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 1o57_1_D DATA FIRST_RESID 2 DATA SEQUENCE KFRRSGRLVD LTNYLLTHPH ELIPLTFFSE RYESAKSSIS EDLTIIKQTF DATA SEQUENCE EQQGIGTLLT VPGAAGGVKY IPKMKQAEAE EFVQTLGQSL ANPERILPGG DATA SEQUENCE YVYLTDILGK PSVLSKVGKL FASVFAEREI DVVMTVATKG IPLAYAAASY DATA SEQUENCE LNVPVVIVRK DXXXXXGSTV SINYVSGSSN RIQTMSLAKR SMKTGSNVLI DATA SEQUENCE IDDFMKAGGT INGMINLLDE FNANVAGIGV LVEAEGVDER LVDEYMSLLT DATA SEQUENCE LSTINMKEKS IEIQNGNFLR FFKDN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.573 176.600 -0.046 0.000 0.988 2 K CA 0.000 56.328 56.287 0.068 0.000 0.838 2 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 3 F N 3.228 123.204 119.950 0.044 0.000 2.532 3 F HA 0.538 5.065 4.527 -0.000 0.000 0.321 3 F C 0.458 176.238 175.800 -0.034 0.000 1.089 3 F CA -0.747 57.257 58.000 0.007 0.000 0.926 3 F CB 1.692 40.688 39.000 -0.005 0.000 1.168 3 F HN 0.406 nan 8.300 nan 0.000 0.459 4 R N 0.764 121.335 120.500 0.119 0.000 2.549 4 R HA 0.607 4.947 4.340 -0.000 0.000 0.267 4 R C 1.078 177.388 176.300 0.017 0.000 1.045 4 R CA -0.852 55.275 56.100 0.045 0.000 1.115 4 R CB 0.791 31.100 30.300 0.014 0.000 1.121 4 R HN 0.602 nan 8.270 nan 0.000 0.543 5 R N 1.454 121.940 120.500 -0.023 0.000 2.133 5 R HA -0.258 4.082 4.340 -0.000 0.000 0.245 5 R C 1.926 178.181 176.300 -0.076 0.000 1.137 5 R CA 2.818 58.878 56.100 -0.067 0.000 0.947 5 R CB -1.016 29.250 30.300 -0.056 0.000 0.865 5 R HN 0.911 nan 8.270 nan 0.000 0.437 6 S N -1.202 114.474 115.700 -0.040 0.000 2.370 6 S HA -0.082 4.387 4.470 -0.000 0.000 0.226 6 S C 2.220 176.808 174.600 -0.019 0.000 1.033 6 S CA 1.122 59.303 58.200 -0.032 0.000 1.011 6 S CB -1.274 61.917 63.200 -0.015 0.000 0.852 6 S HN 0.573 nan 8.310 nan 0.000 0.457 7 G N 1.424 110.239 108.800 0.024 0.000 2.408 7 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 7 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 7 G C 1.567 176.510 174.900 0.071 0.000 1.150 7 G CA 0.539 45.703 45.100 0.106 0.000 0.776 7 G HN 0.546 nan 8.290 nan 0.000 0.542 8 R N -0.253 120.188 120.500 -0.099 0.000 2.096 8 R HA 0.114 4.454 4.340 -0.000 0.000 0.235 8 R C 2.486 178.491 176.300 -0.492 0.000 1.127 8 R CA 0.800 56.541 56.100 -0.598 0.000 0.968 8 R CB -0.295 29.578 30.300 -0.711 0.000 0.861 8 R HN 0.364 nan 8.270 nan 0.000 0.440 9 L N -0.141 120.919 121.223 -0.271 0.000 2.056 9 L HA -0.159 4.180 4.340 -0.000 0.000 0.207 9 L C 2.290 179.079 176.870 -0.135 0.000 1.078 9 L CA 0.930 55.643 54.840 -0.211 0.000 0.749 9 L CB -0.225 41.749 42.059 -0.142 0.000 0.901 9 L HN 0.104 nan 8.230 nan 0.000 0.433 10 V N -0.198 119.675 119.914 -0.068 0.000 2.307 10 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 10 V C 2.100 178.215 176.094 0.035 0.000 1.045 10 V CA 2.202 64.502 62.300 0.001 0.000 1.024 10 V CB -0.470 31.376 31.823 0.038 0.000 0.651 10 V HN 0.479 nan 8.190 nan 0.000 0.449 11 D N -0.288 120.136 120.400 0.041 0.000 2.117 11 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 11 D C 2.155 178.551 176.300 0.160 0.000 0.987 11 D CA 1.160 55.244 54.000 0.140 0.000 0.829 11 D CB -0.118 40.798 40.800 0.194 0.000 0.961 11 D HN 0.313 nan 8.370 nan 0.000 0.460 12 L N -0.043 121.173 121.223 -0.011 0.000 2.012 12 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 12 L C 2.361 179.227 176.870 -0.006 0.000 1.073 12 L CA 1.539 56.336 54.840 -0.072 0.000 0.748 12 L CB -0.549 41.304 42.059 -0.342 0.000 0.891 12 L HN 0.198 nan 8.230 nan 0.000 0.431 13 T N -0.806 113.726 114.554 -0.036 0.000 2.674 13 T HA -0.230 4.120 4.350 -0.000 0.000 0.265 13 T C 1.567 176.342 174.700 0.124 0.000 1.039 13 T CA 1.872 63.982 62.100 0.016 0.000 1.150 13 T CB -0.375 68.513 68.868 0.033 0.000 0.864 13 T HN 0.354 nan 8.240 nan 0.000 0.427 14 N N 0.121 118.903 118.700 0.137 0.000 2.069 14 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 14 N C 1.667 177.303 175.510 0.210 0.000 1.031 14 N CA 1.463 54.604 53.050 0.152 0.000 0.852 14 N CB -0.470 38.113 38.487 0.159 0.000 1.018 14 N HN 0.468 nan 8.380 nan 0.000 0.423 15 Y N 0.593 121.022 120.300 0.216 0.000 2.128 15 Y HA -0.143 4.407 4.550 -0.000 0.000 0.284 15 Y C 1.971 178.106 175.900 0.391 0.000 1.154 15 Y CA 1.662 59.966 58.100 0.339 0.000 1.149 15 Y CB -0.210 38.481 38.460 0.386 0.000 0.976 15 Y HN 0.126 nan 8.280 nan 0.000 0.505 16 L N -0.743 120.732 121.223 0.420 0.000 2.017 16 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 16 L C 2.341 179.351 176.870 0.234 0.000 1.073 16 L CA 1.230 56.278 54.840 0.346 0.000 0.745 16 L CB -0.659 41.505 42.059 0.174 0.000 0.894 16 L HN 0.256 nan 8.230 nan 0.000 0.432 17 L N -0.455 120.815 121.223 0.078 0.000 2.191 17 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 17 L C 2.427 179.358 176.870 0.101 0.000 1.103 17 L CA 1.638 56.486 54.840 0.014 0.000 0.769 17 L CB -0.789 41.256 42.059 -0.023 0.000 0.908 17 L HN 0.455 nan 8.230 nan 0.000 0.438 18 T N -5.448 109.131 114.554 0.042 0.000 3.107 18 T HA 0.008 4.358 4.350 -0.000 0.000 0.249 18 T C 0.399 174.859 174.700 -0.400 0.000 1.096 18 T CA 0.099 62.104 62.100 -0.158 0.000 1.012 18 T CB -0.234 68.500 68.868 -0.224 0.000 0.977 18 T HN 0.295 nan 8.240 nan 0.000 0.527 19 H N 1.894 120.969 119.070 0.008 0.000 2.535 19 H HA 0.368 4.924 4.556 -0.000 0.000 0.232 19 H C -2.749 172.693 175.328 0.191 0.000 1.405 19 H CA -1.851 54.216 56.048 0.032 0.000 1.224 19 H CB 0.601 30.325 29.762 -0.063 0.000 1.763 19 H HN 0.303 nan 8.280 nan 0.000 0.529 20 P HA -0.031 nan 4.420 nan 0.000 0.272 20 P C 0.052 177.482 177.300 0.216 0.000 1.223 20 P CA 0.347 63.599 63.100 0.254 0.000 0.784 20 P CB 0.931 32.751 31.700 0.201 0.000 0.923 21 H N -1.789 117.305 119.070 0.040 0.000 2.713 21 H HA -0.183 4.373 4.556 -0.000 0.000 0.311 21 H C -0.069 175.295 175.328 0.060 0.000 1.175 21 H CA 1.276 57.343 56.048 0.032 0.000 1.143 21 H CB -1.131 28.637 29.762 0.010 0.000 1.434 21 H HN 0.621 nan 8.280 nan 0.000 0.418 22 E N 0.751 121.047 120.200 0.160 0.000 2.260 22 E HA 0.331 4.681 4.350 -0.000 0.000 0.266 22 E C -0.845 175.818 176.600 0.105 0.000 0.887 22 E CA -0.980 55.498 56.400 0.130 0.000 0.777 22 E CB 1.294 31.086 29.700 0.153 0.000 1.205 22 E HN 0.124 nan 8.360 nan 0.000 0.414 23 L N 6.337 127.600 121.223 0.066 0.000 2.369 23 L HA 0.396 4.736 4.340 -0.000 0.000 0.279 23 L C -1.175 175.702 176.870 0.011 0.000 1.108 23 L CA 0.323 55.194 54.840 0.052 0.000 0.852 23 L CB 0.338 42.419 42.059 0.037 0.000 1.169 23 L HN 0.530 nan 8.230 nan 0.000 0.452 24 I N 7.555 128.141 120.570 0.026 0.000 2.378 24 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 24 I C -2.121 173.971 176.117 -0.041 0.000 0.992 24 I CA -2.057 59.191 61.300 -0.087 0.000 1.154 24 I CB 1.588 39.522 38.000 -0.110 0.000 1.315 24 I HN 0.517 nan 8.210 nan 0.000 0.448 25 P HA 0.057 nan 4.420 nan 0.000 0.271 25 P C 0.758 178.064 177.300 0.010 0.000 1.216 25 P CA -0.385 62.703 63.100 -0.021 0.000 0.771 25 P CB 0.556 32.236 31.700 -0.032 0.000 0.864 26 L N 2.342 123.614 121.223 0.081 0.000 2.263 26 L HA -0.149 4.191 4.340 -0.000 0.000 0.216 26 L C 1.887 178.809 176.870 0.087 0.000 1.111 26 L CA 2.050 56.981 54.840 0.153 0.000 0.773 26 L CB -2.039 40.089 42.059 0.114 0.000 0.906 26 L HN 0.387 nan 8.230 nan 0.000 0.439 27 T N -0.433 114.133 114.554 0.019 0.000 2.867 27 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 27 T C 1.660 176.304 174.700 -0.093 0.000 1.057 27 T CA 0.880 62.966 62.100 -0.023 0.000 1.136 27 T CB -0.353 68.504 68.868 -0.019 0.000 0.874 27 T HN 0.238 nan 8.240 nan 0.000 0.466 28 F N 1.262 121.026 119.950 -0.309 0.000 2.126 28 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 28 F C 1.614 177.086 175.800 -0.547 0.000 1.096 28 F CA 1.177 58.882 58.000 -0.491 0.000 1.255 28 F CB -0.570 37.981 39.000 -0.750 0.000 0.997 28 F HN 0.184 nan 8.300 nan 0.000 0.479 29 F N -0.940 118.818 119.950 -0.319 0.000 2.234 29 F HA -0.097 4.430 4.527 -0.000 0.000 0.296 29 F C 2.884 178.466 175.800 -0.364 0.000 1.089 29 F CA 0.924 58.643 58.000 -0.469 0.000 1.343 29 F CB -1.002 37.938 39.000 -0.100 0.000 1.040 29 F HN -0.012 nan 8.300 nan 0.000 0.498 30 S N 0.279 115.972 115.700 -0.011 0.000 2.359 30 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 30 S C 1.943 176.481 174.600 -0.105 0.000 1.039 30 S CA 1.930 60.122 58.200 -0.014 0.000 1.042 30 S CB -0.320 62.877 63.200 -0.005 0.000 0.915 30 S HN 0.420 nan 8.310 nan 0.000 0.439 31 E N 0.294 120.376 120.200 -0.196 0.000 2.047 31 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 31 E C 2.429 178.840 176.600 -0.316 0.000 0.987 31 E CA 0.895 57.164 56.400 -0.218 0.000 0.799 31 E CB -0.226 29.340 29.700 -0.225 0.000 0.752 31 E HN 0.445 nan 8.360 nan 0.000 0.449 32 R N 0.267 120.410 120.500 -0.595 0.000 2.103 32 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 32 R C 1.254 177.202 176.300 -0.587 0.000 1.142 32 R CA 1.693 57.328 56.100 -0.774 0.000 0.960 32 R CB -0.112 29.377 30.300 -1.352 0.000 0.858 32 R HN 0.294 nan 8.270 nan 0.000 0.439 33 Y N 0.213 120.374 120.300 -0.232 0.000 2.485 33 Y HA 0.233 4.783 4.550 -0.000 0.000 0.260 33 Y C -0.315 175.584 175.900 -0.001 0.000 1.173 33 Y CA -0.486 57.517 58.100 -0.161 0.000 1.252 33 Y CB 0.478 38.765 38.460 -0.287 0.000 1.123 33 Y HN 0.100 nan 8.280 nan 0.000 0.524 34 E N 0.973 121.209 120.200 0.060 0.000 2.210 34 E HA -0.178 4.172 4.350 -0.000 0.000 0.201 34 E C -0.662 175.981 176.600 0.072 0.000 1.339 34 E CA 0.474 56.905 56.400 0.052 0.000 0.699 34 E CB -1.489 28.252 29.700 0.068 0.000 1.126 34 E HN 0.272 nan 8.360 nan 0.000 0.355 35 S N -0.538 115.202 115.700 0.066 0.000 2.627 35 S HA 0.728 5.198 4.470 -0.000 0.000 0.283 35 S C -0.184 174.439 174.600 0.037 0.000 1.127 35 S CA -0.459 57.776 58.200 0.058 0.000 0.863 35 S CB 1.987 65.232 63.200 0.075 0.000 1.121 35 S HN 0.473 nan 8.310 nan 0.000 0.479 36 A N 1.423 124.259 122.820 0.026 0.000 2.425 36 A HA 0.372 4.692 4.320 -0.000 0.000 0.249 36 A C 1.257 178.856 177.584 0.024 0.000 1.084 36 A CA -0.299 51.749 52.037 0.019 0.000 0.781 36 A CB 0.126 19.133 19.000 0.012 0.000 1.019 36 A HN 0.758 nan 8.150 nan 0.000 0.490 37 K N 1.540 121.954 120.400 0.024 0.000 2.089 37 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 37 K C 2.337 178.952 176.600 0.024 0.000 1.048 37 K CA 1.978 58.285 56.287 0.032 0.000 0.926 37 K CB -0.740 31.777 32.500 0.028 0.000 0.714 37 K HN 0.932 nan 8.250 nan 0.000 0.448 38 S N 0.849 116.557 115.700 0.014 0.000 2.370 38 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 38 S C 2.233 176.831 174.600 -0.003 0.000 1.033 38 S CA 1.760 59.963 58.200 0.005 0.000 1.011 38 S CB -0.408 62.794 63.200 0.003 0.000 0.852 38 S HN 0.175 nan 8.310 nan 0.000 0.457 39 S N 2.047 117.745 115.700 -0.003 0.000 2.368 39 S HA 0.044 4.514 4.470 -0.000 0.000 0.225 39 S C 1.833 176.414 174.600 -0.032 0.000 1.030 39 S CA 1.199 59.389 58.200 -0.017 0.000 0.999 39 S CB -0.456 62.738 63.200 -0.010 0.000 0.844 39 S HN 0.403 nan 8.310 nan 0.000 0.459 40 I N 2.128 122.694 120.570 -0.007 0.000 2.179 40 I HA -0.097 4.072 4.170 -0.000 0.000 0.242 40 I C 2.394 178.487 176.117 -0.040 0.000 1.088 40 I CA 1.156 62.447 61.300 -0.015 0.000 1.357 40 I CB -1.792 36.250 38.000 0.069 0.000 1.051 40 I HN 0.186 nan 8.210 nan 0.000 0.409 41 S N 0.159 115.853 115.700 -0.011 0.000 2.383 41 S HA -0.241 4.229 4.470 -0.000 0.000 0.229 41 S C 1.952 176.529 174.600 -0.040 0.000 1.030 41 S CA 1.430 59.620 58.200 -0.016 0.000 1.002 41 S CB -0.269 62.931 63.200 0.001 0.000 0.829 41 S HN 0.493 nan 8.310 nan 0.000 0.467 42 E N 0.762 120.936 120.200 -0.043 0.000 2.072 42 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 42 E C 1.266 177.817 176.600 -0.081 0.000 0.985 42 E CA 1.254 57.623 56.400 -0.052 0.000 0.801 42 E CB 0.014 29.688 29.700 -0.044 0.000 0.750 42 E HN 0.390 nan 8.360 nan 0.000 0.452 43 D N 0.538 120.873 120.400 -0.109 0.000 2.117 43 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 43 D C 2.143 178.337 176.300 -0.178 0.000 0.982 43 D CA 0.755 54.661 54.000 -0.156 0.000 0.828 43 D CB -0.243 40.430 40.800 -0.212 0.000 0.967 43 D HN 0.269 nan 8.370 nan 0.000 0.464 44 L N 1.012 122.136 121.223 -0.166 0.000 2.127 44 L HA -0.167 4.172 4.340 -0.000 0.000 0.211 44 L C 2.721 179.508 176.870 -0.139 0.000 1.089 44 L CA 1.583 56.321 54.840 -0.170 0.000 0.757 44 L CB -0.820 41.173 42.059 -0.110 0.000 0.899 44 L HN 0.182 nan 8.230 nan 0.000 0.434 45 T N -2.370 112.126 114.554 -0.097 0.000 2.857 45 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 45 T C 1.892 176.541 174.700 -0.086 0.000 1.048 45 T CA 0.573 62.630 62.100 -0.071 0.000 1.139 45 T CB -0.198 68.644 68.868 -0.044 0.000 0.874 45 T HN 0.025 nan 8.240 nan 0.000 0.455 46 I N 1.618 122.126 120.570 -0.103 0.000 2.163 46 I HA -0.049 4.121 4.170 -0.000 0.000 0.243 46 I C 2.567 178.597 176.117 -0.145 0.000 1.085 46 I CA 1.022 62.261 61.300 -0.102 0.000 1.347 46 I CB -1.059 36.877 38.000 -0.106 0.000 1.044 46 I HN 0.341 nan 8.210 nan 0.000 0.408 47 I N 0.499 120.922 120.570 -0.245 0.000 2.179 47 I HA -0.315 3.854 4.170 -0.000 0.000 0.242 47 I C 2.643 178.503 176.117 -0.428 0.000 1.088 47 I CA 1.258 62.282 61.300 -0.459 0.000 1.357 47 I CB -0.422 37.188 38.000 -0.650 0.000 1.051 47 I HN 0.217 nan 8.210 nan 0.000 0.409 48 K N 0.988 121.240 120.400 -0.246 0.000 2.032 48 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 48 K C 2.150 178.765 176.600 0.026 0.000 1.048 48 K CA 1.850 58.097 56.287 -0.067 0.000 0.927 48 K CB -0.085 32.398 32.500 -0.028 0.000 0.712 48 K HN 0.350 nan 8.250 nan 0.000 0.441 49 Q N -0.425 119.373 119.800 -0.003 0.000 2.084 49 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 49 Q C 2.075 178.116 176.000 0.068 0.000 0.978 49 Q CA 2.208 58.029 55.803 0.031 0.000 0.844 49 Q CB -0.047 28.696 28.738 0.008 0.000 0.898 49 Q HN 0.383 nan 8.270 nan 0.000 0.426 50 T N 0.605 115.196 114.554 0.062 0.000 2.737 50 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 50 T C 1.359 176.219 174.700 0.267 0.000 1.038 50 T CA 0.967 63.142 62.100 0.125 0.000 1.144 50 T CB -0.275 68.655 68.868 0.104 0.000 0.866 50 T HN 0.123 nan 8.240 nan 0.000 0.434 51 F N 1.681 121.636 119.950 0.009 0.000 2.126 51 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 51 F C 2.502 178.334 175.800 0.053 0.000 1.096 51 F CA 0.936 58.956 58.000 0.033 0.000 1.255 51 F CB -0.990 38.040 39.000 0.050 0.000 0.997 51 F HN 0.185 nan 8.300 nan 0.000 0.479 52 E N 0.313 120.658 120.200 0.241 0.000 2.028 52 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 52 E C 2.107 178.766 176.600 0.100 0.000 0.988 52 E CA 1.619 58.105 56.400 0.144 0.000 0.799 52 E CB -0.431 29.336 29.700 0.111 0.000 0.755 52 E HN 0.439 nan 8.360 nan 0.000 0.447 53 Q N -0.732 119.123 119.800 0.091 0.000 2.124 53 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 53 Q C 1.910 177.944 176.000 0.057 0.000 0.977 53 Q CA 1.378 57.220 55.803 0.064 0.000 0.850 53 Q CB 0.050 28.821 28.738 0.055 0.000 0.901 53 Q HN 0.298 nan 8.270 nan 0.000 0.429 54 Q N -0.999 118.842 119.800 0.068 0.000 2.444 54 Q HA 0.066 4.406 4.340 -0.000 0.000 0.206 54 Q C 0.836 176.846 176.000 0.015 0.000 0.948 54 Q CA 0.842 56.668 55.803 0.039 0.000 0.946 54 Q CB 0.712 29.475 28.738 0.042 0.000 1.027 54 Q HN 0.529 nan 8.270 nan 0.000 0.513 55 G N 1.336 110.153 108.800 0.029 0.000 2.176 55 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 55 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 55 G C 0.744 175.630 174.900 -0.022 0.000 1.024 55 G CA 0.569 45.678 45.100 0.015 0.000 0.755 55 G HN 0.427 nan 8.290 nan 0.000 0.507 56 I N -0.180 120.353 120.570 -0.061 0.000 2.400 56 I HA 0.412 4.582 4.170 -0.000 0.000 0.248 56 I C 1.756 177.844 176.117 -0.049 0.000 1.109 56 I CA 1.588 62.780 61.300 -0.179 0.000 1.425 56 I CB 0.079 37.744 38.000 -0.557 0.000 1.094 56 I HN 0.702 nan 8.210 nan 0.000 0.425 57 G N -0.498 108.340 108.800 0.063 0.000 2.345 57 G HA2 0.161 4.121 3.960 -0.000 0.000 0.285 57 G HA3 0.161 4.121 3.960 -0.000 0.000 0.285 57 G C -1.150 173.917 174.900 0.278 0.000 1.297 57 G CA -0.660 44.546 45.100 0.176 0.000 0.875 57 G HN -0.113 nan 8.290 nan 0.000 0.506 58 T N 0.719 115.409 114.554 0.226 0.000 2.855 58 T HA 0.663 5.013 4.350 -0.000 0.000 0.281 58 T C -0.264 174.609 174.700 0.289 0.000 1.007 58 T CA -0.381 61.847 62.100 0.213 0.000 1.009 58 T CB 1.610 70.530 68.868 0.086 0.000 0.983 58 T HN 0.459 nan 8.240 nan 0.000 0.455 59 L N 3.425 124.795 121.223 0.245 0.000 2.276 59 L HA 0.489 4.829 4.340 -0.000 0.000 0.286 59 L C -0.792 176.145 176.870 0.112 0.000 1.024 59 L CA -0.703 54.259 54.840 0.203 0.000 0.826 59 L CB 0.896 43.019 42.059 0.106 0.000 1.211 59 L HN 0.451 nan 8.230 nan 0.000 0.422 60 L N 3.786 125.067 121.223 0.096 0.000 2.275 60 L HA 0.389 4.729 4.340 -0.000 0.000 0.288 60 L C -0.122 176.788 176.870 0.066 0.000 1.046 60 L CA -0.245 54.633 54.840 0.063 0.000 0.805 60 L CB 1.737 43.821 42.059 0.042 0.000 1.193 60 L HN 0.547 nan 8.230 nan 0.000 0.426 61 T N 2.691 117.277 114.554 0.053 0.000 2.758 61 T HA 0.375 4.725 4.350 -0.000 0.000 0.285 61 T C -0.166 174.560 174.700 0.044 0.000 0.981 61 T CA -0.507 61.625 62.100 0.053 0.000 0.965 61 T CB 1.721 70.615 68.868 0.042 0.000 0.927 61 T HN 0.145 nan 8.240 nan 0.000 0.448 62 V N 7.045 126.987 119.914 0.046 0.000 2.333 62 V HA 0.306 4.426 4.120 -0.000 0.000 0.274 62 V C -1.759 174.355 176.094 0.034 0.000 1.028 62 V CA -2.021 60.301 62.300 0.037 0.000 0.851 62 V CB 0.875 32.720 31.823 0.036 0.000 1.000 62 V HN 0.757 nan 8.190 nan 0.000 0.456 63 P HA 0.175 nan 4.420 nan 0.000 0.267 63 P C 0.455 177.768 177.300 0.021 0.000 1.200 63 P CA 1.043 64.157 63.100 0.024 0.000 0.772 63 P CB 0.663 32.375 31.700 0.020 0.000 0.855 64 G N 1.475 110.288 108.800 0.020 0.000 2.888 64 G HA2 0.042 4.002 3.960 -0.000 0.000 0.441 64 G HA3 0.042 4.002 3.960 -0.000 0.000 0.441 64 G C 0.068 174.979 174.900 0.017 0.000 1.461 64 G CA -0.303 44.807 45.100 0.017 0.000 0.897 64 G HN 0.734 nan 8.290 nan 0.000 0.547 65 A N -0.163 122.665 122.820 0.014 0.000 2.455 65 A HA 0.708 5.028 4.320 -0.000 0.000 0.244 65 A C 2.103 179.694 177.584 0.011 0.000 1.099 65 A CA 2.648 54.692 52.037 0.011 0.000 0.786 65 A CB -0.390 18.615 19.000 0.008 0.000 1.051 65 A HN 2.964 nan 8.150 nan 0.000 0.508 66 A N -1.365 121.460 122.820 0.009 0.000 3.661 66 A HA -0.060 4.260 4.320 -0.000 0.000 0.269 66 A C 1.638 179.229 177.584 0.013 0.000 1.056 66 A CA 2.291 54.333 52.037 0.008 0.000 1.159 66 A CB -1.921 17.084 19.000 0.009 0.000 1.105 66 A HN 2.623 nan 8.150 nan 0.000 0.907 67 G N -3.058 105.752 108.800 0.017 0.000 2.990 67 G HA2 0.905 4.865 3.960 -0.000 0.000 0.208 67 G HA3 0.905 4.865 3.960 -0.000 0.000 0.208 67 G C 0.734 175.653 174.900 0.032 0.000 1.334 67 G CA 0.652 45.767 45.100 0.025 0.000 1.024 67 G HN 2.250 nan 8.290 nan 0.000 0.574 68 G N -2.455 106.373 108.800 0.047 0.000 2.347 68 G HA2 0.446 4.406 3.960 -0.000 0.000 0.224 68 G HA3 0.446 4.406 3.960 -0.000 0.000 0.224 68 G C -1.492 173.464 174.900 0.094 0.000 1.318 68 G CA 0.335 45.477 45.100 0.070 0.000 1.016 68 G HN 1.624 nan 8.290 nan 0.000 0.469 69 V N 0.776 120.775 119.914 0.141 0.000 2.581 69 V HA 0.866 4.986 4.120 -0.000 0.000 0.303 69 V C -0.402 175.793 176.094 0.168 0.000 1.041 69 V CA -0.397 61.998 62.300 0.157 0.000 0.907 69 V CB 1.571 33.513 31.823 0.199 0.000 0.994 69 V HN 0.963 nan 8.190 nan 0.000 0.442 70 K N 5.024 125.510 120.400 0.144 0.000 2.443 70 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 70 K C -2.040 174.660 176.600 0.168 0.000 0.933 70 K CA -0.707 55.663 56.287 0.138 0.000 0.792 70 K CB 1.744 34.283 32.500 0.065 0.000 1.185 70 K HN 0.751 nan 8.250 nan 0.000 0.425 71 Y N 6.014 126.369 120.300 0.091 0.000 2.326 71 Y HA 0.383 4.933 4.550 -0.000 0.000 0.337 71 Y C -0.962 174.915 175.900 -0.039 0.000 1.023 71 Y CA -1.106 57.059 58.100 0.109 0.000 1.143 71 Y CB 0.727 39.326 38.460 0.231 0.000 1.183 71 Y HN 0.374 nan 8.280 nan 0.000 0.485 72 I N 9.515 129.720 120.570 -0.609 0.000 2.390 72 I HA 0.305 4.475 4.170 -0.000 0.000 0.283 72 I C -2.565 173.123 176.117 -0.714 0.000 1.016 72 I CA -2.769 58.083 61.300 -0.748 0.000 1.151 72 I CB 1.171 38.944 38.000 -0.379 0.000 1.293 72 I HN 0.523 nan 8.210 nan 0.000 0.458 73 P HA 0.148 nan 4.420 nan 0.000 0.267 73 P C -0.504 176.703 177.300 -0.156 0.000 1.205 73 P CA 0.157 63.066 63.100 -0.319 0.000 0.765 73 P CB 0.680 32.333 31.700 -0.078 0.000 0.828 74 K N 2.767 123.116 120.400 -0.085 0.000 2.523 74 K HA 0.478 4.797 4.320 -0.000 0.000 0.257 74 K C -0.897 175.689 176.600 -0.023 0.000 0.932 74 K CA -0.604 55.655 56.287 -0.047 0.000 0.812 74 K CB 2.653 35.150 32.500 -0.006 0.000 1.326 74 K HN 0.474 nan 8.250 nan 0.000 0.433 75 M N 2.840 122.450 119.600 0.015 0.000 2.227 75 M HA 0.293 4.773 4.480 -0.000 0.000 0.335 75 M C -0.468 175.944 176.300 0.187 0.000 1.053 75 M CA -0.622 54.711 55.300 0.055 0.000 0.973 75 M CB 0.878 33.493 32.600 0.025 0.000 1.623 75 M HN 0.209 nan 8.290 nan 0.000 0.434 76 K N 3.119 123.585 120.400 0.110 0.000 2.414 76 K HA -0.062 4.258 4.320 -0.000 0.000 0.272 76 K C 0.525 177.160 176.600 0.059 0.000 0.993 76 K CA 0.197 56.551 56.287 0.112 0.000 0.964 76 K CB 0.674 33.203 32.500 0.050 0.000 0.925 76 K HN 0.828 nan 8.250 nan 0.000 0.487 77 Q N 2.088 121.893 119.800 0.008 0.000 2.096 77 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 77 Q C 1.686 177.560 176.000 -0.210 0.000 0.982 77 Q CA 1.969 57.576 55.803 -0.327 0.000 0.850 77 Q CB -0.004 28.605 28.738 -0.216 0.000 0.901 77 Q HN 0.705 nan 8.270 nan 0.000 0.422 78 A N 0.917 123.687 122.820 -0.082 0.000 1.883 78 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 78 A C 1.916 179.482 177.584 -0.029 0.000 1.186 78 A CA 1.749 53.759 52.037 -0.045 0.000 0.624 78 A CB -0.783 18.207 19.000 -0.018 0.000 0.822 78 A HN 0.662 nan 8.150 nan 0.000 0.444 79 E N -0.162 120.024 120.200 -0.024 0.000 2.051 79 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 79 E C 2.138 178.742 176.600 0.006 0.000 0.991 79 E CA 1.104 57.501 56.400 -0.006 0.000 0.799 79 E CB -0.299 29.391 29.700 -0.017 0.000 0.748 79 E HN 0.516 nan 8.360 nan 0.000 0.449 80 A N 1.152 123.945 122.820 -0.046 0.000 1.908 80 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 80 A C 1.971 179.555 177.584 -0.000 0.000 1.181 80 A CA 1.831 53.838 52.037 -0.050 0.000 0.627 80 A CB -0.582 18.303 19.000 -0.192 0.000 0.818 80 A HN 0.373 nan 8.150 nan 0.000 0.445 81 E N -0.848 119.382 120.200 0.051 0.000 2.051 81 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 81 E C 2.120 178.757 176.600 0.062 0.000 0.991 81 E CA 1.238 57.722 56.400 0.140 0.000 0.799 81 E CB -0.183 29.558 29.700 0.069 0.000 0.748 81 E HN 0.823 nan 8.360 nan 0.000 0.449 82 E N 0.317 120.542 120.200 0.040 0.000 2.085 82 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 82 E C 1.922 178.542 176.600 0.033 0.000 0.994 82 E CA 0.942 57.361 56.400 0.032 0.000 0.801 82 E CB -0.148 29.575 29.700 0.037 0.000 0.743 82 E HN 0.167 nan 8.360 nan 0.000 0.453 83 F N 0.762 120.659 119.950 -0.088 0.000 2.134 83 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 83 F C 1.992 177.707 175.800 -0.143 0.000 1.097 83 F CA 1.232 59.163 58.000 -0.115 0.000 1.264 83 F CB -0.394 38.519 39.000 -0.146 0.000 1.001 83 F HN -0.103 nan 8.300 nan 0.000 0.479 84 V N 0.640 120.325 119.914 -0.382 0.000 2.515 84 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 84 V C 2.404 178.317 176.094 -0.302 0.000 1.058 84 V CA 2.046 64.050 62.300 -0.492 0.000 1.064 84 V CB -0.794 30.718 31.823 -0.518 0.000 0.675 84 V HN 0.501 nan 8.190 nan 0.000 0.461 85 Q N -0.027 119.677 119.800 -0.160 0.000 2.020 85 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 85 Q C 2.254 178.171 176.000 -0.139 0.000 0.982 85 Q CA 2.455 58.202 55.803 -0.093 0.000 0.838 85 Q CB -0.291 28.426 28.738 -0.035 0.000 0.899 85 Q HN 0.593 nan 8.270 nan 0.000 0.423 86 T N 1.772 116.224 114.554 -0.168 0.000 2.684 86 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 86 T C 1.745 176.308 174.700 -0.229 0.000 1.036 86 T CA 1.425 63.428 62.100 -0.161 0.000 1.148 86 T CB -0.356 68.436 68.868 -0.127 0.000 0.863 86 T HN 0.276 nan 8.240 nan 0.000 0.436 87 L N 1.219 122.190 121.223 -0.421 0.000 2.046 87 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 87 L C 2.552 179.281 176.870 -0.235 0.000 1.077 87 L CA 1.998 56.594 54.840 -0.406 0.000 0.747 87 L CB -1.151 40.488 42.059 -0.699 0.000 0.896 87 L HN 0.284 nan 8.230 nan 0.000 0.432 88 G N -1.440 107.235 108.800 -0.208 0.000 2.421 88 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.216 88 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.216 88 G C 1.464 176.315 174.900 -0.080 0.000 1.171 88 G CA 0.800 45.831 45.100 -0.115 0.000 0.775 88 G HN 0.520 nan 8.290 nan 0.000 0.543 89 Q N 0.165 119.917 119.800 -0.080 0.000 2.061 89 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 89 Q C 2.870 178.842 176.000 -0.047 0.000 0.984 89 Q CA 1.659 57.431 55.803 -0.052 0.000 0.846 89 Q CB -0.301 28.409 28.738 -0.047 0.000 0.902 89 Q HN 0.513 nan 8.270 nan 0.000 0.421 90 S N 0.294 115.957 115.700 -0.062 0.000 2.387 90 S HA -0.133 4.337 4.470 -0.000 0.000 0.230 90 S C 1.790 176.371 174.600 -0.031 0.000 1.035 90 S CA 0.983 59.157 58.200 -0.044 0.000 1.014 90 S CB -0.136 63.030 63.200 -0.056 0.000 0.836 90 S HN 0.340 nan 8.310 nan 0.000 0.466 91 L N 0.737 121.932 121.223 -0.046 0.000 2.341 91 L HA 0.177 4.517 4.340 -0.000 0.000 0.214 91 L C 2.638 179.496 176.870 -0.020 0.000 1.115 91 L CA 0.754 55.575 54.840 -0.032 0.000 0.820 91 L CB -0.593 41.434 42.059 -0.053 0.000 0.944 91 L HN 0.415 nan 8.230 nan 0.000 0.452 92 A N -0.186 122.620 122.820 -0.022 0.000 2.248 92 A HA -0.111 4.209 4.320 -0.000 0.000 0.210 92 A C 0.973 178.552 177.584 -0.007 0.000 1.174 92 A CA 0.169 52.198 52.037 -0.014 0.000 0.750 92 A CB -0.739 18.252 19.000 -0.014 0.000 0.780 92 A HN 0.378 nan 8.150 nan 0.000 0.478 93 N N 0.514 119.212 118.700 -0.004 0.000 2.447 93 N HA 0.058 4.798 4.740 -0.000 0.000 0.263 93 N C -1.937 173.573 175.510 0.000 0.000 1.226 93 N CA -1.349 51.700 53.050 -0.001 0.000 0.906 93 N CB 1.141 39.631 38.487 0.004 0.000 1.060 93 N HN -0.034 nan 8.380 nan 0.000 0.468 94 P HA -0.133 nan 4.420 nan 0.000 0.218 94 P C 1.041 178.336 177.300 -0.009 0.000 1.148 94 P CA 0.939 64.036 63.100 -0.004 0.000 0.822 94 P CB 0.242 31.939 31.700 -0.006 0.000 0.784 95 E N 0.626 120.816 120.200 -0.018 0.000 2.097 95 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 95 E C 1.690 178.263 176.600 -0.044 0.000 1.000 95 E CA 1.158 57.534 56.400 -0.041 0.000 0.804 95 E CB -0.207 29.461 29.700 -0.052 0.000 0.740 95 E HN 0.177 nan 8.360 nan 0.000 0.454 96 R N 0.336 120.837 120.500 0.002 0.000 2.341 96 R HA 0.030 4.370 4.340 -0.000 0.000 0.213 96 R C 0.717 177.057 176.300 0.066 0.000 1.082 96 R CA 0.155 56.297 56.100 0.070 0.000 1.017 96 R CB -0.388 29.976 30.300 0.108 0.000 0.860 96 R HN 0.266 nan 8.270 nan 0.000 0.473 97 I N 1.905 122.491 120.570 0.026 0.000 2.710 97 I HA -0.089 4.081 4.170 -0.000 0.000 0.286 97 I C -0.125 176.019 176.117 0.046 0.000 1.181 97 I CA 0.282 61.602 61.300 0.033 0.000 1.430 97 I CB 0.324 38.335 38.000 0.019 0.000 1.367 97 I HN -0.087 nan 8.210 nan 0.000 0.577 98 L N 7.945 129.215 121.223 0.079 0.000 2.350 98 L HA 0.590 4.930 4.340 -0.000 0.000 0.260 98 L C -2.313 174.621 176.870 0.106 0.000 1.015 98 L CA -1.964 52.929 54.840 0.089 0.000 0.821 98 L CB 1.295 43.429 42.059 0.125 0.000 1.370 98 L HN 0.286 nan 8.230 nan 0.000 0.416 99 P HA 0.344 nan 4.420 nan 0.000 0.267 99 P C 0.095 177.482 177.300 0.144 0.000 1.201 99 P CA 0.872 64.014 63.100 0.069 0.000 0.775 99 P CB 0.341 32.053 31.700 0.020 0.000 0.854 100 G N 1.388 110.286 108.800 0.164 0.000 2.698 100 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.233 100 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.233 100 G C 0.384 175.488 174.900 0.340 0.000 1.352 100 G CA -0.408 44.863 45.100 0.285 0.000 0.879 100 G HN 0.800 nan 8.290 nan 0.000 0.567 101 G N -0.501 108.504 108.800 0.342 0.000 3.860 101 G HA2 0.569 4.529 3.960 -0.000 0.000 0.269 101 G HA3 0.569 4.529 3.960 -0.000 0.000 0.269 101 G C -0.430 174.422 174.900 -0.080 0.000 1.112 101 G CA -0.015 45.149 45.100 0.106 0.000 1.674 101 G HN 0.601 nan 8.290 nan 0.000 0.628 102 Y N -0.615 119.704 120.300 0.032 0.000 2.562 102 Y HA 0.633 5.183 4.550 -0.000 0.000 0.343 102 Y C 0.171 175.996 175.900 -0.124 0.000 1.025 102 Y CA -1.195 56.850 58.100 -0.093 0.000 1.082 102 Y CB 2.181 40.624 38.460 -0.028 0.000 1.264 102 Y HN 0.042 nan 8.280 nan 0.000 0.478 103 V N 0.771 120.626 119.914 -0.098 0.000 2.919 103 V HA 0.281 4.401 4.120 -0.000 0.000 0.316 103 V C -1.247 174.861 176.094 0.022 0.000 1.077 103 V CA -1.432 60.834 62.300 -0.056 0.000 0.977 103 V CB 2.005 33.734 31.823 -0.158 0.000 1.039 103 V HN 0.701 nan 8.190 nan 0.000 0.441 104 Y N 2.116 122.384 120.300 -0.053 0.000 2.436 104 Y HA 0.404 4.954 4.550 -0.000 0.000 0.343 104 Y C 0.745 176.621 175.900 -0.040 0.000 1.008 104 Y CA 0.042 58.122 58.100 -0.034 0.000 1.241 104 Y CB 0.700 39.146 38.460 -0.023 0.000 1.153 104 Y HN 0.557 nan 8.280 nan 0.000 0.521 105 L N 3.279 124.234 121.223 -0.448 0.000 2.642 105 L HA -0.002 4.338 4.340 -0.000 0.000 0.233 105 L C 1.895 178.524 176.870 -0.401 0.000 1.077 105 L CA 0.292 54.940 54.840 -0.321 0.000 0.879 105 L CB -0.094 41.854 42.059 -0.184 0.000 1.151 105 L HN 0.618 nan 8.230 nan 0.000 0.495 106 T N 0.721 114.861 114.554 -0.690 0.000 2.653 106 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 106 T C 1.510 176.073 174.700 -0.227 0.000 1.037 106 T CA 2.226 64.054 62.100 -0.453 0.000 1.159 106 T CB -0.416 68.145 68.868 -0.511 0.000 0.859 106 T HN 0.566 nan 8.240 nan 0.000 0.449 107 D N 0.938 121.235 120.400 -0.171 0.000 2.144 107 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 107 D C 2.027 178.319 176.300 -0.014 0.000 0.984 107 D CA 0.951 54.952 54.000 0.003 0.000 0.834 107 D CB -0.499 40.372 40.800 0.118 0.000 0.955 107 D HN 0.380 nan 8.370 nan 0.000 0.465 108 I N 0.810 121.355 120.570 -0.041 0.000 2.233 108 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 108 I C 2.576 178.687 176.117 -0.009 0.000 1.093 108 I CA 0.594 61.883 61.300 -0.017 0.000 1.380 108 I CB -0.229 37.753 38.000 -0.029 0.000 1.067 108 I HN -0.063 nan 8.210 nan 0.000 0.413 109 L N 0.201 121.403 121.223 -0.036 0.000 2.549 109 L HA -0.078 4.261 4.340 -0.000 0.000 0.229 109 L C 2.066 178.934 176.870 -0.003 0.000 1.158 109 L CA 0.892 55.725 54.840 -0.012 0.000 0.842 109 L CB -0.823 41.218 42.059 -0.030 0.000 0.952 109 L HN 0.380 nan 8.230 nan 0.000 0.452 110 G N -0.516 108.279 108.800 -0.009 0.000 3.088 110 G HA2 0.020 3.980 3.960 -0.000 0.000 0.217 110 G HA3 0.020 3.980 3.960 -0.000 0.000 0.217 110 G C 0.536 175.442 174.900 0.010 0.000 1.159 110 G CA -0.274 44.826 45.100 -0.001 0.000 0.760 110 G HN 0.193 nan 8.290 nan 0.000 0.550 111 K N 1.098 121.509 120.400 0.018 0.000 2.281 111 K HA 0.260 4.580 4.320 -0.000 0.000 0.272 111 K C -1.999 174.618 176.600 0.029 0.000 1.048 111 K CA -1.756 54.545 56.287 0.024 0.000 0.898 111 K CB 2.393 34.912 32.500 0.032 0.000 1.128 111 K HN -0.164 nan 8.250 nan 0.000 0.460 112 P HA -0.256 nan 4.420 nan 0.000 0.217 112 P C 1.341 178.655 177.300 0.024 0.000 1.148 112 P CA 1.327 64.439 63.100 0.020 0.000 0.828 112 P CB 0.267 31.971 31.700 0.007 0.000 0.783 113 S N -1.435 114.279 115.700 0.023 0.000 2.368 113 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 113 S C 1.985 176.599 174.600 0.023 0.000 1.030 113 S CA 1.587 59.799 58.200 0.020 0.000 0.999 113 S CB -1.678 61.538 63.200 0.027 0.000 0.844 113 S HN -0.033 nan 8.310 nan 0.000 0.459 114 V N 2.293 122.246 119.914 0.065 0.000 2.307 114 V HA -0.064 4.056 4.120 -0.000 0.000 0.245 114 V C 2.604 178.744 176.094 0.078 0.000 1.045 114 V CA 1.674 64.053 62.300 0.131 0.000 1.024 114 V CB -0.893 31.015 31.823 0.142 0.000 0.651 114 V HN 0.449 nan 8.190 nan 0.000 0.449 115 L N 0.003 121.261 121.223 0.059 0.000 2.042 115 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 115 L C 2.734 179.636 176.870 0.053 0.000 1.076 115 L CA 1.864 56.740 54.840 0.060 0.000 0.749 115 L CB -0.731 41.369 42.059 0.070 0.000 0.893 115 L HN 0.404 nan 8.230 nan 0.000 0.432 116 S N -0.241 115.488 115.700 0.048 0.000 2.370 116 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 116 S C 2.093 176.696 174.600 0.005 0.000 1.033 116 S CA 1.297 59.566 58.200 0.115 0.000 1.011 116 S CB -0.009 63.239 63.200 0.080 0.000 0.852 116 S HN 0.289 nan 8.310 nan 0.000 0.457 117 K N 0.488 120.747 120.400 -0.236 0.000 2.057 117 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 117 K C 2.169 178.419 176.600 -0.583 0.000 1.050 117 K CA 1.261 57.188 56.287 -0.599 0.000 0.935 117 K CB -0.752 30.979 32.500 -1.281 0.000 0.715 117 K HN 0.331 nan 8.250 nan 0.000 0.439 118 V N 0.988 120.681 119.914 -0.368 0.000 2.343 118 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 118 V C 2.484 178.351 176.094 -0.378 0.000 1.051 118 V CA 2.178 64.279 62.300 -0.331 0.000 1.036 118 V CB -1.025 30.691 31.823 -0.178 0.000 0.654 118 V HN 0.446 nan 8.190 nan 0.000 0.451 119 G N -0.589 108.152 108.800 -0.098 0.000 2.418 119 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.217 119 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.217 119 G C 1.663 176.520 174.900 -0.072 0.000 1.158 119 G CA 1.073 46.243 45.100 0.116 0.000 0.771 119 G HN 0.478 nan 8.290 nan 0.000 0.545 120 K N -0.131 119.992 120.400 -0.463 0.000 2.097 120 K HA 0.138 4.458 4.320 -0.000 0.000 0.205 120 K C 2.406 178.762 176.600 -0.407 0.000 1.050 120 K CA 0.614 56.351 56.287 -0.917 0.000 0.938 120 K CB -0.205 31.678 32.500 -1.028 0.000 0.718 120 K HN 0.350 nan 8.250 nan 0.000 0.442 121 L N 0.284 121.317 121.223 -0.318 0.000 2.046 121 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 121 L C 2.014 178.837 176.870 -0.078 0.000 1.077 121 L CA 1.327 56.057 54.840 -0.183 0.000 0.747 121 L CB -0.240 41.683 42.059 -0.227 0.000 0.896 121 L HN 0.228 nan 8.230 nan 0.000 0.432 122 F N -0.265 119.650 119.950 -0.059 0.000 2.134 122 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 122 F C 2.630 178.470 175.800 0.067 0.000 1.097 122 F CA 0.577 58.599 58.000 0.037 0.000 1.264 122 F CB -0.338 38.739 39.000 0.127 0.000 1.001 122 F HN 0.216 nan 8.300 nan 0.000 0.479 123 A N -1.047 121.887 122.820 0.191 0.000 1.969 123 A HA -0.196 4.123 4.320 -0.000 0.000 0.218 123 A C 2.215 179.824 177.584 0.042 0.000 1.169 123 A CA 1.867 53.974 52.037 0.117 0.000 0.635 123 A CB -0.926 18.113 19.000 0.064 0.000 0.810 123 A HN 0.334 nan 8.150 nan 0.000 0.445 124 S N -0.721 114.943 115.700 -0.060 0.000 2.355 124 S HA -0.110 4.359 4.470 -0.000 0.000 0.222 124 S C 1.921 176.407 174.600 -0.189 0.000 1.031 124 S CA 1.520 59.658 58.200 -0.103 0.000 0.993 124 S CB -0.428 62.708 63.200 -0.106 0.000 0.859 124 S HN 0.283 nan 8.310 nan 0.000 0.453 125 V N 0.792 120.514 119.914 -0.319 0.000 2.343 125 V HA -0.092 4.028 4.120 -0.000 0.000 0.247 125 V C 1.579 177.379 176.094 -0.491 0.000 1.051 125 V CA 1.637 63.600 62.300 -0.562 0.000 1.036 125 V CB -0.704 30.623 31.823 -0.827 0.000 0.654 125 V HN 0.546 nan 8.190 nan 0.000 0.451 126 F N -0.127 119.793 119.950 -0.051 0.000 2.660 126 F HA 0.442 4.969 4.527 -0.000 0.000 0.302 126 F C 1.911 177.693 175.800 -0.029 0.000 1.103 126 F CA 0.109 58.085 58.000 -0.040 0.000 1.340 126 F CB -0.938 38.021 39.000 -0.069 0.000 1.048 126 F HN 0.030 nan 8.300 nan 0.000 0.551 127 A N 0.022 122.909 122.820 0.112 0.000 1.986 127 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 127 A C 2.172 179.855 177.584 0.166 0.000 1.171 127 A CA 1.775 53.911 52.037 0.164 0.000 0.640 127 A CB -0.261 18.820 19.000 0.135 0.000 0.811 127 A HN 0.237 nan 8.150 nan 0.000 0.451 128 E N -0.273 119.990 120.200 0.106 0.000 2.400 128 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 128 E C 0.408 177.056 176.600 0.081 0.000 1.012 128 E CA -0.007 56.446 56.400 0.088 0.000 0.875 128 E CB -0.054 29.680 29.700 0.056 0.000 0.859 128 E HN 0.464 nan 8.360 nan 0.000 0.498 129 R N 1.676 122.237 120.500 0.102 0.000 2.738 129 R HA 0.134 4.474 4.340 -0.000 0.000 0.268 129 R C 0.475 176.790 176.300 0.025 0.000 1.062 129 R CA 0.070 56.216 56.100 0.076 0.000 1.158 129 R CB 0.340 30.704 30.300 0.108 0.000 1.046 129 R HN -0.027 nan 8.270 nan 0.000 0.493 130 E N 2.260 122.461 120.200 0.002 0.000 2.167 130 E HA 0.318 4.668 4.350 -0.000 0.000 0.284 130 E C -0.031 176.536 176.600 -0.054 0.000 1.016 130 E CA -0.255 56.134 56.400 -0.018 0.000 0.817 130 E CB 1.032 30.726 29.700 -0.010 0.000 1.080 130 E HN 0.366 nan 8.360 nan 0.000 0.397 131 I N 2.293 122.815 120.570 -0.080 0.000 2.465 131 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 131 I C 0.617 176.670 176.117 -0.106 0.000 1.014 131 I CA -0.493 60.737 61.300 -0.116 0.000 1.093 131 I CB 1.746 39.654 38.000 -0.154 0.000 1.267 131 I HN 0.259 nan 8.210 nan 0.000 0.431 132 D N 3.618 123.955 120.400 -0.105 0.000 2.380 132 D HA 0.156 4.796 4.640 -0.000 0.000 0.212 132 D C 0.116 176.350 176.300 -0.111 0.000 1.021 132 D CA 0.917 54.863 54.000 -0.091 0.000 0.884 132 D CB 1.667 42.422 40.800 -0.076 0.000 1.001 132 D HN 0.244 nan 8.370 nan 0.000 0.506 133 V N 0.212 120.042 119.914 -0.141 0.000 3.147 133 V HA 0.377 4.497 4.120 -0.000 0.000 0.299 133 V C -1.721 174.254 176.094 -0.198 0.000 1.302 133 V CA -0.736 61.466 62.300 -0.164 0.000 1.015 133 V CB 2.415 34.138 31.823 -0.166 0.000 1.086 133 V HN -0.236 nan 8.190 nan 0.000 0.437 134 V N 6.098 125.882 119.914 -0.217 0.000 2.547 134 V HA 0.665 4.785 4.120 -0.000 0.000 0.299 134 V C 0.037 175.984 176.094 -0.245 0.000 1.040 134 V CA -0.396 61.760 62.300 -0.240 0.000 0.913 134 V CB 1.635 33.316 31.823 -0.237 0.000 0.992 134 V HN 0.967 nan 8.190 nan 0.000 0.449 135 M N 3.766 123.223 119.600 -0.238 0.000 2.457 135 M HA 0.692 5.172 4.480 -0.000 0.000 0.300 135 M C -0.952 175.234 176.300 -0.190 0.000 1.141 135 M CA 0.062 55.233 55.300 -0.215 0.000 0.901 135 M CB 2.344 34.813 32.600 -0.219 0.000 1.687 135 M HN 0.761 nan 8.290 nan 0.000 0.449 136 T N 1.856 116.319 114.554 -0.152 0.000 2.681 136 T HA 0.672 5.022 4.350 -0.000 0.000 0.296 136 T C -2.116 172.533 174.700 -0.086 0.000 1.157 136 T CA -0.489 61.542 62.100 -0.115 0.000 1.025 136 T CB 1.975 70.795 68.868 -0.079 0.000 1.441 136 T HN 0.662 nan 8.240 nan 0.000 0.504 137 V N 1.562 121.440 119.914 -0.060 0.000 2.604 137 V HA 0.858 4.978 4.120 -0.000 0.000 0.305 137 V C 0.241 176.336 176.094 0.001 0.000 1.043 137 V CA -0.354 61.923 62.300 -0.038 0.000 0.888 137 V CB 1.114 32.901 31.823 -0.060 0.000 0.995 137 V HN 1.255 nan 8.190 nan 0.000 0.429 138 A N 3.988 126.818 122.820 0.017 0.000 2.531 138 A HA 0.434 4.754 4.320 -0.000 0.000 0.236 138 A C 1.160 178.768 177.584 0.039 0.000 1.062 138 A CA 0.767 52.824 52.037 0.033 0.000 0.760 138 A CB 0.287 19.308 19.000 0.035 0.000 0.995 138 A HN 1.528 nan 8.150 nan 0.000 0.501 139 T N -1.325 113.254 114.554 0.041 0.000 2.964 139 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 139 T C 1.403 176.129 174.700 0.043 0.000 0.982 139 T CA 0.385 62.509 62.100 0.040 0.000 0.959 139 T CB -0.120 68.766 68.868 0.031 0.000 1.141 139 T HN 0.607 nan 8.240 nan 0.000 0.494 140 K N 1.430 121.856 120.400 0.043 0.000 2.074 140 K HA -0.031 4.289 4.320 -0.000 0.000 0.209 140 K C 2.449 179.083 176.600 0.057 0.000 1.048 140 K CA 1.702 58.014 56.287 0.042 0.000 0.926 140 K CB -0.702 31.827 32.500 0.048 0.000 0.713 140 K HN 0.500 nan 8.250 nan 0.000 0.444 141 G N 1.371 110.207 108.800 0.060 0.000 2.509 141 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 141 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 141 G C 1.467 176.412 174.900 0.075 0.000 1.124 141 G CA 0.178 45.316 45.100 0.063 0.000 0.776 141 G HN 0.141 nan 8.290 nan 0.000 0.547 142 I N 1.786 122.408 120.570 0.086 0.000 2.091 142 I HA -0.172 3.998 4.170 -0.000 0.000 0.239 142 I C 0.418 176.672 176.117 0.229 0.000 1.061 142 I CA 1.582 62.972 61.300 0.150 0.000 1.317 142 I CB -0.920 37.169 38.000 0.149 0.000 1.031 142 I HN 0.173 nan 8.210 nan 0.000 0.401 143 P HA -0.150 nan 4.420 nan 0.000 0.220 143 P C 1.963 179.369 177.300 0.176 0.000 1.148 143 P CA 1.543 64.739 63.100 0.160 0.000 0.803 143 P CB -0.002 31.746 31.700 0.080 0.000 0.782 144 L N -0.351 120.967 121.223 0.157 0.000 2.056 144 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 144 L C 2.871 179.849 176.870 0.181 0.000 1.078 144 L CA 1.580 56.535 54.840 0.191 0.000 0.749 144 L CB -1.177 41.013 42.059 0.220 0.000 0.901 144 L HN -0.054 nan 8.230 nan 0.000 0.433 145 A N -0.577 122.304 122.820 0.101 0.000 1.865 145 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 145 A C 2.066 179.617 177.584 -0.056 0.000 1.191 145 A CA 1.647 53.669 52.037 -0.026 0.000 0.623 145 A CB -1.015 17.911 19.000 -0.123 0.000 0.826 145 A HN 0.365 nan 8.150 nan 0.000 0.444 146 Y N -0.072 120.243 120.300 0.024 0.000 2.224 146 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 146 Y C 2.923 178.842 175.900 0.031 0.000 1.146 146 Y CA 1.106 59.213 58.100 0.011 0.000 1.182 146 Y CB -0.428 38.030 38.460 -0.003 0.000 0.983 146 Y HN 0.349 nan 8.280 nan 0.000 0.524 147 A N 0.023 122.969 122.820 0.211 0.000 1.877 147 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 147 A C 2.436 180.177 177.584 0.261 0.000 1.186 147 A CA 1.964 54.117 52.037 0.194 0.000 0.620 147 A CB -1.289 17.828 19.000 0.195 0.000 0.822 147 A HN 0.411 nan 8.150 nan 0.000 0.443 148 A N -0.279 122.689 122.820 0.248 0.000 1.898 148 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 148 A C 2.494 180.172 177.584 0.157 0.000 1.181 148 A CA 2.028 54.222 52.037 0.262 0.000 0.620 148 A CB -0.999 18.140 19.000 0.233 0.000 0.819 148 A HN 1.088 nan 8.150 nan 0.000 0.442 149 A N 0.359 123.203 122.820 0.040 0.000 1.972 149 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 149 A C 2.464 180.047 177.584 -0.002 0.000 1.169 149 A CA 2.205 54.220 52.037 -0.037 0.000 0.635 149 A CB -0.863 18.044 19.000 -0.156 0.000 0.810 149 A HN 0.932 nan 8.150 nan 0.000 0.446 150 S N -1.475 114.237 115.700 0.019 0.000 2.387 150 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 150 S C 1.803 176.371 174.600 -0.055 0.000 1.026 150 S CA 1.253 59.423 58.200 -0.049 0.000 0.972 150 S CB -0.816 62.315 63.200 -0.116 0.000 0.814 150 S HN 0.592 nan 8.310 nan 0.000 0.477 151 Y N 0.486 120.807 120.300 0.037 0.000 2.457 151 Y HA 0.250 4.800 4.550 -0.000 0.000 0.292 151 Y C 1.921 177.864 175.900 0.072 0.000 1.125 151 Y CA 0.235 58.371 58.100 0.061 0.000 1.254 151 Y CB 0.001 38.494 38.460 0.056 0.000 1.012 151 Y HN 0.255 nan 8.280 nan 0.000 0.555 152 L N 0.021 121.317 121.223 0.121 0.000 2.529 152 L HA 0.046 4.385 4.340 -0.000 0.000 0.223 152 L C 0.532 177.327 176.870 -0.126 0.000 1.113 152 L CA 0.497 55.259 54.840 -0.130 0.000 0.861 152 L CB -1.198 40.769 42.059 -0.154 0.000 1.012 152 L HN 0.311 nan 8.230 nan 0.000 0.461 153 N N -0.151 118.540 118.700 -0.014 0.000 2.756 153 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 153 N C -0.651 174.834 175.510 -0.042 0.000 1.062 153 N CA 0.904 53.951 53.050 -0.006 0.000 0.696 153 N CB -1.123 37.399 38.487 0.058 0.000 0.946 153 N HN 0.167 nan 8.380 nan 0.000 0.548 154 V N -2.951 116.922 119.914 -0.068 0.000 3.040 154 V HA 0.905 5.025 4.120 -0.000 0.000 0.312 154 V C -2.186 173.850 176.094 -0.096 0.000 1.115 154 V CA -1.636 60.614 62.300 -0.085 0.000 0.998 154 V CB 2.106 33.860 31.823 -0.115 0.000 1.042 154 V HN 0.075 nan 8.190 nan 0.000 0.433 155 P HA 0.406 nan 4.420 nan 0.000 0.274 155 P C -0.875 176.308 177.300 -0.194 0.000 1.256 155 P CA -0.262 62.772 63.100 -0.110 0.000 0.795 155 P CB 1.469 33.123 31.700 -0.077 0.000 1.038 156 V N 0.786 120.543 119.914 -0.262 0.000 2.555 156 V HA 0.300 4.420 4.120 -0.000 0.000 0.302 156 V C 0.175 176.123 176.094 -0.243 0.000 1.038 156 V CA -0.707 61.360 62.300 -0.389 0.000 0.887 156 V CB 2.105 33.380 31.823 -0.913 0.000 0.991 156 V HN 0.257 nan 8.190 nan 0.000 0.434 157 V N 5.906 125.689 119.914 -0.218 0.000 2.448 157 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 157 V C -0.328 175.684 176.094 -0.138 0.000 1.025 157 V CA -0.412 61.792 62.300 -0.159 0.000 0.859 157 V CB 1.865 33.573 31.823 -0.192 0.000 0.988 157 V HN 0.669 nan 8.190 nan 0.000 0.431 158 I N 5.202 125.727 120.570 -0.076 0.000 2.355 158 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 158 I C -0.146 175.949 176.117 -0.036 0.000 0.999 158 I CA -0.712 60.562 61.300 -0.043 0.000 1.163 158 I CB 1.799 39.809 38.000 0.017 0.000 1.316 158 I HN 0.262 nan 8.210 nan 0.000 0.454 159 V N 7.128 127.012 119.914 -0.050 0.000 2.614 159 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 159 V C 0.455 176.549 176.094 -0.001 0.000 1.049 159 V CA -0.415 61.864 62.300 -0.034 0.000 1.038 159 V CB 0.821 32.606 31.823 -0.062 0.000 0.980 159 V HN 0.595 nan 8.190 nan 0.000 0.481 160 R N 3.643 124.156 120.500 0.022 0.000 2.604 160 R HA 0.506 4.845 4.340 -0.000 0.000 0.287 160 R C -0.588 175.747 176.300 0.059 0.000 0.970 160 R CA -0.828 55.294 56.100 0.037 0.000 0.946 160 R CB 1.102 31.424 30.300 0.037 0.000 1.127 160 R HN 0.579 nan 8.270 nan 0.000 0.473 161 K N 2.830 123.270 120.400 0.068 0.000 2.292 161 K HA 0.238 4.558 4.320 -0.000 0.000 0.270 161 K C -0.358 176.282 176.600 0.066 0.000 1.062 161 K CA -0.341 56.004 56.287 0.097 0.000 0.916 161 K CB 0.746 33.312 32.500 0.110 0.000 1.166 161 K HN 0.738 nan 8.250 nan 0.000 0.458 169 S N 1.796 117.494 115.700 -0.002 0.000 2.714 169 S HA 0.446 4.916 4.470 -0.000 0.000 0.318 169 S C -0.402 174.194 174.600 -0.006 0.000 1.219 169 S CA 0.558 58.748 58.200 -0.016 0.000 1.175 169 S CB 0.416 63.598 63.200 -0.031 0.000 0.961 169 S HN 0.485 nan 8.310 nan 0.000 0.518 170 T N 3.872 118.423 114.554 -0.004 0.000 2.815 170 T HA 0.327 4.677 4.350 -0.000 0.000 0.289 170 T C 0.058 174.763 174.700 0.008 0.000 1.000 170 T CA -0.434 61.676 62.100 0.018 0.000 0.958 170 T CB 0.996 69.881 68.868 0.029 0.000 0.944 170 T HN 0.318 nan 8.240 nan 0.000 0.442 171 V N 3.791 123.717 119.914 0.019 0.000 2.649 171 V HA 0.516 4.636 4.120 -0.000 0.000 0.292 171 V C 0.314 176.447 176.094 0.066 0.000 1.055 171 V CA 0.094 62.400 62.300 0.011 0.000 1.023 171 V CB 1.625 33.446 31.823 -0.002 0.000 0.992 171 V HN 0.957 nan 8.190 nan 0.000 0.480 172 S N 4.669 120.399 115.700 0.050 0.000 2.632 172 S HA 0.783 5.252 4.470 -0.000 0.000 0.289 172 S C -1.150 173.491 174.600 0.069 0.000 1.115 172 S CA -0.540 57.699 58.200 0.064 0.000 0.889 172 S CB 1.917 65.146 63.200 0.049 0.000 1.116 172 S HN 0.432 nan 8.310 nan 0.000 0.486 173 I N 2.227 122.854 120.570 0.094 0.000 2.775 173 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 173 I C -1.123 175.091 176.117 0.160 0.000 1.287 173 I CA -0.661 60.706 61.300 0.111 0.000 1.029 173 I CB 2.307 40.372 38.000 0.109 0.000 1.282 173 I HN 0.606 nan 8.210 nan 0.000 0.426 174 N N 5.035 123.813 118.700 0.130 0.000 2.430 174 N HA 0.720 5.460 4.740 -0.000 0.000 0.298 174 N C -1.277 174.336 175.510 0.172 0.000 1.130 174 N CA -0.312 52.789 53.050 0.086 0.000 0.894 174 N CB 2.741 41.239 38.487 0.017 0.000 1.209 174 N HN 0.584 nan 8.380 nan 0.000 0.503 175 Y N -3.171 117.130 120.300 0.002 0.000 2.702 175 Y HA 0.518 5.068 4.550 -0.000 0.000 0.336 175 Y C -1.976 173.924 175.900 -0.000 0.000 1.203 175 Y CA -1.159 56.940 58.100 -0.002 0.000 1.072 175 Y CB 0.510 38.966 38.460 -0.006 0.000 1.327 175 Y HN 0.142 nan 8.280 nan 0.000 0.456 176 V N 2.382 122.305 119.914 0.015 0.000 2.513 176 V HA 0.603 4.722 4.120 -0.000 0.000 0.299 176 V C 0.125 176.289 176.094 0.116 0.000 1.035 176 V CA -0.328 61.935 62.300 -0.063 0.000 0.889 176 V CB 1.415 33.229 31.823 -0.016 0.000 0.988 176 V HN 0.968 nan 8.190 nan 0.000 0.440 177 S N 3.112 118.852 115.700 0.067 0.000 2.671 177 S HA 0.520 4.990 4.470 -0.000 0.000 0.272 177 S C 1.135 175.800 174.600 0.108 0.000 1.174 177 S CA 0.279 58.582 58.200 0.172 0.000 1.004 177 S CB 1.306 64.611 63.200 0.176 0.000 1.077 177 S HN 1.033 nan 8.310 nan 0.000 0.553 178 G N 0.012 108.888 108.800 0.127 0.000 3.523 178 G HA2 0.228 4.188 3.960 -0.000 0.000 0.270 178 G HA3 0.228 4.188 3.960 -0.000 0.000 0.270 178 G C 0.775 175.800 174.900 0.208 0.000 1.134 178 G CA 0.361 45.533 45.100 0.119 0.000 0.825 178 G HN 0.740 nan 8.290 nan 0.000 0.534 179 S N -1.653 114.157 115.700 0.183 0.000 2.520 179 S HA 0.440 4.910 4.470 -0.000 0.000 0.219 179 S C 0.597 175.237 174.600 0.067 0.000 1.028 179 S CA 0.241 58.531 58.200 0.149 0.000 0.921 179 S CB 0.749 64.000 63.200 0.085 0.000 0.844 179 S HN 0.281 nan 8.310 nan 0.000 0.495 180 S N 0.490 116.220 115.700 0.049 0.000 2.535 180 S HA 0.468 4.938 4.470 -0.000 0.000 0.272 180 S C -0.728 173.875 174.600 0.005 0.000 1.149 180 S CA -0.588 57.622 58.200 0.017 0.000 0.888 180 S CB 1.482 64.679 63.200 -0.006 0.000 1.110 180 S HN 0.130 nan 8.310 nan 0.000 0.463 181 N N 2.042 120.743 118.700 0.001 0.000 2.461 181 N HA 0.083 4.823 4.740 -0.000 0.000 0.188 181 N C 0.493 175.986 175.510 -0.027 0.000 1.134 181 N CA -0.041 53.005 53.050 -0.007 0.000 0.878 181 N CB 0.003 38.491 38.487 0.001 0.000 0.972 181 N HN 0.662 nan 8.380 nan 0.000 0.456 182 R N 0.340 120.817 120.500 -0.039 0.000 2.340 182 R HA 0.196 4.536 4.340 -0.000 0.000 0.300 182 R C -0.260 175.980 176.300 -0.101 0.000 1.069 182 R CA -0.443 55.623 56.100 -0.057 0.000 0.984 182 R CB 0.504 30.774 30.300 -0.050 0.000 1.003 182 R HN 0.057 nan 8.270 nan 0.000 0.459 183 I N 3.728 124.237 120.570 -0.101 0.000 2.741 183 I HA -0.117 4.053 4.170 -0.000 0.000 0.288 183 I C 0.623 176.613 176.117 -0.212 0.000 1.192 183 I CA 0.834 62.043 61.300 -0.152 0.000 1.426 183 I CB 0.423 38.365 38.000 -0.096 0.000 1.367 183 I HN 0.625 nan 8.210 nan 0.000 0.563 184 Q N 4.575 124.132 119.800 -0.404 0.000 2.306 184 Q HA 0.583 4.923 4.340 -0.000 0.000 0.269 184 Q C -0.848 174.919 176.000 -0.388 0.000 1.053 184 Q CA -0.860 54.682 55.803 -0.434 0.000 0.879 184 Q CB 2.317 30.690 28.738 -0.608 0.000 1.344 184 Q HN 0.532 nan 8.270 nan 0.000 0.464 185 T N 1.563 116.034 114.554 -0.138 0.000 2.881 185 T HA 0.604 4.954 4.350 -0.000 0.000 0.290 185 T C -0.531 174.281 174.700 0.187 0.000 1.000 185 T CA -0.745 61.385 62.100 0.049 0.000 0.978 185 T CB 0.819 69.703 68.868 0.027 0.000 0.997 185 T HN 0.531 nan 8.240 nan 0.000 0.443 186 M N 1.101 120.865 119.600 0.273 0.000 2.465 186 M HA 0.858 5.338 4.480 -0.000 0.000 0.316 186 M C -0.545 175.825 176.300 0.117 0.000 1.121 186 M CA -0.781 54.638 55.300 0.198 0.000 0.934 186 M CB 2.179 34.876 32.600 0.162 0.000 1.692 186 M HN 0.555 nan 8.290 nan 0.000 0.444 187 S N 2.183 117.933 115.700 0.084 0.000 2.627 187 S HA 0.935 5.404 4.470 -0.000 0.000 0.283 187 S C -1.348 173.296 174.600 0.074 0.000 1.127 187 S CA -0.882 57.366 58.200 0.079 0.000 0.863 187 S CB 2.353 65.593 63.200 0.068 0.000 1.121 187 S HN 0.873 nan 8.310 nan 0.000 0.479 188 L N 1.190 122.478 121.223 0.109 0.000 2.505 188 L HA 0.773 5.113 4.340 -0.000 0.000 0.266 188 L C -0.148 176.834 176.870 0.186 0.000 0.954 188 L CA -0.325 54.589 54.840 0.124 0.000 0.852 188 L CB 1.549 43.677 42.059 0.114 0.000 1.282 188 L HN 1.172 nan 8.230 nan 0.000 0.403 189 A N 3.380 126.280 122.820 0.133 0.000 2.520 189 A HA 0.305 4.625 4.320 -0.000 0.000 0.235 189 A C 0.796 178.501 177.584 0.201 0.000 1.065 189 A CA -0.032 52.077 52.037 0.120 0.000 0.764 189 A CB 0.250 19.297 19.000 0.077 0.000 1.002 189 A HN 0.795 nan 8.150 nan 0.000 0.502 190 K N 0.766 121.232 120.400 0.110 0.000 2.283 190 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 190 K C 2.028 178.717 176.600 0.149 0.000 1.048 190 K CA 1.908 58.234 56.287 0.064 0.000 0.948 190 K CB -0.201 32.256 32.500 -0.073 0.000 0.742 190 K HN 0.833 nan 8.250 nan 0.000 0.458 191 R N -0.797 119.769 120.500 0.109 0.000 2.200 191 R HA 0.162 4.502 4.340 -0.000 0.000 0.208 191 R C 1.409 177.767 176.300 0.098 0.000 1.033 191 R CA 0.982 57.134 56.100 0.086 0.000 1.000 191 R CB -0.301 30.029 30.300 0.050 0.000 0.906 191 R HN -0.149 nan 8.270 nan 0.000 0.462 192 S N 0.411 116.182 115.700 0.117 0.000 2.595 192 S HA 0.099 4.569 4.470 -0.000 0.000 0.235 192 S C 0.426 175.028 174.600 0.003 0.000 0.974 192 S CA 0.598 58.832 58.200 0.057 0.000 0.942 192 S CB -0.166 63.058 63.200 0.039 0.000 0.766 192 S HN 0.417 nan 8.310 nan 0.000 0.536 193 M N 0.688 120.328 119.600 0.065 0.000 2.449 193 M HA 0.208 4.688 4.480 -0.000 0.000 0.291 193 M C -1.763 174.598 176.300 0.102 0.000 1.148 193 M CA -0.523 54.754 55.300 -0.039 0.000 0.925 193 M CB 1.481 33.860 32.600 -0.368 0.000 1.767 193 M HN -0.139 nan 8.290 nan 0.000 0.503 194 K N 2.613 123.036 120.400 0.039 0.000 2.322 194 K HA 0.328 4.648 4.320 -0.000 0.000 0.283 194 K C -0.178 176.489 176.600 0.112 0.000 1.042 194 K CA -0.088 56.243 56.287 0.073 0.000 0.958 194 K CB 0.955 33.468 32.500 0.022 0.000 0.984 194 K HN 0.707 nan 8.250 nan 0.000 0.473 195 T N 1.142 115.787 114.554 0.153 0.000 2.900 195 T HA 0.274 4.624 4.350 -0.000 0.000 0.307 195 T C 1.082 175.828 174.700 0.076 0.000 1.065 195 T CA 0.255 62.450 62.100 0.158 0.000 1.105 195 T CB 0.914 69.845 68.868 0.105 0.000 0.979 195 T HN 0.931 nan 8.240 nan 0.000 0.544 196 G N 1.573 110.413 108.800 0.065 0.000 2.162 196 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 196 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 196 G C 0.207 175.109 174.900 0.004 0.000 0.976 196 G CA 0.315 45.432 45.100 0.028 0.000 0.655 196 G HN 1.708 nan 8.290 nan 0.000 0.533 197 S N 0.026 115.721 115.700 -0.008 0.000 2.562 197 S HA 0.589 5.059 4.470 -0.000 0.000 0.275 197 S C 0.052 174.613 174.600 -0.064 0.000 1.281 197 S CA -0.772 57.403 58.200 -0.042 0.000 1.045 197 S CB 1.541 64.703 63.200 -0.062 0.000 0.962 197 S HN 0.239 nan 8.310 nan 0.000 0.503 198 N N 1.846 120.504 118.700 -0.070 0.000 2.401 198 N HA 0.291 5.031 4.740 -0.000 0.000 0.255 198 N C -0.957 174.478 175.510 -0.126 0.000 1.110 198 N CA -0.229 52.769 53.050 -0.086 0.000 0.949 198 N CB 0.997 39.442 38.487 -0.071 0.000 1.110 198 N HN 0.496 nan 8.380 nan 0.000 0.490 199 V N 3.152 122.978 119.914 -0.148 0.000 2.398 199 V HA 0.273 4.393 4.120 -0.000 0.000 0.286 199 V C 0.088 176.038 176.094 -0.241 0.000 1.026 199 V CA -0.971 61.214 62.300 -0.191 0.000 0.868 199 V CB 1.512 33.220 31.823 -0.193 0.000 0.982 199 V HN 0.406 nan 8.190 nan 0.000 0.443 200 L N 7.222 128.271 121.223 -0.290 0.000 2.264 200 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 200 L C -0.328 176.323 176.870 -0.365 0.000 1.044 200 L CA 0.356 54.949 54.840 -0.413 0.000 0.807 200 L CB 0.598 42.373 42.059 -0.472 0.000 1.192 200 L HN 0.508 nan 8.230 nan 0.000 0.425 201 I N 6.048 126.399 120.570 -0.364 0.000 2.396 201 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 201 I C -0.404 175.510 176.117 -0.339 0.000 0.999 201 I CA -0.445 60.678 61.300 -0.295 0.000 1.310 201 I CB 1.246 39.108 38.000 -0.231 0.000 1.404 201 I HN 0.443 nan 8.210 nan 0.000 0.496 202 I N 4.974 125.375 120.570 -0.282 0.000 2.582 202 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 202 I C -0.786 175.241 176.117 -0.150 0.000 1.066 202 I CA -0.305 60.822 61.300 -0.289 0.000 1.053 202 I CB 1.882 39.714 38.000 -0.279 0.000 1.241 202 I HN 0.510 nan 8.210 nan 0.000 0.421 203 D N 2.667 123.012 120.400 -0.091 0.000 2.583 203 D HA 0.237 4.877 4.640 -0.000 0.000 0.248 203 D C 0.204 176.551 176.300 0.079 0.000 1.209 203 D CA -0.220 53.771 54.000 -0.014 0.000 0.848 203 D CB 2.373 43.142 40.800 -0.052 0.000 1.431 203 D HN 0.535 nan 8.370 nan 0.000 0.436 204 D N 0.046 120.512 120.400 0.111 0.000 2.110 204 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 204 D C 0.500 176.946 176.300 0.243 0.000 0.975 204 D CA 0.665 54.764 54.000 0.165 0.000 0.839 204 D CB 0.074 40.958 40.800 0.140 0.000 0.996 204 D HN 0.196 nan 8.370 nan 0.000 0.464 205 F N 0.426 120.391 119.950 0.024 0.000 2.547 205 F HA 0.521 5.047 4.527 -0.000 0.000 0.316 205 F C -1.284 174.497 175.800 -0.032 0.000 1.121 205 F CA -1.751 56.250 58.000 0.002 0.000 0.911 205 F CB 1.947 40.955 39.000 0.014 0.000 1.179 205 F HN -0.161 nan 8.300 nan 0.000 0.443 206 M N 7.961 127.240 119.600 -0.534 0.000 2.078 206 M HA 0.303 4.783 4.480 -0.000 0.000 0.320 206 M C -0.304 175.431 176.300 -0.942 0.000 0.969 206 M CA -0.129 54.812 55.300 -0.598 0.000 0.929 206 M CB 1.122 33.471 32.600 -0.418 0.000 1.504 206 M HN 0.907 nan 8.290 nan 0.000 0.419 207 K N 3.415 123.256 120.400 -0.932 0.000 2.230 207 K HA 0.348 4.668 4.320 -0.000 0.000 0.219 207 K C 1.323 177.716 176.600 -0.345 0.000 1.033 207 K CA 1.101 56.930 56.287 -0.763 0.000 0.937 207 K CB 0.129 32.225 32.500 -0.674 0.000 1.018 207 K HN 0.771 nan 8.250 nan 0.000 0.463 208 A N -0.178 122.508 122.820 -0.223 0.000 2.030 208 A HA 0.236 4.556 4.320 -0.000 0.000 0.215 208 A C 1.465 178.978 177.584 -0.117 0.000 1.164 208 A CA 1.254 53.221 52.037 -0.115 0.000 0.697 208 A CB -0.184 18.793 19.000 -0.039 0.000 0.827 208 A HN 0.718 nan 8.150 nan 0.000 0.457 209 G N -2.351 106.353 108.800 -0.159 0.000 2.176 209 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.232 209 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.232 209 G C 1.335 176.177 174.900 -0.097 0.000 0.986 209 G CA 0.789 45.795 45.100 -0.156 0.000 0.643 209 G HN 1.229 nan 8.290 nan 0.000 0.522 210 G N 0.158 108.935 108.800 -0.039 0.000 2.404 210 G HA2 0.013 3.973 3.960 -0.000 0.000 0.215 210 G HA3 0.013 3.973 3.960 -0.000 0.000 0.215 210 G C 1.702 176.566 174.900 -0.060 0.000 1.174 210 G CA 2.431 47.550 45.100 0.033 0.000 0.780 210 G HN 0.678 nan 8.290 nan 0.000 0.537 211 T N 1.507 115.986 114.554 -0.125 0.000 2.635 211 T HA -0.149 4.200 4.350 -0.000 0.000 0.267 211 T C 2.361 176.851 174.700 -0.350 0.000 1.040 211 T CA 1.352 63.217 62.100 -0.392 0.000 1.156 211 T CB -0.224 68.516 68.868 -0.214 0.000 0.863 211 T HN 0.230 nan 8.240 nan 0.000 0.430 212 I N 1.137 121.571 120.570 -0.228 0.000 2.394 212 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 212 I C 2.683 178.702 176.117 -0.162 0.000 1.136 212 I CA 0.835 62.017 61.300 -0.197 0.000 1.425 212 I CB -0.325 37.562 38.000 -0.187 0.000 1.079 212 I HN 0.288 nan 8.210 nan 0.000 0.425 213 N N 1.057 119.677 118.700 -0.134 0.000 2.188 213 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 213 N C 1.936 177.393 175.510 -0.088 0.000 1.018 213 N CA 1.447 54.447 53.050 -0.083 0.000 0.858 213 N CB -0.025 38.436 38.487 -0.043 0.000 0.989 213 N HN 0.392 nan 8.380 nan 0.000 0.426 214 G N 1.154 109.864 108.800 -0.150 0.000 2.418 214 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 214 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 214 G C 1.641 176.455 174.900 -0.143 0.000 1.158 214 G CA 0.512 45.520 45.100 -0.153 0.000 0.771 214 G HN 0.269 nan 8.290 nan 0.000 0.545 215 M N 0.046 119.530 119.600 -0.193 0.000 2.175 215 M HA 0.093 4.573 4.480 -0.000 0.000 0.264 215 M C 2.499 178.738 176.300 -0.102 0.000 1.063 215 M CA 1.087 56.297 55.300 -0.150 0.000 1.119 215 M CB -0.313 32.181 32.600 -0.177 0.000 1.377 215 M HN 0.177 nan 8.290 nan 0.000 0.415 216 I N 0.263 120.778 120.570 -0.092 0.000 2.286 216 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 216 I C 1.952 178.052 176.117 -0.029 0.000 1.115 216 I CA 0.907 62.171 61.300 -0.061 0.000 1.392 216 I CB -0.735 37.235 38.000 -0.050 0.000 1.065 216 I HN 0.367 nan 8.210 nan 0.000 0.418 217 N N 1.128 119.815 118.700 -0.021 0.000 2.135 217 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 217 N C 1.994 177.524 175.510 0.032 0.000 1.027 217 N CA 1.009 54.064 53.050 0.008 0.000 0.849 217 N CB -0.412 38.085 38.487 0.016 0.000 1.002 217 N HN 0.312 nan 8.380 nan 0.000 0.425 218 L N 1.184 122.424 121.223 0.028 0.000 2.081 218 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 218 L C 1.913 178.874 176.870 0.152 0.000 1.080 218 L CA 1.007 55.898 54.840 0.086 0.000 0.754 218 L CB -0.193 41.897 42.059 0.051 0.000 0.893 218 L HN 0.129 nan 8.230 nan 0.000 0.433 219 L N -0.727 120.530 121.223 0.057 0.000 2.265 219 L HA -0.222 4.117 4.340 -0.000 0.000 0.215 219 L C 2.204 179.153 176.870 0.133 0.000 1.117 219 L CA 0.873 55.748 54.840 0.058 0.000 0.782 219 L CB -0.781 41.253 42.059 -0.041 0.000 0.914 219 L HN 0.370 nan 8.230 nan 0.000 0.441 220 D N 0.695 121.151 120.400 0.094 0.000 2.117 220 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 220 D C 1.532 177.886 176.300 0.090 0.000 0.987 220 D CA 1.010 55.051 54.000 0.070 0.000 0.829 220 D CB 0.124 40.948 40.800 0.040 0.000 0.961 220 D HN 0.335 nan 8.370 nan 0.000 0.460 221 E N -0.688 119.582 120.200 0.116 0.000 2.428 221 E HA -0.107 4.243 4.350 -0.000 0.000 0.199 221 E C 0.163 176.697 176.600 -0.110 0.000 1.172 221 E CA 0.299 56.706 56.400 0.012 0.000 0.941 221 E CB -0.281 29.413 29.700 -0.011 0.000 1.001 221 E HN 0.431 nan 8.360 nan 0.000 0.501 222 F N -0.121 119.816 119.950 -0.021 0.000 3.051 222 F HA 0.133 4.660 4.527 -0.000 0.000 0.341 222 F C 0.663 176.449 175.800 -0.023 0.000 1.227 222 F CA -0.615 57.371 58.000 -0.023 0.000 1.030 222 F CB -0.163 38.820 39.000 -0.029 0.000 1.381 222 F HN -0.026 nan 8.300 nan 0.000 0.507 223 N N 1.199 119.976 118.700 0.128 0.000 2.716 223 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 223 N C -0.209 175.346 175.510 0.074 0.000 1.033 223 N CA 0.261 53.353 53.050 0.071 0.000 0.727 223 N CB -0.413 38.099 38.487 0.042 0.000 0.950 223 N HN 0.299 nan 8.380 nan 0.000 0.541 224 A N 0.722 123.596 122.820 0.091 0.000 2.279 224 A HA 0.596 4.916 4.320 -0.000 0.000 0.303 224 A C -0.164 177.417 177.584 -0.005 0.000 1.108 224 A CA -0.496 51.557 52.037 0.028 0.000 0.830 224 A CB 0.616 19.605 19.000 -0.017 0.000 1.106 224 A HN 0.494 nan 8.150 nan 0.000 0.493 225 N N 0.283 118.964 118.700 -0.032 0.000 2.321 225 N HA 0.354 5.094 4.740 -0.000 0.000 0.299 225 N C -1.178 174.292 175.510 -0.067 0.000 1.048 225 N CA -0.473 52.555 53.050 -0.038 0.000 0.836 225 N CB 1.968 40.439 38.487 -0.028 0.000 1.269 225 N HN 0.272 nan 8.380 nan 0.000 0.486 226 V N 1.915 121.791 119.914 -0.064 0.000 2.415 226 V HA 0.120 4.240 4.120 -0.000 0.000 0.267 226 V C 1.379 177.418 176.094 -0.091 0.000 1.042 226 V CA 0.060 62.305 62.300 -0.091 0.000 1.000 226 V CB 0.303 32.083 31.823 -0.072 0.000 1.015 226 V HN 0.871 nan 8.190 nan 0.000 0.478 227 A N 4.229 126.967 122.820 -0.138 0.000 2.081 227 A HA 0.602 4.922 4.320 -0.000 0.000 0.214 227 A C 1.091 178.568 177.584 -0.178 0.000 1.158 227 A CA 0.879 52.839 52.037 -0.129 0.000 0.724 227 A CB 0.059 18.970 19.000 -0.148 0.000 0.826 227 A HN 1.160 nan 8.150 nan 0.000 0.463 228 G N -1.512 107.101 108.800 -0.312 0.000 2.355 228 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 228 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 228 G C -1.565 173.028 174.900 -0.513 0.000 1.507 228 G CA -0.668 44.152 45.100 -0.466 0.000 0.823 228 G HN 0.222 nan 8.290 nan 0.000 0.569 229 I N 0.452 120.839 120.570 -0.306 0.000 2.534 229 I HA 0.652 4.821 4.170 -0.000 0.000 0.288 229 I C 0.275 176.344 176.117 -0.080 0.000 1.077 229 I CA -0.814 60.366 61.300 -0.200 0.000 1.051 229 I CB 2.533 40.530 38.000 -0.004 0.000 1.234 229 I HN 0.787 nan 8.210 nan 0.000 0.425 230 G N 5.264 113.893 108.800 -0.286 0.000 2.643 230 G HA2 0.700 4.660 3.960 -0.000 0.000 0.305 230 G HA3 0.700 4.660 3.960 -0.000 0.000 0.305 230 G C -1.062 173.692 174.900 -0.243 0.000 1.387 230 G CA -0.578 44.335 45.100 -0.313 0.000 0.982 230 G HN 0.498 nan 8.290 nan 0.000 0.501 231 V N 1.425 121.426 119.914 0.145 0.000 2.914 231 V HA 0.628 4.748 4.120 -0.000 0.000 0.314 231 V C 0.897 177.233 176.094 0.404 0.000 1.084 231 V CA -0.898 61.527 62.300 0.209 0.000 0.963 231 V CB 1.724 33.596 31.823 0.082 0.000 1.025 231 V HN 0.665 nan 8.190 nan 0.000 0.432 232 L N 3.677 125.104 121.223 0.339 0.000 2.049 232 L HA 0.348 4.687 4.340 -0.000 0.000 0.203 232 L C 0.599 177.580 176.870 0.185 0.000 1.074 232 L CA 1.963 56.947 54.840 0.239 0.000 0.749 232 L CB 0.259 42.420 42.059 0.169 0.000 0.907 232 L HN 0.634 nan 8.230 nan 0.000 0.439 233 V N 0.635 120.685 119.914 0.227 0.000 2.656 233 V HA 0.414 4.534 4.120 -0.000 0.000 0.307 233 V C -0.762 175.532 176.094 0.334 0.000 1.051 233 V CA -0.743 61.718 62.300 0.268 0.000 0.893 233 V CB 1.646 33.611 31.823 0.236 0.000 0.999 233 V HN 0.419 nan 8.190 nan 0.000 0.426 234 E N 3.248 123.597 120.200 0.249 0.000 2.222 234 E HA 0.824 5.174 4.350 -0.000 0.000 0.267 234 E C -0.546 176.142 176.600 0.148 0.000 0.884 234 E CA -0.874 55.586 56.400 0.100 0.000 0.764 234 E CB 2.228 31.991 29.700 0.105 0.000 1.169 234 E HN 0.793 nan 8.360 nan 0.000 0.413 235 A N 2.894 125.711 122.820 -0.004 0.000 2.440 235 A HA 0.109 4.429 4.320 -0.000 0.000 0.251 235 A C 0.235 177.845 177.584 0.044 0.000 1.089 235 A CA -0.333 51.741 52.037 0.062 0.000 0.779 235 A CB 0.270 19.223 19.000 -0.080 0.000 1.022 235 A HN 0.829 nan 8.150 nan 0.000 0.492 236 E N 0.832 121.074 120.200 0.069 0.000 2.452 236 E HA 0.286 4.636 4.350 -0.000 0.000 0.261 236 E C 1.350 177.975 176.600 0.042 0.000 0.987 236 E CA 1.254 57.692 56.400 0.062 0.000 0.926 236 E CB 0.096 29.830 29.700 0.056 0.000 0.934 236 E HN 1.362 nan 8.360 nan 0.000 0.452 237 G N 2.630 111.461 108.800 0.051 0.000 2.199 237 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 237 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 237 G C 0.826 175.746 174.900 0.033 0.000 0.982 237 G CA 0.292 45.416 45.100 0.040 0.000 0.632 237 G HN 0.592 nan 8.290 nan 0.000 0.529 238 V N 1.986 121.911 119.914 0.019 0.000 2.809 238 V HA 0.027 4.147 4.120 -0.000 0.000 0.256 238 V C 2.418 178.539 176.094 0.045 0.000 1.080 238 V CA 2.861 65.151 62.300 -0.017 0.000 1.102 238 V CB -0.380 31.375 31.823 -0.113 0.000 0.705 238 V HN 0.730 nan 8.190 nan 0.000 0.475 239 D N -0.262 120.224 120.400 0.143 0.000 2.389 239 D HA -0.218 4.422 4.640 -0.000 0.000 0.221 239 D C 1.359 177.746 176.300 0.145 0.000 0.974 239 D CA 1.367 55.515 54.000 0.247 0.000 0.923 239 D CB -0.279 40.655 40.800 0.223 0.000 0.892 239 D HN 0.677 nan 8.370 nan 0.000 0.518 240 E N -0.754 119.496 120.200 0.083 0.000 2.538 240 E HA 0.241 4.591 4.350 -0.000 0.000 0.207 240 E C 0.841 177.464 176.600 0.039 0.000 1.002 240 E CA -0.221 56.212 56.400 0.055 0.000 0.952 240 E CB 0.476 30.199 29.700 0.040 0.000 1.031 240 E HN 0.234 nan 8.360 nan 0.000 0.476 241 R N 0.378 120.898 120.500 0.032 0.000 2.508 241 R HA 0.298 4.637 4.340 -0.000 0.000 0.300 241 R C -0.522 175.782 176.300 0.008 0.000 0.970 241 R CA -0.132 55.974 56.100 0.010 0.000 1.102 241 R CB 0.824 31.116 30.300 -0.013 0.000 1.246 241 R HN -0.072 nan 8.270 nan 0.000 0.539 242 L N 0.248 121.493 121.223 0.037 0.000 2.464 242 L HA 0.240 4.580 4.340 -0.000 0.000 0.266 242 L C 0.509 177.434 176.870 0.091 0.000 0.965 242 L CA -0.630 54.237 54.840 0.046 0.000 0.833 242 L CB 2.262 44.336 42.059 0.024 0.000 1.296 242 L HN -0.062 nan 8.230 nan 0.000 0.405 243 V N -0.716 119.239 119.914 0.068 0.000 3.354 243 V HA 0.297 4.417 4.120 -0.000 0.000 0.258 243 V C 0.258 176.399 176.094 0.079 0.000 1.159 243 V CA 0.347 62.686 62.300 0.065 0.000 1.125 243 V CB -0.447 31.400 31.823 0.039 0.000 0.774 243 V HN 0.794 nan 8.190 nan 0.000 0.464 244 D N 2.024 122.483 120.400 0.099 0.000 2.302 244 D HA 0.256 4.896 4.640 -0.000 0.000 0.248 244 D C 0.075 176.482 176.300 0.178 0.000 1.094 244 D CA -0.199 53.866 54.000 0.109 0.000 0.897 244 D CB 0.814 41.664 40.800 0.084 0.000 1.200 244 D HN 0.475 nan 8.370 nan 0.000 0.429 245 E N 1.779 122.057 120.200 0.131 0.000 2.384 245 E HA 0.123 4.473 4.350 -0.000 0.000 0.266 245 E C -1.255 175.491 176.600 0.243 0.000 1.012 245 E CA -0.273 56.201 56.400 0.123 0.000 0.901 245 E CB 0.402 30.172 29.700 0.116 0.000 0.967 245 E HN 0.532 nan 8.360 nan 0.000 0.435 246 Y N 1.434 121.882 120.300 0.247 0.000 2.597 246 Y HA 0.467 5.017 4.550 -0.000 0.000 0.340 246 Y C -1.163 174.901 175.900 0.272 0.000 1.097 246 Y CA -1.387 56.838 58.100 0.208 0.000 1.037 246 Y CB 1.155 39.669 38.460 0.090 0.000 1.305 246 Y HN 0.387 nan 8.280 nan 0.000 0.463 247 M N 4.032 123.773 119.600 0.235 0.000 2.294 247 M HA 0.608 5.088 4.480 -0.000 0.000 0.335 247 M C -1.184 175.301 176.300 0.309 0.000 1.079 247 M CA -0.420 54.858 55.300 -0.036 0.000 0.982 247 M CB 1.660 33.764 32.600 -0.827 0.000 1.651 247 M HN 1.007 nan 8.290 nan 0.000 0.437 248 S N 4.696 120.614 115.700 0.364 0.000 2.568 248 S HA 0.559 5.029 4.470 -0.000 0.000 0.302 248 S C 0.446 175.248 174.600 0.336 0.000 1.082 248 S CA -1.021 57.409 58.200 0.383 0.000 1.009 248 S CB 1.736 65.183 63.200 0.412 0.000 1.069 248 S HN 0.851 nan 8.310 nan 0.000 0.500 249 L N 0.278 121.636 121.223 0.225 0.000 2.221 249 L HA 0.388 4.728 4.340 -0.000 0.000 0.202 249 L C -0.093 176.842 176.870 0.108 0.000 1.074 249 L CA 0.682 55.548 54.840 0.043 0.000 0.795 249 L CB -0.272 41.706 42.059 -0.135 0.000 0.960 249 L HN 0.537 nan 8.230 nan 0.000 0.458 250 L N -0.948 120.352 121.223 0.129 0.000 2.388 250 L HA 0.422 4.762 4.340 -0.000 0.000 0.264 250 L C -0.715 176.247 176.870 0.154 0.000 0.998 250 L CA -0.362 54.549 54.840 0.118 0.000 0.817 250 L CB 2.342 44.424 42.059 0.039 0.000 1.338 250 L HN -0.224 nan 8.230 nan 0.000 0.414 251 T N 2.773 117.409 114.554 0.137 0.000 2.794 251 T HA 0.508 4.858 4.350 -0.000 0.000 0.280 251 T C -0.749 174.013 174.700 0.104 0.000 0.987 251 T CA -0.314 61.867 62.100 0.135 0.000 0.993 251 T CB 1.544 70.487 68.868 0.124 0.000 0.939 251 T HN 0.258 nan 8.240 nan 0.000 0.449 252 L N 3.687 124.984 121.223 0.122 0.000 2.265 252 L HA 0.551 4.891 4.340 -0.000 0.000 0.289 252 L C 0.101 177.019 176.870 0.080 0.000 1.033 252 L CA -0.004 54.888 54.840 0.087 0.000 0.814 252 L CB 0.980 43.097 42.059 0.098 0.000 1.203 252 L HN 0.524 nan 8.230 nan 0.000 0.423 253 S N 2.299 118.031 115.700 0.053 0.000 2.576 253 S HA 0.166 4.636 4.470 -0.000 0.000 0.276 253 S C 0.144 174.770 174.600 0.042 0.000 1.339 253 S CA -0.427 57.800 58.200 0.046 0.000 1.039 253 S CB 0.473 63.693 63.200 0.035 0.000 0.902 253 S HN 0.740 nan 8.310 nan 0.000 0.516 254 T N 3.181 117.759 114.554 0.040 0.000 2.571 254 T HA -0.071 4.279 4.350 -0.000 0.000 0.239 254 T C 0.586 175.306 174.700 0.033 0.000 1.092 254 T CA 0.182 62.305 62.100 0.038 0.000 1.546 254 T CB -1.087 67.801 68.868 0.033 0.000 1.090 254 T HN 0.518 nan 8.240 nan 0.000 0.510 255 I N 3.377 123.965 120.570 0.032 0.000 2.943 255 I HA -0.114 4.056 4.170 -0.000 0.000 0.296 255 I C 0.656 176.792 176.117 0.031 0.000 1.220 255 I CA 0.106 61.422 61.300 0.027 0.000 1.409 255 I CB 0.199 38.212 38.000 0.022 0.000 1.374 255 I HN 0.396 nan 8.210 nan 0.000 0.545 256 N N 7.170 125.885 118.700 0.025 0.000 2.605 256 N HA 0.099 4.839 4.740 -0.000 0.000 0.258 256 N C 0.813 176.338 175.510 0.024 0.000 1.156 256 N CA -0.602 52.463 53.050 0.025 0.000 1.008 256 N CB 0.603 39.102 38.487 0.020 0.000 1.354 256 N HN 0.584 nan 8.380 nan 0.000 0.509 257 M N 1.948 121.566 119.600 0.031 0.000 2.088 257 M HA -0.221 4.259 4.480 -0.000 0.000 0.256 257 M C 2.041 178.354 176.300 0.021 0.000 1.071 257 M CA 1.629 56.947 55.300 0.030 0.000 1.097 257 M CB -1.014 31.608 32.600 0.038 0.000 1.315 257 M HN 0.235 nan 8.290 nan 0.000 0.406 258 K N 1.015 121.428 120.400 0.020 0.000 2.049 258 K HA -0.183 4.137 4.320 -0.000 0.000 0.219 258 K C 0.560 177.167 176.600 0.012 0.000 1.056 258 K CA 1.915 58.211 56.287 0.015 0.000 0.946 258 K CB -0.472 32.037 32.500 0.015 0.000 0.723 258 K HN 0.515 nan 8.250 nan 0.000 0.453 259 E N 1.484 121.691 120.200 0.012 0.000 2.175 259 E HA 0.108 4.458 4.350 -0.000 0.000 0.278 259 E C -0.846 175.760 176.600 0.009 0.000 0.969 259 E CA -0.223 56.182 56.400 0.009 0.000 0.796 259 E CB 1.127 30.832 29.700 0.008 0.000 1.104 259 E HN 0.049 nan 8.360 nan 0.000 0.395 260 K N 2.449 122.852 120.400 0.006 0.000 2.086 260 K HA 0.055 4.375 4.320 -0.000 0.000 0.215 260 K C -0.161 176.442 176.600 0.005 0.000 1.207 260 K CA 0.087 56.376 56.287 0.004 0.000 1.206 260 K CB -0.500 32.000 32.500 -0.000 0.000 1.253 260 K HN 0.318 nan 8.250 nan 0.000 0.234 261 S N 1.315 117.020 115.700 0.008 0.000 2.526 261 S HA 0.672 5.142 4.470 -0.000 0.000 0.293 261 S C -0.595 174.011 174.600 0.009 0.000 1.092 261 S CA -1.017 57.187 58.200 0.007 0.000 0.980 261 S CB 1.883 65.088 63.200 0.008 0.000 1.048 261 S HN 0.436 nan 8.310 nan 0.000 0.483 262 I N 1.181 121.756 120.570 0.007 0.000 2.644 262 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 262 I C -1.763 174.358 176.117 0.006 0.000 1.180 262 I CA -0.566 60.738 61.300 0.007 0.000 1.040 262 I CB 1.959 39.961 38.000 0.002 0.000 1.255 262 I HN 0.868 nan 8.210 nan 0.000 0.422 263 E N 8.007 128.213 120.200 0.010 0.000 2.176 263 E HA 0.532 4.882 4.350 -0.000 0.000 0.267 263 E C -1.208 175.402 176.600 0.016 0.000 0.893 263 E CA -0.770 55.638 56.400 0.012 0.000 0.761 263 E CB 2.489 32.200 29.700 0.017 0.000 1.133 263 E HN 0.334 nan 8.360 nan 0.000 0.409 264 I N 2.713 123.291 120.570 0.012 0.000 2.465 264 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 264 I C -0.209 175.922 176.117 0.024 0.000 1.014 264 I CA -0.819 60.491 61.300 0.016 0.000 1.093 264 I CB 1.405 39.404 38.000 -0.003 0.000 1.267 264 I HN 0.575 nan 8.210 nan 0.000 0.431 265 Q N 3.236 123.063 119.800 0.045 0.000 2.552 265 Q HA 0.465 4.804 4.340 -0.000 0.000 0.289 265 Q C -0.383 175.671 176.000 0.090 0.000 1.097 265 Q CA -0.829 55.007 55.803 0.055 0.000 0.812 265 Q CB 1.508 30.279 28.738 0.054 0.000 1.460 265 Q HN 0.441 nan 8.270 nan 0.000 0.452 266 N N -0.640 118.131 118.700 0.117 0.000 2.374 266 N HA 0.174 4.914 4.740 -0.000 0.000 0.241 266 N C -0.157 175.489 175.510 0.227 0.000 1.262 266 N CA 0.316 53.501 53.050 0.225 0.000 0.880 266 N CB 0.460 39.080 38.487 0.221 0.000 1.105 266 N HN 0.601 nan 8.380 nan 0.000 0.438 267 G N 0.351 109.366 108.800 0.358 0.000 2.574 267 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.248 267 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.248 267 G C 0.572 175.649 174.900 0.297 0.000 1.422 267 G CA -0.311 44.980 45.100 0.318 0.000 1.051 267 G HN 0.776 nan 8.290 nan 0.000 0.560 268 N N -0.752 118.123 118.700 0.291 0.000 2.322 268 N HA 0.003 4.743 4.740 -0.000 0.000 0.194 268 N C 1.540 177.224 175.510 0.289 0.000 1.126 268 N CA 0.546 53.719 53.050 0.206 0.000 0.845 268 N CB -0.509 38.081 38.487 0.173 0.000 0.976 268 N HN 0.512 nan 8.380 nan 0.000 0.475 269 F N -0.751 119.356 119.950 0.261 0.000 2.184 269 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 269 F C 1.485 177.584 175.800 0.498 0.000 1.076 269 F CA 0.474 58.683 58.000 0.348 0.000 1.295 269 F CB -0.520 38.635 39.000 0.259 0.000 1.026 269 F HN -0.006 nan 8.300 nan 0.000 0.494 270 L N 1.239 122.146 121.223 -0.527 0.000 2.127 270 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 270 L C 2.534 179.444 176.870 0.067 0.000 1.089 270 L CA 1.355 56.022 54.840 -0.288 0.000 0.757 270 L CB -1.133 40.623 42.059 -0.504 0.000 0.899 270 L HN 0.204 nan 8.230 nan 0.000 0.434 271 R N -1.754 118.768 120.500 0.037 0.000 2.200 271 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 271 R C 1.623 177.822 176.300 -0.169 0.000 1.127 271 R CA 1.084 57.125 56.100 -0.099 0.000 0.989 271 R CB -0.351 29.802 30.300 -0.245 0.000 0.869 271 R HN 0.282 nan 8.270 nan 0.000 0.459 272 F N -1.177 118.776 119.950 0.005 0.000 2.765 272 F HA 0.192 4.719 4.527 -0.000 0.000 0.302 272 F C 0.822 176.467 175.800 -0.258 0.000 1.111 272 F CA -0.081 57.838 58.000 -0.134 0.000 1.359 272 F CB 0.077 38.935 39.000 -0.237 0.000 1.097 272 F HN -0.188 nan 8.300 nan 0.000 0.577 273 F N 0.061 120.066 119.950 0.093 0.000 2.364 273 F HA 0.277 4.804 4.527 -0.000 0.000 0.242 273 F C 1.753 177.555 175.800 0.004 0.000 0.885 273 F CA -0.552 57.478 58.000 0.050 0.000 1.095 273 F CB -0.117 38.912 39.000 0.049 0.000 2.077 273 F HN -0.523 nan 8.300 nan 0.000 0.628 274 K N 0.636 121.173 120.400 0.229 0.000 2.616 274 K HA -0.044 4.276 4.320 -0.000 0.000 0.192 274 K C 0.433 177.063 176.600 0.050 0.000 1.031 274 K CA 0.554 56.900 56.287 0.098 0.000 1.004 274 K CB -0.876 31.678 32.500 0.090 0.000 0.810 274 K HN 0.283 nan 8.250 nan 0.000 0.497 275 D N 0.104 120.533 120.400 0.048 0.000 2.352 275 D HA -0.041 4.599 4.640 -0.000 0.000 0.232 275 D C 0.087 176.365 176.300 -0.036 0.000 1.055 275 D CA 0.268 54.264 54.000 -0.006 0.000 0.891 275 D CB 0.042 40.828 40.800 -0.024 0.000 0.897 275 D HN 0.153 nan 8.370 nan 0.000 0.529 276 N N 0.000 118.682 118.700 -0.030 0.000 1.763 276 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 276 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 276 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 276 N HN 0.000 nan 8.380 nan 0.000 0.667