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 3d79_1_A DATA FIRST_RESID 5 DATA SEQUENCE IKHPLSKKDV KEIIAQLSQM FGEEIARKML NKKDEVKVAE FDKTTEIILV DATA SEQUENCE NDKPMFIRRK DLIFPLVIAL YNLSDEEDLR KWPRRVVVDE GAVPHILNGA DATA SEQUENCE DVMAPGIVDA DEGIKEGDFV FVVEEKYGRP LAIGIALMSG KVMKEKNRGK DATA SEQUENCE AVKVIHHARD KIWEVTA 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 175.991 176.117 -0.210 0.000 1.063 5 I CA 0.000 61.217 61.300 -0.138 0.000 1.566 5 I CB 0.000 37.885 38.000 -0.192 0.000 1.214 6 K N 4.789 125.054 120.400 -0.224 0.000 2.248 6 K HA 0.504 4.820 4.320 -0.006 0.000 0.281 6 K C -0.831 175.602 176.600 -0.279 0.000 1.054 6 K CA -0.588 55.599 56.287 -0.167 0.000 0.903 6 K CB 0.953 33.406 32.500 -0.080 0.000 1.077 6 K HN 0.511 nan 8.250 nan 0.000 0.474 7 H N 3.210 122.289 119.070 0.015 0.000 2.472 7 H HA 0.249 4.802 4.556 -0.006 0.000 0.338 7 H C -2.273 173.067 175.328 0.019 0.000 1.133 7 H CA -2.179 53.879 56.048 0.016 0.000 1.216 7 H CB 1.534 31.307 29.762 0.018 0.000 1.497 7 H HN 0.407 nan 8.280 nan 0.000 0.500 8 P HA 0.018 nan 4.420 nan 0.000 0.271 8 P C -0.143 177.206 177.300 0.083 0.000 1.216 8 P CA -0.410 62.739 63.100 0.082 0.000 0.776 8 P CB 1.103 32.840 31.700 0.061 0.000 0.881 9 L N 3.081 124.345 121.223 0.069 0.000 2.326 9 L HA 0.227 4.563 4.340 -0.006 0.000 0.278 9 L C 0.810 177.708 176.870 0.047 0.000 1.092 9 L CA 0.132 55.009 54.840 0.062 0.000 0.810 9 L CB 0.873 42.973 42.059 0.068 0.000 1.153 9 L HN 0.466 nan 8.230 nan 0.000 0.439 10 S N 3.212 118.935 115.700 0.039 0.000 2.579 10 S HA 0.076 4.543 4.470 -0.006 0.000 0.275 10 S C 1.142 175.758 174.600 0.028 0.000 1.345 10 S CA 0.043 58.261 58.200 0.030 0.000 1.031 10 S CB 0.597 63.810 63.200 0.023 0.000 0.892 10 S HN 0.767 nan 8.310 nan 0.000 0.529 11 K N 1.754 122.168 120.400 0.024 0.000 2.063 11 K HA -0.208 4.108 4.320 -0.006 0.000 0.208 11 K C 2.163 178.774 176.600 0.018 0.000 1.048 11 K CA 1.747 58.047 56.287 0.021 0.000 0.928 11 K CB -0.291 32.219 32.500 0.017 0.000 0.713 11 K HN 0.754 nan 8.250 nan 0.000 0.442 12 K N 0.352 120.761 120.400 0.016 0.000 2.032 12 K HA -0.204 4.113 4.320 -0.006 0.000 0.209 12 K C 1.322 177.931 176.600 0.015 0.000 1.048 12 K CA 2.195 58.490 56.287 0.014 0.000 0.927 12 K CB -0.112 32.396 32.500 0.013 0.000 0.712 12 K HN 0.181 nan 8.250 nan 0.000 0.441 13 D N 0.309 120.721 120.400 0.019 0.000 2.144 13 D HA -0.120 4.517 4.640 -0.006 0.000 0.200 13 D C 1.988 178.299 176.300 0.017 0.000 0.978 13 D CA 0.908 54.921 54.000 0.020 0.000 0.833 13 D CB -0.187 40.630 40.800 0.028 0.000 0.961 13 D HN 0.038 nan 8.370 nan 0.000 0.470 14 V N 1.085 121.013 119.914 0.024 0.000 2.287 14 V HA -0.262 3.855 4.120 -0.006 0.000 0.248 14 V C 2.283 178.383 176.094 0.009 0.000 1.053 14 V CA 1.650 63.965 62.300 0.025 0.000 1.027 14 V CB -0.364 31.480 31.823 0.035 0.000 0.646 14 V HN 0.198 nan 8.190 nan 0.000 0.447 15 K N -0.324 120.082 120.400 0.010 0.000 2.097 15 K HA -0.227 4.089 4.320 -0.006 0.000 0.206 15 K C 2.218 178.817 176.600 -0.002 0.000 1.049 15 K CA 1.547 57.837 56.287 0.005 0.000 0.933 15 K CB -0.164 32.340 32.500 0.008 0.000 0.717 15 K HN 0.348 nan 8.250 nan 0.000 0.442 16 E N 1.444 121.643 120.200 -0.002 0.000 2.106 16 E HA -0.100 4.247 4.350 -0.006 0.000 0.192 16 E C 1.668 178.254 176.600 -0.024 0.000 0.984 16 E CA 1.019 57.416 56.400 -0.005 0.000 0.806 16 E CB -0.121 29.582 29.700 0.004 0.000 0.750 16 E HN 0.242 nan 8.360 nan 0.000 0.458 17 I N 0.097 120.638 120.570 -0.048 0.000 2.179 17 I HA -0.263 3.903 4.170 -0.006 0.000 0.242 17 I C 2.264 178.308 176.117 -0.122 0.000 1.088 17 I CA 0.998 62.222 61.300 -0.127 0.000 1.357 17 I CB -0.289 37.594 38.000 -0.194 0.000 1.051 17 I HN 0.130 nan 8.210 nan 0.000 0.409 18 I N 0.878 121.409 120.570 -0.064 0.000 2.163 18 I HA -0.334 3.833 4.170 -0.006 0.000 0.243 18 I C 2.830 178.938 176.117 -0.016 0.000 1.085 18 I CA 1.486 62.767 61.300 -0.032 0.000 1.347 18 I CB -0.530 37.467 38.000 -0.005 0.000 1.044 18 I HN 0.210 nan 8.210 nan 0.000 0.408 19 A N 0.163 122.976 122.820 -0.011 0.000 1.883 19 A HA -0.283 4.034 4.320 -0.006 0.000 0.217 19 A C 2.267 179.853 177.584 0.005 0.000 1.186 19 A CA 1.776 53.813 52.037 -0.001 0.000 0.624 19 A CB -0.688 18.312 19.000 0.001 0.000 0.822 19 A HN 0.485 nan 8.150 nan 0.000 0.444 20 Q N -0.556 119.244 119.800 0.001 0.000 2.050 20 Q HA -0.111 4.225 4.340 -0.006 0.000 0.202 20 Q C 2.151 178.176 176.000 0.041 0.000 0.980 20 Q CA 1.538 57.355 55.803 0.024 0.000 0.840 20 Q CB -0.342 28.415 28.738 0.031 0.000 0.898 20 Q HN 0.688 nan 8.270 nan 0.000 0.424 21 L N 0.086 121.326 121.223 0.029 0.000 2.046 21 L HA -0.193 4.143 4.340 -0.006 0.000 0.208 21 L C 2.473 179.430 176.870 0.145 0.000 1.077 21 L CA 0.911 55.832 54.840 0.135 0.000 0.747 21 L CB -0.359 41.741 42.059 0.068 0.000 0.896 21 L HN 0.135 nan 8.230 nan 0.000 0.432 22 S N -0.847 114.891 115.700 0.064 0.000 2.382 22 S HA -0.259 4.207 4.470 -0.006 0.000 0.228 22 S C 1.912 176.526 174.600 0.023 0.000 1.027 22 S CA 1.279 59.505 58.200 0.043 0.000 0.991 22 S CB -0.206 63.006 63.200 0.020 0.000 0.823 22 S HN 0.435 nan 8.310 nan 0.000 0.469 23 Q N 0.415 120.221 119.800 0.010 0.000 2.079 23 Q HA -0.044 4.293 4.340 -0.006 0.000 0.200 23 Q C 2.098 178.069 176.000 -0.048 0.000 0.974 23 Q CA 1.193 56.989 55.803 -0.011 0.000 0.840 23 Q CB -0.114 28.621 28.738 -0.005 0.000 0.898 23 Q HN 0.523 nan 8.270 nan 0.000 0.430 24 M N -1.088 118.456 119.600 -0.093 0.000 2.123 24 M HA -0.069 4.408 4.480 -0.006 0.000 0.263 24 M C 0.968 177.009 176.300 -0.432 0.000 1.069 24 M CA 1.319 56.441 55.300 -0.297 0.000 1.133 24 M CB 0.156 32.487 32.600 -0.449 0.000 1.356 24 M HN 0.173 nan 8.290 nan 0.000 0.415 25 F N -0.320 119.630 119.950 -0.000 0.000 2.706 25 F HA 0.435 4.959 4.527 -0.004 0.000 0.308 25 F C 1.166 176.878 175.800 -0.146 0.000 1.095 25 F CA 0.155 58.094 58.000 -0.102 0.000 1.244 25 F CB 0.123 39.002 39.000 -0.201 0.000 1.063 25 F HN 0.226 nan 8.300 nan 0.000 0.582 26 G N 0.965 109.795 108.800 0.050 0.000 2.705 26 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.686 26 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.686 26 G C 0.520 175.423 174.900 0.006 0.000 1.285 26 G CA -0.181 44.923 45.100 0.007 0.000 0.800 26 G HN 0.110 nan 8.290 nan 0.000 0.611 27 E N 0.240 120.438 120.200 -0.003 0.000 2.153 27 E HA -0.152 4.195 4.350 -0.006 0.000 0.194 27 E C 2.046 178.635 176.600 -0.017 0.000 0.988 27 E CA 2.027 58.425 56.400 -0.003 0.000 0.811 27 E CB 0.001 29.699 29.700 -0.002 0.000 0.746 27 E HN 0.746 nan 8.360 nan 0.000 0.466 28 E N 0.182 120.361 120.200 -0.034 0.000 2.031 28 E HA -0.158 4.188 4.350 -0.006 0.000 0.193 28 E C 2.367 178.922 176.600 -0.076 0.000 0.994 28 E CA 1.341 57.714 56.400 -0.046 0.000 0.800 28 E CB -0.149 29.524 29.700 -0.046 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 I N 0.920 121.401 120.570 -0.149 0.000 2.179 29 I HA -0.260 3.907 4.170 -0.006 0.000 0.242 29 I C 2.578 178.595 176.117 -0.167 0.000 1.088 29 I CA 0.991 62.131 61.300 -0.266 0.000 1.357 29 I CB -0.358 37.267 38.000 -0.625 0.000 1.051 29 I HN 0.233 nan 8.210 nan 0.000 0.409 30 A N 0.693 123.468 122.820 -0.076 0.000 1.908 30 A HA -0.284 4.032 4.320 -0.006 0.000 0.218 30 A C 2.430 180.017 177.584 0.005 0.000 1.181 30 A CA 1.972 54.006 52.037 -0.005 0.000 0.627 30 A CB -0.730 18.297 19.000 0.044 0.000 0.818 30 A HN 0.363 nan 8.150 nan 0.000 0.445 31 R N -0.217 120.280 120.500 -0.005 0.000 2.105 31 R HA -0.132 4.205 4.340 -0.006 0.000 0.239 31 R C 1.978 178.285 176.300 0.011 0.000 1.135 31 R CA 1.778 57.882 56.100 0.006 0.000 0.967 31 R CB -0.199 30.102 30.300 0.000 0.000 0.861 31 R HN 0.507 nan 8.270 nan 0.000 0.442 32 K N -0.358 120.043 120.400 0.000 0.000 2.288 32 K HA -0.055 4.262 4.320 -0.006 0.000 0.201 32 K C 2.003 178.613 176.600 0.016 0.000 1.048 32 K CA 1.182 57.474 56.287 0.007 0.000 0.956 32 K CB 0.071 32.577 32.500 0.010 0.000 0.746 32 K HN 0.273 nan 8.250 nan 0.000 0.461 33 M N 0.026 119.645 119.600 0.032 0.000 2.288 33 M HA -0.017 4.460 4.480 -0.006 0.000 0.266 33 M C 0.033 176.424 176.300 0.151 0.000 1.072 33 M CA 0.686 56.036 55.300 0.083 0.000 1.132 33 M CB 0.321 33.015 32.600 0.158 0.000 1.386 33 M HN 0.005 nan 8.290 nan 0.000 0.432 34 L N 0.732 122.035 121.223 0.133 0.000 2.611 34 L HA 0.356 4.693 4.340 -0.006 0.000 0.260 34 L C -1.595 175.317 176.870 0.072 0.000 0.924 34 L CA -0.591 54.330 54.840 0.135 0.000 0.901 34 L CB 1.508 43.698 42.059 0.219 0.000 1.369 34 L HN 0.271 nan 8.230 nan 0.000 0.415 35 N N 1.800 120.533 118.700 0.055 0.000 2.381 35 N HA 0.460 5.197 4.740 -0.006 0.000 0.294 35 N C -0.073 175.458 175.510 0.034 0.000 1.216 35 N CA -0.424 52.648 53.050 0.035 0.000 0.803 35 N CB 1.225 39.727 38.487 0.025 0.000 1.372 35 N HN 0.622 nan 8.380 nan 0.000 0.500 36 K N -0.301 120.114 120.400 0.025 0.000 2.515 36 K HA -0.010 4.307 4.320 -0.006 0.000 0.196 36 K C 0.217 176.830 176.600 0.022 0.000 1.038 36 K CA 0.888 57.189 56.287 0.023 0.000 0.967 36 K CB -0.102 32.408 32.500 0.017 0.000 0.780 36 K HN 0.507 nan 8.250 nan 0.000 0.483 37 K N 0.760 121.173 120.400 0.021 0.000 2.358 37 K HA 0.100 4.417 4.320 -0.006 0.000 0.197 37 K C -0.468 176.144 176.600 0.020 0.000 1.025 37 K CA -0.275 56.023 56.287 0.018 0.000 1.104 37 K CB 0.418 32.926 32.500 0.014 0.000 0.855 37 K HN 0.149 nan 8.250 nan 0.000 0.531 38 D N 2.519 122.935 120.400 0.027 0.000 2.399 38 D HA -0.022 4.615 4.640 -0.006 0.000 0.241 38 D C -0.282 176.035 176.300 0.028 0.000 1.133 38 D CA 0.268 54.285 54.000 0.027 0.000 0.890 38 D CB 0.832 41.655 40.800 0.038 0.000 1.201 38 D HN 0.053 nan 8.370 nan 0.000 0.432 39 E N 1.036 121.248 120.200 0.021 0.000 2.129 39 E HA 0.259 4.606 4.350 -0.006 0.000 0.283 39 E C -1.138 175.479 176.600 0.028 0.000 1.080 39 E CA -0.442 55.970 56.400 0.021 0.000 0.867 39 E CB 0.509 30.215 29.700 0.011 0.000 1.056 39 E HN 0.054 nan 8.360 nan 0.000 0.404 40 V N 5.246 125.185 119.914 0.041 0.000 2.459 40 V HA 0.427 4.543 4.120 -0.006 0.000 0.295 40 V C -0.135 175.993 176.094 0.055 0.000 1.029 40 V CA -0.742 61.593 62.300 0.059 0.000 0.874 40 V CB 1.708 33.582 31.823 0.085 0.000 0.985 40 V HN 0.641 nan 8.190 nan 0.000 0.438 41 K N 2.323 122.755 120.400 0.054 0.000 2.443 41 K HA 0.813 5.130 4.320 -0.006 0.000 0.251 41 K C -1.607 175.035 176.600 0.070 0.000 0.972 41 K CA -0.851 55.468 56.287 0.053 0.000 0.833 41 K CB 2.946 35.460 32.500 0.023 0.000 1.317 41 K HN 0.425 nan 8.250 nan 0.000 0.441 42 V N 1.013 120.980 119.914 0.089 0.000 2.588 42 V HA 0.799 4.915 4.120 -0.006 0.000 0.304 42 V C -1.480 174.676 176.094 0.104 0.000 1.042 42 V CA -0.347 62.014 62.300 0.101 0.000 0.877 42 V CB 1.448 33.340 31.823 0.114 0.000 0.996 42 V HN 0.897 nan 8.190 nan 0.000 0.425 43 A N 4.615 127.486 122.820 0.084 0.000 2.355 43 A HA 0.752 5.068 4.320 -0.006 0.000 0.324 43 A C -0.453 177.193 177.584 0.103 0.000 1.117 43 A CA -0.706 51.378 52.037 0.079 0.000 0.785 43 A CB 1.431 20.457 19.000 0.043 0.000 1.254 43 A HN 0.927 nan 8.150 nan 0.000 0.453 44 E N 1.290 121.551 120.200 0.102 0.000 2.289 44 E HA 0.332 4.679 4.350 -0.006 0.000 0.278 44 E C -0.326 176.346 176.600 0.120 0.000 1.032 44 E CA -0.305 56.158 56.400 0.104 0.000 0.854 44 E CB 0.514 30.257 29.700 0.072 0.000 1.046 44 E HN 0.603 nan 8.360 nan 0.000 0.409 45 F N 4.483 124.437 119.950 0.008 0.000 2.222 45 F HA 0.098 4.622 4.527 -0.006 0.000 0.285 45 F C 0.368 176.171 175.800 0.004 0.000 1.068 45 F CA 1.108 59.105 58.000 -0.005 0.000 1.265 45 F CB 0.360 39.346 39.000 -0.022 0.000 1.087 45 F HN 0.652 nan 8.300 nan 0.000 0.511 46 D N -1.596 118.821 120.400 0.029 0.000 2.895 46 D HA 0.206 4.843 4.640 -0.006 0.000 0.320 46 D C 0.146 176.470 176.300 0.040 0.000 1.249 46 D CA -0.541 53.420 54.000 -0.064 0.000 0.997 46 D CB 0.284 41.031 40.800 -0.090 0.000 1.430 46 D HN -0.287 nan 8.370 nan 0.000 0.558 47 K N -0.839 119.577 120.400 0.027 0.000 2.432 47 K HA 0.077 4.394 4.320 -0.006 0.000 0.196 47 K C 1.294 177.929 176.600 0.059 0.000 1.038 47 K CA 1.298 57.606 56.287 0.036 0.000 0.986 47 K CB -0.463 32.049 32.500 0.020 0.000 0.782 47 K HN 0.713 nan 8.250 nan 0.000 0.485 48 T N -3.423 111.183 114.554 0.086 0.000 3.040 48 T HA 0.160 4.507 4.350 -0.006 0.000 0.266 48 T C 0.366 175.136 174.700 0.117 0.000 1.005 48 T CA -0.384 61.772 62.100 0.093 0.000 0.906 48 T CB 0.358 69.280 68.868 0.091 0.000 1.082 48 T HN -0.156 nan 8.240 nan 0.000 0.531 49 T N 2.058 116.701 114.554 0.148 0.000 2.879 49 T HA 0.552 4.899 4.350 -0.006 0.000 0.290 49 T C -1.111 173.693 174.700 0.173 0.000 0.993 49 T CA -0.669 61.531 62.100 0.167 0.000 0.975 49 T CB 2.515 71.520 68.868 0.229 0.000 0.981 49 T HN 0.263 nan 8.240 nan 0.000 0.439 50 E N 1.882 122.157 120.200 0.126 0.000 2.244 50 E HA 0.576 4.922 4.350 -0.006 0.000 0.266 50 E C -0.626 176.029 176.600 0.092 0.000 0.914 50 E CA -1.044 55.428 56.400 0.120 0.000 0.794 50 E CB 1.571 31.334 29.700 0.105 0.000 1.210 50 E HN 0.338 nan 8.360 nan 0.000 0.414 51 I N 2.765 123.387 120.570 0.086 0.000 2.378 51 I HA 0.290 4.456 4.170 -0.006 0.000 0.291 51 I C -0.447 175.710 176.117 0.068 0.000 0.992 51 I CA -0.686 60.642 61.300 0.048 0.000 1.154 51 I CB 0.877 38.887 38.000 0.017 0.000 1.315 51 I HN 0.422 nan 8.210 nan 0.000 0.448 52 I N 7.136 127.763 120.570 0.095 0.000 2.321 52 I HA 0.335 4.502 4.170 -0.006 0.000 0.291 52 I C -0.103 176.033 176.117 0.032 0.000 0.998 52 I CA -0.672 60.709 61.300 0.135 0.000 1.227 52 I CB 1.296 39.491 38.000 0.324 0.000 1.368 52 I HN 0.273 nan 8.210 nan 0.000 0.466 53 L N 7.049 128.281 121.223 0.016 0.000 2.309 53 L HA 0.504 4.840 4.340 -0.006 0.000 0.282 53 L C -0.073 176.784 176.870 -0.021 0.000 1.036 53 L CA -0.542 54.272 54.840 -0.044 0.000 0.806 53 L CB 1.728 43.766 42.059 -0.035 0.000 1.220 53 L HN 0.209 nan 8.230 nan 0.000 0.429 54 V N 3.385 123.257 119.914 -0.070 0.000 2.378 54 V HA 0.331 4.447 4.120 -0.006 0.000 0.288 54 V C -0.181 175.889 176.094 -0.040 0.000 1.016 54 V CA -0.879 61.404 62.300 -0.029 0.000 0.840 54 V CB 1.120 32.923 31.823 -0.033 0.000 0.994 54 V HN 0.865 nan 8.190 nan 0.000 0.431 55 N N 4.476 123.165 118.700 -0.018 0.000 2.714 55 N HA -0.211 4.526 4.740 -0.006 0.000 0.252 55 N C 0.372 175.860 175.510 -0.037 0.000 1.014 55 N CA 1.209 54.245 53.050 -0.022 0.000 0.735 55 N CB -0.787 37.688 38.487 -0.020 0.000 0.924 55 N HN 0.985 nan 8.380 nan 0.000 0.540 56 D N -3.060 117.316 120.400 -0.038 0.000 2.946 56 D HA -0.211 4.426 4.640 -0.006 0.000 0.202 56 D C 0.282 176.542 176.300 -0.067 0.000 1.068 56 D CA 1.741 55.712 54.000 -0.047 0.000 1.011 56 D CB -0.880 39.895 40.800 -0.041 0.000 1.105 56 D HN 0.830 nan 8.370 nan 0.000 0.425 57 K N 0.655 121.005 120.400 -0.084 0.000 2.185 57 K HA 0.530 4.847 4.320 -0.006 0.000 0.269 57 K C -2.914 173.596 176.600 -0.150 0.000 0.987 57 K CA -1.638 54.581 56.287 -0.113 0.000 0.865 57 K CB 1.980 34.410 32.500 -0.117 0.000 1.090 57 K HN -0.223 nan 8.250 nan 0.000 0.450 58 P HA -0.032 nan 4.420 nan 0.000 0.266 58 P C -0.289 176.852 177.300 -0.264 0.000 1.215 58 P CA -0.078 62.918 63.100 -0.173 0.000 0.763 58 P CB 0.673 32.283 31.700 -0.149 0.000 0.806 59 M N 2.259 121.615 119.600 -0.408 0.000 2.777 59 M HA 0.241 4.717 4.480 -0.006 0.000 0.244 59 M C 0.142 175.943 176.300 -0.831 0.000 1.457 59 M CA 1.006 55.830 55.300 -0.793 0.000 1.174 59 M CB -0.003 31.794 32.600 -1.340 0.000 1.321 59 M HN 0.131 nan 8.290 nan 0.000 0.546 60 F N -0.399 119.533 119.950 -0.029 0.000 2.588 60 F HA 0.562 5.086 4.527 -0.006 0.000 0.314 60 F C -0.162 175.627 175.800 -0.019 0.000 1.069 60 F CA -1.392 56.596 58.000 -0.020 0.000 0.931 60 F CB 1.216 40.213 39.000 -0.006 0.000 1.260 60 F HN -0.176 nan 8.300 nan 0.000 0.465 61 I N 2.204 122.888 120.570 0.191 0.000 2.472 61 I HA 0.473 4.640 4.170 -0.006 0.000 0.290 61 I C -0.427 175.758 176.117 0.114 0.000 1.016 61 I CA -0.464 60.887 61.300 0.085 0.000 1.348 61 I CB 0.850 38.866 38.000 0.026 0.000 1.417 61 I HN 0.677 nan 8.210 nan 0.000 0.521 62 R N 6.741 127.302 120.500 0.101 0.000 2.480 62 R HA 0.500 4.837 4.340 -0.006 0.000 0.306 62 R C -1.329 175.041 176.300 0.116 0.000 0.958 62 R CA -0.761 55.406 56.100 0.112 0.000 0.861 62 R CB 1.032 31.397 30.300 0.109 0.000 1.171 62 R HN 0.569 nan 8.270 nan 0.000 0.445 63 R N 4.249 124.838 120.500 0.148 0.000 2.360 63 R HA 0.169 4.506 4.340 -0.006 0.000 0.318 63 R C 0.064 176.448 176.300 0.139 0.000 0.950 63 R CA -0.546 55.645 56.100 0.152 0.000 0.837 63 R CB 1.664 32.084 30.300 0.200 0.000 1.165 63 R HN 0.893 nan 8.270 nan 0.000 0.458 64 K N 1.462 121.924 120.400 0.102 0.000 3.860 64 K HA -0.320 3.997 4.320 -0.006 0.000 0.215 64 K C 0.472 177.119 176.600 0.078 0.000 0.729 64 K CA 2.129 58.463 56.287 0.079 0.000 0.634 64 K CB -1.074 31.465 32.500 0.066 0.000 0.774 64 K HN 0.627 nan 8.250 nan 0.000 0.793 65 D N 1.197 121.645 120.400 0.080 0.000 2.431 65 D HA 0.179 4.816 4.640 -0.006 0.000 0.213 65 D C -0.051 176.307 176.300 0.096 0.000 1.130 65 D CA -0.080 53.963 54.000 0.072 0.000 0.834 65 D CB 0.114 40.944 40.800 0.050 0.000 0.985 65 D HN 0.373 nan 8.370 nan 0.000 0.504 66 L N 1.276 122.588 121.223 0.149 0.000 2.309 66 L HA 0.485 4.822 4.340 -0.006 0.000 0.282 66 L C -0.124 176.896 176.870 0.249 0.000 1.036 66 L CA -1.327 53.658 54.840 0.242 0.000 0.806 66 L CB 1.561 43.831 42.059 0.352 0.000 1.220 66 L HN -0.049 nan 8.230 nan 0.000 0.429 67 I N 0.033 120.719 120.570 0.194 0.000 2.910 67 I HA 0.772 4.939 4.170 -0.006 0.000 0.310 67 I C -1.030 175.126 176.117 0.064 0.000 1.043 67 I CA -0.690 60.654 61.300 0.073 0.000 1.053 67 I CB 2.006 39.958 38.000 -0.081 0.000 1.242 67 I HN 0.362 nan 8.210 nan 0.000 0.452 68 F N 2.389 122.237 119.950 -0.169 0.000 2.665 68 F HA 0.654 5.179 4.527 -0.004 0.000 0.308 68 F C -2.788 173.136 175.800 0.206 0.000 1.112 68 F CA -2.024 55.914 58.000 -0.103 0.000 0.972 68 F CB 2.151 40.805 39.000 -0.576 0.000 1.295 68 F HN 0.345 nan 8.300 nan 0.000 0.440 69 P HA 0.138 nan 4.420 nan 0.000 0.265 69 P C -0.434 176.936 177.300 0.117 0.000 1.187 69 P CA 0.323 63.447 63.100 0.039 0.000 0.766 69 P CB 0.460 32.026 31.700 -0.224 0.000 0.820 70 L N 2.581 123.866 121.223 0.102 0.000 2.473 70 L HA 0.009 4.345 4.340 -0.006 0.000 0.268 70 L C 1.987 178.994 176.870 0.227 0.000 1.215 70 L CA -0.342 54.628 54.840 0.217 0.000 0.823 70 L CB 0.160 42.279 42.059 0.101 0.000 1.099 70 L HN 0.221 nan 8.230 nan 0.000 0.483 71 V N 1.758 121.883 119.914 0.351 0.000 2.332 71 V HA -0.288 3.829 4.120 -0.006 0.000 0.248 71 V C 1.919 178.230 176.094 0.361 0.000 1.055 71 V CA 1.766 64.212 62.300 0.242 0.000 1.038 71 V CB -0.496 31.354 31.823 0.044 0.000 0.651 71 V HN 0.741 nan 8.190 nan 0.000 0.450 72 I N 0.851 121.627 120.570 0.343 0.000 2.226 72 I HA -0.203 3.964 4.170 -0.006 0.000 0.245 72 I C 2.400 178.557 176.117 0.068 0.000 1.100 72 I CA 1.734 63.102 61.300 0.113 0.000 1.374 72 I CB -0.724 37.125 38.000 -0.252 0.000 1.057 72 I HN 0.182 nan 8.210 nan 0.000 0.413 73 A N 0.228 123.043 122.820 -0.009 0.000 1.877 73 A HA -0.170 4.147 4.320 -0.006 0.000 0.216 73 A C 2.310 179.837 177.584 -0.096 0.000 1.186 73 A CA 1.968 53.949 52.037 -0.093 0.000 0.620 73 A CB -1.063 17.827 19.000 -0.182 0.000 0.822 73 A HN 0.506 nan 8.150 nan 0.000 0.443 74 L N -2.351 118.817 121.223 -0.090 0.000 2.141 74 L HA -0.164 4.172 4.340 -0.006 0.000 0.209 74 L C 2.549 179.326 176.870 -0.156 0.000 1.094 74 L CA 1.511 56.220 54.840 -0.219 0.000 0.763 74 L CB -0.588 41.313 42.059 -0.264 0.000 0.908 74 L HN 0.585 nan 8.230 nan 0.000 0.437 75 Y N 1.319 121.571 120.300 -0.079 0.000 2.145 75 Y HA -0.265 4.282 4.550 -0.006 0.000 0.286 75 Y C 2.544 178.399 175.900 -0.075 0.000 1.145 75 Y CA 1.746 59.830 58.100 -0.027 0.000 1.148 75 Y CB -0.104 38.438 38.460 0.137 0.000 0.981 75 Y HN 0.213 nan 8.280 nan 0.000 0.507 76 N N 0.411 119.151 118.700 0.066 0.000 2.166 76 N HA -0.182 4.554 4.740 -0.006 0.000 0.186 76 N C 1.895 177.317 175.510 -0.148 0.000 1.019 76 N CA 1.613 54.643 53.050 -0.033 0.000 0.856 76 N CB -0.579 37.903 38.487 -0.009 0.000 0.993 76 N HN 0.410 nan 8.380 nan 0.000 0.426 77 L N 0.993 122.100 121.223 -0.194 0.000 2.131 77 L HA -0.115 4.221 4.340 -0.006 0.000 0.210 77 L C 2.226 178.884 176.870 -0.354 0.000 1.092 77 L CA 1.026 55.710 54.840 -0.261 0.000 0.759 77 L CB -0.425 41.429 42.059 -0.342 0.000 0.903 77 L HN 0.225 nan 8.230 nan 0.000 0.435 78 S N -1.857 113.603 115.700 -0.401 0.000 2.507 78 S HA -0.132 4.334 4.470 -0.006 0.000 0.235 78 S C 1.325 175.743 174.600 -0.304 0.000 0.988 78 S CA 0.865 58.828 58.200 -0.395 0.000 0.944 78 S CB -0.249 62.710 63.200 -0.402 0.000 0.762 78 S HN 0.360 nan 8.310 nan 0.000 0.526 79 D N 1.342 121.577 120.400 -0.275 0.000 2.349 79 D HA 0.147 4.784 4.640 -0.006 0.000 0.215 79 D C 1.557 177.785 176.300 -0.120 0.000 1.016 79 D CA 0.479 54.369 54.000 -0.183 0.000 0.870 79 D CB 0.204 40.908 40.800 -0.161 0.000 0.917 79 D HN 0.702 nan 8.370 nan 0.000 0.524 80 E N -0.162 119.962 120.200 -0.127 0.000 2.256 80 E HA 0.074 4.421 4.350 -0.006 0.000 0.198 80 E C 0.247 176.814 176.600 -0.054 0.000 0.908 80 E CA 0.192 56.550 56.400 -0.071 0.000 0.915 80 E CB 0.898 30.569 29.700 -0.049 0.000 0.890 80 E HN 0.040 nan 8.360 nan 0.000 0.484 81 E N 0.960 121.094 120.200 -0.109 0.000 2.369 81 E HA 0.177 4.524 4.350 -0.006 0.000 0.270 81 E C -1.230 175.261 176.600 -0.182 0.000 0.909 81 E CA -0.585 55.768 56.400 -0.078 0.000 0.775 81 E CB 1.649 31.353 29.700 0.006 0.000 1.270 81 E HN -0.106 nan 8.360 nan 0.000 0.445 82 D N 1.996 122.340 120.400 -0.093 0.000 2.374 82 D HA 0.125 4.762 4.640 -0.006 0.000 0.240 82 D C 0.910 177.106 176.300 -0.173 0.000 1.229 82 D CA -0.089 53.850 54.000 -0.102 0.000 0.895 82 D CB 0.344 41.138 40.800 -0.010 0.000 1.046 82 D HN 0.346 nan 8.370 nan 0.000 0.498 83 L N 3.271 124.294 121.223 -0.334 0.000 2.456 83 L HA -0.033 4.303 4.340 -0.006 0.000 0.224 83 L C 2.095 179.036 176.870 0.118 0.000 1.148 83 L CA 0.453 55.072 54.840 -0.367 0.000 0.825 83 L CB -0.147 41.658 42.059 -0.423 0.000 0.937 83 L HN 0.251 nan 8.230 nan 0.000 0.450 84 R N 0.183 120.731 120.500 0.080 0.000 2.328 84 R HA -0.060 4.276 4.340 -0.006 0.000 0.207 84 R C 1.101 177.493 176.300 0.155 0.000 1.056 84 R CA 0.572 56.742 56.100 0.116 0.000 1.016 84 R CB 0.038 30.373 30.300 0.058 0.000 0.872 84 R HN 0.174 nan 8.270 nan 0.000 0.471 85 K N -1.052 119.481 120.400 0.222 0.000 2.469 85 K HA 0.080 4.397 4.320 -0.006 0.000 0.204 85 K C -0.621 176.229 176.600 0.417 0.000 1.047 85 K CA -0.074 56.368 56.287 0.258 0.000 1.072 85 K CB 0.505 33.125 32.500 0.200 0.000 0.863 85 K HN -0.019 nan 8.250 nan 0.000 0.530 86 W N 2.721 124.157 121.300 0.227 0.000 2.283 86 W HA 0.257 4.913 4.660 -0.007 0.000 0.341 86 W C -2.017 174.688 176.519 0.311 0.000 1.206 86 W CA -2.089 55.443 57.345 0.312 0.000 1.294 86 W CB -0.080 29.664 29.460 0.473 0.000 1.154 86 W HN -0.124 nan 8.180 nan 0.000 0.613 87 P HA 0.056 nan 4.420 nan 0.000 0.269 87 P C -0.046 177.504 177.300 0.415 0.000 1.215 87 P CA 0.326 63.600 63.100 0.290 0.000 0.780 87 P CB 0.617 32.411 31.700 0.156 0.000 0.898 88 R N -1.623 118.982 120.500 0.176 0.000 3.951 88 R HA -0.187 4.150 4.340 -0.006 0.000 0.352 88 R C 0.333 176.541 176.300 -0.152 0.000 1.178 88 R CA 0.900 57.072 56.100 0.121 0.000 0.949 88 R CB -2.407 28.050 30.300 0.263 0.000 1.452 88 R HN 0.747 nan 8.270 nan 0.000 0.540 89 R N -0.303 120.019 120.500 -0.296 0.000 2.490 89 R HA 0.482 4.819 4.340 -0.006 0.000 0.280 89 R C -0.285 175.794 176.300 -0.369 0.000 1.077 89 R CA -0.449 55.199 56.100 -0.752 0.000 1.065 89 R CB 1.174 31.304 30.300 -0.283 0.000 1.003 89 R HN -0.091 nan 8.270 nan 0.000 0.470 90 V N 4.078 123.769 119.914 -0.372 0.000 2.409 90 V HA 0.236 4.352 4.120 -0.006 0.000 0.290 90 V C -0.454 175.584 176.094 -0.094 0.000 1.017 90 V CA -0.868 61.339 62.300 -0.156 0.000 0.841 90 V CB 1.723 33.483 31.823 -0.104 0.000 1.003 90 V HN 0.620 nan 8.190 nan 0.000 0.426 91 V N 6.021 125.908 119.914 -0.046 0.000 2.394 91 V HA 0.597 4.714 4.120 -0.006 0.000 0.282 91 V C 0.108 176.202 176.094 -0.000 0.000 1.031 91 V CA -0.543 61.753 62.300 -0.005 0.000 0.881 91 V CB 1.650 33.479 31.823 0.009 0.000 0.982 91 V HN 0.727 nan 8.190 nan 0.000 0.451 92 V N 1.291 121.212 119.914 0.012 0.000 2.881 92 V HA 0.785 4.901 4.120 -0.006 0.000 0.316 92 V C -0.285 175.818 176.094 0.015 0.000 1.070 92 V CA -0.924 61.383 62.300 0.011 0.000 0.976 92 V CB 1.931 33.762 31.823 0.014 0.000 1.038 92 V HN 0.852 nan 8.190 nan 0.000 0.446 93 D N 1.412 121.819 120.400 0.012 0.000 2.377 93 D HA 0.117 4.754 4.640 -0.006 0.000 0.245 93 D C 1.032 177.346 176.300 0.023 0.000 1.196 93 D CA 0.140 54.148 54.000 0.013 0.000 0.962 93 D CB 0.539 41.344 40.800 0.008 0.000 1.127 93 D HN 0.849 nan 8.370 nan 0.000 0.471 94 E N -0.407 119.806 120.200 0.023 0.000 2.204 94 E HA -0.133 4.214 4.350 -0.006 0.000 0.195 94 E C 1.870 178.492 176.600 0.037 0.000 0.990 94 E CA 0.955 57.373 56.400 0.030 0.000 0.821 94 E CB -0.727 28.989 29.700 0.026 0.000 0.750 94 E HN 0.581 nan 8.360 nan 0.000 0.477 95 G N 1.237 110.062 108.800 0.041 0.000 2.448 95 G HA2 -0.166 3.791 3.960 -0.006 0.000 0.219 95 G HA3 -0.166 3.791 3.960 -0.006 0.000 0.219 95 G C 1.692 176.666 174.900 0.124 0.000 1.127 95 G CA 0.664 45.804 45.100 0.068 0.000 0.766 95 G HN 0.432 nan 8.290 nan 0.000 0.552 96 A N 0.021 122.893 122.820 0.086 0.000 2.067 96 A HA 0.276 4.592 4.320 -0.006 0.000 0.217 96 A C 2.497 180.143 177.584 0.103 0.000 1.156 96 A CA 1.193 53.288 52.037 0.097 0.000 0.683 96 A CB -0.212 18.809 19.000 0.035 0.000 0.808 96 A HN 0.199 nan 8.150 nan 0.000 0.455 97 V N 1.371 121.320 119.914 0.058 0.000 2.233 97 V HA -0.167 3.949 4.120 -0.006 0.000 0.247 97 V C -0.023 176.058 176.094 -0.022 0.000 1.050 97 V CA 2.531 64.841 62.300 0.016 0.000 1.010 97 V CB -1.546 30.284 31.823 0.013 0.000 0.637 97 V HN 0.449 nan 8.190 nan 0.000 0.444 98 P HA -0.168 nan 4.420 nan 0.000 0.218 98 P C 1.385 178.570 177.300 -0.191 0.000 1.149 98 P CA 1.636 64.647 63.100 -0.148 0.000 0.817 98 P CB -0.266 31.309 31.700 -0.209 0.000 0.785 99 H N -0.092 118.941 119.070 -0.062 0.000 2.321 99 H HA -0.016 4.538 4.556 -0.005 0.000 0.300 99 H C 2.306 177.563 175.328 -0.119 0.000 1.087 99 H CA 1.179 57.183 56.048 -0.073 0.000 1.319 99 H CB -0.690 29.041 29.762 -0.053 0.000 1.379 99 H HN 0.157 nan 8.280 nan 0.000 0.501 100 I N 0.884 121.458 120.570 0.006 0.000 2.226 100 I HA -0.248 3.919 4.170 -0.006 0.000 0.245 100 I C 2.353 178.308 176.117 -0.270 0.000 1.100 100 I CA 0.891 62.130 61.300 -0.103 0.000 1.374 100 I CB -0.224 37.747 38.000 -0.049 0.000 1.057 100 I HN 0.101 nan 8.210 nan 0.000 0.413 101 L N 0.378 121.481 121.223 -0.201 0.000 2.362 101 L HA -0.146 4.190 4.340 -0.006 0.000 0.219 101 L C 1.972 178.685 176.870 -0.263 0.000 1.134 101 L CA 0.901 55.611 54.840 -0.216 0.000 0.807 101 L CB -0.626 41.356 42.059 -0.128 0.000 0.927 101 L HN 0.420 nan 8.230 nan 0.000 0.447 102 N N -0.066 118.486 118.700 -0.247 0.000 2.270 102 N HA -0.010 4.726 4.740 -0.006 0.000 0.198 102 N C 1.107 176.498 175.510 -0.198 0.000 1.117 102 N CA 0.716 53.669 53.050 -0.161 0.000 0.845 102 N CB 0.616 39.044 38.487 -0.099 0.000 0.980 102 N HN 0.339 nan 8.380 nan 0.000 0.486 103 G N 0.039 108.562 108.800 -0.461 0.000 2.163 103 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.213 103 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.213 103 G C 0.080 174.905 174.900 -0.125 0.000 0.991 103 G CA 0.047 44.964 45.100 -0.305 0.000 0.653 103 G HN 0.553 nan 8.290 nan 0.000 0.518 104 A N 0.173 122.928 122.820 -0.109 0.000 2.371 104 A HA 0.587 4.903 4.320 -0.006 0.000 0.257 104 A C 0.389 177.952 177.584 -0.034 0.000 1.089 104 A CA 0.054 52.071 52.037 -0.034 0.000 0.794 104 A CB 0.440 19.449 19.000 0.015 0.000 1.029 104 A HN 0.239 nan 8.150 nan 0.000 0.488 105 D N 0.113 120.505 120.400 -0.014 0.000 2.377 105 D HA 0.324 4.960 4.640 -0.006 0.000 0.245 105 D C -0.039 176.251 176.300 -0.017 0.000 1.196 105 D CA 0.030 54.026 54.000 -0.006 0.000 0.962 105 D CB 0.956 41.756 40.800 0.000 0.000 1.127 105 D HN 0.176 nan 8.370 nan 0.000 0.471 106 V N 2.362 122.269 119.914 -0.011 0.000 2.432 106 V HA 0.130 4.247 4.120 -0.006 0.000 0.271 106 V C 0.455 176.534 176.094 -0.026 0.000 1.046 106 V CA -0.399 61.891 62.300 -0.017 0.000 0.945 106 V CB 0.720 32.537 31.823 -0.009 0.000 0.992 106 V HN 0.329 nan 8.190 nan 0.000 0.471 107 M N 3.354 122.931 119.600 -0.038 0.000 2.318 107 M HA 0.432 4.909 4.480 -0.006 0.000 0.347 107 M C 1.254 177.533 176.300 -0.036 0.000 1.175 107 M CA -0.527 54.747 55.300 -0.043 0.000 1.075 107 M CB 1.068 33.629 32.600 -0.065 0.000 1.614 107 M HN 0.692 nan 8.290 nan 0.000 0.456 108 A N 4.948 127.749 122.820 -0.032 0.000 1.948 108 A HA -0.085 4.232 4.320 -0.006 0.000 0.220 108 A C -0.535 177.034 177.584 -0.026 0.000 1.177 108 A CA 1.657 53.678 52.037 -0.027 0.000 0.636 108 A CB -1.899 17.087 19.000 -0.024 0.000 0.815 108 A HN 0.727 nan 8.150 nan 0.000 0.449 109 P HA -0.103 nan 4.420 nan 0.000 0.221 109 P C 1.309 178.595 177.300 -0.024 0.000 1.145 109 P CA 1.806 64.889 63.100 -0.028 0.000 0.795 109 P CB -0.446 31.234 31.700 -0.034 0.000 0.775 110 G N -0.893 107.891 108.800 -0.026 0.000 3.042 110 G HA2 0.138 4.094 3.960 -0.006 0.000 0.212 110 G HA3 0.138 4.094 3.960 -0.006 0.000 0.212 110 G C 0.594 175.487 174.900 -0.011 0.000 1.166 110 G CA -0.186 44.903 45.100 -0.017 0.000 0.767 110 G HN 0.224 nan 8.290 nan 0.000 0.546 111 I N 1.925 122.486 120.570 -0.014 0.000 2.352 111 I HA 0.112 4.279 4.170 -0.006 0.000 0.290 111 I C 1.400 177.511 176.117 -0.010 0.000 1.036 111 I CA -0.544 60.748 61.300 -0.013 0.000 1.336 111 I CB 1.989 39.978 38.000 -0.018 0.000 1.407 111 I HN -0.020 nan 8.210 nan 0.000 0.497 112 V N 0.891 120.801 119.914 -0.007 0.000 3.565 112 V HA 0.329 4.445 4.120 -0.006 0.000 0.260 112 V C 0.127 176.220 176.094 -0.003 0.000 1.231 112 V CA 0.611 62.908 62.300 -0.004 0.000 1.100 112 V CB 0.128 31.950 31.823 -0.001 0.000 0.807 112 V HN 0.790 nan 8.190 nan 0.000 0.454 113 D N -0.917 119.480 120.400 -0.005 0.000 2.648 113 D HA 0.737 5.374 4.640 -0.006 0.000 0.244 113 D C -1.161 175.131 176.300 -0.014 0.000 1.244 113 D CA 0.552 54.551 54.000 -0.003 0.000 0.772 113 D CB 2.044 42.849 40.800 0.008 0.000 1.379 113 D HN 0.564 nan 8.370 nan 0.000 0.428 114 A N 1.494 124.306 122.820 -0.013 0.000 2.604 114 A HA 0.513 4.830 4.320 -0.006 0.000 0.295 114 A C -1.529 176.049 177.584 -0.010 0.000 1.067 114 A CA -0.764 51.256 52.037 -0.027 0.000 0.683 114 A CB 1.579 20.559 19.000 -0.033 0.000 1.281 114 A HN 0.478 nan 8.150 nan 0.000 0.407 115 D N 1.076 121.468 120.400 -0.013 0.000 2.382 115 D HA 0.106 4.742 4.640 -0.006 0.000 0.259 115 D C 0.941 177.242 176.300 0.001 0.000 1.224 115 D CA 0.397 54.404 54.000 0.012 0.000 0.894 115 D CB 0.656 41.473 40.800 0.028 0.000 1.127 115 D HN 0.480 nan 8.370 nan 0.000 0.487 116 E N 2.379 122.583 120.200 0.006 0.000 2.401 116 E HA -0.096 4.251 4.350 -0.006 0.000 0.199 116 E C 1.716 178.314 176.600 -0.004 0.000 1.023 116 E CA 0.612 57.012 56.400 -0.000 0.000 0.859 116 E CB 0.107 29.808 29.700 0.003 0.000 0.780 116 E HN 0.696 nan 8.360 nan 0.000 0.523 117 G N 1.247 110.047 108.800 -0.001 0.000 2.534 117 G HA2 -0.084 3.872 3.960 -0.006 0.000 0.217 117 G HA3 -0.084 3.872 3.960 -0.006 0.000 0.217 117 G C 0.853 175.744 174.900 -0.016 0.000 1.128 117 G CA -0.212 44.884 45.100 -0.007 0.000 0.784 117 G HN 0.084 nan 8.290 nan 0.000 0.542 118 I N 1.139 121.699 120.570 -0.018 0.000 2.683 118 I HA 0.100 4.267 4.170 -0.006 0.000 0.286 118 I C 0.306 176.403 176.117 -0.032 0.000 1.175 118 I CA 0.502 61.785 61.300 -0.028 0.000 1.429 118 I CB 0.784 38.764 38.000 -0.032 0.000 1.371 118 I HN -0.036 nan 8.210 nan 0.000 0.569 119 K N 5.812 126.187 120.400 -0.041 0.000 2.208 119 K HA 0.391 4.707 4.320 -0.006 0.000 0.247 119 K C -0.534 176.033 176.600 -0.055 0.000 0.953 119 K CA -0.943 55.318 56.287 -0.044 0.000 0.837 119 K CB 1.399 33.873 32.500 -0.044 0.000 1.131 119 K HN 0.477 nan 8.250 nan 0.000 0.431 120 E N 0.127 120.297 120.200 -0.051 0.000 2.608 120 E HA -0.088 4.258 4.350 -0.006 0.000 0.259 120 E C 0.774 177.327 176.600 -0.079 0.000 0.951 120 E CA 1.153 57.517 56.400 -0.058 0.000 0.945 120 E CB 0.174 29.846 29.700 -0.048 0.000 0.916 120 E HN 0.902 nan 8.360 nan 0.000 0.477 121 G N 3.362 112.102 108.800 -0.100 0.000 2.234 121 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.235 121 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.235 121 G C -0.067 174.704 174.900 -0.216 0.000 0.997 121 G CA -0.049 44.963 45.100 -0.146 0.000 0.623 121 G HN 0.572 nan 8.290 nan 0.000 0.514 122 D N 0.735 121.036 120.400 -0.165 0.000 2.414 122 D HA 0.450 5.086 4.640 -0.006 0.000 0.242 122 D C 0.642 176.826 176.300 -0.193 0.000 1.129 122 D CA -0.135 53.764 54.000 -0.168 0.000 0.885 122 D CB 0.186 40.934 40.800 -0.087 0.000 1.198 122 D HN 0.019 nan 8.370 nan 0.000 0.437 123 F N 1.117 120.933 119.950 -0.223 0.000 2.529 123 F HA 0.179 4.704 4.527 -0.003 0.000 0.365 123 F C 0.883 176.376 175.800 -0.511 0.000 1.102 123 F CA -0.440 57.255 58.000 -0.508 0.000 1.271 123 F CB 0.337 38.858 39.000 -0.798 0.000 1.120 123 F HN -0.016 nan 8.300 nan 0.000 0.579 124 V N 1.990 121.750 119.914 -0.256 0.000 3.130 124 V HA 0.763 4.880 4.120 -0.006 0.000 0.310 124 V C -0.929 175.287 176.094 0.203 0.000 1.158 124 V CA -1.354 60.942 62.300 -0.006 0.000 1.029 124 V CB 1.873 33.677 31.823 -0.032 0.000 1.057 124 V HN 0.561 nan 8.190 nan 0.000 0.436 125 F N 0.604 120.793 119.950 0.399 0.000 2.556 125 F HA 0.968 5.493 4.527 -0.005 0.000 0.327 125 F C -0.763 175.167 175.800 0.215 0.000 1.059 125 F CA -1.322 56.901 58.000 0.372 0.000 0.953 125 F CB 1.795 41.084 39.000 0.482 0.000 1.227 125 F HN 0.387 nan 8.300 nan 0.000 0.478 126 V N 3.225 123.316 119.914 0.295 0.000 2.448 126 V HA 0.671 4.787 4.120 -0.006 0.000 0.295 126 V C -0.406 175.827 176.094 0.232 0.000 1.025 126 V CA -0.720 61.661 62.300 0.135 0.000 0.859 126 V CB 1.257 33.134 31.823 0.091 0.000 0.988 126 V HN 0.913 nan 8.190 nan 0.000 0.431 127 V N 1.851 121.866 119.914 0.168 0.000 2.876 127 V HA 0.874 4.990 4.120 -0.006 0.000 0.312 127 V C -0.588 175.563 176.094 0.095 0.000 1.085 127 V CA -1.042 61.364 62.300 0.177 0.000 0.945 127 V CB 1.957 33.934 31.823 0.257 0.000 1.017 127 V HN 0.917 nan 8.190 nan 0.000 0.428 128 E N 1.526 121.776 120.200 0.084 0.000 2.313 128 E HA 0.327 4.674 4.350 -0.006 0.000 0.272 128 E C 0.685 177.316 176.600 0.052 0.000 1.038 128 E CA -0.072 56.366 56.400 0.063 0.000 0.863 128 E CB 1.075 30.816 29.700 0.069 0.000 1.060 128 E HN 0.892 nan 8.360 nan 0.000 0.402 129 E N 1.999 122.215 120.200 0.027 0.000 2.418 129 E HA -0.175 4.171 4.350 -0.006 0.000 0.197 129 E C 1.317 177.899 176.600 -0.030 0.000 1.026 129 E CA 0.715 57.118 56.400 0.005 0.000 0.862 129 E CB 0.056 29.755 29.700 -0.001 0.000 0.799 129 E HN 0.535 nan 8.360 nan 0.000 0.518 130 K N 0.475 120.847 120.400 -0.046 0.000 2.019 130 K HA -0.064 4.253 4.320 -0.006 0.000 0.209 130 K C 1.167 177.616 176.600 -0.251 0.000 1.032 130 K CA 0.908 57.084 56.287 -0.186 0.000 0.947 130 K CB -0.115 32.234 32.500 -0.252 0.000 0.757 130 K HN 0.115 nan 8.250 nan 0.000 0.444 131 Y N 0.220 120.509 120.300 -0.019 0.000 2.490 131 Y HA 0.235 4.781 4.550 -0.006 0.000 0.281 131 Y C 1.042 176.904 175.900 -0.062 0.000 1.174 131 Y CA 0.419 58.495 58.100 -0.040 0.000 1.295 131 Y CB 0.543 38.978 38.460 -0.041 0.000 1.062 131 Y HN 0.528 nan 8.280 nan 0.000 0.522 132 G N 1.091 109.936 108.800 0.075 0.000 2.283 132 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.280 132 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.280 132 G C 0.011 174.917 174.900 0.009 0.000 1.029 132 G CA -0.299 44.821 45.100 0.033 0.000 0.840 132 G HN 0.072 nan 8.290 nan 0.000 0.505 133 R N 0.382 120.915 120.500 0.055 0.000 2.389 133 R HA 0.338 4.674 4.340 -0.006 0.000 0.295 133 R C -2.075 174.272 176.300 0.077 0.000 1.075 133 R CA -2.324 53.793 56.100 0.027 0.000 1.005 133 R CB 0.487 30.842 30.300 0.091 0.000 0.987 133 R HN 0.276 nan 8.270 nan 0.000 0.452 134 P HA 0.151 nan 4.420 nan 0.000 0.279 134 P C 0.074 177.424 177.300 0.083 0.000 1.239 134 P CA -0.166 63.011 63.100 0.128 0.000 0.789 134 P CB 0.948 32.701 31.700 0.089 0.000 0.933 135 L N 1.119 122.384 121.223 0.071 0.000 2.537 135 L HA 0.488 4.825 4.340 -0.006 0.000 0.224 135 L C 1.089 177.941 176.870 -0.030 0.000 1.065 135 L CA 0.371 55.201 54.840 -0.016 0.000 0.860 135 L CB 0.055 42.115 42.059 0.002 0.000 1.086 135 L HN 0.445 nan 8.230 nan 0.000 0.482 136 A N 0.652 123.501 122.820 0.049 0.000 2.586 136 A HA 0.690 5.006 4.320 -0.006 0.000 0.291 136 A C -1.562 176.119 177.584 0.161 0.000 1.062 136 A CA -0.541 51.525 52.037 0.050 0.000 0.666 136 A CB 1.260 20.304 19.000 0.074 0.000 1.281 136 A HN 0.137 nan 8.150 nan 0.000 0.421 137 I N -1.941 118.725 120.570 0.159 0.000 2.892 137 I HA 1.021 5.187 4.170 -0.006 0.000 0.306 137 I C 0.156 176.365 176.117 0.152 0.000 1.078 137 I CA -0.527 60.923 61.300 0.249 0.000 1.032 137 I CB 2.269 40.512 38.000 0.405 0.000 1.229 137 I HN 1.413 nan 8.210 nan 0.000 0.435 138 G N 3.451 112.304 108.800 0.089 0.000 2.427 138 G HA2 0.499 4.456 3.960 -0.006 0.000 0.306 138 G HA3 0.499 4.456 3.960 -0.006 0.000 0.306 138 G C -1.799 173.157 174.900 0.094 0.000 1.280 138 G CA -0.901 44.262 45.100 0.106 0.000 0.837 138 G HN 0.656 nan 8.290 nan 0.000 0.482 139 I N 1.400 122.002 120.570 0.053 0.000 2.378 139 I HA 0.556 4.723 4.170 -0.006 0.000 0.291 139 I C 0.777 176.869 176.117 -0.041 0.000 0.992 139 I CA -0.859 60.423 61.300 -0.030 0.000 1.154 139 I CB 1.885 39.844 38.000 -0.067 0.000 1.315 139 I HN 0.678 nan 8.210 nan 0.000 0.448 140 A N 6.903 129.684 122.820 -0.065 0.000 2.488 140 A HA 0.345 4.661 4.320 -0.006 0.000 0.249 140 A C 0.690 178.243 177.584 -0.052 0.000 1.083 140 A CA 0.081 52.085 52.037 -0.054 0.000 0.768 140 A CB 0.096 19.060 19.000 -0.059 0.000 1.017 140 A HN 0.876 nan 8.150 nan 0.000 0.496 141 L N 1.652 122.852 121.223 -0.038 0.000 2.640 141 L HA 0.264 4.601 4.340 -0.006 0.000 0.230 141 L C 0.321 177.172 176.870 -0.033 0.000 1.123 141 L CA 0.318 55.137 54.840 -0.035 0.000 0.900 141 L CB -0.335 41.709 42.059 -0.026 0.000 1.146 141 L HN 0.689 nan 8.230 nan 0.000 0.484 142 M N -0.976 118.604 119.600 -0.033 0.000 2.593 142 M HA 0.321 4.798 4.480 -0.006 0.000 0.290 142 M C 0.091 176.371 176.300 -0.033 0.000 1.244 142 M CA -0.581 54.701 55.300 -0.030 0.000 0.857 142 M CB 2.612 35.196 32.600 -0.026 0.000 1.738 142 M HN -0.033 nan 8.290 nan 0.000 0.461 143 S N 0.258 115.940 115.700 -0.030 0.000 2.589 143 S HA 0.274 4.741 4.470 -0.006 0.000 0.265 143 S C 1.126 175.710 174.600 -0.026 0.000 1.342 143 S CA -0.059 58.123 58.200 -0.029 0.000 1.005 143 S CB 0.878 64.063 63.200 -0.024 0.000 0.909 143 S HN 0.907 nan 8.310 nan 0.000 0.555 144 G N 1.148 109.933 108.800 -0.025 0.000 2.440 144 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.218 144 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.218 144 G C 1.335 176.224 174.900 -0.017 0.000 1.154 144 G CA 0.801 45.888 45.100 -0.022 0.000 0.767 144 G HN 0.781 nan 8.290 nan 0.000 0.552 145 K N -0.200 120.191 120.400 -0.015 0.000 2.032 145 K HA -0.035 4.281 4.320 -0.006 0.000 0.209 145 K C 2.579 179.171 176.600 -0.013 0.000 1.048 145 K CA 1.191 57.471 56.287 -0.012 0.000 0.927 145 K CB -0.330 32.164 32.500 -0.011 0.000 0.712 145 K HN 0.216 nan 8.250 nan 0.000 0.441 146 V N 1.593 121.497 119.914 -0.016 0.000 2.427 146 V HA -0.242 3.875 4.120 -0.006 0.000 0.248 146 V C 2.215 178.299 176.094 -0.017 0.000 1.051 146 V CA 1.569 63.859 62.300 -0.016 0.000 1.048 146 V CB -0.386 31.426 31.823 -0.018 0.000 0.666 146 V HN 0.362 nan 8.190 nan 0.000 0.456 147 M N -0.585 119.004 119.600 -0.020 0.000 2.149 147 M HA -0.241 4.235 4.480 -0.006 0.000 0.261 147 M C 2.202 178.492 176.300 -0.017 0.000 1.064 147 M CA 1.911 57.199 55.300 -0.021 0.000 1.102 147 M CB -0.481 32.104 32.600 -0.025 0.000 1.369 147 M HN 0.254 nan 8.290 nan 0.000 0.408 148 K N -0.511 119.880 120.400 -0.015 0.000 2.228 148 K HA -0.145 4.171 4.320 -0.006 0.000 0.202 148 K C 1.872 178.466 176.600 -0.010 0.000 1.051 148 K CA 0.993 57.274 56.287 -0.011 0.000 0.960 148 K CB 0.020 32.515 32.500 -0.008 0.000 0.743 148 K HN 0.162 nan 8.250 nan 0.000 0.458 149 E N 1.334 121.527 120.200 -0.011 0.000 2.140 149 E HA 0.006 4.352 4.350 -0.006 0.000 0.191 149 E C -0.222 176.371 176.600 -0.011 0.000 0.973 149 E CA 0.839 57.232 56.400 -0.010 0.000 0.829 149 E CB 0.378 30.072 29.700 -0.010 0.000 0.781 149 E HN -0.036 nan 8.360 nan 0.000 0.466 150 K N 1.299 121.691 120.400 -0.013 0.000 2.143 150 K HA 0.145 4.462 4.320 -0.006 0.000 0.272 150 K C 0.032 176.622 176.600 -0.016 0.000 1.001 150 K CA 0.039 56.317 56.287 -0.015 0.000 0.915 150 K CB 0.877 33.367 32.500 -0.016 0.000 1.047 150 K HN 0.170 nan 8.250 nan 0.000 0.458 151 N N 2.838 121.529 118.700 -0.016 0.000 2.204 151 N HA 0.028 4.765 4.740 -0.006 0.000 0.219 151 N C -0.361 175.137 175.510 -0.021 0.000 1.151 151 N CA -0.189 52.850 53.050 -0.018 0.000 0.867 151 N CB 0.610 39.088 38.487 -0.015 0.000 1.043 151 N HN 0.391 nan 8.380 nan 0.000 0.516 152 R N -0.513 119.975 120.500 -0.021 0.000 2.698 152 R HA 0.655 4.992 4.340 -0.006 0.000 0.275 152 R C -0.629 175.658 176.300 -0.022 0.000 1.001 152 R CA -0.355 55.731 56.100 -0.022 0.000 0.896 152 R CB 2.177 32.466 30.300 -0.019 0.000 1.218 152 R HN 0.194 nan 8.270 nan 0.000 0.462 153 G N 1.706 110.491 108.800 -0.024 0.000 2.587 153 G HA2 -0.160 3.797 3.960 -0.006 0.000 0.686 153 G HA3 -0.160 3.797 3.960 -0.006 0.000 0.686 153 G C -1.323 173.562 174.900 -0.025 0.000 1.236 153 G CA -0.949 44.137 45.100 -0.023 0.000 0.820 153 G HN 0.495 nan 8.290 nan 0.000 0.645 154 K N 0.569 120.955 120.400 -0.023 0.000 2.322 154 K HA 0.614 4.931 4.320 -0.006 0.000 0.283 154 K C 1.249 177.836 176.600 -0.022 0.000 1.042 154 K CA 0.445 56.719 56.287 -0.023 0.000 0.958 154 K CB 0.834 33.323 32.500 -0.018 0.000 0.984 154 K HN 0.994 nan 8.250 nan 0.000 0.473 155 A N 4.241 127.048 122.820 -0.022 0.000 1.993 155 A HA 0.190 4.507 4.320 -0.006 0.000 0.207 155 A C -0.166 177.405 177.584 -0.021 0.000 1.224 155 A CA 0.306 52.330 52.037 -0.023 0.000 0.749 155 A CB 0.687 19.673 19.000 -0.024 0.000 0.884 155 A HN 0.413 nan 8.150 nan 0.000 0.467 156 V N 0.769 120.675 119.914 -0.014 0.000 2.623 156 V HA 0.337 4.454 4.120 -0.006 0.000 0.304 156 V C -0.885 175.213 176.094 0.006 0.000 1.054 156 V CA -0.947 61.350 62.300 -0.006 0.000 0.882 156 V CB 1.744 33.567 31.823 -0.000 0.000 1.002 156 V HN 0.344 nan 8.190 nan 0.000 0.424 157 K N 3.995 124.402 120.400 0.011 0.000 2.292 157 K HA 0.423 4.739 4.320 -0.006 0.000 0.290 157 K C -0.646 175.988 176.600 0.056 0.000 1.083 157 K CA -0.044 56.260 56.287 0.028 0.000 0.918 157 K CB 0.681 33.195 32.500 0.023 0.000 1.089 157 K HN 0.474 nan 8.250 nan 0.000 0.473 158 V N 7.320 127.273 119.914 0.066 0.000 2.572 158 V HA 0.067 4.184 4.120 -0.006 0.000 0.291 158 V C 1.352 177.527 176.094 0.134 0.000 1.039 158 V CA 0.163 62.524 62.300 0.100 0.000 1.055 158 V CB 0.597 32.477 31.823 0.095 0.000 0.969 158 V HN 0.844 nan 8.190 nan 0.000 0.482 159 I N 0.964 121.632 120.570 0.164 0.000 4.288 159 I HA 0.431 4.598 4.170 -0.006 0.000 0.331 159 I C 0.589 176.841 176.117 0.225 0.000 1.322 159 I CA 0.229 61.637 61.300 0.179 0.000 1.149 159 I CB 0.347 38.459 38.000 0.186 0.000 1.112 159 I HN 0.736 nan 8.210 nan 0.000 0.403 160 H N 1.634 120.766 119.070 0.104 0.000 3.129 160 H HA 0.372 4.924 4.556 -0.006 0.000 0.342 160 H C -1.775 173.617 175.328 0.106 0.000 1.092 160 H CA -0.546 55.527 56.048 0.043 0.000 1.310 160 H CB 1.497 31.270 29.762 0.018 0.000 1.932 160 H HN 0.464 nan 8.280 nan 0.000 0.507 161 H N 2.507 121.483 119.070 -0.158 0.000 2.928 161 H HA 0.707 5.260 4.556 -0.006 0.000 0.371 161 H C -0.947 174.182 175.328 -0.332 0.000 1.186 161 H CA -0.469 55.416 56.048 -0.270 0.000 1.134 161 H CB 1.278 30.966 29.762 -0.123 0.000 1.824 161 H HN 0.691 nan 8.280 nan 0.000 0.554 162 A N 1.685 124.284 122.820 -0.370 0.000 2.531 162 A HA 0.294 4.610 4.320 -0.006 0.000 0.236 162 A C 0.704 177.922 177.584 -0.610 0.000 1.062 162 A CA 0.434 51.924 52.037 -0.911 0.000 0.760 162 A CB -0.478 17.848 19.000 -1.123 0.000 0.995 162 A HN 0.998 nan 8.150 nan 0.000 0.501 163 R N -0.934 119.027 120.500 -0.898 0.000 3.653 163 R HA -0.179 4.157 4.340 -0.006 0.000 0.485 163 R C -0.070 176.209 176.300 -0.036 0.000 0.840 163 R CA 1.355 57.305 56.100 -0.250 0.000 1.409 163 R CB -2.014 28.218 30.300 -0.114 0.000 2.089 163 R HN 1.029 nan 8.270 nan 0.000 0.482 164 D N 0.481 120.766 120.400 -0.191 0.000 2.447 164 D HA 0.108 4.744 4.640 -0.006 0.000 0.265 164 D C 0.964 177.309 176.300 0.074 0.000 1.250 164 D CA -0.367 53.528 54.000 -0.175 0.000 1.046 164 D CB 0.553 41.034 40.800 -0.531 0.000 1.095 164 D HN -0.264 nan 8.370 nan 0.000 0.555 165 K N -0.383 120.071 120.400 0.091 0.000 2.155 165 K HA 0.063 4.380 4.320 -0.006 0.000 0.203 165 K C 2.024 178.711 176.600 0.145 0.000 1.052 165 K CA 0.515 56.920 56.287 0.197 0.000 0.948 165 K CB -0.425 32.276 32.500 0.335 0.000 0.728 165 K HN 0.525 nan 8.250 nan 0.000 0.448 166 I N -0.010 120.444 120.570 -0.193 0.000 2.226 166 I HA -0.279 3.887 4.170 -0.006 0.000 0.245 166 I C 2.428 178.484 176.117 -0.102 0.000 1.100 166 I CA 1.045 62.031 61.300 -0.524 0.000 1.374 166 I CB -0.321 37.096 38.000 -0.971 0.000 1.057 166 I HN 0.331 nan 8.210 nan 0.000 0.413 167 W N 2.603 123.874 121.300 -0.049 0.000 2.335 167 W HA -0.233 4.424 4.660 -0.005 0.000 0.311 167 W C 2.180 178.684 176.519 -0.025 0.000 1.213 167 W CA 1.836 59.193 57.345 0.020 0.000 1.274 167 W CB -0.234 29.232 29.460 0.010 0.000 1.148 167 W HN 0.226 nan 8.180 nan 0.000 0.498 168 E N 0.028 120.304 120.200 0.127 0.000 2.097 168 E HA -0.242 4.105 4.350 -0.006 0.000 0.196 168 E C 1.961 178.518 176.600 -0.072 0.000 1.000 168 E CA 2.312 58.729 56.400 0.028 0.000 0.804 168 E CB -0.456 29.310 29.700 0.110 0.000 0.740 168 E HN 0.318 nan 8.360 nan 0.000 0.454 169 V N -1.495 118.403 119.914 -0.026 0.000 3.608 169 V HA 0.071 4.188 4.120 -0.006 0.000 0.269 169 V C 1.763 177.796 176.094 -0.102 0.000 1.245 169 V CA 1.281 63.565 62.300 -0.026 0.000 1.138 169 V CB 0.092 31.971 31.823 0.093 0.000 0.841 169 V HN 0.247 nan 8.190 nan 0.000 0.451 170 T N -2.675 111.764 114.554 -0.193 0.000 2.969 170 T HA 0.580 4.926 4.350 -0.006 0.000 0.250 170 T C 0.982 175.461 174.700 -0.367 0.000 1.021 170 T CA 0.597 62.557 62.100 -0.233 0.000 1.003 170 T CB 0.286 69.035 68.868 -0.199 0.000 1.040 170 T HN 0.814 nan 8.240 nan 0.000 0.492 171 A N 0.000 122.462 122.820 -0.597 0.000 2.254 171 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 171 A CA 0.000 51.541 52.037 -0.827 0.000 0.836 171 A CB 0.000 17.978 19.000 -1.704 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486