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 3gfg_1_B DATA FIRST_RESID 8 DATA SEQUENCE RRKVDTIKVG ILGYGLSGSV FHGPLLDVLD EYQISKIMTS RTEEVKRDFP DATA SEQUENCE DAEVVHELEE ITNDPAIELV IVTTPSGLHY EHTMACIQAG KHVVMEKPMT DATA SEQUENCE ATAEEGETLK RAADEKGVLL SVYHNRRWDN DFLTIKKLIS EGSLEDINTY DATA SEQUENCE QVSYNRYRPE VQARWREKEG TATGTLYDLG SHIIDQTLHL FGMPKAVTAN DATA SEQUENCE VMAQRENAET VDYFHLTLDY GKLQAILYGG SIVPANGPRY QIHGKDSSFI DATA SEQUENCE KYGIDGQEDA LRAGRKPEDD SWGADVPEFY GKLTTIRGSD KKTETIPSVN DATA SEQUENCE GSYLTYYRKI AESIREGAAL PVTAEEGINV IRIIEAAMES SKEKRTIMLE 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.297 176.300 -0.005 0.000 0.893 8 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 8 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 9 R N 1.912 122.408 120.500 -0.007 0.000 3.045 9 R HA 0.458 4.816 4.340 0.030 0.000 0.245 9 R C -0.776 175.517 176.300 -0.011 0.000 1.333 9 R CA -1.199 54.896 56.100 -0.009 0.000 1.036 9 R CB 0.972 31.267 30.300 -0.008 0.000 1.340 9 R HN 0.492 nan 8.270 nan 0.000 0.488 10 K N 1.020 121.412 120.400 -0.013 0.000 2.448 10 K HA 0.069 4.407 4.320 0.030 0.000 0.278 10 K C -0.604 175.985 176.600 -0.020 0.000 1.009 10 K CA 0.064 56.342 56.287 -0.016 0.000 0.995 10 K CB 0.543 33.034 32.500 -0.015 0.000 0.917 10 K HN 0.171 nan 8.250 nan 0.000 0.481 11 V N 6.084 125.983 119.914 -0.024 0.000 2.299 11 V HA 0.048 4.185 4.120 0.030 0.000 0.255 11 V C -0.135 175.937 176.094 -0.038 0.000 1.100 11 V CA -0.449 61.831 62.300 -0.033 0.000 0.938 11 V CB 0.483 32.285 31.823 -0.037 0.000 1.139 11 V HN 0.828 nan 8.190 nan 0.000 0.490 12 D N 2.422 122.800 120.400 -0.037 0.000 2.411 12 D HA 0.241 4.899 4.640 0.030 0.000 0.251 12 D C 0.815 177.080 176.300 -0.057 0.000 1.201 12 D CA -0.025 53.952 54.000 -0.039 0.000 0.996 12 D CB 0.949 41.730 40.800 -0.030 0.000 1.101 12 D HN 0.571 nan 8.370 nan 0.000 0.504 13 T N -1.471 113.052 114.554 -0.053 0.000 2.937 13 T HA 0.162 4.530 4.350 0.030 0.000 0.316 13 T C 0.773 175.430 174.700 -0.071 0.000 1.079 13 T CA -0.384 61.674 62.100 -0.070 0.000 1.131 13 T CB -0.011 68.837 68.868 -0.035 0.000 1.000 13 T HN 0.182 nan 8.240 nan 0.000 0.549 14 I N 2.648 123.148 120.570 -0.117 0.000 2.471 14 I HA 0.154 4.342 4.170 0.030 0.000 0.286 14 I C 0.800 176.935 176.117 0.030 0.000 1.079 14 I CA -0.398 60.870 61.300 -0.053 0.000 1.398 14 I CB 0.451 38.386 38.000 -0.109 0.000 1.403 14 I HN 0.372 nan 8.210 nan 0.000 0.530 15 K N 6.404 126.815 120.400 0.019 0.000 2.285 15 K HA 0.385 4.723 4.320 0.030 0.000 0.286 15 K C -0.681 175.924 176.600 0.007 0.000 1.072 15 K CA -0.375 55.914 56.287 0.003 0.000 0.913 15 K CB 1.167 33.655 32.500 -0.021 0.000 1.067 15 K HN 0.269 nan 8.250 nan 0.000 0.479 16 V N 1.794 121.699 119.914 -0.015 0.000 2.435 16 V HA 0.498 4.636 4.120 0.030 0.000 0.290 16 V C 0.641 176.666 176.094 -0.117 0.000 1.030 16 V CA -1.005 61.265 62.300 -0.051 0.000 0.881 16 V CB 1.860 33.636 31.823 -0.078 0.000 0.983 16 V HN 0.819 nan 8.190 nan 0.000 0.445 17 G N 4.709 113.440 108.800 -0.114 0.000 2.368 17 G HA2 0.701 4.679 3.960 0.030 0.000 0.320 17 G HA3 0.701 4.679 3.960 0.030 0.000 0.320 17 G C -0.788 174.014 174.900 -0.164 0.000 1.158 17 G CA -0.500 44.512 45.100 -0.146 0.000 0.912 17 G HN 0.625 nan 8.290 nan 0.000 0.456 18 I N 2.466 122.921 120.570 -0.192 0.000 2.336 18 I HA 0.266 4.454 4.170 0.030 0.000 0.292 18 I C -0.107 175.922 176.117 -0.146 0.000 0.991 18 I CA -0.559 60.637 61.300 -0.173 0.000 1.227 18 I CB 1.736 39.638 38.000 -0.163 0.000 1.366 18 I HN 0.101 nan 8.210 nan 0.000 0.466 19 L N 6.365 127.504 121.223 -0.141 0.000 2.264 19 L HA 0.667 5.025 4.340 0.030 0.000 0.289 19 L C 0.578 177.413 176.870 -0.059 0.000 1.044 19 L CA -0.437 54.326 54.840 -0.127 0.000 0.807 19 L CB 0.797 42.754 42.059 -0.169 0.000 1.192 19 L HN 0.915 nan 8.230 nan 0.000 0.425 20 G N 2.289 111.083 108.800 -0.010 0.000 2.777 20 G HA2 -0.273 3.705 3.960 0.030 0.000 0.686 20 G HA3 -0.273 3.705 3.960 0.030 0.000 0.686 20 G C -1.245 173.737 174.900 0.137 0.000 1.177 20 G CA -0.595 44.538 45.100 0.055 0.000 0.775 20 G HN 0.642 nan 8.290 nan 0.000 0.613 21 Y N 2.364 122.648 120.300 -0.027 0.000 2.720 21 Y HA 0.510 5.078 4.550 0.030 0.000 0.264 21 Y C 1.184 177.079 175.900 -0.009 0.000 0.989 21 Y CA 0.438 58.525 58.100 -0.021 0.000 1.100 21 Y CB 0.093 38.543 38.460 -0.017 0.000 1.196 21 Y HN 0.988 nan 8.280 nan 0.000 0.631 22 G N -0.100 108.660 108.800 -0.067 0.000 2.829 22 G HA2 0.116 4.094 3.960 0.030 0.000 0.173 22 G HA3 0.116 4.094 3.960 0.030 0.000 0.173 22 G C 0.704 175.474 174.900 -0.216 0.000 1.476 22 G CA -0.003 45.041 45.100 -0.094 0.000 1.072 22 G HN 0.290 nan 8.290 nan 0.000 0.577 23 L N 0.088 121.200 121.223 -0.185 0.000 1.970 23 L HA -0.088 4.270 4.340 0.030 0.000 0.212 23 L C 3.038 179.592 176.870 -0.526 0.000 1.071 23 L CA 2.774 57.401 54.840 -0.356 0.000 0.751 23 L CB -0.844 41.063 42.059 -0.254 0.000 0.889 23 L HN 0.393 nan 8.230 nan 0.000 0.432 24 S N -0.302 115.270 115.700 -0.214 0.000 2.353 24 S HA -0.146 4.341 4.470 0.030 0.000 0.222 24 S C 1.865 176.518 174.600 0.089 0.000 1.035 24 S CA 1.262 59.500 58.200 0.064 0.000 1.025 24 S CB -1.118 62.241 63.200 0.264 0.000 0.902 24 S HN 0.715 nan 8.310 nan 0.000 0.440 25 G N 0.823 109.600 108.800 -0.039 0.000 2.408 25 G HA2 -0.159 3.818 3.960 0.030 0.000 0.217 25 G HA3 -0.159 3.818 3.960 0.030 0.000 0.217 25 G C 1.598 176.399 174.900 -0.164 0.000 1.150 25 G CA 1.306 46.384 45.100 -0.036 0.000 0.776 25 G HN 0.659 nan 8.290 nan 0.000 0.542 26 S N -0.984 114.410 115.700 -0.510 0.000 2.503 26 S HA 0.206 4.694 4.470 0.030 0.000 0.215 26 S C 1.838 176.252 174.600 -0.310 0.000 1.003 26 S CA 0.816 58.562 58.200 -0.755 0.000 0.910 26 S CB 0.567 62.974 63.200 -1.321 0.000 0.790 26 S HN 0.077 nan 8.310 nan 0.000 0.514 27 V N -0.152 119.573 119.914 -0.314 0.000 3.013 27 V HA 0.331 4.469 4.120 0.030 0.000 0.238 27 V C 1.502 177.611 176.094 0.024 0.000 1.161 27 V CA 0.506 62.672 62.300 -0.224 0.000 1.170 27 V CB -0.485 31.085 31.823 -0.421 0.000 0.917 27 V HN 0.420 nan 8.190 nan 0.000 0.478 28 F N -0.595 119.384 119.950 0.048 0.000 2.656 28 F HA 0.276 4.822 4.527 0.032 0.000 0.291 28 F C 2.219 177.905 175.800 -0.189 0.000 1.122 28 F CA 0.351 58.348 58.000 -0.006 0.000 1.427 28 F CB -0.542 38.447 39.000 -0.019 0.000 1.125 28 F HN 0.225 nan 8.300 nan 0.000 0.583 29 H N -1.328 117.817 119.070 0.125 0.000 2.338 29 H HA 0.249 4.823 4.556 0.030 0.000 0.291 29 H C 2.401 177.716 175.328 -0.022 0.000 0.989 29 H CA 0.954 56.999 56.048 -0.005 0.000 1.281 29 H CB -0.705 28.984 29.762 -0.121 0.000 1.484 29 H HN 0.181 nan 8.280 nan 0.000 0.576 30 G N 2.545 111.450 108.800 0.174 0.000 2.574 30 G HA2 -0.237 3.741 3.960 0.030 0.000 0.220 30 G HA3 -0.237 3.741 3.960 0.030 0.000 0.220 30 G C -0.800 174.265 174.900 0.274 0.000 1.173 30 G CA 0.969 46.224 45.100 0.259 0.000 0.772 30 G HN 0.351 nan 8.290 nan 0.000 0.585 31 P HA 0.036 nan 4.420 nan 0.000 0.221 31 P C 2.005 179.337 177.300 0.054 0.000 1.150 31 P CA 0.528 63.696 63.100 0.112 0.000 0.800 31 P CB -0.054 31.703 31.700 0.095 0.000 0.787 32 L N -1.471 119.787 121.223 0.059 0.000 2.027 32 L HA -0.137 4.221 4.340 0.030 0.000 0.206 32 L C 2.344 179.191 176.870 -0.039 0.000 1.074 32 L CA 1.371 56.227 54.840 0.027 0.000 0.745 32 L CB -1.154 40.997 42.059 0.153 0.000 0.898 32 L HN -0.054 nan 8.230 nan 0.000 0.433 33 L N -0.266 120.866 121.223 -0.152 0.000 2.131 33 L HA -0.219 4.139 4.340 0.030 0.000 0.210 33 L C 2.135 179.012 176.870 0.013 0.000 1.092 33 L CA 1.062 55.750 54.840 -0.253 0.000 0.759 33 L CB -0.562 41.213 42.059 -0.472 0.000 0.903 33 L HN 0.254 nan 8.230 nan 0.000 0.435 34 D N -0.228 120.244 120.400 0.120 0.000 2.219 34 D HA -0.139 4.518 4.640 0.030 0.000 0.205 34 D C 1.986 178.330 176.300 0.074 0.000 0.970 34 D CA 1.245 55.351 54.000 0.177 0.000 0.851 34 D CB 0.268 41.157 40.800 0.148 0.000 0.943 34 D HN 0.241 nan 8.370 nan 0.000 0.488 35 V N -1.749 118.182 119.914 0.029 0.000 3.471 35 V HA 0.249 4.387 4.120 0.030 0.000 0.258 35 V C 0.900 177.011 176.094 0.029 0.000 1.192 35 V CA -0.075 62.224 62.300 -0.000 0.000 1.116 35 V CB -0.536 31.249 31.823 -0.063 0.000 0.792 35 V HN -0.035 nan 8.190 nan 0.000 0.459 36 L N 2.842 124.112 121.223 0.078 0.000 2.281 36 L HA 0.346 4.704 4.340 0.030 0.000 0.285 36 L C 0.843 177.787 176.870 0.124 0.000 1.074 36 L CA -0.199 54.717 54.840 0.127 0.000 0.817 36 L CB 0.996 43.218 42.059 0.272 0.000 1.168 36 L HN 0.333 nan 8.230 nan 0.000 0.434 37 D N -0.127 120.306 120.400 0.054 0.000 2.349 37 D HA -0.095 4.563 4.640 0.030 0.000 0.224 37 D C 1.215 177.497 176.300 -0.030 0.000 1.029 37 D CA 0.103 54.120 54.000 0.027 0.000 0.879 37 D CB 0.172 40.979 40.800 0.012 0.000 0.906 37 D HN 0.478 nan 8.370 nan 0.000 0.528 38 E N -0.392 119.753 120.200 -0.092 0.000 2.171 38 E HA -0.151 4.216 4.350 0.030 0.000 0.197 38 E C -0.270 176.090 176.600 -0.400 0.000 0.997 38 E CA 0.965 57.188 56.400 -0.295 0.000 0.810 38 E CB -0.181 29.224 29.700 -0.491 0.000 0.738 38 E HN 0.481 nan 8.360 nan 0.000 0.467 39 Y N -0.351 119.934 120.300 -0.025 0.000 2.457 39 Y HA 0.424 4.992 4.550 0.030 0.000 0.333 39 Y C 0.100 175.976 175.900 -0.040 0.000 1.119 39 Y CA -0.833 57.240 58.100 -0.045 0.000 1.143 39 Y CB 1.436 39.845 38.460 -0.085 0.000 1.230 39 Y HN -0.238 nan 8.280 nan 0.000 0.469 40 Q N 2.236 122.106 119.800 0.118 0.000 2.274 40 Q HA 0.421 4.779 4.340 0.030 0.000 0.268 40 Q C -1.839 174.145 176.000 -0.026 0.000 1.015 40 Q CA -0.929 54.898 55.803 0.042 0.000 0.775 40 Q CB 1.290 30.038 28.738 0.015 0.000 1.256 40 Q HN 0.581 nan 8.270 nan 0.000 0.442 41 I N 3.105 123.607 120.570 -0.113 0.000 2.347 41 I HA 0.082 4.270 4.170 0.030 0.000 0.294 41 I C 0.907 176.903 176.117 -0.200 0.000 1.090 41 I CA 0.502 61.635 61.300 -0.277 0.000 1.314 41 I CB 0.887 38.464 38.000 -0.706 0.000 1.423 41 I HN 0.637 nan 8.210 nan 0.000 0.503 42 S N 4.811 120.419 115.700 -0.153 0.000 2.421 42 S HA 0.188 4.676 4.470 0.030 0.000 0.224 42 S C 0.628 175.142 174.600 -0.143 0.000 1.035 42 S CA 0.716 58.846 58.200 -0.117 0.000 0.953 42 S CB 0.252 63.400 63.200 -0.086 0.000 0.810 42 S HN 0.539 nan 8.310 nan 0.000 0.497 43 K N 0.124 120.418 120.400 -0.178 0.000 2.532 43 K HA 0.587 4.924 4.320 0.030 0.000 0.265 43 K C -1.613 174.849 176.600 -0.230 0.000 0.948 43 K CA -0.352 55.822 56.287 -0.188 0.000 0.842 43 K CB 2.307 34.715 32.500 -0.153 0.000 1.392 43 K HN -0.009 nan 8.250 nan 0.000 0.436 44 I N 2.363 122.785 120.570 -0.247 0.000 2.500 44 I HA 0.281 4.468 4.170 0.030 0.000 0.286 44 I C -0.762 175.215 176.117 -0.234 0.000 1.063 44 I CA -0.614 60.532 61.300 -0.256 0.000 1.062 44 I CB 1.931 39.714 38.000 -0.362 0.000 1.223 44 I HN 0.517 nan 8.210 nan 0.000 0.435 45 M N 6.206 125.692 119.600 -0.189 0.000 2.193 45 M HA 0.290 4.787 4.480 0.030 0.000 0.342 45 M C -0.530 175.705 176.300 -0.107 0.000 1.413 45 M CA 0.798 55.993 55.300 -0.175 0.000 1.191 45 M CB 0.271 32.771 32.600 -0.166 0.000 1.633 45 M HN 0.752 nan 8.290 nan 0.000 0.458 46 T N 1.172 115.658 114.554 -0.115 0.000 2.827 46 T HA 0.230 4.597 4.350 0.030 0.000 0.328 46 T C 0.534 175.268 174.700 0.057 0.000 1.598 46 T CA -0.202 61.896 62.100 -0.004 0.000 1.043 46 T CB 1.207 70.094 68.868 0.031 0.000 1.447 46 T HN 0.672 nan 8.240 nan 0.000 0.491 47 S N 1.915 117.688 115.700 0.123 0.000 2.528 47 S HA 0.164 4.652 4.470 0.030 0.000 0.219 47 S C 0.779 175.449 174.600 0.117 0.000 0.985 47 S CA -0.140 58.157 58.200 0.161 0.000 0.914 47 S CB -0.170 63.086 63.200 0.093 0.000 0.776 47 S HN 0.623 nan 8.310 nan 0.000 0.526 48 R N 2.233 122.792 120.500 0.099 0.000 3.701 48 R HA 0.245 4.603 4.340 0.030 0.000 0.210 48 R C 0.388 176.726 176.300 0.062 0.000 1.598 48 R CA 0.117 56.278 56.100 0.101 0.000 1.427 48 R CB -0.292 30.113 30.300 0.174 0.000 1.339 48 R HN 0.352 nan 8.270 nan 0.000 0.720 49 T N 0.764 115.350 114.554 0.053 0.000 2.737 49 T HA -0.118 4.249 4.350 0.030 0.000 0.265 49 T C 1.514 176.223 174.700 0.015 0.000 1.038 49 T CA 0.958 63.072 62.100 0.023 0.000 1.144 49 T CB 0.129 69.028 68.868 0.052 0.000 0.866 49 T HN 0.406 nan 8.240 nan 0.000 0.434 50 E N 1.380 121.599 120.200 0.033 0.000 2.153 50 E HA -0.125 4.243 4.350 0.030 0.000 0.194 50 E C 2.188 178.816 176.600 0.047 0.000 0.988 50 E CA 1.011 57.431 56.400 0.032 0.000 0.811 50 E CB -0.271 29.448 29.700 0.031 0.000 0.746 50 E HN 0.532 nan 8.360 nan 0.000 0.466 51 E N 0.437 120.686 120.200 0.081 0.000 2.072 51 E HA -0.091 4.277 4.350 0.030 0.000 0.191 51 E C 2.213 178.899 176.600 0.142 0.000 0.985 51 E CA 0.644 57.136 56.400 0.152 0.000 0.801 51 E CB -0.158 29.696 29.700 0.256 0.000 0.750 51 E HN 0.018 nan 8.360 nan 0.000 0.452 52 V N 0.879 120.786 119.914 -0.011 0.000 2.453 52 V HA -0.225 3.913 4.120 0.030 0.000 0.247 52 V C 2.244 178.328 176.094 -0.017 0.000 1.048 52 V CA 1.770 63.973 62.300 -0.161 0.000 1.049 52 V CB -0.365 31.251 31.823 -0.345 0.000 0.672 52 V HN 0.202 nan 8.190 nan 0.000 0.457 53 K N 0.694 121.088 120.400 -0.010 0.000 2.097 53 K HA -0.214 4.124 4.320 0.030 0.000 0.206 53 K C 2.355 178.956 176.600 0.002 0.000 1.049 53 K CA 1.631 57.919 56.287 0.002 0.000 0.933 53 K CB -0.220 32.280 32.500 -0.000 0.000 0.717 53 K HN 0.357 nan 8.250 nan 0.000 0.442 54 R N -0.006 120.499 120.500 0.009 0.000 2.090 54 R HA -0.115 4.243 4.340 0.030 0.000 0.228 54 R C 0.731 176.997 176.300 -0.056 0.000 1.110 54 R CA 1.943 58.038 56.100 -0.009 0.000 0.973 54 R CB -0.011 30.296 30.300 0.012 0.000 0.869 54 R HN 0.258 nan 8.270 nan 0.000 0.440 55 D N -0.792 119.572 120.400 -0.059 0.000 2.262 55 D HA 0.013 4.671 4.640 0.030 0.000 0.212 55 D C -0.214 175.700 176.300 -0.644 0.000 0.964 55 D CA 0.879 54.714 54.000 -0.275 0.000 0.875 55 D CB 0.321 41.061 40.800 -0.100 0.000 0.996 55 D HN 0.134 nan 8.370 nan 0.000 0.497 56 F N 0.029 119.961 119.950 -0.030 0.000 2.622 56 F HA 0.299 4.843 4.527 0.029 0.000 0.338 56 F C -1.889 173.875 175.800 -0.059 0.000 1.334 56 F CA -1.890 56.080 58.000 -0.051 0.000 1.179 56 F CB 1.918 40.867 39.000 -0.086 0.000 1.471 56 F HN -0.225 nan 8.300 nan 0.000 0.576 57 P HA -0.142 nan 4.420 nan 0.000 0.222 57 P C 0.478 177.796 177.300 0.030 0.000 1.142 57 P CA 1.496 64.610 63.100 0.023 0.000 0.788 57 P CB 0.273 31.973 31.700 -0.000 0.000 0.767 58 D N -2.066 118.367 120.400 0.055 0.000 2.433 58 D HA 0.181 4.839 4.640 0.030 0.000 0.211 58 D C 0.700 177.005 176.300 0.009 0.000 1.114 58 D CA -0.060 53.957 54.000 0.028 0.000 0.837 58 D CB 0.262 41.079 40.800 0.028 0.000 0.984 58 D HN 0.059 nan 8.370 nan 0.000 0.505 59 A N 1.028 123.858 122.820 0.015 0.000 2.371 59 A HA 0.239 4.577 4.320 0.030 0.000 0.257 59 A C 0.299 177.835 177.584 -0.080 0.000 1.089 59 A CA -0.256 51.744 52.037 -0.061 0.000 0.794 59 A CB 0.866 19.791 19.000 -0.125 0.000 1.029 59 A HN 0.017 nan 8.150 nan 0.000 0.488 60 E N 1.848 121.986 120.200 -0.103 0.000 2.227 60 E HA 0.442 4.810 4.350 0.030 0.000 0.282 60 E C -1.101 175.405 176.600 -0.157 0.000 1.015 60 E CA -0.508 55.828 56.400 -0.106 0.000 0.823 60 E CB 1.003 30.651 29.700 -0.088 0.000 1.081 60 E HN 0.398 nan 8.360 nan 0.000 0.396 61 V N 5.601 125.416 119.914 -0.165 0.000 2.461 61 V HA 0.210 4.348 4.120 0.030 0.000 0.275 61 V C 0.370 176.254 176.094 -0.349 0.000 1.047 61 V CA -0.260 61.889 62.300 -0.252 0.000 0.955 61 V CB 0.832 32.529 31.823 -0.209 0.000 0.988 61 V HN 0.545 nan 8.190 nan 0.000 0.471 62 V N 2.324 121.970 119.914 -0.447 0.000 3.155 62 V HA 0.650 4.788 4.120 0.030 0.000 0.313 62 V C 0.130 175.817 176.094 -0.678 0.000 1.162 62 V CA -0.510 61.504 62.300 -0.478 0.000 1.048 62 V CB 2.297 33.985 31.823 -0.225 0.000 1.092 62 V HN 0.773 nan 8.190 nan 0.000 0.447 63 H N -0.651 118.387 119.070 -0.053 0.000 3.622 63 H HA 0.441 5.015 4.556 0.030 0.000 0.259 63 H C -0.299 175.005 175.328 -0.040 0.000 1.145 63 H CA 0.266 56.288 56.048 -0.042 0.000 1.178 63 H CB 1.641 31.384 29.762 -0.031 0.000 1.542 63 H HN 0.796 nan 8.280 nan 0.000 0.586 64 E N 0.930 121.149 120.200 0.033 0.000 2.238 64 E HA 0.196 4.564 4.350 0.030 0.000 0.267 64 E C 0.583 177.151 176.600 -0.054 0.000 0.887 64 E CA -0.458 55.944 56.400 0.004 0.000 0.769 64 E CB 2.172 31.882 29.700 0.018 0.000 1.187 64 E HN -0.064 nan 8.360 nan 0.000 0.416 65 L N 3.298 124.478 121.223 -0.071 0.000 2.081 65 L HA -0.155 4.203 4.340 0.030 0.000 0.212 65 L C 1.221 178.038 176.870 -0.087 0.000 1.080 65 L CA 2.022 56.788 54.840 -0.124 0.000 0.754 65 L CB -0.224 41.761 42.059 -0.124 0.000 0.893 65 L HN 0.702 nan 8.230 nan 0.000 0.433 66 E N -0.175 119.995 120.200 -0.050 0.000 2.267 66 E HA -0.204 4.164 4.350 0.030 0.000 0.197 66 E C 2.015 178.585 176.600 -0.051 0.000 0.998 66 E CA 1.216 57.591 56.400 -0.042 0.000 0.830 66 E CB -0.151 29.535 29.700 -0.024 0.000 0.751 66 E HN 0.634 nan 8.360 nan 0.000 0.491 67 E N -0.242 119.922 120.200 -0.060 0.000 2.208 67 E HA -0.116 4.252 4.350 0.030 0.000 0.193 67 E C 1.534 178.086 176.600 -0.079 0.000 0.988 67 E CA 0.490 56.850 56.400 -0.065 0.000 0.828 67 E CB 0.114 29.771 29.700 -0.071 0.000 0.763 67 E HN 0.250 nan 8.360 nan 0.000 0.478 68 I N 1.156 121.669 120.570 -0.094 0.000 2.270 68 I HA -0.162 4.026 4.170 0.030 0.000 0.239 68 I C 2.912 178.980 176.117 -0.082 0.000 1.080 68 I CA 1.581 62.822 61.300 -0.099 0.000 1.383 68 I CB -1.639 36.287 38.000 -0.123 0.000 1.097 68 I HN 0.165 nan 8.210 nan 0.000 0.420 69 T N 0.246 114.753 114.554 -0.079 0.000 2.720 69 T HA -0.157 4.211 4.350 0.030 0.000 0.268 69 T C 1.381 176.047 174.700 -0.056 0.000 1.037 69 T CA 1.534 63.595 62.100 -0.066 0.000 1.144 69 T CB -0.519 68.315 68.868 -0.057 0.000 0.864 69 T HN 0.153 nan 8.240 nan 0.000 0.444 70 N N 1.690 120.360 118.700 -0.050 0.000 2.383 70 N HA 0.136 4.894 4.740 0.030 0.000 0.192 70 N C -0.303 175.181 175.510 -0.043 0.000 1.141 70 N CA 0.111 53.136 53.050 -0.042 0.000 0.851 70 N CB -0.134 38.333 38.487 -0.033 0.000 0.976 70 N HN 0.534 nan 8.380 nan 0.000 0.465 71 D N 1.435 121.804 120.400 -0.051 0.000 2.380 71 D HA 0.134 4.792 4.640 0.030 0.000 0.230 71 D C -1.406 174.864 176.300 -0.051 0.000 1.154 71 D CA -2.167 51.802 54.000 -0.050 0.000 0.859 71 D CB 1.572 42.337 40.800 -0.058 0.000 1.045 71 D HN 0.029 nan 8.370 nan 0.000 0.495 72 P HA -0.152 nan 4.420 nan 0.000 0.219 72 P C 0.952 178.224 177.300 -0.046 0.000 1.146 72 P CA 0.789 63.862 63.100 -0.044 0.000 0.808 72 P CB 0.268 31.947 31.700 -0.036 0.000 0.779 73 A N -0.244 122.550 122.820 -0.043 0.000 1.968 73 A HA -0.016 4.322 4.320 0.030 0.000 0.217 73 A C 1.386 178.944 177.584 -0.044 0.000 1.169 73 A CA 0.567 52.580 52.037 -0.041 0.000 0.638 73 A CB -0.801 18.176 19.000 -0.038 0.000 0.812 73 A HN 0.049 nan 8.150 nan 0.000 0.446 74 I N 0.939 121.478 120.570 -0.052 0.000 2.588 74 I HA 0.065 4.252 4.170 0.030 0.000 0.283 74 I C 0.761 176.844 176.117 -0.056 0.000 1.119 74 I CA 0.472 61.740 61.300 -0.053 0.000 1.419 74 I CB 0.411 38.372 38.000 -0.066 0.000 1.394 74 I HN 0.468 nan 8.210 nan 0.000 0.562 75 E N 4.353 124.531 120.200 -0.037 0.000 2.391 75 E HA 0.146 4.514 4.350 0.030 0.000 0.206 75 E C -0.364 176.234 176.600 -0.004 0.000 0.851 75 E CA -0.117 56.256 56.400 -0.044 0.000 1.059 75 E CB 0.775 30.479 29.700 0.007 0.000 1.065 75 E HN 0.323 nan 8.360 nan 0.000 0.512 76 L N 1.665 122.916 121.223 0.047 0.000 2.381 76 L HA 0.393 4.751 4.340 0.030 0.000 0.274 76 L C -1.344 175.538 176.870 0.019 0.000 0.988 76 L CA -0.957 53.941 54.840 0.095 0.000 0.824 76 L CB 2.094 44.258 42.059 0.176 0.000 1.263 76 L HN -0.256 nan 8.230 nan 0.000 0.410 77 V N 6.120 126.039 119.914 0.009 0.000 2.384 77 V HA 0.476 4.614 4.120 0.030 0.000 0.287 77 V C -0.098 175.964 176.094 -0.052 0.000 1.020 77 V CA -0.619 61.653 62.300 -0.046 0.000 0.850 77 V CB 1.559 33.344 31.823 -0.063 0.000 0.987 77 V HN 0.504 nan 8.190 nan 0.000 0.436 78 I N 5.599 126.104 120.570 -0.109 0.000 2.312 78 I HA 0.296 4.484 4.170 0.030 0.000 0.291 78 I C 0.041 176.033 176.117 -0.207 0.000 1.031 78 I CA -0.399 60.798 61.300 -0.171 0.000 1.293 78 I CB 1.282 39.124 38.000 -0.263 0.000 1.403 78 I HN 0.233 nan 8.210 nan 0.000 0.484 79 V N 6.652 126.439 119.914 -0.212 0.000 2.334 79 V HA 0.234 4.372 4.120 0.030 0.000 0.267 79 V C 1.068 176.998 176.094 -0.274 0.000 1.040 79 V CA -0.199 61.972 62.300 -0.214 0.000 0.866 79 V CB 0.811 32.508 31.823 -0.210 0.000 1.019 79 V HN 0.913 nan 8.190 nan 0.000 0.468 80 T N -0.559 113.889 114.554 -0.176 0.000 3.200 80 T HA 0.134 4.502 4.350 0.030 0.000 0.284 80 T C 0.617 175.352 174.700 0.057 0.000 1.009 80 T CA 0.098 62.145 62.100 -0.088 0.000 0.907 80 T CB -0.054 68.746 68.868 -0.112 0.000 1.120 80 T HN 0.637 nan 8.240 nan 0.000 0.534 81 T N 0.903 115.514 114.554 0.095 0.000 2.788 81 T HA 0.490 4.858 4.350 0.030 0.000 0.287 81 T C -2.755 172.115 174.700 0.284 0.000 1.007 81 T CA -1.629 60.586 62.100 0.191 0.000 1.005 81 T CB -0.121 68.905 68.868 0.264 0.000 1.012 81 T HN -0.034 nan 8.240 nan 0.000 0.530 82 P HA 0.095 nan 4.420 nan 0.000 0.264 82 P C 1.023 178.343 177.300 0.033 0.000 1.183 82 P CA 0.152 63.323 63.100 0.119 0.000 0.763 82 P CB 0.223 31.974 31.700 0.086 0.000 0.807 83 S N 3.329 118.902 115.700 -0.211 0.000 2.457 83 S HA -0.269 4.218 4.470 0.030 0.000 0.269 83 S C 2.033 176.433 174.600 -0.335 0.000 1.139 83 S CA 2.313 60.174 58.200 -0.565 0.000 1.176 83 S CB -1.197 61.786 63.200 -0.362 0.000 1.088 83 S HN 0.782 nan 8.310 nan 0.000 0.443 84 G N -0.801 107.911 108.800 -0.147 0.000 2.776 84 G HA2 0.089 4.067 3.960 0.030 0.000 0.209 84 G HA3 0.089 4.067 3.960 0.030 0.000 0.209 84 G C 0.872 175.742 174.900 -0.052 0.000 1.145 84 G CA 0.253 45.302 45.100 -0.085 0.000 0.791 84 G HN 0.432 nan 8.290 nan 0.000 0.530 85 L N -0.722 120.478 121.223 -0.038 0.000 2.664 85 L HA 0.329 4.686 4.340 0.030 0.000 0.233 85 L C 2.008 178.817 176.870 -0.102 0.000 1.113 85 L CA 0.030 54.757 54.840 -0.189 0.000 0.896 85 L CB -0.608 41.271 42.059 -0.300 0.000 1.163 85 L HN 0.319 nan 8.230 nan 0.000 0.497 86 H N -1.835 117.197 119.070 -0.063 0.000 2.289 86 H HA -0.291 4.283 4.556 0.029 0.000 0.296 86 H C 1.889 177.238 175.328 0.036 0.000 1.091 86 H CA 2.330 58.387 56.048 0.015 0.000 1.274 86 H CB 0.122 29.907 29.762 0.038 0.000 1.364 86 H HN 0.301 nan 8.280 nan 0.000 0.490 87 Y N 1.690 122.040 120.300 0.083 0.000 2.133 87 Y HA -0.198 4.370 4.550 0.029 0.000 0.287 87 Y C 2.425 178.334 175.900 0.015 0.000 1.134 87 Y CA 1.603 59.727 58.100 0.041 0.000 1.133 87 Y CB -0.111 38.361 38.460 0.019 0.000 0.987 87 Y HN 0.155 nan 8.280 nan 0.000 0.502 88 E N -0.900 119.332 120.200 0.054 0.000 2.038 88 E HA -0.286 4.082 4.350 0.030 0.000 0.195 88 E C 2.003 178.593 176.600 -0.017 0.000 1.000 88 E CA 1.939 58.324 56.400 -0.024 0.000 0.803 88 E CB -0.360 29.309 29.700 -0.051 0.000 0.750 88 E HN 0.701 nan 8.360 nan 0.000 0.448 89 H N -0.788 118.264 119.070 -0.029 0.000 2.357 89 H HA -0.052 4.521 4.556 0.029 0.000 0.301 89 H C 2.287 177.558 175.328 -0.095 0.000 1.082 89 H CA 1.243 57.259 56.048 -0.053 0.000 1.342 89 H CB 0.128 29.867 29.762 -0.038 0.000 1.389 89 H HN 0.087 nan 8.280 nan 0.000 0.511 90 T N 0.939 115.498 114.554 0.009 0.000 2.708 90 T HA -0.191 4.177 4.350 0.030 0.000 0.266 90 T C 2.022 176.649 174.700 -0.122 0.000 1.037 90 T CA 1.384 63.446 62.100 -0.063 0.000 1.146 90 T CB -0.235 68.592 68.868 -0.069 0.000 0.865 90 T HN 0.156 nan 8.240 nan 0.000 0.435 91 M N 1.961 121.411 119.600 -0.250 0.000 2.108 91 M HA 0.068 4.565 4.480 0.030 0.000 0.261 91 M C 2.243 178.466 176.300 -0.128 0.000 1.066 91 M CA 1.443 56.581 55.300 -0.270 0.000 1.107 91 M CB -0.812 31.496 32.600 -0.487 0.000 1.356 91 M HN 0.205 nan 8.290 nan 0.000 0.406 92 A N -1.337 121.434 122.820 -0.081 0.000 2.014 92 A HA -0.111 4.227 4.320 0.030 0.000 0.218 92 A C 2.313 179.872 177.584 -0.042 0.000 1.163 92 A CA 1.526 53.540 52.037 -0.038 0.000 0.652 92 A CB -1.366 17.634 19.000 0.001 0.000 0.808 92 A HN 0.679 nan 8.150 nan 0.000 0.449 93 C N -0.689 118.583 119.300 -0.046 0.000 2.453 93 C HA -0.063 4.415 4.460 0.030 0.000 0.277 93 C C 2.511 177.473 174.990 -0.047 0.000 1.262 93 C CA 0.913 59.901 59.018 -0.049 0.000 1.718 93 C CB -1.343 26.369 27.740 -0.046 0.000 2.031 93 C HN 0.642 nan 8.230 nan 0.000 0.480 94 I N 0.757 121.300 120.570 -0.045 0.000 2.163 94 I HA -0.284 3.903 4.170 0.030 0.000 0.243 94 I C 2.681 178.777 176.117 -0.035 0.000 1.085 94 I CA 1.514 62.794 61.300 -0.033 0.000 1.347 94 I CB -0.548 37.432 38.000 -0.033 0.000 1.044 94 I HN 0.385 nan 8.210 nan 0.000 0.408 95 Q N 0.353 120.130 119.800 -0.039 0.000 2.170 95 Q HA -0.114 4.244 4.340 0.030 0.000 0.203 95 Q C 2.181 178.162 176.000 -0.033 0.000 0.976 95 Q CA 1.649 57.434 55.803 -0.031 0.000 0.858 95 Q CB -0.434 28.288 28.738 -0.028 0.000 0.907 95 Q HN 0.599 nan 8.270 nan 0.000 0.433 96 A N -0.298 122.497 122.820 -0.041 0.000 2.251 96 A HA 0.373 4.710 4.320 0.030 0.000 0.209 96 A C 1.278 178.826 177.584 -0.060 0.000 1.187 96 A CA 0.743 52.752 52.037 -0.046 0.000 0.823 96 A CB -0.178 18.793 19.000 -0.049 0.000 0.846 96 A HN 0.381 nan 8.150 nan 0.000 0.486 97 G N -0.179 108.584 108.800 -0.063 0.000 2.182 97 G HA2 -0.204 3.774 3.960 0.030 0.000 0.248 97 G HA3 -0.204 3.774 3.960 0.030 0.000 0.248 97 G C -0.129 174.680 174.900 -0.151 0.000 1.042 97 G CA 0.262 45.311 45.100 -0.085 0.000 0.775 97 G HN 0.378 nan 8.290 nan 0.000 0.501 98 K N 0.478 120.801 120.400 -0.129 0.000 2.110 98 K HA 0.482 4.819 4.320 0.030 0.000 0.263 98 K C 0.364 176.895 176.600 -0.115 0.000 0.975 98 K CA -0.834 55.355 56.287 -0.163 0.000 0.895 98 K CB 0.820 33.266 32.500 -0.089 0.000 1.060 98 K HN 0.358 nan 8.250 nan 0.000 0.448 99 H N 0.284 119.356 119.070 0.004 0.000 2.615 99 H HA 0.274 4.848 4.556 0.030 0.000 0.363 99 H C -0.209 175.130 175.328 0.017 0.000 1.148 99 H CA -0.311 55.747 56.048 0.017 0.000 1.401 99 H CB 0.836 30.618 29.762 0.033 0.000 1.461 99 H HN 0.062 nan 8.280 nan 0.000 0.588 100 V N 2.944 122.955 119.914 0.163 0.000 2.686 100 V HA 0.155 4.293 4.120 0.030 0.000 0.306 100 V C -0.259 175.894 176.094 0.100 0.000 1.065 100 V CA -0.817 61.536 62.300 0.088 0.000 0.894 100 V CB 2.373 34.220 31.823 0.040 0.000 1.004 100 V HN 0.435 nan 8.190 nan 0.000 0.424 101 V N 5.897 125.868 119.914 0.095 0.000 2.370 101 V HA 0.480 4.618 4.120 0.030 0.000 0.283 101 V C 0.076 176.183 176.094 0.021 0.000 1.023 101 V CA -0.294 62.081 62.300 0.125 0.000 0.857 101 V CB 1.498 33.453 31.823 0.219 0.000 0.985 101 V HN 0.816 nan 8.190 nan 0.000 0.443 102 M N 3.727 123.349 119.600 0.036 0.000 2.264 102 M HA 0.453 4.951 4.480 0.030 0.000 0.352 102 M C 0.145 176.445 176.300 -0.001 0.000 1.173 102 M CA -0.584 54.691 55.300 -0.043 0.000 1.075 102 M CB 1.325 33.932 32.600 0.013 0.000 1.621 102 M HN 0.491 nan 8.290 nan 0.000 0.457 103 E N 2.495 122.661 120.200 -0.057 0.000 2.422 103 E HA 0.074 4.442 4.350 0.030 0.000 0.260 103 E C -0.565 176.114 176.600 0.132 0.000 1.108 103 E CA 0.168 56.635 56.400 0.112 0.000 0.943 103 E CB 0.760 30.567 29.700 0.178 0.000 0.961 103 E HN 0.404 nan 8.360 nan 0.000 0.443 104 K N 1.394 121.827 120.400 0.056 0.000 2.090 104 K HA 0.441 4.779 4.320 0.030 0.000 0.249 104 K C -2.432 174.187 176.600 0.031 0.000 0.995 104 K CA -1.818 54.430 56.287 -0.066 0.000 0.914 104 K CB -0.748 31.514 32.500 -0.397 0.000 1.057 104 K HN 0.102 nan 8.250 nan 0.000 0.462 105 P HA -0.038 nan 4.420 nan 0.000 0.268 105 P C 0.525 177.889 177.300 0.106 0.000 1.205 105 P CA -0.260 62.880 63.100 0.067 0.000 0.771 105 P CB 0.742 32.537 31.700 0.158 0.000 0.858 106 M N 1.813 121.498 119.600 0.140 0.000 2.163 106 M HA -0.158 4.339 4.480 0.030 0.000 0.258 106 M C 0.392 176.799 176.300 0.179 0.000 1.071 106 M CA 2.540 57.942 55.300 0.169 0.000 1.093 106 M CB -0.229 32.477 32.600 0.176 0.000 1.285 106 M HN 0.636 nan 8.290 nan 0.000 0.420 107 T N -4.940 109.691 114.554 0.129 0.000 2.762 107 T HA 0.650 5.018 4.350 0.030 0.000 0.301 107 T C 0.294 175.004 174.700 0.016 0.000 1.299 107 T CA -0.510 61.633 62.100 0.073 0.000 1.005 107 T CB 1.196 70.130 68.868 0.110 0.000 1.377 107 T HN 0.164 nan 8.240 nan 0.000 0.504 108 A N 0.909 123.680 122.820 -0.080 0.000 1.933 108 A HA 0.309 4.646 4.320 0.030 0.000 0.218 108 A C 1.400 179.040 177.584 0.094 0.000 1.175 108 A CA 1.687 53.658 52.037 -0.111 0.000 0.628 108 A CB -1.083 17.813 19.000 -0.173 0.000 0.814 108 A HN 1.467 nan 8.150 nan 0.000 0.444 109 T N -5.699 108.884 114.554 0.050 0.000 2.893 109 T HA 0.661 5.029 4.350 0.030 0.000 0.291 109 T C 0.876 175.609 174.700 0.056 0.000 1.028 109 T CA -0.064 62.069 62.100 0.056 0.000 0.995 109 T CB 1.700 70.576 68.868 0.012 0.000 1.051 109 T HN 0.623 nan 8.240 nan 0.000 0.470 110 A N 1.225 124.077 122.820 0.054 0.000 1.903 110 A HA -0.144 4.194 4.320 0.030 0.000 0.219 110 A C 2.140 179.752 177.584 0.045 0.000 1.191 110 A CA 2.168 54.236 52.037 0.051 0.000 0.638 110 A CB -1.189 17.833 19.000 0.037 0.000 0.823 110 A HN 0.998 nan 8.150 nan 0.000 0.451 111 E N -0.626 119.589 120.200 0.026 0.000 2.085 111 E HA -0.237 4.131 4.350 0.030 0.000 0.194 111 E C 2.061 178.676 176.600 0.024 0.000 0.994 111 E CA 1.549 57.960 56.400 0.018 0.000 0.801 111 E CB -0.159 29.540 29.700 -0.003 0.000 0.743 111 E HN 0.781 nan 8.360 nan 0.000 0.453 112 E N -0.474 119.724 120.200 -0.003 0.000 2.077 112 E HA -0.160 4.208 4.350 0.030 0.000 0.193 112 E C 2.123 178.822 176.600 0.165 0.000 0.989 112 E CA 0.885 57.288 56.400 0.004 0.000 0.800 112 E CB -0.231 29.403 29.700 -0.110 0.000 0.746 112 E HN 0.323 nan 8.360 nan 0.000 0.452 113 G N 1.621 110.497 108.800 0.128 0.000 2.459 113 G HA2 -0.300 3.677 3.960 0.030 0.000 0.217 113 G HA3 -0.300 3.677 3.960 0.030 0.000 0.217 113 G C 1.408 176.380 174.900 0.121 0.000 1.183 113 G CA 0.651 45.833 45.100 0.137 0.000 0.776 113 G HN 0.089 nan 8.290 nan 0.000 0.552 114 E N 0.395 120.652 120.200 0.094 0.000 2.086 114 E HA -0.151 4.217 4.350 0.030 0.000 0.200 114 E C 2.780 179.437 176.600 0.095 0.000 1.012 114 E CA 1.737 58.185 56.400 0.080 0.000 0.812 114 E CB -0.978 28.758 29.700 0.060 0.000 0.743 114 E HN 0.382 nan 8.360 nan 0.000 0.453 115 T N 1.778 116.405 114.554 0.122 0.000 2.788 115 T HA -0.093 4.274 4.350 0.030 0.000 0.268 115 T C 2.156 176.944 174.700 0.146 0.000 1.044 115 T CA 0.840 63.029 62.100 0.148 0.000 1.139 115 T CB -0.206 68.785 68.868 0.205 0.000 0.867 115 T HN 0.085 nan 8.240 nan 0.000 0.454 116 L N 0.707 122.031 121.223 0.168 0.000 2.027 116 L HA -0.078 4.280 4.340 0.030 0.000 0.206 116 L C 2.691 179.601 176.870 0.066 0.000 1.074 116 L CA 1.402 56.294 54.840 0.087 0.000 0.745 116 L CB -0.464 41.651 42.059 0.093 0.000 0.898 116 L HN 0.234 nan 8.230 nan 0.000 0.433 117 K N 0.379 120.827 120.400 0.080 0.000 2.057 117 K HA -0.205 4.133 4.320 0.030 0.000 0.207 117 K C 2.291 178.926 176.600 0.057 0.000 1.049 117 K CA 1.365 57.693 56.287 0.069 0.000 0.931 117 K CB -0.033 32.510 32.500 0.072 0.000 0.714 117 K HN 0.112 nan 8.250 nan 0.000 0.440 118 R N -0.136 120.399 120.500 0.059 0.000 2.081 118 R HA -0.066 4.291 4.340 0.030 0.000 0.235 118 R C 2.371 178.696 176.300 0.042 0.000 1.131 118 R CA 1.263 57.393 56.100 0.049 0.000 0.960 118 R CB -0.291 30.040 30.300 0.051 0.000 0.856 118 R HN 0.334 nan 8.270 nan 0.000 0.436 119 A N 0.741 123.586 122.820 0.041 0.000 1.902 119 A HA -0.103 4.234 4.320 0.030 0.000 0.217 119 A C 2.282 179.881 177.584 0.024 0.000 1.181 119 A CA 1.661 53.714 52.037 0.026 0.000 0.623 119 A CB -0.555 18.451 19.000 0.011 0.000 0.818 119 A HN 0.420 nan 8.150 nan 0.000 0.443 120 A N -0.225 122.614 122.820 0.032 0.000 1.930 120 A HA -0.150 4.188 4.320 0.030 0.000 0.217 120 A C 1.794 179.405 177.584 0.046 0.000 1.175 120 A CA 1.687 53.749 52.037 0.041 0.000 0.627 120 A CB -0.478 18.552 19.000 0.052 0.000 0.815 120 A HN 0.465 nan 8.150 nan 0.000 0.443 121 D N -0.392 120.033 120.400 0.043 0.000 2.178 121 D HA -0.108 4.550 4.640 0.030 0.000 0.202 121 D C 1.810 178.130 176.300 0.033 0.000 0.974 121 D CA 0.887 54.911 54.000 0.040 0.000 0.841 121 D CB -0.166 40.656 40.800 0.038 0.000 0.953 121 D HN 0.408 nan 8.370 nan 0.000 0.478 122 E N 0.521 120.739 120.200 0.030 0.000 2.106 122 E HA -0.147 4.220 4.350 0.030 0.000 0.192 122 E C 1.749 178.362 176.600 0.021 0.000 0.984 122 E CA 0.840 57.254 56.400 0.024 0.000 0.806 122 E CB 0.098 29.811 29.700 0.022 0.000 0.750 122 E HN 0.056 nan 8.360 nan 0.000 0.458 123 K N -0.786 119.626 120.400 0.021 0.000 2.374 123 K HA 0.089 4.427 4.320 0.030 0.000 0.196 123 K C 0.611 177.224 176.600 0.021 0.000 1.023 123 K CA 0.724 57.020 56.287 0.014 0.000 1.103 123 K CB 0.492 32.996 32.500 0.006 0.000 0.848 123 K HN 0.168 nan 8.250 nan 0.000 0.528 124 G N 0.522 109.344 108.800 0.037 0.000 2.147 124 G HA2 -0.228 3.750 3.960 0.030 0.000 0.244 124 G HA3 -0.228 3.750 3.960 0.030 0.000 0.244 124 G C -0.039 174.921 174.900 0.099 0.000 1.005 124 G CA 0.408 45.541 45.100 0.054 0.000 0.713 124 G HN 0.466 nan 8.290 nan 0.000 0.515 125 V N -2.430 117.551 119.914 0.111 0.000 2.881 125 V HA 0.877 5.015 4.120 0.030 0.000 0.316 125 V C 0.649 176.876 176.094 0.221 0.000 1.070 125 V CA -1.719 60.717 62.300 0.226 0.000 0.976 125 V CB 2.015 33.916 31.823 0.130 0.000 1.038 125 V HN 0.311 nan 8.190 nan 0.000 0.446 126 L N 3.058 124.480 121.223 0.331 0.000 2.276 126 L HA 0.558 4.916 4.340 0.030 0.000 0.286 126 L C -0.549 176.380 176.870 0.098 0.000 1.061 126 L CA -0.333 54.540 54.840 0.054 0.000 0.807 126 L CB 1.355 43.255 42.059 -0.264 0.000 1.177 126 L HN 0.632 nan 8.230 nan 0.000 0.429 127 L N 3.641 124.907 121.223 0.072 0.000 2.376 127 L HA 0.647 5.005 4.340 0.030 0.000 0.275 127 L C -0.472 176.453 176.870 0.091 0.000 0.987 127 L CA 0.377 55.266 54.840 0.083 0.000 0.828 127 L CB 1.819 43.924 42.059 0.077 0.000 1.249 127 L HN 0.573 nan 8.230 nan 0.000 0.409 128 S N 3.452 119.222 115.700 0.117 0.000 2.627 128 S HA 0.922 5.410 4.470 0.030 0.000 0.283 128 S C -1.505 173.226 174.600 0.220 0.000 1.127 128 S CA -0.499 57.803 58.200 0.171 0.000 0.863 128 S CB 1.781 65.074 63.200 0.156 0.000 1.121 128 S HN 0.453 nan 8.310 nan 0.000 0.479 129 V N 3.179 123.257 119.914 0.274 0.000 2.604 129 V HA 0.405 4.543 4.120 0.030 0.000 0.305 129 V C -1.064 175.132 176.094 0.170 0.000 1.043 129 V CA -0.707 61.708 62.300 0.191 0.000 0.888 129 V CB 1.608 33.537 31.823 0.177 0.000 0.995 129 V HN 0.934 nan 8.190 nan 0.000 0.429 130 Y N 4.245 124.452 120.300 -0.156 0.000 2.889 130 Y HA 0.211 4.780 4.550 0.032 0.000 0.367 130 Y C 0.896 176.558 175.900 -0.397 0.000 1.197 130 Y CA -0.346 57.509 58.100 -0.408 0.000 1.993 130 Y CB -0.779 37.546 38.460 -0.224 0.000 2.112 130 Y HN 0.595 nan 8.280 nan 0.000 0.413 131 H N 3.217 122.161 119.070 -0.209 0.000 2.998 131 H HA 0.052 4.626 4.556 0.030 0.000 0.241 131 H C 0.833 176.034 175.328 -0.212 0.000 1.852 131 H CA 0.056 56.013 56.048 -0.152 0.000 1.419 131 H CB -0.203 29.542 29.762 -0.029 0.000 1.793 131 H HN 0.651 nan 8.280 nan 0.000 0.553 132 N N 0.951 119.372 118.700 -0.464 0.000 2.353 132 N HA -0.077 4.681 4.740 0.030 0.000 0.185 132 N C 1.318 176.815 175.510 -0.022 0.000 1.098 132 N CA -0.067 52.743 53.050 -0.400 0.000 0.872 132 N CB 0.148 37.837 38.487 -1.330 0.000 0.970 132 N HN 0.083 nan 8.380 nan 0.000 0.467 133 R N 0.922 121.366 120.500 -0.094 0.000 2.357 133 R HA 0.164 4.521 4.340 0.030 0.000 0.202 133 R C 1.549 177.762 176.300 -0.145 0.000 1.047 133 R CA 0.287 56.356 56.100 -0.052 0.000 1.034 133 R CB -0.367 29.848 30.300 -0.142 0.000 0.875 133 R HN 0.356 nan 8.270 nan 0.000 0.473 134 R N -1.413 118.946 120.500 -0.234 0.000 2.276 134 R HA -0.012 4.345 4.340 0.030 0.000 0.203 134 R C 0.457 176.482 176.300 -0.458 0.000 1.017 134 R CA 0.641 56.428 56.100 -0.522 0.000 1.010 134 R CB 0.200 29.797 30.300 -1.171 0.000 0.900 134 R HN 0.296 nan 8.270 nan 0.000 0.469 135 W N 1.235 122.646 121.300 0.185 0.000 2.926 135 W HA 0.215 4.895 4.660 0.033 0.000 0.419 135 W C -0.553 176.062 176.519 0.162 0.000 0.993 135 W CA -1.011 56.460 57.345 0.210 0.000 2.025 135 W CB 0.220 29.832 29.460 0.252 0.000 1.152 135 W HN -0.085 nan 8.180 nan 0.000 0.659 136 D N 0.987 121.549 120.400 0.270 0.000 2.372 136 D HA -0.054 4.604 4.640 0.030 0.000 0.243 136 D C 1.636 177.987 176.300 0.085 0.000 1.121 136 D CA 0.486 54.560 54.000 0.123 0.000 0.898 136 D CB 0.897 41.764 40.800 0.112 0.000 1.202 136 D HN 0.009 nan 8.370 nan 0.000 0.428 137 N N 1.815 120.520 118.700 0.009 0.000 2.104 137 N HA -0.247 4.511 4.740 0.030 0.000 0.190 137 N C 0.815 176.345 175.510 0.033 0.000 1.024 137 N CA 1.723 54.780 53.050 0.011 0.000 0.853 137 N CB -0.468 38.010 38.487 -0.015 0.000 1.008 137 N HN 0.457 nan 8.380 nan 0.000 0.424 138 D N -0.577 119.867 120.400 0.073 0.000 2.117 138 D HA -0.165 4.493 4.640 0.030 0.000 0.198 138 D C 1.649 177.941 176.300 -0.014 0.000 0.982 138 D CA 0.591 54.639 54.000 0.080 0.000 0.828 138 D CB -0.935 39.978 40.800 0.189 0.000 0.967 138 D HN 0.301 nan 8.370 nan 0.000 0.464 139 F N 0.973 120.846 119.950 -0.129 0.000 2.146 139 F HA 0.101 4.643 4.527 0.024 0.000 0.298 139 F C 2.074 177.761 175.800 -0.188 0.000 1.096 139 F CA 0.843 58.729 58.000 -0.191 0.000 1.275 139 F CB -0.245 38.685 39.000 -0.118 0.000 1.008 139 F HN -0.098 nan 8.300 nan 0.000 0.480 140 L N -0.634 120.521 121.223 -0.113 0.000 2.127 140 L HA -0.254 4.104 4.340 0.030 0.000 0.211 140 L C 2.238 178.962 176.870 -0.244 0.000 1.089 140 L CA 1.742 56.467 54.840 -0.191 0.000 0.757 140 L CB -1.083 40.947 42.059 -0.048 0.000 0.899 140 L HN 0.142 nan 8.230 nan 0.000 0.434 141 T N -0.041 114.386 114.554 -0.212 0.000 2.737 141 T HA -0.115 4.253 4.350 0.030 0.000 0.265 141 T C 1.911 176.364 174.700 -0.411 0.000 1.038 141 T CA 1.197 63.147 62.100 -0.250 0.000 1.144 141 T CB -0.168 68.614 68.868 -0.145 0.000 0.866 141 T HN 0.177 nan 8.240 nan 0.000 0.434 142 I N 0.853 121.137 120.570 -0.477 0.000 2.163 142 I HA -0.216 3.972 4.170 0.030 0.000 0.243 142 I C 2.590 178.397 176.117 -0.518 0.000 1.085 142 I CA 1.431 62.401 61.300 -0.551 0.000 1.347 142 I CB -0.289 37.418 38.000 -0.488 0.000 1.044 142 I HN 0.184 nan 8.210 nan 0.000 0.408 143 K N 0.619 120.661 120.400 -0.597 0.000 2.032 143 K HA -0.267 4.071 4.320 0.030 0.000 0.209 143 K C 2.190 178.587 176.600 -0.339 0.000 1.048 143 K CA 1.657 57.643 56.287 -0.502 0.000 0.927 143 K CB -0.182 32.001 32.500 -0.528 0.000 0.712 143 K HN 0.182 nan 8.250 nan 0.000 0.441 144 K N 1.277 121.498 120.400 -0.299 0.000 2.002 144 K HA -0.119 4.219 4.320 0.030 0.000 0.209 144 K C 2.090 178.553 176.600 -0.228 0.000 1.048 144 K CA 1.090 57.244 56.287 -0.222 0.000 0.930 144 K CB -0.128 32.258 32.500 -0.190 0.000 0.714 144 K HN 0.017 nan 8.250 nan 0.000 0.438 145 L N 0.826 121.874 121.223 -0.293 0.000 2.021 145 L HA -0.278 4.079 4.340 0.030 0.000 0.215 145 L C 2.458 179.189 176.870 -0.230 0.000 1.074 145 L CA 1.542 56.208 54.840 -0.290 0.000 0.760 145 L CB -0.546 41.243 42.059 -0.450 0.000 0.889 145 L HN 0.289 nan 8.230 nan 0.000 0.433 146 I N -0.239 120.179 120.570 -0.253 0.000 2.099 146 I HA -0.343 3.845 4.170 0.030 0.000 0.239 146 I C 2.811 178.829 176.117 -0.164 0.000 1.066 146 I CA 1.860 63.038 61.300 -0.203 0.000 1.324 146 I CB -0.404 37.448 38.000 -0.247 0.000 1.037 146 I HN 0.377 nan 8.210 nan 0.000 0.401 147 S N 0.142 115.739 115.700 -0.173 0.000 2.442 147 S HA -0.187 4.301 4.470 0.030 0.000 0.236 147 S C 1.596 176.133 174.600 -0.104 0.000 1.007 147 S CA 1.200 59.321 58.200 -0.132 0.000 0.965 147 S CB -0.510 62.614 63.200 -0.127 0.000 0.773 147 S HN 0.529 nan 8.310 nan 0.000 0.504 148 E N 0.628 120.762 120.200 -0.110 0.000 2.479 148 E HA 0.293 4.661 4.350 0.030 0.000 0.193 148 E C 1.100 177.656 176.600 -0.073 0.000 1.049 148 E CA 0.156 56.505 56.400 -0.086 0.000 0.870 148 E CB -0.063 29.584 29.700 -0.089 0.000 0.944 148 E HN 0.713 nan 8.360 nan 0.000 0.492 149 G N 1.219 109.973 108.800 -0.078 0.000 2.136 149 G HA2 -0.285 3.693 3.960 0.030 0.000 0.242 149 G HA3 -0.285 3.693 3.960 0.030 0.000 0.242 149 G C 0.904 175.772 174.900 -0.053 0.000 0.989 149 G CA 0.517 45.582 45.100 -0.060 0.000 0.682 149 G HN 0.284 nan 8.290 nan 0.000 0.522 150 S N -0.741 114.915 115.700 -0.073 0.000 2.548 150 S HA 0.357 4.845 4.470 0.030 0.000 0.215 150 S C 0.877 175.448 174.600 -0.049 0.000 0.976 150 S CA 0.328 58.492 58.200 -0.061 0.000 0.908 150 S CB 0.265 63.414 63.200 -0.085 0.000 0.781 150 S HN 0.451 nan 8.310 nan 0.000 0.519 151 L N 2.326 123.513 121.223 -0.060 0.000 2.529 151 L HA 0.337 4.695 4.340 0.030 0.000 0.246 151 L C -0.581 176.282 176.870 -0.011 0.000 1.394 151 L CA -0.151 54.673 54.840 -0.026 0.000 0.906 151 L CB 0.892 42.919 42.059 -0.052 0.000 1.170 151 L HN 0.041 nan 8.230 nan 0.000 0.501 152 E N 1.373 121.573 120.200 -0.000 0.000 2.331 152 E HA 0.044 4.412 4.350 0.030 0.000 0.272 152 E C -0.165 176.446 176.600 0.018 0.000 1.036 152 E CA -0.224 56.176 56.400 -0.000 0.000 0.864 152 E CB 1.228 30.926 29.700 -0.003 0.000 1.035 152 E HN 0.278 nan 8.360 nan 0.000 0.408 153 D N 2.289 122.698 120.400 0.014 0.000 2.904 153 D HA -0.218 4.439 4.640 0.030 0.000 0.231 153 D C -0.599 175.718 176.300 0.027 0.000 1.185 153 D CA 0.385 54.395 54.000 0.016 0.000 0.783 153 D CB -1.124 39.682 40.800 0.011 0.000 0.961 153 D HN 0.421 nan 8.370 nan 0.000 0.409 154 I N 1.728 122.322 120.570 0.040 0.000 2.668 154 I HA -0.089 4.099 4.170 0.030 0.000 0.285 154 I C 1.804 177.910 176.117 -0.018 0.000 1.168 154 I CA 0.391 61.721 61.300 0.049 0.000 1.424 154 I CB 0.427 38.499 38.000 0.120 0.000 1.377 154 I HN 0.318 nan 8.210 nan 0.000 0.560 155 N N 2.534 121.253 118.700 0.032 0.000 2.397 155 N HA 0.056 4.814 4.740 0.030 0.000 0.190 155 N C -0.215 175.319 175.510 0.039 0.000 1.099 155 N CA -0.082 52.979 53.050 0.018 0.000 0.876 155 N CB 0.693 39.210 38.487 0.049 0.000 1.143 155 N HN 0.453 nan 8.380 nan 0.000 0.468 156 T N -0.374 114.241 114.554 0.102 0.000 2.921 156 T HA 0.282 4.650 4.350 0.030 0.000 0.297 156 T C -2.208 172.585 174.700 0.155 0.000 1.013 156 T CA -0.451 61.730 62.100 0.136 0.000 0.990 156 T CB 1.669 70.678 68.868 0.236 0.000 1.023 156 T HN 0.181 nan 8.240 nan 0.000 0.447 157 Y N 2.824 123.130 120.300 0.009 0.000 2.373 157 Y HA 0.435 5.019 4.550 0.057 0.000 0.327 157 Y C -0.844 175.111 175.900 0.092 0.000 1.036 157 Y CA -0.602 57.538 58.100 0.066 0.000 1.265 157 Y CB 1.054 39.582 38.460 0.114 0.000 1.108 157 Y HN 0.559 nan 8.280 nan 0.000 0.471 158 Q N 5.381 125.047 119.800 -0.224 0.000 2.333 158 Q HA 0.695 5.053 4.340 0.030 0.000 0.268 158 Q C -1.425 174.377 176.000 -0.330 0.000 1.007 158 Q CA -1.131 54.580 55.803 -0.153 0.000 0.810 158 Q CB 3.042 31.787 28.738 0.011 0.000 1.264 158 Q HN 0.432 nan 8.270 nan 0.000 0.452 159 V N 1.689 121.381 119.914 -0.370 0.000 2.588 159 V HA 0.543 4.680 4.120 0.030 0.000 0.304 159 V C -0.447 175.222 176.094 -0.709 0.000 1.042 159 V CA -0.679 61.283 62.300 -0.564 0.000 0.877 159 V CB 1.857 33.404 31.823 -0.460 0.000 0.996 159 V HN 0.822 nan 8.190 nan 0.000 0.425 160 S N 4.322 119.513 115.700 -0.849 0.000 2.519 160 S HA 0.614 5.102 4.470 0.030 0.000 0.309 160 S C -1.148 173.107 174.600 -0.575 0.000 1.100 160 S CA -0.520 57.008 58.200 -1.121 0.000 1.059 160 S CB 1.174 63.616 63.200 -1.264 0.000 1.008 160 S HN 0.769 nan 8.310 nan 0.000 0.478 161 Y N 4.102 124.083 120.300 -0.532 0.000 2.638 161 Y HA 0.380 4.943 4.550 0.021 0.000 0.367 161 Y C -0.268 175.511 175.900 -0.202 0.000 1.001 161 Y CA -0.952 56.986 58.100 -0.270 0.000 1.133 161 Y CB 0.226 38.623 38.460 -0.105 0.000 1.199 161 Y HN 0.701 nan 8.280 nan 0.000 0.642 162 N N 2.932 121.669 118.700 0.061 0.000 2.515 162 N HA 0.457 5.214 4.740 0.030 0.000 0.279 162 N C -0.673 174.913 175.510 0.127 0.000 1.164 162 N CA -0.276 52.809 53.050 0.059 0.000 0.982 162 N CB 1.648 40.167 38.487 0.053 0.000 1.170 162 N HN 0.572 nan 8.380 nan 0.000 0.474 163 R N -0.210 120.359 120.500 0.116 0.000 2.817 163 R HA 0.315 4.673 4.340 0.030 0.000 0.268 163 R C -1.435 174.972 176.300 0.178 0.000 1.027 163 R CA -0.706 55.476 56.100 0.137 0.000 0.928 163 R CB 1.476 31.840 30.300 0.108 0.000 1.228 163 R HN 0.534 nan 8.270 nan 0.000 0.469 164 Y N 1.092 121.420 120.300 0.046 0.000 2.842 164 Y HA 0.445 5.010 4.550 0.025 0.000 0.334 164 Y C -0.926 174.995 175.900 0.034 0.000 1.019 164 Y CA -0.486 57.638 58.100 0.040 0.000 1.258 164 Y CB 0.705 39.188 38.460 0.038 0.000 1.106 164 Y HN 0.339 nan 8.280 nan 0.000 0.545 165 R N 6.097 126.469 120.500 -0.214 0.000 2.585 165 R HA 0.261 4.618 4.340 0.030 0.000 0.278 165 R C -2.243 173.895 176.300 -0.270 0.000 1.663 165 R CA -1.423 54.548 56.100 -0.216 0.000 1.592 165 R CB 0.777 31.032 30.300 -0.076 0.000 1.200 165 R HN 0.357 nan 8.270 nan 0.000 0.611 166 P HA -0.043 nan 4.420 nan 0.000 0.241 166 P C -0.208 176.993 177.300 -0.166 0.000 1.191 166 P CA 0.506 63.424 63.100 -0.303 0.000 0.771 166 P CB 0.545 32.004 31.700 -0.402 0.000 0.929 167 E N -0.093 120.019 120.200 -0.147 0.000 2.197 167 E HA 0.297 4.664 4.350 0.030 0.000 0.281 167 E C -0.656 175.897 176.600 -0.079 0.000 0.995 167 E CA -0.739 55.607 56.400 -0.091 0.000 0.808 167 E CB 1.276 30.934 29.700 -0.071 0.000 1.093 167 E HN -0.237 nan 8.360 nan 0.000 0.394 168 V N 5.336 125.211 119.914 -0.065 0.000 2.508 168 V HA 0.009 4.146 4.120 0.030 0.000 0.281 168 V C 0.793 176.840 176.094 -0.079 0.000 1.041 168 V CA -0.369 61.890 62.300 -0.068 0.000 1.016 168 V CB 0.850 32.641 31.823 -0.054 0.000 0.984 168 V HN 0.718 nan 8.190 nan 0.000 0.478 169 Q N 2.479 122.212 119.800 -0.110 0.000 2.677 169 Q HA 0.428 4.785 4.340 0.030 0.000 0.187 169 Q C 0.487 176.383 176.000 -0.174 0.000 1.146 169 Q CA 0.065 55.777 55.803 -0.151 0.000 1.224 169 Q CB 0.438 29.045 28.738 -0.219 0.000 1.268 169 Q HN 0.876 nan 8.270 nan 0.000 0.674 170 A N 0.026 122.686 122.820 -0.266 0.000 2.351 170 A HA 0.132 4.470 4.320 0.030 0.000 0.257 170 A C 1.280 178.687 177.584 -0.294 0.000 1.087 170 A CA 0.261 52.159 52.037 -0.231 0.000 0.798 170 A CB 0.628 19.534 19.000 -0.157 0.000 1.033 170 A HN 0.562 nan 8.150 nan 0.000 0.488 171 R N 1.316 121.757 120.500 -0.099 0.000 2.113 171 R HA -0.179 4.178 4.340 0.030 0.000 0.244 171 R C 2.023 178.299 176.300 -0.040 0.000 1.142 171 R CA 2.902 58.976 56.100 -0.044 0.000 0.953 171 R CB -1.260 29.062 30.300 0.036 0.000 0.860 171 R HN 1.110 nan 8.270 nan 0.000 0.438 172 W N 0.193 121.494 121.300 0.000 0.000 2.342 172 W HA -0.187 4.492 4.660 0.032 0.000 0.297 172 W C 2.185 178.703 176.519 -0.001 0.000 1.213 172 W CA 1.765 59.110 57.345 -0.001 0.000 1.251 172 W CB -1.143 28.318 29.460 0.002 0.000 1.136 172 W HN 0.490 nan 8.180 nan 0.000 0.526 173 R N 1.107 120.979 120.500 -1.046 0.000 2.127 173 R HA -0.045 4.312 4.340 0.030 0.000 0.217 173 R C 1.913 177.970 176.300 -0.405 0.000 1.074 173 R CA 1.500 57.013 56.100 -0.979 0.000 0.991 173 R CB -1.066 28.400 30.300 -1.390 0.000 0.895 173 R HN 0.232 nan 8.270 nan 0.000 0.450 174 E N 0.888 120.899 120.200 -0.314 0.000 1.998 174 E HA -0.086 4.281 4.350 0.030 0.000 0.196 174 E C 1.696 178.238 176.600 -0.097 0.000 1.003 174 E CA 1.139 57.441 56.400 -0.164 0.000 0.829 174 E CB -0.071 29.553 29.700 -0.127 0.000 0.777 174 E HN 0.347 nan 8.360 nan 0.000 0.460 175 K N 0.886 121.246 120.400 -0.068 0.000 2.314 175 K HA 0.035 4.373 4.320 0.030 0.000 0.198 175 K C 0.728 177.320 176.600 -0.013 0.000 1.045 175 K CA -0.024 56.246 56.287 -0.028 0.000 0.988 175 K CB 0.128 32.622 32.500 -0.010 0.000 0.783 175 K HN 0.172 nan 8.250 nan 0.000 0.484 176 E N 0.657 120.863 120.200 0.010 0.000 2.366 176 E HA 0.196 4.564 4.350 0.030 0.000 0.266 176 E C -0.059 176.544 176.600 0.006 0.000 1.015 176 E CA 0.178 56.606 56.400 0.045 0.000 0.906 176 E CB 0.374 30.159 29.700 0.141 0.000 0.979 176 E HN 0.348 nan 8.360 nan 0.000 0.443 177 G N 2.714 111.506 108.800 -0.013 0.000 2.746 177 G HA2 -0.243 3.735 3.960 0.030 0.000 0.685 177 G HA3 -0.243 3.735 3.960 0.030 0.000 0.685 177 G C 0.061 174.899 174.900 -0.103 0.000 1.350 177 G CA -0.475 44.593 45.100 -0.053 0.000 0.837 177 G HN 0.751 nan 8.290 nan 0.000 0.564 178 T N -1.373 113.095 114.554 -0.143 0.000 2.791 178 T HA 0.566 4.934 4.350 0.030 0.000 0.323 178 T C 1.405 175.907 174.700 -0.330 0.000 1.082 178 T CA 1.512 63.486 62.100 -0.209 0.000 1.084 178 T CB 0.989 69.731 68.868 -0.211 0.000 0.992 178 T HN 2.653 nan 8.240 nan 0.000 0.547 179 A N 1.342 123.853 122.820 -0.514 0.000 2.362 179 A HA -0.023 4.314 4.320 0.030 0.000 0.290 179 A C 0.724 177.991 177.584 -0.527 0.000 1.441 179 A CA 0.696 52.097 52.037 -1.059 0.000 0.743 179 A CB -2.575 15.620 19.000 -1.343 0.000 1.125 179 A HN 1.929 nan 8.150 nan 0.000 0.378 180 T N -1.311 113.117 114.554 -0.210 0.000 2.918 180 T HA 0.868 5.235 4.350 0.030 0.000 0.283 180 T C 0.948 175.691 174.700 0.072 0.000 1.001 180 T CA 0.443 62.509 62.100 -0.057 0.000 1.041 180 T CB 1.760 70.604 68.868 -0.041 0.000 1.028 180 T HN 2.743 nan 8.240 nan 0.000 0.511 181 G N 0.776 109.604 108.800 0.046 0.000 2.661 181 G HA2 -0.043 3.935 3.960 0.030 0.000 0.685 181 G HA3 -0.043 3.935 3.960 0.030 0.000 0.685 181 G C 0.574 175.509 174.900 0.058 0.000 1.298 181 G CA 0.320 45.458 45.100 0.063 0.000 0.855 181 G HN 1.637 nan 8.290 nan 0.000 0.560 182 T N -1.438 113.153 114.554 0.061 0.000 3.023 182 T HA 0.104 4.472 4.350 0.030 0.000 0.266 182 T C 2.408 177.058 174.700 -0.082 0.000 1.093 182 T CA 1.955 64.086 62.100 0.053 0.000 1.129 182 T CB -0.000 68.961 68.868 0.155 0.000 0.899 182 T HN 1.172 nan 8.240 nan 0.000 0.491 183 L N 0.215 121.315 121.223 -0.206 0.000 2.027 183 L HA 0.142 4.500 4.340 0.030 0.000 0.206 183 L C 2.251 178.816 176.870 -0.508 0.000 1.074 183 L CA 1.538 55.974 54.840 -0.673 0.000 0.745 183 L CB -1.038 40.689 42.059 -0.553 0.000 0.898 183 L HN 0.264 nan 8.230 nan 0.000 0.433 184 Y N -0.492 119.661 120.300 -0.244 0.000 2.200 184 Y HA -0.239 4.331 4.550 0.034 0.000 0.290 184 Y C 2.550 178.327 175.900 -0.204 0.000 1.137 184 Y CA 1.753 59.739 58.100 -0.191 0.000 1.163 184 Y CB -0.254 38.129 38.460 -0.128 0.000 0.988 184 Y HN 0.341 nan 8.280 nan 0.000 0.518 185 D N -0.497 119.889 120.400 -0.023 0.000 2.137 185 D HA -0.083 4.575 4.640 0.030 0.000 0.202 185 D C 1.675 177.874 176.300 -0.168 0.000 0.970 185 D CA 1.354 55.312 54.000 -0.070 0.000 0.837 185 D CB -0.024 40.762 40.800 -0.024 0.000 0.981 185 D HN 0.274 nan 8.370 nan 0.000 0.475 186 L N -1.167 119.921 121.223 -0.225 0.000 2.445 186 L HA 0.360 4.718 4.340 0.030 0.000 0.207 186 L C 2.517 179.257 176.870 -0.217 0.000 1.053 186 L CA 0.509 55.135 54.840 -0.356 0.000 0.841 186 L CB -0.541 41.093 42.059 -0.708 0.000 1.074 186 L HN 0.050 nan 8.230 nan 0.000 0.479 187 G N 0.888 109.473 108.800 -0.358 0.000 2.469 187 G HA2 -0.321 3.657 3.960 0.030 0.000 0.219 187 G HA3 -0.321 3.657 3.960 0.030 0.000 0.219 187 G C 1.795 176.544 174.900 -0.252 0.000 1.150 187 G CA 1.326 46.128 45.100 -0.496 0.000 0.763 187 G HN 0.468 nan 8.290 nan 0.000 0.561 188 S N 0.135 115.684 115.700 -0.251 0.000 2.383 188 S HA -0.198 4.290 4.470 0.030 0.000 0.229 188 S C 2.067 176.627 174.600 -0.066 0.000 1.030 188 S CA 1.562 59.675 58.200 -0.145 0.000 1.002 188 S CB -0.725 62.434 63.200 -0.067 0.000 0.829 188 S HN 0.526 nan 8.310 nan 0.000 0.467 189 H N 2.605 121.716 119.070 0.068 0.000 2.290 189 H HA -0.039 4.533 4.556 0.027 0.000 0.298 189 H C 2.390 177.714 175.328 -0.007 0.000 1.087 189 H CA 1.888 57.978 56.048 0.071 0.000 1.291 189 H CB -0.621 29.229 29.762 0.146 0.000 1.369 189 H HN 0.727 nan 8.280 nan 0.000 0.492 190 I N -1.566 119.117 120.570 0.189 0.000 2.876 190 I HA -0.018 4.170 4.170 0.030 0.000 0.264 190 I C 2.142 178.316 176.117 0.095 0.000 1.204 190 I CA 0.774 62.148 61.300 0.124 0.000 1.485 190 I CB -0.288 37.806 38.000 0.155 0.000 1.103 190 I HN -0.028 nan 8.210 nan 0.000 0.446 191 I N 2.186 122.777 120.570 0.035 0.000 2.233 191 I HA -0.243 3.944 4.170 0.030 0.000 0.243 191 I C 2.277 178.380 176.117 -0.024 0.000 1.093 191 I CA 1.903 63.212 61.300 0.015 0.000 1.380 191 I CB -0.469 37.499 38.000 -0.054 0.000 1.067 191 I HN 0.273 nan 8.210 nan 0.000 0.413 192 D N 0.522 120.847 120.400 -0.125 0.000 2.123 192 D HA -0.247 4.411 4.640 0.030 0.000 0.196 192 D C 2.207 178.406 176.300 -0.168 0.000 0.992 192 D CA 1.578 55.434 54.000 -0.240 0.000 0.833 192 D CB 0.048 40.549 40.800 -0.497 0.000 0.954 192 D HN 0.318 nan 8.370 nan 0.000 0.455 193 Q N -0.815 118.856 119.800 -0.215 0.000 2.084 193 Q HA -0.120 4.238 4.340 0.030 0.000 0.202 193 Q C 2.199 178.197 176.000 -0.003 0.000 0.978 193 Q CA 1.800 57.385 55.803 -0.363 0.000 0.844 193 Q CB -0.085 28.269 28.738 -0.640 0.000 0.898 193 Q HN 0.348 nan 8.270 nan 0.000 0.426 194 T N 1.459 116.071 114.554 0.097 0.000 2.777 194 T HA -0.090 4.278 4.350 0.030 0.000 0.266 194 T C 1.897 176.669 174.700 0.119 0.000 1.040 194 T CA 0.891 63.089 62.100 0.163 0.000 1.141 194 T CB -0.172 68.901 68.868 0.342 0.000 0.868 194 T HN 0.175 nan 8.240 nan 0.000 0.444 195 L N 0.052 121.341 121.223 0.111 0.000 2.056 195 L HA -0.076 4.282 4.340 0.030 0.000 0.207 195 L C 2.608 179.505 176.870 0.045 0.000 1.078 195 L CA 1.534 56.441 54.840 0.112 0.000 0.749 195 L CB -0.735 41.366 42.059 0.070 0.000 0.901 195 L HN 0.293 nan 8.230 nan 0.000 0.433 196 H N 0.686 119.713 119.070 -0.072 0.000 2.353 196 H HA -0.180 4.392 4.556 0.028 0.000 0.298 196 H C 2.150 177.367 175.328 -0.184 0.000 1.103 196 H CA 1.840 57.836 56.048 -0.086 0.000 1.293 196 H CB -0.048 29.690 29.762 -0.040 0.000 1.372 196 H HN 0.158 nan 8.280 nan 0.000 0.501 197 L N -1.529 119.460 121.223 -0.391 0.000 2.156 197 L HA -0.071 4.287 4.340 0.030 0.000 0.208 197 L C 1.020 177.320 176.870 -0.951 0.000 1.095 197 L CA 0.883 55.177 54.840 -0.910 0.000 0.770 197 L CB -0.017 41.093 42.059 -1.583 0.000 0.914 197 L HN 0.270 nan 8.230 nan 0.000 0.439 198 F N -1.173 118.630 119.950 -0.245 0.000 2.798 198 F HA 0.431 4.973 4.527 0.026 0.000 0.328 198 F C 1.335 177.085 175.800 -0.084 0.000 1.098 198 F CA -0.010 57.801 58.000 -0.315 0.000 1.172 198 F CB -0.266 38.270 39.000 -0.773 0.000 1.072 198 F HN 0.038 nan 8.300 nan 0.000 0.555 199 G N 1.358 110.233 108.800 0.125 0.000 2.752 199 G HA2 -0.238 3.740 3.960 0.030 0.000 0.234 199 G HA3 -0.238 3.740 3.960 0.030 0.000 0.234 199 G C -0.113 174.980 174.900 0.323 0.000 1.367 199 G CA -0.786 44.418 45.100 0.174 0.000 0.879 199 G HN -0.064 nan 8.290 nan 0.000 0.563 200 M N 2.094 121.814 119.600 0.200 0.000 2.238 200 M HA 0.310 4.808 4.480 0.030 0.000 0.347 200 M C -1.261 175.039 176.300 -0.000 0.000 1.173 200 M CA -1.585 53.779 55.300 0.107 0.000 1.147 200 M CB 0.287 32.909 32.600 0.037 0.000 1.547 200 M HN 0.562 nan 8.290 nan 0.000 0.455 201 P HA 0.297 nan 4.420 nan 0.000 0.281 201 P C -0.147 176.960 177.300 -0.321 0.000 1.281 201 P CA -0.368 62.273 63.100 -0.765 0.000 0.811 201 P CB 0.893 31.966 31.700 -1.045 0.000 1.154 202 K N -0.645 119.594 120.400 -0.268 0.000 2.228 202 K HA 0.324 4.662 4.320 0.030 0.000 0.202 202 K C 0.831 177.362 176.600 -0.115 0.000 1.051 202 K CA 0.699 56.906 56.287 -0.133 0.000 0.960 202 K CB -0.245 32.203 32.500 -0.086 0.000 0.743 202 K HN 0.573 nan 8.250 nan 0.000 0.458 203 A N 0.562 123.295 122.820 -0.144 0.000 2.604 203 A HA 0.554 4.892 4.320 0.030 0.000 0.295 203 A C -1.350 176.182 177.584 -0.088 0.000 1.067 203 A CA -0.733 51.250 52.037 -0.090 0.000 0.683 203 A CB 1.725 20.689 19.000 -0.060 0.000 1.281 203 A HN -0.102 nan 8.150 nan 0.000 0.407 204 V N 1.014 120.897 119.914 -0.051 0.000 2.604 204 V HA 0.795 4.933 4.120 0.030 0.000 0.305 204 V C -0.249 175.846 176.094 0.001 0.000 1.043 204 V CA -0.406 61.877 62.300 -0.027 0.000 0.888 204 V CB 2.011 33.816 31.823 -0.030 0.000 0.995 204 V HN 0.970 nan 8.190 nan 0.000 0.429 205 T N 3.103 117.674 114.554 0.029 0.000 2.881 205 T HA 0.865 5.232 4.350 0.030 0.000 0.290 205 T C -0.478 174.276 174.700 0.089 0.000 1.000 205 T CA -0.436 61.694 62.100 0.050 0.000 0.978 205 T CB 1.798 70.698 68.868 0.053 0.000 0.997 205 T HN 1.148 nan 8.240 nan 0.000 0.443 206 A N 2.900 125.775 122.820 0.092 0.000 2.577 206 A HA 0.762 5.100 4.320 0.030 0.000 0.297 206 A C -1.457 176.204 177.584 0.130 0.000 1.060 206 A CA -0.874 51.240 52.037 0.128 0.000 0.697 206 A CB 1.529 20.583 19.000 0.090 0.000 1.281 206 A HN 0.637 nan 8.150 nan 0.000 0.402 207 N N 0.613 119.426 118.700 0.189 0.000 2.399 207 N HA 0.633 5.391 4.740 0.030 0.000 0.280 207 N C -1.721 173.951 175.510 0.269 0.000 1.008 207 N CA -0.189 52.981 53.050 0.200 0.000 0.894 207 N CB 1.784 40.398 38.487 0.212 0.000 1.273 207 N HN 0.477 nan 8.380 nan 0.000 0.486 208 V N 4.793 124.834 119.914 0.213 0.000 2.525 208 V HA 0.635 4.773 4.120 0.030 0.000 0.299 208 V C -0.138 176.072 176.094 0.194 0.000 1.034 208 V CA -0.623 61.810 62.300 0.222 0.000 0.863 208 V CB 1.009 32.908 31.823 0.127 0.000 0.999 208 V HN 0.846 nan 8.190 nan 0.000 0.423 209 M N 3.360 123.108 119.600 0.247 0.000 2.773 209 M HA 0.972 5.470 4.480 0.030 0.000 0.270 209 M C -1.264 175.124 176.300 0.147 0.000 1.238 209 M CA -0.796 54.597 55.300 0.154 0.000 0.832 209 M CB 2.384 35.035 32.600 0.086 0.000 1.672 209 M HN 0.527 nan 8.290 nan 0.000 0.480 210 A N 1.121 123.986 122.820 0.075 0.000 2.273 210 A HA 0.446 4.784 4.320 0.030 0.000 0.320 210 A C 0.213 177.806 177.584 0.015 0.000 1.358 210 A CA -0.528 51.542 52.037 0.056 0.000 0.910 210 A CB 0.798 19.817 19.000 0.032 0.000 1.159 210 A HN 0.989 nan 8.150 nan 0.000 0.526 211 Q N 1.122 120.929 119.800 0.012 0.000 2.245 211 Q HA 0.006 4.364 4.340 0.030 0.000 0.201 211 Q C 0.466 176.449 176.000 -0.028 0.000 0.955 211 Q CA 0.724 56.503 55.803 -0.041 0.000 0.870 211 Q CB 0.138 28.842 28.738 -0.056 0.000 0.945 211 Q HN 0.763 nan 8.270 nan 0.000 0.461 212 R N 1.527 122.019 120.500 -0.013 0.000 2.543 212 R HA 0.054 4.411 4.340 0.030 0.000 0.277 212 R C -0.136 176.149 176.300 -0.025 0.000 1.074 212 R CA -0.087 55.998 56.100 -0.025 0.000 1.076 212 R CB 0.459 30.740 30.300 -0.033 0.000 0.993 212 R HN 0.123 nan 8.270 nan 0.000 0.459 213 E N 2.196 122.380 120.200 -0.027 0.000 2.465 213 E HA -0.178 4.190 4.350 0.030 0.000 0.260 213 E C -0.142 176.445 176.600 -0.022 0.000 0.980 213 E CA 0.515 56.901 56.400 -0.023 0.000 0.927 213 E CB 0.262 29.950 29.700 -0.020 0.000 0.934 213 E HN 0.545 nan 8.360 nan 0.000 0.459 214 N N 0.452 119.142 118.700 -0.018 0.000 2.857 214 N HA -0.258 4.500 4.740 0.030 0.000 0.242 214 N C -0.795 174.704 175.510 -0.019 0.000 0.983 214 N CA 0.944 53.984 53.050 -0.017 0.000 0.934 214 N CB -0.903 37.574 38.487 -0.017 0.000 1.115 214 N HN 0.534 nan 8.380 nan 0.000 0.593 215 A N 0.176 122.985 122.820 -0.019 0.000 2.407 215 A HA 0.353 4.691 4.320 0.030 0.000 0.248 215 A C 1.002 178.580 177.584 -0.009 0.000 1.082 215 A CA 0.345 52.372 52.037 -0.017 0.000 0.785 215 A CB 0.432 19.425 19.000 -0.012 0.000 1.020 215 A HN 0.401 nan 8.150 nan 0.000 0.489 216 E N -0.122 120.074 120.200 -0.008 0.000 2.391 216 E HA 0.036 4.404 4.350 0.030 0.000 0.206 216 E C 0.664 177.270 176.600 0.010 0.000 0.851 216 E CA 0.626 57.026 56.400 0.001 0.000 1.059 216 E CB 0.289 29.988 29.700 -0.003 0.000 1.065 216 E HN 0.843 nan 8.360 nan 0.000 0.512 217 T N -0.451 114.105 114.554 0.004 0.000 2.882 217 T HA 0.271 4.639 4.350 0.030 0.000 0.287 217 T C 0.510 175.232 174.700 0.037 0.000 1.014 217 T CA -0.732 61.377 62.100 0.016 0.000 1.049 217 T CB 1.340 70.206 68.868 -0.002 0.000 1.001 217 T HN -0.202 nan 8.240 nan 0.000 0.525 218 V N 3.676 123.626 119.914 0.061 0.000 2.529 218 V HA 0.178 4.316 4.120 0.030 0.000 0.292 218 V C 0.947 177.105 176.094 0.108 0.000 1.028 218 V CA 0.701 63.059 62.300 0.096 0.000 1.074 218 V CB 0.360 32.247 31.823 0.106 0.000 0.958 218 V HN 1.141 nan 8.190 nan 0.000 0.481 219 D N 2.592 123.075 120.400 0.138 0.000 2.525 219 D HA 0.090 4.748 4.640 0.030 0.000 0.231 219 D C -0.310 176.109 176.300 0.198 0.000 1.216 219 D CA -0.123 53.956 54.000 0.131 0.000 0.813 219 D CB 0.159 41.004 40.800 0.074 0.000 1.108 219 D HN 0.426 nan 8.370 nan 0.000 0.524 220 Y N 1.037 121.394 120.300 0.096 0.000 2.470 220 Y HA 0.551 5.116 4.550 0.025 0.000 0.341 220 Y C -2.073 173.932 175.900 0.176 0.000 1.021 220 Y CA -1.574 56.561 58.100 0.059 0.000 1.025 220 Y CB 1.389 39.864 38.460 0.026 0.000 1.266 220 Y HN -0.087 nan 8.280 nan 0.000 0.448 221 F N 3.998 123.634 119.950 -0.523 0.000 2.619 221 F HA 0.613 5.167 4.527 0.045 0.000 0.308 221 F C -2.074 173.472 175.800 -0.424 0.000 1.097 221 F CA -0.807 56.993 58.000 -0.334 0.000 0.953 221 F CB 1.852 40.764 39.000 -0.147 0.000 1.287 221 F HN 0.614 nan 8.300 nan 0.000 0.446 222 H N 3.854 122.874 119.070 -0.082 0.000 3.181 222 H HA 0.570 5.112 4.556 -0.024 0.000 0.331 222 H C -2.325 173.081 175.328 0.130 0.000 0.988 222 H CA -0.512 55.524 56.048 -0.019 0.000 1.449 222 H CB 1.855 31.591 29.762 -0.043 0.000 1.749 222 H HN 0.761 nan 8.280 nan 0.000 0.501 223 L N 3.939 125.216 121.223 0.091 0.000 2.341 223 L HA 0.368 4.726 4.340 0.030 0.000 0.278 223 L C 0.290 177.206 176.870 0.077 0.000 1.005 223 L CA -0.272 54.641 54.840 0.122 0.000 0.818 223 L CB 2.108 44.233 42.059 0.110 0.000 1.259 223 L HN 0.560 nan 8.230 nan 0.000 0.418 224 T N 4.273 118.898 114.554 0.120 0.000 2.770 224 T HA 0.601 4.969 4.350 0.030 0.000 0.283 224 T C -0.567 174.174 174.700 0.067 0.000 0.988 224 T CA -0.356 61.808 62.100 0.107 0.000 0.957 224 T CB 0.688 69.630 68.868 0.124 0.000 0.930 224 T HN 0.081 nan 8.240 nan 0.000 0.443 225 L N 3.732 125.002 121.223 0.078 0.000 2.272 225 L HA 0.422 4.780 4.340 0.030 0.000 0.289 225 L C 0.188 177.036 176.870 -0.037 0.000 1.032 225 L CA -0.534 54.304 54.840 -0.002 0.000 0.810 225 L CB 1.207 43.299 42.059 0.056 0.000 1.205 225 L HN 0.534 nan 8.230 nan 0.000 0.422 226 D N 2.287 122.596 120.400 -0.152 0.000 2.347 226 D HA 0.166 4.824 4.640 0.030 0.000 0.235 226 D C -0.719 175.440 176.300 -0.235 0.000 1.149 226 D CA 0.034 53.969 54.000 -0.108 0.000 0.850 226 D CB 0.392 41.151 40.800 -0.068 0.000 1.061 226 D HN 0.329 nan 8.370 nan 0.000 0.487 227 Y N 2.969 123.241 120.300 -0.047 0.000 2.736 227 Y HA 0.388 4.952 4.550 0.022 0.000 0.293 227 Y C 1.521 177.389 175.900 -0.053 0.000 1.062 227 Y CA 0.020 58.084 58.100 -0.062 0.000 1.247 227 Y CB 0.853 39.234 38.460 -0.131 0.000 1.200 227 Y HN 0.684 nan 8.280 nan 0.000 0.552 228 G N 1.022 109.863 108.800 0.069 0.000 2.559 228 G HA2 -0.456 3.521 3.960 0.030 0.000 0.282 228 G HA3 -0.456 3.521 3.960 0.030 0.000 0.282 228 G C 1.345 176.268 174.900 0.039 0.000 1.177 228 G CA 0.574 45.700 45.100 0.043 0.000 0.960 228 G HN 0.393 nan 8.290 nan 0.000 0.540 229 K N 0.261 120.679 120.400 0.030 0.000 2.097 229 K HA 0.064 4.402 4.320 0.030 0.000 0.206 229 K C 1.479 178.088 176.600 0.013 0.000 1.049 229 K CA 1.364 57.663 56.287 0.019 0.000 0.933 229 K CB -0.272 32.234 32.500 0.011 0.000 0.717 229 K HN 0.624 nan 8.250 nan 0.000 0.442 230 L N 2.519 123.741 121.223 -0.002 0.000 2.360 230 L HA 0.126 4.484 4.340 0.030 0.000 0.276 230 L C -1.105 175.783 176.870 0.031 0.000 1.121 230 L CA 0.275 55.078 54.840 -0.062 0.000 0.845 230 L CB 1.201 43.097 42.059 -0.271 0.000 1.143 230 L HN 0.113 nan 8.230 nan 0.000 0.452 231 Q N 4.808 124.628 119.800 0.032 0.000 2.322 231 Q HA 0.651 5.008 4.340 0.030 0.000 0.265 231 Q C -0.915 175.157 176.000 0.119 0.000 0.985 231 Q CA -0.444 55.417 55.803 0.097 0.000 0.849 231 Q CB 1.911 30.704 28.738 0.091 0.000 1.274 231 Q HN 0.831 nan 8.270 nan 0.000 0.449 232 A N 4.261 127.201 122.820 0.199 0.000 2.287 232 A HA 0.670 5.007 4.320 0.030 0.000 0.317 232 A C -0.510 177.204 177.584 0.216 0.000 1.220 232 A CA -0.564 51.639 52.037 0.277 0.000 0.835 232 A CB 0.563 19.798 19.000 0.391 0.000 1.180 232 A HN 0.551 nan 8.150 nan 0.000 0.500 233 I N 3.805 124.476 120.570 0.167 0.000 2.382 233 I HA 0.345 4.533 4.170 0.030 0.000 0.286 233 I C -0.617 175.530 176.117 0.050 0.000 1.002 233 I CA -0.311 61.037 61.300 0.079 0.000 1.135 233 I CB 0.881 38.922 38.000 0.069 0.000 1.288 233 I HN 0.503 nan 8.210 nan 0.000 0.448 234 L N 8.305 129.541 121.223 0.023 0.000 2.325 234 L HA 0.539 4.897 4.340 0.030 0.000 0.281 234 L C -0.875 176.014 176.870 0.032 0.000 1.004 234 L CA -0.852 54.019 54.840 0.052 0.000 0.823 234 L CB 1.467 43.621 42.059 0.158 0.000 1.236 234 L HN 0.565 nan 8.230 nan 0.000 0.415 235 Y N 0.951 121.106 120.300 -0.242 0.000 2.597 235 Y HA 0.932 5.496 4.550 0.024 0.000 0.340 235 Y C -0.498 174.928 175.900 -0.790 0.000 1.097 235 Y CA -1.214 56.524 58.100 -0.604 0.000 1.037 235 Y CB 2.213 40.352 38.460 -0.536 0.000 1.305 235 Y HN 0.527 nan 8.280 nan 0.000 0.463 236 G N 0.009 108.161 108.800 -1.079 0.000 2.716 236 G HA2 0.540 4.518 3.960 0.030 0.000 0.299 236 G HA3 0.540 4.518 3.960 0.030 0.000 0.299 236 G C -1.417 173.120 174.900 -0.605 0.000 1.450 236 G CA -0.193 44.437 45.100 -0.783 0.000 0.968 236 G HN 1.199 nan 8.290 nan 0.000 0.566 237 G N -0.660 108.048 108.800 -0.154 0.000 2.685 237 G HA2 0.552 4.530 3.960 0.030 0.000 0.298 237 G HA3 0.552 4.530 3.960 0.030 0.000 0.298 237 G C 0.315 175.256 174.900 0.068 0.000 1.277 237 G CA -0.118 45.026 45.100 0.073 0.000 0.986 237 G HN 0.831 nan 8.290 nan 0.000 0.487 238 S N -0.570 115.187 115.700 0.095 0.000 2.559 238 S HA 0.221 4.709 4.470 0.030 0.000 0.226 238 S C 0.676 175.288 174.600 0.019 0.000 1.000 238 S CA -0.180 58.048 58.200 0.047 0.000 0.948 238 S CB 0.005 63.219 63.200 0.023 0.000 0.870 238 S HN 0.466 nan 8.310 nan 0.000 0.497 239 I N 1.888 122.505 120.570 0.078 0.000 2.997 239 I HA 0.325 4.512 4.170 0.030 0.000 0.329 239 I C -0.923 175.348 176.117 0.257 0.000 1.367 239 I CA -0.139 61.227 61.300 0.110 0.000 0.902 239 I CB 0.735 38.773 38.000 0.063 0.000 2.104 239 I HN -0.119 nan 8.210 nan 0.000 0.581 240 V N 3.645 123.748 119.914 0.315 0.000 2.289 240 V HA 0.243 4.381 4.120 0.030 0.000 0.272 240 V C -1.576 174.638 176.094 0.200 0.000 1.026 240 V CA -1.012 61.426 62.300 0.230 0.000 0.807 240 V CB 1.392 33.314 31.823 0.164 0.000 1.044 240 V HN 0.181 nan 8.190 nan 0.000 0.443 241 P HA -0.025 nan 4.420 nan 0.000 0.216 241 P C 0.424 177.680 177.300 -0.073 0.000 1.150 241 P CA 1.262 64.234 63.100 -0.214 0.000 0.837 241 P CB 0.429 31.963 31.700 -0.276 0.000 0.786 242 A N -1.351 121.474 122.820 0.009 0.000 2.449 242 A HA 0.459 4.797 4.320 0.030 0.000 0.302 242 A C 0.588 178.225 177.584 0.089 0.000 1.048 242 A CA -0.597 51.471 52.037 0.051 0.000 0.708 242 A CB 0.829 19.860 19.000 0.050 0.000 1.274 242 A HN -0.182 nan 8.150 nan 0.000 0.410 243 N N 0.976 119.742 118.700 0.111 0.000 2.333 243 N HA 0.217 4.974 4.740 0.030 0.000 0.178 243 N C 1.081 176.628 175.510 0.061 0.000 1.018 243 N CA 1.479 54.577 53.050 0.081 0.000 0.882 243 N CB -0.105 38.408 38.487 0.043 0.000 0.984 243 N HN 1.542 nan 8.380 nan 0.000 0.434 244 G N 1.171 110.040 108.800 0.115 0.000 2.828 244 G HA2 -0.201 3.777 3.960 0.030 0.000 0.463 244 G HA3 -0.201 3.777 3.960 0.030 0.000 0.463 244 G C -2.852 171.798 174.900 -0.418 0.000 1.394 244 G CA -0.945 44.146 45.100 -0.015 0.000 0.862 244 G HN 0.072 nan 8.290 nan 0.000 0.540 245 P HA 0.221 nan 4.420 nan 0.000 0.265 245 P C 0.954 177.959 177.300 -0.491 0.000 1.193 245 P CA -0.060 62.495 63.100 -0.908 0.000 0.765 245 P CB 0.676 32.023 31.700 -0.590 0.000 0.823 246 R N 2.467 122.711 120.500 -0.428 0.000 2.075 246 R HA -0.065 4.292 4.340 0.030 0.000 0.232 246 R C -0.097 175.795 176.300 -0.681 0.000 1.126 246 R CA 1.421 57.216 56.100 -0.509 0.000 0.963 246 R CB -0.042 29.990 30.300 -0.446 0.000 0.858 246 R HN 0.468 nan 8.270 nan 0.000 0.435 247 Y N -0.087 120.059 120.300 -0.256 0.000 2.409 247 Y HA 0.376 4.950 4.550 0.040 0.000 0.343 247 Y C -0.791 174.963 175.900 -0.244 0.000 0.973 247 Y CA -0.869 57.086 58.100 -0.241 0.000 1.064 247 Y CB 2.290 40.690 38.460 -0.100 0.000 1.207 247 Y HN -0.034 nan 8.280 nan 0.000 0.452 248 Q N 4.165 123.894 119.800 -0.119 0.000 2.303 248 Q HA 0.596 4.954 4.340 0.030 0.000 0.267 248 Q C -1.435 174.386 176.000 -0.299 0.000 1.011 248 Q CA -0.410 55.281 55.803 -0.187 0.000 0.740 248 Q CB 2.410 31.066 28.738 -0.137 0.000 1.250 248 Q HN 0.618 nan 8.270 nan 0.000 0.458 249 I N 3.009 123.424 120.570 -0.257 0.000 2.418 249 I HA 0.352 4.540 4.170 0.030 0.000 0.287 249 I C -0.701 175.266 176.117 -0.249 0.000 1.008 249 I CA -0.844 60.378 61.300 -0.130 0.000 1.104 249 I CB 1.162 39.285 38.000 0.205 0.000 1.264 249 I HN 0.486 nan 8.210 nan 0.000 0.438 250 H N 4.676 123.838 119.070 0.153 0.000 2.481 250 H HA 0.623 5.184 4.556 0.008 0.000 0.333 250 H C 0.118 175.502 175.328 0.093 0.000 1.066 250 H CA -0.663 55.450 56.048 0.108 0.000 1.209 250 H CB 1.988 31.797 29.762 0.078 0.000 1.445 250 H HN 0.773 nan 8.280 nan 0.000 0.488 251 G N 0.744 109.658 108.800 0.190 0.000 2.820 251 G HA2 0.262 4.239 3.960 0.030 0.000 0.291 251 G HA3 0.262 4.239 3.960 0.030 0.000 0.291 251 G C 0.838 175.794 174.900 0.093 0.000 1.323 251 G CA -0.805 44.364 45.100 0.114 0.000 1.055 251 G HN 0.558 nan 8.290 nan 0.000 0.520 252 K N -1.473 118.962 120.400 0.059 0.000 2.283 252 K HA 0.045 4.383 4.320 0.030 0.000 0.202 252 K C 0.360 176.984 176.600 0.040 0.000 1.048 252 K CA 1.792 58.105 56.287 0.042 0.000 0.948 252 K CB 0.211 32.727 32.500 0.027 0.000 0.742 252 K HN 0.227 nan 8.250 nan 0.000 0.458 253 D N -0.048 120.379 120.400 0.045 0.000 2.489 253 D HA 0.063 4.721 4.640 0.030 0.000 0.231 253 D C -0.339 175.994 176.300 0.053 0.000 1.114 253 D CA 0.367 54.391 54.000 0.039 0.000 0.842 253 D CB 1.198 42.015 40.800 0.028 0.000 1.133 253 D HN 0.322 nan 8.370 nan 0.000 0.506 254 S N -1.290 114.456 115.700 0.077 0.000 2.579 254 S HA 0.764 5.252 4.470 0.030 0.000 0.272 254 S C -0.745 173.949 174.600 0.157 0.000 1.141 254 S CA -0.655 57.604 58.200 0.099 0.000 0.843 254 S CB 2.505 65.752 63.200 0.078 0.000 1.122 254 S HN -0.192 nan 8.310 nan 0.000 0.468 255 S N 0.748 116.563 115.700 0.192 0.000 2.542 255 S HA 0.795 5.283 4.470 0.030 0.000 0.293 255 S C -1.791 172.974 174.600 0.275 0.000 1.089 255 S CA -0.554 57.806 58.200 0.266 0.000 0.961 255 S CB 1.138 64.547 63.200 0.349 0.000 1.062 255 S HN 0.661 nan 8.310 nan 0.000 0.483 256 F N 3.596 123.576 119.950 0.049 0.000 2.507 256 F HA 0.627 5.173 4.527 0.030 0.000 0.328 256 F C -1.409 174.406 175.800 0.025 0.000 1.136 256 F CA -0.979 57.039 58.000 0.030 0.000 0.930 256 F CB 0.695 39.696 39.000 0.001 0.000 1.166 256 F HN 0.317 nan 8.300 nan 0.000 0.436 257 I N 6.040 126.373 120.570 -0.395 0.000 2.436 257 I HA 0.444 4.631 4.170 0.030 0.000 0.289 257 I C -0.821 175.033 176.117 -0.439 0.000 1.010 257 I CA -0.758 60.372 61.300 -0.283 0.000 1.098 257 I CB 1.717 39.661 38.000 -0.093 0.000 1.266 257 I HN 0.578 nan 8.210 nan 0.000 0.434 258 K N 5.723 125.941 120.400 -0.303 0.000 2.513 258 K HA 0.503 4.841 4.320 0.030 0.000 0.251 258 K C -1.777 174.816 176.600 -0.012 0.000 0.939 258 K CA -0.551 55.648 56.287 -0.147 0.000 0.793 258 K CB 2.386 34.788 32.500 -0.164 0.000 1.241 258 K HN 0.375 nan 8.250 nan 0.000 0.431 259 Y N 0.939 121.282 120.300 0.071 0.000 2.432 259 Y HA 0.557 5.142 4.550 0.058 0.000 0.322 259 Y C 0.987 177.012 175.900 0.209 0.000 1.246 259 Y CA 0.764 58.956 58.100 0.154 0.000 1.268 259 Y CB 1.982 40.599 38.460 0.262 0.000 1.276 259 Y HN 0.905 nan 8.280 nan 0.000 0.499 260 G N 0.972 109.910 108.800 0.231 0.000 2.661 260 G HA2 -0.124 3.854 3.960 0.030 0.000 0.685 260 G HA3 -0.124 3.854 3.960 0.030 0.000 0.685 260 G C -1.813 172.998 174.900 -0.149 0.000 1.298 260 G CA -0.550 44.474 45.100 -0.127 0.000 0.855 260 G HN 0.782 nan 8.290 nan 0.000 0.560 261 I N -0.157 120.266 120.570 -0.245 0.000 2.785 261 I HA 0.498 4.686 4.170 0.030 0.000 0.302 261 I C -0.002 176.019 176.117 -0.161 0.000 1.069 261 I CA -1.095 60.089 61.300 -0.193 0.000 1.045 261 I CB 1.748 39.619 38.000 -0.215 0.000 1.236 261 I HN 0.807 nan 8.210 nan 0.000 0.429 262 D N 3.898 124.224 120.400 -0.122 0.000 2.455 262 D HA 0.036 4.693 4.640 0.030 0.000 0.241 262 D C 0.607 176.809 176.300 -0.164 0.000 1.138 262 D CA 0.387 54.309 54.000 -0.131 0.000 0.877 262 D CB 1.710 42.441 40.800 -0.116 0.000 1.187 262 D HN 0.777 nan 8.370 nan 0.000 0.451 263 G N 2.744 111.419 108.800 -0.209 0.000 3.088 263 G HA2 -0.085 3.893 3.960 0.030 0.000 0.217 263 G HA3 -0.085 3.893 3.960 0.030 0.000 0.217 263 G C 1.253 175.987 174.900 -0.277 0.000 1.159 263 G CA -0.021 44.951 45.100 -0.213 0.000 0.760 263 G HN 0.545 nan 8.290 nan 0.000 0.550 264 Q N 0.249 119.830 119.800 -0.365 0.000 2.084 264 Q HA -0.091 4.267 4.340 0.030 0.000 0.202 264 Q C 2.182 178.166 176.000 -0.025 0.000 0.978 264 Q CA 1.186 56.736 55.803 -0.421 0.000 0.844 264 Q CB -0.038 28.366 28.738 -0.556 0.000 0.898 264 Q HN 0.534 nan 8.270 nan 0.000 0.426 265 E N 0.606 120.848 120.200 0.070 0.000 2.118 265 E HA -0.199 4.169 4.350 0.030 0.000 0.195 265 E C 1.478 178.184 176.600 0.176 0.000 0.992 265 E CA 1.138 57.630 56.400 0.153 0.000 0.804 265 E CB 0.023 29.725 29.700 0.004 0.000 0.741 265 E HN 0.371 nan 8.360 nan 0.000 0.458 266 D N 0.360 120.798 120.400 0.063 0.000 2.144 266 D HA -0.103 4.554 4.640 0.030 0.000 0.200 266 D C 1.850 178.189 176.300 0.065 0.000 0.978 266 D CA 1.151 55.187 54.000 0.060 0.000 0.833 266 D CB -0.234 40.568 40.800 0.002 0.000 0.961 266 D HN 0.138 nan 8.370 nan 0.000 0.470 267 A N 0.675 123.498 122.820 0.005 0.000 1.933 267 A HA -0.106 4.232 4.320 0.030 0.000 0.218 267 A C 2.375 180.098 177.584 0.231 0.000 1.175 267 A CA 0.847 52.909 52.037 0.041 0.000 0.628 267 A CB -0.729 18.147 19.000 -0.206 0.000 0.814 267 A HN 0.187 nan 8.150 nan 0.000 0.444 268 L N -1.088 120.329 121.223 0.323 0.000 2.017 268 L HA -0.187 4.171 4.340 0.030 0.000 0.208 268 L C 2.780 179.790 176.870 0.234 0.000 1.073 268 L CA 1.555 56.614 54.840 0.365 0.000 0.745 268 L CB -0.493 41.848 42.059 0.470 0.000 0.894 268 L HN 0.315 nan 8.230 nan 0.000 0.432 269 R N -0.009 120.623 120.500 0.219 0.000 2.159 269 R HA -0.137 4.221 4.340 0.030 0.000 0.237 269 R C 2.143 178.502 176.300 0.098 0.000 1.131 269 R CA 1.215 57.399 56.100 0.139 0.000 0.982 269 R CB -0.407 29.982 30.300 0.148 0.000 0.868 269 R HN 0.366 nan 8.270 nan 0.000 0.453 270 A N -0.346 122.539 122.820 0.108 0.000 2.208 270 A HA 0.230 4.568 4.320 0.030 0.000 0.209 270 A C 1.461 179.094 177.584 0.083 0.000 1.161 270 A CA 0.789 52.876 52.037 0.084 0.000 0.782 270 A CB 0.092 19.139 19.000 0.077 0.000 0.816 270 A HN 0.432 nan 8.150 nan 0.000 0.477 271 G N -0.966 107.893 108.800 0.099 0.000 2.159 271 G HA2 -0.207 3.770 3.960 0.030 0.000 0.227 271 G HA3 -0.207 3.770 3.960 0.030 0.000 0.227 271 G C 0.238 175.200 174.900 0.103 0.000 0.986 271 G CA 0.030 45.178 45.100 0.080 0.000 0.651 271 G HN 0.555 nan 8.290 nan 0.000 0.523 272 R N 0.280 120.879 120.500 0.165 0.000 2.459 272 R HA 0.593 4.950 4.340 0.030 0.000 0.281 272 R C -0.019 176.425 176.300 0.241 0.000 1.050 272 R CA -0.048 56.185 56.100 0.222 0.000 1.055 272 R CB 0.845 31.322 30.300 0.295 0.000 1.045 272 R HN 0.229 nan 8.270 nan 0.000 0.495 273 K N 2.012 122.469 120.400 0.096 0.000 2.328 273 K HA 0.343 4.681 4.320 0.030 0.000 0.246 273 K C -2.511 173.820 176.600 -0.449 0.000 0.955 273 K CA -2.030 54.157 56.287 -0.166 0.000 0.817 273 K CB 1.633 34.065 32.500 -0.114 0.000 1.208 273 K HN 0.225 nan 8.250 nan 0.000 0.432 274 P HA 0.018 nan 4.420 nan 0.000 0.263 274 P C -0.596 176.494 177.300 -0.349 0.000 1.345 274 P CA 0.430 62.918 63.100 -1.020 0.000 1.119 274 P CB 0.436 31.431 31.700 -1.175 0.000 1.363 275 E N 1.799 121.924 120.200 -0.126 0.000 2.489 275 E HA 0.046 4.414 4.350 0.030 0.000 0.204 275 E C 0.087 176.692 176.600 0.008 0.000 1.006 275 E CA 0.228 56.603 56.400 -0.042 0.000 0.936 275 E CB 0.424 30.123 29.700 -0.000 0.000 1.002 275 E HN 0.526 nan 8.360 nan 0.000 0.488 276 D N -3.023 117.406 120.400 0.048 0.000 2.865 276 D HA 0.048 4.706 4.640 0.030 0.000 0.343 276 D C -0.032 176.339 176.300 0.118 0.000 1.372 276 D CA -0.539 53.505 54.000 0.073 0.000 0.862 276 D CB -0.101 40.744 40.800 0.074 0.000 1.425 276 D HN -0.316 nan 8.370 nan 0.000 0.501 277 D N -0.734 119.726 120.400 0.100 0.000 2.264 277 D HA -0.079 4.579 4.640 0.030 0.000 0.208 277 D C 1.673 178.053 176.300 0.133 0.000 0.966 277 D CA 1.666 55.731 54.000 0.108 0.000 0.864 277 D CB -0.103 40.742 40.800 0.075 0.000 0.933 277 D HN 0.413 nan 8.370 nan 0.000 0.499 278 S N -0.773 115.010 115.700 0.138 0.000 2.515 278 S HA -0.117 4.370 4.470 0.030 0.000 0.231 278 S C 0.913 175.604 174.600 0.152 0.000 0.987 278 S CA -0.402 57.873 58.200 0.124 0.000 0.936 278 S CB -0.474 62.785 63.200 0.099 0.000 0.766 278 S HN 0.320 nan 8.310 nan 0.000 0.528 279 W N 2.762 124.074 121.300 0.019 0.000 2.409 279 W HA 0.251 4.930 4.660 0.032 0.000 0.338 279 W C 1.158 177.673 176.519 -0.005 0.000 1.273 279 W CA 1.566 58.917 57.345 0.009 0.000 1.299 279 W CB -0.277 29.191 29.460 0.013 0.000 1.192 279 W HN 0.591 nan 8.180 nan 0.000 0.565 280 G N 3.345 111.750 108.800 -0.658 0.000 2.162 280 G HA2 -0.216 3.761 3.960 0.030 0.000 0.260 280 G HA3 -0.216 3.761 3.960 0.030 0.000 0.260 280 G C 0.188 174.964 174.900 -0.207 0.000 0.976 280 G CA 0.165 44.976 45.100 -0.483 0.000 0.655 280 G HN 1.189 nan 8.290 nan 0.000 0.533 281 A N -0.050 122.692 122.820 -0.130 0.000 2.511 281 A HA 0.493 4.831 4.320 0.030 0.000 0.242 281 A C 0.569 178.149 177.584 -0.007 0.000 1.069 281 A CA 0.628 52.651 52.037 -0.022 0.000 0.763 281 A CB 0.353 19.366 19.000 0.022 0.000 1.001 281 A HN 0.359 nan 8.150 nan 0.000 0.498 282 D N 0.888 121.346 120.400 0.097 0.000 2.354 282 D HA 0.393 5.050 4.640 0.030 0.000 0.247 282 D C -0.348 176.074 176.300 0.204 0.000 1.138 282 D CA -0.072 54.031 54.000 0.171 0.000 0.958 282 D CB 1.253 42.239 40.800 0.310 0.000 1.144 282 D HN 0.187 nan 8.370 nan 0.000 0.458 283 V N 3.870 123.873 119.914 0.149 0.000 2.407 283 V HA 0.156 4.294 4.120 0.030 0.000 0.278 283 V C -1.361 174.622 176.094 -0.185 0.000 1.037 283 V CA -1.228 61.106 62.300 0.057 0.000 0.900 283 V CB 1.462 33.401 31.823 0.194 0.000 0.983 283 V HN 0.540 nan 8.190 nan 0.000 0.459 284 P HA -0.197 nan 4.420 nan 0.000 0.216 284 P C 1.343 178.187 177.300 -0.760 0.000 1.150 284 P CA 1.152 63.493 63.100 -1.265 0.000 0.843 284 P CB 0.183 31.491 31.700 -0.655 0.000 0.787 285 E N -1.316 118.619 120.200 -0.441 0.000 2.478 285 E HA -0.096 4.272 4.350 0.030 0.000 0.198 285 E C 0.882 177.120 176.600 -0.603 0.000 1.046 285 E CA 0.903 57.008 56.400 -0.490 0.000 0.870 285 E CB -0.828 28.552 29.700 -0.532 0.000 0.818 285 E HN 0.358 nan 8.360 nan 0.000 0.527 286 F N 0.184 120.049 119.950 -0.143 0.000 2.664 286 F HA 0.173 4.714 4.527 0.023 0.000 0.303 286 F C 0.287 176.175 175.800 0.146 0.000 1.092 286 F CA -0.696 57.306 58.000 0.003 0.000 1.305 286 F CB 0.058 39.073 39.000 0.025 0.000 1.054 286 F HN -0.198 nan 8.300 nan 0.000 0.565 287 Y N 1.213 121.579 120.300 0.111 0.000 2.597 287 Y HA 0.312 4.878 4.550 0.027 0.000 0.336 287 Y C 1.222 177.155 175.900 0.056 0.000 1.216 287 Y CA -0.859 57.301 58.100 0.100 0.000 1.463 287 Y CB -0.238 38.263 38.460 0.069 0.000 1.303 287 Y HN 0.037 nan 8.280 nan 0.000 0.576 288 G N 2.680 111.596 108.800 0.193 0.000 2.569 288 G HA2 0.305 4.283 3.960 0.030 0.000 0.249 288 G HA3 0.305 4.283 3.960 0.030 0.000 0.249 288 G C -0.693 174.142 174.900 -0.108 0.000 1.216 288 G CA -0.775 44.189 45.100 -0.227 0.000 0.845 288 G HN 0.530 nan 8.290 nan 0.000 0.568 289 K N 0.276 120.521 120.400 -0.258 0.000 2.307 289 K HA 0.343 4.681 4.320 0.030 0.000 0.263 289 K C -1.172 175.461 176.600 0.055 0.000 0.973 289 K CA -0.705 55.568 56.287 -0.024 0.000 0.846 289 K CB 2.157 34.653 32.500 -0.006 0.000 1.100 289 K HN 0.244 nan 8.250 nan 0.000 0.438 290 L N 2.369 123.720 121.223 0.214 0.000 2.282 290 L HA 0.353 4.710 4.340 0.030 0.000 0.288 290 L C -0.781 176.179 176.870 0.150 0.000 1.033 290 L CA 0.298 55.304 54.840 0.276 0.000 0.807 290 L CB 1.720 43.941 42.059 0.271 0.000 1.209 290 L HN 0.491 nan 8.230 nan 0.000 0.423 291 T N 3.451 118.088 114.554 0.140 0.000 2.786 291 T HA 0.553 4.921 4.350 0.030 0.000 0.283 291 T C -0.468 174.285 174.700 0.088 0.000 0.992 291 T CA -0.376 61.782 62.100 0.097 0.000 0.954 291 T CB 1.015 69.938 68.868 0.090 0.000 0.934 291 T HN 0.656 nan 8.240 nan 0.000 0.440 292 T N 4.045 118.637 114.554 0.063 0.000 2.841 292 T HA 0.621 4.989 4.350 0.030 0.000 0.283 292 T C -0.268 174.454 174.700 0.038 0.000 1.000 292 T CA -0.576 61.554 62.100 0.050 0.000 0.977 292 T CB 0.910 69.801 68.868 0.038 0.000 0.979 292 T HN 0.432 nan 8.240 nan 0.000 0.446 293 I N 2.536 123.126 120.570 0.033 0.000 2.418 293 I HA 0.628 4.816 4.170 0.030 0.000 0.287 293 I C 0.423 176.551 176.117 0.019 0.000 1.008 293 I CA -0.945 60.370 61.300 0.024 0.000 1.104 293 I CB 1.407 39.420 38.000 0.023 0.000 1.264 293 I HN 0.666 nan 8.210 nan 0.000 0.438 294 R N 4.627 125.136 120.500 0.015 0.000 2.352 294 R HA 0.695 5.053 4.340 0.030 0.000 0.304 294 R C 0.537 176.842 176.300 0.009 0.000 1.104 294 R CA -0.111 55.996 56.100 0.011 0.000 0.991 294 R CB 0.592 30.898 30.300 0.010 0.000 1.140 294 R HN 1.069 nan 8.270 nan 0.000 0.540 295 G N 1.181 109.986 108.800 0.008 0.000 2.602 295 G HA2 -0.361 3.617 3.960 0.030 0.000 0.310 295 G HA3 -0.361 3.617 3.960 0.030 0.000 0.310 295 G C 1.615 176.519 174.900 0.007 0.000 1.183 295 G CA 1.885 46.989 45.100 0.006 0.000 0.979 295 G HN 2.007 nan 8.290 nan 0.000 0.545 296 S N 0.418 116.122 115.700 0.006 0.000 2.558 296 S HA 0.313 4.800 4.470 0.030 0.000 0.217 296 S C 0.266 174.870 174.600 0.007 0.000 0.975 296 S CA 1.156 59.360 58.200 0.006 0.000 0.912 296 S CB 0.317 63.520 63.200 0.004 0.000 0.776 296 S HN 0.506 nan 8.310 nan 0.000 0.526 297 D N 2.534 122.939 120.400 0.008 0.000 2.313 297 D HA 0.405 5.063 4.640 0.030 0.000 0.239 297 D C -0.504 175.803 176.300 0.013 0.000 1.142 297 D CA 0.019 54.025 54.000 0.010 0.000 0.847 297 D CB 1.333 42.139 40.800 0.009 0.000 1.082 297 D HN 0.357 nan 8.370 nan 0.000 0.480 298 K N 2.522 122.930 120.400 0.014 0.000 2.339 298 K HA 0.352 4.690 4.320 0.030 0.000 0.264 298 K C -0.539 176.074 176.600 0.021 0.000 0.986 298 K CA -0.854 55.445 56.287 0.019 0.000 0.866 298 K CB 0.769 33.279 32.500 0.017 0.000 1.103 298 K HN 0.331 nan 8.250 nan 0.000 0.441 299 K N 1.443 121.858 120.400 0.026 0.000 2.350 299 K HA 0.552 4.889 4.320 0.030 0.000 0.241 299 K C -1.258 175.365 176.600 0.038 0.000 0.994 299 K CA -0.814 55.490 56.287 0.028 0.000 0.839 299 K CB 2.232 34.747 32.500 0.024 0.000 1.244 299 K HN 0.367 nan 8.250 nan 0.000 0.443 300 T N 0.348 114.925 114.554 0.038 0.000 2.952 300 T HA 0.286 4.653 4.350 0.030 0.000 0.305 300 T C -2.108 172.622 174.700 0.049 0.000 1.064 300 T CA -0.602 61.527 62.100 0.048 0.000 1.008 300 T CB 1.243 70.134 68.868 0.040 0.000 1.078 300 T HN 0.764 nan 8.240 nan 0.000 0.459 301 E N 2.608 122.848 120.200 0.066 0.000 2.335 301 E HA 0.419 4.787 4.350 0.030 0.000 0.280 301 E C -1.443 175.214 176.600 0.095 0.000 0.918 301 E CA -0.612 55.829 56.400 0.069 0.000 0.765 301 E CB 1.797 31.533 29.700 0.059 0.000 1.218 301 E HN 0.463 nan 8.360 nan 0.000 0.425 302 T N 4.687 119.299 114.554 0.095 0.000 2.743 302 T HA 0.317 4.685 4.350 0.030 0.000 0.293 302 T C 0.071 174.851 174.700 0.134 0.000 0.945 302 T CA -0.490 61.691 62.100 0.134 0.000 1.030 302 T CB 0.086 69.040 68.868 0.144 0.000 0.912 302 T HN 0.293 nan 8.240 nan 0.000 0.483 303 I N 6.156 126.817 120.570 0.153 0.000 2.312 303 I HA 0.285 4.472 4.170 0.030 0.000 0.291 303 I C -2.230 173.763 176.117 -0.206 0.000 1.031 303 I CA -3.701 57.628 61.300 0.048 0.000 1.293 303 I CB 0.279 38.364 38.000 0.142 0.000 1.403 303 I HN 0.266 nan 8.210 nan 0.000 0.484 304 P HA 0.098 nan 4.420 nan 0.000 0.267 304 P C -0.157 176.774 177.300 -0.615 0.000 1.205 304 P CA 0.169 62.674 63.100 -0.993 0.000 0.765 304 P CB 0.474 31.876 31.700 -0.497 0.000 0.828 305 S N 1.536 116.845 115.700 -0.652 0.000 2.572 305 S HA 0.117 4.605 4.470 0.030 0.000 0.279 305 S C 0.430 174.942 174.600 -0.145 0.000 1.341 305 S CA -0.660 57.414 58.200 -0.210 0.000 1.043 305 S CB 0.220 63.401 63.200 -0.033 0.000 0.887 305 S HN 0.178 nan 8.310 nan 0.000 0.516 306 V N 3.285 123.143 119.914 -0.092 0.000 2.715 306 V HA 0.044 4.182 4.120 0.030 0.000 0.299 306 V C 0.563 176.647 176.094 -0.017 0.000 1.054 306 V CA -0.591 61.677 62.300 -0.053 0.000 1.077 306 V CB 0.035 31.828 31.823 -0.051 0.000 0.972 306 V HN 0.712 nan 8.190 nan 0.000 0.484 307 N N 2.907 121.611 118.700 0.008 0.000 2.412 307 N HA 0.215 4.973 4.740 0.030 0.000 0.258 307 N C 0.534 176.067 175.510 0.038 0.000 1.236 307 N CA 0.698 53.761 53.050 0.022 0.000 0.882 307 N CB 0.605 39.126 38.487 0.057 0.000 1.066 307 N HN 0.940 nan 8.380 nan 0.000 0.465 308 G N 0.204 108.991 108.800 -0.022 0.000 2.614 308 G HA2 0.281 4.259 3.960 0.030 0.000 0.239 308 G HA3 0.281 4.259 3.960 0.030 0.000 0.239 308 G C -0.052 174.901 174.900 0.088 0.000 1.240 308 G CA -0.232 44.848 45.100 -0.033 0.000 0.842 308 G HN 0.456 nan 8.290 nan 0.000 0.584 309 S N 0.391 116.194 115.700 0.173 0.000 2.680 309 S HA 0.198 4.686 4.470 0.030 0.000 0.153 309 S C 0.458 175.245 174.600 0.310 0.000 1.224 309 S CA -0.603 57.765 58.200 0.281 0.000 1.197 309 S CB -0.442 62.920 63.200 0.270 0.000 1.634 309 S HN 0.485 nan 8.310 nan 0.000 0.422 310 Y N 1.261 121.731 120.300 0.283 0.000 2.315 310 Y HA -0.058 4.509 4.550 0.027 0.000 0.288 310 Y C 1.991 177.931 175.900 0.067 0.000 1.154 310 Y CA 0.740 58.936 58.100 0.161 0.000 1.229 310 Y CB -0.561 38.039 38.460 0.234 0.000 0.980 310 Y HN 0.503 nan 8.280 nan 0.000 0.540 311 L N -0.823 120.536 121.223 0.226 0.000 2.081 311 L HA -0.295 4.063 4.340 0.030 0.000 0.212 311 L C 2.218 179.110 176.870 0.037 0.000 1.080 311 L CA 1.884 56.802 54.840 0.129 0.000 0.754 311 L CB -1.004 41.080 42.059 0.042 0.000 0.893 311 L HN 0.195 nan 8.230 nan 0.000 0.433 312 T N -1.316 113.172 114.554 -0.110 0.000 2.803 312 T HA -0.284 4.084 4.350 0.030 0.000 0.269 312 T C 1.597 176.019 174.700 -0.464 0.000 1.052 312 T CA 1.576 63.504 62.100 -0.287 0.000 1.136 312 T CB -0.384 68.248 68.868 -0.394 0.000 0.864 312 T HN 0.393 nan 8.240 nan 0.000 0.467 313 Y N 0.441 120.280 120.300 -0.768 0.000 2.145 313 Y HA -0.209 4.359 4.550 0.030 0.000 0.286 313 Y C 2.000 177.683 175.900 -0.361 0.000 1.145 313 Y CA 1.270 58.913 58.100 -0.762 0.000 1.148 313 Y CB -0.325 37.699 38.460 -0.727 0.000 0.981 313 Y HN 0.195 nan 8.280 nan 0.000 0.507 314 Y N 0.157 120.487 120.300 0.050 0.000 2.395 314 Y HA -0.026 4.542 4.550 0.030 0.000 0.293 314 Y C 2.476 178.452 175.900 0.127 0.000 1.123 314 Y CA 1.063 59.212 58.100 0.080 0.000 1.227 314 Y CB -0.349 38.155 38.460 0.074 0.000 1.012 314 Y HN 0.030 nan 8.280 nan 0.000 0.552 315 R N 0.217 120.823 120.500 0.176 0.000 2.073 315 R HA -0.168 4.190 4.340 0.030 0.000 0.234 315 R C 2.120 178.432 176.300 0.019 0.000 1.134 315 R CA 1.568 57.729 56.100 0.102 0.000 0.952 315 R CB -0.244 30.081 30.300 0.042 0.000 0.850 315 R HN 0.272 nan 8.270 nan 0.000 0.433 316 K N 0.339 120.694 120.400 -0.075 0.000 2.063 316 K HA -0.113 4.225 4.320 0.030 0.000 0.208 316 K C 2.082 178.607 176.600 -0.125 0.000 1.048 316 K CA 1.098 57.314 56.287 -0.118 0.000 0.928 316 K CB -0.061 32.330 32.500 -0.181 0.000 0.713 316 K HN 0.113 nan 8.250 nan 0.000 0.442 317 I N 1.022 121.498 120.570 -0.156 0.000 2.226 317 I HA -0.244 3.944 4.170 0.030 0.000 0.245 317 I C 2.470 178.602 176.117 0.026 0.000 1.100 317 I CA 1.258 62.506 61.300 -0.086 0.000 1.374 317 I CB -1.203 36.794 38.000 -0.005 0.000 1.057 317 I HN 0.134 nan 8.210 nan 0.000 0.413 318 A N 0.597 123.472 122.820 0.092 0.000 1.908 318 A HA -0.226 4.112 4.320 0.030 0.000 0.218 318 A C 2.213 179.757 177.584 -0.067 0.000 1.181 318 A CA 1.682 53.689 52.037 -0.050 0.000 0.627 318 A CB -0.624 18.269 19.000 -0.177 0.000 0.818 318 A HN 0.500 nan 8.150 nan 0.000 0.445 319 E N -0.150 120.021 120.200 -0.048 0.000 2.110 319 E HA -0.113 4.255 4.350 0.030 0.000 0.193 319 E C 2.279 178.848 176.600 -0.051 0.000 0.988 319 E CA 1.264 57.637 56.400 -0.046 0.000 0.804 319 E CB -0.162 29.518 29.700 -0.033 0.000 0.745 319 E HN 0.606 nan 8.360 nan 0.000 0.458 320 S N 0.864 116.525 115.700 -0.066 0.000 2.368 320 S HA -0.090 4.398 4.470 0.030 0.000 0.224 320 S C 2.043 176.578 174.600 -0.108 0.000 1.029 320 S CA 0.724 58.873 58.200 -0.084 0.000 0.988 320 S CB -0.087 63.051 63.200 -0.105 0.000 0.838 320 S HN 0.198 nan 8.310 nan 0.000 0.462 321 I N 0.654 121.155 120.570 -0.114 0.000 2.286 321 I HA -0.091 4.096 4.170 0.030 0.000 0.245 321 I C 2.625 178.720 176.117 -0.038 0.000 1.104 321 I CA 0.967 62.201 61.300 -0.110 0.000 1.397 321 I CB -0.082 37.890 38.000 -0.046 0.000 1.072 321 I HN 0.116 nan 8.210 nan 0.000 0.417 322 R N 0.126 120.600 120.500 -0.044 0.000 2.156 322 R HA 0.080 4.438 4.340 0.030 0.000 0.207 322 R C 1.093 177.378 176.300 -0.026 0.000 1.040 322 R CA 0.787 56.866 56.100 -0.034 0.000 1.013 322 R CB 0.098 30.365 30.300 -0.055 0.000 0.931 322 R HN 0.233 nan 8.270 nan 0.000 0.465 323 E N -0.993 119.189 120.200 -0.030 0.000 2.676 323 E HA 0.171 4.538 4.350 0.030 0.000 0.222 323 E C 0.352 176.940 176.600 -0.019 0.000 0.968 323 E CA 0.224 56.611 56.400 -0.022 0.000 1.090 323 E CB 1.152 30.839 29.700 -0.022 0.000 1.066 323 E HN 0.376 nan 8.360 nan 0.000 0.496 324 G N 1.798 110.582 108.800 -0.025 0.000 2.153 324 G HA2 -0.329 3.649 3.960 0.030 0.000 0.252 324 G HA3 -0.329 3.649 3.960 0.030 0.000 0.252 324 G C 0.612 175.500 174.900 -0.020 0.000 0.994 324 G CA 0.397 45.484 45.100 -0.022 0.000 0.698 324 G HN 0.470 nan 8.290 nan 0.000 0.521 325 A N -0.039 122.767 122.820 -0.024 0.000 2.425 325 A HA 0.776 5.114 4.320 0.030 0.000 0.242 325 A C 1.280 178.855 177.584 -0.015 0.000 1.077 325 A CA 0.891 52.919 52.037 -0.015 0.000 0.781 325 A CB 0.235 19.226 19.000 -0.015 0.000 1.020 325 A HN 2.188 nan 8.150 nan 0.000 0.494 326 A N 1.407 124.228 122.820 0.002 0.000 2.561 326 A HA 0.374 4.712 4.320 0.030 0.000 0.234 326 A C 0.436 178.021 177.584 0.003 0.000 1.055 326 A CA 0.028 52.071 52.037 0.011 0.000 0.756 326 A CB -0.385 18.634 19.000 0.031 0.000 0.986 326 A HN 0.827 nan 8.150 nan 0.000 0.505 327 L N 3.773 124.997 121.223 0.002 0.000 2.461 327 L HA 0.140 4.497 4.340 0.030 0.000 0.272 327 L C -0.676 176.207 176.870 0.022 0.000 1.197 327 L CA -1.199 53.630 54.840 -0.018 0.000 0.836 327 L CB 0.577 42.634 42.059 -0.004 0.000 1.105 327 L HN 0.665 nan 8.230 nan 0.000 0.477 328 P HA -0.055 nan 4.420 nan 0.000 0.217 328 P C -0.014 177.460 177.300 0.289 0.000 1.151 328 P CA 0.957 64.127 63.100 0.117 0.000 0.828 328 P CB 0.398 32.014 31.700 -0.141 0.000 0.788 329 V N 0.739 120.804 119.914 0.251 0.000 2.525 329 V HA 0.249 4.387 4.120 0.030 0.000 0.299 329 V C 0.428 176.642 176.094 0.199 0.000 1.034 329 V CA -0.683 61.786 62.300 0.282 0.000 0.863 329 V CB 1.609 33.687 31.823 0.425 0.000 0.999 329 V HN 0.138 nan 8.190 nan 0.000 0.423 330 T N 1.865 116.511 114.554 0.154 0.000 2.874 330 T HA 0.591 4.959 4.350 0.030 0.000 0.281 330 T C 1.425 176.204 174.700 0.132 0.000 0.994 330 T CA 0.206 62.379 62.100 0.121 0.000 1.015 330 T CB 1.773 70.697 68.868 0.093 0.000 1.028 330 T HN 0.842 nan 8.240 nan 0.000 0.523 331 A N 0.440 123.327 122.820 0.112 0.000 1.883 331 A HA -0.123 4.214 4.320 0.030 0.000 0.217 331 A C 2.292 179.937 177.584 0.102 0.000 1.186 331 A CA 2.129 54.233 52.037 0.111 0.000 0.624 331 A CB -1.311 17.744 19.000 0.093 0.000 0.822 331 A HN 1.077 nan 8.150 nan 0.000 0.444 332 E N -0.099 120.152 120.200 0.084 0.000 2.070 332 E HA -0.274 4.094 4.350 0.030 0.000 0.197 332 E C 1.889 178.532 176.600 0.072 0.000 1.004 332 E CA 1.718 58.161 56.400 0.072 0.000 0.805 332 E CB -0.228 29.509 29.700 0.060 0.000 0.744 332 E HN 0.741 nan 8.360 nan 0.000 0.451 333 E N -0.379 119.868 120.200 0.079 0.000 2.058 333 E HA -0.179 4.189 4.350 0.030 0.000 0.194 333 E C 2.084 178.715 176.600 0.052 0.000 0.997 333 E CA 0.980 57.417 56.400 0.061 0.000 0.801 333 E CB -0.375 29.369 29.700 0.074 0.000 0.746 333 E HN 0.487 nan 8.360 nan 0.000 0.450 334 G N 1.278 110.152 108.800 0.124 0.000 2.476 334 G HA2 -0.279 3.699 3.960 0.030 0.000 0.218 334 G HA3 -0.279 3.699 3.960 0.030 0.000 0.218 334 G C 1.597 176.577 174.900 0.133 0.000 1.164 334 G CA 1.004 46.217 45.100 0.188 0.000 0.768 334 G HN 0.142 nan 8.290 nan 0.000 0.560 335 I N 0.931 121.564 120.570 0.104 0.000 2.226 335 I HA -0.180 4.007 4.170 0.030 0.000 0.245 335 I C 2.504 178.654 176.117 0.054 0.000 1.100 335 I CA 0.895 62.245 61.300 0.083 0.000 1.374 335 I CB -0.246 37.799 38.000 0.075 0.000 1.057 335 I HN 0.056 nan 8.210 nan 0.000 0.413 336 N N 0.475 119.198 118.700 0.039 0.000 2.223 336 N HA -0.124 4.634 4.740 0.030 0.000 0.185 336 N C 1.906 177.416 175.510 -0.000 0.000 1.016 336 N CA 1.095 54.157 53.050 0.020 0.000 0.863 336 N CB -0.339 38.160 38.487 0.021 0.000 0.983 336 N HN 0.178 nan 8.380 nan 0.000 0.429 337 V N 1.627 121.534 119.914 -0.012 0.000 2.358 337 V HA -0.161 3.977 4.120 0.030 0.000 0.246 337 V C 2.209 178.288 176.094 -0.025 0.000 1.047 337 V CA 0.983 63.258 62.300 -0.042 0.000 1.035 337 V CB -0.297 31.476 31.823 -0.084 0.000 0.658 337 V HN 0.203 nan 8.190 nan 0.000 0.452 338 I N 0.037 120.622 120.570 0.025 0.000 2.252 338 I HA -0.173 4.014 4.170 0.030 0.000 0.245 338 I C 2.626 178.742 176.117 -0.002 0.000 1.102 338 I CA 1.473 62.795 61.300 0.037 0.000 1.385 338 I CB -1.405 36.657 38.000 0.104 0.000 1.064 338 I HN 0.331 nan 8.210 nan 0.000 0.414 339 R N 0.502 121.004 120.500 0.004 0.000 2.119 339 R HA -0.198 4.160 4.340 0.030 0.000 0.246 339 R C 2.198 178.477 176.300 -0.036 0.000 1.146 339 R CA 1.348 57.443 56.100 -0.009 0.000 0.962 339 R CB -0.302 29.997 30.300 -0.001 0.000 0.863 339 R HN 0.303 nan 8.270 nan 0.000 0.442 340 I N 0.784 121.325 120.570 -0.049 0.000 2.202 340 I HA -0.226 3.962 4.170 0.030 0.000 0.242 340 I C 2.443 178.495 176.117 -0.107 0.000 1.091 340 I CA 1.314 62.574 61.300 -0.067 0.000 1.368 340 I CB -0.834 37.130 38.000 -0.060 0.000 1.058 340 I HN 0.140 nan 8.210 nan 0.000 0.410 341 I N 0.793 121.265 120.570 -0.162 0.000 2.208 341 I HA -0.291 3.897 4.170 0.030 0.000 0.245 341 I C 2.465 178.460 176.117 -0.203 0.000 1.097 341 I CA 1.421 62.555 61.300 -0.277 0.000 1.363 341 I CB -0.268 37.441 38.000 -0.486 0.000 1.051 341 I HN 0.277 nan 8.210 nan 0.000 0.413 342 E N 0.571 120.703 120.200 -0.114 0.000 2.107 342 E HA -0.164 4.204 4.350 0.030 0.000 0.191 342 E C 2.332 178.905 176.600 -0.046 0.000 0.982 342 E CA 1.099 57.465 56.400 -0.056 0.000 0.809 342 E CB -0.142 29.553 29.700 -0.010 0.000 0.756 342 E HN 0.523 nan 8.360 nan 0.000 0.459 343 A N 1.579 124.370 122.820 -0.048 0.000 1.898 343 A HA -0.055 4.283 4.320 0.030 0.000 0.216 343 A C 2.398 179.962 177.584 -0.033 0.000 1.181 343 A CA 1.478 53.495 52.037 -0.035 0.000 0.620 343 A CB -0.511 18.467 19.000 -0.035 0.000 0.819 343 A HN 0.276 nan 8.150 nan 0.000 0.442 344 A N -0.439 122.350 122.820 -0.052 0.000 1.902 344 A HA -0.144 4.194 4.320 0.030 0.000 0.217 344 A C 2.248 179.816 177.584 -0.027 0.000 1.181 344 A CA 1.901 53.915 52.037 -0.038 0.000 0.623 344 A CB -0.537 18.418 19.000 -0.074 0.000 0.818 344 A HN 0.532 nan 8.150 nan 0.000 0.443 345 M N -1.320 118.249 119.600 -0.051 0.000 2.132 345 M HA -0.122 4.375 4.480 0.030 0.000 0.263 345 M C 2.191 178.490 176.300 -0.002 0.000 1.065 345 M CA 1.631 56.915 55.300 -0.026 0.000 1.122 345 M CB -0.263 32.317 32.600 -0.034 0.000 1.365 345 M HN 0.519 nan 8.290 nan 0.000 0.411 346 E N -0.416 119.780 120.200 -0.006 0.000 2.106 346 E HA -0.173 4.195 4.350 0.030 0.000 0.192 346 E C 2.072 178.675 176.600 0.006 0.000 0.984 346 E CA 1.209 57.610 56.400 0.002 0.000 0.806 346 E CB 0.077 29.776 29.700 -0.002 0.000 0.750 346 E HN 0.361 nan 8.360 nan 0.000 0.458 347 S N -0.007 115.697 115.700 0.006 0.000 2.359 347 S HA -0.190 4.297 4.470 0.030 0.000 0.224 347 S C 2.111 176.726 174.600 0.025 0.000 1.035 347 S CA 1.884 60.093 58.200 0.015 0.000 1.018 347 S CB -0.315 62.897 63.200 0.019 0.000 0.876 347 S HN 0.244 nan 8.310 nan 0.000 0.448 348 S N 0.110 115.830 115.700 0.033 0.000 2.402 348 S HA -0.025 4.463 4.470 0.030 0.000 0.229 348 S C 1.905 176.524 174.600 0.033 0.000 1.021 348 S CA 1.529 59.755 58.200 0.044 0.000 0.974 348 S CB -0.352 62.886 63.200 0.063 0.000 0.800 348 S HN 0.622 nan 8.310 nan 0.000 0.484 349 K N 0.221 120.635 120.400 0.024 0.000 2.044 349 K HA 0.040 4.378 4.320 0.030 0.000 0.204 349 K C 1.690 178.298 176.600 0.014 0.000 1.049 349 K CA 1.179 57.477 56.287 0.019 0.000 0.945 349 K CB -0.016 32.493 32.500 0.016 0.000 0.724 349 K HN 0.184 nan 8.250 nan 0.000 0.440 350 E N 0.925 121.133 120.200 0.012 0.000 2.435 350 E HA -0.040 4.328 4.350 0.030 0.000 0.195 350 E C -0.185 176.420 176.600 0.009 0.000 1.029 350 E CA 0.345 56.750 56.400 0.009 0.000 0.865 350 E CB 0.331 30.035 29.700 0.007 0.000 0.833 350 E HN 0.168 nan 8.360 nan 0.000 0.510 351 K N 0.513 120.921 120.400 0.013 0.000 3.125 351 K HA -0.218 4.120 4.320 0.030 0.000 0.268 351 K C 0.132 176.739 176.600 0.011 0.000 1.078 351 K CA 0.727 57.022 56.287 0.013 0.000 0.775 351 K CB -1.864 30.641 32.500 0.009 0.000 1.253 351 K HN 0.460 nan 8.250 nan 0.000 0.486 352 R N -2.596 117.911 120.500 0.012 0.000 2.781 352 R HA 0.475 4.833 4.340 0.030 0.000 0.269 352 R C -0.816 175.490 176.300 0.010 0.000 1.025 352 R CA -0.980 55.125 56.100 0.009 0.000 0.914 352 R CB 0.647 30.950 30.300 0.005 0.000 1.236 352 R HN -0.140 nan 8.270 nan 0.000 0.465 353 T N 2.248 116.806 114.554 0.008 0.000 2.834 353 T HA 0.240 4.607 4.350 0.030 0.000 0.298 353 T C 0.257 174.955 174.700 -0.002 0.000 0.966 353 T CA -0.130 61.972 62.100 0.004 0.000 1.141 353 T CB 0.182 69.052 68.868 0.003 0.000 0.905 353 T HN 0.236 nan 8.240 nan 0.000 0.535 354 I N 4.829 125.395 120.570 -0.006 0.000 2.304 354 I HA 0.219 4.407 4.170 0.030 0.000 0.291 354 I C 0.322 176.427 176.117 -0.021 0.000 1.018 354 I CA -0.825 60.468 61.300 -0.012 0.000 1.260 354 I CB 0.984 38.977 38.000 -0.012 0.000 1.390 354 I HN 0.445 nan 8.210 nan 0.000 0.475 355 M N 6.981 126.569 119.600 -0.019 0.000 2.239 355 M HA 0.248 4.746 4.480 0.030 0.000 0.348 355 M C -0.049 176.234 176.300 -0.028 0.000 1.239 355 M CA -0.132 55.152 55.300 -0.026 0.000 1.114 355 M CB 0.019 32.607 32.600 -0.019 0.000 1.641 355 M HN 0.277 nan 8.290 nan 0.000 0.453 356 L N 1.960 123.160 121.223 -0.037 0.000 2.312 356 L HA 0.378 4.736 4.340 0.030 0.000 0.281 356 L C 0.634 177.490 176.870 -0.023 0.000 1.070 356 L CA -0.206 54.615 54.840 -0.033 0.000 0.805 356 L CB 0.896 42.928 42.059 -0.046 0.000 1.174 356 L HN 0.680 nan 8.230 nan 0.000 0.434 357 E N 0.000 120.191 120.200 -0.014 0.000 2.725 357 E HA 0.000 4.368 4.350 0.030 0.000 0.291 357 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 357 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440