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 2gzw_1_C DATA FIRST_RESID 7 DATA SEQUENCE TDPTLEWFLS HCHIHKYPSK STLIHQGEKA ETLYYIVKGS VAVLIKDEEG DATA SEQUENCE KEMILSYLNQ GDFIGELGLF EEGQERSAWV RAKTACEVAE ISYKKFRQLI DATA SEQUENCE QVNPDILMRL SAQMARRLQV TSEKVGNLAF LDVTGRIAQT LLNLAKQPDA DATA SEQUENCE MTHPDGMQIK ITRQEIGQIV GCSRETVGRI LKMLEDQNLI SAHGKTIVVY 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.738 174.700 0.064 0.000 1.109 7 T CA 0.000 62.136 62.100 0.060 0.000 1.349 7 T CB 0.000 68.899 68.868 0.052 0.000 0.612 8 D N 1.576 122.024 120.400 0.079 0.000 2.738 8 D HA 0.427 5.068 4.640 0.000 0.000 0.237 8 D C -2.391 173.971 176.300 0.104 0.000 1.123 8 D CA -1.833 52.217 54.000 0.084 0.000 0.856 8 D CB 2.266 43.120 40.800 0.090 0.000 1.552 8 D HN 0.241 nan 8.370 nan 0.000 0.480 9 P HA -0.103 nan 4.420 nan 0.000 0.217 9 P C 1.396 178.820 177.300 0.207 0.000 1.150 9 P CA 1.336 64.509 63.100 0.122 0.000 0.832 9 P CB 0.244 31.985 31.700 0.069 0.000 0.787 10 T N 0.074 114.747 114.554 0.198 0.000 2.607 10 T HA -0.169 4.181 4.350 0.000 0.000 0.267 10 T C 1.746 176.695 174.700 0.415 0.000 1.049 10 T CA 1.320 63.611 62.100 0.319 0.000 1.162 10 T CB -1.049 67.955 68.868 0.227 0.000 0.863 10 T HN 0.060 nan 8.240 nan 0.000 0.424 11 L N 0.403 121.791 121.223 0.275 0.000 2.042 11 L HA -0.129 4.211 4.340 0.000 0.000 0.210 11 L C 2.801 179.803 176.870 0.220 0.000 1.076 11 L CA 1.390 56.375 54.840 0.242 0.000 0.749 11 L CB -0.525 41.617 42.059 0.138 0.000 0.893 11 L HN 0.232 nan 8.230 nan 0.000 0.432 12 E N -0.417 119.896 120.200 0.188 0.000 2.077 12 E HA -0.263 4.088 4.350 0.000 0.000 0.193 12 E C 1.804 178.499 176.600 0.157 0.000 0.989 12 E CA 1.357 57.835 56.400 0.130 0.000 0.800 12 E CB -0.260 29.511 29.700 0.119 0.000 0.746 12 E HN 0.451 nan 8.360 nan 0.000 0.452 13 W N 0.076 121.423 121.300 0.078 0.000 2.355 13 W HA -0.211 4.449 4.660 0.000 0.000 0.309 13 W C 1.901 178.525 176.519 0.173 0.000 1.206 13 W CA 1.731 59.133 57.345 0.095 0.000 1.284 13 W CB -0.879 28.657 29.460 0.127 0.000 1.145 13 W HN 0.179 nan 8.180 nan 0.000 0.502 14 F N 1.107 121.005 119.950 -0.087 0.000 2.069 14 F HA -0.209 4.318 4.527 0.000 0.000 0.298 14 F C 2.053 177.746 175.800 -0.179 0.000 1.113 14 F CA 2.387 60.232 58.000 -0.258 0.000 1.214 14 F CB -1.029 37.950 39.000 -0.035 0.000 0.978 14 F HN -0.108 nan 8.300 nan 0.000 0.474 15 L N 0.496 121.364 121.223 -0.591 0.000 2.131 15 L HA -0.218 4.122 4.340 0.000 0.000 0.210 15 L C 2.814 179.434 176.870 -0.417 0.000 1.092 15 L CA 1.442 55.890 54.840 -0.652 0.000 0.759 15 L CB -1.046 40.829 42.059 -0.306 0.000 0.903 15 L HN 0.449 nan 8.230 nan 0.000 0.435 16 S N -1.331 114.177 115.700 -0.321 0.000 2.399 16 S HA -0.224 4.247 4.470 0.000 0.000 0.231 16 S C 1.768 176.141 174.600 -0.379 0.000 1.022 16 S CA 0.950 58.968 58.200 -0.303 0.000 0.983 16 S CB -0.495 62.528 63.200 -0.294 0.000 0.803 16 S HN 0.485 nan 8.310 nan 0.000 0.480 17 H N -0.149 118.708 119.070 -0.355 0.000 2.533 17 H HA 0.359 4.915 4.556 0.001 0.000 0.271 17 H C 0.237 175.371 175.328 -0.322 0.000 1.000 17 H CA -0.045 55.814 56.048 -0.315 0.000 1.149 17 H CB -0.400 29.132 29.762 -0.383 0.000 1.375 17 H HN 0.420 nan 8.280 nan 0.000 0.582 18 C N -0.165 118.968 119.300 -0.278 0.000 2.401 18 C HA 0.351 4.811 4.460 0.000 0.000 0.356 18 C C 0.620 175.562 174.990 -0.080 0.000 1.192 18 C CA -0.645 58.208 59.018 -0.275 0.000 2.028 18 C CB 1.307 28.795 27.740 -0.419 0.000 2.344 18 C HN 0.498 nan 8.230 nan 0.000 0.525 19 H N 1.304 120.272 119.070 -0.171 0.000 2.541 19 H HA 0.389 4.945 4.556 0.001 0.000 0.316 19 H C -0.180 174.896 175.328 -0.419 0.000 1.043 19 H CA -0.738 55.164 56.048 -0.243 0.000 1.232 19 H CB 0.659 30.332 29.762 -0.149 0.000 1.406 19 H HN 0.347 nan 8.280 nan 0.000 0.469 20 I N 3.547 123.940 120.570 -0.294 0.000 2.662 20 I HA 0.144 4.314 4.170 0.000 0.000 0.291 20 I C 0.546 176.340 176.117 -0.538 0.000 1.046 20 I CA -0.006 61.129 61.300 -0.275 0.000 1.361 20 I CB 0.715 38.644 38.000 -0.118 0.000 1.429 20 I HN 0.664 nan 8.210 nan 0.000 0.558 21 H N 3.300 122.412 119.070 0.070 0.000 3.046 21 H HA 0.417 4.973 4.556 0.000 0.000 0.363 21 H C -0.702 174.570 175.328 -0.092 0.000 1.203 21 H CA -0.839 55.175 56.048 -0.056 0.000 1.169 21 H CB 1.943 31.638 29.762 -0.112 0.000 1.851 21 H HN 0.299 nan 8.280 nan 0.000 0.546 22 K N 1.953 122.303 120.400 -0.083 0.000 2.138 22 K HA 0.430 4.751 4.320 0.000 0.000 0.263 22 K C -0.902 175.527 176.600 -0.286 0.000 0.965 22 K CA -0.487 55.754 56.287 -0.077 0.000 0.868 22 K CB 1.420 33.891 32.500 -0.049 0.000 1.083 22 K HN 0.470 nan 8.250 nan 0.000 0.443 23 Y N 1.535 121.847 120.300 0.020 0.000 2.457 23 Y HA 0.254 4.805 4.550 0.000 0.000 0.343 23 Y C -1.749 174.145 175.900 -0.009 0.000 0.994 23 Y CA -1.785 56.314 58.100 -0.002 0.000 1.031 23 Y CB 1.864 40.311 38.460 -0.021 0.000 1.246 23 Y HN 0.496 nan 8.280 nan 0.000 0.449 24 P HA -0.011 nan 4.420 nan 0.000 0.291 24 P C 0.553 177.891 177.300 0.063 0.000 1.287 24 P CA 0.213 63.357 63.100 0.072 0.000 0.767 24 P CB 0.960 32.692 31.700 0.052 0.000 1.290 25 S N -1.364 114.355 115.700 0.032 0.000 2.441 25 S HA 0.020 4.491 4.470 0.000 0.000 0.224 25 S C 1.284 175.887 174.600 0.005 0.000 1.043 25 S CA 0.511 58.719 58.200 0.014 0.000 0.948 25 S CB -0.342 62.860 63.200 0.002 0.000 0.810 25 S HN 0.264 nan 8.310 nan 0.000 0.504 26 K N 2.730 123.135 120.400 0.007 0.000 2.446 26 K HA 0.232 4.553 4.320 0.000 0.000 0.203 26 K C 0.305 176.907 176.600 0.002 0.000 1.027 26 K CA -0.049 56.238 56.287 -0.001 0.000 1.166 26 K CB 0.237 32.735 32.500 -0.002 0.000 0.869 26 K HN 0.491 nan 8.250 nan 0.000 0.504 27 S N 0.271 115.979 115.700 0.014 0.000 2.584 27 S HA 0.258 4.728 4.470 0.000 0.000 0.273 27 S C 0.209 174.790 174.600 -0.032 0.000 1.311 27 S CA -0.489 57.724 58.200 0.023 0.000 1.034 27 S CB 1.227 64.479 63.200 0.087 0.000 0.939 27 S HN 0.029 nan 8.310 nan 0.000 0.513 28 T N 3.999 118.527 114.554 -0.044 0.000 2.747 28 T HA 0.275 4.626 4.350 0.000 0.000 0.301 28 T C 0.962 175.535 174.700 -0.211 0.000 0.952 28 T CA -0.470 61.543 62.100 -0.146 0.000 0.983 28 T CB 0.305 69.034 68.868 -0.232 0.000 0.930 28 T HN 0.445 nan 8.240 nan 0.000 0.494 29 L N 3.804 124.852 121.223 -0.292 0.000 2.072 29 L HA 0.277 4.617 4.340 0.000 0.000 0.205 29 L C 0.767 177.433 176.870 -0.340 0.000 1.079 29 L CA 1.429 55.995 54.840 -0.456 0.000 0.752 29 L CB -0.265 41.413 42.059 -0.635 0.000 0.906 29 L HN 0.602 nan 8.230 nan 0.000 0.436 30 I N -1.285 119.124 120.570 -0.268 0.000 2.498 30 I HA 0.236 4.406 4.170 0.000 0.000 0.290 30 I C -0.649 175.330 176.117 -0.230 0.000 1.032 30 I CA -0.619 60.583 61.300 -0.163 0.000 1.073 30 I CB 1.697 39.637 38.000 -0.100 0.000 1.251 30 I HN 0.027 nan 8.210 nan 0.000 0.426 31 H N 5.417 124.442 119.070 -0.075 0.000 2.488 31 H HA 0.225 4.781 4.556 0.000 0.000 0.322 31 H C -0.283 174.729 175.328 -0.526 0.000 1.078 31 H CA -0.511 55.427 56.048 -0.183 0.000 1.260 31 H CB 1.962 31.741 29.762 0.029 0.000 1.425 31 H HN 0.494 nan 8.280 nan 0.000 0.471 32 Q N 1.150 120.210 119.800 -1.232 0.000 2.432 32 Q HA 0.036 4.376 4.340 0.000 0.000 0.264 32 Q C 0.966 176.643 176.000 -0.538 0.000 1.035 32 Q CA 1.026 56.179 55.803 -1.084 0.000 0.908 32 Q CB 0.688 28.208 28.738 -2.030 0.000 1.280 32 Q HN 1.037 nan 8.270 nan 0.000 0.455 33 G N 3.003 111.613 108.800 -0.316 0.000 2.212 33 G HA2 -0.305 3.656 3.960 0.000 0.000 0.266 33 G HA3 -0.305 3.656 3.960 0.000 0.000 0.266 33 G C 0.138 174.987 174.900 -0.085 0.000 0.978 33 G CA 0.709 45.718 45.100 -0.152 0.000 0.632 33 G HN 0.584 nan 8.290 nan 0.000 0.537 34 E N 0.726 120.875 120.200 -0.084 0.000 2.349 34 E HA 0.599 4.949 4.350 0.000 0.000 0.265 34 E C 0.665 177.252 176.600 -0.022 0.000 1.064 34 E CA -0.447 55.935 56.400 -0.030 0.000 0.886 34 E CB 0.399 30.106 29.700 0.011 0.000 1.036 34 E HN 0.334 nan 8.360 nan 0.000 0.413 35 K N 0.826 121.219 120.400 -0.011 0.000 2.436 35 K HA 0.347 4.668 4.320 0.000 0.000 0.275 35 K C -0.794 175.798 176.600 -0.014 0.000 0.999 35 K CA 0.093 56.375 56.287 -0.008 0.000 0.980 35 K CB 0.851 33.344 32.500 -0.011 0.000 0.919 35 K HN 0.429 nan 8.250 nan 0.000 0.484 36 A N 3.120 125.942 122.820 0.003 0.000 2.287 36 A HA 0.323 4.643 4.320 0.000 0.000 0.317 36 A C -0.347 177.167 177.584 -0.118 0.000 1.220 36 A CA -0.529 51.501 52.037 -0.012 0.000 0.835 36 A CB 0.327 19.409 19.000 0.135 0.000 1.180 36 A HN 0.895 nan 8.150 nan 0.000 0.500 37 E N 1.199 121.092 120.200 -0.512 0.000 2.767 37 E HA 0.110 4.461 4.350 0.000 0.000 0.192 37 E C -0.840 175.073 176.600 -1.145 0.000 0.938 37 E CA 0.036 55.989 56.400 -0.746 0.000 1.312 37 E CB 1.145 30.681 29.700 -0.273 0.000 1.072 37 E HN 0.555 nan 8.360 nan 0.000 0.511 38 T N 1.372 115.192 114.554 -1.224 0.000 2.912 38 T HA 0.469 4.820 4.350 0.000 0.000 0.299 38 T C -1.300 172.957 174.700 -0.739 0.000 1.052 38 T CA -0.583 60.994 62.100 -0.871 0.000 0.996 38 T CB 2.248 70.753 68.868 -0.605 0.000 1.070 38 T HN -0.016 nan 8.240 nan 0.000 0.465 39 L N 3.019 123.961 121.223 -0.468 0.000 2.317 39 L HA 0.715 5.055 4.340 0.000 0.000 0.281 39 L C -1.701 174.980 176.870 -0.315 0.000 1.024 39 L CA -0.427 54.287 54.840 -0.210 0.000 0.810 39 L CB 0.620 42.586 42.059 -0.155 0.000 1.240 39 L HN 0.600 nan 8.230 nan 0.000 0.427 40 Y N 3.969 124.364 120.300 0.158 0.000 2.549 40 Y HA 0.575 5.125 4.550 0.001 0.000 0.339 40 Y C -1.182 174.872 175.900 0.257 0.000 1.053 40 Y CA -0.439 57.764 58.100 0.171 0.000 1.105 40 Y CB 1.804 40.310 38.460 0.076 0.000 1.258 40 Y HN 0.546 nan 8.280 nan 0.000 0.478 41 Y N 1.888 122.327 120.300 0.231 0.000 2.362 41 Y HA 0.512 5.062 4.550 0.000 0.000 0.326 41 Y C -1.401 174.511 175.900 0.021 0.000 1.083 41 Y CA -1.160 56.941 58.100 0.002 0.000 1.073 41 Y CB 0.940 39.385 38.460 -0.026 0.000 1.211 41 Y HN 0.536 nan 8.280 nan 0.000 0.433 42 I N 7.638 127.872 120.570 -0.559 0.000 2.406 42 I HA 0.062 4.232 4.170 0.000 0.000 0.293 42 I C 0.574 176.455 176.117 -0.392 0.000 1.101 42 I CA -0.009 61.074 61.300 -0.363 0.000 1.334 42 I CB 0.782 38.608 38.000 -0.289 0.000 1.421 42 I HN 0.634 nan 8.210 nan 0.000 0.513 43 V N 5.493 125.358 119.914 -0.081 0.000 2.446 43 V HA -0.021 4.099 4.120 0.000 0.000 0.244 43 V C 0.735 176.825 176.094 -0.008 0.000 1.039 43 V CA 1.445 63.764 62.300 0.032 0.000 1.045 43 V CB -0.446 31.439 31.823 0.103 0.000 0.681 43 V HN 0.641 nan 8.190 nan 0.000 0.459 44 K N -1.625 118.767 120.400 -0.013 0.000 2.523 44 K HA 0.627 4.947 4.320 0.000 0.000 0.257 44 K C -0.283 176.307 176.600 -0.017 0.000 0.932 44 K CA 0.454 56.735 56.287 -0.011 0.000 0.812 44 K CB 2.080 34.586 32.500 0.010 0.000 1.326 44 K HN 0.394 nan 8.250 nan 0.000 0.433 45 G N 0.421 109.206 108.800 -0.026 0.000 2.434 45 G HA2 0.178 4.138 3.960 0.000 0.000 0.671 45 G HA3 0.178 4.138 3.960 0.000 0.000 0.671 45 G C -1.391 173.480 174.900 -0.047 0.000 1.280 45 G CA -0.428 44.654 45.100 -0.029 0.000 0.975 45 G HN 1.089 nan 8.290 nan 0.000 0.510 46 S N -1.622 114.049 115.700 -0.049 0.000 2.546 46 S HA 0.946 5.417 4.470 0.000 0.000 0.274 46 S C -0.177 174.397 174.600 -0.042 0.000 1.121 46 S CA 0.228 58.396 58.200 -0.052 0.000 0.887 46 S CB 1.894 65.048 63.200 -0.076 0.000 1.094 46 S HN 2.393 nan 8.310 nan 0.000 0.474 47 V N -1.556 118.351 119.914 -0.011 0.000 3.155 47 V HA 1.055 5.175 4.120 0.000 0.000 0.313 47 V C -0.407 175.763 176.094 0.127 0.000 1.162 47 V CA -0.947 61.361 62.300 0.014 0.000 1.048 47 V CB 1.196 33.002 31.823 -0.029 0.000 1.092 47 V HN 1.679 nan 8.190 nan 0.000 0.447 48 A N 0.976 123.875 122.820 0.131 0.000 2.343 48 A HA 0.811 5.132 4.320 0.000 0.000 0.308 48 A C -0.873 176.762 177.584 0.084 0.000 1.092 48 A CA -0.595 51.571 52.037 0.214 0.000 0.751 48 A CB 1.544 20.705 19.000 0.268 0.000 1.203 48 A HN 1.302 nan 8.150 nan 0.000 0.452 49 V N 4.184 124.117 119.914 0.033 0.000 2.383 49 V HA 0.589 4.709 4.120 0.000 0.000 0.275 49 V C -0.053 176.049 176.094 0.014 0.000 1.036 49 V CA -0.072 62.242 62.300 0.024 0.000 0.889 49 V CB 0.364 32.191 31.823 0.006 0.000 0.985 49 V HN 0.827 nan 8.190 nan 0.000 0.459 50 L N 4.769 126.042 121.223 0.083 0.000 2.409 50 L HA 0.874 5.214 4.340 0.000 0.000 0.255 50 L C -0.634 176.362 176.870 0.211 0.000 1.027 50 L CA -1.064 53.831 54.840 0.092 0.000 0.834 50 L CB 2.245 44.336 42.059 0.054 0.000 1.426 50 L HN 0.589 nan 8.230 nan 0.000 0.411 51 I N -1.974 118.699 120.570 0.172 0.000 3.206 51 I HA 0.738 4.908 4.170 0.000 0.000 0.313 51 I C -1.109 175.118 176.117 0.184 0.000 1.103 51 I CA -0.923 60.533 61.300 0.260 0.000 0.985 51 I CB 2.411 40.497 38.000 0.144 0.000 1.240 51 I HN 0.635 nan 8.210 nan 0.000 0.464 52 K N 1.165 121.702 120.400 0.227 0.000 2.477 52 K HA 0.333 4.653 4.320 0.000 0.000 0.255 52 K C -1.483 175.171 176.600 0.090 0.000 0.952 52 K CA -0.802 55.538 56.287 0.088 0.000 0.826 52 K CB 2.199 34.676 32.500 -0.038 0.000 1.331 52 K HN 0.794 nan 8.250 nan 0.000 0.437 53 D N 0.547 120.969 120.400 0.037 0.000 2.511 53 D HA 0.075 4.716 4.640 0.000 0.000 0.276 53 D C 0.462 176.780 176.300 0.030 0.000 1.220 53 D CA -0.061 53.960 54.000 0.034 0.000 1.077 53 D CB 0.702 41.510 40.800 0.014 0.000 1.126 53 D HN 0.319 nan 8.370 nan 0.000 0.583 54 E N -0.505 119.709 120.200 0.025 0.000 2.107 54 E HA -0.107 4.244 4.350 0.000 0.000 0.191 54 E C 0.925 177.529 176.600 0.006 0.000 0.982 54 E CA 0.941 57.354 56.400 0.022 0.000 0.809 54 E CB -0.142 29.570 29.700 0.020 0.000 0.756 54 E HN 0.460 nan 8.360 nan 0.000 0.459 55 E N -0.246 119.953 120.200 -0.002 0.000 2.301 55 E HA 0.170 4.520 4.350 0.000 0.000 0.195 55 E C 0.807 177.392 176.600 -0.024 0.000 1.171 55 E CA 0.414 56.807 56.400 -0.011 0.000 1.142 55 E CB -0.355 29.339 29.700 -0.009 0.000 1.218 55 E HN 0.350 nan 8.360 nan 0.000 0.448 56 G N 0.685 109.465 108.800 -0.034 0.000 2.196 56 G HA2 -0.415 3.546 3.960 0.000 0.000 0.268 56 G HA3 -0.415 3.546 3.960 0.000 0.000 0.268 56 G C 0.278 175.139 174.900 -0.066 0.000 0.975 56 G CA 0.475 45.536 45.100 -0.065 0.000 0.648 56 G HN 0.348 nan 8.290 nan 0.000 0.538 57 K N 1.314 121.690 120.400 -0.040 0.000 2.484 57 K HA 0.278 4.599 4.320 0.000 0.000 0.280 57 K C 0.409 176.985 176.600 -0.039 0.000 1.013 57 K CA 0.595 56.861 56.287 -0.035 0.000 1.029 57 K CB 0.379 32.867 32.500 -0.020 0.000 0.902 57 K HN 0.562 nan 8.250 nan 0.000 0.481 58 E N 2.750 122.923 120.200 -0.045 0.000 2.207 58 E HA 0.395 4.745 4.350 0.000 0.000 0.270 58 E C -0.757 175.827 176.600 -0.026 0.000 0.927 58 E CA -0.780 55.594 56.400 -0.043 0.000 0.799 58 E CB 2.174 31.833 29.700 -0.069 0.000 1.172 58 E HN 0.392 nan 8.360 nan 0.000 0.404 59 M N 2.813 122.404 119.600 -0.015 0.000 2.393 59 M HA 0.419 4.900 4.480 0.000 0.000 0.299 59 M C -1.801 174.477 176.300 -0.035 0.000 1.103 59 M CA -0.524 54.761 55.300 -0.025 0.000 0.910 59 M CB 1.471 34.060 32.600 -0.018 0.000 1.659 59 M HN 0.511 nan 8.290 nan 0.000 0.445 60 I N 5.960 126.483 120.570 -0.078 0.000 2.312 60 I HA 0.113 4.284 4.170 0.000 0.000 0.291 60 I C 0.572 176.596 176.117 -0.155 0.000 1.031 60 I CA -0.223 60.990 61.300 -0.144 0.000 1.293 60 I CB 1.111 38.950 38.000 -0.268 0.000 1.403 60 I HN 0.857 nan 8.210 nan 0.000 0.484 61 L N 4.239 125.392 121.223 -0.116 0.000 2.270 61 L HA 0.084 4.425 4.340 0.000 0.000 0.210 61 L C 0.864 177.657 176.870 -0.129 0.000 1.104 61 L CA 0.715 55.500 54.840 -0.093 0.000 0.804 61 L CB 0.005 42.038 42.059 -0.043 0.000 0.937 61 L HN 0.737 nan 8.230 nan 0.000 0.450 62 S N -2.359 113.226 115.700 -0.191 0.000 2.683 62 S HA 0.352 4.822 4.470 0.000 0.000 0.278 62 S C -1.891 172.596 174.600 -0.187 0.000 1.059 62 S CA -0.735 57.350 58.200 -0.191 0.000 0.847 62 S CB 0.580 63.743 63.200 -0.061 0.000 1.078 62 S HN -0.026 nan 8.310 nan 0.000 0.456 63 Y N 1.736 122.036 120.300 0.001 0.000 2.360 63 Y HA 0.747 5.297 4.550 0.001 0.000 0.337 63 Y C 0.162 176.057 175.900 -0.008 0.000 1.039 63 Y CA -0.859 57.237 58.100 -0.007 0.000 1.109 63 Y CB 1.463 39.918 38.460 -0.008 0.000 1.201 63 Y HN 0.644 nan 8.280 nan 0.000 0.458 64 L N 3.399 124.713 121.223 0.151 0.000 2.354 64 L HA 0.607 4.948 4.340 0.000 0.000 0.264 64 L C -0.461 176.422 176.870 0.021 0.000 1.008 64 L CA -0.815 54.064 54.840 0.064 0.000 0.819 64 L CB 2.082 44.163 42.059 0.036 0.000 1.339 64 L HN 0.674 nan 8.230 nan 0.000 0.420 65 N N -0.192 118.500 118.700 -0.014 0.000 3.455 65 N HA 0.174 4.914 4.740 0.000 0.000 0.358 65 N C -1.203 174.249 175.510 -0.097 0.000 1.580 65 N CA -0.776 52.247 53.050 -0.045 0.000 0.692 65 N CB 0.642 39.113 38.487 -0.027 0.000 1.978 65 N HN 0.531 nan 8.380 nan 0.000 0.651 66 Q N 0.136 119.882 119.800 -0.091 0.000 2.286 66 Q HA 0.274 4.614 4.340 0.000 0.000 0.290 66 Q C 0.620 176.526 176.000 -0.156 0.000 1.049 66 Q CA 1.238 56.963 55.803 -0.129 0.000 0.923 66 Q CB -0.130 28.572 28.738 -0.061 0.000 1.183 66 Q HN 0.824 nan 8.270 nan 0.000 0.383 67 G N 3.483 112.079 108.800 -0.340 0.000 2.213 67 G HA2 -0.187 3.773 3.960 0.000 0.000 0.236 67 G HA3 -0.187 3.773 3.960 0.000 0.000 0.236 67 G C -0.432 174.258 174.900 -0.351 0.000 0.991 67 G CA 0.052 44.987 45.100 -0.275 0.000 0.629 67 G HN 0.695 nan 8.290 nan 0.000 0.517 68 D N 0.282 120.464 120.400 -0.364 0.000 2.255 68 D HA 0.595 5.235 4.640 0.000 0.000 0.249 68 D C 0.370 176.540 176.300 -0.216 0.000 1.078 68 D CA -0.099 53.810 54.000 -0.152 0.000 0.896 68 D CB 0.785 41.557 40.800 -0.047 0.000 1.194 68 D HN 0.065 nan 8.370 nan 0.000 0.429 69 F N 0.839 120.812 119.950 0.038 0.000 2.370 69 F HA 0.472 4.999 4.527 0.001 0.000 0.319 69 F C 0.788 176.630 175.800 0.069 0.000 1.129 69 F CA -0.359 57.707 58.000 0.111 0.000 1.109 69 F CB 0.793 39.846 39.000 0.089 0.000 1.262 69 F HN 0.044 nan 8.300 nan 0.000 0.534 70 I N -0.269 120.496 120.570 0.325 0.000 2.894 70 I HA 0.457 4.627 4.170 0.000 0.000 0.302 70 I C 0.278 176.565 176.117 0.283 0.000 1.188 70 I CA -1.080 60.361 61.300 0.235 0.000 1.014 70 I CB 2.061 40.157 38.000 0.160 0.000 1.242 70 I HN 0.666 nan 8.210 nan 0.000 0.430 71 G N 3.004 111.933 108.800 0.216 0.000 2.273 71 G HA2 -0.225 3.735 3.960 0.000 0.000 0.280 71 G HA3 -0.225 3.735 3.960 0.000 0.000 0.280 71 G C 0.674 175.691 174.900 0.196 0.000 1.047 71 G CA 0.647 45.876 45.100 0.215 0.000 0.869 71 G HN 0.894 nan 8.290 nan 0.000 0.502 72 E N -0.343 119.932 120.200 0.125 0.000 2.447 72 E HA 0.085 4.435 4.350 0.000 0.000 0.195 72 E C 2.248 178.850 176.600 0.004 0.000 1.028 72 E CA 0.190 56.601 56.400 0.019 0.000 0.876 72 E CB -0.293 29.399 29.700 -0.014 0.000 0.885 72 E HN 0.570 nan 8.360 nan 0.000 0.500 73 L N 0.607 121.875 121.223 0.076 0.000 2.465 73 L HA 0.117 4.457 4.340 0.000 0.000 0.224 73 L C 1.984 178.893 176.870 0.065 0.000 1.145 73 L CA 1.016 55.914 54.840 0.097 0.000 0.834 73 L CB -0.134 41.969 42.059 0.073 0.000 0.944 73 L HN 0.210 nan 8.230 nan 0.000 0.451 74 G N -0.753 108.055 108.800 0.014 0.000 3.277 74 G HA2 0.039 4.000 3.960 0.000 0.000 0.243 74 G HA3 0.039 4.000 3.960 0.000 0.000 0.243 74 G C 1.232 175.887 174.900 -0.409 0.000 1.107 74 G CA -0.284 44.818 45.100 0.004 0.000 0.771 74 G HN 0.169 nan 8.290 nan 0.000 0.544 75 L N -0.653 119.966 121.223 -1.007 0.000 2.291 75 L HA 0.289 4.630 4.340 0.000 0.000 0.214 75 L C 1.648 177.834 176.870 -1.140 0.000 1.120 75 L CA 1.531 55.339 54.840 -1.720 0.000 0.799 75 L CB -0.281 40.773 42.059 -1.674 0.000 0.925 75 L HN 0.177 nan 8.230 nan 0.000 0.446 76 F N -0.505 119.275 119.950 -0.284 0.000 2.776 76 F HA 0.297 4.824 4.527 -0.000 0.000 0.300 76 F C 0.804 176.545 175.800 -0.099 0.000 1.116 76 F CA -0.133 57.774 58.000 -0.155 0.000 1.375 76 F CB 0.063 38.994 39.000 -0.116 0.000 1.109 76 F HN 0.103 nan 8.300 nan 0.000 0.585 77 E N 0.667 120.869 120.200 0.002 0.000 2.307 77 E HA 0.176 4.527 4.350 0.000 0.000 0.280 77 E C -0.958 175.651 176.600 0.016 0.000 0.900 77 E CA -0.437 55.977 56.400 0.023 0.000 0.790 77 E CB 1.315 31.043 29.700 0.046 0.000 1.261 77 E HN 0.141 nan 8.360 nan 0.000 0.405 78 E N 1.306 121.521 120.200 0.026 0.000 2.392 78 E HA 0.336 4.687 4.350 0.000 0.000 0.259 78 E C 0.674 177.299 176.600 0.041 0.000 1.108 78 E CA 0.799 57.228 56.400 0.048 0.000 0.916 78 E CB 0.914 30.641 29.700 0.044 0.000 0.989 78 E HN 0.855 nan 8.360 nan 0.000 0.432 79 G N 1.242 110.070 108.800 0.046 0.000 2.194 79 G HA2 -0.277 3.684 3.960 0.000 0.000 0.236 79 G HA3 -0.277 3.684 3.960 0.000 0.000 0.236 79 G C 0.200 175.118 174.900 0.030 0.000 0.987 79 G CA -0.071 45.048 45.100 0.031 0.000 0.635 79 G HN 0.467 nan 8.290 nan 0.000 0.520 80 Q N 0.425 120.251 119.800 0.043 0.000 2.382 80 Q HA 0.570 4.910 4.340 0.000 0.000 0.229 80 Q C -0.007 176.012 176.000 0.032 0.000 1.006 80 Q CA 0.036 55.861 55.803 0.037 0.000 0.916 80 Q CB 0.813 29.579 28.738 0.046 0.000 1.235 80 Q HN 0.571 nan 8.270 nan 0.000 0.512 81 E N 0.844 121.050 120.200 0.010 0.000 2.221 81 E HA 0.293 4.643 4.350 0.000 0.000 0.268 81 E C -0.891 175.694 176.600 -0.026 0.000 0.933 81 E CA -1.024 55.368 56.400 -0.013 0.000 0.809 81 E CB 1.143 30.822 29.700 -0.035 0.000 1.190 81 E HN 0.195 nan 8.360 nan 0.000 0.406 82 R N 1.177 121.649 120.500 -0.047 0.000 2.504 82 R HA -0.034 4.306 4.340 0.000 0.000 0.291 82 R C 0.915 177.140 176.300 -0.127 0.000 0.974 82 R CA 0.201 56.260 56.100 -0.069 0.000 1.077 82 R CB 0.038 30.276 30.300 -0.103 0.000 0.926 82 R HN 0.694 nan 8.270 nan 0.000 0.407 83 S N 0.679 116.327 115.700 -0.088 0.000 2.562 83 S HA 0.216 4.686 4.470 0.000 0.000 0.221 83 S C 0.694 175.212 174.600 -0.137 0.000 0.975 83 S CA 0.297 58.441 58.200 -0.094 0.000 0.918 83 S CB 0.280 63.457 63.200 -0.039 0.000 0.772 83 S HN 0.744 nan 8.310 nan 0.000 0.531 84 A N -0.298 122.405 122.820 -0.195 0.000 2.536 84 A HA 0.562 4.882 4.320 0.000 0.000 0.293 84 A C -1.774 175.646 177.584 -0.273 0.000 1.119 84 A CA -0.939 50.986 52.037 -0.188 0.000 0.654 84 A CB 0.083 19.069 19.000 -0.023 0.000 1.291 84 A HN 0.377 nan 8.150 nan 0.000 0.439 85 W N 0.753 122.035 121.300 -0.031 0.000 2.417 85 W HA 0.560 5.220 4.660 0.001 0.000 0.317 85 W C -1.063 175.406 176.519 -0.083 0.000 1.121 85 W CA -0.297 57.006 57.345 -0.070 0.000 1.208 85 W CB 1.859 31.277 29.460 -0.070 0.000 1.253 85 W HN 0.455 nan 8.180 nan 0.000 0.533 86 V N 4.515 124.471 119.914 0.071 0.000 2.349 86 V HA 0.359 4.479 4.120 0.000 0.000 0.284 86 V C 0.021 176.086 176.094 -0.048 0.000 1.014 86 V CA -0.910 61.387 62.300 -0.005 0.000 0.826 86 V CB 1.375 33.155 31.823 -0.070 0.000 1.009 86 V HN 0.437 nan 8.190 nan 0.000 0.431 87 R N 3.259 123.751 120.500 -0.013 0.000 2.393 87 R HA 0.764 5.105 4.340 0.000 0.000 0.310 87 R C 0.204 176.481 176.300 -0.038 0.000 0.968 87 R CA -0.401 55.677 56.100 -0.036 0.000 0.867 87 R CB 1.603 31.896 30.300 -0.012 0.000 1.124 87 R HN 0.817 nan 8.270 nan 0.000 0.450 88 A N 3.321 126.103 122.820 -0.063 0.000 2.511 88 A HA 0.036 4.357 4.320 0.000 0.000 0.242 88 A C 0.565 178.133 177.584 -0.026 0.000 1.069 88 A CA 0.036 52.042 52.037 -0.051 0.000 0.763 88 A CB 0.601 19.578 19.000 -0.039 0.000 1.001 88 A HN 0.857 nan 8.150 nan 0.000 0.498 89 K N 0.693 121.075 120.400 -0.031 0.000 2.287 89 K HA 0.098 4.418 4.320 0.000 0.000 0.199 89 K C 0.924 177.497 176.600 -0.045 0.000 1.061 89 K CA 1.657 57.917 56.287 -0.044 0.000 0.976 89 K CB 0.204 32.653 32.500 -0.085 0.000 0.898 89 K HN 0.897 nan 8.250 nan 0.000 0.492 90 T N -3.037 111.495 114.554 -0.037 0.000 2.645 90 T HA 0.742 5.092 4.350 0.000 0.000 0.273 90 T C -0.493 174.204 174.700 -0.005 0.000 0.960 90 T CA -0.663 61.422 62.100 -0.026 0.000 1.051 90 T CB 0.734 69.582 68.868 -0.034 0.000 1.366 90 T HN 0.038 nan 8.240 nan 0.000 0.536 91 A N -0.326 122.496 122.820 0.004 0.000 2.425 91 A HA 0.559 4.879 4.320 0.000 0.000 0.249 91 A C 0.127 177.730 177.584 0.032 0.000 1.084 91 A CA -0.563 51.489 52.037 0.025 0.000 0.781 91 A CB -0.853 18.159 19.000 0.020 0.000 1.019 91 A HN 0.951 nan 8.150 nan 0.000 0.490 92 C N 1.481 120.825 119.300 0.072 0.000 2.498 92 C HA 0.523 4.984 4.460 0.000 0.000 0.316 92 C C 0.084 175.156 174.990 0.137 0.000 1.209 92 C CA -0.627 58.438 59.018 0.078 0.000 1.518 92 C CB 1.106 28.875 27.740 0.048 0.000 2.147 92 C HN 0.896 nan 8.230 nan 0.000 0.483 93 E N 1.881 122.138 120.200 0.095 0.000 2.063 93 E HA 0.450 4.801 4.350 0.000 0.000 0.265 93 E C -1.161 175.517 176.600 0.130 0.000 0.919 93 E CA -0.077 56.389 56.400 0.110 0.000 0.756 93 E CB 1.292 31.030 29.700 0.062 0.000 1.120 93 E HN 0.523 nan 8.360 nan 0.000 0.414 94 V N 2.569 122.621 119.914 0.231 0.000 2.384 94 V HA 0.468 4.589 4.120 0.000 0.000 0.287 94 V C 0.277 176.535 176.094 0.273 0.000 1.020 94 V CA -0.879 61.563 62.300 0.236 0.000 0.850 94 V CB 1.326 33.283 31.823 0.224 0.000 0.987 94 V HN 0.675 nan 8.190 nan 0.000 0.436 95 A N 4.776 127.740 122.820 0.240 0.000 2.340 95 A HA 0.770 5.090 4.320 0.000 0.000 0.268 95 A C 0.097 177.824 177.584 0.238 0.000 1.100 95 A CA -0.388 51.742 52.037 0.155 0.000 0.803 95 A CB 0.491 19.533 19.000 0.071 0.000 1.043 95 A HN 1.025 nan 8.150 nan 0.000 0.488 96 E N 0.967 121.244 120.200 0.129 0.000 2.383 96 E HA 0.798 5.149 4.350 0.000 0.000 0.275 96 E C -1.336 175.215 176.600 -0.081 0.000 0.918 96 E CA -0.714 55.732 56.400 0.077 0.000 0.764 96 E CB 1.813 31.643 29.700 0.218 0.000 1.252 96 E HN 0.634 nan 8.360 nan 0.000 0.449 97 I N 0.892 121.381 120.570 -0.134 0.000 3.004 97 I HA 0.315 4.485 4.170 0.000 0.000 0.305 97 I C -1.240 174.793 176.117 -0.141 0.000 1.312 97 I CA -0.742 60.481 61.300 -0.128 0.000 0.992 97 I CB 2.443 40.451 38.000 0.014 0.000 1.282 97 I HN 0.849 nan 8.210 nan 0.000 0.449 98 S N 3.933 119.570 115.700 -0.105 0.000 2.565 98 S HA 0.271 4.741 4.470 0.000 0.000 0.274 98 S C 0.778 175.412 174.600 0.056 0.000 1.309 98 S CA -0.317 57.819 58.200 -0.105 0.000 1.043 98 S CB 0.879 64.032 63.200 -0.077 0.000 0.939 98 S HN 0.576 nan 8.310 nan 0.000 0.504 99 Y N 2.717 122.984 120.300 -0.054 0.000 2.114 99 Y HA -0.163 4.387 4.550 0.000 0.000 0.282 99 Y C 2.477 178.383 175.900 0.011 0.000 1.165 99 Y CA 1.714 59.797 58.100 -0.029 0.000 1.148 99 Y CB -0.848 37.560 38.460 -0.087 0.000 0.972 99 Y HN 0.723 nan 8.280 nan 0.000 0.504 100 K N 0.677 121.170 120.400 0.156 0.000 2.113 100 K HA -0.234 4.087 4.320 0.000 0.000 0.208 100 K C 1.944 178.569 176.600 0.041 0.000 1.047 100 K CA 1.785 58.114 56.287 0.070 0.000 0.928 100 K CB -0.623 31.898 32.500 0.036 0.000 0.716 100 K HN 0.336 nan 8.250 nan 0.000 0.446 101 K N -0.155 120.270 120.400 0.042 0.000 2.243 101 K HA -0.016 4.304 4.320 0.000 0.000 0.201 101 K C 1.993 178.602 176.600 0.016 0.000 1.051 101 K CA 0.201 56.486 56.287 -0.004 0.000 0.970 101 K CB -0.066 32.414 32.500 -0.034 0.000 0.755 101 K HN 0.045 nan 8.250 nan 0.000 0.465 102 F N 1.836 121.766 119.950 -0.033 0.000 2.206 102 F HA -0.015 4.512 4.527 0.000 0.000 0.298 102 F C 1.929 177.699 175.800 -0.049 0.000 1.090 102 F CA 1.218 59.204 58.000 -0.023 0.000 1.323 102 F CB 0.064 39.076 39.000 0.021 0.000 1.028 102 F HN -0.101 nan 8.300 nan 0.000 0.492 103 R N -0.334 120.148 120.500 -0.030 0.000 2.159 103 R HA -0.208 4.132 4.340 0.000 0.000 0.237 103 R C 2.151 178.368 176.300 -0.140 0.000 1.131 103 R CA 1.501 57.534 56.100 -0.112 0.000 0.982 103 R CB -0.405 29.869 30.300 -0.043 0.000 0.868 103 R HN 0.306 nan 8.270 nan 0.000 0.453 104 Q N 0.565 120.296 119.800 -0.116 0.000 2.083 104 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 104 Q C 1.856 177.788 176.000 -0.113 0.000 0.969 104 Q CA 1.256 57.002 55.803 -0.096 0.000 0.838 104 Q CB 0.030 28.717 28.738 -0.084 0.000 0.900 104 Q HN 0.311 nan 8.270 nan 0.000 0.436 105 L N -0.106 120.990 121.223 -0.211 0.000 2.131 105 L HA -0.165 4.175 4.340 0.000 0.000 0.210 105 L C 1.969 178.813 176.870 -0.044 0.000 1.092 105 L CA 0.423 55.184 54.840 -0.132 0.000 0.759 105 L CB -0.597 41.216 42.059 -0.409 0.000 0.903 105 L HN 0.310 nan 8.230 nan 0.000 0.435 106 I N -0.272 120.128 120.570 -0.283 0.000 2.163 106 I HA -0.278 3.892 4.170 0.000 0.000 0.243 106 I C 2.699 178.771 176.117 -0.075 0.000 1.085 106 I CA 1.487 62.658 61.300 -0.215 0.000 1.347 106 I CB -1.164 36.688 38.000 -0.248 0.000 1.044 106 I HN 0.386 nan 8.210 nan 0.000 0.408 107 Q N 0.150 119.915 119.800 -0.058 0.000 2.079 107 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 107 Q C 2.474 178.468 176.000 -0.011 0.000 0.974 107 Q CA 1.311 57.096 55.803 -0.029 0.000 0.840 107 Q CB -0.726 27.997 28.738 -0.025 0.000 0.898 107 Q HN 0.478 nan 8.270 nan 0.000 0.430 108 V N 0.460 120.391 119.914 0.028 0.000 2.453 108 V HA -0.061 4.059 4.120 0.000 0.000 0.247 108 V C 0.458 176.510 176.094 -0.069 0.000 1.048 108 V CA 1.646 63.959 62.300 0.021 0.000 1.049 108 V CB -0.029 31.872 31.823 0.130 0.000 0.672 108 V HN 0.417 nan 8.190 nan 0.000 0.457 109 N N -0.323 118.360 118.700 -0.027 0.000 2.664 109 N HA 0.324 5.064 4.740 0.000 0.000 0.268 109 N C -2.409 173.101 175.510 0.001 0.000 1.222 109 N CA -0.795 52.184 53.050 -0.118 0.000 0.805 109 N CB 1.917 40.139 38.487 -0.443 0.000 1.399 109 N HN 0.087 nan 8.380 nan 0.000 0.547 110 P HA -0.062 nan 4.420 nan 0.000 0.228 110 P C 0.180 177.483 177.300 0.005 0.000 1.151 110 P CA 0.772 63.861 63.100 -0.018 0.000 0.770 110 P CB 0.401 32.087 31.700 -0.024 0.000 0.786 111 D N -0.072 120.337 120.400 0.015 0.000 2.265 111 D HA -0.144 4.496 4.640 0.000 0.000 0.208 111 D C 1.734 178.081 176.300 0.079 0.000 0.977 111 D CA 0.696 54.720 54.000 0.039 0.000 0.871 111 D CB -0.566 40.254 40.800 0.032 0.000 0.925 111 D HN 0.203 nan 8.370 nan 0.000 0.485 112 I N 0.241 120.877 120.570 0.110 0.000 2.500 112 I HA -0.132 4.038 4.170 0.000 0.000 0.252 112 I C 1.802 177.951 176.117 0.054 0.000 1.142 112 I CA 0.603 61.978 61.300 0.124 0.000 1.451 112 I CB -0.035 38.064 38.000 0.164 0.000 1.093 112 I HN -0.086 nan 8.210 nan 0.000 0.430 113 L N -0.194 121.033 121.223 0.005 0.000 2.109 113 L HA -0.055 4.286 4.340 0.000 0.000 0.207 113 L C 2.203 179.081 176.870 0.013 0.000 1.086 113 L CA 1.722 56.575 54.840 0.022 0.000 0.760 113 L CB -0.641 41.426 42.059 0.012 0.000 0.910 113 L HN 0.141 nan 8.230 nan 0.000 0.437 114 M N -0.595 119.016 119.600 0.018 0.000 2.108 114 M HA -0.194 4.286 4.480 0.000 0.000 0.261 114 M C 2.427 178.746 176.300 0.032 0.000 1.066 114 M CA 1.582 56.893 55.300 0.020 0.000 1.107 114 M CB -1.044 31.570 32.600 0.024 0.000 1.356 114 M HN 0.280 nan 8.290 nan 0.000 0.406 115 R N -0.224 120.311 120.500 0.059 0.000 2.096 115 R HA -0.152 4.189 4.340 0.000 0.000 0.235 115 R C 2.163 178.512 176.300 0.083 0.000 1.127 115 R CA 1.074 57.246 56.100 0.120 0.000 0.968 115 R CB -0.518 29.910 30.300 0.214 0.000 0.861 115 R HN 0.218 nan 8.270 nan 0.000 0.440 116 L N 0.333 121.471 121.223 -0.142 0.000 2.044 116 L HA -0.051 4.289 4.340 0.000 0.000 0.205 116 L C 1.874 178.679 176.870 -0.109 0.000 1.075 116 L CA 1.847 56.449 54.840 -0.396 0.000 0.747 116 L CB -0.500 41.131 42.059 -0.713 0.000 0.903 116 L HN -0.042 nan 8.230 nan 0.000 0.435 117 S N 0.079 115.750 115.700 -0.049 0.000 2.399 117 S HA -0.119 4.351 4.470 0.000 0.000 0.231 117 S C 2.110 176.707 174.600 -0.006 0.000 1.022 117 S CA 1.001 59.185 58.200 -0.026 0.000 0.983 117 S CB -0.608 62.572 63.200 -0.032 0.000 0.803 117 S HN 0.685 nan 8.310 nan 0.000 0.480 118 A N 1.399 124.230 122.820 0.019 0.000 1.908 118 A HA -0.208 4.112 4.320 0.000 0.000 0.218 118 A C 2.099 179.712 177.584 0.049 0.000 1.181 118 A CA 1.505 53.565 52.037 0.037 0.000 0.627 118 A CB -0.584 18.453 19.000 0.061 0.000 0.818 118 A HN 0.553 nan 8.150 nan 0.000 0.445 119 Q N -1.231 118.612 119.800 0.072 0.000 2.123 119 Q HA -0.037 4.303 4.340 0.000 0.000 0.199 119 Q C 2.195 178.229 176.000 0.056 0.000 0.966 119 Q CA 1.372 57.228 55.803 0.089 0.000 0.845 119 Q CB -0.212 28.622 28.738 0.161 0.000 0.907 119 Q HN 0.704 nan 8.270 nan 0.000 0.439 120 M N -0.114 119.504 119.600 0.031 0.000 2.117 120 M HA -0.155 4.325 4.480 0.000 0.000 0.262 120 M C 2.337 178.637 176.300 0.000 0.000 1.065 120 M CA 1.367 56.675 55.300 0.012 0.000 1.114 120 M CB -0.274 32.318 32.600 -0.013 0.000 1.361 120 M HN 0.254 nan 8.290 nan 0.000 0.408 121 A N 0.343 123.161 122.820 -0.004 0.000 1.877 121 A HA -0.222 4.098 4.320 0.000 0.000 0.216 121 A C 2.069 179.656 177.584 0.005 0.000 1.186 121 A CA 2.025 54.058 52.037 -0.006 0.000 0.620 121 A CB -0.630 18.366 19.000 -0.006 0.000 0.822 121 A HN 0.374 nan 8.150 nan 0.000 0.443 122 R N 0.169 120.680 120.500 0.018 0.000 2.091 122 R HA -0.087 4.253 4.340 0.000 0.000 0.238 122 R C 2.191 178.503 176.300 0.020 0.000 1.136 122 R CA 1.999 58.113 56.100 0.023 0.000 0.959 122 R CB -0.573 29.749 30.300 0.036 0.000 0.856 122 R HN 0.578 nan 8.270 nan 0.000 0.437 123 R N -0.402 120.111 120.500 0.021 0.000 2.096 123 R HA -0.104 4.236 4.340 0.000 0.000 0.235 123 R C 2.131 178.433 176.300 0.004 0.000 1.127 123 R CA 1.382 57.492 56.100 0.016 0.000 0.968 123 R CB -0.572 29.742 30.300 0.023 0.000 0.861 123 R HN 0.169 nan 8.270 nan 0.000 0.440 124 L N 1.386 122.609 121.223 -0.001 0.000 2.056 124 L HA -0.156 4.184 4.340 0.000 0.000 0.207 124 L C 1.992 178.859 176.870 -0.006 0.000 1.078 124 L CA 1.742 56.577 54.840 -0.008 0.000 0.749 124 L CB -0.405 41.645 42.059 -0.016 0.000 0.901 124 L HN 0.118 nan 8.230 nan 0.000 0.433 125 Q N -1.423 118.376 119.800 -0.001 0.000 2.096 125 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 125 Q C 2.149 178.151 176.000 0.004 0.000 0.982 125 Q CA 2.000 57.806 55.803 0.004 0.000 0.850 125 Q CB -0.303 28.440 28.738 0.009 0.000 0.901 125 Q HN 0.428 nan 8.270 nan 0.000 0.422 126 V N 0.310 120.226 119.914 0.004 0.000 2.307 126 V HA -0.229 3.892 4.120 0.000 0.000 0.245 126 V C 2.125 178.214 176.094 -0.009 0.000 1.045 126 V CA 2.136 64.438 62.300 0.002 0.000 1.024 126 V CB -0.765 31.061 31.823 0.005 0.000 0.651 126 V HN 0.427 nan 8.190 nan 0.000 0.449 127 T N -0.354 114.193 114.554 -0.013 0.000 2.867 127 T HA -0.150 4.201 4.350 0.000 0.000 0.268 127 T C 2.115 176.798 174.700 -0.027 0.000 1.057 127 T CA 1.664 63.750 62.100 -0.022 0.000 1.136 127 T CB -0.210 68.646 68.868 -0.021 0.000 0.874 127 T HN 0.467 nan 8.240 nan 0.000 0.466 128 S N 0.969 116.657 115.700 -0.020 0.000 2.383 128 S HA -0.090 4.380 4.470 0.000 0.000 0.227 128 S C 2.037 176.622 174.600 -0.024 0.000 1.026 128 S CA 0.870 59.056 58.200 -0.023 0.000 0.981 128 S CB -0.216 62.977 63.200 -0.011 0.000 0.818 128 S HN 0.593 nan 8.310 nan 0.000 0.472 129 E N 1.133 121.328 120.200 -0.010 0.000 2.150 129 E HA -0.145 4.205 4.350 0.000 0.000 0.193 129 E C 2.050 178.639 176.600 -0.019 0.000 0.985 129 E CA 0.831 57.232 56.400 0.001 0.000 0.814 129 E CB 0.008 29.716 29.700 0.013 0.000 0.752 129 E HN 0.360 nan 8.360 nan 0.000 0.466 130 K N 0.034 120.415 120.400 -0.031 0.000 2.057 130 K HA -0.111 4.209 4.320 0.000 0.000 0.206 130 K C 2.043 178.599 176.600 -0.075 0.000 1.050 130 K CA 1.097 57.358 56.287 -0.044 0.000 0.935 130 K CB 0.060 32.533 32.500 -0.044 0.000 0.715 130 K HN 0.011 nan 8.250 nan 0.000 0.439 131 V N 0.704 120.566 119.914 -0.088 0.000 2.332 131 V HA -0.227 3.893 4.120 0.000 0.000 0.248 131 V C 2.325 178.277 176.094 -0.236 0.000 1.055 131 V CA 2.230 64.451 62.300 -0.133 0.000 1.038 131 V CB -0.835 30.922 31.823 -0.111 0.000 0.651 131 V HN 0.616 nan 8.190 nan 0.000 0.450 132 G N -0.172 108.492 108.800 -0.227 0.000 2.418 132 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 132 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 132 G C 1.434 176.150 174.900 -0.308 0.000 1.158 132 G CA 0.887 45.748 45.100 -0.398 0.000 0.771 132 G HN 0.523 nan 8.290 nan 0.000 0.545 133 N N 0.548 119.185 118.700 -0.104 0.000 2.084 133 N HA -0.029 4.711 4.740 0.000 0.000 0.190 133 N C 2.288 177.757 175.510 -0.069 0.000 1.030 133 N CA 0.683 53.715 53.050 -0.031 0.000 0.849 133 N CB -0.429 38.051 38.487 -0.011 0.000 1.012 133 N HN 0.290 nan 8.380 nan 0.000 0.423 134 L N 0.426 121.582 121.223 -0.112 0.000 2.083 134 L HA -0.100 4.240 4.340 0.000 0.000 0.209 134 L C 2.284 179.076 176.870 -0.130 0.000 1.083 134 L CA 1.153 55.933 54.840 -0.099 0.000 0.752 134 L CB -0.349 41.653 42.059 -0.095 0.000 0.899 134 L HN 0.137 nan 8.230 nan 0.000 0.433 135 A N -0.738 121.918 122.820 -0.273 0.000 1.930 135 A HA -0.077 4.243 4.320 0.000 0.000 0.215 135 A C 1.813 179.298 177.584 -0.165 0.000 1.176 135 A CA 1.087 52.925 52.037 -0.331 0.000 0.632 135 A CB -0.329 18.293 19.000 -0.629 0.000 0.819 135 A HN 0.313 nan 8.150 nan 0.000 0.445 136 F N -0.384 119.565 119.950 -0.002 0.000 2.505 136 F HA 0.370 4.897 4.527 0.001 0.000 0.289 136 F C 0.761 176.560 175.800 -0.002 0.000 1.101 136 F CA -0.507 57.492 58.000 -0.002 0.000 1.446 136 F CB -0.565 38.434 39.000 -0.001 0.000 1.123 136 F HN -0.064 nan 8.300 nan 0.000 0.564 137 L N 1.312 122.631 121.223 0.161 0.000 2.343 137 L HA 0.307 4.648 4.340 0.000 0.000 0.275 137 L C -0.091 176.811 176.870 0.052 0.000 1.056 137 L CA -1.078 53.818 54.840 0.093 0.000 0.804 137 L CB 0.722 42.823 42.059 0.070 0.000 1.203 137 L HN 0.048 nan 8.230 nan 0.000 0.440 138 D N 0.981 121.405 120.400 0.041 0.000 2.423 138 D HA 0.155 4.796 4.640 0.000 0.000 0.255 138 D C 1.027 177.336 176.300 0.016 0.000 1.174 138 D CA -0.724 53.291 54.000 0.025 0.000 1.008 138 D CB 0.955 41.769 40.800 0.023 0.000 1.101 138 D HN 0.163 nan 8.370 nan 0.000 0.516 139 V N 0.541 120.460 119.914 0.009 0.000 2.277 139 V HA -0.337 3.783 4.120 0.000 0.000 0.253 139 V C 2.421 178.517 176.094 0.004 0.000 1.067 139 V CA 2.824 65.126 62.300 0.003 0.000 1.047 139 V CB -1.294 30.530 31.823 0.000 0.000 0.649 139 V HN 0.731 nan 8.190 nan 0.000 0.447 140 T N 0.259 114.816 114.554 0.006 0.000 2.746 140 T HA -0.119 4.231 4.350 0.000 0.000 0.267 140 T C 1.896 176.601 174.700 0.008 0.000 1.039 140 T CA 1.581 63.684 62.100 0.005 0.000 1.142 140 T CB -0.695 68.176 68.868 0.005 0.000 0.866 140 T HN 0.656 nan 8.240 nan 0.000 0.444 141 G N 1.084 109.893 108.800 0.014 0.000 2.402 141 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 141 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 141 G C 1.745 176.656 174.900 0.018 0.000 1.162 141 G CA 0.300 45.412 45.100 0.020 0.000 0.777 141 G HN 0.378 nan 8.290 nan 0.000 0.539 142 R N -0.273 120.236 120.500 0.015 0.000 2.092 142 R HA 0.151 4.491 4.340 0.000 0.000 0.231 142 R C 2.512 178.814 176.300 0.004 0.000 1.119 142 R CA 0.756 56.862 56.100 0.009 0.000 0.970 142 R CB -0.266 30.035 30.300 0.002 0.000 0.864 142 R HN 0.381 nan 8.270 nan 0.000 0.440 143 I N -0.004 120.567 120.570 0.001 0.000 2.353 143 I HA -0.209 3.962 4.170 0.000 0.000 0.248 143 I C 2.398 178.513 176.117 -0.003 0.000 1.119 143 I CA 1.030 62.328 61.300 -0.003 0.000 1.417 143 I CB -0.293 37.703 38.000 -0.006 0.000 1.078 143 I HN 0.207 nan 8.210 nan 0.000 0.421 144 A N 0.181 123.001 122.820 -0.001 0.000 1.902 144 A HA -0.281 4.039 4.320 0.000 0.000 0.217 144 A C 2.231 179.818 177.584 0.004 0.000 1.181 144 A CA 1.890 53.926 52.037 -0.001 0.000 0.623 144 A CB -0.566 18.437 19.000 0.004 0.000 0.818 144 A HN 0.393 nan 8.150 nan 0.000 0.443 145 Q N -0.496 119.310 119.800 0.010 0.000 2.119 145 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 145 Q C 2.007 178.014 176.000 0.012 0.000 0.972 145 Q CA 2.372 58.183 55.803 0.015 0.000 0.847 145 Q CB -0.840 27.911 28.738 0.020 0.000 0.903 145 Q HN 0.547 nan 8.270 nan 0.000 0.433 146 T N 0.938 115.497 114.554 0.009 0.000 2.708 146 T HA -0.092 4.259 4.350 0.000 0.000 0.266 146 T C 1.665 176.373 174.700 0.013 0.000 1.037 146 T CA 1.380 63.487 62.100 0.011 0.000 1.146 146 T CB -0.276 68.597 68.868 0.008 0.000 0.865 146 T HN 0.240 nan 8.240 nan 0.000 0.435 147 L N 0.513 121.738 121.223 0.003 0.000 2.042 147 L HA -0.092 4.248 4.340 0.000 0.000 0.210 147 L C 2.495 179.364 176.870 -0.001 0.000 1.076 147 L CA 1.263 56.099 54.840 -0.006 0.000 0.749 147 L CB -0.689 41.354 42.059 -0.026 0.000 0.893 147 L HN 0.275 nan 8.230 nan 0.000 0.432 148 L N -0.475 120.750 121.223 0.004 0.000 2.093 148 L HA -0.167 4.174 4.340 0.000 0.000 0.208 148 L C 2.371 179.252 176.870 0.018 0.000 1.085 148 L CA 0.861 55.708 54.840 0.011 0.000 0.755 148 L CB -0.610 41.458 42.059 0.015 0.000 0.904 148 L HN 0.380 nan 8.230 nan 0.000 0.435 149 N N 0.276 118.988 118.700 0.021 0.000 2.188 149 N HA -0.109 4.632 4.740 0.000 0.000 0.184 149 N C 1.966 177.496 175.510 0.034 0.000 1.018 149 N CA 1.179 54.245 53.050 0.027 0.000 0.858 149 N CB -0.138 38.366 38.487 0.027 0.000 0.989 149 N HN 0.325 nan 8.380 nan 0.000 0.426 150 L N 0.791 122.034 121.223 0.034 0.000 2.109 150 L HA 0.009 4.349 4.340 0.000 0.000 0.207 150 L C 2.182 179.068 176.870 0.026 0.000 1.086 150 L CA 0.604 55.467 54.840 0.040 0.000 0.760 150 L CB -0.411 41.673 42.059 0.041 0.000 0.910 150 L HN 0.067 nan 8.230 nan 0.000 0.437 151 A N -0.217 122.614 122.820 0.018 0.000 2.259 151 A HA -0.191 4.130 4.320 0.000 0.000 0.212 151 A C 2.320 179.918 177.584 0.023 0.000 1.178 151 A CA 1.440 53.486 52.037 0.016 0.000 0.734 151 A CB -0.354 18.653 19.000 0.012 0.000 0.774 151 A HN 0.407 nan 8.150 nan 0.000 0.481 152 K N -0.482 119.933 120.400 0.025 0.000 2.262 152 K HA 0.062 4.382 4.320 0.000 0.000 0.200 152 K C 0.643 177.259 176.600 0.027 0.000 1.058 152 K CA -0.125 56.178 56.287 0.027 0.000 0.974 152 K CB -0.086 32.431 32.500 0.028 0.000 0.910 152 K HN 0.570 nan 8.250 nan 0.000 0.484 153 Q N 1.707 121.525 119.800 0.030 0.000 2.469 153 Q HA -0.100 4.240 4.340 0.000 0.000 0.317 153 Q C -1.730 174.282 176.000 0.020 0.000 1.224 153 Q CA -0.266 55.554 55.803 0.029 0.000 1.014 153 Q CB 0.138 28.896 28.738 0.034 0.000 1.297 153 Q HN 0.253 nan 8.270 nan 0.000 0.456 154 P HA -0.187 nan 4.420 nan 0.000 0.215 154 P C 0.088 177.390 177.300 0.004 0.000 1.157 154 P CA 1.701 64.808 63.100 0.011 0.000 0.863 154 P CB -0.119 31.587 31.700 0.010 0.000 0.787 155 D N 0.045 120.442 120.400 -0.005 0.000 2.841 155 D HA 0.277 4.918 4.640 0.000 0.000 0.244 155 D C -0.030 176.266 176.300 -0.007 0.000 1.228 155 D CA -0.528 53.464 54.000 -0.012 0.000 0.872 155 D CB -0.827 39.954 40.800 -0.031 0.000 1.082 155 D HN 0.125 nan 8.370 nan 0.000 0.457 156 A N 0.773 123.595 122.820 0.003 0.000 2.271 156 A HA 0.590 4.910 4.320 0.000 0.000 0.317 156 A C 0.001 177.594 177.584 0.015 0.000 1.245 156 A CA -0.800 51.242 52.037 0.009 0.000 0.857 156 A CB 0.577 19.586 19.000 0.015 0.000 1.175 156 A HN 0.330 nan 8.150 nan 0.000 0.512 157 M N 1.960 121.570 119.600 0.018 0.000 2.342 157 M HA 0.328 4.809 4.480 0.000 0.000 0.332 157 M C 0.959 177.287 176.300 0.047 0.000 1.166 157 M CA -0.266 55.049 55.300 0.026 0.000 1.086 157 M CB 1.613 34.226 32.600 0.022 0.000 1.541 157 M HN 0.830 nan 8.290 nan 0.000 0.462 158 T N -1.349 113.235 114.554 0.048 0.000 2.904 158 T HA 0.357 4.707 4.350 0.000 0.000 0.290 158 T C -0.660 174.109 174.700 0.115 0.000 1.018 158 T CA -0.480 61.662 62.100 0.070 0.000 1.075 158 T CB 0.983 69.876 68.868 0.043 0.000 0.986 158 T HN 0.747 nan 8.240 nan 0.000 0.523 159 H N 2.235 121.315 119.070 0.015 0.000 3.038 159 H HA 0.299 4.855 4.556 0.000 0.000 0.362 159 H C -2.372 172.973 175.328 0.028 0.000 1.167 159 H CA -1.813 54.244 56.048 0.015 0.000 1.197 159 H CB 2.449 32.221 29.762 0.017 0.000 1.840 159 H HN 0.437 nan 8.280 nan 0.000 0.540 160 P HA -0.143 nan 4.420 nan 0.000 0.218 160 P C 0.198 177.621 177.300 0.205 0.000 1.146 160 P CA 1.364 64.482 63.100 0.031 0.000 0.820 160 P CB 0.544 32.179 31.700 -0.109 0.000 0.778 161 D N -1.130 119.593 120.400 0.538 0.000 2.346 161 D HA 0.277 4.918 4.640 0.000 0.000 0.206 161 D C 1.338 177.808 176.300 0.283 0.000 1.001 161 D CA 1.061 55.235 54.000 0.291 0.000 0.871 161 D CB 0.437 41.412 40.800 0.291 0.000 0.943 161 D HN 0.278 nan 8.370 nan 0.000 0.518 162 G N -0.705 108.261 108.800 0.276 0.000 2.350 162 G HA2 0.145 4.105 3.960 0.000 0.000 0.276 162 G HA3 0.145 4.105 3.960 0.000 0.000 0.276 162 G C -1.344 173.635 174.900 0.132 0.000 1.313 162 G CA -0.948 44.262 45.100 0.182 0.000 0.903 162 G HN -0.163 nan 8.290 nan 0.000 0.490 163 M N 1.020 120.666 119.600 0.076 0.000 2.235 163 M HA 0.438 4.919 4.480 0.000 0.000 0.351 163 M C 0.255 176.561 176.300 0.010 0.000 1.178 163 M CA -0.205 55.126 55.300 0.051 0.000 1.143 163 M CB 0.956 33.578 32.600 0.036 0.000 1.530 163 M HN 0.697 nan 8.290 nan 0.000 0.461 164 Q N 3.903 123.715 119.800 0.020 0.000 2.274 164 Q HA 0.794 5.134 4.340 0.000 0.000 0.260 164 Q C -1.373 174.625 176.000 -0.003 0.000 0.974 164 Q CA -0.611 55.187 55.803 -0.009 0.000 0.876 164 Q CB 1.863 30.607 28.738 0.010 0.000 1.297 164 Q HN 0.803 nan 8.270 nan 0.000 0.446 165 I N -0.407 120.156 120.570 -0.012 0.000 2.934 165 I HA 0.577 4.747 4.170 0.000 0.000 0.306 165 I C -1.568 174.544 176.117 -0.008 0.000 1.110 165 I CA -1.284 60.011 61.300 -0.008 0.000 1.019 165 I CB 2.392 40.389 38.000 -0.006 0.000 1.227 165 I HN 0.543 nan 8.210 nan 0.000 0.434 166 K N 5.616 126.008 120.400 -0.012 0.000 2.425 166 K HA 0.788 5.108 4.320 0.000 0.000 0.259 166 K C -1.139 175.452 176.600 -0.014 0.000 0.978 166 K CA -0.608 55.672 56.287 -0.012 0.000 0.883 166 K CB 2.318 34.809 32.500 -0.016 0.000 1.110 166 K HN 0.811 nan 8.250 nan 0.000 0.436 167 I N 1.599 122.167 120.570 -0.003 0.000 2.731 167 I HA 0.133 4.303 4.170 0.000 0.000 0.289 167 I C -0.509 175.613 176.117 0.008 0.000 1.399 167 I CA -0.344 60.959 61.300 0.006 0.000 1.048 167 I CB 2.393 40.407 38.000 0.024 0.000 1.345 167 I HN 0.890 nan 8.210 nan 0.000 0.425 168 T N 2.959 117.519 114.554 0.010 0.000 2.726 168 T HA 0.348 4.699 4.350 0.000 0.000 0.294 168 T C 1.105 175.809 174.700 0.007 0.000 1.013 168 T CA -0.236 61.868 62.100 0.006 0.000 0.996 168 T CB 1.001 69.873 68.868 0.005 0.000 1.016 168 T HN 0.762 nan 8.240 nan 0.000 0.529 169 R N -0.074 120.427 120.500 0.001 0.000 2.092 169 R HA -0.077 4.263 4.340 0.000 0.000 0.231 169 R C 2.744 179.044 176.300 0.000 0.000 1.119 169 R CA 1.443 57.542 56.100 -0.002 0.000 0.970 169 R CB -0.370 29.926 30.300 -0.007 0.000 0.864 169 R HN 0.832 nan 8.270 nan 0.000 0.440 170 Q N 1.428 121.229 119.800 0.001 0.000 2.084 170 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 170 Q C 1.494 177.499 176.000 0.008 0.000 0.978 170 Q CA 1.664 57.467 55.803 0.000 0.000 0.844 170 Q CB 0.127 28.863 28.738 -0.003 0.000 0.898 170 Q HN 0.431 nan 8.270 nan 0.000 0.426 171 E N 0.216 120.430 120.200 0.023 0.000 2.106 171 E HA -0.168 4.182 4.350 0.000 0.000 0.192 171 E C 2.077 178.699 176.600 0.036 0.000 0.984 171 E CA 0.893 57.321 56.400 0.047 0.000 0.806 171 E CB 0.033 29.783 29.700 0.083 0.000 0.750 171 E HN 0.409 nan 8.360 nan 0.000 0.458 172 I N 0.934 121.518 120.570 0.024 0.000 2.142 172 I HA -0.150 4.020 4.170 0.000 0.000 0.240 172 I C 2.555 178.672 176.117 0.000 0.000 1.078 172 I CA 1.550 62.858 61.300 0.013 0.000 1.343 172 I CB -1.614 36.389 38.000 0.006 0.000 1.046 172 I HN 0.138 nan 8.210 nan 0.000 0.405 173 G N -0.186 108.612 108.800 -0.003 0.000 2.498 173 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 173 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 173 G C 1.579 176.471 174.900 -0.014 0.000 1.119 173 G CA 0.193 45.287 45.100 -0.009 0.000 0.766 173 G HN 0.465 nan 8.290 nan 0.000 0.552 174 Q N -0.753 119.039 119.800 -0.012 0.000 2.269 174 Q HA 0.205 4.545 4.340 0.000 0.000 0.201 174 Q C 2.371 178.348 176.000 -0.038 0.000 0.946 174 Q CA 0.348 56.137 55.803 -0.022 0.000 0.877 174 Q CB 0.099 28.828 28.738 -0.014 0.000 0.963 174 Q HN 0.531 nan 8.270 nan 0.000 0.472 175 I N -0.102 120.447 120.570 -0.036 0.000 2.585 175 I HA -0.126 4.044 4.170 0.000 0.000 0.254 175 I C 2.121 178.215 176.117 -0.039 0.000 1.129 175 I CA 0.536 61.804 61.300 -0.054 0.000 1.455 175 I CB 0.175 38.148 38.000 -0.045 0.000 1.111 175 I HN 0.067 nan 8.210 nan 0.000 0.433 176 V N -1.556 118.343 119.914 -0.025 0.000 2.878 176 V HA 0.401 4.521 4.120 0.000 0.000 0.250 176 V C 1.295 177.377 176.094 -0.021 0.000 1.075 176 V CA 0.676 62.964 62.300 -0.020 0.000 1.096 176 V CB -0.462 31.354 31.823 -0.012 0.000 0.724 176 V HN 0.505 nan 8.190 nan 0.000 0.467 177 G N 0.533 109.320 108.800 -0.021 0.000 2.270 177 G HA2 -0.146 3.815 3.960 0.000 0.000 0.224 177 G HA3 -0.146 3.815 3.960 0.000 0.000 0.224 177 G C -0.063 174.828 174.900 -0.015 0.000 1.079 177 G CA 0.194 45.282 45.100 -0.019 0.000 0.807 177 G HN 1.803 nan 8.290 nan 0.000 0.492 178 C N -1.173 118.119 119.300 -0.013 0.000 3.241 178 C HA 0.949 5.409 4.460 0.000 0.000 0.312 178 C C 0.827 175.810 174.990 -0.011 0.000 1.350 178 C CA -0.162 58.850 59.018 -0.011 0.000 1.415 178 C CB 1.387 29.122 27.740 -0.009 0.000 1.770 178 C HN 1.840 nan 8.230 nan 0.000 0.466 179 S N 0.958 116.652 115.700 -0.011 0.000 2.579 179 S HA 0.245 4.716 4.470 0.000 0.000 0.275 179 S C 1.232 175.825 174.600 -0.010 0.000 1.345 179 S CA 0.111 58.304 58.200 -0.011 0.000 1.031 179 S CB 0.509 63.703 63.200 -0.010 0.000 0.892 179 S HN 1.158 nan 8.310 nan 0.000 0.529 180 R N 1.013 121.506 120.500 -0.010 0.000 2.152 180 R HA -0.139 4.202 4.340 0.000 0.000 0.232 180 R C 1.875 178.169 176.300 -0.010 0.000 1.117 180 R CA 1.531 57.625 56.100 -0.010 0.000 0.981 180 R CB -0.592 29.703 30.300 -0.010 0.000 0.870 180 R HN 0.866 nan 8.270 nan 0.000 0.451 181 E N 1.031 121.225 120.200 -0.010 0.000 2.051 181 E HA -0.151 4.200 4.350 0.000 0.000 0.192 181 E C 1.207 177.802 176.600 -0.009 0.000 0.991 181 E CA 1.907 58.302 56.400 -0.009 0.000 0.799 181 E CB 0.022 29.717 29.700 -0.009 0.000 0.748 181 E HN 0.398 nan 8.360 nan 0.000 0.449 182 T N 0.489 115.038 114.554 -0.009 0.000 2.867 182 T HA -0.085 4.266 4.350 0.000 0.000 0.268 182 T C 1.920 176.615 174.700 -0.009 0.000 1.057 182 T CA 1.065 63.160 62.100 -0.008 0.000 1.136 182 T CB -0.037 68.826 68.868 -0.007 0.000 0.874 182 T HN 0.034 nan 8.240 nan 0.000 0.466 183 V N 1.579 121.487 119.914 -0.010 0.000 2.343 183 V HA -0.094 4.026 4.120 0.000 0.000 0.247 183 V C 2.876 178.962 176.094 -0.014 0.000 1.051 183 V CA 1.921 64.215 62.300 -0.011 0.000 1.036 183 V CB -1.462 30.355 31.823 -0.010 0.000 0.654 183 V HN 0.561 nan 8.190 nan 0.000 0.451 184 G N -0.157 108.635 108.800 -0.013 0.000 2.459 184 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 184 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 184 G C 1.716 176.606 174.900 -0.016 0.000 1.183 184 G CA 1.077 46.167 45.100 -0.016 0.000 0.776 184 G HN 0.431 nan 8.290 nan 0.000 0.552 185 R N -0.093 120.399 120.500 -0.013 0.000 2.091 185 R HA -0.078 4.262 4.340 0.000 0.000 0.238 185 R C 2.476 178.768 176.300 -0.013 0.000 1.136 185 R CA 1.382 57.475 56.100 -0.012 0.000 0.959 185 R CB -0.236 30.058 30.300 -0.009 0.000 0.856 185 R HN 0.325 nan 8.270 nan 0.000 0.437 186 I N 1.085 121.647 120.570 -0.013 0.000 2.286 186 I HA -0.232 3.938 4.170 0.000 0.000 0.245 186 I C 2.350 178.456 176.117 -0.019 0.000 1.104 186 I CA 1.084 62.376 61.300 -0.013 0.000 1.397 186 I CB -1.068 36.925 38.000 -0.011 0.000 1.072 186 I HN 0.276 nan 8.210 nan 0.000 0.417 187 L N 0.603 121.812 121.223 -0.024 0.000 2.079 187 L HA -0.235 4.105 4.340 0.000 0.000 0.210 187 L C 2.652 179.500 176.870 -0.037 0.000 1.081 187 L CA 1.370 56.189 54.840 -0.034 0.000 0.752 187 L CB -0.606 41.432 42.059 -0.036 0.000 0.896 187 L HN 0.289 nan 8.230 nan 0.000 0.433 188 K N 0.666 121.049 120.400 -0.029 0.000 2.002 188 K HA -0.207 4.114 4.320 0.000 0.000 0.209 188 K C 2.188 178.776 176.600 -0.021 0.000 1.048 188 K CA 1.629 57.900 56.287 -0.027 0.000 0.930 188 K CB -0.097 32.391 32.500 -0.020 0.000 0.714 188 K HN 0.188 nan 8.250 nan 0.000 0.438 189 M N 0.934 120.524 119.600 -0.015 0.000 2.149 189 M HA -0.183 4.297 4.480 0.000 0.000 0.261 189 M C 2.215 178.510 176.300 -0.009 0.000 1.064 189 M CA 1.471 56.766 55.300 -0.009 0.000 1.102 189 M CB -0.332 32.265 32.600 -0.006 0.000 1.369 189 M HN 0.183 nan 8.290 nan 0.000 0.408 190 L N -0.275 120.937 121.223 -0.018 0.000 2.083 190 L HA -0.197 4.143 4.340 0.000 0.000 0.209 190 L C 2.503 179.358 176.870 -0.025 0.000 1.083 190 L CA 1.387 56.213 54.840 -0.024 0.000 0.752 190 L CB -0.638 41.396 42.059 -0.042 0.000 0.899 190 L HN 0.411 nan 8.230 nan 0.000 0.433 191 E N 0.132 120.311 120.200 -0.034 0.000 2.072 191 E HA -0.214 4.136 4.350 0.000 0.000 0.190 191 E C 1.624 178.232 176.600 0.012 0.000 0.982 191 E CA 1.052 57.437 56.400 -0.026 0.000 0.803 191 E CB 0.199 29.872 29.700 -0.046 0.000 0.755 191 E HN 0.386 nan 8.360 nan 0.000 0.453 192 D N 0.609 121.012 120.400 0.005 0.000 2.178 192 D HA -0.149 4.491 4.640 0.000 0.000 0.201 192 D C 1.202 177.518 176.300 0.026 0.000 0.980 192 D CA 0.960 54.968 54.000 0.013 0.000 0.842 192 D CB -0.060 40.743 40.800 0.005 0.000 0.948 192 D HN 0.338 nan 8.370 nan 0.000 0.472 193 Q N 0.272 120.088 119.800 0.027 0.000 2.282 193 Q HA 0.052 4.392 4.340 0.000 0.000 0.205 193 Q C -0.451 175.589 176.000 0.067 0.000 0.915 193 Q CA -0.300 55.525 55.803 0.036 0.000 0.949 193 Q CB -0.166 28.588 28.738 0.027 0.000 1.035 193 Q HN 0.153 nan 8.270 nan 0.000 0.484 194 N N 0.442 119.195 118.700 0.089 0.000 2.689 194 N HA -0.215 4.525 4.740 0.000 0.000 0.263 194 N C -0.087 175.600 175.510 0.295 0.000 0.987 194 N CA 0.387 53.549 53.050 0.188 0.000 0.782 194 N CB -0.651 37.923 38.487 0.146 0.000 0.903 194 N HN 0.359 nan 8.380 nan 0.000 0.547 195 L N -1.078 120.244 121.223 0.164 0.000 2.537 195 L HA 0.364 4.704 4.340 0.000 0.000 0.224 195 L C 1.088 177.811 176.870 -0.245 0.000 1.065 195 L CA 0.295 55.212 54.840 0.128 0.000 0.860 195 L CB 0.074 42.154 42.059 0.035 0.000 1.086 195 L HN 0.400 nan 8.230 nan 0.000 0.482 196 I N -4.241 116.078 120.570 -0.420 0.000 3.354 196 I HA 0.658 4.829 4.170 0.000 0.000 0.316 196 I C -1.039 174.773 176.117 -0.508 0.000 1.182 196 I CA -0.699 60.153 61.300 -0.747 0.000 0.942 196 I CB 2.398 40.186 38.000 -0.353 0.000 1.299 196 I HN -0.153 nan 8.210 nan 0.000 0.473 197 S N 1.122 116.594 115.700 -0.381 0.000 2.614 197 S HA 0.855 5.325 4.470 0.000 0.000 0.275 197 S C -0.717 173.808 174.600 -0.124 0.000 1.161 197 S CA -0.534 57.581 58.200 -0.142 0.000 0.969 197 S CB 1.426 64.676 63.200 0.084 0.000 1.059 197 S HN 1.185 nan 8.310 nan 0.000 0.482 198 A N 2.222 124.913 122.820 -0.216 0.000 2.306 198 A HA 0.764 5.084 4.320 0.000 0.000 0.314 198 A C -0.717 176.637 177.584 -0.383 0.000 1.164 198 A CA -0.643 51.291 52.037 -0.172 0.000 0.822 198 A CB 0.162 19.089 19.000 -0.122 0.000 1.130 198 A HN 0.976 nan 8.150 nan 0.000 0.496 199 H N 1.031 120.085 119.070 -0.026 0.000 2.488 199 H HA 0.474 5.030 4.556 0.000 0.000 0.237 199 H C 0.960 176.284 175.328 -0.006 0.000 1.395 199 H CA 0.574 56.618 56.048 -0.007 0.000 1.491 199 H CB 0.793 30.558 29.762 0.006 0.000 1.567 199 H HN 1.412 nan 8.280 nan 0.000 0.508 200 G N 1.832 110.662 108.800 0.049 0.000 2.720 200 G HA2 -0.327 3.633 3.960 0.000 0.000 0.293 200 G HA3 -0.327 3.633 3.960 0.000 0.000 0.293 200 G C 0.434 175.348 174.900 0.023 0.000 1.256 200 G CA 0.008 45.129 45.100 0.034 0.000 0.974 200 G HN 0.365 nan 8.290 nan 0.000 0.551 201 K N 1.979 122.396 120.400 0.028 0.000 3.045 201 K HA 0.546 4.867 4.320 0.000 0.000 0.211 201 K C -0.200 176.412 176.600 0.020 0.000 1.141 201 K CA 0.224 56.520 56.287 0.016 0.000 1.036 201 K CB 0.659 33.164 32.500 0.008 0.000 0.851 201 K HN 0.448 nan 8.250 nan 0.000 0.462 202 T N 0.407 114.983 114.554 0.038 0.000 2.912 202 T HA 0.638 4.988 4.350 0.000 0.000 0.299 202 T C -0.901 173.828 174.700 0.049 0.000 1.052 202 T CA -0.446 61.677 62.100 0.038 0.000 0.996 202 T CB 1.582 70.478 68.868 0.046 0.000 1.070 202 T HN 0.052 nan 8.240 nan 0.000 0.465 203 I N 2.681 123.259 120.570 0.014 0.000 2.533 203 I HA 0.470 4.640 4.170 0.000 0.000 0.290 203 I C -0.673 175.408 176.117 -0.060 0.000 1.056 203 I CA -1.146 60.146 61.300 -0.014 0.000 1.057 203 I CB 2.319 40.294 38.000 -0.043 0.000 1.240 203 I HN 0.242 nan 8.210 nan 0.000 0.423 204 V N 6.668 126.515 119.914 -0.111 0.000 2.383 204 V HA 0.250 4.370 4.120 0.000 0.000 0.275 204 V C 0.053 175.967 176.094 -0.301 0.000 1.036 204 V CA -0.610 61.561 62.300 -0.215 0.000 0.889 204 V CB 1.583 33.214 31.823 -0.319 0.000 0.985 204 V HN 0.403 nan 8.190 nan 0.000 0.459 205 V N 6.664 126.470 119.914 -0.180 0.000 2.304 205 V HA 0.320 4.440 4.120 0.000 0.000 0.269 205 V C 0.013 176.089 176.094 -0.031 0.000 1.036 205 V CA -0.769 61.438 62.300 -0.156 0.000 0.840 205 V CB -0.149 31.637 31.823 -0.062 0.000 1.036 205 V HN 0.666 nan 8.190 nan 0.000 0.466 206 Y N 0.000 120.289 120.300 -0.018 0.000 2.660 206 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 206 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 206 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 206 Y HN 0.000 nan 8.280 nan 0.000 0.758