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 2pvu_1_A DATA FIRST_RESID 17 DATA SEQUENCE GATKKKVVVG TDAAFAPFEY MQKGKIVGFD VDLLDAVMKA AGLDYELKNI DATA SEQUENCE GWDPLFASLQ SKEVDMGISG ITITDERKQS YDFSDPYFEA TQVILVKQGS DATA SEQUENCE PVKNALDLKG KTIGVQNATT GQEAAEKLFG KGPHIKKFET TVVAIMELLN DATA SEQUENCE GGVDAVITDN AVANEYVKNN PNKKLQVIED PKNFASEYYG MIFPKNSELK DATA SEQUENCE AKVDEALKNV INSGKYTEIY KKWFGKEPKL DRLKQ 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.936 3.960 -0.039 0.000 0.244 17 G C 0.000 174.899 174.900 -0.002 0.000 0.946 17 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 18 A N -0.199 122.620 122.820 -0.001 0.000 2.332 18 A HA 0.859 5.156 4.320 -0.039 0.000 0.258 18 A C 0.912 178.495 177.584 -0.001 0.000 1.087 18 A CA 1.009 53.045 52.037 -0.001 0.000 0.802 18 A CB 0.246 19.245 19.000 -0.001 0.000 1.042 18 A HN 2.536 nan 8.150 nan 0.000 0.489 19 T N -0.298 114.254 114.554 -0.002 0.000 0.542 19 T HA -0.116 4.211 4.350 -0.039 0.000 0.774 19 T C 0.686 175.385 174.700 -0.002 0.000 0.992 19 T CA 0.919 63.019 62.100 -0.001 0.000 4.076 19 T CB -0.492 68.377 68.868 0.001 0.000 2.303 19 T HN 0.929 nan 8.240 nan 0.000 0.398 20 K N 2.529 122.928 120.400 -0.002 0.000 2.074 20 K HA 0.188 4.484 4.320 -0.039 0.000 0.214 20 K C 0.863 177.467 176.600 0.005 0.000 1.029 20 K CA 0.635 56.922 56.287 -0.000 0.000 0.966 20 K CB -0.021 32.477 32.500 -0.004 0.000 0.945 20 K HN 0.737 nan 8.250 nan 0.000 0.453 21 K N 1.747 122.152 120.400 0.008 0.000 2.087 21 K HA 0.245 4.542 4.320 -0.039 0.000 0.255 21 K C -0.810 175.800 176.600 0.017 0.000 0.988 21 K CA -0.568 55.724 56.287 0.008 0.000 0.915 21 K CB 1.280 33.785 32.500 0.008 0.000 1.043 21 K HN -0.101 nan 8.250 nan 0.000 0.457 22 K N 1.151 121.560 120.400 0.016 0.000 2.098 22 K HA 0.206 4.502 4.320 -0.039 0.000 0.261 22 K C -0.542 176.089 176.600 0.052 0.000 0.987 22 K CA -0.949 55.358 56.287 0.032 0.000 0.916 22 K CB 1.666 34.169 32.500 0.006 0.000 1.039 22 K HN 0.319 nan 8.250 nan 0.000 0.455 23 V N 2.663 122.632 119.914 0.092 0.000 2.585 23 V HA -0.010 4.086 4.120 -0.039 0.000 0.296 23 V C 0.044 176.200 176.094 0.103 0.000 1.035 23 V CA -0.286 62.074 62.300 0.100 0.000 1.084 23 V CB 0.875 32.775 31.823 0.127 0.000 0.953 23 V HN 0.403 nan 8.190 nan 0.000 0.483 24 V N 6.399 126.350 119.914 0.062 0.000 2.364 24 V HA 0.295 4.392 4.120 -0.039 0.000 0.272 24 V C 0.011 176.121 176.094 0.027 0.000 1.036 24 V CA -0.337 61.987 62.300 0.041 0.000 0.880 24 V CB 1.396 33.227 31.823 0.013 0.000 0.991 24 V HN 0.619 nan 8.190 nan 0.000 0.460 25 V N 4.580 124.522 119.914 0.046 0.000 2.384 25 V HA 0.717 4.813 4.120 -0.039 0.000 0.287 25 V C 0.760 176.835 176.094 -0.031 0.000 1.020 25 V CA -0.343 61.955 62.300 -0.005 0.000 0.850 25 V CB 1.530 33.368 31.823 0.025 0.000 0.987 25 V HN 0.891 nan 8.190 nan 0.000 0.436 26 G N 2.187 110.930 108.800 -0.095 0.000 2.437 26 G HA2 0.668 4.605 3.960 -0.039 0.000 0.319 26 G HA3 0.668 4.605 3.960 -0.039 0.000 0.319 26 G C -0.550 174.289 174.900 -0.102 0.000 1.158 26 G CA -0.329 44.713 45.100 -0.096 0.000 0.899 26 G HN 0.720 nan 8.290 nan 0.000 0.502 27 T N -1.125 113.398 114.554 -0.051 0.000 2.802 27 T HA 0.387 4.713 4.350 -0.039 0.000 0.311 27 T C -1.946 172.785 174.700 0.052 0.000 1.405 27 T CA -0.547 61.549 62.100 -0.006 0.000 1.016 27 T CB 2.027 70.903 68.868 0.013 0.000 1.352 27 T HN 0.515 nan 8.240 nan 0.000 0.498 28 D N 1.823 122.293 120.400 0.117 0.000 2.493 28 D HA 0.541 5.158 4.640 -0.039 0.000 0.235 28 D C 0.044 176.424 176.300 0.134 0.000 1.117 28 D CA -0.472 53.620 54.000 0.152 0.000 0.930 28 D CB 0.467 41.420 40.800 0.255 0.000 1.010 28 D HN 0.672 nan 8.370 nan 0.000 0.514 29 A N 3.146 126.036 122.820 0.117 0.000 3.063 29 A HA 0.547 4.843 4.320 -0.039 0.000 0.263 29 A C 0.578 178.266 177.584 0.173 0.000 1.736 29 A CA -0.077 52.042 52.037 0.137 0.000 1.408 29 A CB -0.434 18.617 19.000 0.085 0.000 1.108 29 A HN 0.603 nan 8.150 nan 0.000 0.621 30 A N 0.365 123.311 122.820 0.209 0.000 3.106 30 A HA 0.563 4.860 4.320 -0.039 0.000 0.227 30 A C -0.585 177.176 177.584 0.295 0.000 0.920 30 A CA -0.163 51.998 52.037 0.206 0.000 1.088 30 A CB -0.177 18.905 19.000 0.137 0.000 1.233 30 A HN 0.835 nan 8.150 nan 0.000 0.503 31 F N 0.665 120.674 119.950 0.098 0.000 2.599 31 F HA 0.495 4.998 4.527 -0.041 0.000 0.367 31 F C 0.517 176.401 175.800 0.140 0.000 1.517 31 F CA -0.404 57.646 58.000 0.084 0.000 1.090 31 F CB 0.258 39.291 39.000 0.055 0.000 1.758 31 F HN 0.412 nan 8.300 nan 0.000 0.550 32 A N 2.504 125.304 122.820 -0.034 0.000 2.511 32 A HA 0.315 4.612 4.320 -0.039 0.000 0.242 32 A C -1.804 175.572 177.584 -0.346 0.000 1.069 32 A CA -0.699 51.173 52.037 -0.275 0.000 0.763 32 A CB -0.154 18.400 19.000 -0.744 0.000 1.001 32 A HN 0.374 nan 8.150 nan 0.000 0.498 33 P HA 0.126 nan 4.420 nan 0.000 0.262 33 P C 0.541 177.524 177.300 -0.528 0.000 1.304 33 P CA 0.282 63.109 63.100 -0.453 0.000 0.859 33 P CB 0.094 31.462 31.700 -0.555 0.000 1.310 34 F N 1.665 121.577 119.950 -0.063 0.000 2.149 34 F HA 0.040 4.542 4.527 -0.041 0.000 0.294 34 F C 1.362 177.155 175.800 -0.011 0.000 1.095 34 F CA 0.975 58.978 58.000 0.005 0.000 1.276 34 F CB -0.169 38.929 39.000 0.164 0.000 1.023 34 F HN -0.043 nan 8.300 nan 0.000 0.480 35 E N -0.311 120.064 120.200 0.292 0.000 2.347 35 E HA 0.358 4.684 4.350 -0.039 0.000 0.285 35 E C -1.624 175.159 176.600 0.306 0.000 0.925 35 E CA -0.806 55.694 56.400 0.166 0.000 0.779 35 E CB 1.228 31.011 29.700 0.138 0.000 1.233 35 E HN 0.332 nan 8.360 nan 0.000 0.414 36 Y N -0.896 119.420 120.300 0.026 0.000 2.725 36 Y HA 0.662 5.194 4.550 -0.030 0.000 0.333 36 Y C -1.105 174.821 175.900 0.044 0.000 1.242 36 Y CA -1.561 56.569 58.100 0.048 0.000 1.059 36 Y CB 1.055 39.539 38.460 0.041 0.000 1.306 36 Y HN 0.290 nan 8.280 nan 0.000 0.454 37 M N 2.602 122.290 119.600 0.147 0.000 2.264 37 M HA 0.385 4.842 4.480 -0.039 0.000 0.352 37 M C -0.989 175.354 176.300 0.071 0.000 1.173 37 M CA -0.192 55.132 55.300 0.040 0.000 1.075 37 M CB 1.274 33.916 32.600 0.070 0.000 1.621 37 M HN 0.856 nan 8.290 nan 0.000 0.457 38 Q N 2.815 122.607 119.800 -0.014 0.000 2.275 38 Q HA 0.233 4.549 4.340 -0.039 0.000 0.258 38 Q C -0.840 175.166 176.000 0.009 0.000 0.960 38 Q CA -0.410 55.414 55.803 0.035 0.000 0.801 38 Q CB 1.121 29.877 28.738 0.031 0.000 1.302 38 Q HN 0.595 nan 8.270 nan 0.000 0.433 39 K N 2.385 122.799 120.400 0.025 0.000 3.096 39 K HA -0.234 4.062 4.320 -0.039 0.000 0.266 39 K C 0.525 177.128 176.600 0.004 0.000 1.043 39 K CA 1.182 57.477 56.287 0.013 0.000 0.758 39 K CB -2.040 30.465 32.500 0.008 0.000 1.260 39 K HN 1.238 nan 8.250 nan 0.000 0.481 40 G N -1.099 107.705 108.800 0.007 0.000 2.184 40 G HA2 -0.342 3.594 3.960 -0.039 0.000 0.264 40 G HA3 -0.342 3.594 3.960 -0.039 0.000 0.264 40 G C -0.016 174.879 174.900 -0.009 0.000 0.975 40 G CA 0.990 46.091 45.100 0.002 0.000 0.642 40 G HN 0.279 nan 8.290 nan 0.000 0.536 41 K N -0.091 120.297 120.400 -0.021 0.000 2.208 41 K HA 0.755 5.051 4.320 -0.039 0.000 0.247 41 K C 0.365 176.928 176.600 -0.061 0.000 0.953 41 K CA -1.348 54.917 56.287 -0.036 0.000 0.837 41 K CB 1.296 33.773 32.500 -0.038 0.000 1.131 41 K HN 0.203 nan 8.250 nan 0.000 0.431 42 I N 2.225 122.757 120.570 -0.063 0.000 2.325 42 I HA 0.234 4.381 4.170 -0.039 0.000 0.291 42 I C 0.211 176.240 176.117 -0.146 0.000 1.019 42 I CA -0.875 60.369 61.300 -0.094 0.000 1.302 42 I CB 0.899 38.873 38.000 -0.043 0.000 1.401 42 I HN 0.236 nan 8.210 nan 0.000 0.485 43 V N 2.962 122.693 119.914 -0.306 0.000 3.074 43 V HA 1.121 5.218 4.120 -0.039 0.000 0.314 43 V C -0.013 175.787 176.094 -0.490 0.000 1.117 43 V CA -0.366 61.740 62.300 -0.324 0.000 1.014 43 V CB 1.510 33.152 31.823 -0.303 0.000 1.057 43 V HN 1.017 nan 8.190 nan 0.000 0.438 44 G N 0.305 108.813 108.800 -0.486 0.000 2.361 44 G HA2 0.116 4.053 3.960 -0.039 0.000 0.331 44 G HA3 0.116 4.053 3.960 -0.039 0.000 0.331 44 G C -0.577 173.584 174.900 -1.231 0.000 1.324 44 G CA -0.037 44.394 45.100 -1.114 0.000 0.984 44 G HN 1.523 nan 8.290 nan 0.000 0.586 45 F N 0.549 119.497 119.950 -1.669 0.000 2.095 45 F HA -0.007 4.499 4.527 -0.035 0.000 0.298 45 F C 2.182 177.787 175.800 -0.324 0.000 1.104 45 F CA 2.692 60.056 58.000 -1.060 0.000 1.232 45 F CB 0.085 38.678 39.000 -0.678 0.000 0.987 45 F HN 0.395 nan 8.300 nan 0.000 0.475 46 D N 0.081 120.462 120.400 -0.031 0.000 2.144 46 D HA -0.147 4.469 4.640 -0.039 0.000 0.199 46 D C 2.520 178.696 176.300 -0.207 0.000 0.984 46 D CA 1.507 55.474 54.000 -0.056 0.000 0.834 46 D CB -0.453 40.431 40.800 0.140 0.000 0.955 46 D HN 0.251 nan 8.370 nan 0.000 0.465 47 V N 1.392 121.193 119.914 -0.188 0.000 2.287 47 V HA -0.226 3.870 4.120 -0.039 0.000 0.248 47 V C 1.872 177.892 176.094 -0.124 0.000 1.053 47 V CA 1.814 64.037 62.300 -0.127 0.000 1.027 47 V CB -0.402 31.360 31.823 -0.100 0.000 0.646 47 V HN 0.075 nan 8.190 nan 0.000 0.447 48 D N -0.265 120.039 120.400 -0.160 0.000 2.144 48 D HA -0.102 4.514 4.640 -0.039 0.000 0.200 48 D C 1.937 178.126 176.300 -0.186 0.000 0.978 48 D CA 0.948 54.896 54.000 -0.086 0.000 0.833 48 D CB -0.269 40.558 40.800 0.046 0.000 0.961 48 D HN 0.350 nan 8.370 nan 0.000 0.470 49 L N 0.602 121.593 121.223 -0.386 0.000 2.027 49 L HA -0.083 4.234 4.340 -0.039 0.000 0.206 49 L C 2.108 178.824 176.870 -0.257 0.000 1.074 49 L CA 1.226 55.839 54.840 -0.380 0.000 0.745 49 L CB -0.702 40.985 42.059 -0.621 0.000 0.898 49 L HN -0.009 nan 8.230 nan 0.000 0.433 50 L N -0.169 120.889 121.223 -0.276 0.000 2.043 50 L HA -0.265 4.051 4.340 -0.039 0.000 0.212 50 L C 2.135 178.826 176.870 -0.297 0.000 1.075 50 L CA 2.355 57.019 54.840 -0.293 0.000 0.752 50 L CB -0.898 40.985 42.059 -0.294 0.000 0.891 50 L HN 0.479 nan 8.230 nan 0.000 0.432 51 D N -0.875 119.441 120.400 -0.140 0.000 2.117 51 D HA -0.181 4.436 4.640 -0.039 0.000 0.197 51 D C 2.146 178.440 176.300 -0.011 0.000 0.987 51 D CA 1.433 55.437 54.000 0.007 0.000 0.829 51 D CB -0.072 40.793 40.800 0.109 0.000 0.961 51 D HN 0.471 nan 8.370 nan 0.000 0.460 52 A N -0.192 122.610 122.820 -0.031 0.000 1.883 52 A HA -0.141 4.155 4.320 -0.039 0.000 0.217 52 A C 2.525 180.101 177.584 -0.014 0.000 1.186 52 A CA 1.723 53.758 52.037 -0.005 0.000 0.624 52 A CB -0.943 18.058 19.000 0.002 0.000 0.822 52 A HN 0.210 nan 8.150 nan 0.000 0.444 53 V N 0.058 119.939 119.914 -0.055 0.000 2.261 53 V HA -0.288 3.808 4.120 -0.039 0.000 0.246 53 V C 2.698 178.757 176.094 -0.057 0.000 1.047 53 V CA 2.107 64.381 62.300 -0.044 0.000 1.015 53 V CB -0.647 31.138 31.823 -0.064 0.000 0.642 53 V HN 0.517 nan 8.190 nan 0.000 0.446 54 M N -0.490 119.023 119.600 -0.144 0.000 2.213 54 M HA -0.153 4.304 4.480 -0.039 0.000 0.263 54 M C 2.071 178.375 176.300 0.008 0.000 1.062 54 M CA 1.592 56.819 55.300 -0.122 0.000 1.105 54 M CB -1.214 31.158 32.600 -0.381 0.000 1.385 54 M HN 0.339 nan 8.290 nan 0.000 0.417 55 K N 0.218 120.638 120.400 0.033 0.000 2.057 55 K HA -0.020 4.277 4.320 -0.039 0.000 0.206 55 K C 2.122 178.746 176.600 0.041 0.000 1.050 55 K CA 1.395 57.718 56.287 0.060 0.000 0.935 55 K CB -0.228 32.313 32.500 0.067 0.000 0.715 55 K HN 0.292 nan 8.250 nan 0.000 0.439 56 A N 1.243 124.081 122.820 0.030 0.000 1.972 56 A HA -0.073 4.224 4.320 -0.039 0.000 0.219 56 A C 2.196 179.797 177.584 0.027 0.000 1.169 56 A CA 1.742 53.798 52.037 0.031 0.000 0.635 56 A CB -0.457 18.563 19.000 0.034 0.000 0.810 56 A HN 0.329 nan 8.150 nan 0.000 0.446 57 A N -1.648 121.185 122.820 0.022 0.000 2.208 57 A HA 0.407 4.703 4.320 -0.039 0.000 0.209 57 A C 1.779 179.378 177.584 0.026 0.000 1.161 57 A CA 1.143 53.193 52.037 0.021 0.000 0.782 57 A CB -0.946 18.064 19.000 0.015 0.000 0.816 57 A HN 1.857 nan 8.150 nan 0.000 0.477 58 G N -0.801 108.019 108.800 0.034 0.000 2.221 58 G HA2 -0.220 3.717 3.960 -0.039 0.000 0.265 58 G HA3 -0.220 3.717 3.960 -0.039 0.000 0.265 58 G C -0.099 174.830 174.900 0.049 0.000 1.041 58 G CA 0.513 45.636 45.100 0.039 0.000 0.807 58 G HN 0.502 nan 8.290 nan 0.000 0.502 59 L N 0.501 121.763 121.223 0.065 0.000 2.280 59 L HA 0.417 4.733 4.340 -0.039 0.000 0.287 59 L C 0.035 177.001 176.870 0.158 0.000 1.023 59 L CA -1.086 53.806 54.840 0.087 0.000 0.819 59 L CB 1.373 43.474 42.059 0.070 0.000 1.212 59 L HN 0.010 nan 8.230 nan 0.000 0.420 60 D N 2.731 123.209 120.400 0.129 0.000 2.382 60 D HA 0.265 4.881 4.640 -0.039 0.000 0.245 60 D C -0.934 175.483 176.300 0.195 0.000 1.120 60 D CA 0.525 54.604 54.000 0.132 0.000 0.890 60 D CB 1.028 41.857 40.800 0.048 0.000 1.201 60 D HN 0.390 nan 8.370 nan 0.000 0.433 61 Y N -1.083 119.217 120.300 -0.001 0.000 2.638 61 Y HA 0.565 5.111 4.550 -0.006 0.000 0.335 61 Y C -1.355 174.538 175.900 -0.011 0.000 1.155 61 Y CA -1.021 57.076 58.100 -0.004 0.000 1.046 61 Y CB 1.172 39.630 38.460 -0.004 0.000 1.303 61 Y HN 0.158 nan 8.280 nan 0.000 0.460 62 E N 1.938 122.108 120.200 -0.050 0.000 2.272 62 E HA 0.483 4.810 4.350 -0.039 0.000 0.269 62 E C -2.062 174.581 176.600 0.071 0.000 0.877 62 E CA -1.130 55.199 56.400 -0.118 0.000 0.755 62 E CB 3.138 32.803 29.700 -0.059 0.000 1.192 62 E HN 0.631 nan 8.360 nan 0.000 0.422 63 L N 2.668 123.917 121.223 0.043 0.000 2.287 63 L HA 0.435 4.751 4.340 -0.039 0.000 0.287 63 L C -1.237 175.647 176.870 0.025 0.000 1.022 63 L CA -0.163 54.734 54.840 0.094 0.000 0.814 63 L CB 0.722 42.868 42.059 0.145 0.000 1.217 63 L HN 0.370 nan 8.230 nan 0.000 0.420 64 K N 3.388 123.797 120.400 0.015 0.000 2.345 64 K HA 0.362 4.659 4.320 -0.039 0.000 0.255 64 K C -0.851 175.751 176.600 0.004 0.000 0.934 64 K CA -0.785 55.504 56.287 0.002 0.000 0.801 64 K CB 1.446 33.943 32.500 -0.005 0.000 1.137 64 K HN 0.507 nan 8.250 nan 0.000 0.424 65 N N 4.062 122.769 118.700 0.012 0.000 2.448 65 N HA 0.080 4.796 4.740 -0.039 0.000 0.250 65 N C 0.349 175.874 175.510 0.025 0.000 1.136 65 N CA -0.273 52.793 53.050 0.025 0.000 0.953 65 N CB 0.156 38.663 38.487 0.034 0.000 1.251 65 N HN 0.641 nan 8.380 nan 0.000 0.502 66 I N 0.046 120.628 120.570 0.019 0.000 4.057 66 I HA 0.515 4.662 4.170 -0.039 0.000 0.334 66 I C 0.865 177.008 176.117 0.043 0.000 1.308 66 I CA -0.288 61.023 61.300 0.017 0.000 1.125 66 I CB -0.254 37.740 38.000 -0.011 0.000 1.034 66 I HN 0.435 nan 8.210 nan 0.000 0.401 67 G N 0.922 109.767 108.800 0.076 0.000 2.662 67 G HA2 -0.265 3.671 3.960 -0.039 0.000 0.686 67 G HA3 -0.265 3.671 3.960 -0.039 0.000 0.686 67 G C -0.333 174.680 174.900 0.188 0.000 1.271 67 G CA -0.061 45.119 45.100 0.133 0.000 0.816 67 G HN 0.408 nan 8.290 nan 0.000 0.608 68 W N 0.162 121.479 121.300 0.029 0.000 2.452 68 W HA -0.027 4.608 4.660 -0.042 0.000 0.313 68 W C 1.796 178.415 176.519 0.167 0.000 1.176 68 W CA 2.095 59.482 57.345 0.071 0.000 1.350 68 W CB -0.016 29.460 29.460 0.026 0.000 1.148 68 W HN 0.690 nan 8.180 nan 0.000 0.498 69 D N 0.289 120.789 120.400 0.166 0.000 2.117 69 D HA -0.139 4.478 4.640 -0.039 0.000 0.198 69 D C -0.646 175.672 176.300 0.031 0.000 0.982 69 D CA 1.443 55.463 54.000 0.033 0.000 0.828 69 D CB -1.643 39.204 40.800 0.079 0.000 0.967 69 D HN 0.167 nan 8.370 nan 0.000 0.464 70 P HA -0.121 nan 4.420 nan 0.000 0.218 70 P C 1.724 178.995 177.300 -0.049 0.000 1.148 70 P CA 0.568 63.673 63.100 0.008 0.000 0.822 70 P CB -0.022 31.689 31.700 0.019 0.000 0.784 71 L N -1.467 119.692 121.223 -0.106 0.000 2.012 71 L HA -0.142 4.175 4.340 -0.039 0.000 0.210 71 L C 2.058 178.669 176.870 -0.432 0.000 1.073 71 L CA 1.945 56.611 54.840 -0.291 0.000 0.748 71 L CB -1.416 40.400 42.059 -0.406 0.000 0.891 71 L HN -0.130 nan 8.230 nan 0.000 0.431 72 F N -0.278 119.453 119.950 -0.366 0.000 2.206 72 F HA -0.035 4.470 4.527 -0.037 0.000 0.298 72 F C 2.502 178.249 175.800 -0.089 0.000 1.090 72 F CA 1.145 58.946 58.000 -0.330 0.000 1.323 72 F CB -0.976 37.791 39.000 -0.388 0.000 1.028 72 F HN 0.190 nan 8.300 nan 0.000 0.492 73 A N -0.703 122.163 122.820 0.077 0.000 1.902 73 A HA -0.178 4.118 4.320 -0.039 0.000 0.217 73 A C 2.352 179.951 177.584 0.025 0.000 1.181 73 A CA 2.166 54.238 52.037 0.058 0.000 0.623 73 A CB -1.043 17.977 19.000 0.034 0.000 0.818 73 A HN 0.298 nan 8.150 nan 0.000 0.443 74 S N -0.503 115.182 115.700 -0.026 0.000 2.428 74 S HA 0.032 4.478 4.470 -0.039 0.000 0.230 74 S C 1.741 176.315 174.600 -0.044 0.000 1.014 74 S CA 0.968 59.144 58.200 -0.040 0.000 0.957 74 S CB -0.341 62.819 63.200 -0.067 0.000 0.784 74 S HN 0.494 nan 8.310 nan 0.000 0.499 75 L N 1.295 122.473 121.223 -0.075 0.000 2.056 75 L HA -0.125 4.192 4.340 -0.039 0.000 0.207 75 L C 2.723 179.653 176.870 0.099 0.000 1.078 75 L CA 1.126 55.947 54.840 -0.032 0.000 0.749 75 L CB -0.472 41.488 42.059 -0.164 0.000 0.901 75 L HN 0.316 nan 8.230 nan 0.000 0.433 76 Q N -0.357 119.534 119.800 0.152 0.000 2.084 76 Q HA -0.181 4.135 4.340 -0.039 0.000 0.202 76 Q C 2.371 178.389 176.000 0.031 0.000 0.978 76 Q CA 1.930 57.787 55.803 0.091 0.000 0.844 76 Q CB -0.180 28.606 28.738 0.081 0.000 0.898 76 Q HN 0.610 nan 8.270 nan 0.000 0.426 77 S N -0.007 115.708 115.700 0.024 0.000 2.522 77 S HA -0.013 4.433 4.470 -0.039 0.000 0.227 77 S C 0.537 175.141 174.600 0.007 0.000 0.986 77 S CA 0.388 58.594 58.200 0.010 0.000 0.929 77 S CB -0.007 63.197 63.200 0.006 0.000 0.769 77 S HN 0.308 nan 8.310 nan 0.000 0.529 78 K N 0.133 120.538 120.400 0.010 0.000 3.274 78 K HA -0.253 4.043 4.320 -0.039 0.000 0.300 78 K C 0.757 177.357 176.600 -0.000 0.000 1.230 78 K CA 1.049 57.340 56.287 0.008 0.000 0.884 78 K CB -1.812 30.695 32.500 0.012 0.000 1.242 78 K HN 0.651 nan 8.250 nan 0.000 0.467 79 E N 0.877 121.073 120.200 -0.006 0.000 2.150 79 E HA -0.081 4.246 4.350 -0.039 0.000 0.193 79 E C 0.011 176.601 176.600 -0.017 0.000 0.985 79 E CA 0.861 57.255 56.400 -0.010 0.000 0.814 79 E CB 0.416 30.109 29.700 -0.011 0.000 0.752 79 E HN 0.197 nan 8.360 nan 0.000 0.466 80 V N 1.531 121.425 119.914 -0.032 0.000 2.513 80 V HA 0.055 4.152 4.120 -0.039 0.000 0.299 80 V C 0.124 176.197 176.094 -0.035 0.000 1.035 80 V CA -0.495 61.778 62.300 -0.046 0.000 0.889 80 V CB 1.790 33.559 31.823 -0.091 0.000 0.988 80 V HN 0.111 nan 8.190 nan 0.000 0.440 81 D N 3.027 123.420 120.400 -0.012 0.000 2.305 81 D HA 0.167 4.783 4.640 -0.039 0.000 0.206 81 D C 0.283 176.613 176.300 0.049 0.000 0.974 81 D CA 0.913 54.934 54.000 0.034 0.000 0.871 81 D CB 0.803 41.638 40.800 0.059 0.000 0.947 81 D HN 0.445 nan 8.370 nan 0.000 0.516 82 M N -0.502 119.056 119.600 -0.070 0.000 2.605 82 M HA 0.449 4.905 4.480 -0.039 0.000 0.281 82 M C -1.890 174.223 176.300 -0.310 0.000 1.166 82 M CA -0.480 54.681 55.300 -0.231 0.000 0.875 82 M CB 2.487 35.014 32.600 -0.121 0.000 1.732 82 M HN -0.067 nan 8.290 nan 0.000 0.504 83 G N 2.593 111.116 108.800 -0.462 0.000 2.612 83 G HA2 0.796 4.732 3.960 -0.039 0.000 0.298 83 G HA3 0.796 4.732 3.960 -0.039 0.000 0.298 83 G C -2.270 172.442 174.900 -0.313 0.000 1.336 83 G CA -0.606 44.266 45.100 -0.380 0.000 0.953 83 G HN 0.837 nan 8.290 nan 0.000 0.482 84 I N 0.533 120.990 120.570 -0.190 0.000 2.548 84 I HA 0.630 4.777 4.170 -0.039 0.000 0.287 84 I C -0.359 175.744 176.117 -0.022 0.000 1.103 84 I CA -0.564 60.684 61.300 -0.087 0.000 1.049 84 I CB 2.248 40.178 38.000 -0.116 0.000 1.232 84 I HN 0.511 nan 8.210 nan 0.000 0.429 85 S N 4.537 120.253 115.700 0.027 0.000 2.565 85 S HA 0.297 4.743 4.470 -0.039 0.000 0.207 85 S C 0.364 174.902 174.600 -0.104 0.000 0.769 85 S CA 0.326 58.550 58.200 0.041 0.000 0.945 85 S CB -0.201 63.066 63.200 0.112 0.000 1.653 85 S HN 1.355 nan 8.310 nan 0.000 0.509 86 G N 2.103 110.744 108.800 -0.265 0.000 2.273 86 G HA2 -0.244 3.692 3.960 -0.039 0.000 0.280 86 G HA3 -0.244 3.692 3.960 -0.039 0.000 0.280 86 G C -0.109 174.181 174.900 -1.018 0.000 1.047 86 G CA 0.523 44.999 45.100 -1.039 0.000 0.869 86 G HN 0.686 nan 8.290 nan 0.000 0.502 87 I N 1.444 121.762 120.570 -0.419 0.000 2.337 87 I HA 0.195 4.342 4.170 -0.039 0.000 0.291 87 I C 0.985 177.134 176.117 0.053 0.000 1.046 87 I CA -0.399 60.908 61.300 0.012 0.000 1.324 87 I CB 0.987 39.133 38.000 0.243 0.000 1.409 87 I HN 0.022 nan 8.210 nan 0.000 0.494 88 T N 7.334 121.954 114.554 0.111 0.000 2.888 88 T HA 0.287 4.613 4.350 -0.039 0.000 0.301 88 T C 0.422 175.065 174.700 -0.095 0.000 1.001 88 T CA -0.171 62.009 62.100 0.134 0.000 1.147 88 T CB 0.193 69.146 68.868 0.142 0.000 0.931 88 T HN 0.277 nan 8.240 nan 0.000 0.541 89 I N 4.376 124.761 120.570 -0.308 0.000 2.533 89 I HA 0.201 4.347 4.170 -0.039 0.000 0.284 89 I C 1.128 177.031 176.117 -0.358 0.000 1.109 89 I CA 0.072 60.861 61.300 -0.851 0.000 1.412 89 I CB 0.183 37.830 38.000 -0.589 0.000 1.396 89 I HN 0.707 nan 8.210 nan 0.000 0.543 90 T N 0.126 114.526 114.554 -0.257 0.000 2.896 90 T HA 0.290 4.616 4.350 -0.039 0.000 0.297 90 T C 0.371 175.106 174.700 0.058 0.000 1.108 90 T CA -0.859 61.227 62.100 -0.023 0.000 1.004 90 T CB 2.075 70.973 68.868 0.050 0.000 1.159 90 T HN 0.394 nan 8.240 nan 0.000 0.499 91 D N 0.285 120.721 120.400 0.061 0.000 2.144 91 D HA -0.101 4.516 4.640 -0.039 0.000 0.199 91 D C 1.720 178.085 176.300 0.108 0.000 0.984 91 D CA 1.174 55.222 54.000 0.080 0.000 0.834 91 D CB 0.044 40.877 40.800 0.054 0.000 0.955 91 D HN 0.804 nan 8.370 nan 0.000 0.465 92 E N 0.709 120.970 120.200 0.102 0.000 2.077 92 E HA -0.162 4.164 4.350 -0.039 0.000 0.193 92 E C 2.004 178.701 176.600 0.162 0.000 0.989 92 E CA 0.685 57.146 56.400 0.102 0.000 0.800 92 E CB 0.140 29.887 29.700 0.079 0.000 0.746 92 E HN 0.177 nan 8.360 nan 0.000 0.452 93 R N 0.293 120.948 120.500 0.259 0.000 2.120 93 R HA -0.079 4.237 4.340 -0.039 0.000 0.234 93 R C 2.343 178.941 176.300 0.498 0.000 1.123 93 R CA 1.292 57.668 56.100 0.461 0.000 0.975 93 R CB -0.039 30.656 30.300 0.659 0.000 0.866 93 R HN 0.033 nan 8.270 nan 0.000 0.446 94 K N 0.472 121.133 120.400 0.435 0.000 2.442 94 K HA -0.139 4.158 4.320 -0.039 0.000 0.198 94 K C 1.867 178.564 176.600 0.162 0.000 1.042 94 K CA 0.901 57.398 56.287 0.349 0.000 0.958 94 K CB 0.086 32.759 32.500 0.288 0.000 0.766 94 K HN 0.262 nan 8.250 nan 0.000 0.474 95 Q N -0.547 119.317 119.800 0.107 0.000 2.224 95 Q HA -0.042 4.274 4.340 -0.039 0.000 0.203 95 Q C 1.359 177.318 176.000 -0.069 0.000 0.970 95 Q CA 1.128 56.944 55.803 0.021 0.000 0.865 95 Q CB 0.302 29.048 28.738 0.013 0.000 0.922 95 Q HN 0.135 nan 8.270 nan 0.000 0.445 96 S N -1.448 114.154 115.700 -0.164 0.000 2.554 96 S HA 0.172 4.618 4.470 -0.039 0.000 0.227 96 S C -0.636 173.534 174.600 -0.716 0.000 1.050 96 S CA -0.161 57.736 58.200 -0.504 0.000 0.927 96 S CB 0.517 63.252 63.200 -0.776 0.000 0.859 96 S HN 0.184 nan 8.310 nan 0.000 0.494 97 Y N 0.981 121.278 120.300 -0.005 0.000 2.638 97 Y HA 0.598 5.125 4.550 -0.038 0.000 0.339 97 Y C -0.692 175.144 175.900 -0.106 0.000 1.084 97 Y CA -1.587 56.444 58.100 -0.114 0.000 1.068 97 Y CB 0.816 39.101 38.460 -0.292 0.000 1.294 97 Y HN -0.139 nan 8.280 nan 0.000 0.480 98 D N 0.416 120.851 120.400 0.059 0.000 2.228 98 D HA 0.491 5.107 4.640 -0.039 0.000 0.247 98 D C -1.301 174.999 176.300 0.001 0.000 0.995 98 D CA -0.171 53.895 54.000 0.110 0.000 0.903 98 D CB 1.387 42.280 40.800 0.155 0.000 1.205 98 D HN 0.218 nan 8.370 nan 0.000 0.459 99 F N 0.088 120.217 119.950 0.298 0.000 2.561 99 F HA 0.283 4.786 4.527 -0.040 0.000 0.321 99 F C 1.098 177.108 175.800 0.350 0.000 1.065 99 F CA -0.899 57.277 58.000 0.294 0.000 0.934 99 F CB 1.463 40.581 39.000 0.197 0.000 1.215 99 F HN 0.150 nan 8.300 nan 0.000 0.471 100 S N 0.421 116.491 115.700 0.617 0.000 2.596 100 S HA 0.140 4.586 4.470 -0.039 0.000 0.260 100 S C -0.285 174.526 174.600 0.351 0.000 1.336 100 S CA -1.057 57.432 58.200 0.483 0.000 0.993 100 S CB 0.359 63.849 63.200 0.483 0.000 0.923 100 S HN 0.517 nan 8.310 nan 0.000 0.567 101 D N 2.541 123.092 120.400 0.251 0.000 2.443 101 D HA 0.201 4.817 4.640 -0.039 0.000 0.234 101 D C -2.152 174.284 176.300 0.226 0.000 1.172 101 D CA -0.577 53.531 54.000 0.180 0.000 0.878 101 D CB -0.184 40.692 40.800 0.126 0.000 1.204 101 D HN 0.416 nan 8.370 nan 0.000 0.453 102 P HA 0.003 nan 4.420 nan 0.000 0.271 102 P C -0.223 177.241 177.300 0.274 0.000 1.218 102 P CA 0.112 63.314 63.100 0.171 0.000 0.780 102 P CB 0.091 31.838 31.700 0.078 0.000 0.901 103 Y N 0.169 120.680 120.300 0.352 0.000 2.527 103 Y HA 0.654 5.183 4.550 -0.035 0.000 0.247 103 Y C -0.767 175.529 175.900 0.659 0.000 1.138 103 Y CA -0.920 57.454 58.100 0.457 0.000 1.228 103 Y CB 0.243 39.032 38.460 0.548 0.000 1.252 103 Y HN 0.128 nan 8.280 nan 0.000 0.531 104 F N 1.127 121.068 119.950 -0.015 0.000 2.703 104 F HA 0.472 4.976 4.527 -0.038 0.000 0.308 104 F C -1.456 174.143 175.800 -0.335 0.000 1.126 104 F CA -1.090 56.860 58.000 -0.084 0.000 0.959 104 F CB 1.539 40.409 39.000 -0.216 0.000 1.297 104 F HN -0.088 nan 8.300 nan 0.000 0.441 105 E N 2.974 122.847 120.200 -0.545 0.000 2.199 105 E HA 0.804 5.130 4.350 -0.039 0.000 0.269 105 E C -1.740 174.540 176.600 -0.534 0.000 0.899 105 E CA -0.456 55.572 56.400 -0.621 0.000 0.772 105 E CB 1.997 31.360 29.700 -0.563 0.000 1.155 105 E HN 0.866 nan 8.360 nan 0.000 0.408 106 A N 2.542 125.054 122.820 -0.512 0.000 2.567 106 A HA 0.782 5.078 4.320 -0.039 0.000 0.289 106 A C -0.858 176.599 177.584 -0.212 0.000 1.177 106 A CA -0.401 51.464 52.037 -0.287 0.000 0.694 106 A CB 2.011 20.825 19.000 -0.311 0.000 1.292 106 A HN 0.515 nan 8.150 nan 0.000 0.425 107 T N -0.580 113.913 114.554 -0.102 0.000 2.853 107 T HA 0.485 4.811 4.350 -0.039 0.000 0.311 107 T C -1.481 173.157 174.700 -0.104 0.000 1.307 107 T CA -0.490 61.562 62.100 -0.081 0.000 1.019 107 T CB 1.414 70.254 68.868 -0.047 0.000 1.264 107 T HN 0.610 nan 8.240 nan 0.000 0.497 108 Q N 1.431 121.107 119.800 -0.208 0.000 2.394 108 Q HA 0.518 4.835 4.340 -0.039 0.000 0.248 108 Q C 0.303 175.944 176.000 -0.598 0.000 0.992 108 Q CA -0.226 55.303 55.803 -0.457 0.000 0.888 108 Q CB 1.251 29.525 28.738 -0.773 0.000 1.257 108 Q HN 0.708 nan 8.270 nan 0.000 0.462 109 V N -1.829 117.800 119.914 -0.474 0.000 3.167 109 V HA 0.657 4.754 4.120 -0.039 0.000 0.310 109 V C -0.500 175.477 176.094 -0.195 0.000 1.207 109 V CA -1.154 60.987 62.300 -0.264 0.000 1.059 109 V CB 1.874 33.653 31.823 -0.074 0.000 1.079 109 V HN 0.616 nan 8.190 nan 0.000 0.446 110 I N 1.823 122.400 120.570 0.012 0.000 2.377 110 I HA 0.535 4.682 4.170 -0.039 0.000 0.293 110 I C -0.834 175.302 176.117 0.031 0.000 0.987 110 I CA -0.553 60.782 61.300 0.059 0.000 1.185 110 I CB 1.642 39.739 38.000 0.162 0.000 1.341 110 I HN 0.534 nan 8.210 nan 0.000 0.455 111 L N 9.024 130.252 121.223 0.008 0.000 2.296 111 L HA 0.751 5.067 4.340 -0.039 0.000 0.286 111 L C -0.443 176.427 176.870 0.001 0.000 1.023 111 L CA -0.315 54.523 54.840 -0.003 0.000 0.812 111 L CB 1.469 43.503 42.059 -0.042 0.000 1.223 111 L HN 0.464 nan 8.230 nan 0.000 0.421 112 V N 1.246 121.166 119.914 0.010 0.000 3.181 112 V HA 0.622 4.718 4.120 -0.039 0.000 0.308 112 V C -0.468 175.632 176.094 0.009 0.000 1.214 112 V CA -1.277 61.027 62.300 0.008 0.000 1.053 112 V CB 1.685 33.518 31.823 0.017 0.000 1.069 112 V HN 0.669 nan 8.190 nan 0.000 0.441 113 K N 1.014 121.417 120.400 0.004 0.000 2.295 113 K HA 0.325 4.621 4.320 -0.039 0.000 0.270 113 K C -0.129 176.478 176.600 0.011 0.000 1.011 113 K CA -0.200 56.092 56.287 0.009 0.000 0.953 113 K CB 0.586 33.087 32.500 0.002 0.000 0.956 113 K HN 0.722 nan 8.250 nan 0.000 0.477 114 Q N -0.078 119.730 119.800 0.013 0.000 2.330 114 Q HA 0.088 4.405 4.340 -0.039 0.000 0.279 114 Q C 0.962 176.966 176.000 0.007 0.000 1.024 114 Q CA 1.121 56.931 55.803 0.011 0.000 0.900 114 Q CB 0.684 29.428 28.738 0.011 0.000 1.221 114 Q HN 0.953 nan 8.270 nan 0.000 0.396 115 G N 1.309 110.113 108.800 0.007 0.000 2.259 115 G HA2 -0.282 3.654 3.960 -0.039 0.000 0.217 115 G HA3 -0.282 3.654 3.960 -0.039 0.000 0.217 115 G C 0.313 175.215 174.900 0.003 0.000 1.001 115 G CA 0.038 45.140 45.100 0.004 0.000 0.627 115 G HN 0.668 nan 8.290 nan 0.000 0.501 116 S N 2.074 117.777 115.700 0.005 0.000 2.560 116 S HA 0.457 4.903 4.470 -0.039 0.000 0.284 116 S C -0.026 174.578 174.600 0.007 0.000 1.327 116 S CA 0.106 58.309 58.200 0.004 0.000 1.055 116 S CB 1.245 64.449 63.200 0.007 0.000 0.868 116 S HN 0.288 nan 8.310 nan 0.000 0.506 117 P HA 0.098 nan 4.420 nan 0.000 0.245 117 P C -0.060 177.248 177.300 0.013 0.000 1.212 117 P CA -0.001 63.103 63.100 0.007 0.000 0.774 117 P CB -0.107 31.594 31.700 0.002 0.000 0.999 118 V N 1.796 121.721 119.914 0.017 0.000 2.540 118 V HA -0.036 4.060 4.120 -0.039 0.000 0.297 118 V C 1.550 177.665 176.094 0.036 0.000 1.024 118 V CA 0.873 63.191 62.300 0.030 0.000 1.105 118 V CB 0.302 32.148 31.823 0.039 0.000 0.938 118 V HN 0.128 nan 8.190 nan 0.000 0.482 119 K N 3.174 123.597 120.400 0.037 0.000 2.399 119 K HA 0.223 4.520 4.320 -0.039 0.000 0.196 119 K C 0.195 176.821 176.600 0.043 0.000 1.103 119 K CA 0.176 56.484 56.287 0.035 0.000 0.986 119 K CB 0.411 32.925 32.500 0.024 0.000 0.952 119 K HN 0.904 nan 8.250 nan 0.000 0.541 120 N N -1.986 116.744 118.700 0.050 0.000 3.179 120 N HA 0.248 4.964 4.740 -0.039 0.000 0.250 120 N C 0.036 175.583 175.510 0.062 0.000 1.507 120 N CA -0.343 52.732 53.050 0.042 0.000 0.883 120 N CB 0.560 39.050 38.487 0.005 0.000 1.435 120 N HN -0.172 nan 8.380 nan 0.000 0.532 121 A N -0.177 122.648 122.820 0.008 0.000 1.969 121 A HA 0.047 4.344 4.320 -0.039 0.000 0.218 121 A C 1.682 179.374 177.584 0.179 0.000 1.169 121 A CA 1.057 53.128 52.037 0.058 0.000 0.635 121 A CB -1.065 17.774 19.000 -0.269 0.000 0.810 121 A HN 0.592 nan 8.150 nan 0.000 0.445 122 L N -0.382 120.889 121.223 0.081 0.000 2.275 122 L HA -0.141 4.176 4.340 -0.039 0.000 0.215 122 L C 1.174 178.145 176.870 0.168 0.000 1.119 122 L CA 0.914 55.840 54.840 0.145 0.000 0.790 122 L CB -0.634 41.453 42.059 0.046 0.000 0.919 122 L HN 0.259 nan 8.230 nan 0.000 0.443 123 D N 0.273 120.740 120.400 0.110 0.000 2.371 123 D HA -0.028 4.589 4.640 -0.039 0.000 0.221 123 D C 2.038 178.360 176.300 0.038 0.000 0.986 123 D CA 0.753 54.793 54.000 0.066 0.000 0.899 123 D CB 0.170 40.996 40.800 0.045 0.000 0.902 123 D HN 0.358 nan 8.370 nan 0.000 0.530 124 L N 0.080 121.344 121.223 0.068 0.000 2.591 124 L HA 0.035 4.352 4.340 -0.039 0.000 0.228 124 L C 0.970 177.580 176.870 -0.434 0.000 1.133 124 L CA -0.210 54.562 54.840 -0.113 0.000 0.880 124 L CB -0.141 41.903 42.059 -0.026 0.000 1.033 124 L HN -0.207 nan 8.230 nan 0.000 0.450 125 K N 1.176 121.443 120.400 -0.222 0.000 2.491 125 K HA 0.136 4.432 4.320 -0.039 0.000 0.279 125 K C 1.191 177.685 176.600 -0.177 0.000 1.026 125 K CA 1.113 57.272 56.287 -0.213 0.000 1.070 125 K CB 0.190 32.742 32.500 0.086 0.000 0.887 125 K HN 0.211 nan 8.250 nan 0.000 0.481 126 G N 2.975 111.673 108.800 -0.169 0.000 2.184 126 G HA2 -0.310 3.626 3.960 -0.039 0.000 0.264 126 G HA3 -0.310 3.626 3.960 -0.039 0.000 0.264 126 G C -0.212 174.550 174.900 -0.230 0.000 0.975 126 G CA 0.674 45.730 45.100 -0.073 0.000 0.642 126 G HN 0.589 nan 8.290 nan 0.000 0.536 127 K N 0.727 120.954 120.400 -0.289 0.000 2.106 127 K HA 0.587 4.884 4.320 -0.039 0.000 0.246 127 K C 0.505 176.911 176.600 -0.323 0.000 0.987 127 K CA 0.044 56.157 56.287 -0.291 0.000 0.904 127 K CB 1.009 33.393 32.500 -0.193 0.000 1.071 127 K HN 0.270 nan 8.250 nan 0.000 0.453 128 T N -0.876 113.527 114.554 -0.252 0.000 2.806 128 T HA 0.518 4.845 4.350 -0.039 0.000 0.290 128 T C 0.122 174.788 174.700 -0.056 0.000 0.966 128 T CA -0.685 61.323 62.100 -0.153 0.000 1.060 128 T CB 0.065 68.865 68.868 -0.112 0.000 0.927 128 T HN 0.331 nan 8.240 nan 0.000 0.485 129 I N 2.387 122.957 120.570 0.001 0.000 2.406 129 I HA 0.546 4.692 4.170 -0.039 0.000 0.290 129 I C 0.810 176.990 176.117 0.105 0.000 0.999 129 I CA -1.027 60.301 61.300 0.047 0.000 1.124 129 I CB 1.948 39.990 38.000 0.069 0.000 1.289 129 I HN 0.898 nan 8.210 nan 0.000 0.441 130 G N 5.337 114.224 108.800 0.145 0.000 2.348 130 G HA2 0.660 4.597 3.960 -0.039 0.000 0.312 130 G HA3 0.660 4.597 3.960 -0.039 0.000 0.312 130 G C -0.601 174.419 174.900 0.199 0.000 1.126 130 G CA -0.390 44.878 45.100 0.281 0.000 0.865 130 G HN 0.553 nan 8.290 nan 0.000 0.474 131 V N -0.283 119.757 119.914 0.210 0.000 3.159 131 V HA 0.639 4.736 4.120 -0.039 0.000 0.308 131 V C -0.455 175.717 176.094 0.130 0.000 1.190 131 V CA -1.320 61.050 62.300 0.117 0.000 1.037 131 V CB 1.561 33.417 31.823 0.055 0.000 1.060 131 V HN 0.806 nan 8.190 nan 0.000 0.437 132 Q N 1.786 121.604 119.800 0.029 0.000 2.286 132 Q HA 0.287 4.603 4.340 -0.039 0.000 0.257 132 Q C 0.156 176.124 176.000 -0.052 0.000 0.941 132 Q CA -0.231 55.546 55.803 -0.043 0.000 0.912 132 Q CB 0.785 29.376 28.738 -0.246 0.000 1.192 132 Q HN 0.896 nan 8.270 nan 0.000 0.410 133 N N 2.552 121.254 118.700 0.003 0.000 2.353 133 N HA -0.033 4.683 4.740 -0.039 0.000 0.248 133 N C -0.572 175.035 175.510 0.162 0.000 1.240 133 N CA 1.406 54.490 53.050 0.057 0.000 0.862 133 N CB 0.306 38.846 38.487 0.089 0.000 1.086 133 N HN 0.833 nan 8.380 nan 0.000 0.453 134 A N 0.988 123.879 122.820 0.118 0.000 2.739 134 A HA -0.156 4.140 4.320 -0.039 0.000 0.296 134 A C 0.398 178.139 177.584 0.262 0.000 1.488 134 A CA 1.350 53.467 52.037 0.134 0.000 0.746 134 A CB -2.689 16.335 19.000 0.039 0.000 1.047 134 A HN 0.979 nan 8.150 nan 0.000 0.477 135 T N -4.095 110.537 114.554 0.129 0.000 2.926 135 T HA 0.681 5.007 4.350 -0.039 0.000 0.289 135 T C 1.258 175.989 174.700 0.053 0.000 1.054 135 T CA 0.340 62.487 62.100 0.078 0.000 1.015 135 T CB 1.377 70.175 68.868 -0.117 0.000 1.167 135 T HN 1.345 nan 8.240 nan 0.000 0.526 136 T N -2.020 112.565 114.554 0.052 0.000 3.007 136 T HA 0.095 4.421 4.350 -0.039 0.000 0.270 136 T C 2.151 176.872 174.700 0.034 0.000 1.107 136 T CA 1.009 63.139 62.100 0.051 0.000 1.118 136 T CB -0.923 67.980 68.868 0.059 0.000 0.889 136 T HN 0.846 nan 8.240 nan 0.000 0.506 137 G N 0.836 109.639 108.800 0.004 0.000 2.394 137 G HA2 -0.166 3.771 3.960 -0.039 0.000 0.215 137 G HA3 -0.166 3.771 3.960 -0.039 0.000 0.215 137 G C 1.491 176.420 174.900 0.049 0.000 1.165 137 G CA 0.667 45.767 45.100 -0.001 0.000 0.784 137 G HN 0.593 nan 8.290 nan 0.000 0.535 138 Q N 0.149 119.973 119.800 0.040 0.000 2.096 138 Q HA -0.160 4.156 4.340 -0.039 0.000 0.204 138 Q C 2.335 178.377 176.000 0.069 0.000 0.982 138 Q CA 1.841 57.677 55.803 0.055 0.000 0.850 138 Q CB -0.243 28.516 28.738 0.035 0.000 0.901 138 Q HN 0.662 nan 8.270 nan 0.000 0.422 139 E N -0.422 119.815 120.200 0.060 0.000 2.058 139 E HA -0.240 4.086 4.350 -0.039 0.000 0.194 139 E C 1.832 178.477 176.600 0.075 0.000 0.997 139 E CA 1.207 57.643 56.400 0.060 0.000 0.801 139 E CB -0.207 29.526 29.700 0.055 0.000 0.746 139 E HN 0.490 nan 8.360 nan 0.000 0.450 140 A N 0.992 123.877 122.820 0.108 0.000 1.933 140 A HA -0.102 4.194 4.320 -0.039 0.000 0.218 140 A C 2.357 180.021 177.584 0.134 0.000 1.175 140 A CA 1.812 53.945 52.037 0.159 0.000 0.628 140 A CB -0.703 18.492 19.000 0.326 0.000 0.814 140 A HN 0.424 nan 8.150 nan 0.000 0.444 141 A N -0.198 122.730 122.820 0.181 0.000 1.898 141 A HA -0.149 4.148 4.320 -0.039 0.000 0.216 141 A C 1.923 179.629 177.584 0.203 0.000 1.181 141 A CA 1.596 53.793 52.037 0.267 0.000 0.620 141 A CB -0.473 18.692 19.000 0.275 0.000 0.819 141 A HN 0.631 nan 8.150 nan 0.000 0.442 142 E N -0.328 119.945 120.200 0.122 0.000 2.106 142 E HA -0.149 4.178 4.350 -0.039 0.000 0.192 142 E C 2.030 178.645 176.600 0.024 0.000 0.984 142 E CA 1.125 57.577 56.400 0.086 0.000 0.806 142 E CB -0.112 29.625 29.700 0.061 0.000 0.750 142 E HN 0.554 nan 8.360 nan 0.000 0.458 143 K N 0.526 120.919 120.400 -0.011 0.000 2.097 143 K HA -0.097 4.200 4.320 -0.039 0.000 0.206 143 K C 2.088 178.592 176.600 -0.160 0.000 1.049 143 K CA 0.874 57.125 56.287 -0.059 0.000 0.933 143 K CB 0.017 32.492 32.500 -0.041 0.000 0.717 143 K HN 0.094 nan 8.250 nan 0.000 0.442 144 L N -0.930 120.100 121.223 -0.321 0.000 2.131 144 L HA -0.070 4.247 4.340 -0.039 0.000 0.206 144 L C 1.265 177.663 176.870 -0.787 0.000 1.087 144 L CA 1.025 55.434 54.840 -0.719 0.000 0.767 144 L CB 0.041 41.344 42.059 -1.259 0.000 0.917 144 L HN 0.132 nan 8.230 nan 0.000 0.441 145 F N -1.110 118.856 119.950 0.026 0.000 2.817 145 F HA 0.463 4.966 4.527 -0.040 0.000 0.333 145 F C 1.149 176.960 175.800 0.019 0.000 1.085 145 F CA -0.045 57.972 58.000 0.028 0.000 1.170 145 F CB -0.058 38.971 39.000 0.049 0.000 1.066 145 F HN -0.009 nan 8.300 nan 0.000 0.564 146 G N 1.583 110.460 108.800 0.129 0.000 2.733 146 G HA2 -0.195 3.742 3.960 -0.039 0.000 0.686 146 G HA3 -0.195 3.742 3.960 -0.039 0.000 0.686 146 G C -0.563 174.392 174.900 0.091 0.000 1.373 146 G CA -1.143 44.006 45.100 0.082 0.000 0.838 146 G HN 0.165 nan 8.290 nan 0.000 0.588 147 K N 0.341 120.772 120.400 0.051 0.000 2.382 147 K HA 0.567 4.864 4.320 -0.039 0.000 0.275 147 K C 0.848 177.458 176.600 0.017 0.000 1.009 147 K CA 0.892 57.201 56.287 0.037 0.000 0.970 147 K CB 1.016 33.527 32.500 0.018 0.000 0.934 147 K HN 1.552 nan 8.250 nan 0.000 0.479 148 G N 1.549 110.353 108.800 0.007 0.000 2.322 148 G HA2 0.102 4.039 3.960 -0.039 0.000 0.295 148 G HA3 0.102 4.039 3.960 -0.039 0.000 0.295 148 G C -2.469 172.411 174.900 -0.034 0.000 1.369 148 G CA -0.923 44.156 45.100 -0.036 0.000 0.821 148 G HN 0.359 nan 8.290 nan 0.000 0.536 149 P HA -0.101 nan 4.420 nan 0.000 0.221 149 P C 0.988 178.332 177.300 0.073 0.000 1.145 149 P CA 1.219 64.308 63.100 -0.019 0.000 0.795 149 P CB -0.087 31.594 31.700 -0.032 0.000 0.775 150 H N -0.805 118.253 119.070 -0.019 0.000 2.521 150 H HA 0.096 4.628 4.556 -0.039 0.000 0.286 150 H C 0.822 176.136 175.328 -0.024 0.000 1.034 150 H CA -0.308 55.722 56.048 -0.031 0.000 1.278 150 H CB -0.124 29.603 29.762 -0.059 0.000 1.386 150 H HN 0.164 nan 8.280 nan 0.000 0.567 151 I N 2.669 123.300 120.570 0.102 0.000 2.297 151 I HA 0.083 4.230 4.170 -0.039 0.000 0.291 151 I C -0.365 175.744 176.117 -0.013 0.000 1.033 151 I CA -0.517 60.818 61.300 0.058 0.000 1.253 151 I CB 0.848 38.890 38.000 0.069 0.000 1.396 151 I HN -0.046 nan 8.210 nan 0.000 0.476 152 K N 7.114 127.489 120.400 -0.041 0.000 2.213 152 K HA 0.493 4.789 4.320 -0.039 0.000 0.270 152 K C -0.664 175.635 176.600 -0.501 0.000 1.002 152 K CA -0.674 55.477 56.287 -0.227 0.000 0.868 152 K CB 1.802 34.248 32.500 -0.089 0.000 1.093 152 K HN 0.448 nan 8.250 nan 0.000 0.454 153 K N 2.572 122.559 120.400 -0.687 0.000 2.244 153 K HA 0.500 4.796 4.320 -0.039 0.000 0.260 153 K C -0.754 175.329 176.600 -0.862 0.000 0.951 153 K CA -0.542 55.413 56.287 -0.553 0.000 0.826 153 K CB 0.972 33.329 32.500 -0.238 0.000 1.108 153 K HN 0.258 nan 8.250 nan 0.000 0.433 154 F N 0.463 120.414 119.950 0.002 0.000 2.577 154 F HA 0.192 4.696 4.527 -0.040 0.000 0.318 154 F C 1.416 177.220 175.800 0.006 0.000 1.065 154 F CA -1.022 56.979 58.000 0.002 0.000 0.929 154 F CB 1.650 40.643 39.000 -0.012 0.000 1.237 154 F HN 0.509 nan 8.300 nan 0.000 0.468 155 E N 0.481 120.803 120.200 0.204 0.000 2.274 155 E HA -0.012 4.314 4.350 -0.039 0.000 0.194 155 E C 0.272 176.941 176.600 0.114 0.000 0.996 155 E CA 0.813 57.303 56.400 0.149 0.000 0.840 155 E CB 0.031 29.814 29.700 0.138 0.000 0.772 155 E HN 0.628 nan 8.360 nan 0.000 0.491 156 T N -4.432 110.184 114.554 0.102 0.000 2.907 156 T HA 0.339 4.665 4.350 -0.039 0.000 0.292 156 T C 0.866 175.581 174.700 0.026 0.000 1.043 156 T CA -0.333 61.789 62.100 0.037 0.000 1.003 156 T CB 1.465 70.367 68.868 0.055 0.000 1.084 156 T HN -0.187 nan 8.240 nan 0.000 0.483 157 T N 1.289 115.845 114.554 0.004 0.000 2.833 157 T HA -0.078 4.248 4.350 -0.039 0.000 0.269 157 T C 2.087 176.770 174.700 -0.029 0.000 1.054 157 T CA 1.029 63.148 62.100 0.031 0.000 1.135 157 T CB -0.311 68.668 68.868 0.186 0.000 0.869 157 T HN 0.497 nan 8.240 nan 0.000 0.466 158 V N 1.250 121.160 119.914 -0.007 0.000 2.255 158 V HA -0.179 3.917 4.120 -0.039 0.000 0.247 158 V C 2.637 178.657 176.094 -0.123 0.000 1.051 158 V CA 1.550 63.819 62.300 -0.051 0.000 1.018 158 V CB -0.690 31.138 31.823 0.008 0.000 0.641 158 V HN 0.328 nan 8.190 nan 0.000 0.445 159 V N 0.058 119.901 119.914 -0.118 0.000 2.427 159 V HA -0.239 3.857 4.120 -0.039 0.000 0.248 159 V C 2.688 178.455 176.094 -0.544 0.000 1.051 159 V CA 1.775 63.926 62.300 -0.247 0.000 1.048 159 V CB -1.175 30.559 31.823 -0.148 0.000 0.666 159 V HN 0.568 nan 8.190 nan 0.000 0.456 160 A N 0.266 122.815 122.820 -0.452 0.000 1.884 160 A HA -0.269 4.028 4.320 -0.039 0.000 0.219 160 A C 2.183 179.554 177.584 -0.356 0.000 1.197 160 A CA 2.419 54.188 52.037 -0.446 0.000 0.637 160 A CB -0.644 18.352 19.000 -0.007 0.000 0.827 160 A HN 0.511 nan 8.150 nan 0.000 0.450 161 I N -0.668 119.726 120.570 -0.295 0.000 2.226 161 I HA -0.293 3.854 4.170 -0.039 0.000 0.245 161 I C 2.636 178.584 176.117 -0.281 0.000 1.100 161 I CA 1.258 62.359 61.300 -0.332 0.000 1.374 161 I CB -0.320 37.366 38.000 -0.523 0.000 1.057 161 I HN 0.298 nan 8.210 nan 0.000 0.413 162 M N -0.167 119.279 119.600 -0.258 0.000 2.106 162 M HA -0.222 4.234 4.480 -0.039 0.000 0.259 162 M C 2.135 178.313 176.300 -0.203 0.000 1.068 162 M CA 1.704 56.889 55.300 -0.192 0.000 1.100 162 M CB -1.152 31.344 32.600 -0.172 0.000 1.351 162 M HN 0.223 nan 8.290 nan 0.000 0.404 163 E N 0.119 120.130 120.200 -0.314 0.000 2.208 163 E HA -0.087 4.240 4.350 -0.039 0.000 0.193 163 E C 2.046 178.559 176.600 -0.145 0.000 0.988 163 E CA 0.602 56.847 56.400 -0.258 0.000 0.828 163 E CB -0.370 29.075 29.700 -0.425 0.000 0.763 163 E HN 0.377 nan 8.360 nan 0.000 0.478 164 L N 0.660 121.793 121.223 -0.151 0.000 2.027 164 L HA -0.120 4.197 4.340 -0.039 0.000 0.206 164 L C 2.183 179.010 176.870 -0.072 0.000 1.074 164 L CA 1.440 56.224 54.840 -0.094 0.000 0.745 164 L CB -0.562 41.433 42.059 -0.106 0.000 0.898 164 L HN 0.054 nan 8.230 nan 0.000 0.433 165 L N 0.359 121.534 121.223 -0.081 0.000 2.083 165 L HA -0.190 4.126 4.340 -0.039 0.000 0.209 165 L C 1.759 178.608 176.870 -0.035 0.000 1.083 165 L CA 1.503 56.317 54.840 -0.043 0.000 0.752 165 L CB -0.882 41.159 42.059 -0.029 0.000 0.899 165 L HN 0.563 nan 8.230 nan 0.000 0.433 166 N N -0.137 118.534 118.700 -0.047 0.000 2.322 166 N HA 0.046 4.762 4.740 -0.039 0.000 0.194 166 N C 1.179 176.673 175.510 -0.027 0.000 1.126 166 N CA 0.689 53.719 53.050 -0.034 0.000 0.845 166 N CB 0.363 38.828 38.487 -0.037 0.000 0.976 166 N HN 0.228 nan 8.380 nan 0.000 0.475 167 G N -1.384 107.398 108.800 -0.029 0.000 2.159 167 G HA2 -0.261 3.676 3.960 -0.039 0.000 0.256 167 G HA3 -0.261 3.676 3.960 -0.039 0.000 0.256 167 G C 0.990 175.881 174.900 -0.016 0.000 0.977 167 G CA 0.271 45.358 45.100 -0.022 0.000 0.652 167 G HN 0.673 nan 8.290 nan 0.000 0.531 168 G N -0.711 108.080 108.800 -0.015 0.000 2.422 168 G HA2 0.368 4.305 3.960 -0.039 0.000 0.218 168 G HA3 0.368 4.305 3.960 -0.039 0.000 0.218 168 G C 0.962 175.879 174.900 0.028 0.000 1.140 168 G CA 2.247 47.354 45.100 0.012 0.000 0.775 168 G HN 1.840 nan 8.290 nan 0.000 0.545 169 V N -3.941 115.980 119.914 0.011 0.000 3.001 169 V HA 0.582 4.678 4.120 -0.039 0.000 0.314 169 V C -0.053 176.032 176.094 -0.015 0.000 1.099 169 V CA -0.809 61.500 62.300 0.016 0.000 0.989 169 V CB 2.114 33.977 31.823 0.066 0.000 1.040 169 V HN -0.065 nan 8.190 nan 0.000 0.434 170 D N 1.392 121.776 120.400 -0.026 0.000 2.305 170 D HA 0.483 5.099 4.640 -0.039 0.000 0.206 170 D C 0.628 176.917 176.300 -0.019 0.000 0.974 170 D CA 1.654 55.634 54.000 -0.034 0.000 0.871 170 D CB 1.186 41.950 40.800 -0.060 0.000 0.947 170 D HN 1.072 nan 8.370 nan 0.000 0.516 171 A N -0.236 122.580 122.820 -0.006 0.000 2.597 171 A HA 0.531 4.827 4.320 -0.039 0.000 0.292 171 A C -1.529 176.068 177.584 0.022 0.000 1.057 171 A CA -0.564 51.479 52.037 0.010 0.000 0.674 171 A CB 1.378 20.395 19.000 0.028 0.000 1.278 171 A HN -0.114 nan 8.150 nan 0.000 0.416 172 V N 1.632 121.554 119.914 0.013 0.000 2.604 172 V HA 0.525 4.621 4.120 -0.039 0.000 0.305 172 V C -0.599 175.503 176.094 0.013 0.000 1.043 172 V CA -0.326 61.982 62.300 0.014 0.000 0.888 172 V CB 1.750 33.551 31.823 -0.037 0.000 0.995 172 V HN 0.695 nan 8.190 nan 0.000 0.429 173 I N 3.813 124.397 120.570 0.023 0.000 2.339 173 I HA 0.604 4.751 4.170 -0.039 0.000 0.290 173 I C 0.157 176.242 176.117 -0.054 0.000 0.994 173 I CA 0.227 61.507 61.300 -0.033 0.000 1.191 173 I CB 1.794 39.795 38.000 0.001 0.000 1.343 173 I HN 0.704 nan 8.210 nan 0.000 0.458 174 T N 3.314 117.815 114.554 -0.089 0.000 2.645 174 T HA 0.283 4.610 4.350 -0.039 0.000 0.300 174 T C -1.496 173.177 174.700 -0.045 0.000 1.210 174 T CA -0.595 61.485 62.100 -0.033 0.000 1.034 174 T CB 1.462 70.333 68.868 0.005 0.000 1.537 174 T HN 0.412 nan 8.240 nan 0.000 0.492 175 D N 1.941 122.373 120.400 0.053 0.000 2.341 175 D HA 0.224 4.840 4.640 -0.039 0.000 0.245 175 D C 1.494 177.817 176.300 0.038 0.000 1.106 175 D CA -0.240 53.810 54.000 0.083 0.000 0.905 175 D CB 0.746 41.704 40.800 0.264 0.000 1.202 175 D HN 0.556 nan 8.370 nan 0.000 0.426 176 N N 1.734 120.458 118.700 0.041 0.000 2.061 176 N HA -0.265 4.451 4.740 -0.039 0.000 0.193 176 N C 1.372 176.925 175.510 0.072 0.000 1.030 176 N CA 1.585 54.654 53.050 0.032 0.000 0.856 176 N CB -0.408 38.089 38.487 0.017 0.000 1.023 176 N HN 0.374 nan 8.380 nan 0.000 0.424 177 A N 0.809 123.728 122.820 0.164 0.000 2.014 177 A HA 0.113 4.409 4.320 -0.039 0.000 0.218 177 A C 2.587 180.208 177.584 0.062 0.000 1.163 177 A CA 0.941 53.083 52.037 0.175 0.000 0.652 177 A CB -0.494 18.697 19.000 0.317 0.000 0.808 177 A HN 0.186 nan 8.150 nan 0.000 0.449 178 V N -0.200 119.713 119.914 -0.001 0.000 2.323 178 V HA -0.197 3.899 4.120 -0.039 0.000 0.244 178 V C 3.060 179.104 176.094 -0.083 0.000 1.041 178 V CA 1.839 64.027 62.300 -0.188 0.000 1.025 178 V CB -1.183 30.328 31.823 -0.519 0.000 0.656 178 V HN 0.580 nan 8.190 nan 0.000 0.451 179 A N 0.447 123.239 122.820 -0.046 0.000 1.877 179 A HA -0.240 4.057 4.320 -0.039 0.000 0.216 179 A C 2.077 179.688 177.584 0.045 0.000 1.186 179 A CA 2.111 54.147 52.037 -0.002 0.000 0.620 179 A CB -0.732 18.259 19.000 -0.015 0.000 0.822 179 A HN 0.579 nan 8.150 nan 0.000 0.443 180 N N -0.294 118.426 118.700 0.033 0.000 2.120 180 N HA -0.181 4.535 4.740 -0.039 0.000 0.188 180 N C 1.759 177.284 175.510 0.025 0.000 1.024 180 N CA 1.716 54.788 53.050 0.037 0.000 0.852 180 N CB -0.377 38.137 38.487 0.045 0.000 1.003 180 N HN 0.827 nan 8.380 nan 0.000 0.424 181 E N -0.387 119.819 120.200 0.009 0.000 2.107 181 E HA -0.175 4.152 4.350 -0.039 0.000 0.191 181 E C 1.936 178.500 176.600 -0.061 0.000 0.982 181 E CA 0.541 56.916 56.400 -0.041 0.000 0.809 181 E CB -0.280 29.365 29.700 -0.093 0.000 0.756 181 E HN 0.390 nan 8.360 nan 0.000 0.459 182 Y N 0.557 120.789 120.300 -0.113 0.000 2.128 182 Y HA -0.230 4.296 4.550 -0.040 0.000 0.284 182 Y C 2.053 177.907 175.900 -0.075 0.000 1.154 182 Y CA 1.853 59.889 58.100 -0.107 0.000 1.149 182 Y CB -0.221 38.176 38.460 -0.104 0.000 0.976 182 Y HN -0.038 nan 8.280 nan 0.000 0.505 183 V N 0.507 120.458 119.914 0.061 0.000 2.358 183 V HA -0.294 3.802 4.120 -0.039 0.000 0.246 183 V C 2.351 178.399 176.094 -0.076 0.000 1.047 183 V CA 2.306 64.614 62.300 0.014 0.000 1.035 183 V CB -0.631 31.224 31.823 0.054 0.000 0.658 183 V HN 0.320 nan 8.190 nan 0.000 0.452 184 K N 0.213 120.571 120.400 -0.070 0.000 2.097 184 K HA -0.161 4.135 4.320 -0.039 0.000 0.205 184 K C 1.771 178.298 176.600 -0.122 0.000 1.050 184 K CA 1.596 57.838 56.287 -0.075 0.000 0.938 184 K CB -0.084 32.386 32.500 -0.051 0.000 0.718 184 K HN 0.427 nan 8.250 nan 0.000 0.442 185 N N 0.727 119.316 118.700 -0.186 0.000 2.463 185 N HA -0.036 4.680 4.740 -0.039 0.000 0.181 185 N C -0.293 175.045 175.510 -0.286 0.000 1.078 185 N CA 0.571 53.484 53.050 -0.227 0.000 0.902 185 N CB 0.306 38.641 38.487 -0.255 0.000 0.970 185 N HN 0.201 nan 8.380 nan 0.000 0.451 186 N N 0.910 119.401 118.700 -0.348 0.000 2.696 186 N HA 0.154 4.870 4.740 -0.039 0.000 0.308 186 N C -1.987 173.421 175.510 -0.170 0.000 1.915 186 N CA -0.896 51.957 53.050 -0.330 0.000 0.906 186 N CB 1.797 39.907 38.487 -0.627 0.000 1.284 186 N HN 0.103 nan 8.380 nan 0.000 0.488 187 P HA -0.112 nan 4.420 nan 0.000 0.218 187 P C 0.796 178.069 177.300 -0.045 0.000 1.148 187 P CA 1.260 64.322 63.100 -0.064 0.000 0.822 187 P CB 0.410 32.076 31.700 -0.056 0.000 0.784 188 N N -0.275 118.395 118.700 -0.051 0.000 2.512 188 N HA -0.067 4.649 4.740 -0.039 0.000 0.183 188 N C 1.434 176.934 175.510 -0.016 0.000 1.073 188 N CA 0.708 53.739 53.050 -0.032 0.000 0.911 188 N CB -0.314 38.153 38.487 -0.033 0.000 0.964 188 N HN 0.160 nan 8.380 nan 0.000 0.447 189 K N 1.152 121.545 120.400 -0.012 0.000 2.432 189 K HA 0.060 4.356 4.320 -0.039 0.000 0.196 189 K C 0.066 176.686 176.600 0.033 0.000 1.038 189 K CA 0.110 56.414 56.287 0.028 0.000 0.986 189 K CB 0.119 32.672 32.500 0.088 0.000 0.782 189 K HN 0.128 nan 8.250 nan 0.000 0.485 190 K N 1.105 121.515 120.400 0.017 0.000 3.451 190 K HA -0.198 4.098 4.320 -0.039 0.000 0.273 190 K C -0.191 176.426 176.600 0.029 0.000 0.944 190 K CA 0.589 56.886 56.287 0.016 0.000 0.734 190 K CB -2.195 30.311 32.500 0.009 0.000 1.437 190 K HN 0.205 nan 8.250 nan 0.000 0.454 191 L N 0.280 121.532 121.223 0.048 0.000 2.365 191 L HA 0.425 4.742 4.340 -0.039 0.000 0.267 191 L C 0.704 177.600 176.870 0.044 0.000 1.033 191 L CA -0.765 54.109 54.840 0.056 0.000 0.802 191 L CB 1.481 43.603 42.059 0.105 0.000 1.267 191 L HN 0.350 nan 8.230 nan 0.000 0.457 192 Q N -0.187 119.636 119.800 0.038 0.000 2.462 192 Q HA 0.581 4.898 4.340 -0.039 0.000 0.285 192 Q C -2.002 174.018 176.000 0.034 0.000 1.035 192 Q CA -0.855 54.968 55.803 0.033 0.000 0.799 192 Q CB 2.445 31.199 28.738 0.026 0.000 1.452 192 Q HN 0.311 nan 8.270 nan 0.000 0.404 193 V N 2.736 122.671 119.914 0.034 0.000 2.394 193 V HA 0.457 4.554 4.120 -0.039 0.000 0.282 193 V C -0.326 175.794 176.094 0.042 0.000 1.031 193 V CA -0.652 61.668 62.300 0.034 0.000 0.881 193 V CB 1.286 33.127 31.823 0.030 0.000 0.982 193 V HN 0.780 nan 8.190 nan 0.000 0.451 194 I N 4.364 124.968 120.570 0.056 0.000 2.339 194 I HA 0.460 4.607 4.170 -0.039 0.000 0.290 194 I C 0.176 176.356 176.117 0.105 0.000 0.994 194 I CA -0.057 61.288 61.300 0.076 0.000 1.191 194 I CB 0.893 38.945 38.000 0.086 0.000 1.343 194 I HN 0.620 nan 8.210 nan 0.000 0.458 195 E N 5.733 125.990 120.200 0.096 0.000 2.266 195 E HA 0.218 4.544 4.350 -0.039 0.000 0.277 195 E C -1.132 175.561 176.600 0.156 0.000 1.018 195 E CA -0.434 56.041 56.400 0.124 0.000 0.840 195 E CB 1.588 31.334 29.700 0.077 0.000 1.082 195 E HN 0.446 nan 8.360 nan 0.000 0.395 196 D N 2.882 123.431 120.400 0.247 0.000 2.429 196 D HA 0.150 4.766 4.640 -0.039 0.000 0.255 196 D C -1.906 174.458 176.300 0.107 0.000 1.257 196 D CA -2.004 52.074 54.000 0.130 0.000 0.890 196 D CB 1.041 41.851 40.800 0.015 0.000 1.267 196 D HN 0.075 nan 8.370 nan 0.000 0.521 197 P HA -0.131 nan 4.420 nan 0.000 0.222 197 P C 1.240 178.540 177.300 -0.001 0.000 1.147 197 P CA 0.543 63.673 63.100 0.051 0.000 0.790 197 P CB 0.592 32.310 31.700 0.029 0.000 0.780 198 K N -0.277 120.098 120.400 -0.042 0.000 2.217 198 K HA -0.038 4.258 4.320 -0.039 0.000 0.202 198 K C 1.415 177.938 176.600 -0.129 0.000 1.051 198 K CA 0.872 57.116 56.287 -0.071 0.000 0.952 198 K CB 0.015 32.474 32.500 -0.069 0.000 0.736 198 K HN 0.012 nan 8.250 nan 0.000 0.453 199 N N -0.730 117.825 118.700 -0.242 0.000 2.273 199 N HA 0.059 4.775 4.740 -0.039 0.000 0.192 199 N C -0.770 174.471 175.510 -0.449 0.000 1.132 199 N CA 0.239 53.037 53.050 -0.420 0.000 0.887 199 N CB 0.635 38.736 38.487 -0.643 0.000 1.048 199 N HN -0.059 nan 8.380 nan 0.000 0.490 200 F N 1.139 121.078 119.950 -0.018 0.000 2.482 200 F HA 0.604 5.108 4.527 -0.038 0.000 0.331 200 F C 0.546 176.333 175.800 -0.021 0.000 1.115 200 F CA -1.675 56.316 58.000 -0.016 0.000 0.955 200 F CB 1.152 40.149 39.000 -0.006 0.000 1.136 200 F HN -0.208 nan 8.300 nan 0.000 0.452 201 A N 1.682 124.609 122.820 0.179 0.000 2.332 201 A HA 0.560 4.857 4.320 -0.039 0.000 0.258 201 A C 0.201 177.805 177.584 0.034 0.000 1.087 201 A CA -0.463 51.623 52.037 0.081 0.000 0.802 201 A CB 0.106 19.147 19.000 0.068 0.000 1.042 201 A HN 0.703 nan 8.150 nan 0.000 0.489 202 S N 0.686 116.378 115.700 -0.012 0.000 2.562 202 S HA 0.254 4.701 4.470 -0.039 0.000 0.281 202 S C -0.038 174.467 174.600 -0.159 0.000 1.333 202 S CA 0.077 58.201 58.200 -0.127 0.000 1.052 202 S CB 0.170 63.303 63.200 -0.112 0.000 0.884 202 S HN 0.648 nan 8.310 nan 0.000 0.506 203 E N 0.791 120.790 120.200 -0.335 0.000 2.317 203 E HA 0.422 4.748 4.350 -0.039 0.000 0.270 203 E C -1.650 174.626 176.600 -0.540 0.000 0.885 203 E CA -0.587 55.670 56.400 -0.237 0.000 0.760 203 E CB 1.689 31.342 29.700 -0.079 0.000 1.227 203 E HN 0.556 nan 8.360 nan 0.000 0.434 204 Y N 0.780 121.030 120.300 -0.084 0.000 2.376 204 Y HA 0.322 4.848 4.550 -0.040 0.000 0.340 204 Y C -0.639 175.236 175.900 -0.040 0.000 0.965 204 Y CA -0.977 57.045 58.100 -0.129 0.000 1.078 204 Y CB 1.011 39.410 38.460 -0.101 0.000 1.193 204 Y HN 0.431 nan 8.280 nan 0.000 0.452 205 Y N 1.313 121.541 120.300 -0.121 0.000 2.299 205 Y HA 0.608 5.135 4.550 -0.039 0.000 0.326 205 Y C 0.704 176.423 175.900 -0.302 0.000 1.164 205 Y CA -1.588 56.329 58.100 -0.305 0.000 1.234 205 Y CB 1.185 39.243 38.460 -0.670 0.000 1.219 205 Y HN 0.679 nan 8.280 nan 0.000 0.497 206 G N 2.044 110.951 108.800 0.179 0.000 2.563 206 G HA2 0.576 4.513 3.960 -0.039 0.000 0.302 206 G HA3 0.576 4.513 3.960 -0.039 0.000 0.302 206 G C -1.027 174.224 174.900 0.585 0.000 1.301 206 G CA -1.143 44.221 45.100 0.439 0.000 0.965 206 G HN 0.490 nan 8.290 nan 0.000 0.480 207 M N 0.737 120.638 119.600 0.502 0.000 2.240 207 M HA 0.361 4.817 4.480 -0.039 0.000 0.333 207 M C -0.046 176.143 176.300 -0.185 0.000 1.110 207 M CA 0.224 55.569 55.300 0.074 0.000 1.173 207 M CB 1.243 33.806 32.600 -0.061 0.000 1.458 207 M HN 0.432 nan 8.290 nan 0.000 0.458 208 I N 1.253 121.452 120.570 -0.619 0.000 2.785 208 I HA 0.620 4.766 4.170 -0.039 0.000 0.302 208 I C -1.720 173.777 176.117 -1.033 0.000 1.069 208 I CA -0.687 60.135 61.300 -0.797 0.000 1.045 208 I CB 1.496 39.041 38.000 -0.758 0.000 1.236 208 I HN 0.534 nan 8.210 nan 0.000 0.429 209 F N 4.653 124.435 119.950 -0.280 0.000 2.626 209 F HA 0.560 5.063 4.527 -0.041 0.000 0.311 209 F C -2.414 173.344 175.800 -0.070 0.000 1.088 209 F CA -2.164 55.750 58.000 -0.144 0.000 0.949 209 F CB 1.277 40.227 39.000 -0.083 0.000 1.322 209 F HN 0.208 nan 8.300 nan 0.000 0.461 210 P HA 0.027 nan 4.420 nan 0.000 0.268 210 P C -0.793 176.574 177.300 0.111 0.000 1.208 210 P CA -0.342 62.842 63.100 0.140 0.000 0.777 210 P CB 0.548 32.298 31.700 0.083 0.000 0.875 211 K N 3.160 123.590 120.400 0.051 0.000 2.511 211 K HA -0.051 4.245 4.320 -0.039 0.000 0.280 211 K C 0.414 177.020 176.600 0.010 0.000 1.008 211 K CA 0.772 57.069 56.287 0.016 0.000 1.050 211 K CB -0.831 31.647 32.500 -0.036 0.000 0.889 211 K HN 0.416 nan 8.250 nan 0.000 0.484 212 N N 0.699 119.400 118.700 0.002 0.000 2.782 212 N HA -0.212 4.504 4.740 -0.039 0.000 0.251 212 N C -0.914 174.576 175.510 -0.034 0.000 1.101 212 N CA 1.164 54.203 53.050 -0.017 0.000 0.764 212 N CB -1.865 36.613 38.487 -0.015 0.000 1.122 212 N HN 0.565 nan 8.380 nan 0.000 0.561 213 S N 0.185 115.861 115.700 -0.040 0.000 2.546 213 S HA 0.046 4.493 4.470 -0.039 0.000 0.290 213 S C 1.236 175.746 174.600 -0.149 0.000 1.290 213 S CA 0.074 58.227 58.200 -0.078 0.000 1.069 213 S CB 0.640 63.790 63.200 -0.083 0.000 0.846 213 S HN 0.210 nan 8.310 nan 0.000 0.495 214 E N 3.535 123.669 120.200 -0.109 0.000 2.511 214 E HA 0.031 4.357 4.350 -0.039 0.000 0.196 214 E C 1.142 177.646 176.600 -0.159 0.000 1.066 214 E CA 0.272 56.604 56.400 -0.114 0.000 0.871 214 E CB -0.038 29.625 29.700 -0.062 0.000 0.863 214 E HN 0.684 nan 8.360 nan 0.000 0.520 215 L N 0.469 121.549 121.223 -0.239 0.000 2.375 215 L HA -0.007 4.309 4.340 -0.039 0.000 0.215 215 L C 2.416 178.977 176.870 -0.515 0.000 1.108 215 L CA 0.470 55.148 54.840 -0.269 0.000 0.830 215 L CB -0.151 41.845 42.059 -0.105 0.000 0.959 215 L HN 0.012 nan 8.230 nan 0.000 0.457 216 K N 1.197 121.097 120.400 -0.834 0.000 2.032 216 K HA -0.201 4.095 4.320 -0.039 0.000 0.209 216 K C 2.168 178.580 176.600 -0.314 0.000 1.048 216 K CA 1.504 57.259 56.287 -0.888 0.000 0.927 216 K CB -0.060 32.053 32.500 -0.645 0.000 0.712 216 K HN 0.247 nan 8.250 nan 0.000 0.441 217 A N 1.443 124.136 122.820 -0.211 0.000 1.877 217 A HA -0.185 4.112 4.320 -0.039 0.000 0.216 217 A C 1.962 179.510 177.584 -0.061 0.000 1.186 217 A CA 1.764 53.743 52.037 -0.098 0.000 0.620 217 A CB -0.411 18.544 19.000 -0.075 0.000 0.822 217 A HN 0.326 nan 8.150 nan 0.000 0.443 218 K N -0.563 119.795 120.400 -0.071 0.000 2.057 218 K HA -0.073 4.224 4.320 -0.039 0.000 0.207 218 K C 1.899 178.499 176.600 -0.001 0.000 1.049 218 K CA 1.428 57.697 56.287 -0.030 0.000 0.931 218 K CB -0.329 32.154 32.500 -0.029 0.000 0.714 218 K HN 0.312 nan 8.250 nan 0.000 0.440 219 V N 1.862 121.779 119.914 0.004 0.000 2.358 219 V HA -0.232 3.865 4.120 -0.039 0.000 0.246 219 V C 1.618 177.770 176.094 0.096 0.000 1.047 219 V CA 1.821 64.174 62.300 0.087 0.000 1.035 219 V CB -0.389 31.585 31.823 0.252 0.000 0.658 219 V HN 0.278 nan 8.190 nan 0.000 0.452 220 D N -0.208 120.238 120.400 0.076 0.000 2.123 220 D HA -0.199 4.418 4.640 -0.039 0.000 0.196 220 D C 2.188 178.524 176.300 0.061 0.000 0.992 220 D CA 1.630 55.680 54.000 0.084 0.000 0.833 220 D CB -0.121 40.715 40.800 0.061 0.000 0.954 220 D HN 0.519 nan 8.370 nan 0.000 0.455 221 E N 0.783 121.005 120.200 0.037 0.000 2.072 221 E HA -0.059 4.268 4.350 -0.039 0.000 0.191 221 E C 1.857 178.480 176.600 0.040 0.000 0.985 221 E CA 1.377 57.796 56.400 0.031 0.000 0.801 221 E CB -0.285 29.425 29.700 0.017 0.000 0.750 221 E HN 0.145 nan 8.360 nan 0.000 0.452 222 A N 0.573 123.418 122.820 0.042 0.000 1.898 222 A HA -0.104 4.192 4.320 -0.039 0.000 0.216 222 A C 2.190 179.811 177.584 0.062 0.000 1.181 222 A CA 1.452 53.516 52.037 0.045 0.000 0.620 222 A CB -0.846 18.175 19.000 0.035 0.000 0.819 222 A HN 0.395 nan 8.150 nan 0.000 0.442 223 L N -0.002 121.269 121.223 0.081 0.000 2.042 223 L HA -0.170 4.147 4.340 -0.039 0.000 0.210 223 L C 2.186 179.112 176.870 0.094 0.000 1.076 223 L CA 2.294 57.200 54.840 0.110 0.000 0.749 223 L CB -0.587 41.560 42.059 0.148 0.000 0.893 223 L HN 0.356 nan 8.230 nan 0.000 0.432 224 K N -0.355 120.086 120.400 0.069 0.000 2.032 224 K HA -0.202 4.095 4.320 -0.039 0.000 0.209 224 K C 1.927 178.557 176.600 0.049 0.000 1.048 224 K CA 2.167 58.482 56.287 0.047 0.000 0.927 224 K CB -0.389 32.133 32.500 0.036 0.000 0.712 224 K HN 0.559 nan 8.250 nan 0.000 0.441 225 N N 0.124 118.856 118.700 0.052 0.000 2.084 225 N HA -0.149 4.567 4.740 -0.039 0.000 0.190 225 N C 1.801 177.352 175.510 0.070 0.000 1.030 225 N CA 1.033 54.114 53.050 0.052 0.000 0.849 225 N CB -0.022 38.491 38.487 0.045 0.000 1.012 225 N HN -0.086 nan 8.380 nan 0.000 0.423 226 V N 1.655 121.621 119.914 0.088 0.000 2.332 226 V HA -0.226 3.871 4.120 -0.039 0.000 0.248 226 V C 2.076 178.271 176.094 0.169 0.000 1.055 226 V CA 1.500 63.875 62.300 0.126 0.000 1.038 226 V CB -0.464 31.442 31.823 0.139 0.000 0.651 226 V HN 0.305 nan 8.190 nan 0.000 0.450 227 I N 0.241 120.895 120.570 0.139 0.000 2.202 227 I HA -0.197 3.950 4.170 -0.039 0.000 0.242 227 I C 2.355 178.519 176.117 0.078 0.000 1.091 227 I CA 1.411 62.769 61.300 0.096 0.000 1.368 227 I CB -0.540 37.436 38.000 -0.041 0.000 1.058 227 I HN 0.329 nan 8.210 nan 0.000 0.410 228 N N 0.728 119.463 118.700 0.057 0.000 2.149 228 N HA -0.168 4.549 4.740 -0.039 0.000 0.188 228 N C 1.960 177.506 175.510 0.060 0.000 1.019 228 N CA 1.856 54.935 53.050 0.047 0.000 0.857 228 N CB -0.455 38.054 38.487 0.037 0.000 0.997 228 N HN 0.404 nan 8.380 nan 0.000 0.426 229 S N -1.354 114.390 115.700 0.074 0.000 2.522 229 S HA 0.187 4.633 4.470 -0.039 0.000 0.227 229 S C 1.504 176.156 174.600 0.087 0.000 0.986 229 S CA 0.790 59.033 58.200 0.072 0.000 0.929 229 S CB 0.081 63.324 63.200 0.070 0.000 0.769 229 S HN 0.459 nan 8.310 nan 0.000 0.529 230 G N 1.249 110.117 108.800 0.114 0.000 2.175 230 G HA2 -0.318 3.618 3.960 -0.039 0.000 0.244 230 G HA3 -0.318 3.618 3.960 -0.039 0.000 0.244 230 G C 0.765 175.766 174.900 0.168 0.000 0.982 230 G CA 0.521 45.702 45.100 0.135 0.000 0.641 230 G HN 0.575 nan 8.290 nan 0.000 0.527 231 K N 0.016 120.515 120.400 0.166 0.000 2.103 231 K HA 0.071 4.368 4.320 -0.039 0.000 0.204 231 K C 1.916 178.647 176.600 0.219 0.000 1.052 231 K CA 1.804 58.187 56.287 0.159 0.000 0.945 231 K CB -0.482 32.091 32.500 0.122 0.000 0.722 231 K HN 0.511 nan 8.250 nan 0.000 0.443 232 Y N 0.870 121.262 120.300 0.154 0.000 2.128 232 Y HA -0.288 4.239 4.550 -0.038 0.000 0.284 232 Y C 2.413 178.508 175.900 0.325 0.000 1.154 232 Y CA 2.657 60.897 58.100 0.233 0.000 1.149 232 Y CB -0.784 37.814 38.460 0.230 0.000 0.976 232 Y HN 0.296 nan 8.280 nan 0.000 0.505 233 T N -1.263 113.584 114.554 0.489 0.000 2.867 233 T HA -0.186 4.141 4.350 -0.039 0.000 0.268 233 T C 1.528 176.419 174.700 0.319 0.000 1.057 233 T CA 1.785 64.127 62.100 0.405 0.000 1.136 233 T CB -0.425 68.629 68.868 0.309 0.000 0.874 233 T HN 0.616 nan 8.240 nan 0.000 0.466 234 E N 0.671 121.011 120.200 0.234 0.000 2.058 234 E HA -0.063 4.264 4.350 -0.039 0.000 0.194 234 E C 2.216 178.933 176.600 0.195 0.000 0.997 234 E CA 1.663 58.169 56.400 0.177 0.000 0.801 234 E CB -0.334 29.439 29.700 0.123 0.000 0.746 234 E HN 0.582 nan 8.360 nan 0.000 0.450 235 I N 0.177 120.870 120.570 0.205 0.000 2.179 235 I HA -0.299 3.847 4.170 -0.039 0.000 0.242 235 I C 2.410 178.832 176.117 0.509 0.000 1.088 235 I CA 1.239 62.693 61.300 0.256 0.000 1.357 235 I CB -0.347 37.688 38.000 0.058 0.000 1.051 235 I HN 0.132 nan 8.210 nan 0.000 0.409 236 Y N 2.003 122.567 120.300 0.440 0.000 2.128 236 Y HA -0.290 4.236 4.550 -0.039 0.000 0.284 236 Y C 2.538 178.737 175.900 0.497 0.000 1.154 236 Y CA 1.773 60.250 58.100 0.629 0.000 1.149 236 Y CB -0.104 38.593 38.460 0.395 0.000 0.976 236 Y HN -0.011 nan 8.280 nan 0.000 0.505 237 K N 0.114 120.789 120.400 0.459 0.000 2.097 237 K HA -0.214 4.083 4.320 -0.039 0.000 0.205 237 K C 2.191 178.837 176.600 0.077 0.000 1.050 237 K CA 1.425 57.875 56.287 0.271 0.000 0.938 237 K CB -0.206 32.428 32.500 0.223 0.000 0.718 237 K HN 0.263 nan 8.250 nan 0.000 0.442 238 K N 0.249 120.662 120.400 0.022 0.000 2.059 238 K HA -0.207 4.090 4.320 -0.039 0.000 0.212 238 K C 1.654 177.984 176.600 -0.451 0.000 1.050 238 K CA 1.897 58.038 56.287 -0.244 0.000 0.927 238 K CB -0.110 32.197 32.500 -0.320 0.000 0.714 238 K HN 0.220 nan 8.250 nan 0.000 0.447 239 W N -1.299 119.860 121.300 -0.235 0.000 2.640 239 W HA 0.102 4.733 4.660 -0.047 0.000 0.268 239 W C 1.273 177.221 176.519 -0.951 0.000 1.263 239 W CA -0.097 56.874 57.345 -0.624 0.000 1.344 239 W CB 0.260 29.255 29.460 -0.775 0.000 1.093 239 W HN 0.024 nan 8.180 nan 0.000 0.603 240 F N -1.207 118.676 119.950 -0.111 0.000 2.784 240 F HA 0.383 4.887 4.527 -0.038 0.000 0.323 240 F C 1.839 177.593 175.800 -0.075 0.000 1.085 240 F CA 0.380 58.267 58.000 -0.188 0.000 1.196 240 F CB -0.007 38.684 39.000 -0.514 0.000 1.053 240 F HN -0.093 nan 8.300 nan 0.000 0.578 241 G N 1.612 110.461 108.800 0.082 0.000 2.153 241 G HA2 -0.303 3.634 3.960 -0.039 0.000 0.252 241 G HA3 -0.303 3.634 3.960 -0.039 0.000 0.252 241 G C 0.174 175.153 174.900 0.133 0.000 0.994 241 G CA 0.768 45.912 45.100 0.074 0.000 0.698 241 G HN 0.528 nan 8.290 nan 0.000 0.521 242 K N -1.259 119.280 120.400 0.232 0.000 2.522 242 K HA 0.676 4.973 4.320 -0.039 0.000 0.275 242 K C -0.776 176.042 176.600 0.364 0.000 1.006 242 K CA -1.258 55.176 56.287 0.244 0.000 0.890 242 K CB 1.411 34.042 32.500 0.218 0.000 1.475 242 K HN -0.053 nan 8.250 nan 0.000 0.441 243 E N 2.166 122.504 120.200 0.231 0.000 2.373 243 E HA 0.194 4.520 4.350 -0.039 0.000 0.267 243 E C -2.019 174.584 176.600 0.004 0.000 1.032 243 E CA -1.547 54.952 56.400 0.164 0.000 0.889 243 E CB 0.575 30.325 29.700 0.083 0.000 0.984 243 E HN 0.448 nan 8.360 nan 0.000 0.425 244 P HA 0.171 nan 4.420 nan 0.000 0.276 244 P C -0.765 176.360 177.300 -0.291 0.000 1.261 244 P CA -0.459 62.221 63.100 -0.699 0.000 0.800 244 P CB 0.864 32.114 31.700 -0.750 0.000 1.066 245 K N 1.447 121.675 120.400 -0.287 0.000 2.357 245 K HA 0.273 4.569 4.320 -0.039 0.000 0.251 245 K C 1.208 177.709 176.600 -0.165 0.000 1.069 245 K CA -0.316 55.869 56.287 -0.169 0.000 0.994 245 K CB 0.124 32.541 32.500 -0.139 0.000 1.411 245 K HN 0.344 nan 8.250 nan 0.000 0.450 246 L N 1.410 122.551 121.223 -0.137 0.000 2.265 246 L HA -0.223 4.093 4.340 -0.039 0.000 0.215 246 L C 1.713 178.516 176.870 -0.111 0.000 1.117 246 L CA 1.026 55.777 54.840 -0.148 0.000 0.782 246 L CB -0.475 41.509 42.059 -0.125 0.000 0.914 246 L HN 0.617 nan 8.230 nan 0.000 0.441 247 D N 0.088 120.439 120.400 -0.082 0.000 2.309 247 D HA -0.210 4.406 4.640 -0.039 0.000 0.212 247 D C 1.954 178.226 176.300 -0.047 0.000 0.968 247 D CA 0.916 54.881 54.000 -0.059 0.000 0.882 247 D CB -0.271 40.503 40.800 -0.044 0.000 0.918 247 D HN 0.253 nan 8.370 nan 0.000 0.503 248 R N -0.115 120.354 120.500 -0.051 0.000 2.152 248 R HA 0.060 4.376 4.340 -0.039 0.000 0.232 248 R C 1.924 178.256 176.300 0.053 0.000 1.117 248 R CA 0.739 56.846 56.100 0.012 0.000 0.981 248 R CB -0.269 30.002 30.300 -0.048 0.000 0.870 248 R HN 0.316 nan 8.270 nan 0.000 0.451 249 L N 0.234 121.438 121.223 -0.032 0.000 2.591 249 L HA 0.047 4.363 4.340 -0.039 0.000 0.228 249 L C 1.246 178.072 176.870 -0.075 0.000 1.133 249 L CA 0.477 55.293 54.840 -0.042 0.000 0.880 249 L CB 0.059 42.068 42.059 -0.084 0.000 1.033 249 L HN -0.062 nan 8.230 nan 0.000 0.450 250 K N -0.110 120.244 120.400 -0.077 0.000 2.455 250 K HA 0.221 4.517 4.320 -0.039 0.000 0.206 250 K C 0.348 176.890 176.600 -0.098 0.000 1.027 250 K CA -0.065 56.175 56.287 -0.079 0.000 1.113 250 K CB 0.644 33.110 32.500 -0.057 0.000 0.850 250 K HN 0.193 nan 8.250 nan 0.000 0.503 251 Q N 0.000 119.713 119.800 -0.145 0.000 2.315 251 Q HA 0.000 4.316 4.340 -0.039 0.000 0.214 251 Q CA 0.000 55.712 55.803 -0.152 0.000 1.022 251 Q CB 0.000 28.646 28.738 -0.153 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481