 174.444 176.300 0.068 0.000 1.012 155 M CA -0.409 54.768 55.300 -0.206 0.000 0.986 155 M CB 1.193 33.507 32.600 -0.477 0.000 1.740 155 M HN 0.082 nan 8.290 nan 0.000 0.472 156 K N 3.263 123.731 120.400 0.113 0.000 2.378 156 K HA 0.538 4.855 4.320 -0.005 0.000 0.252 156 K C -1.874 175.017 176.600 0.485 0.000 0.931 156 K CA -0.478 56.015 56.287 0.342 0.000 0.794 156 K CB 1.972 34.671 32.500 0.331 0.000 1.181 156 K HN 0.478 nan 8.250 nan 0.000 0.425 157 W N 1.543 123.067 121.300 0.373 0.000 2.303 157 W HA 0.245 4.903 4.660 -0.003 0.000 0.334 157 W C 0.876 177.421 176.519 0.043 0.000 1.197 157 W CA -0.245 57.264 57.345 0.274 0.000 1.262 157 W CB 0.464 30.006 29.460 0.138 0.000 1.153 157 W HN 0.424 nan 8.180 nan 0.000 0.596 158 N N 3.818 122.373 118.700 -0.242 0.000 2.454 158 N HA -0.007 4.730 4.740 -0.005 0.000 0.260 158 N C -1.239 174.064 175.510 -0.344 0.000 1.218 158 N CA -0.696 51.753 53.050 -1.001 0.000 0.904 158 N CB 1.296 39.080 38.487 -1.172 0.000 1.065 158 N HN 0.112 nan 8.380 nan 0.000 0.462 159 P HA -0.058 nan 4.420 nan 0.000 0.223 159 P C 0.639 177.869 177.300 -0.117 0.000 1.151 159 P CA 1.383 64.423 63.100 -0.100 0.000 0.787 159 P CB 0.226 31.891 31.700 -0.059 0.000 0.788 160 T N -5.089 109.360 114.554 -0.175 0.000 3.004 160 T HA 0.219 4.566 4.350 -0.005 0.000 0.266 160 T C 0.465 175.082 174.700 -0.139 0.000 0.986 160 T CA -0.102 61.915 62.100 -0.138 0.000 0.902 160 T CB -0.141 68.647 68.868 -0.134 0.000 1.118 160 T HN -0.186 nan 8.240 nan 0.000 0.522 161 V N 3.541 123.343 119.914 -0.187 0.000 2.250 161 V HA 0.331 4.448 4.120 -0.005 0.000 0.268 161 V C -1.801 174.255 176.094 -0.064 0.000 1.043 161 V CA -1.826 60.387 62.300 -0.146 0.000 0.814 161 V CB 1.234 32.934 31.823 -0.206 0.000 1.072 161 V HN 0.035 nan 8.190 nan 0.000 0.451 162 P HA -0.212 nan 4.420 nan 0.000 0.217 162 P C 1.686 179.097 177.300 0.185 0.000 1.158 162 P CA 1.988 65.113 63.100 0.043 0.000 0.887 162 P CB 0.149 31.846 31.700 -0.005 0.000 0.792 163 S N -2.514 113.260 115.700 0.124 0.000 2.607 163 S HA 0.071 4.538 4.470 -0.005 0.000 0.224 163 S C 0.803 175.496 174.600 0.155 0.000 0.969 163 S CA -0.047 58.256 58.200 0.171 0.000 0.927 163 S CB -0.810 62.424 63.200 0.056 0.000 0.772 163 S HN 0.116 nan 8.310 nan 0.000 0.533 164 M N 1.515 121.180 119.600 0.108 0.000 2.383 164 M HA 0.710 5.187 4.480 -0.005 0.000 0.325 164 M C -1.561 174.705 176.300 -0.057 0.000 1.092 164 M CA -0.736 54.547 55.300 -0.028 0.000 0.961 164 M CB 2.193 34.732 32.600 -0.101 0.000 1.672 164 M HN 0.021 nan 8.290 nan 0.000 0.438 165 V N 3.923 123.750 119.914 -0.145 0.000 2.969 165 V HA 0.897 5.014 4.120 -0.005 0.000 0.304 165 V C -1.566 174.517 176.094 -0.018 0.000 1.192 165 V CA -0.314 61.844 62.300 -0.236 0.000 0.962 165 V CB 2.132 33.150 31.823 -1.342 0.000 1.045 165 V HN 1.061 nan 8.190 nan 0.000 0.428 166 A N 5.510 128.377 122.820 0.078 0.000 2.292 166 A HA 0.879 5.196 4.320 -0.005 0.000 0.319 166 A C -0.960 176.528 177.584 -0.161 0.000 1.206 166 A CA -0.490 51.480 52.037 -0.113 0.000 0.835 166 A CB 1.546 20.320 19.000 -0.376 0.000 1.164 166 A HN 1.167 nan 8.150 nan 0.000 0.505 167 V N 1.423 121.248 119.914 -0.149 0.000 2.604 167 V HA 0.548 4.665 4.120 -0.005 0.000 0.305 167 V C -0.618 175.409 176.094 -0.112 0.000 1.043 167 V CA -0.506 61.715 62.300 -0.131 0.000 0.888 167 V CB 1.632 33.401 31.823 -0.091 0.000 0.995 167 V HN 1.103 nan 8.190 nan 0.000 0.429 168 C N 6.849 126.086 119.300 -0.104 0.000 2.397 168 C HA 0.697 5.154 4.460 -0.005 0.000 0.325 168 C C -0.658 174.294 174.990 -0.064 0.000 1.201 168 C CA -0.545 58.419 59.018 -0.091 0.000 1.377 168 C CB -0.267 27.410 27.740 -0.106 0.000 2.038 168 C HN 0.871 nan 8.230 nan 0.000 0.457 169 L N 5.385 126.578 121.223 -0.051 0.000 2.358 169 L HA 0.513 4.850 4.340 -0.005 0.000 0.268 169 L C 1.608 178.451 176.870 -0.045 0.000 1.032 169 L CA -0.286 54.533 54.840 -0.034 0.000 0.805 169 L CB 1.227 43.273 42.059 -0.023 0.000 1.253 169 L HN 0.853 nan 8.230 nan 0.000 0.452 170 A N 0.886 123.679 122.820 -0.045 0.000 1.940 170 A HA -0.218 4.099 4.320 -0.005 0.000 0.219 170 A C 1.639 179.195 177.584 -0.046 0.000 1.176 170 A CA 1.849 53.855 52.037 -0.053 0.000 0.631 170 A CB -0.621 18.343 19.000 -0.060 0.000 0.814 170 A HN 0.946 nan 8.150 nan 0.000 0.446 171 D N -1.682 118.694 120.400 -0.040 0.000 2.350 171 D HA 0.175 4.812 4.640 -0.005 0.000 0.216 171 D C 1.193 177.470 176.300 -0.039 0.000 0.968 171 D CA 1.206 55.184 54.000 -0.037 0.000 0.894 171 D CB -0.722 40.059 40.800 -0.032 0.000 0.909 171 D HN 0.991 nan 8.370 nan 0.000 0.520 172 G N -0.340 108.433 108.800 -0.045 0.000 2.134 172 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.209 172 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.209 172 G C 0.171 175.040 174.900 -0.051 0.000 0.993 172 G CA 0.266 45.336 45.100 -0.049 0.000 0.669 172 G HN 0.839 nan 8.290 nan 0.000 0.519 173 S N -0.693 114.977 115.700 -0.050 0.000 2.690 173 S HA 0.873 5.340 4.470 -0.005 0.000 0.291 173 S C -0.052 174.508 174.600 -0.067 0.000 1.138 173 S CA -0.425 57.743 58.200 -0.055 0.000 1.013 173 S CB 2.992 66.168 63.200 -0.041 0.000 1.053 173 S HN 1.270 nan 8.310 nan 0.000 0.539 174 I N 0.096 120.616 120.570 -0.083 0.000 2.934 174 I HA 0.799 4.966 4.170 -0.005 0.000 0.306 174 I C -1.328 174.734 176.117 -0.092 0.000 1.110 174 I CA -1.128 60.111 61.300 -0.102 0.000 1.019 174 I CB 1.992 39.904 38.000 -0.146 0.000 1.227 174 I HN 1.026 nan 8.210 nan 0.000 0.434 175 A N 5.535 128.302 122.820 -0.089 0.000 2.486 175 A HA 0.716 5.033 4.320 -0.005 0.000 0.300 175 A C -1.656 175.871 177.584 -0.094 0.000 1.048 175 A CA -0.490 51.501 52.037 -0.076 0.000 0.696 175 A CB 1.711 20.693 19.000 -0.029 0.000 1.278 175 A HN 0.406 nan 8.150 nan 0.000 0.405 176 V N 2.465 122.333 119.914 -0.078 0.000 2.427 176 V HA 0.590 4.707 4.120 -0.005 0.000 0.286 176 V C -0.147 175.910 176.094 -0.061 0.000 1.034 176 V CA -0.286 61.991 62.300 -0.038 0.000 0.893 176 V CB 0.902 32.740 31.823 0.026 0.000 0.982 176 V HN 0.731 nan 8.190 nan 0.000 0.452 177 L N 3.826 124.991 121.223 -0.096 0.000 2.354 177 L HA 0.661 4.998 4.340 -0.005 0.000 0.264 177 L C -0.479 176.297 176.870 -0.157 0.000 1.008 177 L CA -0.547 54.191 54.840 -0.171 0.000 0.819 177 L CB 2.182 44.069 42.059 -0.288 0.000 1.339 177 L HN 0.615 nan 8.230 nan 0.000 0.420 178 Q N 1.630 121.339 119.800 -0.151 0.000 2.330 178 Q HA 0.584 4.921 4.340 -0.005 0.000 0.269 178 Q C -1.903 174.012 176.000 -0.141 0.000 1.022 178 Q CA -0.549 55.189 55.803 -0.109 0.000 0.796 178 Q CB 2.632 31.335 28.738 -0.059 0.000 1.271 178 Q HN 0.492 nan 8.270 nan 0.000 0.450 179 V N 3.761 123.613 119.914 -0.104 0.000 2.448 179 V HA 0.404 4.521 4.120 -0.005 0.000 0.295 179 V C 0.629 176.736 176.094 0.022 0.000 1.025 179 V CA 0.079 62.321 62.300 -0.097 0.000 0.859 179 V CB 1.299 32.996 31.823 -0.210 0.000 0.988 179 V HN 1.078 nan 8.190 nan 0.000 0.431 180 T N 0.844 115.403 114.554 0.009 0.000 3.469 180 T HA 0.128 4.475 4.350 -0.005 0.000 0.242 180 T C 0.957 175.602 174.700 -0.091 0.000 0.994 180 T CA 0.552 62.631 62.100 -0.035 0.000 1.152 180 T CB 0.250 69.094 68.868 -0.040 0.000 1.205 180 T HN 0.605 nan 8.240 nan 0.000 0.372 181 E N 1.235 121.413 120.200 -0.037 0.000 2.485 181 E HA 0.316 4.663 4.350 -0.005 0.000 0.213 181 E C 0.472 177.115 176.600 0.072 0.000 0.923 181 E CA 0.294 56.670 56.400 -0.038 0.000 1.054 181 E CB 0.874 30.552 29.700 -0.037 0.000 1.077 181 E HN 0.664 nan 8.360 nan 0.000 0.509 182 T N -2.097 112.498 114.554 0.068 0.000 2.739 182 T HA 0.444 4.791 4.350 -0.005 0.000 0.303 182 T C -0.800 173.891 174.700 -0.014 0.000 1.389 182 T CA -0.809 61.329 62.100 0.064 0.000 1.001 182 T CB 1.746 70.640 68.868 0.043 0.000 1.436 182 T HN -0.074 nan 8.240 nan 0.000 0.500 183 V N 1.846 121.734 119.914 -0.044 0.000 2.432 183 V HA 0.506 4.623 4.120 -0.005 0.000 0.275 183 V C 0.277 176.326 176.094 -0.075 0.000 1.043 183 V CA -0.443 61.769 62.300 -0.147 0.000 0.925 183 V CB 1.117 32.842 31.823 -0.164 0.000 0.985 183 V HN 0.827 nan 8.190 nan 0.000 0.466 184 K N 3.996 124.332 120.400 -0.107 0.000 2.274 184 K HA 0.543 4.860 4.320 -0.005 0.000 0.262 184 K C -1.232 175.317 176.600 -0.086 0.000 0.961 184 K CA -0.570 55.680 56.287 -0.062 0.000 0.833 184 K CB 1.973 34.444 32.500 -0.048 0.000 1.102 184 K HN 0.462 nan 8.250 nan 0.000 0.436 185 V N 5.303 125.191 119.914 -0.043 0.000 2.353 185 V HA 0.035 4.152 4.120 -0.005 0.000 0.264 185 V C 1.016 177.093 176.094 -0.028 0.000 1.049 185 V CA -0.479 61.796 62.300 -0.042 0.000 0.896 185 V CB 0.537 32.370 31.823 0.018 0.000 1.025 185 V HN 0.962 nan 8.190 nan 0.000 0.475 186 C N 3.537 122.816 119.300 -0.036 0.000 2.522 186 C HA 0.532 4.989 4.460 -0.005 0.000 0.280 186 C C 1.194 176.174 174.990 -0.017 0.000 1.303 186 C CA 0.524 59.531 59.018 -0.019 0.000 1.709 186 C CB -0.443 27.291 27.740 -0.010 0.000 2.071 186 C HN 0.914 nan 8.230 nan 0.000 0.492 187 A N 0.136 122.939 122.820 -0.028 0.000 2.540 187 A HA 0.610 4.927 4.320 -0.005 0.000 0.297 187 A C -0.329 177.217 177.584 -0.062 0.000 1.056 187 A CA 0.027 52.039 52.037 -0.042 0.000 0.700 187 A CB 0.693 19.665 19.000 -0.047 0.000 1.280 187 A HN 0.402 nan 8.150 nan 0.000 0.398 188 T N -0.370 114.147 114.554 -0.062 0.000 2.940 188 T HA 0.858 5.205 4.350 -0.005 0.000 0.288 188 T C -0.576 174.065 174.700 -0.097 0.000 1.045 188 T CA -0.786 61.271 62.100 -0.071 0.000 1.018 188 T CB 1.302 70.148 68.868 -0.037 0.000 1.151 188 T HN 0.665 nan 8.240 nan 0.000 0.529 189 L N 1.716 122.876 121.223 -0.105 0.000 2.431 189 L HA 0.546 4.883 4.340 -0.005 0.000 0.266 189 L C -2.424 174.404 176.870 -0.071 0.000 0.978 189 L CA -2.533 52.244 54.840 -0.105 0.000 0.822 189 L CB 3.094 45.055 42.059 -0.163 0.000 1.310 189 L HN 0.570 nan 8.230 nan 0.000 0.409 190 P HA 0.091 nan 4.420 nan 0.000 0.274 190 P C 0.501 177.778 177.300 -0.038 0.000 1.246 190 P CA -0.415 62.663 63.100 -0.037 0.000 0.795 190 P CB 1.046 32.729 31.700 -0.028 0.000 1.006 191 S N 0.056 115.736 115.700 -0.033 0.000 2.419 191 S HA -0.196 4.271 4.470 -0.005 0.000 0.235 191 S C 1.720 176.301 174.600 -0.031 0.000 1.019 191 S CA 2.014 60.194 58.200 -0.034 0.000 0.982 191 S CB -2.059 61.123 63.200 -0.030 0.000 0.789 191 S HN 0.684 nan 8.310 nan 0.000 0.490 192 T N -0.031 114.508 114.554 -0.026 0.000 2.881 192 T HA -0.002 4.345 4.350 -0.005 0.000 0.270 192 T C 1.681 176.367 174.700 -0.022 0.000 1.068 192 T CA 1.069 63.156 62.100 -0.023 0.000 1.131 192 T CB -0.977 67.880 68.868 -0.018 0.000 0.871 192 T HN 0.276 nan 8.240 nan 0.000 0.479 193 V N 1.681 121.581 119.914 -0.023 0.000 2.490 193 V HA 0.101 4.218 4.120 -0.005 0.000 0.250 193 V C 2.051 178.131 176.094 -0.023 0.000 1.061 193 V CA 0.814 63.104 62.300 -0.017 0.000 1.064 193 V CB -1.707 30.104 31.823 -0.021 0.000 0.670 193 V HN 0.950 nan 8.190 nan 0.000 0.461 194 A N -0.649 122.151 122.820 -0.033 0.000 2.734 194 A HA -0.141 4.176 4.320 -0.005 0.000 0.296 194 A C 0.212 177.769 177.584 -0.045 0.000 1.474 194 A CA 0.438 52.451 52.037 -0.039 0.000 0.735 194 A CB -2.192 16.785 19.000 -0.037 0.000 1.062 194 A HN 0.432 nan 8.150 nan 0.000 0.463 195 V N 0.907 120.791 119.914 -0.049 0.000 2.572 195 V HA 0.374 4.491 4.120 -0.005 0.000 0.291 195 V C 1.724 177.776 176.094 -0.070 0.000 1.039 195 V CA 1.035 63.299 62.300 -0.059 0.000 1.055 195 V CB 1.210 32.991 31.823 -0.070 0.000 0.969 195 V HN 1.253 nan 8.190 nan 0.000 0.482 196 T N -0.657 113.849 114.554 -0.080 0.000 3.010 196 T HA 0.292 4.639 4.350 -0.005 0.000 0.257 196 T C 0.345 174.981 174.700 -0.106 0.000 1.020 196 T CA 0.421 62.467 62.100 -0.090 0.000 0.938 196 T CB 0.188 69.001 68.868 -0.093 0.000 1.049 196 T HN 0.815 nan 8.240 nan 0.000 0.522 197 S N 0.176 115.813 115.700 -0.104 0.000 2.597 197 S HA 0.648 5.115 4.470 -0.005 0.000 0.274 197 S C -1.236 173.305 174.600 -0.098 0.000 1.132 197 S CA -0.449 57.687 58.200 -0.105 0.000 0.835 197 S CB 1.511 64.644 63.200 -0.113 0.000 1.092 197 S HN 1.138 nan 8.310 nan 0.000 0.457 198 V N -2.414 117.444 119.914 -0.094 0.000 3.049 198 V HA 0.969 5.086 4.120 -0.005 0.000 0.309 198 V C -0.757 175.291 176.094 -0.077 0.000 1.148 198 V CA -0.674 61.551 62.300 -0.125 0.000 0.990 198 V CB 1.072 32.761 31.823 -0.223 0.000 1.039 198 V HN 1.672 nan 8.190 nan 0.000 0.430 199 C N 3.913 123.174 119.300 -0.065 0.000 3.006 199 C HA 0.715 5.172 4.460 -0.005 0.000 0.359 199 C C -1.066 173.989 174.990 0.108 0.000 1.103 199 C CA -0.623 58.426 59.018 0.053 0.000 1.286 199 C CB 0.810 28.664 27.740 0.191 0.000 1.694 199 C HN 1.077 nan 8.230 nan 0.000 0.511 200 W N 3.935 125.356 121.300 0.202 0.000 2.202 200 W HA 0.442 5.098 4.660 -0.007 0.000 0.332 200 W C 0.953 177.467 176.519 -0.007 0.000 1.263 200 W CA -0.109 57.313 57.345 0.130 0.000 1.223 200 W CB 0.836 30.324 29.460 0.045 0.000 1.128 200 W HN 0.849 nan 8.180 nan 0.000 0.573 201 S N 2.224 117.852 115.700 -0.120 0.000 2.579 201 S HA 0.089 4.556 4.470 -0.005 0.000 0.275 201 S C -1.760 172.536 174.600 -0.506 0.000 1.345 201 S CA -0.990 56.548 58.200 -1.103 0.000 1.031 201 S CB 0.826 63.016 63.200 -1.683 0.000 0.892 201 S HN 0.281 nan 8.310 nan 0.000 0.529 202 P HA -0.144 nan 4.420 nan 0.000 0.217 202 P C 0.757 177.939 177.300 -0.196 0.000 1.151 202 P CA 1.567 64.504 63.100 -0.272 0.000 0.849 202 P CB 0.029 31.567 31.700 -0.269 0.000 0.787 203 K N -2.522 117.734 120.400 -0.239 0.000 2.393 203 K HA 0.258 4.575 4.320 -0.005 0.000 0.193 203 K C 1.088 177.589 176.600 -0.166 0.000 1.026 203 K CA 0.590 56.775 56.287 -0.171 0.000 1.064 203 K CB -0.130 32.279 32.500 -0.152 0.000 0.833 203 K HN 0.103 nan 8.250 nan 0.000 0.521 204 G N 2.036 110.732 108.800 -0.173 0.000 2.176 204 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.252 204 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.252 204 G C 0.672 175.512 174.900 -0.101 0.000 1.024 204 G CA 0.575 45.572 45.100 -0.172 0.000 0.755 204 G HN 0.166 nan 8.290 nan 0.000 0.507 205 K N -0.503 119.859 120.400 -0.063 0.000 2.284 205 K HA 0.265 4.582 4.320 -0.005 0.000 0.198 205 K C 1.472 178.139 176.600 0.112 0.000 1.048 205 K CA 1.081 57.366 56.287 -0.004 0.000 0.987 205 K CB 0.227 32.702 32.500 -0.042 0.000 0.800 205 K HN 0.690 nan 8.250 nan 0.000 0.486 206 Q N -0.639 119.252 119.800 0.152 0.000 2.528 206 Q HA 0.513 4.850 4.340 -0.005 0.000 0.289 206 Q C -1.539 174.767 176.000 0.510 0.000 1.091 206 Q CA -1.237 54.767 55.803 0.335 0.000 0.797 206 Q CB 2.233 31.223 28.738 0.420 0.000 1.466 206 Q HN -0.050 nan 8.270 nan 0.000 0.436 207 L N 0.295 121.801 121.223 0.472 0.000 2.385 207 L HA 0.828 5.165 4.340 -0.005 0.000 0.273 207 L C -1.675 175.382 176.870 0.311 0.000 0.990 207 L CA -0.337 54.623 54.840 0.200 0.000 0.821 207 L CB 1.880 43.786 42.059 -0.256 0.000 1.279 207 L HN 0.736 nan 8.230 nan 0.000 0.412 208 A N 4.675 127.656 122.820 0.269 0.000 2.304 208 A HA 0.744 5.061 4.320 -0.005 0.000 0.323 208 A C -0.872 176.720 177.584 0.013 0.000 1.195 208 A CA -0.221 51.879 52.037 0.104 0.000 0.826 208 A CB 1.214 20.267 19.000 0.088 0.000 1.184 208 A HN 1.232 nan 8.150 nan 0.000 0.496 209 V N 0.653 120.570 119.914 0.005 0.000 2.540 209 V HA 0.893 5.010 4.120 -0.005 0.000 0.302 209 V C 0.282 176.338 176.094 -0.063 0.000 1.035 209 V CA -0.109 62.176 62.300 -0.025 0.000 0.873 209 V CB 1.199 33.030 31.823 0.014 0.000 0.992 209 V HN 1.233 nan 8.190 nan 0.000 0.428 210 G N 3.596 112.342 108.800 -0.090 0.000 2.372 210 G HA2 0.582 4.539 3.960 -0.005 0.000 0.283 210 G HA3 0.582 4.539 3.960 -0.005 0.000 0.283 210 G C -0.501 174.341 174.900 -0.095 0.000 1.177 210 G CA -0.742 44.287 45.100 -0.120 0.000 0.842 210 G HN 0.854 nan 8.290 nan 0.000 0.503 211 K N 0.966 121.312 120.400 -0.090 0.000 2.281 211 K HA 0.219 4.536 4.320 -0.005 0.000 0.242 211 K C 0.721 177.278 176.600 -0.072 0.000 0.971 211 K CA -0.888 55.359 56.287 -0.068 0.000 0.834 211 K CB 2.176 34.646 32.500 -0.049 0.000 1.181 211 K HN 0.422 nan 8.250 nan 0.000 0.435 212 Q N 1.407 121.170 119.800 -0.061 0.000 2.297 212 Q HA -0.174 4.163 4.340 -0.005 0.000 0.208 212 Q C 0.806 176.770 176.000 -0.061 0.000 0.981 212 Q CA 1.927 57.694 55.803 -0.060 0.000 0.876 212 Q CB -0.159 28.549 28.738 -0.050 0.000 0.921 212 Q HN 0.596 nan 8.270 nan 0.000 0.446 213 N N -1.300 117.365 118.700 -0.059 0.000 2.276 213 N HA 0.147 4.884 4.740 -0.005 0.000 0.212 213 N C 0.752 176.220 175.510 -0.070 0.000 1.127 213 N CA 0.607 53.620 53.050 -0.063 0.000 0.834 213 N CB 0.122 38.576 38.487 -0.055 0.000 1.014 213 N HN 0.260 nan 8.380 nan 0.000 0.491 214 G N -0.500 108.264 108.800 -0.061 0.000 2.168 214 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.263 214 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.263 214 G C 0.256 175.162 174.900 0.009 0.000 0.977 214 G CA 0.888 45.979 45.100 -0.015 0.000 0.659 214 G HN 0.805 nan 8.290 nan 0.000 0.533 215 T N -2.324 112.200 114.554 -0.049 0.000 2.881 215 T HA 0.711 5.058 4.350 -0.005 0.000 0.278 215 T C -0.089 174.547 174.700 -0.106 0.000 0.982 215 T CA -0.352 61.706 62.100 -0.069 0.000 0.989 215 T CB 2.805 71.623 68.868 -0.082 0.000 1.058 215 T HN 0.792 nan 8.240 nan 0.000 0.529 216 V N 1.252 121.069 119.914 -0.162 0.000 2.531 216 V HA 0.530 4.647 4.120 -0.005 0.000 0.301 216 V C -0.555 175.386 176.094 -0.257 0.000 1.034 216 V CA -0.821 61.339 62.300 -0.234 0.000 0.865 216 V CB 1.861 33.455 31.823 -0.381 0.000 0.995 216 V HN 0.882 nan 8.190 nan 0.000 0.424 217 V N 4.948 124.739 119.914 -0.206 0.000 2.409 217 V HA 0.415 4.532 4.120 -0.005 0.000 0.291 217 V C -0.190 175.742 176.094 -0.270 0.000 1.020 217 V CA -0.694 61.445 62.300 -0.268 0.000 0.848 217 V CB 1.675 33.327 31.823 -0.285 0.000 0.990 217 V HN 0.917 nan 8.190 nan 0.000 0.430 218 Q N 3.766 123.385 119.800 -0.301 0.000 2.279 218 Q HA 0.510 4.847 4.340 -0.005 0.000 0.256 218 Q C -1.517 174.394 176.000 -0.148 0.000 0.937 218 Q CA -0.190 55.528 55.803 -0.142 0.000 0.933 218 Q CB 1.403 30.084 28.738 -0.095 0.000 1.189 218 Q HN 0.671 nan 8.270 nan 0.000 0.417 219 Y N 0.923 121.273 120.300 0.083 0.000 2.509 219 Y HA 0.390 4.939 4.550 -0.002 0.000 0.341 219 Y C -0.014 175.970 175.900 0.140 0.000 1.038 219 Y CA -0.853 57.294 58.100 0.077 0.000 1.089 219 Y CB 1.259 39.735 38.460 0.028 0.000 1.241 219 Y HN 0.461 nan 8.280 nan 0.000 0.468 220 L N 3.867 125.271 121.223 0.302 0.000 2.453 220 L HA 0.224 4.561 4.340 -0.005 0.000 0.261 220 L C -1.480 175.537 176.870 0.244 0.000 1.179 220 L CA -1.604 53.381 54.840 0.242 0.000 0.813 220 L CB 0.513 42.675 42.059 0.171 0.000 1.110 220 L HN 0.493 nan 8.230 nan 0.000 0.466 221 P HA -0.167 nan 4.420 nan 0.000 0.218 221 P C 1.261 178.648 177.300 0.144 0.000 1.146 221 P CA 1.249 64.508 63.100 0.265 0.000 0.813 221 P CB -0.095 31.753 31.700 0.248 0.000 0.778 222 T N -3.873 110.749 114.554 0.115 0.000 3.113 222 T HA 0.012 4.359 4.350 -0.005 0.000 0.263 222 T C 1.020 175.750 174.700 0.050 0.000 1.143 222 T CA 0.090 62.232 62.100 0.070 0.000 1.090 222 T CB -0.991 67.918 68.868 0.068 0.000 0.922 222 T HN 0.034 nan 8.240 nan 0.000 0.521 223 L N -0.361 120.903 121.223 0.068 0.000 3.938 223 L HA -0.153 4.184 4.340 -0.005 0.000 0.405 223 L C 0.298 177.298 176.870 0.217 0.000 1.202 223 L CA 0.108 54.949 54.840 0.002 0.000 0.920 223 L CB -1.805 40.119 42.059 -0.226 0.000 2.054 223 L HN 0.558 nan 8.230 nan 0.000 0.815 224 Q N 1.666 121.623 119.800 0.262 0.000 2.294 224 Q HA 0.219 4.556 4.340 -0.005 0.000 0.257 224 Q C 0.332 176.484 176.000 0.255 0.000 0.955 224 Q CA -0.230 55.718 55.803 0.241 0.000 0.936 224 Q CB 1.082 29.898 28.738 0.131 0.000 1.188 224 Q HN 0.275 nan 8.270 nan 0.000 0.420 225 E N 3.678 123.955 120.200 0.129 0.000 2.366 225 E HA -0.050 4.297 4.350 -0.005 0.000 0.266 225 E C -0.066 176.454 176.600 -0.133 0.000 1.015 225 E CA -0.009 56.239 56.400 -0.253 0.000 0.906 225 E CB 0.650 30.169 29.700 -0.301 0.000 0.979 225 E HN 0.515 nan 8.360 nan 0.000 0.443 226 K N 3.515 123.824 120.400 -0.152 0.000 2.286 226 K HA 0.169 4.486 4.320 -0.005 0.000 0.203 226 K C 0.247 176.805 176.600 -0.069 0.000 1.078 226 K CA 0.546 56.802 56.287 -0.051 0.000 0.957 226 K CB 0.434 32.952 32.500 0.030 0.000 1.018 226 K HN 0.382 nan 8.250 nan 0.000 0.484 227 K N 0.497 120.820 120.400 -0.128 0.000 2.532 227 K HA 0.365 4.682 4.320 -0.005 0.000 0.265 227 K C -1.611 174.876 176.600 -0.188 0.000 0.948 227 K CA -0.484 55.731 56.287 -0.120 0.000 0.842 227 K CB 2.438 34.891 32.500 -0.077 0.000 1.392 227 K HN -0.260 nan 8.250 nan 0.000 0.436 228 V N 4.360 124.182 119.914 -0.152 0.000 2.487 228 V HA 0.464 4.581 4.120 -0.005 0.000 0.298 228 V C -0.382 175.626 176.094 -0.143 0.000 1.028 228 V CA -0.799 61.403 62.300 -0.164 0.000 0.860 228 V CB 1.574 33.320 31.823 -0.128 0.000 0.991 228 V HN 0.617 nan 8.190 nan 0.000 0.427 229 I N 7.688 128.148 120.570 -0.183 0.000 2.312 229 I HA 0.368 4.535 4.170 -0.005 0.000 0.290 229 I C -2.098 173.991 176.117 -0.046 0.000 1.008 229 I CA -1.902 59.316 61.300 -0.136 0.000 1.226 229 I CB 1.992 39.816 38.000 -0.293 0.000 1.371 229 I HN 0.419 nan 8.210 nan 0.000 0.468 230 P HA -0.035 nan 4.420 nan 0.000 0.272 230 P C -0.358 176.890 177.300 -0.087 0.000 1.223 230 P CA -0.471 62.621 63.100 -0.013 0.000 0.784 230 P CB 0.845 32.559 31.700 0.023 0.000 0.923 231 C N 4.526 123.730 119.300 -0.159 0.000 2.624 231 C HA 0.226 4.683 4.460 -0.005 0.000 0.397 231 C C -1.962 172.735 174.990 -0.488 0.000 1.331 231 C CA -1.397 57.450 59.018 -0.285 0.000 1.716 231 C CB -1.546 26.067 27.740 -0.212 0.000 2.452 231 C HN 0.440 nan 8.230 nan 0.000 0.586 232 P HA 0.019 nan 4.420 nan 0.000 0.266 232 P C -1.780 175.006 177.300 -0.856 0.000 1.180 232 P CA -0.470 61.819 63.100 -1.352 0.000 0.765 232 P CB 0.141 30.611 31.700 -2.050 0.000 0.806 233 P HA -0.105 nan 4.420 nan 0.000 0.225 233 P C 0.731 177.879 177.300 -0.254 0.000 1.156 233 P CA 1.189 64.116 63.100 -0.288 0.000 0.787 233 P CB -0.312 31.324 31.700 -0.107 0.000 0.802 234 F N -2.881 116.900 119.950 -0.282 0.000 2.731 234 F HA 0.314 4.838 4.527 -0.005 0.000 0.304 234 F C -0.038 175.492 175.800 -0.449 0.000 1.133 234 F CA -1.612 56.184 58.000 -0.340 0.000 1.380 234 F CB -1.609 37.163 39.000 -0.379 0.000 1.079 234 F HN -0.286 nan 8.300 nan 0.000 0.550 235 Y N 2.013 122.186 120.300 -0.213 0.000 2.434 235 Y HA 0.341 4.889 4.550 -0.004 0.000 0.341 235 Y C 0.442 176.297 175.900 -0.076 0.000 0.965 235 Y CA -1.539 56.481 58.100 -0.133 0.000 1.205 235 Y CB 0.234 38.527 38.460 -0.279 0.000 1.121 235 Y HN 0.177 nan 8.280 nan 0.000 0.507 236 E N 0.835 121.117 120.200 0.136 0.000 2.398 236 E HA 0.013 4.360 4.350 -0.005 0.000 0.263 236 E C 0.892 177.554 176.600 0.103 0.000 1.046 236 E CA 0.389 56.850 56.400 0.101 0.000 0.908 236 E CB 0.851 30.621 29.700 0.118 0.000 0.963 236 E HN 0.766 nan 8.360 nan 0.000 0.431 237 S N 2.214 117.946 115.700 0.053 0.000 2.383 237 S HA -0.212 4.255 4.470 -0.005 0.000 0.229 237 S C 1.140 175.754 174.600 0.023 0.000 1.030 237 S CA 1.289 59.502 58.200 0.022 0.000 1.002 237 S CB -0.095 63.105 63.200 0.001 0.000 0.829 237 S HN 0.480 nan 8.310 nan 0.000 0.467 238 D N 1.654 122.086 120.400 0.053 0.000 2.190 238 D HA -0.068 4.569 4.640 -0.005 0.000 0.200 238 D C -0.006 176.190 176.300 -0.172 0.000 0.992 238 D CA 1.252 55.248 54.000 -0.006 0.000 0.854 238 D CB -0.287 40.578 40.800 0.109 0.000 0.936 238 D HN 0.642 nan 8.370 nan 0.000 0.462 239 H N -0.840 118.242 119.070 0.020 0.000 2.675 239 H HA 0.337 4.890 4.556 -0.005 0.000 0.258 239 H C -2.323 173.008 175.328 0.006 0.000 1.271 239 H CA -1.720 54.342 56.048 0.024 0.000 1.462 239 H CB 1.220 31.016 29.762 0.057 0.000 1.467 239 H HN -0.048 nan 8.280 nan 0.000 0.501 240 P HA 0.147 nan 4.420 nan 0.000 0.277 240 P C -0.495 176.747 177.300 -0.097 0.000 1.240 240 P CA -0.626 62.449 63.100 -0.042 0.000 0.798 240 P CB 1.395 33.063 31.700 -0.053 0.000 0.979 241 V N 0.049 119.843 119.914 -0.200 0.000 2.823 241 V HA 0.779 4.896 4.120 -0.005 0.000 0.312 241 V C -0.302 175.707 176.094 -0.143 0.000 1.072 241 V CA -1.126 61.032 62.300 -0.237 0.000 0.937 241 V CB 2.109 33.606 31.823 -0.543 0.000 1.013 241 V HN 0.614 nan 8.190 nan 0.000 0.430 242 R N 2.105 122.548 120.500 -0.096 0.000 2.720 242 R HA 0.841 5.178 4.340 -0.005 0.000 0.272 242 R C -1.096 175.147 176.300 -0.096 0.000 0.991 242 R CA -0.800 55.253 56.100 -0.079 0.000 1.010 242 R CB 1.762 32.018 30.300 -0.073 0.000 1.141 242 R HN 0.523 nan 8.270 nan 0.000 0.494 243 V N 2.934 122.763 119.914 -0.143 0.000 2.508 243 V HA -0.007 4.110 4.120 -0.005 0.000 0.281 243 V C 1.069 177.038 176.094 -0.208 0.000 1.041 243 V CA -0.099 62.034 62.300 -0.279 0.000 1.016 243 V CB 1.007 32.657 31.823 -0.288 0.000 0.984 243 V HN 0.747 nan 8.190 nan 0.000 0.478 244 L N 3.465 124.552 121.223 -0.226 0.000 2.221 244 L HA 0.418 4.755 4.340 -0.005 0.000 0.202 244 L C 0.496 177.279 176.870 -0.145 0.000 1.074 244 L CA 1.517 56.271 54.840 -0.143 0.000 0.795 244 L CB 0.387 42.391 42.059 -0.091 0.000 0.960 244 L HN 0.700 nan 8.230 nan 0.000 0.458 245 D N -1.036 119.271 120.400 -0.155 0.000 2.717 245 D HA 0.405 5.042 4.640 -0.005 0.000 0.223 245 D C -1.815 174.422 176.300 -0.105 0.000 1.240 245 D CA -0.142 53.799 54.000 -0.097 0.000 0.801 245 D CB 3.051 43.846 40.800 -0.007 0.000 1.556 245 D HN -0.119 nan 8.370 nan 0.000 0.462 246 V N 2.024 121.915 119.914 -0.039 0.000 2.888 246 V HA 0.662 4.779 4.120 -0.005 0.000 0.309 246 V C -1.912 174.234 176.094 0.087 0.000 1.114 246 V CA -0.586 61.718 62.300 0.006 0.000 0.940 246 V CB 2.138 33.959 31.823 -0.003 0.000 1.021 246 V HN 0.393 nan 8.190 nan 0.000 0.426 247 L N 6.993 128.281 121.223 0.108 0.000 2.372 247 L HA 0.636 4.973 4.340 -0.005 0.000 0.274 247 L C -1.533 175.362 176.870 0.042 0.000 0.988 247 L CA -0.235 54.667 54.840 0.103 0.000 0.833 247 L CB 1.673 43.778 42.059 0.076 0.000 1.236 247 L HN 0.854 nan 8.230 nan 0.000 0.410 248 W N 7.410 128.568 121.300 -0.237 0.000 2.367 248 W HA 0.360 5.016 4.660 -0.006 0.000 0.329 248 W C 0.218 176.460 176.519 -0.463 0.000 1.066 248 W CA -0.985 55.958 57.345 -0.670 0.000 1.435 248 W CB 0.687 29.848 29.460 -0.497 0.000 1.296 248 W HN 0.653 nan 8.180 nan 0.000 0.401 249 I N 3.777 124.238 120.570 -0.182 0.000 2.429 249 I HA 0.178 4.345 4.170 -0.005 0.000 0.247 249 I C 1.429 177.372 176.117 -0.290 0.000 1.099 249 I CA 0.713 61.820 61.300 -0.322 0.000 1.422 249 I CB -0.425 37.327 38.000 -0.414 0.000 1.112 249 I HN 0.312 nan 8.210 nan 0.000 0.430 250 G N -0.681 108.039 108.800 -0.133 0.000 2.680 250 G HA2 0.337 4.294 3.960 -0.005 0.000 0.290 250 G HA3 0.337 4.294 3.960 -0.005 0.000 0.290 250 G C 0.311 175.232 174.900 0.036 0.000 1.355 250 G CA -0.088 44.974 45.100 -0.063 0.000 0.903 250 G HN -0.073 nan 8.290 nan 0.000 0.474 251 T N -0.111 114.438 114.554 -0.008 0.000 2.649 251 T HA -0.230 4.117 4.350 -0.005 0.000 0.268 251 T C 1.355 176.067 174.700 0.021 0.000 1.036 251 T CA 2.218 64.283 62.100 -0.059 0.000 1.157 251 T CB -0.346 68.306 68.868 -0.361 0.000 0.861 251 T HN 0.461 nan 8.240 nan 0.000 0.445 252 Y N -0.032 120.427 120.300 0.265 0.000 2.507 252 Y HA 0.465 5.013 4.550 -0.004 0.000 0.254 252 Y C 0.068 176.115 175.900 0.244 0.000 1.171 252 Y CA -0.617 57.631 58.100 0.246 0.000 1.238 252 Y CB 0.598 39.145 38.460 0.145 0.000 1.148 252 Y HN -0.057 nan 8.280 nan 0.000 0.525 253 V N 0.958 121.052 119.914 0.301 0.000 2.444 253 V HA 0.378 4.495 4.120 -0.005 0.000 0.294 253 V C -0.795 175.323 176.094 0.041 0.000 1.022 253 V CA -1.033 61.406 62.300 0.231 0.000 0.850 253 V CB 1.275 33.229 31.823 0.217 0.000 0.992 253 V HN -0.029 nan 8.190 nan 0.000 0.426 254 F N 1.990 121.952 119.950 0.021 0.000 2.561 254 F HA 0.809 5.332 4.527 -0.006 0.000 0.321 254 F C 0.367 176.118 175.800 -0.081 0.000 1.065 254 F CA -0.809 57.167 58.000 -0.040 0.000 0.934 254 F CB 2.150 41.086 39.000 -0.105 0.000 1.215 254 F HN 0.512 nan 8.300 nan 0.000 0.471 255 A N 3.795 126.655 122.820 0.066 0.000 2.277 255 A HA 0.746 5.063 4.320 -0.005 0.000 0.318 255 A C -0.901 176.697 177.584 0.022 0.000 1.339 255 A CA -0.430 51.591 52.037 -0.028 0.000 0.875 255 A CB -0.211 18.708 19.000 -0.136 0.000 1.158 255 A HN 0.665 nan 8.150 nan 0.000 0.514 256 I N 3.318 123.898 120.570 0.017 0.000 2.330 256 I HA 0.300 4.467 4.170 -0.005 0.000 0.289 256 I C -0.427 175.474 176.117 -0.359 0.000 1.001 256 I CA -0.878 60.309 61.300 -0.188 0.000 1.193 256 I CB 1.769 39.625 38.000 -0.240 0.000 1.345 256 I HN 0.253 nan 8.210 nan 0.000 0.461 257 V N 6.915 126.589 119.914 -0.401 0.000 2.461 257 V HA 0.242 4.359 4.120 -0.005 0.000 0.275 257 V C -0.540 175.222 176.094 -0.553 0.000 1.047 257 V CA -0.331 61.741 62.300 -0.380 0.000 0.955 257 V CB 0.456 32.091 31.823 -0.313 0.000 0.988 257 V HN 0.405 nan 8.190 nan 0.000 0.471 258 Y N 2.631 122.844 120.300 -0.146 0.000 2.409 258 Y HA 0.796 5.343 4.550 -0.005 0.000 0.339 258 Y C 0.374 176.157 175.900 -0.195 0.000 1.033 258 Y CA -0.417 57.560 58.100 -0.205 0.000 1.094 258 Y CB 2.031 40.306 38.460 -0.310 0.000 1.210 258 Y HN 0.780 nan 8.280 nan 0.000 0.456 259 A N 1.063 123.847 122.820 -0.060 0.000 2.593 259 A HA 0.851 5.168 4.320 -0.005 0.000 0.290 259 A C -1.186 176.358 177.584 -0.067 0.000 1.126 259 A CA -0.737 51.251 52.037 -0.082 0.000 0.695 259 A CB 0.485 19.426 19.000 -0.098 0.000 1.290 259 A HN 0.926 nan 8.150 nan 0.000 0.414 260 A N 0.173 122.973 122.820 -0.033 0.000 2.548 260 A HA 0.482 4.799 4.320 -0.005 0.000 0.247 260 A C 1.424 178.995 177.584 -0.021 0.000 1.067 260 A CA 0.588 52.618 52.037 -0.012 0.000 0.757 260 A CB -0.413 18.603 19.000 0.026 0.000 0.996 260 A HN 2.211 nan 8.150 nan 0.000 0.504 261 A N 2.818 125.614 122.820 -0.040 0.000 1.883 261 A HA -0.190 4.127 4.320 -0.005 0.000 0.217 261 A C 1.722 179.289 177.584 -0.029 0.000 1.186 261 A CA 1.898 53.909 52.037 -0.044 0.000 0.624 261 A CB -0.610 18.356 19.000 -0.056 0.000 0.822 261 A HN 0.937 nan 8.150 nan 0.000 0.444 262 D N -1.340 119.046 120.400 -0.023 0.000 2.357 262 D HA 0.039 4.676 4.640 -0.005 0.000 0.216 262 D C 1.293 177.590 176.300 -0.006 0.000 0.973 262 D CA 1.439 55.429 54.000 -0.017 0.000 0.912 262 D CB -0.909 39.881 40.800 -0.017 0.000 0.900 262 D HN 1.087 nan 8.370 nan 0.000 0.501 263 G N -0.490 108.314 108.800 0.007 0.000 2.176 263 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.253 263 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.253 263 G C 0.477 175.405 174.900 0.046 0.000 0.979 263 G CA 0.331 45.444 45.100 0.022 0.000 0.641 263 G HN 0.507 nan 8.290 nan 0.000 0.530 264 T N 0.742 115.323 114.554 0.045 0.000 2.923 264 T HA 0.200 4.547 4.350 -0.005 0.000 0.309 264 T C 1.874 176.647 174.700 0.122 0.000 1.059 264 T CA 0.869 63.005 62.100 0.060 0.000 1.133 264 T CB 0.647 69.547 68.868 0.053 0.000 1.053 264 T HN 0.284 nan 8.240 nan 0.000 0.530 265 L N 1.981 123.260 121.223 0.095 0.000 2.408 265 L HA 0.094 4.431 4.340 -0.005 0.000 0.215 265 L C 2.390 179.387 176.870 0.211 0.000 1.081 265 L CA 0.474 55.380 54.840 0.111 0.000 0.840 265 L CB -0.232 41.780 42.059 -0.078 0.000 1.002 265 L HN 0.554 nan 8.230 nan 0.000 0.468 266 E N 0.165 120.436 120.200 0.118 0.000 2.118 266 E HA -0.103 4.244 4.350 -0.005 0.000 0.195 266 E C 0.498 177.166 176.600 0.113 0.000 0.992 266 E CA 0.864 57.321 56.400 0.096 0.000 0.804 266 E CB -0.167 29.571 29.700 0.063 0.000 0.741 266 E HN 0.290 nan 8.360 nan 0.000 0.458 267 T N 0.956 115.582 114.554 0.120 0.000 2.851 267 T HA 0.265 4.612 4.350 -0.005 0.000 0.298 267 T C 0.095 174.815 174.700 0.033 0.000 0.977 267 T CA -0.401 61.746 62.100 0.077 0.000 1.126 267 T CB 1.155 70.062 68.868 0.065 0.000 0.916 267 T HN 0.098 nan 8.240 nan 0.000 0.529 268 S N 3.917 119.615 115.700 -0.003 0.000 2.525 268 S HA 0.498 4.965 4.470 -0.005 0.000 0.278 268 S C -2.443 172.089 174.600 -0.114 0.000 1.234 268 S CA -1.484 56.668 58.200 -0.081 0.000 1.058 268 S CB 0.525 63.722 63.200 -0.005 0.000 0.983 268 S HN 0.487 nan 8.310 nan 0.000 0.495 269 P HA 0.341 nan 4.420 nan 0.000 0.274 269 P C -1.063 176.184 177.300 -0.088 0.000 1.231 269 P CA -0.242 62.762 63.100 -0.160 0.000 0.790 269 P CB 0.460 32.022 31.700 -0.231 0.000 0.951 270 D N 0.664 121.058 120.400 -0.009 0.000 2.168 270 D HA 0.279 4.916 4.640 -0.005 0.000 0.246 270 D C -0.282 176.012 176.300 -0.010 0.000 1.050 270 D CA -0.346 53.690 54.000 0.059 0.000 0.857 270 D CB 1.547 42.491 40.800 0.240 0.000 1.169 270 D HN -0.014 nan 8.370 nan 0.000 0.453 271 V N 2.410 122.294 119.914 -0.051 0.000 2.407 271 V HA 0.327 4.444 4.120 -0.005 0.000 0.278 271 V C 0.151 176.342 176.094 0.161 0.000 1.037 271 V CA -0.544 61.707 62.300 -0.081 0.000 0.900 271 V CB 1.662 33.352 31.823 -0.222 0.000 0.983 271 V HN 0.249 nan 8.190 nan 0.000 0.459 272 V N 6.107 126.137 119.914 0.193 0.000 2.531 272 V HA 0.448 4.565 4.120 -0.005 0.000 0.301 272 V C -0.197 176.030 176.094 0.222 0.000 1.034 272 V CA -0.722 61.779 62.300 0.335 0.000 0.865 272 V CB 1.993 34.141 31.823 0.541 0.000 0.995 272 V HN 0.735 nan 8.190 nan 0.000 0.424 273 M N 4.378 124.081 119.600 0.172 0.000 2.105 273 M HA 0.526 5.003 4.480 -0.005 0.000 0.350 273 M C 0.183 176.572 176.300 0.148 0.000 1.308 273 M CA -0.330 54.958 55.300 -0.020 0.000 1.108 273 M CB 0.647 33.043 32.600 -0.340 0.000 1.622 273 M HN 0.685 nan 8.290 nan 0.000 0.468 274 A N 4.718 127.634 122.820 0.160 0.000 2.260 274 A HA 0.713 5.030 4.320 -0.005 0.000 0.314 274 A C -0.816 176.797 177.584 0.049 0.000 1.257 274 A CA -0.680 51.384 52.037 0.045 0.000 0.871 274 A CB 0.596 19.644 19.000 0.080 0.000 1.166 274 A HN 0.804 nan 8.150 nan 0.000 0.522 275 L N 3.999 125.200 121.223 -0.038 0.000 2.305 275 L HA 0.626 4.963 4.340 -0.005 0.000 0.284 275 L C -1.007 175.847 176.870 -0.025 0.000 1.013 275 L CA -0.186 54.688 54.840 0.057 0.000 0.819 275 L CB 0.921 43.045 42.059 0.109 0.000 1.227 275 L HN 0.626 nan 8.230 nan 0.000 0.417 276 L N 7.171 128.451 121.223 0.095 0.000 2.325 276 L HA 0.611 4.948 4.340 -0.005 0.000 0.279 276 L C -1.904 175.011 176.870 0.075 0.000 1.054 276 L CA -1.889 53.002 54.840 0.085 0.000 0.804 276 L CB 1.238 43.413 42.059 0.194 0.000 1.200 276 L HN 0.525 nan 8.230 nan 0.000 0.436 277 P HA 0.144 nan 4.420 nan 0.000 0.272 277 P C -0.685 176.544 177.300 -0.118 0.000 1.240 277 P CA -0.347 62.710 63.100 -0.071 0.000 0.791 277 P CB 1.358 33.061 31.700 0.004 0.000 0.978 278 K N 0.625 120.873 120.400 -0.253 0.000 2.190 278 K HA 0.100 4.417 4.320 -0.005 0.000 0.202 278 K C 0.624 177.194 176.600 -0.050 0.000 1.045 278 K CA 0.719 56.860 56.287 -0.243 0.000 0.976 278 K CB 0.104 32.367 32.500 -0.395 0.000 0.849 278 K HN 0.361 nan 8.250 nan 0.000 0.468 279 K N 2.499 122.863 120.400 -0.060 0.000 2.184 279 K HA 0.110 4.427 4.320 -0.005 0.000 0.259 279 K C 0.247 176.905 176.600 0.098 0.000 1.119 279 K CA -0.064 56.240 56.287 0.028 0.000 0.991 279 K CB 0.781 33.300 32.500 0.032 0.000 1.522 279 K HN 0.179 nan 8.250 nan 0.000 0.405 280 E N 1.711 121.961 120.200 0.083 0.000 2.051 280 E HA -0.161 4.186 4.350 -0.005 0.000 0.192 280 E C -0.295 176.361 176.600 0.094 0.000 0.991 280 E CA 1.116 57.572 56.400 0.092 0.000 0.799 280 E CB 0.225 29.966 29.700 0.068 0.000 0.748 280 E HN 0.484 nan 8.360 nan 0.000 0.449 281 E N 1.409 121.649 120.200 0.068 0.000 2.046 281 E HA 0.206 4.553 4.350 -0.005 0.000 0.279 281 E C -0.853 175.770 176.600 0.038 0.000 0.989 281 E CA -0.052 56.369 56.400 0.035 0.000 0.798 281 E CB 0.986 30.698 29.700 0.021 0.000 1.086 281 E HN -0.007 nan 8.360 nan 0.000 0.399 282 K N 3.421 123.810 120.400 -0.018 0.000 2.376 282 K HA 0.470 4.786 4.320 -0.005 0.000 0.257 282 K C -0.789 175.646 176.600 -0.275 0.000 0.939 282 K CA -0.691 55.544 56.287 -0.086 0.000 0.809 282 K CB 1.651 34.082 32.500 -0.116 0.000 1.121 282 K HN 0.459 nan 8.250 nan 0.000 0.425 283 H N 1.330 120.398 119.070 -0.004 0.000 3.042 283 H HA 0.314 4.867 4.556 -0.005 0.000 0.346 283 H C -2.667 172.656 175.328 -0.007 0.000 1.294 283 H CA -1.462 54.581 56.048 -0.008 0.000 1.141 283 H CB 2.408 32.160 29.762 -0.017 0.000 1.872 283 H HN 0.487 nan 8.280 nan 0.000 0.541 284 P HA 0.306 nan 4.420 nan 0.000 0.286 284 P C -0.899 176.415 177.300 0.024 0.000 1.292 284 P CA -0.783 62.355 63.100 0.063 0.000 0.842 284 P CB 1.810 33.545 31.700 0.060 0.000 1.207 285 E N -0.029 120.147 120.200 -0.040 0.000 2.231 285 E HA 0.435 4.782 4.350 -0.005 0.000 0.277 285 E C -0.340 176.103 176.600 -0.263 0.000 0.999 285 E CA -0.458 55.807 56.400 -0.224 0.000 0.827 285 E CB 0.556 29.971 29.700 -0.475 0.000 1.101 285 E HN 0.299 nan 8.360 nan 0.000 0.393 286 I N 2.893 123.318 120.570 -0.242 0.000 2.371 286 I HA 0.202 4.369 4.170 -0.005 0.000 0.290 286 I C -0.586 175.383 176.117 -0.247 0.000 1.028 286 I CA -0.131 61.099 61.300 -0.116 0.000 1.345 286 I CB 0.245 38.245 38.000 -0.001 0.000 1.407 286 I HN 0.352 nan 8.210 nan 0.000 0.501 287 F N 5.750 125.786 119.950 0.144 0.000 2.403 287 F HA 0.405 4.929 4.527 -0.005 0.000 0.355 287 F C -0.239 175.684 175.800 0.204 0.000 1.119 287 F CA -0.917 57.195 58.000 0.187 0.000 1.007 287 F CB 1.531 40.647 39.000 0.193 0.000 1.194 287 F HN 0.043 nan 8.300 nan 0.000 0.443 288 V N 3.008 123.115 119.914 0.321 0.000 2.311 288 V HA 0.243 4.360 4.120 -0.005 0.000 0.275 288 V C 0.033 176.203 176.094 0.127 0.000 1.022 288 V CA -0.946 61.452 62.300 0.164 0.000 0.830 288 V CB 0.745 32.658 31.823 0.150 0.000 1.012 288 V HN 0.606 nan 8.190 nan 0.000 0.452 289 N N 2.699 121.400 118.700 0.002 0.000 2.497 289 N HA 0.265 5.002 4.740 -0.005 0.000 0.268 289 N C 0.041 175.452 175.510 -0.164 0.000 1.171 289 N CA 0.043 53.091 53.050 -0.003 0.000 0.948 289 N CB 0.818 39.196 38.487 -0.182 0.000 1.069 289 N HN 0.530 nan 8.380 nan 0.000 0.460 290 F N 3.167 123.133 119.950 0.026 0.000 2.704 290 F HA 0.234 4.758 4.527 -0.005 0.000 0.304 290 F C 1.373 177.189 175.800 0.026 0.000 1.094 290 F CA -0.138 57.876 58.000 0.024 0.000 1.275 290 F CB 0.136 39.146 39.000 0.017 0.000 1.073 290 F HN 0.303 nan 8.300 nan 0.000 0.586 291 M N -0.625 119.065 119.600 0.150 0.000 7.319 291 M HA -0.370 4.107 4.480 -0.005 0.000 0.311 291 M C 0.361 176.736 176.300 0.125 0.000 0.480 291 M CA 1.280 56.644 55.300 0.107 0.000 1.311 291 M CB -1.375 31.268 32.600 0.072 0.000 0.421 291 M HN 0.137 nan 8.290 nan 0.000 0.799 292 E N 3.813 124.098 120.200 0.141 0.000 1.963 292 E HA 0.240 4.587 4.350 -0.005 0.000 0.274 292 E C -1.584 175.157 176.600 0.235 0.000 1.061 292 E CA -1.412 55.097 56.400 0.182 0.000 0.847 292 E CB 0.690 30.497 29.700 0.178 0.000 1.083 292 E HN 0.205 nan 8.360 nan 0.000 0.402 293 P HA -0.008 nan 4.420 nan 0.000 0.224 293 P C -0.181 177.267 177.300 0.247 0.000 1.157 293 P CA 0.125 63.370 63.100 0.242 0.000 0.799 293 P CB 0.292 32.101 31.700 0.182 0.000 0.809 294 C N 0.814 120.295 119.300 0.302 0.000 2.251 294 C HA 0.348 4.805 4.460 -0.005 0.000 0.323 294 C C 0.089 175.207 174.990 0.212 0.000 1.241 294 C CA -1.080 58.061 59.018 0.206 0.000 1.601 294 C CB -1.712 26.071 27.740 0.072 0.000 2.251 294 C HN 0.206 nan 8.230 nan 0.000 0.488 295 Y N 2.630 122.991 120.300 0.101 0.000 2.677 295 Y HA 0.383 4.930 4.550 -0.005 0.000 0.335 295 Y C 0.974 176.927 175.900 0.090 0.000 1.162 295 Y CA 0.549 58.707 58.100 0.097 0.000 1.483 295 Y CB 0.360 38.866 38.460 0.077 0.000 1.209 295 Y HN 0.852 nan 8.280 nan 0.000 0.528 296 G N 4.043 112.518 108.800 -0.542 0.000 2.354 296 G HA2 0.319 4.276 3.960 -0.005 0.000 0.266 296 G HA3 0.319 4.276 3.960 -0.005 0.000 0.266 296 G C 0.397 174.972 174.900 -0.541 0.000 1.242 296 G CA 0.101 44.976 45.100 -0.376 0.000 0.923 296 G HN 0.844 nan 8.290 nan 0.000 0.476 297 S N 0.468 116.042 115.700 -0.210 0.000 2.554 297 S HA 0.082 4.549 4.470 -0.005 0.000 0.227 297 S C 0.958 175.540 174.600 -0.031 0.000 1.050 297 S CA -0.061 58.090 58.200 -0.081 0.000 0.927 297 S CB 0.041 63.271 63.200 0.051 0.000 0.859 297 S HN 0.675 nan 8.310 nan 0.000 0.494 298 C N 3.469 122.751 119.300 -0.029 0.000 2.366 298 C HA 0.800 5.257 4.460 -0.005 0.000 0.345 298 C C 1.360 176.337 174.990 -0.022 0.000 1.209 298 C CA 0.326 59.334 59.018 -0.017 0.000 2.050 298 C CB 1.071 28.802 27.740 -0.015 0.000 2.359 298 C HN 0.629 nan 8.230 nan 0.000 0.527 299 T N 0.185 114.725 114.554 -0.024 0.000 3.231 299 T HA 0.278 4.625 4.350 -0.005 0.000 0.292 299 T C 0.713 175.377 174.700 -0.060 0.000 1.001 299 T CA -0.013 62.065 62.100 -0.036 0.000 0.920 299 T CB -0.111 68.756 68.868 -0.002 0.000 1.140 299 T HN 0.815 nan 8.240 nan 0.000 0.525 300 E N 1.296 121.463 120.200 -0.056 0.000 2.102 300 E HA 0.167 4.514 4.350 -0.005 0.000 0.190 300 E C 0.784 177.340 176.600 -0.074 0.000 0.971 300 E CA 0.148 56.518 56.400 -0.051 0.000 0.821 300 E CB 0.368 30.051 29.700 -0.028 0.000 0.777 300 E HN 0.412 nan 8.360 nan 0.000 0.460 301 R N 1.688 122.137 120.500 -0.084 0.000 2.582 301 R HA 0.106 4.443 4.340 -0.005 0.000 0.271 301 R C 0.145 176.351 176.300 -0.157 0.000 1.078 301 R CA -0.351 55.701 56.100 -0.080 0.000 1.127 301 R CB 0.560 30.837 30.300 -0.038 0.000 1.038 301 R HN 0.049 nan 8.270 nan 0.000 0.500 302 Q N 2.389 122.133 119.800 -0.093 0.000 2.330 302 Q HA -0.024 4.313 4.340 -0.005 0.000 0.279 302 Q C -0.221 175.738 176.000 -0.069 0.000 1.024 302 Q CA 0.623 56.369 55.803 -0.094 0.000 0.900 302 Q CB 0.403 29.130 28.738 -0.019 0.000 1.221 302 Q HN 0.404 nan 8.270 nan 0.000 0.396 303 H N 2.576 121.679 119.070 0.056 0.000 2.886 303 H HA 0.083 4.635 4.556 -0.005 0.000 0.329 303 H C -0.147 175.250 175.328 0.114 0.000 1.044 303 H CA 0.722 56.824 56.048 0.091 0.000 1.456 303 H CB 0.400 30.212 29.762 0.083 0.000 1.464 303 H HN 0.402 nan 8.280 nan 0.000 0.573 304 H N 3.431 122.588 119.070 0.145 0.000 3.099 304 H HA 0.137 4.690 4.556 -0.005 0.000 0.342 304 H C -1.701 173.577 175.328 -0.083 0.000 1.054 304 H CA -0.548 55.476 56.048 -0.041 0.000 1.328 304 H CB 0.274 29.931 29.762 -0.174 0.000 1.876 304 H HN 0.524 nan 8.280 nan 0.000 0.495 305 Y N 4.695 125.087 120.300 0.153 0.000 2.342 305 Y HA 0.237 4.784 4.550 -0.006 0.000 0.338 305 Y C -0.545 175.338 175.900 -0.028 0.000 0.965 305 Y CA -0.491 57.645 58.100 0.060 0.000 1.159 305 Y CB 0.697 39.186 38.460 0.049 0.000 1.157 305 Y HN 0.490 nan 8.280 nan 0.000 0.486 306 Y N 5.605 125.954 120.300 0.082 0.000 2.585 306 Y HA 0.321 4.868 4.550 -0.005 0.000 0.354 306 Y C -0.336 175.637 175.900 0.121 0.000 1.024 306 Y CA -0.392 57.747 58.100 0.065 0.000 1.321 306 Y CB -0.071 38.345 38.460 -0.074 0.000 1.151 306 Y HN 0.307 nan 8.280 nan 0.000 0.525 307 L N 2.697 124.070 121.223 0.249 0.000 2.322 307 L HA 0.659 4.996 4.340 -0.005 0.000 0.279 307 L C 0.009 177.002 176.870 0.206 0.000 1.036 307 L CA -0.535 54.431 54.840 0.209 0.000 0.807 307 L CB 1.623 43.780 42.059 0.162 0.000 1.226 307 L HN 0.402 nan 8.230 nan 0.000 0.433 308 S N 0.822 116.642 115.700 0.201 0.000 2.571 308 S HA 0.426 4.893 4.470 -0.005 0.000 0.284 308 S C -1.485 173.267 174.600 0.253 0.000 1.128 308 S CA -0.493 57.837 58.200 0.216 0.000 0.970 308 S CB 1.438 64.752 63.200 0.191 0.000 1.039 308 S HN 0.398 nan 8.310 nan 0.000 0.485 309 Y N 4.104 124.477 120.300 0.122 0.000 2.326 309 Y HA 0.595 5.142 4.550 -0.005 0.000 0.337 309 Y C -0.681 175.287 175.900 0.113 0.000 1.023 309 Y CA -0.952 57.222 58.100 0.124 0.000 1.143 309 Y CB 0.451 38.980 38.460 0.115 0.000 1.183 309 Y HN 0.540 nan 8.280 nan 0.000 0.485 310 I N 6.996 127.278 120.570 -0.480 0.000 2.328 310 I HA 0.160 4.327 4.170 -0.005 0.000 0.287 310 I C 0.992 176.607 176.117 -0.836 0.000 1.012 310 I CA -0.243 60.779 61.300 -0.464 0.000 1.195 310 I CB 1.606 39.483 38.000 -0.206 0.000 1.350 310 I HN 0.775 nan 8.210 nan 0.000 0.464 311 E N 4.300 124.093 120.200 -0.678 0.000 2.047 311 E HA -0.204 4.143 4.350 -0.005 0.000 0.191 311 E C 1.321 177.811 176.600 -0.183 0.000 0.987 311 E CA 1.504 57.656 56.400 -0.413 0.000 0.799 311 E CB 0.401 30.075 29.700 -0.043 0.000 0.752 311 E HN 0.640 nan 8.360 nan 0.000 0.449 312 E N -0.092 119.984 120.200 -0.206 0.000 2.136 312 E HA -0.216 4.131 4.350 -0.005 0.000 0.202 312 E C 1.390 178.062 176.600 0.121 0.000 1.019 312 E CA 1.683 58.010 56.400 -0.121 0.000 0.819 312 E CB -0.340 29.152 29.700 -0.347 0.000 0.739 312 E HN 0.518 nan 8.360 nan 0.000 0.458 313 W N 0.004 121.295 121.300 -0.015 0.000 3.220 313 W HA 0.256 4.913 4.660 -0.005 0.000 0.328 313 W C -0.045 176.463 176.519 -0.019 0.000 1.205 313 W CA -0.130 57.235 57.345 0.033 0.000 1.773 313 W CB -0.391 29.129 29.460 0.099 0.000 1.086 313 W HN 0.066 nan 8.180 nan 0.000 0.622 314 D N 1.170 121.617 120.400 0.078 0.000 2.697 314 D HA -0.184 4.453 4.640 -0.005 0.000 0.235 314 D C -0.756 175.589 176.300 0.075 0.000 1.167 314 D CA 1.070 55.110 54.000 0.067 0.000 0.656 314 D CB -1.119 39.727 40.800 0.078 0.000 1.025 314 D HN 0.116 nan 8.370 nan 0.000 0.419 315 L N -3.173 118.092 121.223 0.070 0.000 2.409 315 L HA 0.852 5.189 4.340 -0.005 0.000 0.255 315 L C -0.698 176.303 176.870 0.219 0.000 1.027 315 L CA -1.186 53.742 54.840 0.147 0.000 0.834 315 L CB 1.593 43.575 42.059 -0.129 0.000 1.426 315 L HN -0.222 nan 8.230 nan 0.000 0.411 316 V N 1.805 121.865 119.914 0.244 0.000 2.483 316 V HA 0.508 4.625 4.120 -0.005 0.000 0.295 316 V C -0.107 176.037 176.094 0.083 0.000 1.035 316 V CA -0.500 61.914 62.300 0.191 0.000 0.896 316 V CB 1.702 33.589 31.823 0.107 0.000 0.986 316 V HN 0.632 nan 8.190 nan 0.000 0.447 317 L N 4.449 125.748 121.223 0.127 0.000 2.264 317 L HA 0.719 5.056 4.340 -0.005 0.000 0.289 317 L C 0.336 177.279 176.870 0.122 0.000 1.044 317 L CA -0.220 54.698 54.840 0.130 0.000 0.807 317 L CB 1.303 43.471 42.059 0.182 0.000 1.192 317 L HN 0.750 nan 8.230 nan 0.000 0.425 318 A N 3.462 126.343 122.820 0.103 0.000 2.330 318 A HA 0.905 5.222 4.320 -0.005 0.000 0.327 318 A C -0.485 177.147 177.584 0.080 0.000 1.155 318 A CA -0.393 51.738 52.037 0.157 0.000 0.803 318 A CB 1.516 20.655 19.000 0.232 0.000 1.208 318 A HN 0.760 nan 8.150 nan 0.000 0.477 319 A N 1.145 123.990 122.820 0.042 0.000 2.449 319 A HA 0.803 5.120 4.320 -0.005 0.000 0.302 319 A C -0.356 177.082 177.584 -0.242 0.000 1.048 319 A CA -0.236 51.751 52.037 -0.084 0.000 0.708 319 A CB 1.562 20.519 19.000 -0.073 0.000 1.274 319 A HN 1.487 nan 8.150 nan 0.000 0.410 320 S N 0.599 116.076 115.700 -0.371 0.000 2.513 320 S HA 0.587 5.054 4.470 -0.005 0.000 0.299 320 S C 1.088 175.623 174.600 -0.107 0.000 1.087 320 S CA 0.162 58.043 58.200 -0.533 0.000 1.012 320 S CB 1.574 64.323 63.200 -0.751 0.000 1.044 320 S HN 1.815 nan 8.310 nan 0.000 0.485 321 A N 3.387 126.234 122.820 0.046 0.000 2.019 321 A HA 0.173 4.490 4.320 -0.005 0.000 0.219 321 A C 1.793 179.399 177.584 0.038 0.000 1.164 321 A CA 1.692 53.798 52.037 0.114 0.000 0.644 321 A CB -0.755 18.347 19.000 0.169 0.000 0.805 321 A HN 1.204 nan 8.150 nan 0.000 0.449 322 A N -1.411 121.431 122.820 0.038 0.000 2.345 322 A HA 0.528 4.845 4.320 -0.005 0.000 0.225 322 A C 0.787 178.370 177.584 -0.002 0.000 1.243 322 A CA 0.734 52.791 52.037 0.033 0.000 0.875 322 A CB -0.248 18.832 19.000 0.133 0.000 0.929 322 A HN 0.542 nan 8.150 nan 0.000 0.502 323 S N -1.664 114.023 115.700 -0.021 0.000 2.564 323 S HA 0.446 4.913 4.470 -0.005 0.000 0.274 323 S C 0.679 175.269 174.600 -0.017 0.000 1.124 323 S CA 0.377 58.569 58.200 -0.014 0.000 0.869 323 S CB 1.325 64.517 63.200 -0.013 0.000 1.105 323 S HN 0.485 nan 8.310 nan 0.000 0.472 324 T N -0.274 114.288 114.554 0.013 0.000 3.069 324 T HA 0.283 4.630 4.350 -0.005 0.000 0.252 324 T C 0.325 175.013 174.700 -0.021 0.000 1.053 324 T CA -0.049 62.051 62.100 0.001 0.000 0.964 324 T CB -0.465 68.420 68.868 0.029 0.000 1.005 324 T HN 0.748 nan 8.240 nan 0.000 0.532 325 E N 0.803 120.994 120.200 -0.015 0.000 2.207 325 E HA 0.605 4.952 4.350 -0.005 0.000 0.270 325 E C -1.379 175.165 176.600 -0.093 0.000 0.927 325 E CA -1.198 55.174 56.400 -0.047 0.000 0.799 325 E CB 2.171 31.884 29.700 0.021 0.000 1.172 325 E HN -0.025 nan 8.360 nan 0.000 0.404 326 V N 2.628 122.427 119.914 -0.192 0.000 2.370 326 V HA 0.318 4.435 4.120 -0.005 0.000 0.279 326 V C 0.080 176.124 176.094 -0.082 0.000 1.029 326 V CA -0.422 61.755 62.300 -0.204 0.000 0.870 326 V CB 0.736 32.284 31.823 -0.459 0.000 0.984 326 V HN 0.834 nan 8.190 nan 0.000 0.451 327 S N 5.662 121.378 115.700 0.027 0.000 2.704 327 S HA 0.825 5.292 4.470 -0.005 0.000 0.305 327 S C -0.690 173.955 174.600 0.075 0.000 1.107 327 S CA -0.841 57.416 58.200 0.095 0.000 0.993 327 S CB 1.909 65.176 63.200 0.111 0.000 1.110 327 S HN 0.441 nan 8.310 nan 0.000 0.534 328 I N 1.016 121.598 120.570 0.021 0.000 2.433 328 I HA 0.369 4.536 4.170 -0.005 0.000 0.292 328 I C -0.983 174.969 176.117 -0.275 0.000 1.001 328 I CA -0.748 60.458 61.300 -0.156 0.000 1.119 328 I CB 1.681 39.474 38.000 -0.345 0.000 1.289 328 I HN 0.456 nan 8.210 nan 0.000 0.438 329 L N 6.297 127.354 121.223 -0.276 0.000 2.324 329 L HA 0.647 4.984 4.340 -0.005 0.000 0.274 329 L C 0.007 176.868 176.870 -0.015 0.000 1.012 329 L CA -0.422 54.249 54.840 -0.281 0.000 0.859 329 L CB 1.296 43.054 42.059 -0.503 0.000 1.224 329 L HN 0.642 nan 8.230 nan 0.000 0.429 330 A N 3.790 126.480 122.820 -0.217 0.000 2.306 330 A HA 0.734 5.051 4.320 -0.005 0.000 0.330 330 A C -0.339 177.189 177.584 -0.093 0.000 1.146 330 A CA -0.669 51.211 52.037 -0.262 0.000 0.827 330 A CB 1.298 19.745 19.000 -0.922 0.000 1.178 330 A HN 0.764 nan 8.150 nan 0.000 0.490 331 R N 1.281 121.492 120.500 -0.482 0.000 2.265 331 R HA 0.359 4.696 4.340 -0.005 0.000 0.319 331 R C -0.291 175.814 176.300 -0.325 0.000 1.006 331 R CA -0.248 55.312 56.100 -0.900 0.000 0.880 331 R CB 0.538 30.012 30.300 -1.376 0.000 1.077 331 R HN 0.869 nan 8.270 nan 0.000 0.454 332 Q N 1.189 120.864 119.800 -0.208 0.000 2.474 332 Q HA -0.002 4.335 4.340 -0.005 0.000 0.256 332 Q C 1.139 177.098 176.000 -0.067 0.000 1.048 332 Q CA 0.500 56.274 55.803 -0.048 0.000 0.922 332 Q CB 1.027 29.768 28.738 0.006 0.000 1.288 332 Q HN 0.913 nan 8.270 nan 0.000 0.484 333 S N 0.613 116.306 115.700 -0.010 0.000 2.419 333 S HA -0.214 4.253 4.470 -0.005 0.000 0.235 333 S C 1.241 175.833 174.600 -0.013 0.000 1.019 333 S CA 1.501 59.698 58.200 -0.006 0.000 0.982 333 S CB -0.293 62.915 63.200 0.014 0.000 0.789 333 S HN 0.835 nan 8.310 nan 0.000 0.490 334 D N 1.540 121.931 120.400 -0.014 0.000 2.182 334 D HA -0.252 4.385 4.640 -0.005 0.000 0.201 334 D C 0.794 177.081 176.300 -0.023 0.000 0.986 334 D CA 1.432 55.426 54.000 -0.010 0.000 0.847 334 D CB -1.088 39.712 40.800 0.001 0.000 0.942 334 D HN 0.686 nan 8.370 nan 0.000 0.467 335 Q N -1.369 118.393 119.800 -0.062 0.000 2.493 335 Q HA -0.184 4.153 4.340 -0.005 0.000 0.278 335 Q C 0.073 176.047 176.000 -0.043 0.000 1.216 335 Q CA 0.638 56.387 55.803 -0.090 0.000 0.875 335 Q CB -1.958 26.755 28.738 -0.042 0.000 1.262 335 Q HN 0.413 nan 8.270 nan 0.000 0.468 336 I N -1.344 119.210 120.570 -0.027 0.000 4.607 336 I HA 0.102 4.269 4.170 -0.005 0.000 0.324 336 I C 0.215 176.401 176.117 0.114 0.000 1.279 336 I CA 0.351 61.685 61.300 0.056 0.000 1.286 336 I CB 0.577 38.609 38.000 0.053 0.000 1.265 336 I HN 0.089 nan 8.210 nan 0.000 0.446 337 N N -0.718 118.002 118.700 0.033 0.000 2.362 337 N HA 0.532 5.269 4.740 -0.005 0.000 0.299 337 N C -1.639 173.879 175.510 0.013 0.000 1.170 337 N CA -0.368 52.767 53.050 0.140 0.000 0.825 337 N CB 1.064 39.628 38.487 0.129 0.000 1.299 337 N HN -0.072 nan 8.380 nan 0.000 0.502 338 W N 0.245 121.669 121.300 0.207 0.000 2.761 338 W HA 0.424 5.081 4.660 -0.005 0.000 0.340 338 W C -0.196 176.530 176.519 0.345 0.000 1.072 338 W CA -0.690 56.817 57.345 0.271 0.000 1.215 338 W CB 1.091 30.770 29.460 0.365 0.000 1.420 338 W HN 0.408 nan 8.180 nan 0.000 0.519 339 E N 0.137 120.626 120.200 0.482 0.000 2.277 339 E HA 0.682 5.029 4.350 -0.005 0.000 0.266 339 E C -0.673 176.149 176.600 0.369 0.000 0.901 339 E CA -1.061 55.599 56.400 0.433 0.000 0.782 339 E CB 1.826 31.744 29.700 0.364 0.000 1.228 339 E HN 0.231 nan 8.360 nan 0.000 0.424 340 S N 1.341 117.300 115.700 0.432 0.000 2.554 340 S HA 0.393 4.860 4.470 -0.005 0.000 0.278 340 S C -0.653 174.152 174.600 0.342 0.000 1.242 340 S CA -0.861 57.493 58.200 0.257 0.000 1.051 340 S CB 0.331 63.725 63.200 0.325 0.000 0.986 340 S HN 0.511 nan 8.310 nan 0.000 0.502 341 W N 1.732 123.086 121.300 0.091 0.000 2.449 341 W HA 0.598 5.255 4.660 -0.004 0.000 0.331 341 W C -0.979 175.576 176.519 0.060 0.000 1.119 341 W CA -1.525 55.849 57.345 0.049 0.000 1.240 341 W CB 0.742 30.187 29.460 -0.026 0.000 1.251 341 W HN 0.451 nan 8.180 nan 0.000 0.576 342 L N 3.499 124.888 121.223 0.276 0.000 2.313 342 L HA 0.509 4.846 4.340 -0.005 0.000 0.283 342 L C -0.220 176.731 176.870 0.136 0.000 1.013 342 L CA -0.579 54.367 54.840 0.176 0.000 0.816 342 L CB 0.765 42.898 42.059 0.123 0.000 1.236 342 L HN 0.100 nan 8.230 nan 0.000 0.419 343 L N 1.494 122.805 121.223 0.147 0.000 2.333 343 L HA 0.532 4.869 4.340 -0.005 0.000 0.269 343 L C 0.172 177.102 176.870 0.101 0.000 1.010 343 L CA -1.069 53.849 54.840 0.131 0.000 0.818 343 L CB 1.703 43.887 42.059 0.208 0.000 1.306 343 L HN 0.528 nan 8.230 nan 0.000 0.430 344 E N 0.876 121.120 120.200 0.073 0.000 2.568 344 E HA -0.112 4.235 4.350 -0.005 0.000 0.262 344 E C -0.065 176.580 176.600 0.075 0.000 0.961 344 E CA -0.043 56.391 56.400 0.057 0.000 0.945 344 E CB 0.580 30.303 29.700 0.039 0.000 0.924 344 E HN 0.457 nan 8.360 nan 0.000 0.467 345 D N 1.239 121.676 120.400 0.061 0.000 2.190 345 D HA -0.166 4.471 4.640 -0.005 0.000 0.200 345 D C 1.671 178.018 176.300 0.078 0.000 0.992 345 D CA 1.655 55.694 54.000 0.066 0.000 0.854 345 D CB -0.265 40.564 40.800 0.048 0.000 0.936 345 D HN 0.434 nan 8.370 nan 0.000 0.462 346 S N -1.164 114.579 115.700 0.071 0.000 2.607 346 S HA 0.070 4.537 4.470 -0.005 0.000 0.224 346 S C 1.197 175.861 174.600 0.108 0.000 0.969 346 S CA -0.011 58.236 58.200 0.079 0.000 0.927 346 S CB 0.221 63.455 63.200 0.057 0.000 0.772 346 S HN -0.068 nan 8.310 nan 0.000 0.533 347 S N 1.033 116.808 115.700 0.125 0.000 2.809 347 S HA 0.381 4.848 4.470 -0.005 0.000 0.248 347 S C -0.084 174.671 174.600 0.258 0.000 1.071 347 S CA -0.763 57.536 58.200 0.165 0.000 1.059 347 S CB 0.407 63.673 63.200 0.110 0.000 0.923 347 S HN 0.434 nan 8.310 nan 0.000 0.516 348 R N 1.173 121.807 120.500 0.224 0.000 2.720 348 R HA 0.763 5.100 4.340 -0.005 0.000 0.272 348 R C -0.426 175.847 176.300 -0.045 0.000 0.991 348 R CA -0.627 55.600 56.100 0.212 0.000 1.010 348 R CB 1.012 31.385 30.300 0.122 0.000 1.141 348 R HN 0.211 nan 8.270 nan 0.000 0.494 349 A N 2.039 124.560 122.820 -0.500 0.000 2.341 349 A HA 0.318 4.635 4.320 -0.005 0.000 0.326 349 A C -0.699 176.552 177.584 -0.555 0.000 1.402 349 A CA -0.410 50.883 52.037 -1.239 0.000 0.957 349 A CB 0.199 17.915 19.000 -2.141 0.000 1.151 349 A HN 0.725 nan 8.150 nan 0.000 0.533 350 E N 1.702 121.779 120.200 -0.206 0.000 2.317 350 E HA 0.508 4.855 4.350 -0.005 0.000 0.270 350 E C -1.083 175.547 176.600 0.050 0.000 0.885 350 E CA -0.716 55.650 56.400 -0.056 0.000 0.760 350 E CB 2.207 31.908 29.700 0.002 0.000 1.227 350 E HN 0.636 nan 8.360 nan 0.000 0.434 351 L N 3.513 124.751 121.223 0.025 0.000 2.395 351 L HA 0.358 4.695 4.340 -0.005 0.000 0.269 351 L C -1.864 175.030 176.870 0.041 0.000 1.133 351 L CA -1.764 53.101 54.840 0.042 0.000 0.812 351 L CB 0.374 42.434 42.059 0.003 0.000 1.125 351 L HN 0.318 nan 8.230 nan 0.000 0.452 352 P HA 0.063 nan 4.420 nan 0.000 0.272 352 P C -0.675 176.636 177.300 0.019 0.000 1.240 352 P CA -0.326 62.789 63.100 0.025 0.000 0.791 352 P CB 0.790 32.495 31.700 0.008 0.000 0.978 353 V N 1.248 121.173 119.914 0.019 0.000 2.607 353 V HA 0.192 4.309 4.120 -0.005 0.000 0.289 353 V C 1.307 177.408 176.094 0.011 0.000 1.053 353 V CA -0.164 62.147 62.300 0.017 0.000 0.996 353 V CB 0.899 32.734 31.823 0.020 0.000 0.995 353 V HN 0.800 nan 8.190 nan 0.000 0.476 354 T N 0.006 114.566 114.554 0.010 0.000 2.788 354 T HA 0.104 4.451 4.350 -0.005 0.000 0.287 354 T C 0.894 175.599 174.700 0.007 0.000 1.007 354 T CA -0.348 61.756 62.100 0.008 0.000 1.005 354 T CB 0.694 69.568 68.868 0.009 0.000 1.012 354 T HN 0.612 nan 8.240 nan 0.000 0.530 355 D N -0.016 120.387 120.400 0.006 0.000 2.218 355 D HA -0.065 4.572 4.640 -0.005 0.000 0.204 355 D C 1.497 177.801 176.300 0.007 0.000 0.976 355 D CA 1.044 55.047 54.000 0.005 0.000 0.853 355 D CB 0.008 40.810 40.800 0.004 0.000 0.939 355 D HN 0.585 nan 8.370 nan 0.000 0.481 356 K N -0.268 120.137 120.400 0.008 0.000 2.504 356 K HA 0.090 4.407 4.320 -0.005 0.000 0.199 356 K C 0.604 177.210 176.600 0.010 0.000 1.028 356 K CA 0.138 56.430 56.287 0.009 0.000 1.164 356 K CB 0.503 33.008 32.500 0.009 0.000 0.877 356 K HN -0.119 nan 8.250 nan 0.000 0.508 357 S N 0.838 116.545 115.700 0.011 0.000 3.084 357 S HA -0.108 4.359 4.470 -0.005 0.000 0.277 357 S C -0.232 174.378 174.600 0.016 0.000 1.295 357 S CA 0.980 59.188 58.200 0.013 0.000 1.170 357 S CB -0.750 62.458 63.200 0.013 0.000 1.412 357 S HN 0.463 nan 8.310 nan 0.000 0.669 358 D N 1.889 122.298 120.400 0.015 0.000 2.294 358 D HA 0.400 5.037 4.640 -0.005 0.000 0.250 358 D C -0.046 176.265 176.300 0.017 0.000 1.058 358 D CA -0.348 53.661 54.000 0.016 0.000 0.950 358 D CB 0.522 41.330 40.800 0.013 0.000 1.158 358 D HN 0.220 nan 8.370 nan 0.000 0.453 359 D N -0.032 120.380 120.400 0.019 0.000 2.389 359 D HA 0.115 4.752 4.640 -0.005 0.000 0.247 359 D C 0.108 176.415 176.300 0.012 0.000 1.128 359 D CA 0.146 54.157 54.000 0.020 0.000 0.884 359 D CB 0.598 41.412 40.800 0.024 0.000 1.194 359 D HN 0.172 nan 8.370 nan 0.000 0.441 360 S N 2.051 117.757 115.700 0.009 0.000 2.489 360 S HA 0.673 5.140 4.470 -0.005 0.000 0.291 360 S C -0.184 174.412 174.600 -0.006 0.000 1.151 360 S CA -0.888 57.313 58.200 0.003 0.000 1.082 360 S CB 0.935 64.136 63.200 0.002 0.000 1.019 360 S HN 0.325 nan 8.310 nan 0.000 0.492 361 L N 2.656 123.871 121.223 -0.013 0.000 2.303 361 L HA 0.672 5.009 4.340 -0.005 0.000 0.266 361 L C -2.357 174.479 176.870 -0.057 0.000 1.011 361 L CA -2.973 51.849 54.840 -0.029 0.000 0.818 361 L CB 2.062 44.112 42.059 -0.015 0.000 1.326 361 L HN 0.466 nan 8.230 nan 0.000 0.435 362 P HA 0.195 nan 4.420 nan 0.000 0.275 362 P C -0.515 176.646 177.300 -0.232 0.000 1.227 362 P CA -0.180 62.786 63.100 -0.224 0.000 0.781 362 P CB 1.341 32.816 31.700 -0.375 0.000 0.906 363 M N 0.611 120.067 119.600 -0.239 0.000 2.249 363 M HA 0.311 4.788 4.480 -0.005 0.000 0.318 363 M C 0.682 176.856 176.300 -0.210 0.000 0.930 363 M CA 0.339 55.558 55.300 -0.136 0.000 1.080 363 M CB 1.312 33.903 32.600 -0.014 0.000 1.797 363 M HN 0.483 nan 8.290 nan 0.000 0.619 364 G N 0.498 109.086 108.800 -0.353 0.000 2.759 364 G HA2 0.591 4.548 3.960 -0.005 0.000 0.297 364 G HA3 0.591 4.548 3.960 -0.005 0.000 0.297 364 G C -1.758 172.947 174.900 -0.324 0.000 1.434 364 G CA -0.434 44.490 45.100 -0.294 0.000 0.980 364 G HN -0.094 nan 8.290 nan 0.000 0.531 365 V N 0.773 120.544 119.914 -0.238 0.000 2.789 365 V HA 0.882 4.999 4.120 -0.005 0.000 0.311 365 V C 0.046 176.148 176.094 0.012 0.000 1.073 365 V CA -0.727 61.501 62.300 -0.121 0.000 0.921 365 V CB 1.452 33.199 31.823 -0.126 0.000 1.009 365 V HN 1.539 nan 8.190 nan 0.000 0.426 366 V N 1.549 121.483 119.914 0.033 0.000 3.242 366 V HA 0.865 4.982 4.120 -0.005 0.000 0.298 366 V C -1.474 174.660 176.094 0.066 0.000 1.352 366 V CA -0.777 61.568 62.300 0.074 0.000 1.052 366 V CB 2.160 34.030 31.823 0.078 0.000 1.101 366 V HN 0.576 nan 8.190 nan 0.000 0.446 367 V N 2.022 121.985 119.914 0.082 0.000 2.443 367 V HA 0.521 4.638 4.120 -0.005 0.000 0.293 367 V C -0.772 175.303 176.094 -0.031 0.000 1.021 367 V CA -0.044 62.263 62.300 0.011 0.000 0.848 367 V CB 1.249 33.092 31.823 0.034 0.000 0.998 367 V HN 1.156 nan 8.190 nan 0.000 0.424 368 D N 2.684 123.012 120.400 -0.120 0.000 2.210 368 D HA 0.384 5.021 4.640 -0.005 0.000 0.249 368 D C -0.096 176.041 176.300 -0.273 0.000 1.078 368 D CA -0.014 53.940 54.000 -0.076 0.000 0.875 368 D CB 1.242 42.023 40.800 -0.031 0.000 1.175 368 D HN 0.483 nan 8.370 nan 0.000 0.440 369 Y N 0.761 121.075 120.300 0.024 0.000 2.445 369 Y HA 0.079 4.625 4.550 -0.005 0.000 0.247 369 Y C 2.394 178.311 175.900 0.029 0.000 1.129 369 Y CA 0.329 58.440 58.100 0.019 0.000 1.251 369 Y CB 0.316 38.768 38.460 -0.012 0.000 1.176 369 Y HN 0.558 nan 8.280 nan 0.000 0.522 370 T N -2.189 112.450 114.554 0.142 0.000 2.951 370 T HA -0.076 4.271 4.350 -0.005 0.000 0.268 370 T C 0.956 175.705 174.700 0.081 0.000 1.073 370 T CA 0.658 62.820 62.100 0.103 0.000 1.134 370 T CB -0.318 68.599 68.868 0.083 0.000 0.884 370 T HN 0.069 nan 8.240 nan 0.000 0.479 387 P HA 0.424 nan 4.420 nan 0.000 0.269 387 P C -0.760 176.528 177.300 -0.021 0.000 1.215 387 P CA -0.140 62.832 63.100 -0.214 0.000 0.780 387 P CB 0.626 32.108 31.700 -0.364 0.000 0.898 388 V N 2.929 122.764 119.914 -0.131 0.000 2.531 388 V HA 0.247 4.364 4.120 -0.005 0.000 0.301 388 V C -0.115 175.979 176.094 0.000 0.000 1.034 388 V CA -0.805 61.483 62.300 -0.019 0.000 0.865 388 V CB 1.673 33.443 31.823 -0.089 0.000 0.995 388 V HN 0.395 nan 8.190 nan 0.000 0.424 389 L N 6.084 127.394 121.223 0.144 0.000 2.371 389 L HA 0.659 4.996 4.340 -0.005 0.000 0.272 389 L C -0.303 176.641 176.870 0.122 0.000 1.124 389 L CA 0.589 55.525 54.840 0.160 0.000 0.816 389 L CB 0.961 43.175 42.059 0.259 0.000 1.129 389 L HN 0.679 nan 8.230 nan 0.000 0.448 390 M N 5.808 125.441 119.600 0.055 0.000 2.393 390 M HA 0.491 4.968 4.480 -0.005 0.000 0.299 390 M C -1.480 174.813 176.300 -0.012 0.000 1.103 390 M CA -0.449 54.853 55.300 0.003 0.000 0.910 390 M CB 2.068 34.637 32.600 -0.051 0.000 1.659 390 M HN 0.368 nan 8.290 nan 0.000 0.445 391 L N 3.151 124.360 121.223 -0.022 0.000 2.362 391 L HA 0.672 5.009 4.340 -0.005 0.000 0.271 391 L C -1.163 175.657 176.870 -0.083 0.000 1.002 391 L CA -0.545 54.255 54.840 -0.067 0.000 0.818 391 L CB 1.924 43.959 42.059 -0.038 0.000 1.298 391 L HN 0.536 nan 8.230 nan 0.000 0.420 392 L N 2.354 123.518 121.223 -0.098 0.000 2.287 392 L HA 0.621 4.958 4.340 -0.005 0.000 0.287 392 L C 0.332 177.167 176.870 -0.058 0.000 1.022 392 L CA 0.047 54.851 54.840 -0.059 0.000 0.814 392 L CB 1.405 43.458 42.059 -0.010 0.000 1.217 392 L HN 0.761 nan 8.230 nan 0.000 0.420 393 S N 1.571 117.251 115.700 -0.033 0.000 2.603 393 S HA 0.165 4.632 4.470 -0.005 0.000 0.268 393 S C 1.278 175.882 174.600 0.006 0.000 1.317 393 S CA 0.111 58.297 58.200 -0.024 0.000 1.012 393 S CB 0.796 63.986 63.200 -0.016 0.000 0.926 393 S HN 0.813 nan 8.310 nan 0.000 0.539 394 T N -2.189 112.366 114.554 0.001 0.000 3.025 394 T HA -0.096 4.251 4.350 -0.005 0.000 0.270 394 T C 0.833 175.551 174.700 0.030 0.000 1.126 394 T CA 1.502 63.612 62.100 0.016 0.000 1.105 394 T CB -0.579 68.294 68.868 0.008 0.000 0.884 394 T HN 0.715 nan 8.240 nan 0.000 0.522 395 D N 0.757 121.175 120.400 0.029 0.000 2.339 395 D HA 0.275 4.912 4.640 -0.005 0.000 0.217 395 D C 1.554 177.894 176.300 0.067 0.000 1.050 395 D CA 0.766 54.788 54.000 0.037 0.000 0.856 395 D CB -0.431 40.380 40.800 0.018 0.000 0.922 395 D HN 0.501 nan 8.370 nan 0.000 0.518 396 G N 0.001 108.860 108.800 0.098 0.000 2.132 396 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.234 396 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.234 396 G C 0.137 175.061 174.900 0.040 0.000 0.989 396 G CA 0.291 45.501 45.100 0.184 0.000 0.676 396 G HN 0.269 nan 8.290 nan 0.000 0.522 397 V N 0.748 120.658 119.914 -0.007 0.000 2.539 397 V HA 0.698 4.815 4.120 -0.005 0.000 0.292 397 V C 0.458 176.492 176.094 -0.101 0.000 1.045 397 V CA -0.776 61.481 62.300 -0.072 0.000 0.945 397 V CB 1.735 33.522 31.823 -0.060 0.000 0.993 397 V HN 0.425 nan 8.190 nan 0.000 0.464 398 L N 5.348 126.473 121.223 -0.164 0.000 2.282 398 L HA 0.542 4.879 4.340 -0.005 0.000 0.288 398 L C -0.499 176.249 176.870 -0.203 0.000 1.033 398 L CA 0.301 55.031 54.840 -0.184 0.000 0.807 398 L CB 0.956 42.861 42.059 -0.256 0.000 1.209 398 L HN 0.760 nan 8.230 nan 0.000 0.423 399 C N 7.181 126.372 119.300 -0.182 0.000 2.294 399 C HA 0.563 5.020 4.460 -0.005 0.000 0.319 399 C C -2.418 172.354 174.990 -0.364 0.000 1.164 399 C CA -1.113 57.738 59.018 -0.277 0.000 1.497 399 C CB 0.608 28.270 27.740 -0.130 0.000 2.061 399 C HN 0.614 nan 8.230 nan 0.000 0.438 400 P HA 0.662 nan 4.420 nan 0.000 0.296 400 P C -1.264 175.590 177.300 -0.742 0.000 1.301 400 P CA -0.429 62.403 63.100 -0.447 0.000 0.862 400 P CB 1.285 32.770 31.700 -0.358 0.000 1.046 401 F N 0.630 120.502 119.950 -0.129 0.000 2.561 401 F HA 0.352 4.876 4.527 -0.005 0.000 0.313 401 F C 0.273 176.057 175.800 -0.025 0.000 1.126 401 F CA -0.825 57.150 58.000 -0.042 0.000 0.918 401 F CB 1.192 40.275 39.000 0.139 0.000 1.199 401 F HN 0.194 nan 8.300 nan 0.000 0.444 402 Y N 2.514 122.951 120.300 0.227 0.000 2.550 402 Y HA 0.274 4.821 4.550 -0.005 0.000 0.343 402 Y C 0.388 176.392 175.900 0.174 0.000 1.245 402 Y CA 0.034 58.222 58.100 0.146 0.000 1.462 402 Y CB 0.410 38.907 38.460 0.061 0.000 1.340 402 Y HN 0.441 nan 8.280 nan 0.000 0.604 403 M N 4.023 123.803 119.600 0.299 0.000 2.311 403 M HA 0.497 4.974 4.480 -0.005 0.000 0.325 403 M C -1.370 174.855 176.300 -0.125 0.000 1.061 403 M CA -0.184 55.149 55.300 0.056 0.000 0.957 403 M CB 1.456 34.328 32.600 0.453 0.000 1.646 403 M HN 0.407 nan 8.290 nan 0.000 0.434 404 I N 2.715 122.880 120.570 -0.676 0.000 2.468 404 I HA 0.351 4.518 4.170 -0.005 0.000 0.284 404 I C -0.486 175.112 176.117 -0.865 0.000 1.038 404 I CA -0.623 60.359 61.300 -0.529 0.000 1.083 404 I CB 1.460 39.253 38.000 -0.344 0.000 1.223 404 I HN 0.611 nan 8.210 nan 0.000 0.443 405 N N 0.000 118.263 118.700 -0.728 0.000 1.763 405 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 405 N CA 0.000 52.651 53.050 -0.664 0.000 0.885 405 N CB 0.000 37.676 38.487 -1.352 0.000 1.341 405 N HN 0.000 nan 8.380 nan 0.000 0.667