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 1u1e_1_E DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRHFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.013 0.000 0.988 3 K CA 0.000 56.282 56.287 -0.007 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 S N 0.849 116.531 115.700 -0.030 0.000 2.548 4 S HA 0.411 4.881 4.470 0.000 0.000 0.276 4 S C -0.795 173.761 174.600 -0.072 0.000 1.129 4 S CA -0.466 57.707 58.200 -0.046 0.000 0.931 4 S CB 1.512 64.676 63.200 -0.059 0.000 1.068 4 S HN 0.114 nan 8.310 nan 0.000 0.480 5 D N 1.692 122.041 120.400 -0.085 0.000 2.354 5 D HA 0.144 4.784 4.640 0.000 0.000 0.209 5 D C 0.789 176.966 176.300 -0.205 0.000 1.015 5 D CA 0.827 54.754 54.000 -0.121 0.000 0.867 5 D CB 0.508 41.254 40.800 -0.090 0.000 0.933 5 D HN 0.454 nan 8.370 nan 0.000 0.520 6 V N -3.076 116.723 119.914 -0.192 0.000 3.074 6 V HA 0.434 4.554 4.120 0.000 0.000 0.314 6 V C 0.866 176.836 176.094 -0.207 0.000 1.117 6 V CA -0.943 61.202 62.300 -0.258 0.000 1.014 6 V CB 1.344 33.089 31.823 -0.130 0.000 1.057 6 V HN -0.146 nan 8.190 nan 0.000 0.438 7 F N -0.331 119.558 119.950 -0.103 0.000 2.325 7 F HA 0.027 4.554 4.527 0.000 0.000 0.299 7 F C 2.020 177.536 175.800 -0.473 0.000 1.090 7 F CA 1.943 59.776 58.000 -0.279 0.000 1.392 7 F CB 0.118 38.930 39.000 -0.313 0.000 1.053 7 F HN 0.723 nan 8.300 nan 0.000 0.521 8 H N -1.979 117.129 119.070 0.063 0.000 2.735 8 H HA 0.197 4.753 4.556 0.000 0.000 0.250 8 H C 1.864 177.173 175.328 -0.032 0.000 0.948 8 H CA 0.199 56.247 56.048 -0.001 0.000 1.137 8 H CB -0.002 29.705 29.762 -0.093 0.000 1.440 8 H HN -0.012 nan 8.280 nan 0.000 0.444 9 L N 0.003 121.233 121.223 0.013 0.000 2.217 9 L HA 0.121 4.461 4.340 0.000 0.000 0.211 9 L C 1.021 178.001 176.870 0.182 0.000 1.107 9 L CA 0.876 55.749 54.840 0.054 0.000 0.783 9 L CB -0.269 41.775 42.059 -0.024 0.000 0.919 9 L HN 0.577 nan 8.230 nan 0.000 0.442 10 G N 1.195 110.035 108.800 0.065 0.000 2.256 10 G HA2 -0.255 3.705 3.960 0.000 0.000 0.272 10 G HA3 -0.255 3.705 3.960 0.000 0.000 0.272 10 G C -0.284 174.672 174.900 0.092 0.000 1.076 10 G CA -0.013 45.128 45.100 0.068 0.000 0.882 10 G HN 0.243 nan 8.290 nan 0.000 0.497 11 L N -0.086 121.157 121.223 0.033 0.000 2.370 11 L HA 0.827 5.167 4.340 0.000 0.000 0.266 11 L C 0.747 177.609 176.870 -0.013 0.000 1.002 11 L CA -0.668 54.182 54.840 0.018 0.000 0.818 11 L CB 2.374 44.446 42.059 0.021 0.000 1.325 11 L HN 0.340 nan 8.230 nan 0.000 0.418 12 T N -2.997 111.548 114.554 -0.015 0.000 2.948 12 T HA 0.309 4.659 4.350 0.000 0.000 0.285 12 T C 0.687 175.372 174.700 -0.024 0.000 1.019 12 T CA -0.776 61.308 62.100 -0.026 0.000 1.013 12 T CB 2.079 70.933 68.868 -0.024 0.000 1.117 12 T HN 0.630 nan 8.240 nan 0.000 0.533 13 K N 0.427 120.811 120.400 -0.027 0.000 2.097 13 K HA -0.153 4.167 4.320 0.000 0.000 0.206 13 K C 2.181 178.768 176.600 -0.021 0.000 1.049 13 K CA 1.432 57.705 56.287 -0.024 0.000 0.933 13 K CB -0.260 32.225 32.500 -0.025 0.000 0.717 13 K HN 0.653 nan 8.250 nan 0.000 0.442 14 N N 0.549 119.236 118.700 -0.021 0.000 2.166 14 N HA -0.177 4.563 4.740 0.000 0.000 0.186 14 N C 0.871 176.368 175.510 -0.021 0.000 1.019 14 N CA 1.410 54.447 53.050 -0.020 0.000 0.856 14 N CB -0.090 38.386 38.487 -0.020 0.000 0.993 14 N HN 0.257 nan 8.380 nan 0.000 0.426 15 D N 0.774 121.161 120.400 -0.021 0.000 2.149 15 D HA -0.141 4.499 4.640 0.000 0.000 0.198 15 D C 1.874 178.161 176.300 -0.022 0.000 0.990 15 D CA 0.673 54.659 54.000 -0.024 0.000 0.839 15 D CB -0.092 40.697 40.800 -0.019 0.000 0.948 15 D HN 0.267 nan 8.370 nan 0.000 0.460 16 L N 0.249 121.461 121.223 -0.019 0.000 2.313 16 L HA -0.007 4.333 4.340 0.000 0.000 0.214 16 L C 1.008 177.866 176.870 -0.019 0.000 1.119 16 L CA 0.746 55.575 54.840 -0.018 0.000 0.809 16 L CB -0.273 41.773 42.059 -0.022 0.000 0.933 16 L HN 0.032 nan 8.230 nan 0.000 0.449 17 Q N -0.517 119.271 119.800 -0.020 0.000 2.481 17 Q HA -0.277 4.063 4.340 0.000 0.000 0.272 17 Q C 1.004 176.993 176.000 -0.018 0.000 1.157 17 Q CA 0.427 56.219 55.803 -0.018 0.000 0.935 17 Q CB -1.939 26.789 28.738 -0.017 0.000 1.338 17 Q HN 0.661 nan 8.270 nan 0.000 0.494 18 G N -1.945 106.843 108.800 -0.021 0.000 2.132 18 G HA2 -0.214 3.746 3.960 0.000 0.000 0.234 18 G HA3 -0.214 3.746 3.960 0.000 0.000 0.234 18 G C 0.187 175.070 174.900 -0.028 0.000 0.989 18 G CA 0.232 45.319 45.100 -0.022 0.000 0.676 18 G HN 1.025 nan 8.290 nan 0.000 0.522 19 A N 0.193 122.993 122.820 -0.033 0.000 2.477 19 A HA 0.673 4.993 4.320 0.000 0.000 0.246 19 A C 1.450 178.995 177.584 -0.065 0.000 1.078 19 A CA 1.556 53.566 52.037 -0.045 0.000 0.770 19 A CB 0.345 19.319 19.000 -0.043 0.000 1.011 19 A HN 1.594 nan 8.150 nan 0.000 0.494 20 T N 0.179 114.686 114.554 -0.079 0.000 3.004 20 T HA 0.380 4.730 4.350 0.000 0.000 0.266 20 T C 0.116 174.716 174.700 -0.167 0.000 0.986 20 T CA 0.037 62.074 62.100 -0.104 0.000 0.902 20 T CB -0.371 68.456 68.868 -0.067 0.000 1.118 20 T HN 0.432 nan 8.240 nan 0.000 0.522 21 L N 1.715 122.844 121.223 -0.157 0.000 2.365 21 L HA 0.851 5.191 4.340 0.000 0.000 0.273 21 L C -1.265 175.484 176.870 -0.200 0.000 1.000 21 L CA -0.901 53.824 54.840 -0.190 0.000 0.819 21 L CB 1.886 43.880 42.059 -0.109 0.000 1.284 21 L HN 0.253 nan 8.230 nan 0.000 0.418 22 A N 5.481 128.136 122.820 -0.275 0.000 2.374 22 A HA 0.685 5.005 4.320 0.000 0.000 0.305 22 A C -1.055 176.492 177.584 -0.062 0.000 1.053 22 A CA -0.484 51.451 52.037 -0.171 0.000 0.726 22 A CB 1.032 19.898 19.000 -0.223 0.000 1.229 22 A HN 0.631 nan 8.150 nan 0.000 0.431 23 I N 2.499 123.068 120.570 -0.001 0.000 2.371 23 I HA 0.359 4.529 4.170 0.000 0.000 0.290 23 I C -0.068 176.092 176.117 0.072 0.000 1.028 23 I CA -0.455 60.865 61.300 0.034 0.000 1.345 23 I CB 1.680 39.692 38.000 0.019 0.000 1.407 23 I HN 0.451 nan 8.210 nan 0.000 0.501 24 V N 5.858 125.832 119.914 0.100 0.000 2.289 24 V HA 0.526 4.646 4.120 0.000 0.000 0.272 24 V C -2.534 173.610 176.094 0.084 0.000 1.026 24 V CA -1.900 60.474 62.300 0.122 0.000 0.807 24 V CB 0.407 32.343 31.823 0.189 0.000 1.044 24 V HN 0.458 nan 8.190 nan 0.000 0.443 25 P HA 0.335 nan 4.420 nan 0.000 0.276 25 P C 0.930 178.256 177.300 0.043 0.000 1.252 25 P CA 0.189 63.313 63.100 0.041 0.000 0.802 25 P CB 1.908 33.620 31.700 0.019 0.000 1.035 26 G N -0.199 108.616 108.800 0.025 0.000 2.426 26 G HA2 -0.070 3.890 3.960 0.000 0.000 0.214 26 G HA3 -0.070 3.890 3.960 0.000 0.000 0.214 26 G C 0.309 175.206 174.900 -0.005 0.000 1.156 26 G CA 0.384 45.492 45.100 0.014 0.000 0.802 26 G HN 0.481 nan 8.290 nan 0.000 0.534 27 D N 0.820 121.214 120.400 -0.010 0.000 2.325 27 D HA 0.213 4.853 4.640 0.000 0.000 0.251 27 D C -1.056 175.232 176.300 -0.019 0.000 1.196 27 D CA -2.364 51.621 54.000 -0.024 0.000 0.866 27 D CB 2.015 42.798 40.800 -0.029 0.000 1.101 27 D HN 0.016 nan 8.370 nan 0.000 0.476 28 P HA -0.128 nan 4.420 nan 0.000 0.219 28 P C 0.383 177.672 177.300 -0.018 0.000 1.146 28 P CA 0.838 63.936 63.100 -0.004 0.000 0.808 28 P CB 0.511 32.203 31.700 -0.012 0.000 0.779 29 D N -0.948 119.430 120.400 -0.036 0.000 2.347 29 D HA -0.034 4.606 4.640 0.000 0.000 0.213 29 D C 1.997 178.247 176.300 -0.084 0.000 0.985 29 D CA 0.442 54.409 54.000 -0.055 0.000 0.879 29 D CB -0.356 40.416 40.800 -0.046 0.000 0.919 29 D HN 0.192 nan 8.370 nan 0.000 0.526 30 R N 0.417 120.875 120.500 -0.070 0.000 2.240 30 R HA 0.003 4.343 4.340 0.000 0.000 0.203 30 R C 1.769 177.998 176.300 -0.118 0.000 1.011 30 R CA 0.166 56.219 56.100 -0.079 0.000 1.007 30 R CB 0.233 30.507 30.300 -0.044 0.000 0.911 30 R HN -0.027 nan 8.270 nan 0.000 0.468 31 V N 0.698 120.534 119.914 -0.131 0.000 2.261 31 V HA -0.247 3.873 4.120 0.000 0.000 0.246 31 V C 2.182 178.022 176.094 -0.423 0.000 1.047 31 V CA 2.093 64.290 62.300 -0.172 0.000 1.015 31 V CB -0.473 31.312 31.823 -0.062 0.000 0.642 31 V HN 0.418 nan 8.190 nan 0.000 0.446 32 E N 0.146 119.944 120.200 -0.670 0.000 2.110 32 E HA -0.236 4.115 4.350 0.000 0.000 0.193 32 E C 2.282 178.546 176.600 -0.560 0.000 0.988 32 E CA 1.185 56.960 56.400 -1.042 0.000 0.804 32 E CB 0.003 29.149 29.700 -0.923 0.000 0.745 32 E HN 0.554 nan 8.360 nan 0.000 0.458 33 K N 0.124 120.326 120.400 -0.331 0.000 2.057 33 K HA -0.149 4.171 4.320 0.000 0.000 0.207 33 K C 2.231 178.735 176.600 -0.160 0.000 1.049 33 K CA 1.219 57.385 56.287 -0.201 0.000 0.931 33 K CB -0.166 32.254 32.500 -0.135 0.000 0.714 33 K HN 0.266 nan 8.250 nan 0.000 0.440 34 I N 1.164 121.643 120.570 -0.153 0.000 2.233 34 I HA -0.216 3.954 4.170 0.000 0.000 0.243 34 I C 2.539 178.603 176.117 -0.089 0.000 1.093 34 I CA 1.000 62.242 61.300 -0.096 0.000 1.380 34 I CB -0.367 37.594 38.000 -0.064 0.000 1.067 34 I HN 0.086 nan 8.210 nan 0.000 0.413 35 A N 0.647 123.391 122.820 -0.127 0.000 2.019 35 A HA -0.125 4.195 4.320 0.000 0.000 0.219 35 A C 2.445 180.004 177.584 -0.041 0.000 1.164 35 A CA 1.680 53.688 52.037 -0.048 0.000 0.644 35 A CB -0.725 18.280 19.000 0.009 0.000 0.805 35 A HN 0.440 nan 8.150 nan 0.000 0.449 36 A N -0.628 122.120 122.820 -0.120 0.000 2.067 36 A HA 0.117 4.437 4.320 0.000 0.000 0.219 36 A C 1.923 179.484 177.584 -0.039 0.000 1.158 36 A CA 0.994 52.986 52.037 -0.075 0.000 0.661 36 A CB -0.401 18.529 19.000 -0.117 0.000 0.801 36 A HN 0.466 nan 8.150 nan 0.000 0.452 37 L N -1.240 119.957 121.223 -0.043 0.000 2.552 37 L HA 0.089 4.429 4.340 0.000 0.000 0.227 37 L C 1.007 177.868 176.870 -0.015 0.000 1.146 37 L CA 0.213 55.034 54.840 -0.031 0.000 0.858 37 L CB -0.237 41.799 42.059 -0.038 0.000 0.969 37 L HN 0.458 nan 8.230 nan 0.000 0.451 38 M N -1.652 117.946 119.600 -0.002 0.000 2.872 38 M HA 0.272 4.752 4.480 0.000 0.000 0.290 38 M C -0.510 175.804 176.300 0.023 0.000 1.180 38 M CA -0.765 54.541 55.300 0.010 0.000 0.839 38 M CB 1.183 33.794 32.600 0.017 0.000 1.667 38 M HN -0.179 nan 8.290 nan 0.000 0.512 39 D N 1.196 121.611 120.400 0.024 0.000 2.264 39 D HA 0.160 4.800 4.640 0.000 0.000 0.249 39 D C -0.568 175.758 176.300 0.043 0.000 1.070 39 D CA -0.009 54.007 54.000 0.028 0.000 0.912 39 D CB 0.869 41.679 40.800 0.017 0.000 1.193 39 D HN 0.425 nan 8.370 nan 0.000 0.427 40 K N 0.568 120.996 120.400 0.045 0.000 4.040 40 K HA -0.138 4.182 4.320 0.000 0.000 0.279 40 K C -2.380 174.271 176.600 0.086 0.000 0.890 40 K CA 0.018 56.336 56.287 0.052 0.000 0.782 40 K CB -0.997 31.521 32.500 0.029 0.000 1.613 40 K HN 0.323 nan 8.250 nan 0.000 0.440 41 P HA 0.214 nan 4.420 nan 0.000 0.281 41 P C -0.453 176.989 177.300 0.237 0.000 1.252 41 P CA -0.250 63.022 63.100 0.286 0.000 0.778 41 P CB 1.388 33.306 31.700 0.363 0.000 0.895 42 V N 3.708 123.668 119.914 0.078 0.000 2.733 42 V HA 0.247 4.367 4.120 0.000 0.000 0.306 42 V C 0.202 175.742 176.094 -0.923 0.000 1.084 42 V CA -0.948 61.141 62.300 -0.352 0.000 0.905 42 V CB 2.233 33.944 31.823 -0.186 0.000 1.010 42 V HN 0.486 nan 8.190 nan 0.000 0.424 43 K N 4.033 123.488 120.400 -1.575 0.000 2.368 43 K HA 0.366 4.686 4.320 0.000 0.000 0.282 43 K C 0.233 176.419 176.600 -0.691 0.000 1.035 43 K CA 0.176 55.464 56.287 -1.665 0.000 0.973 43 K CB 0.673 32.468 32.500 -1.175 0.000 0.957 43 K HN 0.645 nan 8.250 nan 0.000 0.474 44 L N 2.449 123.393 121.223 -0.466 0.000 2.347 44 L HA 0.395 4.735 4.340 0.000 0.000 0.196 44 L C 0.383 177.184 176.870 -0.116 0.000 1.072 44 L CA 0.284 55.003 54.840 -0.201 0.000 0.817 44 L CB 0.244 42.247 42.059 -0.093 0.000 1.029 44 L HN 0.831 nan 8.230 nan 0.000 0.478 45 A N -1.199 121.579 122.820 -0.071 0.000 2.601 45 A HA 0.607 4.927 4.320 0.000 0.000 0.291 45 A C -1.219 176.345 177.584 -0.034 0.000 1.075 45 A CA -0.271 51.742 52.037 -0.040 0.000 0.671 45 A CB 1.755 20.808 19.000 0.089 0.000 1.277 45 A HN -0.123 nan 8.150 nan 0.000 0.417 46 S N 0.059 115.636 115.700 -0.205 0.000 2.750 46 S HA 0.661 5.131 4.470 0.000 0.000 0.276 46 S C -1.703 172.675 174.600 -0.370 0.000 1.165 46 S CA -0.274 57.844 58.200 -0.136 0.000 1.047 46 S CB 0.231 63.401 63.200 -0.050 0.000 1.056 46 S HN 0.773 nan 8.310 nan 0.000 0.481 47 H N 2.721 121.897 119.070 0.175 0.000 2.782 47 H HA 0.618 5.174 4.556 0.000 0.000 0.347 47 H C 0.411 175.866 175.328 0.212 0.000 1.038 47 H CA -0.724 55.435 56.048 0.186 0.000 1.255 47 H CB 1.269 31.157 29.762 0.210 0.000 1.623 47 H HN 0.733 nan 8.280 nan 0.000 0.525 48 R N 0.682 121.311 120.500 0.216 0.000 3.835 48 R HA -0.234 4.106 4.340 0.000 0.000 0.455 48 R C 0.957 177.199 176.300 -0.097 0.000 0.241 48 R CA 1.750 57.882 56.100 0.053 0.000 1.439 48 R CB -0.683 29.656 30.300 0.065 0.000 0.987 48 R HN 0.845 nan 8.270 nan 0.000 0.570 49 E N 2.054 122.023 120.200 -0.386 0.000 2.476 49 E HA 0.012 4.362 4.350 0.000 0.000 0.191 49 E C -0.154 176.198 176.600 -0.414 0.000 1.064 49 E CA 0.618 56.764 56.400 -0.424 0.000 0.866 49 E CB 0.081 29.488 29.700 -0.490 0.000 0.952 49 E HN 0.353 nan 8.360 nan 0.000 0.492 50 F N 1.726 121.731 119.950 0.092 0.000 2.313 50 F HA 0.301 4.828 4.527 0.000 0.000 0.369 50 F C 0.159 176.024 175.800 0.108 0.000 1.109 50 F CA -0.704 57.360 58.000 0.106 0.000 1.132 50 F CB 1.428 40.510 39.000 0.138 0.000 1.291 50 F HN -0.311 nan 8.300 nan 0.000 0.496 51 T N 1.896 116.593 114.554 0.238 0.000 2.771 51 T HA 0.426 4.776 4.350 0.000 0.000 0.281 51 T C -0.040 174.817 174.700 0.261 0.000 0.982 51 T CA -0.535 61.696 62.100 0.217 0.000 0.978 51 T CB 1.211 70.184 68.868 0.175 0.000 0.930 51 T HN 0.381 nan 8.240 nan 0.000 0.447 52 T N 3.363 118.074 114.554 0.262 0.000 2.807 52 T HA 0.517 4.867 4.350 0.000 0.000 0.279 52 T C -1.129 173.748 174.700 0.295 0.000 0.993 52 T CA -0.621 61.628 62.100 0.247 0.000 0.970 52 T CB 0.820 69.781 68.868 0.155 0.000 0.950 52 T HN 0.470 nan 8.240 nan 0.000 0.441 53 W N 1.728 123.045 121.300 0.028 0.000 2.844 53 W HA 0.644 5.304 4.660 0.000 0.000 0.340 53 W C 0.064 176.588 176.519 0.008 0.000 1.093 53 W CA -1.048 56.306 57.345 0.015 0.000 1.212 53 W CB 1.435 30.901 29.460 0.011 0.000 1.422 53 W HN 0.377 nan 8.180 nan 0.000 0.515 54 R N 1.823 122.416 120.500 0.155 0.000 2.589 54 R HA 0.878 5.218 4.340 0.000 0.000 0.293 54 R C -0.670 175.705 176.300 0.125 0.000 0.963 54 R CA -0.333 55.825 56.100 0.096 0.000 0.905 54 R CB 1.467 31.777 30.300 0.016 0.000 1.144 54 R HN 0.641 nan 8.270 nan 0.000 0.459 55 A N 2.675 125.553 122.820 0.097 0.000 2.533 55 A HA 0.497 4.817 4.320 0.000 0.000 0.293 55 A C -1.549 176.061 177.584 0.043 0.000 1.228 55 A CA -0.689 51.399 52.037 0.086 0.000 0.689 55 A CB 1.724 20.787 19.000 0.105 0.000 1.303 55 A HN 0.711 nan 8.150 nan 0.000 0.444 56 E N -0.741 119.480 120.200 0.034 0.000 2.238 56 E HA 0.603 4.953 4.350 0.000 0.000 0.267 56 E C -2.179 174.427 176.600 0.011 0.000 0.887 56 E CA -0.596 55.814 56.400 0.017 0.000 0.769 56 E CB 1.948 31.656 29.700 0.014 0.000 1.187 56 E HN 0.442 nan 8.360 nan 0.000 0.416 57 L N 4.292 125.516 121.223 0.002 0.000 2.446 57 L HA 0.317 4.657 4.340 0.000 0.000 0.268 57 L C -1.165 175.702 176.870 -0.006 0.000 0.975 57 L CA -0.040 54.798 54.840 -0.003 0.000 0.848 57 L CB 1.327 43.382 42.059 -0.006 0.000 1.225 57 L HN 0.655 nan 8.230 nan 0.000 0.410 58 D N 4.379 124.776 120.400 -0.005 0.000 2.751 58 D HA -0.205 4.435 4.640 0.000 0.000 0.233 58 D C 1.103 177.399 176.300 -0.005 0.000 1.149 58 D CA 1.574 55.570 54.000 -0.006 0.000 0.682 58 D CB -0.835 39.960 40.800 -0.008 0.000 1.068 58 D HN 1.204 nan 8.370 nan 0.000 0.429 59 G N -0.747 108.050 108.800 -0.003 0.000 2.176 59 G HA2 -0.353 3.607 3.960 0.000 0.000 0.253 59 G HA3 -0.353 3.607 3.960 0.000 0.000 0.253 59 G C 0.266 175.163 174.900 -0.005 0.000 0.979 59 G CA 0.676 45.773 45.100 -0.003 0.000 0.641 59 G HN 0.448 nan 8.290 nan 0.000 0.530 60 K N 1.562 121.958 120.400 -0.006 0.000 2.244 60 K HA 0.546 4.866 4.320 0.000 0.000 0.260 60 K C -2.396 174.199 176.600 -0.008 0.000 0.951 60 K CA -2.192 54.090 56.287 -0.009 0.000 0.826 60 K CB 2.476 34.969 32.500 -0.013 0.000 1.108 60 K HN -0.001 nan 8.250 nan 0.000 0.433 61 P HA 0.020 nan 4.420 nan 0.000 0.267 61 P C -0.796 176.496 177.300 -0.013 0.000 1.205 61 P CA -0.187 62.908 63.100 -0.008 0.000 0.765 61 P CB 0.807 32.501 31.700 -0.011 0.000 0.828 62 V N 4.897 124.809 119.914 -0.004 0.000 2.789 62 V HA 0.355 4.475 4.120 0.000 0.000 0.311 62 V C 0.272 176.372 176.094 0.009 0.000 1.073 62 V CA -0.826 61.467 62.300 -0.010 0.000 0.921 62 V CB 2.448 34.267 31.823 -0.008 0.000 1.009 62 V HN 0.400 nan 8.190 nan 0.000 0.426 63 I N 3.819 124.385 120.570 -0.007 0.000 2.428 63 I HA 0.500 4.670 4.170 0.000 0.000 0.296 63 I C -0.247 175.896 176.117 0.044 0.000 0.985 63 I CA -0.447 60.867 61.300 0.023 0.000 1.260 63 I CB 1.898 39.895 38.000 -0.004 0.000 1.389 63 I HN 0.282 nan 8.210 nan 0.000 0.484 64 V N 5.396 125.369 119.914 0.098 0.000 2.444 64 V HA 0.398 4.518 4.120 0.000 0.000 0.294 64 V C -0.448 175.730 176.094 0.141 0.000 1.022 64 V CA -0.504 61.857 62.300 0.101 0.000 0.850 64 V CB 2.006 33.882 31.823 0.089 0.000 0.992 64 V HN 0.894 nan 8.190 nan 0.000 0.426 65 C N 5.136 124.515 119.300 0.132 0.000 2.551 65 C HA 0.712 5.172 4.460 0.000 0.000 0.332 65 C C 0.518 175.612 174.990 0.174 0.000 1.139 65 C CA -0.398 58.722 59.018 0.169 0.000 1.328 65 C CB 1.086 28.928 27.740 0.170 0.000 1.903 65 C HN 1.038 nan 8.230 nan 0.000 0.459 66 S N 3.440 119.251 115.700 0.186 0.000 2.565 66 S HA 0.366 4.836 4.470 0.000 0.000 0.276 66 S C 0.941 175.683 174.600 0.237 0.000 1.326 66 S CA 0.410 58.702 58.200 0.154 0.000 1.045 66 S CB 1.362 64.617 63.200 0.093 0.000 0.918 66 S HN 1.037 nan 8.310 nan 0.000 0.505 67 T N -0.614 114.038 114.554 0.163 0.000 3.023 67 T HA 0.521 4.871 4.350 0.000 0.000 0.249 67 T C 1.222 175.957 174.700 0.059 0.000 1.050 67 T CA 0.342 62.563 62.100 0.200 0.000 1.088 67 T CB -0.954 67.991 68.868 0.129 0.000 0.946 67 T HN 1.974 nan 8.240 nan 0.000 0.480 68 G N 1.392 110.173 108.800 -0.032 0.000 2.796 68 G HA2 -0.096 3.864 3.960 0.000 0.000 0.571 68 G HA3 -0.096 3.864 3.960 0.000 0.000 0.571 68 G C -0.646 174.230 174.900 -0.041 0.000 1.370 68 G CA -0.550 44.493 45.100 -0.095 0.000 0.856 68 G HN 0.642 nan 8.290 nan 0.000 0.538 69 I N 2.160 122.700 120.570 -0.050 0.000 2.416 69 I HA 0.518 4.688 4.170 0.000 0.000 0.288 69 I C 1.127 177.236 176.117 -0.013 0.000 1.051 69 I CA 1.272 62.557 61.300 -0.026 0.000 1.375 69 I CB 0.669 38.647 38.000 -0.036 0.000 1.407 69 I HN 2.021 nan 8.210 nan 0.000 0.516 70 G N 3.901 112.702 108.800 0.003 0.000 2.629 70 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 70 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 70 G C 0.531 175.437 174.900 0.009 0.000 1.232 70 G CA -0.480 44.624 45.100 0.006 0.000 0.803 70 G HN 0.922 nan 8.290 nan 0.000 0.638 71 G N 0.348 109.151 108.800 0.005 0.000 2.440 71 G HA2 0.066 4.026 3.960 0.000 0.000 0.218 71 G HA3 0.066 4.026 3.960 0.000 0.000 0.218 71 G C 0.144 175.050 174.900 0.010 0.000 1.154 71 G CA 2.127 47.230 45.100 0.003 0.000 0.767 71 G HN 0.690 nan 8.290 nan 0.000 0.552 72 P HA -0.135 nan 4.420 nan 0.000 0.214 72 P C 2.444 179.772 177.300 0.047 0.000 1.163 72 P CA 2.460 65.563 63.100 0.005 0.000 0.889 72 P CB -0.252 31.444 31.700 -0.008 0.000 0.790 73 S N -2.181 113.561 115.700 0.069 0.000 2.428 73 S HA -0.094 4.376 4.470 0.000 0.000 0.230 73 S C 1.918 176.662 174.600 0.239 0.000 1.014 73 S CA 1.603 59.913 58.200 0.183 0.000 0.957 73 S CB -1.888 61.359 63.200 0.078 0.000 0.784 73 S HN 0.096 nan 8.310 nan 0.000 0.499 74 T N 3.199 117.824 114.554 0.118 0.000 2.708 74 T HA -0.127 4.223 4.350 0.000 0.000 0.266 74 T C 2.361 177.070 174.700 0.015 0.000 1.037 74 T CA 1.909 64.052 62.100 0.072 0.000 1.146 74 T CB -0.751 68.126 68.868 0.014 0.000 0.865 74 T HN 0.785 nan 8.240 nan 0.000 0.435 75 S N 1.288 117.000 115.700 0.020 0.000 2.382 75 S HA -0.064 4.406 4.470 0.000 0.000 0.228 75 S C 2.075 176.695 174.600 0.033 0.000 1.027 75 S CA 0.910 59.129 58.200 0.032 0.000 0.991 75 S CB -0.786 62.520 63.200 0.177 0.000 0.823 75 S HN 0.501 nan 8.310 nan 0.000 0.469 76 I N 2.180 122.758 120.570 0.013 0.000 2.163 76 I HA -0.097 4.073 4.170 0.000 0.000 0.240 76 I C 3.125 179.150 176.117 -0.152 0.000 1.081 76 I CA 1.126 62.378 61.300 -0.081 0.000 1.353 76 I CB -0.706 37.169 38.000 -0.208 0.000 1.054 76 I HN 0.431 nan 8.210 nan 0.000 0.407 77 A N 0.380 123.107 122.820 -0.156 0.000 1.883 77 A HA -0.163 4.157 4.320 0.000 0.000 0.217 77 A C 2.416 179.987 177.584 -0.021 0.000 1.186 77 A CA 1.912 53.861 52.037 -0.146 0.000 0.624 77 A CB -1.021 18.021 19.000 0.070 0.000 0.822 77 A HN 0.244 nan 8.150 nan 0.000 0.444 78 V N 0.205 120.078 119.914 -0.068 0.000 2.358 78 V HA -0.233 3.887 4.120 0.000 0.000 0.246 78 V C 2.621 178.651 176.094 -0.107 0.000 1.047 78 V CA 2.422 64.588 62.300 -0.223 0.000 1.035 78 V CB -0.739 30.734 31.823 -0.584 0.000 0.658 78 V HN 0.785 nan 8.190 nan 0.000 0.452 79 E N 0.981 121.140 120.200 -0.068 0.000 2.051 79 E HA -0.243 4.107 4.350 0.000 0.000 0.192 79 E C 2.059 178.684 176.600 0.041 0.000 0.991 79 E CA 1.948 58.355 56.400 0.011 0.000 0.799 79 E CB -0.295 29.447 29.700 0.071 0.000 0.748 79 E HN 0.672 nan 8.360 nan 0.000 0.449 80 E N -0.208 120.003 120.200 0.020 0.000 2.152 80 E HA -0.060 4.290 4.350 0.000 0.000 0.192 80 E C 2.200 178.821 176.600 0.034 0.000 0.983 80 E CA 0.734 57.137 56.400 0.006 0.000 0.818 80 E CB -0.059 29.622 29.700 -0.032 0.000 0.758 80 E HN 0.308 nan 8.360 nan 0.000 0.467 81 L N 0.543 121.824 121.223 0.097 0.000 2.093 81 L HA -0.147 4.194 4.340 0.000 0.000 0.208 81 L C 2.548 179.515 176.870 0.163 0.000 1.085 81 L CA 0.902 55.831 54.840 0.147 0.000 0.755 81 L CB -0.366 41.863 42.059 0.284 0.000 0.904 81 L HN 0.143 nan 8.230 nan 0.000 0.435 82 A N -0.654 122.315 122.820 0.248 0.000 1.933 82 A HA -0.250 4.070 4.320 0.000 0.000 0.218 82 A C 2.204 179.839 177.584 0.086 0.000 1.175 82 A CA 1.452 53.609 52.037 0.200 0.000 0.628 82 A CB -0.429 18.683 19.000 0.187 0.000 0.814 82 A HN 0.452 nan 8.150 nan 0.000 0.444 83 Q N -0.750 119.083 119.800 0.054 0.000 2.170 83 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 83 Q C 1.668 177.667 176.000 -0.002 0.000 0.976 83 Q CA 1.222 57.032 55.803 0.012 0.000 0.858 83 Q CB -0.210 28.516 28.738 -0.020 0.000 0.907 83 Q HN 0.691 nan 8.270 nan 0.000 0.433 84 L N -1.672 119.553 121.223 0.003 0.000 2.558 84 L HA 0.142 4.482 4.340 0.000 0.000 0.225 84 L C 1.150 178.013 176.870 -0.011 0.000 1.128 84 L CA 0.547 55.381 54.840 -0.010 0.000 0.868 84 L CB 0.410 42.463 42.059 -0.010 0.000 1.006 84 L HN 0.389 nan 8.230 nan 0.000 0.454 85 G N -0.481 108.318 108.800 -0.002 0.000 2.227 85 G HA2 -0.151 3.809 3.960 0.000 0.000 0.168 85 G HA3 -0.151 3.809 3.960 0.000 0.000 0.168 85 G C 0.145 175.021 174.900 -0.039 0.000 1.006 85 G CA -0.762 44.329 45.100 -0.014 0.000 0.684 85 G HN 0.028 nan 8.290 nan 0.000 0.489 86 I N 1.339 121.872 120.570 -0.061 0.000 2.496 86 I HA 0.348 4.518 4.170 0.000 0.000 0.285 86 I C 1.295 177.322 176.117 -0.150 0.000 1.080 86 I CA 0.093 61.268 61.300 -0.208 0.000 1.404 86 I CB 1.046 38.791 38.000 -0.427 0.000 1.403 86 I HN 0.103 nan 8.210 nan 0.000 0.539 87 R N 2.925 123.318 120.500 -0.179 0.000 2.394 87 R HA 0.182 4.522 4.340 0.000 0.000 0.220 87 R C -0.140 176.146 176.300 -0.024 0.000 0.887 87 R CA 0.265 56.350 56.100 -0.025 0.000 1.034 87 R CB 0.515 30.812 30.300 -0.004 0.000 1.179 87 R HN 0.522 nan 8.270 nan 0.000 0.561 88 T N 1.466 115.888 114.554 -0.219 0.000 2.812 88 T HA 0.562 4.912 4.350 0.000 0.000 0.282 88 T C -0.978 173.530 174.700 -0.321 0.000 0.990 88 T CA -0.286 61.739 62.100 -0.126 0.000 0.960 88 T CB 1.151 69.973 68.868 -0.077 0.000 0.948 88 T HN -0.155 nan 8.240 nan 0.000 0.438 89 F N 2.708 122.656 119.950 -0.003 0.000 2.477 89 F HA 0.537 5.064 4.527 0.000 0.000 0.335 89 F C -0.227 175.572 175.800 -0.003 0.000 1.130 89 F CA -1.022 56.976 58.000 -0.003 0.000 0.948 89 F CB 1.296 40.290 39.000 -0.010 0.000 1.154 89 F HN 0.230 nan 8.300 nan 0.000 0.439 90 L N 4.487 125.789 121.223 0.132 0.000 2.294 90 L HA 0.507 4.847 4.340 0.000 0.000 0.283 90 L C -0.025 176.895 176.870 0.083 0.000 1.015 90 L CA -0.635 54.255 54.840 0.083 0.000 0.831 90 L CB 1.636 43.715 42.059 0.034 0.000 1.217 90 L HN 0.571 nan 8.230 nan 0.000 0.420 91 R N 4.162 124.708 120.500 0.075 0.000 2.265 91 R HA 0.455 4.795 4.340 0.000 0.000 0.314 91 R C -0.891 175.432 176.300 0.038 0.000 1.053 91 R CA -0.409 55.726 56.100 0.059 0.000 0.931 91 R CB 1.129 31.459 30.300 0.049 0.000 1.024 91 R HN 0.479 nan 8.270 nan 0.000 0.457 92 I N 4.244 124.834 120.570 0.034 0.000 2.406 92 I HA 0.570 4.740 4.170 0.000 0.000 0.290 92 I C -0.625 175.506 176.117 0.023 0.000 0.999 92 I CA -0.019 61.295 61.300 0.024 0.000 1.124 92 I CB 1.411 39.421 38.000 0.017 0.000 1.289 92 I HN 0.858 nan 8.210 nan 0.000 0.441 93 G N 4.782 113.595 108.800 0.022 0.000 2.921 93 G HA2 0.632 4.592 3.960 0.000 0.000 0.291 93 G HA3 0.632 4.592 3.960 0.000 0.000 0.291 93 G C -0.967 173.947 174.900 0.022 0.000 1.370 93 G CA -0.371 44.742 45.100 0.021 0.000 0.847 93 G HN 0.601 nan 8.290 nan 0.000 0.532 94 T N -2.635 111.934 114.554 0.025 0.000 2.943 94 T HA 0.737 5.087 4.350 0.000 0.000 0.284 94 T C -0.268 174.455 174.700 0.039 0.000 1.015 94 T CA -0.577 61.542 62.100 0.030 0.000 1.042 94 T CB 1.992 70.879 68.868 0.032 0.000 1.055 94 T HN 0.850 nan 8.240 nan 0.000 0.500 95 T N -0.453 114.122 114.554 0.036 0.000 2.853 95 T HA 0.637 4.987 4.350 0.000 0.000 0.311 95 T C -0.728 173.989 174.700 0.028 0.000 1.307 95 T CA -0.484 61.636 62.100 0.034 0.000 1.019 95 T CB 1.354 70.231 68.868 0.016 0.000 1.264 95 T HN 1.147 nan 8.240 nan 0.000 0.497 96 G N 1.664 110.482 108.800 0.030 0.000 2.437 96 G HA2 0.656 4.616 3.960 0.000 0.000 0.315 96 G HA3 0.656 4.616 3.960 0.000 0.000 0.315 96 G C -0.055 174.847 174.900 0.004 0.000 1.210 96 G CA -0.220 44.892 45.100 0.019 0.000 0.943 96 G HN 0.969 nan 8.290 nan 0.000 0.471 97 A N 2.189 124.987 122.820 -0.035 0.000 2.371 97 A HA 0.558 4.878 4.320 0.000 0.000 0.257 97 A C 1.090 178.627 177.584 -0.078 0.000 1.089 97 A CA -0.434 51.549 52.037 -0.089 0.000 0.794 97 A CB 0.273 19.193 19.000 -0.133 0.000 1.029 97 A HN 1.248 nan 8.150 nan 0.000 0.488 98 I N -2.072 118.428 120.570 -0.117 0.000 4.154 98 I HA 0.232 4.402 4.170 0.000 0.000 0.334 98 I C -0.058 176.011 176.117 -0.080 0.000 1.371 98 I CA -0.300 60.954 61.300 -0.077 0.000 1.110 98 I CB 0.166 38.106 38.000 -0.100 0.000 1.085 98 I HN 0.336 nan 8.210 nan 0.000 0.398 99 Q N 2.050 121.760 119.800 -0.150 0.000 2.256 99 Q HA 0.368 4.708 4.340 0.000 0.000 0.257 99 Q C -1.930 173.959 176.000 -0.184 0.000 0.936 99 Q CA -1.909 53.798 55.803 -0.160 0.000 0.903 99 Q CB 1.854 30.419 28.738 -0.290 0.000 1.263 99 Q HN -0.019 nan 8.270 nan 0.000 0.440 100 P HA -0.151 nan 4.420 nan 0.000 0.220 100 P C 0.700 177.984 177.300 -0.027 0.000 1.148 100 P CA 1.458 64.544 63.100 -0.023 0.000 0.803 100 P CB 0.092 31.815 31.700 0.038 0.000 0.782 101 H N -2.339 116.696 119.070 -0.057 0.000 2.548 101 H HA 0.200 4.756 4.556 0.000 0.000 0.268 101 H C 0.535 175.810 175.328 -0.089 0.000 0.975 101 H CA -0.133 55.888 56.048 -0.045 0.000 1.195 101 H CB -0.927 28.822 29.762 -0.021 0.000 1.397 101 H HN 0.057 nan 8.280 nan 0.000 0.572 102 I N 2.106 122.334 120.570 -0.570 0.000 2.325 102 I HA 0.153 4.323 4.170 0.000 0.000 0.291 102 I C -0.397 175.607 176.117 -0.189 0.000 1.019 102 I CA -0.306 60.696 61.300 -0.497 0.000 1.302 102 I CB 1.168 38.749 38.000 -0.698 0.000 1.401 102 I HN 0.317 nan 8.210 nan 0.000 0.485 103 N N 3.985 122.650 118.700 -0.059 0.000 2.477 103 N HA 0.420 5.160 4.740 0.000 0.000 0.284 103 N C -0.861 174.633 175.510 -0.025 0.000 1.182 103 N CA -0.838 52.196 53.050 -0.027 0.000 0.949 103 N CB 1.648 40.139 38.487 0.005 0.000 1.204 103 N HN 0.205 nan 8.380 nan 0.000 0.526 104 V N 1.138 121.037 119.914 -0.024 0.000 2.599 104 V HA 0.223 4.343 4.120 0.000 0.000 0.300 104 V C 1.395 177.470 176.094 -0.031 0.000 1.034 104 V CA 1.388 63.674 62.300 -0.023 0.000 1.115 104 V CB 0.053 31.866 31.823 -0.017 0.000 0.934 104 V HN 1.079 nan 8.190 nan 0.000 0.485 105 G N 3.670 112.447 108.800 -0.039 0.000 2.232 105 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 105 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 105 G C -0.057 174.792 174.900 -0.084 0.000 0.996 105 G CA -0.018 45.035 45.100 -0.079 0.000 0.626 105 G HN 0.669 nan 8.290 nan 0.000 0.509 106 D N 0.027 120.413 120.400 -0.022 0.000 2.382 106 D HA 0.458 5.098 4.640 0.000 0.000 0.240 106 D C 0.349 176.673 176.300 0.041 0.000 1.146 106 D CA 0.114 54.132 54.000 0.030 0.000 0.897 106 D CB 1.985 42.868 40.800 0.138 0.000 1.197 106 D HN 0.382 nan 8.370 nan 0.000 0.432 107 V N 2.515 122.464 119.914 0.058 0.000 2.435 107 V HA 0.437 4.557 4.120 0.000 0.000 0.290 107 V C -0.870 175.270 176.094 0.078 0.000 1.030 107 V CA -0.582 61.754 62.300 0.060 0.000 0.881 107 V CB 0.939 32.801 31.823 0.064 0.000 0.983 107 V HN 0.326 nan 8.190 nan 0.000 0.445 108 L N 6.928 128.189 121.223 0.062 0.000 2.333 108 L HA 0.637 4.977 4.340 0.000 0.000 0.280 108 L C -0.768 176.123 176.870 0.035 0.000 1.004 108 L CA -0.884 53.994 54.840 0.063 0.000 0.820 108 L CB 1.929 44.012 42.059 0.040 0.000 1.247 108 L HN 0.328 nan 8.230 nan 0.000 0.416 109 V N 1.631 121.564 119.914 0.033 0.000 2.370 109 V HA 0.320 4.440 4.120 0.000 0.000 0.283 109 V C 0.258 176.360 176.094 0.013 0.000 1.023 109 V CA -0.387 61.923 62.300 0.015 0.000 0.857 109 V CB 1.698 33.523 31.823 0.003 0.000 0.985 109 V HN 0.740 nan 8.190 nan 0.000 0.443 110 T N 3.521 118.078 114.554 0.006 0.000 2.743 110 T HA 0.212 4.562 4.350 0.000 0.000 0.293 110 T C 1.334 176.036 174.700 0.004 0.000 0.945 110 T CA 0.115 62.215 62.100 0.000 0.000 1.030 110 T CB 1.236 70.100 68.868 -0.007 0.000 0.912 110 T HN 0.958 nan 8.240 nan 0.000 0.483 111 T N 0.948 115.506 114.554 0.007 0.000 2.851 111 T HA 0.443 4.793 4.350 0.000 0.000 0.262 111 T C 0.769 175.475 174.700 0.010 0.000 1.043 111 T CA 0.291 62.401 62.100 0.016 0.000 1.140 111 T CB 0.142 69.024 68.868 0.023 0.000 0.872 111 T HN 0.754 nan 8.240 nan 0.000 0.446 112 A N -0.081 122.736 122.820 -0.005 0.000 2.601 112 A HA 0.677 4.997 4.320 0.000 0.000 0.291 112 A C -1.067 176.497 177.584 -0.035 0.000 1.075 112 A CA -0.836 51.193 52.037 -0.014 0.000 0.671 112 A CB 1.298 20.287 19.000 -0.018 0.000 1.277 112 A HN 0.189 nan 8.150 nan 0.000 0.417 113 S N -0.262 115.415 115.700 -0.038 0.000 2.513 113 S HA 0.593 5.063 4.470 0.000 0.000 0.299 113 S C -0.378 174.167 174.600 -0.092 0.000 1.087 113 S CA -0.537 57.623 58.200 -0.068 0.000 1.012 113 S CB 1.685 64.857 63.200 -0.046 0.000 1.044 113 S HN 0.899 nan 8.310 nan 0.000 0.485 114 V N 3.352 123.159 119.914 -0.178 0.000 2.521 114 V HA 0.186 4.306 4.120 0.000 0.000 0.286 114 V C 0.573 176.584 176.094 -0.139 0.000 1.034 114 V CA 0.011 62.164 62.300 -0.245 0.000 1.045 114 V CB -0.059 31.406 31.823 -0.597 0.000 0.974 114 V HN 0.697 nan 8.190 nan 0.000 0.480 115 R N 5.353 125.825 120.500 -0.046 0.000 2.608 115 R HA 0.341 4.681 4.340 0.000 0.000 0.277 115 R C -0.056 176.297 176.300 0.088 0.000 1.341 115 R CA -0.137 55.982 56.100 0.032 0.000 1.199 115 R CB 0.074 30.415 30.300 0.069 0.000 1.156 115 R HN 0.670 nan 8.270 nan 0.000 0.558 116 L N 2.284 123.568 121.223 0.101 0.000 2.912 116 L HA 0.170 4.510 4.340 0.000 0.000 0.240 116 L C 0.195 177.168 176.870 0.172 0.000 1.262 116 L CA -0.296 54.680 54.840 0.227 0.000 1.058 116 L CB -0.665 41.582 42.059 0.313 0.000 1.383 116 L HN 0.508 nan 8.230 nan 0.000 0.512 117 D N -1.288 119.183 120.400 0.119 0.000 2.497 117 D HA 0.312 4.952 4.640 0.000 0.000 0.243 117 D C 0.669 177.019 176.300 0.084 0.000 1.039 117 D CA -0.362 53.687 54.000 0.082 0.000 1.052 117 D CB 2.052 42.883 40.800 0.051 0.000 1.344 117 D HN -0.057 nan 8.370 nan 0.000 0.553 118 G N -0.808 108.022 108.800 0.048 0.000 2.651 118 G HA2 0.195 4.155 3.960 0.000 0.000 0.207 118 G HA3 0.195 4.155 3.960 0.000 0.000 0.207 118 G C 1.334 176.218 174.900 -0.027 0.000 1.131 118 G CA 0.632 45.757 45.100 0.041 0.000 0.816 118 G HN 0.618 nan 8.290 nan 0.000 0.534 119 A N 1.735 124.495 122.820 -0.101 0.000 1.972 119 A HA -0.023 4.297 4.320 0.000 0.000 0.219 119 A C 2.685 180.342 177.584 0.122 0.000 1.169 119 A CA 2.446 54.384 52.037 -0.165 0.000 0.635 119 A CB -0.701 18.267 19.000 -0.054 0.000 0.810 119 A HN 0.727 nan 8.150 nan 0.000 0.446 120 S N 0.350 116.141 115.700 0.152 0.000 2.383 120 S HA -0.144 4.326 4.470 0.000 0.000 0.229 120 S C 1.762 176.513 174.600 0.252 0.000 1.030 120 S CA 1.536 59.866 58.200 0.217 0.000 1.002 120 S CB -0.824 62.455 63.200 0.132 0.000 0.829 120 S HN 0.468 nan 8.310 nan 0.000 0.467 121 L N 0.795 122.149 121.223 0.219 0.000 2.353 121 L HA -0.037 4.303 4.340 0.000 0.000 0.220 121 L C 2.386 179.369 176.870 0.188 0.000 1.133 121 L CA 1.220 56.179 54.840 0.199 0.000 0.798 121 L CB -0.783 41.391 42.059 0.191 0.000 0.922 121 L HN 0.510 nan 8.230 nan 0.000 0.445 122 H N -1.821 117.224 119.070 -0.042 0.000 2.547 122 H HA 0.021 4.577 4.556 0.000 0.000 0.266 122 H C 1.281 176.306 175.328 -0.506 0.000 0.988 122 H CA 0.533 56.420 56.048 -0.267 0.000 1.147 122 H CB 0.399 29.948 29.762 -0.356 0.000 1.365 122 H HN 0.351 nan 8.280 nan 0.000 0.589 123 F N -0.308 119.672 119.950 0.049 0.000 2.667 123 F HA 0.432 4.959 4.527 0.000 0.000 0.288 123 F C 0.804 176.524 175.800 -0.134 0.000 1.086 123 F CA -0.022 57.949 58.000 -0.049 0.000 1.297 123 F CB 1.096 40.054 39.000 -0.071 0.000 1.059 123 F HN -0.040 nan 8.300 nan 0.000 0.624 124 A N 0.457 123.311 122.820 0.057 0.000 2.566 124 A HA 0.608 4.928 4.320 0.000 0.000 0.297 124 A C -2.818 174.793 177.584 0.047 0.000 1.059 124 A CA -1.395 50.602 52.037 -0.068 0.000 0.691 124 A CB 0.644 19.425 19.000 -0.364 0.000 1.282 124 A HN -0.181 nan 8.150 nan 0.000 0.401 125 P HA 0.104 nan 4.420 nan 0.000 0.270 125 P C 0.900 178.284 177.300 0.141 0.000 1.223 125 P CA -0.277 62.877 63.100 0.090 0.000 0.785 125 P CB 0.666 32.414 31.700 0.079 0.000 0.923 126 L N 1.806 123.099 121.223 0.118 0.000 2.129 126 L HA -0.213 4.127 4.340 0.000 0.000 0.212 126 L C 2.285 179.234 176.870 0.132 0.000 1.087 126 L CA 1.897 56.811 54.840 0.124 0.000 0.757 126 L CB -1.217 40.901 42.059 0.100 0.000 0.896 126 L HN 0.476 nan 8.230 nan 0.000 0.434 127 E N -1.172 119.105 120.200 0.128 0.000 2.268 127 E HA -0.247 4.103 4.350 0.000 0.000 0.195 127 E C 0.829 177.504 176.600 0.124 0.000 0.995 127 E CA 0.101 56.565 56.400 0.108 0.000 0.836 127 E CB -0.734 29.019 29.700 0.088 0.000 0.763 127 E HN 0.404 nan 8.360 nan 0.000 0.491 128 F N 4.415 124.389 119.950 0.039 0.000 2.495 128 F HA 0.171 4.698 4.527 0.000 0.000 0.365 128 F C -1.954 173.865 175.800 0.032 0.000 1.090 128 F CA -2.470 55.551 58.000 0.037 0.000 1.235 128 F CB 0.622 39.649 39.000 0.045 0.000 1.119 128 F HN -0.143 nan 8.300 nan 0.000 0.562 129 P HA 0.126 nan 4.420 nan 0.000 0.276 129 P C -1.125 176.161 177.300 -0.023 0.000 1.235 129 P CA -0.341 62.651 63.100 -0.179 0.000 0.772 129 P CB 1.157 32.693 31.700 -0.274 0.000 0.871 130 A N 4.150 127.006 122.820 0.059 0.000 3.048 130 A HA 0.232 4.552 4.320 0.000 0.000 0.264 130 A C 0.334 177.938 177.584 0.034 0.000 1.796 130 A CA -0.294 51.794 52.037 0.085 0.000 1.445 130 A CB -0.976 18.058 19.000 0.058 0.000 1.074 130 A HN 0.474 nan 8.150 nan 0.000 0.621 131 V N 1.561 121.491 119.914 0.027 0.000 2.539 131 V HA 0.680 4.800 4.120 0.000 0.000 0.292 131 V C 0.652 176.770 176.094 0.040 0.000 1.045 131 V CA -0.186 62.121 62.300 0.011 0.000 0.945 131 V CB 1.367 33.173 31.823 -0.029 0.000 0.993 131 V HN 0.866 nan 8.190 nan 0.000 0.464 132 A N 4.225 127.067 122.820 0.037 0.000 2.332 132 A HA 0.403 4.723 4.320 0.000 0.000 0.258 132 A C 0.032 177.657 177.584 0.069 0.000 1.087 132 A CA -0.279 51.786 52.037 0.046 0.000 0.802 132 A CB 0.206 19.225 19.000 0.031 0.000 1.042 132 A HN 1.024 nan 8.150 nan 0.000 0.489 133 D N 0.168 120.612 120.400 0.074 0.000 2.424 133 D HA 0.100 4.740 4.640 0.000 0.000 0.244 133 D C 0.723 177.091 176.300 0.113 0.000 1.134 133 D CA 0.050 54.110 54.000 0.101 0.000 0.881 133 D CB 0.151 41.004 40.800 0.088 0.000 1.191 133 D HN 0.408 nan 8.370 nan 0.000 0.445 134 F N 2.948 122.907 119.950 0.015 0.000 2.134 134 F HA -0.123 4.404 4.527 0.000 0.000 0.299 134 F C 1.815 177.622 175.800 0.011 0.000 1.097 134 F CA 1.439 59.445 58.000 0.010 0.000 1.264 134 F CB 0.117 39.121 39.000 0.007 0.000 1.001 134 F HN 0.533 nan 8.300 nan 0.000 0.479 135 E N -0.604 119.585 120.200 -0.020 0.000 2.106 135 E HA -0.203 4.147 4.350 0.000 0.000 0.192 135 E C 2.317 178.837 176.600 -0.133 0.000 0.984 135 E CA 1.349 57.680 56.400 -0.115 0.000 0.806 135 E CB -0.378 29.340 29.700 0.031 0.000 0.750 135 E HN 0.455 nan 8.360 nan 0.000 0.458 136 C N 0.248 119.509 119.300 -0.065 0.000 2.446 136 C HA -0.076 4.384 4.460 0.000 0.000 0.277 136 C C 2.838 177.780 174.990 -0.081 0.000 1.275 136 C CA 0.989 59.978 59.018 -0.048 0.000 1.727 136 C CB -0.816 26.925 27.740 0.003 0.000 2.010 136 C HN 0.497 nan 8.230 nan 0.000 0.486 137 T N 0.602 115.093 114.554 -0.105 0.000 2.746 137 T HA -0.158 4.192 4.350 0.000 0.000 0.267 137 T C 1.811 176.406 174.700 -0.175 0.000 1.039 137 T CA 2.135 64.168 62.100 -0.112 0.000 1.142 137 T CB -0.530 68.288 68.868 -0.084 0.000 0.866 137 T HN 0.577 nan 8.240 nan 0.000 0.444 138 T N 2.097 116.458 114.554 -0.322 0.000 2.684 138 T HA -0.088 4.262 4.350 0.000 0.000 0.267 138 T C 2.399 176.992 174.700 -0.180 0.000 1.036 138 T CA 1.316 63.220 62.100 -0.327 0.000 1.148 138 T CB -0.616 67.933 68.868 -0.533 0.000 0.863 138 T HN 0.443 nan 8.240 nan 0.000 0.436 139 A N 0.863 123.594 122.820 -0.148 0.000 1.933 139 A HA 0.006 4.326 4.320 0.000 0.000 0.218 139 A C 2.305 179.849 177.584 -0.067 0.000 1.175 139 A CA 1.237 53.220 52.037 -0.090 0.000 0.628 139 A CB -0.790 18.168 19.000 -0.070 0.000 0.814 139 A HN 0.478 nan 8.150 nan 0.000 0.444 140 L N -0.864 120.320 121.223 -0.065 0.000 2.044 140 L HA -0.125 4.215 4.340 0.000 0.000 0.205 140 L C 2.527 179.372 176.870 -0.041 0.000 1.075 140 L CA 0.918 55.733 54.840 -0.043 0.000 0.747 140 L CB -0.488 41.553 42.059 -0.031 0.000 0.903 140 L HN 0.229 nan 8.230 nan 0.000 0.435 141 V N -0.185 119.697 119.914 -0.054 0.000 2.343 141 V HA -0.286 3.834 4.120 0.000 0.000 0.247 141 V C 2.369 178.437 176.094 -0.045 0.000 1.051 141 V CA 1.830 64.101 62.300 -0.047 0.000 1.036 141 V CB -0.442 31.347 31.823 -0.057 0.000 0.654 141 V HN 0.449 nan 8.190 nan 0.000 0.451 142 E N -0.048 120.120 120.200 -0.054 0.000 2.106 142 E HA -0.149 4.201 4.350 0.000 0.000 0.192 142 E C 2.315 178.893 176.600 -0.037 0.000 0.984 142 E CA 1.181 57.554 56.400 -0.045 0.000 0.806 142 E CB -0.281 29.388 29.700 -0.052 0.000 0.750 142 E HN 0.603 nan 8.360 nan 0.000 0.458 143 A N 1.313 124.111 122.820 -0.038 0.000 1.930 143 A HA -0.065 4.255 4.320 0.000 0.000 0.217 143 A C 2.347 179.913 177.584 -0.029 0.000 1.175 143 A CA 1.508 53.524 52.037 -0.034 0.000 0.627 143 A CB -0.479 18.501 19.000 -0.033 0.000 0.815 143 A HN 0.288 nan 8.150 nan 0.000 0.443 144 A N -0.262 122.545 122.820 -0.022 0.000 1.930 144 A HA -0.127 4.193 4.320 0.000 0.000 0.217 144 A C 2.073 179.651 177.584 -0.010 0.000 1.175 144 A CA 2.143 54.174 52.037 -0.009 0.000 0.627 144 A CB -0.360 18.637 19.000 -0.004 0.000 0.815 144 A HN 0.446 nan 8.150 nan 0.000 0.443 145 K N -0.384 120.005 120.400 -0.019 0.000 2.217 145 K HA 0.012 4.332 4.320 0.000 0.000 0.202 145 K C 2.209 178.799 176.600 -0.017 0.000 1.051 145 K CA 1.295 57.571 56.287 -0.018 0.000 0.952 145 K CB -0.260 32.227 32.500 -0.022 0.000 0.736 145 K HN 0.334 nan 8.250 nan 0.000 0.453 146 S N 0.076 115.763 115.700 -0.022 0.000 2.383 146 S HA -0.075 4.395 4.470 0.000 0.000 0.227 146 S C 1.687 176.271 174.600 -0.028 0.000 1.026 146 S CA 1.330 59.515 58.200 -0.024 0.000 0.981 146 S CB -0.263 62.920 63.200 -0.028 0.000 0.818 146 S HN 0.486 nan 8.310 nan 0.000 0.472 147 I N -1.783 118.765 120.570 -0.036 0.000 2.852 147 I HA 0.415 4.585 4.170 0.000 0.000 0.264 147 I C 0.972 177.073 176.117 -0.026 0.000 1.179 147 I CA 0.739 62.006 61.300 -0.055 0.000 1.480 147 I CB -0.280 37.653 38.000 -0.111 0.000 1.111 147 I HN 0.248 nan 8.210 nan 0.000 0.441 148 G N 1.207 110.011 108.800 0.006 0.000 2.842 148 G HA2 0.219 4.179 3.960 0.000 0.000 0.242 148 G HA3 0.219 4.179 3.960 0.000 0.000 0.242 148 G C -0.219 174.739 174.900 0.098 0.000 1.135 148 G CA -0.225 44.896 45.100 0.035 0.000 1.048 148 G HN 0.921 nan 8.290 nan 0.000 0.530 149 A N 0.229 123.104 122.820 0.093 0.000 2.384 149 A HA 0.945 5.265 4.320 0.000 0.000 0.312 149 A C 0.413 178.006 177.584 0.014 0.000 1.113 149 A CA -0.075 52.031 52.037 0.116 0.000 0.779 149 A CB 1.275 20.403 19.000 0.213 0.000 1.307 149 A HN 1.008 nan 8.150 nan 0.000 0.436 150 T N 2.642 117.183 114.554 -0.022 0.000 2.738 150 T HA 0.429 4.779 4.350 0.000 0.000 0.293 150 T C 0.019 174.635 174.700 -0.141 0.000 0.913 150 T CA 0.524 62.572 62.100 -0.085 0.000 1.103 150 T CB -0.244 68.594 68.868 -0.050 0.000 0.880 150 T HN 0.592 nan 8.240 nan 0.000 0.526 151 T N 4.577 118.991 114.554 -0.233 0.000 2.855 151 T HA 0.413 4.763 4.350 0.000 0.000 0.281 151 T C -0.457 173.992 174.700 -0.417 0.000 1.007 151 T CA -0.814 61.165 62.100 -0.202 0.000 1.009 151 T CB 0.912 69.727 68.868 -0.089 0.000 0.983 151 T HN 0.548 nan 8.240 nan 0.000 0.455 152 H N 0.861 119.940 119.070 0.016 0.000 2.589 152 H HA 0.545 5.101 4.556 0.000 0.000 0.351 152 H C -1.011 174.326 175.328 0.015 0.000 1.074 152 H CA -0.587 55.477 56.048 0.027 0.000 1.203 152 H CB 1.873 31.651 29.762 0.027 0.000 1.558 152 H HN 0.287 nan 8.280 nan 0.000 0.522 153 V N 1.978 121.965 119.914 0.122 0.000 2.495 153 V HA 0.747 4.867 4.120 0.000 0.000 0.298 153 V C 0.593 176.727 176.094 0.067 0.000 1.031 153 V CA -0.204 62.136 62.300 0.067 0.000 0.871 153 V CB 1.329 33.174 31.823 0.036 0.000 0.988 153 V HN 1.116 nan 8.190 nan 0.000 0.432 154 G N 2.984 111.809 108.800 0.042 0.000 2.404 154 G HA2 0.336 4.296 3.960 0.000 0.000 0.253 154 G HA3 0.336 4.296 3.960 0.000 0.000 0.253 154 G C -1.321 173.579 174.900 0.000 0.000 1.253 154 G CA -0.315 44.801 45.100 0.027 0.000 0.917 154 G HN 0.589 nan 8.290 nan 0.000 0.480 155 V N 0.858 120.762 119.914 -0.016 0.000 2.607 155 V HA 0.641 4.761 4.120 0.000 0.000 0.289 155 V C 0.328 176.369 176.094 -0.088 0.000 1.053 155 V CA -0.067 62.203 62.300 -0.051 0.000 0.996 155 V CB 1.298 33.088 31.823 -0.056 0.000 0.995 155 V HN 0.769 nan 8.190 nan 0.000 0.476 156 T N 3.425 117.914 114.554 -0.108 0.000 2.829 156 T HA 0.638 4.988 4.350 0.000 0.000 0.280 156 T C -0.038 174.539 174.700 -0.205 0.000 0.999 156 T CA -0.271 61.746 62.100 -0.138 0.000 0.983 156 T CB 1.612 70.432 68.868 -0.081 0.000 0.968 156 T HN 0.932 nan 8.240 nan 0.000 0.446 157 A N 2.382 125.029 122.820 -0.289 0.000 2.302 157 A HA 0.598 4.918 4.320 0.000 0.000 0.295 157 A C 0.394 177.931 177.584 -0.078 0.000 1.235 157 A CA -0.410 51.427 52.037 -0.334 0.000 0.876 157 A CB 0.298 18.940 19.000 -0.597 0.000 1.133 157 A HN 0.626 nan 8.150 nan 0.000 0.533 158 S N 2.153 117.815 115.700 -0.062 0.000 2.461 158 S HA 0.505 4.975 4.470 0.000 0.000 0.322 158 S C -0.104 174.515 174.600 0.031 0.000 1.063 158 S CA -0.328 57.874 58.200 0.003 0.000 1.120 158 S CB 0.322 63.515 63.200 -0.012 0.000 0.968 158 S HN 0.893 nan 8.310 nan 0.000 0.467 159 S N 3.165 118.885 115.700 0.034 0.000 2.475 159 S HA 0.347 4.817 4.470 0.000 0.000 0.298 159 S C 0.355 174.944 174.600 -0.020 0.000 1.119 159 S CA -0.622 57.576 58.200 -0.004 0.000 1.085 159 S CB 1.171 64.307 63.200 -0.106 0.000 1.028 159 S HN 0.700 nan 8.310 nan 0.000 0.489 160 D N 2.280 122.673 120.400 -0.011 0.000 2.378 160 D HA 0.174 4.814 4.640 0.000 0.000 0.227 160 D C 0.004 176.292 176.300 -0.021 0.000 1.012 160 D CA 0.874 54.872 54.000 -0.003 0.000 0.905 160 D CB 0.295 41.107 40.800 0.021 0.000 0.895 160 D HN 0.420 nan 8.370 nan 0.000 0.532 161 T N -1.320 113.192 114.554 -0.070 0.000 2.933 161 T HA 0.160 4.510 4.350 0.000 0.000 0.305 161 T C 0.037 174.678 174.700 -0.097 0.000 1.092 161 T CA -0.689 61.375 62.100 -0.060 0.000 1.008 161 T CB 0.974 69.772 68.868 -0.117 0.000 1.102 161 T HN -0.160 nan 8.240 nan 0.000 0.469 162 F N 2.136 121.971 119.950 -0.191 0.000 2.335 162 F HA 0.179 4.706 4.527 0.000 0.000 0.296 162 F C 0.833 176.325 175.800 -0.513 0.000 1.091 162 F CA 1.135 58.909 58.000 -0.376 0.000 1.399 162 F CB 0.121 38.839 39.000 -0.469 0.000 1.067 162 F HN 0.700 nan 8.300 nan 0.000 0.520 163 Y N 0.561 120.814 120.300 -0.078 0.000 2.344 163 Y HA 0.143 4.693 4.550 0.000 0.000 0.261 163 Y C -0.426 175.297 175.900 -0.294 0.000 1.080 163 Y CA 0.416 58.424 58.100 -0.153 0.000 1.151 163 Y CB -2.009 36.447 38.460 -0.007 0.000 1.059 163 Y HN -0.221 nan 8.280 nan 0.000 0.490 164 P HA -0.113 nan 4.420 nan 0.000 0.217 164 P C 1.462 178.503 177.300 -0.431 0.000 1.150 164 P CA 2.258 65.217 63.100 -0.235 0.000 0.832 164 P CB -0.246 31.369 31.700 -0.142 0.000 0.787 165 G N -0.278 108.143 108.800 -0.632 0.000 2.598 165 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 165 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 165 G C 1.334 175.837 174.900 -0.662 0.000 1.131 165 G CA 0.220 44.689 45.100 -1.051 0.000 0.785 165 G HN 0.371 nan 8.290 nan 0.000 0.539 166 Q N -0.479 118.893 119.800 -0.712 0.000 2.188 166 Q HA 0.193 4.533 4.340 0.000 0.000 0.212 166 Q C -0.062 175.599 176.000 -0.564 0.000 0.846 166 Q CA -0.307 54.804 55.803 -1.153 0.000 0.989 166 Q CB 0.502 28.442 28.738 -1.331 0.000 1.114 166 Q HN 0.501 nan 8.270 nan 0.000 0.488 167 E N 1.595 121.605 120.200 -0.317 0.000 2.269 167 E HA -0.228 4.122 4.350 0.000 0.000 0.223 167 E C -0.807 175.670 176.600 -0.204 0.000 1.244 167 E CA 0.270 56.550 56.400 -0.201 0.000 0.713 167 E CB -0.410 29.319 29.700 0.048 0.000 1.178 167 E HN 0.344 nan 8.360 nan 0.000 0.370 168 R N -0.007 120.341 120.500 -0.254 0.000 2.297 168 R HA 0.201 4.541 4.340 0.000 0.000 0.308 168 R C 0.350 176.555 176.300 -0.159 0.000 1.029 168 R CA -0.106 55.940 56.100 -0.091 0.000 0.929 168 R CB 0.496 30.795 30.300 -0.001 0.000 1.046 168 R HN 0.194 nan 8.270 nan 0.000 0.461 169 Y N 0.125 120.461 120.300 0.059 0.000 2.442 169 Y HA -0.009 4.541 4.550 0.000 0.000 0.250 169 Y C 0.728 176.657 175.900 0.048 0.000 1.113 169 Y CA -0.225 57.903 58.100 0.046 0.000 1.273 169 Y CB 0.538 39.014 38.460 0.028 0.000 1.138 169 Y HN 0.547 nan 8.280 nan 0.000 0.522 170 D N 1.433 121.952 120.400 0.198 0.000 2.767 170 D HA 0.025 4.665 4.640 0.000 0.000 0.231 170 D C 0.181 176.541 176.300 0.100 0.000 1.105 170 D CA 0.284 54.372 54.000 0.146 0.000 1.024 170 D CB -0.446 40.447 40.800 0.153 0.000 1.123 170 D HN 0.232 nan 8.370 nan 0.000 0.470 171 T N -3.845 110.738 114.554 0.048 0.000 2.831 171 T HA 0.214 4.564 4.350 0.000 0.000 0.287 171 T C 0.877 175.582 174.700 0.008 0.000 1.070 171 T CA -0.982 61.095 62.100 -0.038 0.000 1.010 171 T CB 1.162 69.980 68.868 -0.083 0.000 1.264 171 T HN 0.106 nan 8.240 nan 0.000 0.532 172 Y N 1.410 121.642 120.300 -0.113 0.000 2.128 172 Y HA -0.177 4.373 4.550 0.000 0.000 0.284 172 Y C 2.781 178.659 175.900 -0.037 0.000 1.154 172 Y CA 2.677 60.735 58.100 -0.071 0.000 1.149 172 Y CB -0.325 38.084 38.460 -0.085 0.000 0.976 172 Y HN 0.761 nan 8.280 nan 0.000 0.505 173 S N -0.979 114.622 115.700 -0.166 0.000 2.395 173 S HA 0.097 4.567 4.470 0.000 0.000 0.225 173 S C 1.890 176.422 174.600 -0.114 0.000 1.027 173 S CA 0.777 58.848 58.200 -0.216 0.000 0.965 173 S CB -0.644 62.517 63.200 -0.066 0.000 0.812 173 S HN 1.035 nan 8.310 nan 0.000 0.482 174 G N 1.975 110.757 108.800 -0.030 0.000 2.155 174 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 174 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 174 G C 0.021 175.008 174.900 0.145 0.000 0.983 174 G CA 0.402 45.539 45.100 0.062 0.000 0.676 174 G HN 1.034 nan 8.290 nan 0.000 0.528 175 R N -1.389 119.153 120.500 0.071 0.000 2.854 175 R HA 0.838 5.178 4.340 0.000 0.000 0.271 175 R C -1.032 175.263 176.300 -0.009 0.000 0.996 175 R CA -1.023 55.135 56.100 0.096 0.000 0.961 175 R CB 2.236 32.572 30.300 0.060 0.000 1.182 175 R HN 0.258 nan 8.270 nan 0.000 0.479 176 V N 2.433 122.355 119.914 0.014 0.000 2.588 176 V HA 0.257 4.377 4.120 0.000 0.000 0.304 176 V C -0.084 176.059 176.094 0.082 0.000 1.042 176 V CA -1.082 61.190 62.300 -0.047 0.000 0.877 176 V CB 1.832 33.514 31.823 -0.236 0.000 0.996 176 V HN 0.691 nan 8.190 nan 0.000 0.425 177 V N 5.800 125.785 119.914 0.119 0.000 2.901 177 V HA 0.034 4.154 4.120 0.000 0.000 0.307 177 V C 1.881 178.073 176.094 0.164 0.000 1.084 177 V CA 0.695 63.086 62.300 0.152 0.000 1.184 177 V CB 0.835 32.773 31.823 0.192 0.000 0.941 177 V HN 0.967 nan 8.190 nan 0.000 0.493 178 R N 3.158 123.728 120.500 0.116 0.000 2.134 178 R HA -0.272 4.068 4.340 0.000 0.000 0.248 178 R C 1.970 178.303 176.300 0.055 0.000 1.143 178 R CA 2.771 58.919 56.100 0.080 0.000 0.957 178 R CB -0.598 29.736 30.300 0.058 0.000 0.867 178 R HN 1.006 nan 8.270 nan 0.000 0.441 179 H N -1.018 118.024 119.070 -0.046 0.000 2.390 179 H HA -0.154 4.402 4.556 0.000 0.000 0.298 179 H C 1.219 176.354 175.328 -0.321 0.000 1.106 179 H CA 2.423 58.341 56.048 -0.217 0.000 1.297 179 H CB -0.182 29.385 29.762 -0.326 0.000 1.375 179 H HN 0.252 nan 8.280 nan 0.000 0.509 180 F N -0.112 119.871 119.950 0.054 0.000 2.727 180 F HA 0.186 4.713 4.527 0.000 0.000 0.302 180 F C 0.827 176.613 175.800 -0.023 0.000 1.097 180 F CA -0.278 57.726 58.000 0.006 0.000 1.330 180 F CB 0.365 39.412 39.000 0.078 0.000 1.084 180 F HN -0.171 nan 8.300 nan 0.000 0.578 181 K N 1.047 121.518 120.400 0.118 0.000 2.412 181 K HA 0.145 4.465 4.320 0.000 0.000 0.284 181 K C 1.070 177.691 176.600 0.034 0.000 1.046 181 K CA 0.831 57.186 56.287 0.114 0.000 0.999 181 K CB 0.341 32.901 32.500 0.100 0.000 0.941 181 K HN 0.417 nan 8.250 nan 0.000 0.474 182 G N 2.259 111.100 108.800 0.069 0.000 2.153 182 G HA2 -0.342 3.618 3.960 0.000 0.000 0.252 182 G HA3 -0.342 3.618 3.960 0.000 0.000 0.252 182 G C 0.923 175.755 174.900 -0.114 0.000 0.994 182 G CA 0.942 46.036 45.100 -0.010 0.000 0.698 182 G HN 0.642 nan 8.290 nan 0.000 0.521 183 S N -0.907 114.728 115.700 -0.108 0.000 2.387 183 S HA 0.076 4.546 4.470 0.000 0.000 0.226 183 S C 2.249 176.597 174.600 -0.420 0.000 1.026 183 S CA 1.498 59.488 58.200 -0.350 0.000 0.972 183 S CB -0.243 62.914 63.200 -0.073 0.000 0.814 183 S HN 0.598 nan 8.310 nan 0.000 0.477 184 M N 1.481 121.094 119.600 0.022 0.000 2.080 184 M HA -0.115 4.365 4.480 0.000 0.000 0.260 184 M C 2.438 178.764 176.300 0.042 0.000 1.068 184 M CA 1.944 57.359 55.300 0.192 0.000 1.109 184 M CB -0.277 32.495 32.600 0.287 0.000 1.342 184 M HN 0.452 nan 8.290 nan 0.000 0.405 185 E N -0.196 119.993 120.200 -0.018 0.000 2.118 185 E HA -0.230 4.120 4.350 0.000 0.000 0.195 185 E C 1.838 178.387 176.600 -0.086 0.000 0.992 185 E CA 1.144 57.524 56.400 -0.034 0.000 0.804 185 E CB 0.043 29.722 29.700 -0.035 0.000 0.741 185 E HN 0.507 nan 8.360 nan 0.000 0.458 186 E N -0.151 119.912 120.200 -0.228 0.000 2.051 186 E HA -0.191 4.159 4.350 0.000 0.000 0.192 186 E C 1.870 178.390 176.600 -0.133 0.000 0.991 186 E CA 1.120 57.341 56.400 -0.299 0.000 0.799 186 E CB -0.396 28.942 29.700 -0.603 0.000 0.748 186 E HN 0.484 nan 8.360 nan 0.000 0.449 187 W N 1.418 122.716 121.300 -0.004 0.000 2.358 187 W HA -0.176 4.484 4.660 0.000 0.000 0.303 187 W C 2.591 179.076 176.519 -0.056 0.000 1.208 187 W CA 0.257 57.578 57.345 -0.040 0.000 1.274 187 W CB -0.296 29.110 29.460 -0.088 0.000 1.138 187 W HN 0.169 nan 8.180 nan 0.000 0.515 188 Q N 0.396 120.288 119.800 0.154 0.000 2.061 188 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 188 Q C 2.486 178.525 176.000 0.064 0.000 0.984 188 Q CA 1.874 57.722 55.803 0.075 0.000 0.846 188 Q CB -0.604 28.162 28.738 0.046 0.000 0.902 188 Q HN 0.328 nan 8.270 nan 0.000 0.421 189 A N 0.198 123.047 122.820 0.048 0.000 2.067 189 A HA -0.088 4.232 4.320 0.000 0.000 0.219 189 A C 1.800 179.416 177.584 0.053 0.000 1.158 189 A CA 0.977 53.035 52.037 0.035 0.000 0.661 189 A CB -0.263 18.742 19.000 0.007 0.000 0.801 189 A HN 0.302 nan 8.150 nan 0.000 0.452 190 M N -1.311 118.344 119.600 0.092 0.000 2.561 190 M HA 0.166 4.646 4.480 0.000 0.000 0.238 190 M C 1.293 177.645 176.300 0.087 0.000 1.131 190 M CA 0.763 56.128 55.300 0.108 0.000 1.046 190 M CB 0.303 33.019 32.600 0.194 0.000 1.532 190 M HN 0.601 nan 8.290 nan 0.000 0.497 191 G N 0.655 109.500 108.800 0.075 0.000 2.143 191 G HA2 -0.202 3.758 3.960 0.000 0.000 0.249 191 G HA3 -0.202 3.758 3.960 0.000 0.000 0.249 191 G C 0.047 174.971 174.900 0.039 0.000 0.981 191 G CA -0.189 44.947 45.100 0.060 0.000 0.665 191 G HN 0.306 nan 8.290 nan 0.000 0.528 192 V N 1.791 121.724 119.914 0.031 0.000 2.585 192 V HA 0.206 4.326 4.120 0.000 0.000 0.296 192 V C 1.858 177.901 176.094 -0.084 0.000 1.035 192 V CA 1.055 63.328 62.300 -0.045 0.000 1.084 192 V CB 1.189 32.962 31.823 -0.083 0.000 0.953 192 V HN 0.401 nan 8.190 nan 0.000 0.483 193 M N 3.542 123.076 119.600 -0.111 0.000 2.287 193 M HA 0.100 4.580 4.480 0.000 0.000 0.266 193 M C 0.682 176.872 176.300 -0.183 0.000 1.079 193 M CA 1.329 56.546 55.300 -0.138 0.000 1.146 193 M CB -0.073 32.463 32.600 -0.106 0.000 1.374 193 M HN 0.986 nan 8.290 nan 0.000 0.435 194 N N -2.266 116.304 118.700 -0.218 0.000 3.046 194 N HA 0.283 5.023 4.740 0.000 0.000 0.243 194 N C -1.822 173.518 175.510 -0.284 0.000 1.452 194 N CA -0.933 51.990 53.050 -0.210 0.000 0.882 194 N CB 1.092 39.516 38.487 -0.106 0.000 1.425 194 N HN -0.044 nan 8.380 nan 0.000 0.517 195 Y N -0.445 119.804 120.300 -0.084 0.000 2.377 195 Y HA 0.467 5.017 4.550 0.000 0.000 0.339 195 Y C -0.219 175.628 175.900 -0.088 0.000 1.011 195 Y CA -0.374 57.663 58.100 -0.105 0.000 1.093 195 Y CB 1.768 40.144 38.460 -0.140 0.000 1.201 195 Y HN 0.846 nan 8.280 nan 0.000 0.455 196 E N 0.561 120.825 120.200 0.106 0.000 2.421 196 E HA 0.473 4.823 4.350 0.000 0.000 0.265 196 E C -0.985 175.641 176.600 0.043 0.000 0.990 196 E CA -0.788 55.647 56.400 0.059 0.000 0.874 196 E CB 1.152 30.874 29.700 0.038 0.000 1.646 196 E HN 0.533 nan 8.360 nan 0.000 0.451 197 M N -0.553 119.068 119.600 0.036 0.000 2.289 197 M HA 0.325 4.805 4.480 0.000 0.000 0.335 197 M C -0.140 176.170 176.300 0.018 0.000 0.961 197 M CA 0.269 55.585 55.300 0.027 0.000 1.018 197 M CB 0.642 33.266 32.600 0.039 0.000 1.678 197 M HN 0.542 nan 8.290 nan 0.000 0.589 198 E N -0.921 119.288 120.200 0.014 0.000 2.568 198 E HA 0.061 4.411 4.350 0.000 0.000 0.220 198 E C 1.778 178.374 176.600 -0.006 0.000 0.869 198 E CA 0.522 56.925 56.400 0.005 0.000 1.268 198 E CB 0.422 30.127 29.700 0.010 0.000 1.252 198 E HN 0.293 nan 8.360 nan 0.000 0.606 199 S N 0.892 116.590 115.700 -0.003 0.000 2.382 199 S HA -0.100 4.370 4.470 0.000 0.000 0.228 199 S C 2.231 176.823 174.600 -0.014 0.000 1.027 199 S CA 0.992 59.186 58.200 -0.010 0.000 0.991 199 S CB -0.280 62.915 63.200 -0.009 0.000 0.823 199 S HN 0.223 nan 8.310 nan 0.000 0.469 200 A N 1.753 124.569 122.820 -0.007 0.000 1.883 200 A HA -0.055 4.265 4.320 0.000 0.000 0.217 200 A C 2.454 180.040 177.584 0.004 0.000 1.186 200 A CA 2.241 54.281 52.037 0.006 0.000 0.624 200 A CB -1.735 17.275 19.000 0.016 0.000 0.822 200 A HN 0.583 nan 8.150 nan 0.000 0.444 201 T N -0.051 114.497 114.554 -0.009 0.000 2.701 201 T HA -0.123 4.227 4.350 0.000 0.000 0.263 201 T C 1.893 176.516 174.700 -0.128 0.000 1.040 201 T CA 1.526 63.604 62.100 -0.036 0.000 1.147 201 T CB -0.438 68.417 68.868 -0.022 0.000 0.865 201 T HN 0.370 nan 8.240 nan 0.000 0.426 202 L N 0.955 122.108 121.223 -0.117 0.000 2.012 202 L HA -0.015 4.325 4.340 0.000 0.000 0.210 202 L C 2.186 178.963 176.870 -0.154 0.000 1.073 202 L CA 1.707 56.444 54.840 -0.171 0.000 0.748 202 L CB -0.608 41.385 42.059 -0.110 0.000 0.891 202 L HN 0.243 nan 8.230 nan 0.000 0.431 203 L N -1.291 119.890 121.223 -0.070 0.000 2.093 203 L HA -0.156 4.184 4.340 0.000 0.000 0.208 203 L C 2.369 179.243 176.870 0.007 0.000 1.085 203 L CA 1.579 56.407 54.840 -0.021 0.000 0.755 203 L CB -1.110 40.955 42.059 0.011 0.000 0.904 203 L HN 0.304 nan 8.230 nan 0.000 0.435 204 T N 0.624 115.181 114.554 0.006 0.000 2.737 204 T HA -0.207 4.143 4.350 0.000 0.000 0.265 204 T C 1.866 176.499 174.700 -0.111 0.000 1.038 204 T CA 1.859 63.993 62.100 0.057 0.000 1.144 204 T CB -0.228 68.694 68.868 0.090 0.000 0.866 204 T HN 0.434 nan 8.240 nan 0.000 0.434 205 M N 0.185 119.584 119.600 -0.335 0.000 2.296 205 M HA -0.004 4.476 4.480 0.000 0.000 0.265 205 M C 2.148 178.195 176.300 -0.422 0.000 1.064 205 M CA 1.469 56.346 55.300 -0.705 0.000 1.109 205 M CB -0.976 30.756 32.600 -1.446 0.000 1.396 205 M HN 0.182 nan 8.290 nan 0.000 0.430 206 C N 1.230 120.368 119.300 -0.271 0.000 2.522 206 C HA 0.225 4.685 4.460 0.000 0.000 0.280 206 C C 3.232 178.208 174.990 -0.023 0.000 1.303 206 C CA 0.902 59.832 59.018 -0.146 0.000 1.709 206 C CB -0.998 26.677 27.740 -0.107 0.000 2.071 206 C HN 0.758 nan 8.230 nan 0.000 0.492 207 A N 0.933 123.778 122.820 0.042 0.000 2.067 207 A HA -0.091 4.229 4.320 0.000 0.000 0.219 207 A C 2.103 179.806 177.584 0.198 0.000 1.158 207 A CA 1.933 54.070 52.037 0.166 0.000 0.661 207 A CB -0.510 18.654 19.000 0.273 0.000 0.801 207 A HN 0.695 nan 8.150 nan 0.000 0.452 208 S N -1.983 113.718 115.700 0.002 0.000 2.556 208 S HA 0.190 4.660 4.470 0.000 0.000 0.216 208 S C 0.941 175.497 174.600 -0.072 0.000 0.970 208 S CA 0.155 58.249 58.200 -0.176 0.000 0.912 208 S CB 0.119 62.973 63.200 -0.576 0.000 0.790 208 S HN 0.612 nan 8.310 nan 0.000 0.504 209 Q N 0.227 120.011 119.800 -0.027 0.000 2.093 209 Q HA 0.334 4.674 4.340 0.000 0.000 0.217 209 Q C 0.650 176.666 176.000 0.027 0.000 0.785 209 Q CA 0.110 55.912 55.803 -0.002 0.000 1.038 209 Q CB 1.150 29.875 28.738 -0.021 0.000 1.190 209 Q HN 0.657 nan 8.270 nan 0.000 0.468 210 G N 1.563 110.389 108.800 0.044 0.000 2.176 210 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 210 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 210 G C -0.181 174.761 174.900 0.070 0.000 1.024 210 G CA 0.132 45.267 45.100 0.059 0.000 0.755 210 G HN 0.231 nan 8.290 nan 0.000 0.507 211 L N -0.349 120.919 121.223 0.076 0.000 2.334 211 L HA 0.620 4.960 4.340 0.000 0.000 0.276 211 L C 0.963 177.910 176.870 0.129 0.000 1.014 211 L CA -1.123 53.792 54.840 0.126 0.000 0.815 211 L CB 1.430 43.589 42.059 0.167 0.000 1.268 211 L HN 0.048 nan 8.230 nan 0.000 0.428 212 R N 2.024 122.614 120.500 0.150 0.000 2.265 212 R HA 0.691 5.031 4.340 0.000 0.000 0.314 212 R C -0.577 175.824 176.300 0.168 0.000 1.053 212 R CA -0.361 55.815 56.100 0.126 0.000 0.931 212 R CB 1.264 31.617 30.300 0.088 0.000 1.024 212 R HN 0.711 nan 8.270 nan 0.000 0.457 213 A N 1.741 124.633 122.820 0.121 0.000 2.422 213 A HA 0.754 5.074 4.320 0.000 0.000 0.302 213 A C -0.574 177.053 177.584 0.072 0.000 1.041 213 A CA -0.639 51.468 52.037 0.117 0.000 0.708 213 A CB 2.084 21.126 19.000 0.069 0.000 1.257 213 A HN 0.760 nan 8.150 nan 0.000 0.414 214 G N 0.004 108.844 108.800 0.066 0.000 2.533 214 G HA2 0.665 4.625 3.960 0.000 0.000 0.304 214 G HA3 0.665 4.625 3.960 0.000 0.000 0.304 214 G C -1.084 173.837 174.900 0.034 0.000 1.263 214 G CA -0.588 44.533 45.100 0.035 0.000 0.964 214 G HN 1.032 nan 8.290 nan 0.000 0.479 215 M N 1.904 121.516 119.600 0.020 0.000 2.213 215 M HA 0.694 5.174 4.480 0.000 0.000 0.286 215 M C -1.801 174.507 176.300 0.013 0.000 1.008 215 M CA -0.735 54.576 55.300 0.018 0.000 0.937 215 M CB 1.979 34.586 32.600 0.012 0.000 1.600 215 M HN 0.605 nan 8.290 nan 0.000 0.450 216 V N 4.108 124.032 119.914 0.016 0.000 2.925 216 V HA 1.048 5.168 4.120 0.000 0.000 0.311 216 V C -1.573 174.533 176.094 0.020 0.000 1.104 216 V CA 0.078 62.388 62.300 0.016 0.000 0.954 216 V CB 2.056 33.887 31.823 0.014 0.000 1.022 216 V HN 1.164 nan 8.190 nan 0.000 0.427 217 A N 3.505 126.339 122.820 0.023 0.000 2.574 217 A HA 0.878 5.198 4.320 0.000 0.000 0.297 217 A C -0.339 177.262 177.584 0.028 0.000 1.062 217 A CA -0.108 51.943 52.037 0.024 0.000 0.686 217 A CB 1.852 20.863 19.000 0.018 0.000 1.285 217 A HN 1.530 nan 8.150 nan 0.000 0.403 218 G N 0.264 109.081 108.800 0.028 0.000 2.322 218 G HA2 0.528 4.488 3.960 0.000 0.000 0.309 218 G HA3 0.528 4.488 3.960 0.000 0.000 0.309 218 G C -0.473 174.436 174.900 0.015 0.000 1.121 218 G CA -0.347 44.768 45.100 0.026 0.000 0.886 218 G HN 0.931 nan 8.290 nan 0.000 0.447 219 V N 3.877 123.795 119.914 0.007 0.000 2.439 219 V HA 0.091 4.211 4.120 0.000 0.000 0.271 219 V C 1.287 177.379 176.094 -0.003 0.000 1.040 219 V CA 0.167 62.466 62.300 -0.003 0.000 1.002 219 V CB 0.551 32.364 31.823 -0.016 0.000 1.000 219 V HN 0.779 nan 8.190 nan 0.000 0.477 220 I N 2.947 123.520 120.570 0.005 0.000 4.181 220 I HA 0.461 4.631 4.170 0.000 0.000 0.331 220 I C 0.197 176.320 176.117 0.011 0.000 1.312 220 I CA 0.314 61.619 61.300 0.008 0.000 1.146 220 I CB 0.796 38.806 38.000 0.017 0.000 1.074 220 I HN 0.356 nan 8.210 nan 0.000 0.402 221 V N 1.667 121.587 119.914 0.010 0.000 2.932 221 V HA 0.403 4.523 4.120 0.000 0.000 0.307 221 V C -1.324 174.767 176.094 -0.005 0.000 1.147 221 V CA -0.605 61.700 62.300 0.010 0.000 0.951 221 V CB 2.319 34.158 31.823 0.026 0.000 1.031 221 V HN 0.298 nan 8.190 nan 0.000 0.426 222 N N 3.739 122.434 118.700 -0.009 0.000 2.417 222 N HA 0.347 5.087 4.740 0.000 0.000 0.274 222 N C 0.796 176.305 175.510 -0.002 0.000 0.987 222 N CA -0.582 52.456 53.050 -0.020 0.000 0.912 222 N CB 1.770 40.236 38.487 -0.035 0.000 1.177 222 N HN 0.492 nan 8.380 nan 0.000 0.490 223 R N 0.933 121.437 120.500 0.007 0.000 2.189 223 R HA -0.058 4.282 4.340 0.000 0.000 0.223 223 R C 1.521 177.838 176.300 0.028 0.000 1.092 223 R CA 1.284 57.401 56.100 0.028 0.000 0.989 223 R CB -0.684 29.653 30.300 0.062 0.000 0.876 223 R HN 0.692 nan 8.270 nan 0.000 0.457 224 T N -2.578 111.983 114.554 0.013 0.000 3.023 224 T HA 0.002 4.352 4.350 0.000 0.000 0.266 224 T C 1.340 176.046 174.700 0.011 0.000 1.093 224 T CA 0.540 62.647 62.100 0.013 0.000 1.129 224 T CB 0.281 69.152 68.868 0.004 0.000 0.899 224 T HN 0.147 nan 8.240 nan 0.000 0.491 225 Q N 0.685 120.489 119.800 0.007 0.000 3.076 225 Q HA 0.329 4.669 4.340 0.000 0.000 0.212 225 Q C 0.565 176.573 176.000 0.014 0.000 1.168 225 Q CA -0.845 54.962 55.803 0.008 0.000 0.333 225 Q CB 0.109 28.849 28.738 0.002 0.000 5.777 225 Q HN 0.414 nan 8.270 nan 0.000 0.315 226 Q N 0.917 120.725 119.800 0.014 0.000 2.471 226 Q HA -0.018 4.322 4.340 0.000 0.000 0.223 226 Q C -0.004 176.011 176.000 0.026 0.000 1.045 226 Q CA 0.369 56.184 55.803 0.019 0.000 0.956 226 Q CB 1.150 29.898 28.738 0.017 0.000 1.249 226 Q HN 0.619 nan 8.270 nan 0.000 0.549 227 E N 0.679 120.900 120.200 0.034 0.000 2.364 227 E HA 0.234 4.584 4.350 0.000 0.000 0.203 227 E C -0.112 176.519 176.600 0.051 0.000 0.888 227 E CA 0.037 56.465 56.400 0.045 0.000 0.989 227 E CB 0.297 30.032 29.700 0.058 0.000 0.985 227 E HN 0.655 nan 8.360 nan 0.000 0.499 228 I N 3.723 124.318 120.570 0.043 0.000 2.337 228 I HA 0.269 4.439 4.170 0.000 0.000 0.291 228 I C -2.040 174.095 176.117 0.030 0.000 1.046 228 I CA -2.003 59.321 61.300 0.040 0.000 1.324 228 I CB 0.862 38.883 38.000 0.034 0.000 1.409 228 I HN 0.061 nan 8.210 nan 0.000 0.494 229 P HA 0.165 nan 4.420 nan 0.000 0.279 229 P C -0.855 176.453 177.300 0.015 0.000 1.252 229 P CA -0.715 62.398 63.100 0.021 0.000 0.811 229 P CB 0.666 32.381 31.700 0.025 0.000 1.035 230 N N 0.471 119.176 118.700 0.009 0.000 2.472 230 N HA 0.171 4.911 4.740 0.000 0.000 0.277 230 N C 1.019 176.531 175.510 0.004 0.000 1.081 230 N CA -0.123 52.930 53.050 0.006 0.000 0.973 230 N CB 1.489 39.977 38.487 0.003 0.000 1.105 230 N HN 0.358 nan 8.380 nan 0.000 0.470 231 A N 3.828 126.650 122.820 0.003 0.000 1.902 231 A HA -0.159 4.161 4.320 0.000 0.000 0.217 231 A C 1.886 179.470 177.584 -0.001 0.000 1.181 231 A CA 1.400 53.437 52.037 0.000 0.000 0.623 231 A CB -0.451 18.549 19.000 -0.001 0.000 0.818 231 A HN 0.897 nan 8.150 nan 0.000 0.443 232 E N -0.820 119.380 120.200 -0.000 0.000 2.106 232 E HA -0.140 4.210 4.350 0.000 0.000 0.192 232 E C 1.880 178.480 176.600 0.000 0.000 0.984 232 E CA 1.564 57.964 56.400 0.000 0.000 0.806 232 E CB -0.063 29.637 29.700 0.000 0.000 0.750 232 E HN 0.596 nan 8.360 nan 0.000 0.458 233 T N 0.622 115.175 114.554 -0.001 0.000 2.904 233 T HA -0.099 4.251 4.350 0.000 0.000 0.267 233 T C 1.795 176.493 174.700 -0.003 0.000 1.059 233 T CA 0.969 63.066 62.100 -0.005 0.000 1.137 233 T CB -0.086 68.778 68.868 -0.007 0.000 0.879 233 T HN 0.170 nan 8.240 nan 0.000 0.467 234 M N 1.174 120.774 119.600 0.000 0.000 2.086 234 M HA -0.097 4.383 4.480 0.000 0.000 0.261 234 M C 2.948 179.250 176.300 0.003 0.000 1.067 234 M CA 1.962 57.263 55.300 0.002 0.000 1.116 234 M CB -0.350 32.251 32.600 0.002 0.000 1.348 234 M HN 0.326 nan 8.290 nan 0.000 0.407 235 K N -0.098 120.303 120.400 0.002 0.000 2.103 235 K HA -0.134 4.186 4.320 0.000 0.000 0.204 235 K C 1.591 178.199 176.600 0.013 0.000 1.052 235 K CA 1.560 57.848 56.287 0.002 0.000 0.945 235 K CB -0.967 31.531 32.500 -0.003 0.000 0.722 235 K HN 0.554 nan 8.250 nan 0.000 0.443 236 Q N -0.299 119.511 119.800 0.017 0.000 2.079 236 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 236 Q C 2.347 178.380 176.000 0.055 0.000 0.974 236 Q CA 1.914 57.738 55.803 0.036 0.000 0.840 236 Q CB -0.044 28.709 28.738 0.024 0.000 0.898 236 Q HN 0.659 nan 8.270 nan 0.000 0.430 237 T N 0.606 115.174 114.554 0.023 0.000 2.777 237 T HA -0.177 4.173 4.350 0.000 0.000 0.266 237 T C 1.560 176.294 174.700 0.057 0.000 1.040 237 T CA 1.279 63.392 62.100 0.020 0.000 1.141 237 T CB -0.151 68.714 68.868 -0.006 0.000 0.868 237 T HN 0.360 nan 8.240 nan 0.000 0.444 238 E N 0.659 120.881 120.200 0.036 0.000 2.085 238 E HA -0.151 4.199 4.350 0.000 0.000 0.194 238 E C 2.416 179.038 176.600 0.036 0.000 0.994 238 E CA 1.156 57.573 56.400 0.029 0.000 0.801 238 E CB -0.163 29.543 29.700 0.009 0.000 0.743 238 E HN 0.327 nan 8.360 nan 0.000 0.453 239 S N -0.703 115.023 115.700 0.043 0.000 2.382 239 S HA -0.187 4.283 4.470 0.000 0.000 0.228 239 S C 1.878 176.505 174.600 0.044 0.000 1.027 239 S CA 0.882 59.101 58.200 0.032 0.000 0.991 239 S CB -0.323 62.895 63.200 0.030 0.000 0.823 239 S HN 0.427 nan 8.310 nan 0.000 0.469 240 H N 0.353 119.415 119.070 -0.012 0.000 2.321 240 H HA -0.021 4.535 4.556 0.000 0.000 0.300 240 H C 2.357 177.678 175.328 -0.010 0.000 1.087 240 H CA 1.529 57.571 56.048 -0.010 0.000 1.319 240 H CB -0.322 29.436 29.762 -0.006 0.000 1.379 240 H HN 0.506 nan 8.280 nan 0.000 0.501 241 A N 0.278 123.170 122.820 0.120 0.000 1.969 241 A HA -0.077 4.243 4.320 0.000 0.000 0.218 241 A C 2.748 180.344 177.584 0.019 0.000 1.169 241 A CA 1.154 53.228 52.037 0.061 0.000 0.635 241 A CB -0.677 18.354 19.000 0.053 0.000 0.810 241 A HN 0.239 nan 8.150 nan 0.000 0.445 242 V N 0.247 120.166 119.914 0.008 0.000 2.427 242 V HA -0.221 3.899 4.120 0.000 0.000 0.248 242 V C 3.196 179.273 176.094 -0.028 0.000 1.051 242 V CA 2.536 64.829 62.300 -0.012 0.000 1.048 242 V CB -1.006 30.805 31.823 -0.020 0.000 0.666 242 V HN 0.729 nan 8.190 nan 0.000 0.456 243 K N -0.049 120.323 120.400 -0.046 0.000 2.097 243 K HA -0.137 4.183 4.320 0.000 0.000 0.206 243 K C 1.909 178.473 176.600 -0.060 0.000 1.049 243 K CA 1.969 58.214 56.287 -0.070 0.000 0.933 243 K CB -0.791 31.635 32.500 -0.124 0.000 0.717 243 K HN 0.542 nan 8.250 nan 0.000 0.442 244 I N -0.030 120.511 120.570 -0.048 0.000 2.202 244 I HA -0.186 3.984 4.170 0.000 0.000 0.242 244 I C 2.453 178.556 176.117 -0.023 0.000 1.091 244 I CA 0.995 62.275 61.300 -0.033 0.000 1.368 244 I CB -0.007 37.987 38.000 -0.009 0.000 1.058 244 I HN 0.212 nan 8.210 nan 0.000 0.410 245 V N 0.234 120.139 119.914 -0.015 0.000 2.515 245 V HA -0.187 3.933 4.120 0.000 0.000 0.250 245 V C 2.306 178.391 176.094 -0.016 0.000 1.058 245 V CA 1.592 63.886 62.300 -0.010 0.000 1.064 245 V CB 0.179 32.001 31.823 -0.001 0.000 0.675 245 V HN 0.218 nan 8.190 nan 0.000 0.461 246 V N -0.069 119.832 119.914 -0.021 0.000 2.379 246 V HA -0.155 3.965 4.120 0.000 0.000 0.245 246 V C 2.509 178.588 176.094 -0.025 0.000 1.044 246 V CA 2.064 64.351 62.300 -0.022 0.000 1.036 246 V CB -0.571 31.237 31.823 -0.025 0.000 0.664 246 V HN 0.627 nan 8.190 nan 0.000 0.453 247 E N 0.993 121.175 120.200 -0.030 0.000 2.106 247 E HA -0.147 4.203 4.350 0.000 0.000 0.192 247 E C 2.113 178.695 176.600 -0.029 0.000 0.984 247 E CA 1.592 57.973 56.400 -0.031 0.000 0.806 247 E CB -0.433 29.245 29.700 -0.037 0.000 0.750 247 E HN 0.503 nan 8.360 nan 0.000 0.458 248 A N 0.610 123.413 122.820 -0.028 0.000 1.930 248 A HA 0.028 4.348 4.320 0.000 0.000 0.217 248 A C 2.407 179.974 177.584 -0.027 0.000 1.175 248 A CA 1.777 53.796 52.037 -0.029 0.000 0.627 248 A CB -0.856 18.128 19.000 -0.027 0.000 0.815 248 A HN 0.357 nan 8.150 nan 0.000 0.443 249 A N -0.290 122.516 122.820 -0.023 0.000 1.933 249 A HA -0.156 4.164 4.320 0.000 0.000 0.218 249 A C 2.209 179.779 177.584 -0.024 0.000 1.175 249 A CA 1.495 53.518 52.037 -0.024 0.000 0.628 249 A CB -0.465 18.522 19.000 -0.022 0.000 0.814 249 A HN 0.528 nan 8.150 nan 0.000 0.444 250 R N -0.747 119.740 120.500 -0.022 0.000 2.091 250 R HA -0.114 4.226 4.340 0.000 0.000 0.238 250 R C 2.249 178.536 176.300 -0.021 0.000 1.136 250 R CA 1.755 57.842 56.100 -0.021 0.000 0.959 250 R CB -0.205 30.083 30.300 -0.021 0.000 0.856 250 R HN 0.489 nan 8.270 nan 0.000 0.437 251 R N -0.188 120.297 120.500 -0.024 0.000 2.276 251 R HA 0.026 4.366 4.340 0.000 0.000 0.203 251 R C 1.549 177.835 176.300 -0.023 0.000 1.017 251 R CA 0.602 56.687 56.100 -0.024 0.000 1.010 251 R CB 0.186 30.467 30.300 -0.031 0.000 0.900 251 R HN 0.192 nan 8.270 nan 0.000 0.469 252 L N 0.105 121.314 121.223 -0.023 0.000 2.616 252 L HA 0.193 4.533 4.340 0.000 0.000 0.229 252 L C 0.461 177.320 176.870 -0.019 0.000 1.110 252 L CA -0.207 54.621 54.840 -0.021 0.000 0.884 252 L CB 0.218 42.263 42.059 -0.023 0.000 1.115 252 L HN 0.041 nan 8.230 nan 0.000 0.481 253 L N 0.000 121.211 121.223 -0.020 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 253 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502