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 2imk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNLVLYTLHL SPPCRAVELT AKALGLELEQ KTINLLTGDH LKPEFVKLNP DATA SEQUENCE QHTIPVLDDN GTIITESHAI MIYLVTKYGK DDSLYPKDPV KQARVNSALH DATA SEQUENCE FESGVLFARM RFIFERILFF GKSDIPEDRV EYVQKSYELL EDTLVDDFVA DATA SEQUENCE GPTMTIADFS CISTISSIMG VVPLEQSKHP RIYAWIDRLK QLPYYEEANG DATA SEQUENCE GGGTDLGKFV LAKKEENAKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.021 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 N N 1.952 120.636 118.700 -0.026 0.000 2.497 3 N HA 0.238 4.961 4.740 -0.027 0.000 0.268 3 N C -0.569 174.919 175.510 -0.036 0.000 1.171 3 N CA 0.153 53.176 53.050 -0.044 0.000 0.948 3 N CB 0.326 38.783 38.487 -0.051 0.000 1.069 3 N HN 0.478 nan 8.380 nan 0.000 0.460 4 L N 2.537 123.726 121.223 -0.057 0.000 2.360 4 L HA 0.213 4.537 4.340 -0.027 0.000 0.276 4 L C 0.087 176.918 176.870 -0.066 0.000 1.121 4 L CA -0.404 54.413 54.840 -0.038 0.000 0.845 4 L CB 0.858 42.881 42.059 -0.060 0.000 1.143 4 L HN 0.114 nan 8.230 nan 0.000 0.452 5 V N 4.818 124.690 119.914 -0.070 0.000 2.513 5 V HA 0.394 4.498 4.120 -0.027 0.000 0.299 5 V C -0.340 175.647 176.094 -0.178 0.000 1.035 5 V CA -0.621 61.581 62.300 -0.163 0.000 0.889 5 V CB 2.143 33.834 31.823 -0.219 0.000 0.988 5 V HN 0.403 nan 8.190 nan 0.000 0.440 6 L N 5.306 126.390 121.223 -0.232 0.000 2.319 6 L HA 0.535 4.859 4.340 -0.027 0.000 0.281 6 L C -0.985 175.736 176.870 -0.249 0.000 1.005 6 L CA -0.168 54.581 54.840 -0.152 0.000 0.828 6 L CB 1.119 43.134 42.059 -0.074 0.000 1.227 6 L HN 0.537 nan 8.230 nan 0.000 0.415 7 Y N 3.793 124.133 120.300 0.068 0.000 2.486 7 Y HA 0.515 5.049 4.550 -0.027 0.000 0.348 7 Y C 0.831 176.755 175.900 0.039 0.000 1.000 7 Y CA 0.316 58.471 58.100 0.092 0.000 1.253 7 Y CB 0.990 39.608 38.460 0.262 0.000 1.140 7 Y HN 0.602 nan 8.280 nan 0.000 0.526 8 T N 4.058 118.663 114.554 0.084 0.000 2.853 8 T HA 0.632 4.965 4.350 -0.027 0.000 0.311 8 T C -2.226 172.477 174.700 0.006 0.000 1.307 8 T CA -0.663 61.454 62.100 0.027 0.000 1.019 8 T CB 1.036 69.906 68.868 0.003 0.000 1.264 8 T HN 0.385 nan 8.240 nan 0.000 0.497 9 L N 2.929 124.156 121.223 0.007 0.000 2.476 9 L HA 0.487 4.810 4.340 -0.027 0.000 0.269 9 L C 1.024 177.915 176.870 0.035 0.000 0.965 9 L CA -0.396 54.450 54.840 0.010 0.000 0.845 9 L CB 1.661 43.713 42.059 -0.012 0.000 1.259 9 L HN 0.949 nan 8.230 nan 0.000 0.403 10 H N 4.230 123.270 119.070 -0.049 0.000 2.457 10 H HA -0.045 4.495 4.556 -0.027 0.000 0.297 10 H C 1.256 176.566 175.328 -0.031 0.000 1.092 10 H CA 2.008 58.028 56.048 -0.048 0.000 1.309 10 H CB 0.584 30.310 29.762 -0.060 0.000 1.382 10 H HN 0.635 nan 8.280 nan 0.000 0.535 11 L N 0.406 121.606 121.223 -0.038 0.000 2.275 11 L HA -0.081 4.243 4.340 -0.027 0.000 0.215 11 L C 1.408 178.272 176.870 -0.011 0.000 1.119 11 L CA 0.308 55.116 54.840 -0.053 0.000 0.790 11 L CB -0.276 41.753 42.059 -0.050 0.000 0.919 11 L HN 0.083 nan 8.230 nan 0.000 0.443 12 S N 0.245 115.946 115.700 0.001 0.000 2.488 12 S HA 0.109 4.563 4.470 -0.027 0.000 0.278 12 S C -1.391 173.225 174.600 0.027 0.000 1.259 12 S CA -1.382 56.855 58.200 0.063 0.000 1.061 12 S CB 1.071 64.299 63.200 0.048 0.000 0.910 12 S HN -0.078 nan 8.310 nan 0.000 0.491 13 P HA -0.074 nan 4.420 nan 0.000 0.214 13 P C -1.436 175.847 177.300 -0.028 0.000 1.163 13 P CA 1.305 64.451 63.100 0.076 0.000 0.883 13 P CB -0.943 30.890 31.700 0.223 0.000 0.788 14 P HA -0.120 nan 4.420 nan 0.000 0.219 14 P C 1.060 178.277 177.300 -0.138 0.000 1.146 14 P CA 1.226 64.197 63.100 -0.215 0.000 0.808 14 P CB -0.672 30.806 31.700 -0.371 0.000 0.779 15 C N -0.090 119.158 119.300 -0.087 0.000 2.429 15 C HA -0.025 4.419 4.460 -0.027 0.000 0.277 15 C C 2.903 177.846 174.990 -0.079 0.000 1.262 15 C CA 0.627 59.608 59.018 -0.063 0.000 1.733 15 C CB -1.587 26.131 27.740 -0.036 0.000 2.010 15 C HN 0.264 nan 8.230 nan 0.000 0.483 16 R N 0.984 121.417 120.500 -0.111 0.000 2.115 16 R HA -0.066 4.258 4.340 -0.027 0.000 0.230 16 R C 2.398 178.635 176.300 -0.104 0.000 1.111 16 R CA 1.395 57.413 56.100 -0.137 0.000 0.976 16 R CB -0.443 29.735 30.300 -0.204 0.000 0.870 16 R HN 0.557 nan 8.270 nan 0.000 0.445 17 A N 0.757 123.535 122.820 -0.070 0.000 1.908 17 A HA -0.134 4.170 4.320 -0.027 0.000 0.218 17 A C 2.332 179.889 177.584 -0.046 0.000 1.181 17 A CA 1.511 53.536 52.037 -0.020 0.000 0.627 17 A CB -0.544 18.438 19.000 -0.031 0.000 0.818 17 A HN 0.113 nan 8.150 nan 0.000 0.445 18 V N 0.063 119.936 119.914 -0.068 0.000 2.295 18 V HA -0.267 3.837 4.120 -0.027 0.000 0.246 18 V C 2.399 178.443 176.094 -0.084 0.000 1.049 18 V CA 2.217 64.485 62.300 -0.053 0.000 1.024 18 V CB -0.924 30.872 31.823 -0.045 0.000 0.648 18 V HN 0.620 nan 8.190 nan 0.000 0.447 19 E N 0.075 120.216 120.200 -0.097 0.000 2.085 19 E HA -0.228 4.106 4.350 -0.027 0.000 0.194 19 E C 2.251 178.729 176.600 -0.203 0.000 0.994 19 E CA 1.440 57.772 56.400 -0.113 0.000 0.801 19 E CB -0.261 29.405 29.700 -0.057 0.000 0.743 19 E HN 0.505 nan 8.360 nan 0.000 0.453 20 L N 0.606 121.658 121.223 -0.284 0.000 2.012 20 L HA -0.215 4.109 4.340 -0.027 0.000 0.210 20 L C 2.650 179.107 176.870 -0.689 0.000 1.073 20 L CA 1.477 55.977 54.840 -0.568 0.000 0.748 20 L CB -0.693 40.795 42.059 -0.952 0.000 0.891 20 L HN 0.163 nan 8.230 nan 0.000 0.431 21 T N -0.194 114.135 114.554 -0.376 0.000 2.684 21 T HA -0.208 4.125 4.350 -0.027 0.000 0.267 21 T C 2.016 176.671 174.700 -0.075 0.000 1.036 21 T CA 1.363 63.464 62.100 0.000 0.000 1.148 21 T CB -0.361 68.604 68.868 0.162 0.000 0.863 21 T HN 0.457 nan 8.240 nan 0.000 0.436 22 A N 2.077 124.822 122.820 -0.126 0.000 1.908 22 A HA -0.161 4.143 4.320 -0.027 0.000 0.218 22 A C 2.311 179.756 177.584 -0.232 0.000 1.181 22 A CA 1.368 53.323 52.037 -0.136 0.000 0.627 22 A CB -0.369 18.557 19.000 -0.124 0.000 0.818 22 A HN 0.256 nan 8.150 nan 0.000 0.445 23 K N -0.126 120.044 120.400 -0.384 0.000 2.063 23 K HA -0.089 4.215 4.320 -0.027 0.000 0.208 23 K C 2.216 178.392 176.600 -0.706 0.000 1.048 23 K CA 1.368 57.266 56.287 -0.649 0.000 0.928 23 K CB -0.792 31.064 32.500 -1.073 0.000 0.713 23 K HN 0.474 nan 8.250 nan 0.000 0.442 24 A N 1.020 123.515 122.820 -0.542 0.000 2.015 24 A HA -0.064 4.240 4.320 -0.027 0.000 0.219 24 A C 2.111 179.679 177.584 -0.027 0.000 1.163 24 A CA 1.060 53.019 52.037 -0.129 0.000 0.646 24 A CB -0.385 18.784 19.000 0.281 0.000 0.806 24 A HN 0.197 nan 8.150 nan 0.000 0.448 25 L N -1.483 119.711 121.223 -0.049 0.000 2.567 25 L HA 0.222 4.545 4.340 -0.027 0.000 0.225 25 L C 1.523 178.367 176.870 -0.044 0.000 1.119 25 L CA 0.469 55.305 54.840 -0.006 0.000 0.871 25 L CB -0.075 42.003 42.059 0.033 0.000 1.036 25 L HN 0.544 nan 8.230 nan 0.000 0.459 26 G N 1.126 109.864 108.800 -0.104 0.000 2.198 26 G HA2 -0.266 3.678 3.960 -0.027 0.000 0.257 26 G HA3 -0.266 3.678 3.960 -0.027 0.000 0.257 26 G C -0.020 174.813 174.900 -0.112 0.000 1.042 26 G CA -0.069 44.970 45.100 -0.102 0.000 0.791 26 G HN 0.213 nan 8.290 nan 0.000 0.502 27 L N -0.092 121.049 121.223 -0.136 0.000 2.360 27 L HA 0.562 4.885 4.340 -0.027 0.000 0.271 27 L C 0.471 177.252 176.870 -0.149 0.000 1.057 27 L CA -0.840 53.902 54.840 -0.162 0.000 0.803 27 L CB 1.092 43.037 42.059 -0.189 0.000 1.207 27 L HN 0.133 nan 8.230 nan 0.000 0.445 28 E N 3.521 123.635 120.200 -0.143 0.000 2.133 28 E HA 0.412 4.746 4.350 -0.027 0.000 0.274 28 E C -1.107 175.422 176.600 -0.118 0.000 0.930 28 E CA -0.502 55.826 56.400 -0.120 0.000 0.770 28 E CB 2.267 31.907 29.700 -0.101 0.000 1.104 28 E HN 0.396 nan 8.360 nan 0.000 0.403 29 L N 2.255 123.413 121.223 -0.108 0.000 2.307 29 L HA 0.252 4.575 4.340 -0.027 0.000 0.282 29 L C 0.588 177.398 176.870 -0.100 0.000 1.051 29 L CA -0.442 54.337 54.840 -0.102 0.000 0.804 29 L CB 1.207 43.210 42.059 -0.092 0.000 1.197 29 L HN 0.456 nan 8.230 nan 0.000 0.431 30 E N 3.906 124.043 120.200 -0.105 0.000 2.152 30 E HA 0.142 4.476 4.350 -0.027 0.000 0.285 30 E C -1.010 175.504 176.600 -0.143 0.000 1.043 30 E CA -0.452 55.881 56.400 -0.111 0.000 0.839 30 E CB 0.768 30.406 29.700 -0.103 0.000 1.069 30 E HN 0.507 nan 8.360 nan 0.000 0.399 31 Q N 3.860 123.584 119.800 -0.126 0.000 2.278 31 Q HA 0.295 4.619 4.340 -0.027 0.000 0.257 31 Q C -0.711 175.201 176.000 -0.146 0.000 0.928 31 Q CA -0.223 55.499 55.803 -0.135 0.000 0.932 31 Q CB 1.732 30.415 28.738 -0.091 0.000 1.221 31 Q HN 0.246 nan 8.270 nan 0.000 0.434 32 K N 2.029 122.306 120.400 -0.205 0.000 2.358 32 K HA 0.335 4.639 4.320 -0.027 0.000 0.260 32 K C -0.709 175.872 176.600 -0.030 0.000 0.956 32 K CA -0.492 55.707 56.287 -0.148 0.000 0.834 32 K CB 1.758 34.089 32.500 -0.283 0.000 1.102 32 K HN 0.422 nan 8.250 nan 0.000 0.431 33 T N 3.652 118.207 114.554 0.002 0.000 2.814 33 T HA 0.204 4.538 4.350 -0.027 0.000 0.297 33 T C 0.264 174.980 174.700 0.027 0.000 0.956 33 T CA -0.161 61.943 62.100 0.006 0.000 1.123 33 T CB 0.250 69.114 68.868 -0.008 0.000 0.902 33 T HN 0.268 nan 8.240 nan 0.000 0.528 34 I N 4.221 124.785 120.570 -0.010 0.000 2.388 34 I HA 0.206 4.360 4.170 -0.027 0.000 0.281 34 I C 0.424 176.500 176.117 -0.068 0.000 1.046 34 I CA -0.806 60.441 61.300 -0.089 0.000 1.187 34 I CB 0.544 38.367 38.000 -0.295 0.000 1.351 34 I HN 0.535 nan 8.210 nan 0.000 0.472 35 N N 6.526 125.213 118.700 -0.022 0.000 2.466 35 N HA 0.154 4.878 4.740 -0.027 0.000 0.263 35 N C 1.116 176.672 175.510 0.076 0.000 1.178 35 N CA -0.017 53.038 53.050 0.009 0.000 0.983 35 N CB 0.490 38.983 38.487 0.009 0.000 1.331 35 N HN 0.505 nan 8.380 nan 0.000 0.500 36 L N 2.375 123.642 121.223 0.074 0.000 2.127 36 L HA -0.195 4.129 4.340 -0.027 0.000 0.211 36 L C 1.795 178.887 176.870 0.369 0.000 1.089 36 L CA 0.938 55.866 54.840 0.148 0.000 0.757 36 L CB -0.227 41.839 42.059 0.011 0.000 0.899 36 L HN 0.593 nan 8.230 nan 0.000 0.434 37 L N -0.429 120.946 121.223 0.253 0.000 2.291 37 L HA -0.107 4.217 4.340 -0.027 0.000 0.214 37 L C 2.117 179.095 176.870 0.181 0.000 1.120 37 L CA 1.473 56.455 54.840 0.237 0.000 0.799 37 L CB -0.490 41.622 42.059 0.087 0.000 0.925 37 L HN 0.435 nan 8.230 nan 0.000 0.446 38 T N -4.119 110.515 114.554 0.133 0.000 3.176 38 T HA 0.297 4.631 4.350 -0.027 0.000 0.263 38 T C 1.210 175.949 174.700 0.066 0.000 1.021 38 T CA 0.228 62.378 62.100 0.082 0.000 0.905 38 T CB 0.518 69.413 68.868 0.044 0.000 1.057 38 T HN 0.370 nan 8.240 nan 0.000 0.558 39 G N 1.776 110.648 108.800 0.120 0.000 2.198 39 G HA2 -0.268 3.675 3.960 -0.027 0.000 0.260 39 G HA3 -0.268 3.675 3.960 -0.027 0.000 0.260 39 G C 0.461 175.312 174.900 -0.082 0.000 1.025 39 G CA 0.310 45.386 45.100 -0.039 0.000 0.769 39 G HN 0.514 nan 8.290 nan 0.000 0.507 40 D N 0.152 120.580 120.400 0.048 0.000 2.149 40 D HA -0.105 4.519 4.640 -0.027 0.000 0.198 40 D C 2.251 178.522 176.300 -0.049 0.000 0.990 40 D CA 1.557 55.554 54.000 -0.006 0.000 0.839 40 D CB -0.290 40.501 40.800 -0.015 0.000 0.948 40 D HN 0.827 nan 8.370 nan 0.000 0.460 41 H N 0.069 119.022 119.070 -0.194 0.000 2.521 41 H HA 0.002 4.542 4.556 -0.027 0.000 0.286 41 H C 1.866 177.243 175.328 0.080 0.000 1.034 41 H CA 0.523 56.465 56.048 -0.176 0.000 1.278 41 H CB -0.654 29.003 29.762 -0.174 0.000 1.386 41 H HN 0.211 nan 8.280 nan 0.000 0.567 42 L N 0.313 121.242 121.223 -0.490 0.000 2.558 42 L HA 0.129 4.453 4.340 -0.027 0.000 0.225 42 L C 0.692 177.456 176.870 -0.177 0.000 1.128 42 L CA 0.038 54.624 54.840 -0.424 0.000 0.868 42 L CB -0.006 41.729 42.059 -0.540 0.000 1.006 42 L HN -0.002 nan 8.230 nan 0.000 0.454 43 K N 0.705 121.062 120.400 -0.072 0.000 2.295 43 K HA 0.093 4.396 4.320 -0.027 0.000 0.270 43 K C -1.498 175.109 176.600 0.013 0.000 1.011 43 K CA -1.449 54.825 56.287 -0.021 0.000 0.953 43 K CB 0.801 33.305 32.500 0.007 0.000 0.956 43 K HN -0.259 nan 8.250 nan 0.000 0.477 44 P HA -0.229 nan 4.420 nan 0.000 0.218 44 P C 0.732 178.024 177.300 -0.013 0.000 1.149 44 P CA 1.138 64.229 63.100 -0.014 0.000 0.817 44 P CB 0.159 31.847 31.700 -0.020 0.000 0.785 45 E N -0.771 119.431 120.200 0.004 0.000 2.118 45 E HA -0.222 4.112 4.350 -0.027 0.000 0.195 45 E C 1.929 178.523 176.600 -0.010 0.000 0.992 45 E CA 1.239 57.638 56.400 -0.002 0.000 0.804 45 E CB -1.390 28.323 29.700 0.021 0.000 0.741 45 E HN 0.304 nan 8.360 nan 0.000 0.458 46 F N 1.757 121.655 119.950 -0.087 0.000 2.270 46 F HA -0.036 4.474 4.527 -0.027 0.000 0.295 46 F C 2.283 178.044 175.800 -0.065 0.000 1.087 46 F CA 0.580 58.518 58.000 -0.104 0.000 1.365 46 F CB 0.210 39.178 39.000 -0.054 0.000 1.056 46 F HN -0.217 nan 8.300 nan 0.000 0.506 47 V N 1.959 121.838 119.914 -0.059 0.000 2.594 47 V HA -0.328 3.775 4.120 -0.027 0.000 0.253 47 V C 2.272 178.267 176.094 -0.166 0.000 1.069 47 V CA 2.186 64.437 62.300 -0.081 0.000 1.082 47 V CB -1.098 30.728 31.823 0.005 0.000 0.680 47 V HN 0.435 nan 8.190 nan 0.000 0.469 48 K N 0.551 120.848 120.400 -0.171 0.000 2.097 48 K HA -0.099 4.204 4.320 -0.027 0.000 0.205 48 K C 1.993 178.456 176.600 -0.227 0.000 1.050 48 K CA 1.610 57.803 56.287 -0.157 0.000 0.938 48 K CB -0.425 32.005 32.500 -0.116 0.000 0.718 48 K HN 0.378 nan 8.250 nan 0.000 0.442 49 L N 0.222 121.215 121.223 -0.384 0.000 2.156 49 L HA -0.014 4.310 4.340 -0.027 0.000 0.208 49 L C 0.679 177.294 176.870 -0.424 0.000 1.095 49 L CA 0.716 55.284 54.840 -0.453 0.000 0.770 49 L CB -0.292 41.349 42.059 -0.697 0.000 0.914 49 L HN 0.400 nan 8.230 nan 0.000 0.439 50 N N -0.749 117.668 118.700 -0.470 0.000 2.655 50 N HA 0.132 4.855 4.740 -0.027 0.000 0.277 50 N C -2.212 173.191 175.510 -0.177 0.000 1.177 50 N CA -0.971 51.896 53.050 -0.304 0.000 0.882 50 N CB 1.824 40.102 38.487 -0.348 0.000 1.481 50 N HN -0.270 nan 8.380 nan 0.000 0.547 51 P HA -0.144 nan 4.420 nan 0.000 0.225 51 P C 0.392 177.687 177.300 -0.008 0.000 1.148 51 P CA 1.148 64.229 63.100 -0.032 0.000 0.779 51 P CB 0.328 32.008 31.700 -0.033 0.000 0.780 52 Q N -1.013 118.737 119.800 -0.083 0.000 2.444 52 Q HA -0.036 4.288 4.340 -0.027 0.000 0.206 52 Q C 0.070 175.806 176.000 -0.440 0.000 0.948 52 Q CA 0.084 55.755 55.803 -0.219 0.000 0.946 52 Q CB -1.022 27.632 28.738 -0.141 0.000 1.027 52 Q HN 0.564 nan 8.270 nan 0.000 0.513 53 H N -1.613 117.519 119.070 0.104 0.000 2.484 53 H HA -0.201 4.338 4.556 -0.027 0.000 0.321 53 H C -0.792 174.774 175.328 0.398 0.000 1.065 53 H CA 0.784 57.018 56.048 0.310 0.000 1.118 53 H CB -2.670 27.269 29.762 0.295 0.000 1.511 53 H HN 0.190 nan 8.280 nan 0.000 0.403 54 T N -1.476 113.245 114.554 0.279 0.000 2.945 54 T HA 0.670 5.003 4.350 -0.027 0.000 0.286 54 T C 0.764 175.647 174.700 0.305 0.000 1.025 54 T CA -0.711 61.516 62.100 0.212 0.000 1.039 54 T CB 2.298 71.211 68.868 0.074 0.000 1.068 54 T HN 0.708 nan 8.240 nan 0.000 0.497 55 I N -0.637 120.020 120.570 0.145 0.000 2.498 55 I HA 0.701 4.855 4.170 -0.027 0.000 0.301 55 I C -2.640 173.502 176.117 0.041 0.000 0.984 55 I CA -2.958 58.419 61.300 0.129 0.000 1.204 55 I CB 1.634 39.651 38.000 0.029 0.000 1.362 55 I HN 0.402 nan 8.210 nan 0.000 0.471 56 P HA 0.337 nan 4.420 nan 0.000 0.279 56 P C -0.923 176.458 177.300 0.136 0.000 1.252 56 P CA -0.392 62.756 63.100 0.080 0.000 0.811 56 P CB 1.988 33.698 31.700 0.017 0.000 1.035 57 V N 2.564 122.618 119.914 0.234 0.000 2.588 57 V HA 0.297 4.401 4.120 -0.027 0.000 0.304 57 V C 0.023 176.250 176.094 0.221 0.000 1.042 57 V CA -0.822 61.600 62.300 0.203 0.000 0.877 57 V CB 1.764 33.716 31.823 0.214 0.000 0.996 57 V HN 0.430 nan 8.190 nan 0.000 0.425 58 L N 3.707 124.989 121.223 0.098 0.000 2.289 58 L HA 0.646 4.970 4.340 -0.027 0.000 0.285 58 L C -0.409 176.506 176.870 0.075 0.000 1.049 58 L CA 0.311 55.188 54.840 0.062 0.000 0.804 58 L CB 1.395 43.450 42.059 -0.006 0.000 1.195 58 L HN 0.704 nan 8.230 nan 0.000 0.428 59 D N 3.158 123.620 120.400 0.104 0.000 2.441 59 D HA 0.155 4.779 4.640 -0.027 0.000 0.231 59 D C -1.215 175.118 176.300 0.056 0.000 1.073 59 D CA -0.263 53.796 54.000 0.099 0.000 0.850 59 D CB 1.050 41.970 40.800 0.200 0.000 1.062 59 D HN 0.508 nan 8.370 nan 0.000 0.524 60 D N 3.303 123.735 120.400 0.053 0.000 2.518 60 D HA 0.172 4.796 4.640 -0.027 0.000 0.230 60 D C -0.398 175.963 176.300 0.102 0.000 1.138 60 D CA -0.356 53.713 54.000 0.116 0.000 0.964 60 D CB -0.765 40.186 40.800 0.252 0.000 1.011 60 D HN 0.433 nan 8.370 nan 0.000 0.517 61 N N 2.296 121.040 118.700 0.073 0.000 2.758 61 N HA -0.198 4.525 4.740 -0.027 0.000 0.248 61 N C 0.953 176.496 175.510 0.055 0.000 1.076 61 N CA 1.035 54.123 53.050 0.062 0.000 0.696 61 N CB -0.983 37.550 38.487 0.076 0.000 0.979 61 N HN 0.634 nan 8.380 nan 0.000 0.550 62 G N -2.874 105.956 108.800 0.050 0.000 2.254 62 G HA2 -0.294 3.650 3.960 -0.027 0.000 0.225 62 G HA3 -0.294 3.650 3.960 -0.027 0.000 0.225 62 G C 0.240 175.154 174.900 0.024 0.000 1.003 62 G CA 0.230 45.353 45.100 0.037 0.000 0.622 62 G HN 0.456 nan 8.290 nan 0.000 0.507 63 T N 3.115 117.684 114.554 0.026 0.000 2.749 63 T HA 0.577 4.911 4.350 -0.027 0.000 0.295 63 T C 0.345 175.013 174.700 -0.053 0.000 0.936 63 T CA -0.051 62.042 62.100 -0.011 0.000 1.060 63 T CB 1.153 70.025 68.868 0.007 0.000 0.904 63 T HN 0.239 nan 8.240 nan 0.000 0.500 64 I N 5.133 125.661 120.570 -0.071 0.000 2.321 64 I HA 0.379 4.533 4.170 -0.027 0.000 0.291 64 I C -0.208 175.824 176.117 -0.141 0.000 0.998 64 I CA -0.644 60.608 61.300 -0.081 0.000 1.227 64 I CB 1.115 39.070 38.000 -0.074 0.000 1.368 64 I HN 0.450 nan 8.210 nan 0.000 0.466 65 I N 5.877 126.347 120.570 -0.166 0.000 2.439 65 I HA 0.220 4.374 4.170 -0.027 0.000 0.285 65 I C 0.527 176.578 176.117 -0.110 0.000 1.021 65 I CA -0.378 60.795 61.300 -0.211 0.000 1.091 65 I CB 1.891 39.635 38.000 -0.426 0.000 1.242 65 I HN 0.538 nan 8.210 nan 0.000 0.439 66 T N 2.621 117.125 114.554 -0.084 0.000 2.934 66 T HA 0.603 4.937 4.350 -0.027 0.000 0.283 66 T C -0.150 174.528 174.700 -0.036 0.000 1.005 66 T CA -0.388 61.684 62.100 -0.047 0.000 1.041 66 T CB 2.500 71.335 68.868 -0.055 0.000 1.042 66 T HN 0.624 nan 8.240 nan 0.000 0.505 67 E N 0.818 121.005 120.200 -0.022 0.000 7.514 67 E HA -0.163 4.171 4.350 -0.027 0.000 0.281 67 E C 0.859 177.430 176.600 -0.049 0.000 0.789 67 E CA 0.626 57.012 56.400 -0.022 0.000 1.498 67 E CB -0.930 28.771 29.700 0.002 0.000 0.911 67 E HN 1.051 nan 8.360 nan 0.000 0.262 68 S N 4.258 119.883 115.700 -0.125 0.000 2.392 68 S HA -0.266 4.188 4.470 -0.027 0.000 0.232 68 S C 1.472 175.925 174.600 -0.245 0.000 1.041 68 S CA 1.829 59.892 58.200 -0.229 0.000 1.026 68 S CB -0.447 62.522 63.200 -0.385 0.000 0.845 68 S HN 0.710 nan 8.310 nan 0.000 0.465 69 H N 1.563 120.579 119.070 -0.090 0.000 2.372 69 H HA 0.243 4.782 4.556 -0.028 0.000 0.301 69 H C 2.797 178.065 175.328 -0.100 0.000 1.065 69 H CA 1.118 57.106 56.048 -0.101 0.000 1.364 69 H CB -0.750 28.922 29.762 -0.149 0.000 1.406 69 H HN 0.606 nan 8.280 nan 0.000 0.521 70 A N 1.542 124.387 122.820 0.042 0.000 1.908 70 A HA -0.130 4.174 4.320 -0.027 0.000 0.218 70 A C 2.585 180.179 177.584 0.016 0.000 1.181 70 A CA 1.248 53.290 52.037 0.009 0.000 0.627 70 A CB -0.832 18.171 19.000 0.005 0.000 0.818 70 A HN 0.243 nan 8.150 nan 0.000 0.445 71 I N -0.752 119.818 120.570 -0.000 0.000 2.142 71 I HA -0.321 3.833 4.170 -0.027 0.000 0.240 71 I C 2.764 178.934 176.117 0.088 0.000 1.078 71 I CA 1.703 63.024 61.300 0.036 0.000 1.343 71 I CB -0.335 37.664 38.000 -0.002 0.000 1.046 71 I HN 0.340 nan 8.210 nan 0.000 0.405 72 M N 0.021 119.632 119.600 0.019 0.000 2.108 72 M HA -0.240 4.224 4.480 -0.027 0.000 0.261 72 M C 2.360 178.643 176.300 -0.028 0.000 1.066 72 M CA 1.989 57.303 55.300 0.024 0.000 1.107 72 M CB -0.475 32.134 32.600 0.014 0.000 1.356 72 M HN 0.225 nan 8.290 nan 0.000 0.406 73 I N -1.162 119.330 120.570 -0.130 0.000 2.202 73 I HA -0.305 3.849 4.170 -0.027 0.000 0.242 73 I C 2.514 178.582 176.117 -0.083 0.000 1.091 73 I CA 1.403 62.527 61.300 -0.293 0.000 1.368 73 I CB -0.565 37.158 38.000 -0.461 0.000 1.058 73 I HN 0.209 nan 8.210 nan 0.000 0.410 74 Y N 1.775 122.017 120.300 -0.097 0.000 2.081 74 Y HA -0.293 4.241 4.550 -0.028 0.000 0.280 74 Y C 2.335 178.219 175.900 -0.027 0.000 1.163 74 Y CA 1.782 59.851 58.100 -0.051 0.000 1.135 74 Y CB -0.351 38.096 38.460 -0.022 0.000 0.970 74 Y HN 0.011 nan 8.280 nan 0.000 0.498 75 L N -1.125 120.168 121.223 0.118 0.000 2.046 75 L HA -0.226 4.098 4.340 -0.027 0.000 0.208 75 L C 2.354 179.254 176.870 0.050 0.000 1.077 75 L CA 1.288 56.218 54.840 0.150 0.000 0.747 75 L CB -0.713 41.488 42.059 0.236 0.000 0.896 75 L HN 0.175 nan 8.230 nan 0.000 0.432 76 V N -0.703 119.227 119.914 0.026 0.000 2.307 76 V HA -0.263 3.841 4.120 -0.027 0.000 0.245 76 V C 2.548 178.622 176.094 -0.032 0.000 1.045 76 V CA 2.254 64.576 62.300 0.037 0.000 1.024 76 V CB -0.849 31.029 31.823 0.092 0.000 0.651 76 V HN 0.476 nan 8.190 nan 0.000 0.449 77 T N -0.409 114.094 114.554 -0.086 0.000 2.665 77 T HA -0.255 4.079 4.350 -0.027 0.000 0.268 77 T C 2.005 176.531 174.700 -0.291 0.000 1.035 77 T CA 1.601 63.617 62.100 -0.139 0.000 1.151 77 T CB -0.207 68.580 68.868 -0.135 0.000 0.862 77 T HN 0.312 nan 8.240 nan 0.000 0.438 78 K N -0.258 119.814 120.400 -0.547 0.000 2.076 78 K HA 0.050 4.353 4.320 -0.027 0.000 0.204 78 K C 1.501 177.617 176.600 -0.806 0.000 1.051 78 K CA 1.147 56.913 56.287 -0.867 0.000 0.949 78 K CB -0.001 31.602 32.500 -1.496 0.000 0.726 78 K HN 0.508 nan 8.250 nan 0.000 0.443 79 Y N -0.563 119.666 120.300 -0.118 0.000 2.500 79 Y HA 0.244 4.777 4.550 -0.028 0.000 0.246 79 Y C 1.075 176.953 175.900 -0.037 0.000 1.146 79 Y CA -0.592 57.468 58.100 -0.067 0.000 1.230 79 Y CB 0.788 39.214 38.460 -0.057 0.000 1.214 79 Y HN -0.092 nan 8.280 nan 0.000 0.526 80 G N 0.848 109.679 108.800 0.052 0.000 2.406 80 G HA2 0.111 4.054 3.960 -0.027 0.000 0.251 80 G HA3 0.111 4.054 3.960 -0.027 0.000 0.251 80 G C 0.421 175.343 174.900 0.036 0.000 1.271 80 G CA -0.336 44.796 45.100 0.055 0.000 0.859 80 G HN 0.314 nan 8.290 nan 0.000 0.540 81 K N 0.367 120.792 120.400 0.041 0.000 2.167 81 K HA 0.065 4.369 4.320 -0.027 0.000 0.203 81 K C 0.481 177.093 176.600 0.020 0.000 1.052 81 K CA 1.343 57.647 56.287 0.028 0.000 0.956 81 K CB 0.177 32.695 32.500 0.029 0.000 0.735 81 K HN 0.819 nan 8.250 nan 0.000 0.451 82 D N -1.220 119.194 120.400 0.024 0.000 2.714 82 D HA 0.027 4.651 4.640 -0.027 0.000 0.278 82 D C -0.361 175.953 176.300 0.023 0.000 1.102 82 D CA -0.811 53.200 54.000 0.018 0.000 1.108 82 D CB 0.515 41.324 40.800 0.016 0.000 1.444 82 D HN -0.098 nan 8.370 nan 0.000 0.568 83 D N -1.171 119.238 120.400 0.014 0.000 2.388 83 D HA -0.010 4.614 4.640 -0.027 0.000 0.221 83 D C 0.999 177.304 176.300 0.008 0.000 1.133 83 D CA 0.024 54.034 54.000 0.015 0.000 0.831 83 D CB -0.307 40.489 40.800 -0.007 0.000 0.962 83 D HN 0.277 nan 8.370 nan 0.000 0.502 84 S N 0.298 116.003 115.700 0.009 0.000 2.402 84 S HA -0.109 4.345 4.470 -0.027 0.000 0.229 84 S C 1.982 176.574 174.600 -0.013 0.000 1.021 84 S CA 0.388 58.583 58.200 -0.008 0.000 0.974 84 S CB -0.716 62.477 63.200 -0.011 0.000 0.800 84 S HN 0.313 nan 8.310 nan 0.000 0.484 85 L N -1.288 119.949 121.223 0.023 0.000 2.313 85 L HA 0.267 4.591 4.340 -0.027 0.000 0.214 85 L C 0.381 177.329 176.870 0.129 0.000 1.119 85 L CA 0.586 55.441 54.840 0.025 0.000 0.809 85 L CB -0.127 41.967 42.059 0.059 0.000 0.933 85 L HN 0.373 nan 8.230 nan 0.000 0.449 86 Y N 0.311 120.600 120.300 -0.018 0.000 2.325 86 Y HA 0.361 4.894 4.550 -0.028 0.000 0.336 86 Y C -2.736 173.162 175.900 -0.004 0.000 1.130 86 Y CA -2.840 55.257 58.100 -0.005 0.000 1.264 86 Y CB 1.077 39.544 38.460 0.013 0.000 1.128 86 Y HN -0.182 nan 8.280 nan 0.000 0.469 87 P HA 0.252 nan 4.420 nan 0.000 0.272 87 P C 0.141 177.269 177.300 -0.287 0.000 1.223 87 P CA -0.118 62.832 63.100 -0.251 0.000 0.784 87 P CB 1.296 32.873 31.700 -0.206 0.000 0.923 88 K N 0.461 120.778 120.400 -0.140 0.000 2.116 88 K HA -0.065 4.239 4.320 -0.027 0.000 0.203 88 K C 0.431 176.975 176.600 -0.094 0.000 1.052 88 K CA 0.700 56.929 56.287 -0.097 0.000 0.952 88 K CB -0.294 32.178 32.500 -0.047 0.000 0.729 88 K HN 0.578 nan 8.250 nan 0.000 0.446 89 D N 1.143 121.491 120.400 -0.087 0.000 2.472 89 D HA -0.036 4.588 4.640 -0.027 0.000 0.248 89 D C -1.853 174.401 176.300 -0.077 0.000 1.174 89 D CA -1.213 52.747 54.000 -0.067 0.000 0.883 89 D CB 1.144 41.909 40.800 -0.059 0.000 1.149 89 D HN -0.132 nan 8.370 nan 0.000 0.488 90 P HA -0.196 nan 4.420 nan 0.000 0.216 90 P C 1.331 178.603 177.300 -0.046 0.000 1.153 90 P CA 0.609 63.681 63.100 -0.047 0.000 0.858 90 P CB 0.196 31.880 31.700 -0.027 0.000 0.789 91 V N 0.072 119.962 119.914 -0.040 0.000 2.270 91 V HA -0.251 3.853 4.120 -0.027 0.000 0.245 91 V C 2.274 178.342 176.094 -0.044 0.000 1.043 91 V CA 1.881 64.161 62.300 -0.034 0.000 1.014 91 V CB -1.058 30.749 31.823 -0.027 0.000 0.645 91 V HN 0.105 nan 8.190 nan 0.000 0.447 92 K N -0.230 120.137 120.400 -0.055 0.000 2.032 92 K HA -0.283 4.021 4.320 -0.027 0.000 0.209 92 K C 2.335 178.875 176.600 -0.100 0.000 1.048 92 K CA 1.978 58.226 56.287 -0.066 0.000 0.927 92 K CB -0.283 32.175 32.500 -0.070 0.000 0.712 92 K HN 0.474 nan 8.250 nan 0.000 0.441 93 Q N 0.445 120.153 119.800 -0.154 0.000 2.096 93 Q HA -0.196 4.127 4.340 -0.027 0.000 0.204 93 Q C 2.048 177.987 176.000 -0.101 0.000 0.982 93 Q CA 1.601 57.260 55.803 -0.240 0.000 0.850 93 Q CB -0.132 28.419 28.738 -0.311 0.000 0.901 93 Q HN 0.370 nan 8.270 nan 0.000 0.422 94 A N 0.996 123.787 122.820 -0.048 0.000 1.940 94 A HA -0.241 4.063 4.320 -0.027 0.000 0.219 94 A C 2.064 179.657 177.584 0.015 0.000 1.176 94 A CA 1.671 53.708 52.037 0.000 0.000 0.631 94 A CB -0.638 18.361 19.000 -0.003 0.000 0.814 94 A HN 0.412 nan 8.150 nan 0.000 0.446 95 R N -0.501 119.996 120.500 -0.005 0.000 2.120 95 R HA -0.084 4.240 4.340 -0.027 0.000 0.234 95 R C 1.852 178.170 176.300 0.029 0.000 1.123 95 R CA 1.587 57.690 56.100 0.004 0.000 0.975 95 R CB -0.309 29.985 30.300 -0.010 0.000 0.866 95 R HN 0.354 nan 8.270 nan 0.000 0.446 96 V N 1.334 121.267 119.914 0.032 0.000 2.307 96 V HA -0.214 3.889 4.120 -0.027 0.000 0.245 96 V C 1.776 177.966 176.094 0.161 0.000 1.045 96 V CA 1.782 64.140 62.300 0.097 0.000 1.024 96 V CB -0.601 31.288 31.823 0.111 0.000 0.651 96 V HN 0.382 nan 8.190 nan 0.000 0.449 97 N N 0.180 118.985 118.700 0.175 0.000 2.166 97 N HA -0.147 4.577 4.740 -0.027 0.000 0.186 97 N C 2.168 177.814 175.510 0.227 0.000 1.019 97 N CA 1.770 54.957 53.050 0.228 0.000 0.856 97 N CB -0.500 38.119 38.487 0.220 0.000 0.993 97 N HN 0.462 nan 8.380 nan 0.000 0.426 98 S N 0.412 116.205 115.700 0.154 0.000 2.368 98 S HA -0.045 4.409 4.470 -0.027 0.000 0.225 98 S C 1.970 176.667 174.600 0.162 0.000 1.030 98 S CA 1.328 59.613 58.200 0.141 0.000 0.999 98 S CB -0.252 62.989 63.200 0.068 0.000 0.844 98 S HN 0.380 nan 8.310 nan 0.000 0.459 99 A N 1.478 124.375 122.820 0.129 0.000 1.902 99 A HA 0.065 4.368 4.320 -0.027 0.000 0.217 99 A C 2.210 179.918 177.584 0.207 0.000 1.181 99 A CA 1.460 53.597 52.037 0.167 0.000 0.623 99 A CB -0.851 18.214 19.000 0.109 0.000 0.818 99 A HN 0.584 nan 8.150 nan 0.000 0.443 100 L N -1.277 120.019 121.223 0.123 0.000 2.042 100 L HA -0.236 4.088 4.340 -0.027 0.000 0.210 100 L C 2.588 179.287 176.870 -0.284 0.000 1.076 100 L CA 1.495 56.317 54.840 -0.029 0.000 0.749 100 L CB -0.799 41.220 42.059 -0.066 0.000 0.893 100 L HN 0.469 nan 8.230 nan 0.000 0.432 101 H N -1.530 117.515 119.070 -0.042 0.000 2.495 101 H HA -0.113 4.426 4.556 -0.027 0.000 0.287 101 H C 2.017 177.357 175.328 0.020 0.000 1.033 101 H CA 1.254 57.266 56.048 -0.061 0.000 1.307 101 H CB 0.020 29.771 29.762 -0.018 0.000 1.401 101 H HN 0.313 nan 8.280 nan 0.000 0.555 102 F N 2.089 122.074 119.950 0.059 0.000 2.146 102 F HA -0.110 4.400 4.527 -0.029 0.000 0.298 102 F C 2.539 178.361 175.800 0.035 0.000 1.096 102 F CA 1.153 59.176 58.000 0.039 0.000 1.275 102 F CB 0.066 39.084 39.000 0.030 0.000 1.008 102 F HN -0.036 nan 8.300 nan 0.000 0.480 103 E N 0.558 120.750 120.200 -0.014 0.000 2.031 103 E HA -0.226 4.108 4.350 -0.027 0.000 0.193 103 E C 2.393 178.964 176.600 -0.049 0.000 0.994 103 E CA 1.844 58.213 56.400 -0.053 0.000 0.800 103 E CB -0.424 29.384 29.700 0.180 0.000 0.752 103 E HN 0.533 nan 8.360 nan 0.000 0.447 104 S N -0.709 114.923 115.700 -0.113 0.000 2.368 104 S HA -0.072 4.381 4.470 -0.027 0.000 0.225 104 S C 2.173 176.763 174.600 -0.018 0.000 1.030 104 S CA 1.409 59.575 58.200 -0.057 0.000 0.999 104 S CB -0.642 62.396 63.200 -0.270 0.000 0.844 104 S HN 0.290 nan 8.310 nan 0.000 0.459 105 G N -0.011 108.747 108.800 -0.069 0.000 2.603 105 G HA2 0.282 4.226 3.960 -0.027 0.000 0.214 105 G HA3 0.282 4.226 3.960 -0.027 0.000 0.214 105 G C 1.140 175.951 174.900 -0.149 0.000 1.140 105 G CA 0.751 45.811 45.100 -0.067 0.000 0.800 105 G HN 0.494 nan 8.290 nan 0.000 0.533 106 V N -0.049 119.705 119.914 -0.266 0.000 3.097 106 V HA 0.227 4.331 4.120 -0.027 0.000 0.223 106 V C 2.529 178.406 176.094 -0.361 0.000 1.199 106 V CA 0.172 62.249 62.300 -0.372 0.000 1.260 106 V CB -0.645 30.854 31.823 -0.540 0.000 1.155 106 V HN 0.164 nan 8.190 nan 0.000 0.509 107 L N -0.538 120.412 121.223 -0.454 0.000 1.976 107 L HA -0.158 4.166 4.340 -0.027 0.000 0.209 107 L C 2.431 179.244 176.870 -0.094 0.000 1.071 107 L CA 2.284 56.985 54.840 -0.233 0.000 0.746 107 L CB -0.614 41.351 42.059 -0.157 0.000 0.890 107 L HN 0.363 nan 8.230 nan 0.000 0.432 108 F N 0.696 120.559 119.950 -0.145 0.000 2.134 108 F HA -0.197 4.313 4.527 -0.028 0.000 0.299 108 F C 2.480 178.207 175.800 -0.122 0.000 1.097 108 F CA 1.329 59.270 58.000 -0.100 0.000 1.264 108 F CB -0.124 38.860 39.000 -0.026 0.000 1.001 108 F HN -0.005 nan 8.300 nan 0.000 0.479 109 A N 0.312 123.072 122.820 -0.100 0.000 1.972 109 A HA -0.160 4.144 4.320 -0.027 0.000 0.219 109 A C 2.239 179.646 177.584 -0.294 0.000 1.169 109 A CA 1.601 53.517 52.037 -0.201 0.000 0.635 109 A CB -0.601 18.298 19.000 -0.167 0.000 0.810 109 A HN 0.451 nan 8.150 nan 0.000 0.446 110 R N -1.351 118.980 120.500 -0.282 0.000 2.093 110 R HA 0.050 4.374 4.340 -0.027 0.000 0.224 110 R C 2.334 178.504 176.300 -0.217 0.000 1.101 110 R CA 1.213 57.180 56.100 -0.222 0.000 0.979 110 R CB -0.342 29.837 30.300 -0.200 0.000 0.877 110 R HN 0.660 nan 8.270 nan 0.000 0.441 111 M N 0.784 120.163 119.600 -0.367 0.000 2.086 111 M HA -0.228 4.235 4.480 -0.027 0.000 0.261 111 M C 2.361 178.262 176.300 -0.665 0.000 1.067 111 M CA 1.754 56.694 55.300 -0.599 0.000 1.116 111 M CB -0.166 32.044 32.600 -0.651 0.000 1.348 111 M HN -0.012 nan 8.290 nan 0.000 0.407 112 R N -0.445 119.683 120.500 -0.621 0.000 2.105 112 R HA -0.205 4.119 4.340 -0.027 0.000 0.239 112 R C 2.078 178.357 176.300 -0.035 0.000 1.135 112 R CA 1.976 57.862 56.100 -0.355 0.000 0.967 112 R CB -0.718 29.265 30.300 -0.529 0.000 0.861 112 R HN 0.503 nan 8.270 nan 0.000 0.442 113 F N 0.344 120.158 119.950 -0.228 0.000 2.333 113 F HA -0.142 4.368 4.527 -0.028 0.000 0.300 113 F C 1.578 177.334 175.800 -0.073 0.000 1.083 113 F CA 0.834 58.746 58.000 -0.147 0.000 1.395 113 F CB 0.200 39.085 39.000 -0.192 0.000 1.056 113 F HN 0.060 nan 8.300 nan 0.000 0.529 114 I N -1.838 118.740 120.570 0.012 0.000 2.731 114 I HA -0.173 3.981 4.170 -0.027 0.000 0.260 114 I C 1.541 177.818 176.117 0.267 0.000 1.138 114 I CA 0.309 61.645 61.300 0.059 0.000 1.461 114 I CB -0.352 37.692 38.000 0.074 0.000 1.128 114 I HN -0.031 nan 8.210 nan 0.000 0.438 115 F N 1.036 120.978 119.950 -0.013 0.000 2.387 115 F HA 0.020 4.530 4.527 -0.029 0.000 0.294 115 F C 2.519 178.372 175.800 0.088 0.000 1.093 115 F CA 0.698 58.712 58.000 0.023 0.000 1.420 115 F CB -0.711 38.309 39.000 0.032 0.000 1.086 115 F HN 0.095 nan 8.300 nan 0.000 0.531 116 E N 1.153 121.556 120.200 0.338 0.000 2.047 116 E HA -0.219 4.115 4.350 -0.027 0.000 0.191 116 E C 2.405 179.305 176.600 0.499 0.000 0.987 116 E CA 1.393 58.064 56.400 0.452 0.000 0.799 116 E CB -0.069 29.851 29.700 0.366 0.000 0.752 116 E HN 0.385 nan 8.360 nan 0.000 0.449 117 R N 0.431 121.075 120.500 0.240 0.000 2.127 117 R HA -0.158 4.166 4.340 -0.027 0.000 0.238 117 R C 2.219 178.646 176.300 0.213 0.000 1.134 117 R CA 1.721 57.930 56.100 0.181 0.000 0.975 117 R CB -0.724 29.531 30.300 -0.075 0.000 0.865 117 R HN 0.264 nan 8.270 nan 0.000 0.447 118 I N 1.287 121.923 120.570 0.109 0.000 2.193 118 I HA -0.207 3.947 4.170 -0.027 0.000 0.240 118 I C 2.411 178.482 176.117 -0.076 0.000 1.084 118 I CA 1.122 62.419 61.300 -0.005 0.000 1.365 118 I CB -0.151 37.796 38.000 -0.087 0.000 1.064 118 I HN 0.088 nan 8.210 nan 0.000 0.410 119 L N -0.750 120.398 121.223 -0.124 0.000 2.109 119 L HA -0.123 4.201 4.340 -0.027 0.000 0.207 119 L C 1.841 178.339 176.870 -0.621 0.000 1.086 119 L CA 1.397 55.979 54.840 -0.430 0.000 0.760 119 L CB -0.268 41.454 42.059 -0.562 0.000 0.910 119 L HN 0.200 nan 8.230 nan 0.000 0.437 120 F N -3.037 116.987 119.950 0.123 0.000 2.752 120 F HA 0.168 4.679 4.527 -0.027 0.000 0.310 120 F C 1.312 176.950 175.800 -0.270 0.000 1.097 120 F CA -0.072 57.888 58.000 -0.067 0.000 1.238 120 F CB 0.201 39.116 39.000 -0.142 0.000 1.061 120 F HN -0.175 nan 8.300 nan 0.000 0.591 121 F N -0.333 119.704 119.950 0.146 0.000 2.688 121 F HA 0.433 4.944 4.527 -0.027 0.000 0.310 121 F C 1.647 177.469 175.800 0.036 0.000 1.098 121 F CA 0.119 58.178 58.000 0.097 0.000 1.228 121 F CB 0.509 39.564 39.000 0.092 0.000 1.042 121 F HN 0.014 nan 8.300 nan 0.000 0.557 122 G N 0.662 109.537 108.800 0.125 0.000 2.153 122 G HA2 -0.265 3.679 3.960 -0.027 0.000 0.252 122 G HA3 -0.265 3.679 3.960 -0.027 0.000 0.252 122 G C 0.255 175.179 174.900 0.040 0.000 0.994 122 G CA -0.244 44.884 45.100 0.046 0.000 0.698 122 G HN 0.063 nan 8.290 nan 0.000 0.521 123 K N 0.736 121.174 120.400 0.063 0.000 2.298 123 K HA 0.459 4.763 4.320 -0.027 0.000 0.280 123 K C 1.529 178.120 176.600 -0.015 0.000 1.032 123 K CA 0.424 56.726 56.287 0.025 0.000 0.958 123 K CB 1.363 33.877 32.500 0.023 0.000 0.978 123 K HN 0.461 nan 8.250 nan 0.000 0.472 124 S N -0.397 115.289 115.700 -0.022 0.000 2.524 124 S HA -0.005 4.449 4.470 -0.027 0.000 0.215 124 S C 0.259 174.838 174.600 -0.035 0.000 0.986 124 S CA -0.283 57.895 58.200 -0.037 0.000 0.911 124 S CB -0.047 63.134 63.200 -0.032 0.000 0.805 124 S HN 0.640 nan 8.310 nan 0.000 0.501 125 D N 1.005 121.388 120.400 -0.030 0.000 2.384 125 D HA 0.514 5.138 4.640 -0.027 0.000 0.250 125 D C -0.721 175.562 176.300 -0.029 0.000 1.029 125 D CA -1.062 52.921 54.000 -0.028 0.000 0.990 125 D CB 0.801 41.585 40.800 -0.027 0.000 1.175 125 D HN 0.199 nan 8.370 nan 0.000 0.532 126 I N 0.625 121.183 120.570 -0.019 0.000 2.428 126 I HA 0.224 4.378 4.170 -0.027 0.000 0.279 126 I C -2.299 173.803 176.117 -0.026 0.000 1.040 126 I CA -1.841 59.449 61.300 -0.016 0.000 1.171 126 I CB 1.326 39.339 38.000 0.021 0.000 1.312 126 I HN 0.040 nan 8.210 nan 0.000 0.470 127 P HA -0.079 nan 4.420 nan 0.000 0.266 127 P C 0.902 178.189 177.300 -0.020 0.000 1.186 127 P CA 0.153 63.226 63.100 -0.045 0.000 0.767 127 P CB 0.806 32.461 31.700 -0.076 0.000 0.820 128 E N 2.745 122.938 120.200 -0.012 0.000 2.086 128 E HA -0.329 4.005 4.350 -0.027 0.000 0.205 128 E C 1.304 177.902 176.600 -0.004 0.000 1.027 128 E CA 2.488 58.885 56.400 -0.005 0.000 0.830 128 E CB -0.494 29.201 29.700 -0.008 0.000 0.751 128 E HN 0.595 nan 8.360 nan 0.000 0.456 129 D N -0.401 119.998 120.400 -0.002 0.000 2.144 129 D HA -0.203 4.420 4.640 -0.027 0.000 0.199 129 D C 1.955 178.309 176.300 0.089 0.000 0.984 129 D CA 1.291 55.292 54.000 0.001 0.000 0.834 129 D CB -0.614 40.204 40.800 0.030 0.000 0.955 129 D HN 0.132 nan 8.370 nan 0.000 0.465 130 R N 0.306 120.875 120.500 0.114 0.000 2.091 130 R HA -0.039 4.285 4.340 -0.027 0.000 0.238 130 R C 2.500 178.864 176.300 0.106 0.000 1.136 130 R CA 1.095 57.288 56.100 0.155 0.000 0.959 130 R CB -0.671 29.620 30.300 -0.015 0.000 0.856 130 R HN 0.159 nan 8.270 nan 0.000 0.437 131 V N 0.643 120.584 119.914 0.045 0.000 2.343 131 V HA -0.232 3.872 4.120 -0.027 0.000 0.247 131 V C 1.912 178.009 176.094 0.005 0.000 1.051 131 V CA 1.923 64.237 62.300 0.024 0.000 1.036 131 V CB -0.421 31.418 31.823 0.027 0.000 0.654 131 V HN 0.367 nan 8.190 nan 0.000 0.451 132 E N -0.934 119.262 120.200 -0.006 0.000 2.051 132 E HA -0.215 4.119 4.350 -0.027 0.000 0.192 132 E C 2.206 178.773 176.600 -0.056 0.000 0.991 132 E CA 1.601 57.971 56.400 -0.050 0.000 0.799 132 E CB -0.282 29.357 29.700 -0.100 0.000 0.748 132 E HN 0.620 nan 8.360 nan 0.000 0.449 133 Y N 0.737 121.028 120.300 -0.015 0.000 2.069 133 Y HA -0.321 4.212 4.550 -0.028 0.000 0.278 133 Y C 2.370 178.199 175.900 -0.117 0.000 1.175 133 Y CA 1.233 59.312 58.100 -0.035 0.000 1.134 133 Y CB -0.945 37.523 38.460 0.014 0.000 0.965 133 Y HN -0.088 nan 8.280 nan 0.000 0.498 134 V N -0.057 119.859 119.914 0.003 0.000 2.233 134 V HA -0.346 3.758 4.120 -0.027 0.000 0.247 134 V C 2.399 178.169 176.094 -0.541 0.000 1.050 134 V CA 2.131 64.259 62.300 -0.287 0.000 1.010 134 V CB -0.794 30.848 31.823 -0.303 0.000 0.637 134 V HN 0.404 nan 8.190 nan 0.000 0.444 135 Q N -0.050 119.551 119.800 -0.332 0.000 2.133 135 Q HA -0.301 4.023 4.340 -0.027 0.000 0.208 135 Q C 2.263 178.247 176.000 -0.026 0.000 0.991 135 Q CA 2.187 57.896 55.803 -0.157 0.000 0.867 135 Q CB -0.487 28.276 28.738 0.042 0.000 0.911 135 Q HN 0.607 nan 8.270 nan 0.000 0.417 136 K N 0.873 121.266 120.400 -0.012 0.000 2.097 136 K HA -0.117 4.187 4.320 -0.027 0.000 0.206 136 K C 2.158 178.812 176.600 0.090 0.000 1.049 136 K CA 1.486 57.808 56.287 0.058 0.000 0.933 136 K CB -0.237 32.291 32.500 0.046 0.000 0.717 136 K HN 0.234 nan 8.250 nan 0.000 0.442 137 S N -0.735 114.970 115.700 0.008 0.000 2.382 137 S HA -0.171 4.283 4.470 -0.027 0.000 0.228 137 S C 1.861 176.581 174.600 0.200 0.000 1.027 137 S CA 0.869 59.103 58.200 0.057 0.000 0.991 137 S CB -0.683 62.458 63.200 -0.099 0.000 0.823 137 S HN 0.304 nan 8.310 nan 0.000 0.469 138 Y N 2.145 122.494 120.300 0.081 0.000 2.224 138 Y HA 0.064 4.602 4.550 -0.020 0.000 0.289 138 Y C 2.717 178.704 175.900 0.145 0.000 1.146 138 Y CA 0.679 58.785 58.100 0.010 0.000 1.182 138 Y CB -1.061 37.241 38.460 -0.264 0.000 0.983 138 Y HN 0.536 nan 8.280 nan 0.000 0.524 139 E N 0.262 120.684 120.200 0.370 0.000 2.072 139 E HA -0.143 4.190 4.350 -0.027 0.000 0.190 139 E C 2.007 178.722 176.600 0.192 0.000 0.982 139 E CA 0.838 57.422 56.400 0.307 0.000 0.803 139 E CB -0.230 29.609 29.700 0.232 0.000 0.755 139 E HN 0.426 nan 8.360 nan 0.000 0.453 140 L N 0.616 121.956 121.223 0.194 0.000 2.046 140 L HA -0.181 4.143 4.340 -0.027 0.000 0.208 140 L C 2.687 179.567 176.870 0.017 0.000 1.077 140 L CA 0.654 55.571 54.840 0.129 0.000 0.747 140 L CB -0.501 41.723 42.059 0.274 0.000 0.896 140 L HN 0.265 nan 8.230 nan 0.000 0.432 141 L N 0.407 121.741 121.223 0.185 0.000 1.994 141 L HA -0.228 4.096 4.340 -0.027 0.000 0.208 141 L C 2.507 179.335 176.870 -0.069 0.000 1.071 141 L CA 1.988 56.851 54.840 0.038 0.000 0.745 141 L CB -0.563 41.606 42.059 0.183 0.000 0.892 141 L HN 0.256 nan 8.230 nan 0.000 0.431 142 E N -0.180 120.051 120.200 0.051 0.000 2.070 142 E HA -0.281 4.053 4.350 -0.027 0.000 0.197 142 E C 1.779 178.370 176.600 -0.015 0.000 1.004 142 E CA 2.064 58.496 56.400 0.054 0.000 0.805 142 E CB -0.328 29.499 29.700 0.211 0.000 0.744 142 E HN 0.595 nan 8.360 nan 0.000 0.451 143 D N -0.972 119.415 120.400 -0.020 0.000 2.219 143 D HA -0.074 4.550 4.640 -0.027 0.000 0.205 143 D C 1.678 177.914 176.300 -0.107 0.000 0.970 143 D CA 1.427 55.396 54.000 -0.051 0.000 0.851 143 D CB -0.344 40.434 40.800 -0.036 0.000 0.943 143 D HN 0.236 nan 8.370 nan 0.000 0.488 144 T N 0.427 114.876 114.554 -0.175 0.000 2.904 144 T HA 0.029 4.362 4.350 -0.027 0.000 0.267 144 T C 1.435 176.021 174.700 -0.191 0.000 1.059 144 T CA 0.213 62.174 62.100 -0.233 0.000 1.137 144 T CB 0.026 68.651 68.868 -0.406 0.000 0.879 144 T HN 0.116 nan 8.240 nan 0.000 0.467 145 L N 3.577 124.687 121.223 -0.188 0.000 2.650 145 L HA 0.098 4.422 4.340 -0.027 0.000 0.239 145 L C 1.879 178.685 176.870 -0.107 0.000 1.412 145 L CA -0.413 54.320 54.840 -0.178 0.000 1.219 145 L CB -0.355 41.576 42.059 -0.213 0.000 1.534 145 L HN 0.186 nan 8.230 nan 0.000 0.430 146 V N -3.383 116.478 119.914 -0.088 0.000 2.343 146 V HA -0.106 3.997 4.120 -0.027 0.000 0.247 146 V C 1.060 177.125 176.094 -0.049 0.000 1.051 146 V CA 1.099 63.364 62.300 -0.059 0.000 1.036 146 V CB -0.234 31.559 31.823 -0.051 0.000 0.654 146 V HN 0.398 nan 8.190 nan 0.000 0.451 147 D N 0.312 120.683 120.400 -0.049 0.000 2.432 147 D HA 0.155 4.779 4.640 -0.027 0.000 0.258 147 D C 0.578 176.832 176.300 -0.077 0.000 1.146 147 D CA -0.004 53.975 54.000 -0.034 0.000 1.015 147 D CB 1.320 42.123 40.800 0.005 0.000 1.107 147 D HN 0.172 nan 8.370 nan 0.000 0.529 148 D N -0.557 119.780 120.400 -0.104 0.000 2.218 148 D HA -0.047 4.577 4.640 -0.027 0.000 0.204 148 D C 0.054 176.004 176.300 -0.583 0.000 0.976 148 D CA 1.225 55.023 54.000 -0.336 0.000 0.853 148 D CB 0.101 40.666 40.800 -0.393 0.000 0.939 148 D HN 0.191 nan 8.370 nan 0.000 0.481 149 F N -1.587 118.422 119.950 0.097 0.000 2.631 149 F HA 0.173 4.689 4.527 -0.018 0.000 0.328 149 F C 1.357 177.140 175.800 -0.029 0.000 1.067 149 F CA -1.172 56.905 58.000 0.129 0.000 0.969 149 F CB 1.209 40.296 39.000 0.144 0.000 1.332 149 F HN -0.348 nan 8.300 nan 0.000 0.490 150 V N -0.566 119.415 119.914 0.113 0.000 2.515 150 V HA 0.015 4.119 4.120 -0.027 0.000 0.250 150 V C 1.126 177.211 176.094 -0.016 0.000 1.058 150 V CA 1.929 64.180 62.300 -0.083 0.000 1.064 150 V CB -0.983 30.778 31.823 -0.103 0.000 0.675 150 V HN 0.765 nan 8.190 nan 0.000 0.461 151 A N -0.885 121.971 122.820 0.061 0.000 2.535 151 A HA 0.779 5.082 4.320 -0.027 0.000 0.273 151 A C 0.875 178.487 177.584 0.046 0.000 1.267 151 A CA 0.552 52.612 52.037 0.037 0.000 0.940 151 A CB -0.298 18.728 19.000 0.043 0.000 1.101 151 A HN 1.486 nan 8.150 nan 0.000 0.521 152 G N -0.284 108.567 108.800 0.085 0.000 2.332 152 G HA2 0.188 4.132 3.960 -0.027 0.000 0.265 152 G HA3 0.188 4.132 3.960 -0.027 0.000 0.265 152 G C -2.543 172.446 174.900 0.149 0.000 1.329 152 G CA 0.182 45.328 45.100 0.076 0.000 0.949 152 G HN -0.141 nan 8.290 nan 0.000 0.476 153 P HA 0.132 nan 4.420 nan 0.000 0.229 153 P C 0.540 178.009 177.300 0.282 0.000 1.160 153 P CA 1.089 64.294 63.100 0.174 0.000 0.777 153 P CB 0.135 31.893 31.700 0.096 0.000 0.814 154 T N 1.485 116.151 114.554 0.187 0.000 2.824 154 T HA 0.344 4.678 4.350 -0.027 0.000 0.280 154 T C 0.149 174.772 174.700 -0.129 0.000 0.995 154 T CA -0.543 61.588 62.100 0.052 0.000 1.009 154 T CB 1.220 70.081 68.868 -0.011 0.000 0.955 154 T HN -0.068 nan 8.240 nan 0.000 0.452 155 M N 4.210 123.386 119.600 -0.707 0.000 2.284 155 M HA 0.120 4.584 4.480 -0.027 0.000 0.351 155 M C 0.215 176.256 176.300 -0.431 0.000 1.443 155 M CA 0.516 55.257 55.300 -0.933 0.000 1.031 155 M CB -0.078 31.800 32.600 -1.204 0.000 1.893 155 M HN 0.912 nan 8.290 nan 0.000 0.456 156 T N 1.750 116.106 114.554 -0.330 0.000 2.773 156 T HA 0.427 4.761 4.350 -0.027 0.000 0.278 156 T C 1.257 175.716 174.700 -0.402 0.000 1.011 156 T CA -0.634 61.319 62.100 -0.244 0.000 1.014 156 T CB 0.708 69.541 68.868 -0.058 0.000 1.293 156 T HN 0.757 nan 8.240 nan 0.000 0.554 157 I N -0.751 119.698 120.570 -0.203 0.000 2.423 157 I HA 0.035 4.189 4.170 -0.027 0.000 0.254 157 I C 2.433 178.551 176.117 0.002 0.000 1.151 157 I CA 1.466 62.687 61.300 -0.132 0.000 1.421 157 I CB -0.906 37.138 38.000 0.073 0.000 1.079 157 I HN 0.662 nan 8.210 nan 0.000 0.431 158 A N 1.472 124.329 122.820 0.061 0.000 2.019 158 A HA -0.205 4.099 4.320 -0.027 0.000 0.219 158 A C 1.964 179.667 177.584 0.198 0.000 1.164 158 A CA 1.957 54.082 52.037 0.147 0.000 0.644 158 A CB -0.676 18.413 19.000 0.148 0.000 0.805 158 A HN 0.572 nan 8.150 nan 0.000 0.449 159 D N -0.826 119.657 120.400 0.138 0.000 2.144 159 D HA -0.083 4.541 4.640 -0.027 0.000 0.200 159 D C 1.636 178.202 176.300 0.443 0.000 0.978 159 D CA 1.001 55.219 54.000 0.365 0.000 0.833 159 D CB -0.269 40.692 40.800 0.269 0.000 0.961 159 D HN 0.664 nan 8.370 nan 0.000 0.470 160 F N 0.797 120.891 119.950 0.241 0.000 2.206 160 F HA -0.132 4.378 4.527 -0.029 0.000 0.298 160 F C 2.892 178.784 175.800 0.153 0.000 1.090 160 F CA 0.162 58.267 58.000 0.176 0.000 1.323 160 F CB -0.070 39.001 39.000 0.118 0.000 1.028 160 F HN -0.107 nan 8.300 nan 0.000 0.492 161 S N -0.385 115.520 115.700 0.342 0.000 2.368 161 S HA -0.194 4.260 4.470 -0.027 0.000 0.225 161 S C 2.139 176.909 174.600 0.283 0.000 1.030 161 S CA 1.458 59.788 58.200 0.217 0.000 0.999 161 S CB -0.659 62.661 63.200 0.200 0.000 0.844 161 S HN 0.418 nan 8.310 nan 0.000 0.459 162 C N 0.570 120.098 119.300 0.380 0.000 2.462 162 C HA 0.088 4.532 4.460 -0.027 0.000 0.278 162 C C 2.453 177.765 174.990 0.537 0.000 1.253 162 C CA 0.628 59.912 59.018 0.443 0.000 1.713 162 C CB -1.288 26.727 27.740 0.458 0.000 2.049 162 C HN 0.689 nan 8.230 nan 0.000 0.477 163 I N 1.930 122.844 120.570 0.574 0.000 2.315 163 I HA -0.141 4.012 4.170 -0.027 0.000 0.248 163 I C 2.718 178.984 176.117 0.248 0.000 1.117 163 I CA 2.019 63.521 61.300 0.336 0.000 1.404 163 I CB -0.452 37.600 38.000 0.087 0.000 1.071 163 I HN 0.422 nan 8.210 nan 0.000 0.419 164 S N -1.143 114.691 115.700 0.224 0.000 2.365 164 S HA -0.251 4.203 4.470 -0.027 0.000 0.225 164 S C 2.038 176.732 174.600 0.158 0.000 1.039 164 S CA 2.136 60.415 58.200 0.131 0.000 1.033 164 S CB -1.378 61.868 63.200 0.078 0.000 0.887 164 S HN 0.501 nan 8.310 nan 0.000 0.447 165 T N 2.664 117.342 114.554 0.206 0.000 2.701 165 T HA 0.133 4.467 4.350 -0.027 0.000 0.263 165 T C 1.819 176.636 174.700 0.195 0.000 1.040 165 T CA 1.262 63.490 62.100 0.213 0.000 1.147 165 T CB -0.363 68.648 68.868 0.237 0.000 0.865 165 T HN 0.255 nan 8.240 nan 0.000 0.426 166 I N 2.454 123.168 120.570 0.240 0.000 2.264 166 I HA -0.145 4.008 4.170 -0.027 0.000 0.248 166 I C 2.736 178.950 176.117 0.162 0.000 1.111 166 I CA 1.583 63.022 61.300 0.232 0.000 1.382 166 I CB -1.335 36.855 38.000 0.317 0.000 1.060 166 I HN 0.349 nan 8.210 nan 0.000 0.418 167 S N -0.580 115.213 115.700 0.155 0.000 2.507 167 S HA -0.062 4.392 4.470 -0.027 0.000 0.235 167 S C 1.888 176.574 174.600 0.143 0.000 0.988 167 S CA 1.184 59.460 58.200 0.126 0.000 0.944 167 S CB -0.158 63.124 63.200 0.137 0.000 0.762 167 S HN 0.369 nan 8.310 nan 0.000 0.526 168 S N 1.125 116.932 115.700 0.178 0.000 2.452 168 S HA 0.312 4.766 4.470 -0.027 0.000 0.225 168 S C 1.549 176.349 174.600 0.332 0.000 1.057 168 S CA 0.316 58.662 58.200 0.243 0.000 0.949 168 S CB -0.391 62.980 63.200 0.286 0.000 0.836 168 S HN 0.453 nan 8.310 nan 0.000 0.518 169 I N 3.292 124.015 120.570 0.255 0.000 2.546 169 I HA -0.080 4.074 4.170 -0.027 0.000 0.255 169 I C 2.142 178.440 176.117 0.301 0.000 1.163 169 I CA 0.947 62.405 61.300 0.264 0.000 1.457 169 I CB -0.239 37.794 38.000 0.055 0.000 1.092 169 I HN 0.344 nan 8.210 nan 0.000 0.434 170 M N -1.520 118.212 119.600 0.221 0.000 2.460 170 M HA 0.104 4.568 4.480 -0.027 0.000 0.263 170 M C 1.921 178.318 176.300 0.162 0.000 1.071 170 M CA 1.571 56.961 55.300 0.150 0.000 1.096 170 M CB -1.216 31.384 32.600 0.000 0.000 1.408 170 M HN 0.153 nan 8.290 nan 0.000 0.463 171 G N 0.570 109.479 108.800 0.180 0.000 2.534 171 G HA2 0.101 4.045 3.960 -0.027 0.000 0.217 171 G HA3 0.101 4.045 3.960 -0.027 0.000 0.217 171 G C 1.205 176.193 174.900 0.146 0.000 1.128 171 G CA 0.812 46.002 45.100 0.149 0.000 0.784 171 G HN 0.404 nan 8.290 nan 0.000 0.542 172 V N -0.600 119.438 119.914 0.206 0.000 2.950 172 V HA 0.182 4.286 4.120 -0.027 0.000 0.231 172 V C 0.669 176.878 176.094 0.192 0.000 1.205 172 V CA 0.146 62.562 62.300 0.193 0.000 1.239 172 V CB 0.692 32.698 31.823 0.305 0.000 1.050 172 V HN -0.028 nan 8.190 nan 0.000 0.498 173 V N 4.245 124.304 119.914 0.242 0.000 2.333 173 V HA 0.345 4.449 4.120 -0.027 0.000 0.274 173 V C -2.375 173.897 176.094 0.297 0.000 1.028 173 V CA -1.797 60.640 62.300 0.228 0.000 0.851 173 V CB 1.015 32.946 31.823 0.180 0.000 1.000 173 V HN 0.360 nan 8.190 nan 0.000 0.456 174 P HA 0.046 nan 4.420 nan 0.000 0.263 174 P C -0.611 176.825 177.300 0.226 0.000 1.195 174 P CA -0.247 62.971 63.100 0.197 0.000 0.762 174 P CB 0.951 32.744 31.700 0.155 0.000 0.799 175 L N 3.486 124.753 121.223 0.073 0.000 2.270 175 L HA 0.286 4.610 4.340 -0.027 0.000 0.286 175 L C 0.383 177.360 176.870 0.179 0.000 1.059 175 L CA -0.493 54.254 54.840 -0.156 0.000 0.839 175 L CB -0.111 41.616 42.059 -0.553 0.000 1.221 175 L HN 0.334 nan 8.230 nan 0.000 0.431 176 E N 2.922 123.297 120.200 0.293 0.000 2.299 176 E HA -0.022 4.312 4.350 -0.027 0.000 0.272 176 E C 0.693 177.470 176.600 0.296 0.000 1.043 176 E CA 0.115 56.675 56.400 0.266 0.000 0.895 176 E CB 0.925 30.762 29.700 0.228 0.000 1.011 176 E HN 0.796 nan 8.360 nan 0.000 0.432 177 Q N 2.621 122.430 119.800 0.014 0.000 2.061 177 Q HA -0.220 4.103 4.340 -0.027 0.000 0.204 177 Q C 1.883 177.847 176.000 -0.060 0.000 0.984 177 Q CA 2.192 57.837 55.803 -0.265 0.000 0.846 177 Q CB -0.008 28.344 28.738 -0.644 0.000 0.902 177 Q HN 0.724 nan 8.270 nan 0.000 0.421 178 S N -0.435 115.238 115.700 -0.045 0.000 2.447 178 S HA -0.092 4.361 4.470 -0.027 0.000 0.233 178 S C 1.530 176.110 174.600 -0.034 0.000 1.006 178 S CA 0.950 59.127 58.200 -0.037 0.000 0.957 178 S CB -0.035 63.146 63.200 -0.032 0.000 0.773 178 S HN 0.292 nan 8.310 nan 0.000 0.507 179 K N -0.024 120.350 120.400 -0.044 0.000 2.361 179 K HA 0.131 4.435 4.320 -0.027 0.000 0.194 179 K C -0.235 176.105 176.600 -0.434 0.000 1.032 179 K CA 0.392 56.540 56.287 -0.232 0.000 1.048 179 K CB 0.148 32.469 32.500 -0.297 0.000 0.842 179 K HN 0.572 nan 8.250 nan 0.000 0.526 180 H N 0.219 119.364 119.070 0.125 0.000 2.471 180 H HA 0.119 4.657 4.556 -0.029 0.000 0.234 180 H C -2.010 173.446 175.328 0.213 0.000 1.388 180 H CA -1.532 54.611 56.048 0.157 0.000 1.198 180 H CB 0.700 30.556 29.762 0.156 0.000 1.714 180 H HN 0.017 nan 8.280 nan 0.000 0.536 181 P HA -0.122 nan 4.420 nan 0.000 0.223 181 P C 1.196 178.601 177.300 0.175 0.000 1.151 181 P CA 0.875 64.076 63.100 0.170 0.000 0.787 181 P CB 0.621 32.364 31.700 0.072 0.000 0.788 182 R N -0.256 120.325 120.500 0.134 0.000 2.062 182 R HA 0.028 4.351 4.340 -0.027 0.000 0.229 182 R C 2.644 179.031 176.300 0.146 0.000 1.128 182 R CA 1.050 57.208 56.100 0.098 0.000 0.960 182 R CB -0.822 29.499 30.300 0.034 0.000 0.855 182 R HN 0.203 nan 8.270 nan 0.000 0.432 183 I N -0.148 120.518 120.570 0.161 0.000 2.163 183 I HA -0.327 3.827 4.170 -0.027 0.000 0.243 183 I C 1.914 178.136 176.117 0.175 0.000 1.085 183 I CA 1.572 62.990 61.300 0.197 0.000 1.347 183 I CB -0.332 37.706 38.000 0.063 0.000 1.044 183 I HN 0.140 nan 8.210 nan 0.000 0.408 184 Y N 0.618 121.010 120.300 0.154 0.000 2.181 184 Y HA -0.243 4.308 4.550 0.001 0.000 0.288 184 Y C 2.626 178.561 175.900 0.058 0.000 1.146 184 Y CA 1.495 59.647 58.100 0.087 0.000 1.164 184 Y CB -0.539 37.952 38.460 0.051 0.000 0.982 184 Y HN 0.131 nan 8.280 nan 0.000 0.515 185 A N -0.673 122.264 122.820 0.195 0.000 1.898 185 A HA -0.242 4.062 4.320 -0.027 0.000 0.216 185 A C 1.964 179.591 177.584 0.071 0.000 1.181 185 A CA 1.492 53.590 52.037 0.101 0.000 0.620 185 A CB -1.427 17.614 19.000 0.069 0.000 0.819 185 A HN 0.743 nan 8.150 nan 0.000 0.442 186 W N 0.874 122.113 121.300 -0.102 0.000 2.335 186 W HA -0.207 4.430 4.660 -0.038 0.000 0.311 186 W C 1.648 178.115 176.519 -0.087 0.000 1.213 186 W CA 1.940 59.199 57.345 -0.144 0.000 1.274 186 W CB -0.404 28.990 29.460 -0.109 0.000 1.148 186 W HN 0.295 nan 8.180 nan 0.000 0.498 187 I N 0.907 121.291 120.570 -0.310 0.000 2.151 187 I HA -0.369 3.784 4.170 -0.027 0.000 0.243 187 I C 2.151 178.036 176.117 -0.388 0.000 1.080 187 I CA 2.023 63.012 61.300 -0.518 0.000 1.339 187 I CB -0.684 37.105 38.000 -0.351 0.000 1.039 187 I HN -0.050 nan 8.210 nan 0.000 0.409 188 D N 0.446 120.728 120.400 -0.197 0.000 2.144 188 D HA -0.126 4.497 4.640 -0.027 0.000 0.199 188 D C 2.322 178.526 176.300 -0.160 0.000 0.984 188 D CA 0.983 54.893 54.000 -0.149 0.000 0.834 188 D CB -0.177 40.592 40.800 -0.051 0.000 0.955 188 D HN 0.279 nan 8.370 nan 0.000 0.465 189 R N 0.241 120.656 120.500 -0.141 0.000 2.097 189 R HA -0.101 4.223 4.340 -0.027 0.000 0.236 189 R C 2.574 178.837 176.300 -0.062 0.000 1.135 189 R CA 0.900 56.965 56.100 -0.058 0.000 0.934 189 R CB -0.603 29.662 30.300 -0.059 0.000 0.846 189 R HN 0.224 nan 8.270 nan 0.000 0.431 190 L N 0.823 121.931 121.223 -0.192 0.000 2.127 190 L HA -0.208 4.116 4.340 -0.027 0.000 0.211 190 L C 2.121 178.708 176.870 -0.472 0.000 1.089 190 L CA 1.469 56.151 54.840 -0.264 0.000 0.757 190 L CB -0.348 41.461 42.059 -0.418 0.000 0.899 190 L HN 0.201 nan 8.230 nan 0.000 0.434 191 K N -0.447 119.585 120.400 -0.613 0.000 2.459 191 K HA -0.072 4.231 4.320 -0.027 0.000 0.193 191 K C 1.936 178.378 176.600 -0.263 0.000 1.030 191 K CA 0.305 56.191 56.287 -0.670 0.000 1.026 191 K CB 0.089 32.278 32.500 -0.518 0.000 0.809 191 K HN 0.411 nan 8.250 nan 0.000 0.504 192 Q N 0.604 120.291 119.800 -0.188 0.000 2.224 192 Q HA -0.011 4.312 4.340 -0.027 0.000 0.203 192 Q C 0.178 176.115 176.000 -0.106 0.000 0.970 192 Q CA 0.440 56.183 55.803 -0.100 0.000 0.865 192 Q CB -0.083 28.625 28.738 -0.050 0.000 0.922 192 Q HN 0.303 nan 8.270 nan 0.000 0.445 193 L N 3.080 124.201 121.223 -0.169 0.000 2.540 193 L HA -0.039 4.285 4.340 -0.027 0.000 0.276 193 L C -1.268 175.425 176.870 -0.294 0.000 1.212 193 L CA -0.960 53.690 54.840 -0.318 0.000 0.893 193 L CB 0.007 41.694 42.059 -0.619 0.000 1.138 193 L HN 0.043 nan 8.230 nan 0.000 0.491 194 P HA -0.168 nan 4.420 nan 0.000 0.226 194 P C 0.540 177.845 177.300 0.009 0.000 1.153 194 P CA 1.302 64.375 63.100 -0.045 0.000 0.777 194 P CB -0.025 31.703 31.700 0.046 0.000 0.794 195 Y N -4.821 115.503 120.300 0.039 0.000 2.467 195 Y HA 0.300 4.835 4.550 -0.024 0.000 0.250 195 Y C 2.193 178.088 175.900 -0.008 0.000 1.155 195 Y CA -1.356 56.743 58.100 -0.001 0.000 1.249 195 Y CB -1.399 37.039 38.460 -0.037 0.000 1.146 195 Y HN -0.252 nan 8.280 nan 0.000 0.524 196 Y N 1.972 122.119 120.300 -0.255 0.000 2.081 196 Y HA -0.259 4.278 4.550 -0.022 0.000 0.280 196 Y C 2.282 178.161 175.900 -0.034 0.000 1.163 196 Y CA 2.403 60.413 58.100 -0.150 0.000 1.135 196 Y CB -0.090 38.261 38.460 -0.182 0.000 0.970 196 Y HN 0.106 nan 8.280 nan 0.000 0.498 197 E N 0.522 120.718 120.200 -0.008 0.000 2.031 197 E HA -0.215 4.119 4.350 -0.027 0.000 0.193 197 E C 2.222 178.769 176.600 -0.088 0.000 0.994 197 E CA 1.717 58.087 56.400 -0.051 0.000 0.800 197 E CB -0.368 29.357 29.700 0.041 0.000 0.752 197 E HN 0.651 nan 8.360 nan 0.000 0.447 198 E N -0.158 120.020 120.200 -0.035 0.000 2.077 198 E HA -0.132 4.202 4.350 -0.027 0.000 0.193 198 E C 1.847 178.443 176.600 -0.007 0.000 0.989 198 E CA 1.022 57.404 56.400 -0.030 0.000 0.800 198 E CB -0.036 29.653 29.700 -0.018 0.000 0.746 198 E HN 0.201 nan 8.360 nan 0.000 0.452 199 A N 0.258 123.066 122.820 -0.020 0.000 2.016 199 A HA -0.082 4.222 4.320 -0.027 0.000 0.217 199 A C 1.727 179.275 177.584 -0.059 0.000 1.162 199 A CA 1.644 53.676 52.037 -0.007 0.000 0.662 199 A CB -0.042 18.949 19.000 -0.015 0.000 0.812 199 A HN 0.206 nan 8.150 nan 0.000 0.450 200 N N -2.989 115.554 118.700 -0.262 0.000 2.496 200 N HA 0.089 4.812 4.740 -0.027 0.000 0.262 200 N C 1.680 176.948 175.510 -0.404 0.000 0.981 200 N CA 0.988 53.800 53.050 -0.396 0.000 0.903 200 N CB -0.590 37.582 38.487 -0.525 0.000 1.737 200 N HN 0.101 nan 8.380 nan 0.000 0.715 201 G N -0.113 108.298 108.800 -0.648 0.000 2.491 201 G HA2 -0.197 3.747 3.960 -0.027 0.000 0.218 201 G HA3 -0.197 3.747 3.960 -0.027 0.000 0.218 201 G C 1.387 176.255 174.900 -0.055 0.000 1.180 201 G CA 1.280 46.213 45.100 -0.278 0.000 0.774 201 G HN 0.433 nan 8.290 nan 0.000 0.562 202 G N 0.714 109.506 108.800 -0.014 0.000 2.440 202 G HA2 0.043 3.987 3.960 -0.027 0.000 0.218 202 G HA3 0.043 3.987 3.960 -0.027 0.000 0.218 202 G C 1.796 176.740 174.900 0.073 0.000 1.154 202 G CA 1.427 46.559 45.100 0.053 0.000 0.767 202 G HN 0.653 nan 8.290 nan 0.000 0.552 203 G N 0.722 109.564 108.800 0.070 0.000 2.418 203 G HA2 0.069 4.013 3.960 -0.027 0.000 0.217 203 G HA3 0.069 4.013 3.960 -0.027 0.000 0.217 203 G C 1.748 176.618 174.900 -0.051 0.000 1.158 203 G CA 1.396 46.449 45.100 -0.078 0.000 0.771 203 G HN 0.593 nan 8.290 nan 0.000 0.545 204 G N 0.335 109.110 108.800 -0.042 0.000 2.414 204 G HA2 -0.149 3.794 3.960 -0.027 0.000 0.215 204 G HA3 -0.149 3.794 3.960 -0.027 0.000 0.215 204 G C 1.854 176.802 174.900 0.080 0.000 1.188 204 G CA 1.765 46.886 45.100 0.035 0.000 0.783 204 G HN 0.354 nan 8.290 nan 0.000 0.537 205 T N 1.272 115.868 114.554 0.070 0.000 2.635 205 T HA -0.141 4.192 4.350 -0.027 0.000 0.267 205 T C 2.012 176.758 174.700 0.076 0.000 1.040 205 T CA 1.661 63.808 62.100 0.078 0.000 1.156 205 T CB -0.357 68.552 68.868 0.069 0.000 0.863 205 T HN 0.184 nan 8.240 nan 0.000 0.430 206 D N 0.696 121.136 120.400 0.066 0.000 2.144 206 D HA -0.033 4.591 4.640 -0.027 0.000 0.199 206 D C 2.041 178.397 176.300 0.092 0.000 0.984 206 D CA 0.507 54.548 54.000 0.070 0.000 0.834 206 D CB -0.446 40.386 40.800 0.053 0.000 0.955 206 D HN 0.180 nan 8.370 nan 0.000 0.465 207 L N 1.038 122.315 121.223 0.089 0.000 2.017 207 L HA -0.011 4.313 4.340 -0.027 0.000 0.208 207 L C 2.208 179.125 176.870 0.079 0.000 1.073 207 L CA 2.054 56.965 54.840 0.119 0.000 0.745 207 L CB -1.024 41.132 42.059 0.162 0.000 0.894 207 L HN 0.048 nan 8.230 nan 0.000 0.432 208 G N -0.476 108.384 108.800 0.099 0.000 2.514 208 G HA2 -0.338 3.606 3.960 -0.027 0.000 0.217 208 G HA3 -0.338 3.606 3.960 -0.027 0.000 0.217 208 G C 1.664 176.565 174.900 0.003 0.000 1.198 208 G CA 1.098 46.234 45.100 0.059 0.000 0.780 208 G HN 0.439 nan 8.290 nan 0.000 0.565 209 K N -0.570 119.857 120.400 0.044 0.000 2.089 209 K HA -0.149 4.154 4.320 -0.027 0.000 0.210 209 K C 2.236 178.847 176.600 0.019 0.000 1.048 209 K CA 1.569 57.877 56.287 0.035 0.000 0.926 209 K CB -0.355 32.182 32.500 0.063 0.000 0.714 209 K HN 0.406 nan 8.250 nan 0.000 0.448 210 F N 1.173 121.066 119.950 -0.095 0.000 2.163 210 F HA -0.174 4.337 4.527 -0.028 0.000 0.297 210 F C 1.969 177.665 175.800 -0.174 0.000 1.094 210 F CA 0.768 58.701 58.000 -0.113 0.000 1.290 210 F CB 0.020 38.960 39.000 -0.099 0.000 1.017 210 F HN -0.272 nan 8.300 nan 0.000 0.483 211 V N 1.219 120.946 119.914 -0.311 0.000 2.255 211 V HA -0.341 3.762 4.120 -0.027 0.000 0.247 211 V C 2.457 178.330 176.094 -0.369 0.000 1.051 211 V CA 2.126 64.132 62.300 -0.490 0.000 1.018 211 V CB -0.845 30.509 31.823 -0.782 0.000 0.641 211 V HN 0.386 nan 8.190 nan 0.000 0.445 212 L N 0.005 121.081 121.223 -0.244 0.000 2.043 212 L HA -0.228 4.096 4.340 -0.027 0.000 0.212 212 L C 2.700 179.465 176.870 -0.174 0.000 1.075 212 L CA 1.738 56.483 54.840 -0.159 0.000 0.752 212 L CB -0.827 41.182 42.059 -0.083 0.000 0.891 212 L HN 0.401 nan 8.230 nan 0.000 0.432 213 A N -0.644 122.046 122.820 -0.217 0.000 1.872 213 A HA -0.155 4.148 4.320 -0.027 0.000 0.214 213 A C 2.363 179.767 177.584 -0.300 0.000 1.187 213 A CA 1.178 53.083 52.037 -0.219 0.000 0.614 213 A CB -0.300 18.596 19.000 -0.172 0.000 0.826 213 A HN 0.131 nan 8.150 nan 0.000 0.442 214 K N 0.136 120.237 120.400 -0.499 0.000 2.063 214 K HA -0.181 4.123 4.320 -0.027 0.000 0.208 214 K C 2.041 178.478 176.600 -0.273 0.000 1.048 214 K CA 1.873 57.885 56.287 -0.459 0.000 0.928 214 K CB -0.324 31.797 32.500 -0.632 0.000 0.713 214 K HN 0.606 nan 8.250 nan 0.000 0.442 215 K N 1.079 121.335 120.400 -0.239 0.000 2.026 215 K HA -0.223 4.081 4.320 -0.027 0.000 0.208 215 K C 2.065 178.596 176.600 -0.115 0.000 1.048 215 K CA 1.945 58.140 56.287 -0.154 0.000 0.929 215 K CB -0.086 32.333 32.500 -0.134 0.000 0.713 215 K HN 0.052 nan 8.250 nan 0.000 0.439 216 E N 1.086 121.217 120.200 -0.114 0.000 2.031 216 E HA -0.255 4.079 4.350 -0.027 0.000 0.193 216 E C 1.861 178.413 176.600 -0.079 0.000 0.994 216 E CA 1.952 58.303 56.400 -0.083 0.000 0.800 216 E CB -0.204 29.452 29.700 -0.074 0.000 0.752 216 E HN 0.398 nan 8.360 nan 0.000 0.447 217 E N -0.213 119.927 120.200 -0.100 0.000 2.086 217 E HA -0.309 4.025 4.350 -0.027 0.000 0.205 217 E C 1.740 178.296 176.600 -0.074 0.000 1.027 217 E CA 1.776 58.123 56.400 -0.089 0.000 0.830 217 E CB -0.196 29.433 29.700 -0.117 0.000 0.751 217 E HN 0.301 nan 8.360 nan 0.000 0.456 218 N N -0.208 118.441 118.700 -0.084 0.000 2.381 218 N HA -0.101 4.623 4.740 -0.027 0.000 0.182 218 N C 1.238 176.723 175.510 -0.042 0.000 1.025 218 N CA 1.075 54.088 53.050 -0.061 0.000 0.888 218 N CB -0.202 38.246 38.487 -0.064 0.000 0.965 218 N HN 0.230 nan 8.380 nan 0.000 0.438 219 A N 0.276 123.069 122.820 -0.045 0.000 2.238 219 A HA 0.038 4.342 4.320 -0.027 0.000 0.208 219 A C 1.981 179.549 177.584 -0.027 0.000 1.177 219 A CA 0.651 52.668 52.037 -0.033 0.000 0.804 219 A CB 0.038 19.017 19.000 -0.035 0.000 0.823 219 A HN 0.159 nan 8.150 nan 0.000 0.482 220 K N -1.147 119.235 120.400 -0.029 0.000 2.190 220 K HA 0.498 4.802 4.320 -0.027 0.000 0.202 220 K C 0.534 177.123 176.600 -0.019 0.000 1.045 220 K CA 0.885 57.158 56.287 -0.024 0.000 0.976 220 K CB 0.241 32.725 32.500 -0.026 0.000 0.849 220 K HN 0.430 nan 8.250 nan 0.000 0.468 221 A N 0.000 122.807 122.820 -0.021 0.000 2.254 221 A HA 0.000 4.304 4.320 -0.027 0.000 0.244 221 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 221 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486