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 3b6o_1_C DATA FIRST_RESID 9 DATA SEQUENCE GHMQTLIFLD LEATGLPSSR PEVTELCLLA VHRRALENTS ISQGHPPPVP DATA SEQUENCE RPPRVVDKLS LCIAPGKACS PGASEITGLS KAELEVQGRQ RFDDNLAILL DATA SEQUENCE RAFLQRQPQP CCLVAHNGDR YDFPLLQTEL ARLSTPSPLD GTFCVDSIAA DATA SEQUENCE LKALEQAXXX XXXXXXKSYS LGSIYTRLYW QAPTDSHTAE GDVLTLLSIC DATA SEQUENCE QWKPQALLQW VDEHARPFST VKPMYG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.893 174.900 -0.011 0.000 0.946 9 G CA 0.000 45.104 45.100 0.007 0.000 0.502 10 H N -0.841 118.169 119.070 -0.099 0.000 3.049 10 H HA 0.293 4.849 4.556 0.000 0.000 0.212 10 H C 1.034 176.278 175.328 -0.140 0.000 0.894 10 H CA -0.177 55.800 56.048 -0.118 0.000 0.968 10 H CB 0.326 30.001 29.762 -0.145 0.000 1.271 10 H HN 0.332 nan 8.280 nan 0.000 0.531 11 M N 2.295 121.860 119.600 -0.058 0.000 2.356 11 M HA 0.003 4.483 4.480 0.000 0.000 0.348 11 M C 0.579 176.801 176.300 -0.130 0.000 1.595 11 M CA 0.491 55.728 55.300 -0.104 0.000 1.095 11 M CB 0.921 33.456 32.600 -0.109 0.000 1.963 11 M HN 0.380 nan 8.290 nan 0.000 0.459 12 Q N 1.440 121.157 119.800 -0.138 0.000 2.250 12 Q HA 0.120 4.460 4.340 0.000 0.000 0.200 12 Q C 0.074 175.870 176.000 -0.341 0.000 0.941 12 Q CA 0.922 56.572 55.803 -0.255 0.000 0.872 12 Q CB 0.366 29.025 28.738 -0.132 0.000 0.965 12 Q HN 0.622 nan 8.270 nan 0.000 0.480 13 T N 1.241 115.703 114.554 -0.153 0.000 2.848 13 T HA 0.557 4.907 4.350 0.000 0.000 0.285 13 T C -0.419 174.241 174.700 -0.068 0.000 0.995 13 T CA -0.493 61.554 62.100 -0.089 0.000 0.970 13 T CB 1.512 70.369 68.868 -0.019 0.000 0.976 13 T HN -0.041 nan 8.240 nan 0.000 0.441 14 L N 3.840 125.017 121.223 -0.077 0.000 2.282 14 L HA 0.582 4.922 4.340 0.000 0.000 0.288 14 L C -0.416 176.340 176.870 -0.191 0.000 1.033 14 L CA -0.838 53.891 54.840 -0.185 0.000 0.807 14 L CB 1.247 43.118 42.059 -0.313 0.000 1.209 14 L HN 0.544 nan 8.230 nan 0.000 0.423 15 I N 3.617 124.087 120.570 -0.167 0.000 2.371 15 I HA 0.242 4.412 4.170 0.000 0.000 0.282 15 I C -0.482 175.603 176.117 -0.054 0.000 1.031 15 I CA -0.409 60.884 61.300 -0.011 0.000 1.180 15 I CB 0.719 38.782 38.000 0.105 0.000 1.336 15 I HN 0.356 nan 8.210 nan 0.000 0.467 16 F N 6.777 126.829 119.950 0.170 0.000 2.504 16 F HA 0.257 4.785 4.527 0.000 0.000 0.369 16 F C 0.199 176.090 175.800 0.151 0.000 1.082 16 F CA -0.029 58.069 58.000 0.165 0.000 1.216 16 F CB 0.556 39.639 39.000 0.139 0.000 1.108 16 F HN 0.298 nan 8.300 nan 0.000 0.554 17 L N 3.828 125.236 121.223 0.309 0.000 2.408 17 L HA 0.610 4.950 4.340 0.000 0.000 0.268 17 L C -1.730 175.258 176.870 0.195 0.000 0.986 17 L CA -0.385 54.593 54.840 0.228 0.000 0.820 17 L CB 1.861 44.067 42.059 0.246 0.000 1.303 17 L HN 0.637 nan 8.230 nan 0.000 0.411 18 D N 3.124 123.615 120.400 0.151 0.000 2.661 18 D HA 0.653 5.294 4.640 0.000 0.000 0.228 18 D C -1.436 174.943 176.300 0.133 0.000 1.183 18 D CA -0.235 53.843 54.000 0.131 0.000 0.844 18 D CB 2.105 42.964 40.800 0.098 0.000 1.555 18 D HN 0.529 nan 8.370 nan 0.000 0.453 19 L N 1.544 122.863 121.223 0.160 0.000 2.341 19 L HA 0.597 4.937 4.340 0.000 0.000 0.267 19 L C -0.089 176.889 176.870 0.180 0.000 1.009 19 L CA -0.993 53.956 54.840 0.182 0.000 0.819 19 L CB 1.877 44.075 42.059 0.230 0.000 1.323 19 L HN 0.292 nan 8.230 nan 0.000 0.425 20 E N 1.228 121.524 120.200 0.159 0.000 2.221 20 E HA 0.833 5.183 4.350 0.000 0.000 0.268 20 E C -0.876 175.829 176.600 0.175 0.000 0.933 20 E CA -0.559 55.931 56.400 0.150 0.000 0.809 20 E CB 2.581 32.343 29.700 0.103 0.000 1.190 20 E HN 0.680 nan 8.360 nan 0.000 0.406 21 A N 0.029 122.957 122.820 0.180 0.000 2.567 21 A HA 0.501 4.821 4.320 0.000 0.000 0.289 21 A C 0.662 178.326 177.584 0.133 0.000 1.177 21 A CA -0.032 52.114 52.037 0.183 0.000 0.694 21 A CB 0.658 19.821 19.000 0.272 0.000 1.292 21 A HN 0.558 nan 8.150 nan 0.000 0.425 22 T N -2.516 112.107 114.554 0.115 0.000 3.035 22 T HA 0.449 4.799 4.350 0.000 0.000 0.268 22 T C 0.996 175.737 174.700 0.069 0.000 1.109 22 T CA 1.443 63.589 62.100 0.076 0.000 1.119 22 T CB -0.202 68.702 68.868 0.060 0.000 0.900 22 T HN 2.221 nan 8.240 nan 0.000 0.503 23 G N 0.208 109.072 108.800 0.107 0.000 2.356 23 G HA2 0.461 4.421 3.960 0.000 0.000 0.281 23 G HA3 0.461 4.421 3.960 0.000 0.000 0.281 23 G C -1.754 173.249 174.900 0.171 0.000 1.246 23 G CA -1.070 44.086 45.100 0.094 0.000 0.889 23 G HN 0.310 nan 8.290 nan 0.000 0.486 24 L N 1.162 122.463 121.223 0.129 0.000 2.421 24 L HA 0.345 4.685 4.340 0.000 0.000 0.263 24 L C -1.273 175.695 176.870 0.163 0.000 1.122 24 L CA -1.743 53.210 54.840 0.187 0.000 0.804 24 L CB 1.789 43.906 42.059 0.095 0.000 1.150 24 L HN 0.300 nan 8.230 nan 0.000 0.457 25 P HA -0.225 nan 4.420 nan 0.000 0.217 25 P C 1.548 178.863 177.300 0.024 0.000 1.151 25 P CA 1.594 64.751 63.100 0.095 0.000 0.849 25 P CB 0.110 31.877 31.700 0.112 0.000 0.787 26 S N -0.947 114.765 115.700 0.021 0.000 2.423 26 S HA -0.110 4.360 4.470 0.000 0.000 0.231 26 S C 1.899 176.462 174.600 -0.061 0.000 1.014 26 S CA 1.342 59.531 58.200 -0.018 0.000 0.965 26 S CB -1.440 61.759 63.200 -0.003 0.000 0.785 26 S HN 0.266 nan 8.310 nan 0.000 0.495 27 S N 1.464 117.132 115.700 -0.053 0.000 2.603 27 S HA 0.168 4.638 4.470 0.000 0.000 0.220 27 S C 0.416 174.914 174.600 -0.171 0.000 0.967 27 S CA -0.472 57.680 58.200 -0.080 0.000 0.920 27 S CB -0.739 62.443 63.200 -0.031 0.000 0.773 27 S HN 0.560 nan 8.310 nan 0.000 0.529 28 R N 0.470 120.806 120.500 -0.273 0.000 2.992 28 R HA -0.090 4.250 4.340 0.000 0.000 0.263 28 R C -2.775 173.330 176.300 -0.324 0.000 0.902 28 R CA 0.575 56.273 56.100 -0.668 0.000 0.667 28 R CB -2.391 27.237 30.300 -1.119 0.000 1.504 28 R HN 0.465 nan 8.270 nan 0.000 0.489 29 P HA 0.174 nan 4.420 nan 0.000 0.276 29 P C -0.316 177.072 177.300 0.147 0.000 1.252 29 P CA -0.018 63.127 63.100 0.075 0.000 0.802 29 P CB 0.882 32.646 31.700 0.106 0.000 1.035 30 E N -0.230 120.035 120.200 0.108 0.000 2.227 30 E HA 0.360 4.711 4.350 0.000 0.000 0.268 30 E C -0.677 175.984 176.600 0.102 0.000 0.907 30 E CA -1.263 55.196 56.400 0.098 0.000 0.786 30 E CB 1.976 31.732 29.700 0.093 0.000 1.191 30 E HN 0.114 nan 8.360 nan 0.000 0.411 31 V N 2.231 122.207 119.914 0.104 0.000 2.572 31 V HA -0.014 4.106 4.120 0.000 0.000 0.291 31 V C 1.252 177.449 176.094 0.170 0.000 1.039 31 V CA 0.811 63.207 62.300 0.161 0.000 1.055 31 V CB 0.861 32.822 31.823 0.230 0.000 0.969 31 V HN 0.976 nan 8.190 nan 0.000 0.482 32 T N 0.473 115.112 114.554 0.141 0.000 2.971 32 T HA 0.304 4.654 4.350 0.000 0.000 0.252 32 T C 0.296 175.050 174.700 0.090 0.000 1.022 32 T CA -0.029 62.135 62.100 0.107 0.000 0.980 32 T CB 0.489 69.408 68.868 0.086 0.000 1.044 32 T HN 0.632 nan 8.240 nan 0.000 0.501 33 E N 0.446 120.708 120.200 0.102 0.000 2.363 33 E HA 0.509 4.860 4.350 0.000 0.000 0.281 33 E C -2.184 174.470 176.600 0.090 0.000 0.953 33 E CA -1.042 55.403 56.400 0.075 0.000 0.778 33 E CB 2.067 31.802 29.700 0.059 0.000 1.220 33 E HN 0.300 nan 8.360 nan 0.000 0.431 34 L N 0.996 122.252 121.223 0.055 0.000 2.434 34 L HA 0.858 5.198 4.340 0.000 0.000 0.260 34 L C -1.500 175.375 176.870 0.008 0.000 0.983 34 L CA -0.856 54.018 54.840 0.056 0.000 0.820 34 L CB 1.680 43.782 42.059 0.072 0.000 1.361 34 L HN 0.577 nan 8.230 nan 0.000 0.410 35 C N 3.204 122.517 119.300 0.021 0.000 2.481 35 C HA 0.853 5.313 4.460 0.000 0.000 0.324 35 C C -1.266 173.732 174.990 0.014 0.000 1.170 35 C CA -0.334 58.681 59.018 -0.004 0.000 1.361 35 C CB 0.903 28.655 27.740 0.021 0.000 1.977 35 C HN 0.852 nan 8.230 nan 0.000 0.459 36 L N 5.679 126.865 121.223 -0.061 0.000 2.313 36 L HA 0.710 5.051 4.340 0.000 0.000 0.283 36 L C -0.470 176.471 176.870 0.118 0.000 1.013 36 L CA -0.235 54.607 54.840 0.004 0.000 0.816 36 L CB 1.613 43.577 42.059 -0.159 0.000 1.236 36 L HN 0.593 nan 8.230 nan 0.000 0.419 37 L N 3.799 125.177 121.223 0.258 0.000 2.388 37 L HA 0.767 5.107 4.340 0.000 0.000 0.267 37 L C -0.274 176.827 176.870 0.386 0.000 0.995 37 L CA -0.399 54.632 54.840 0.319 0.000 0.864 37 L CB 1.186 43.411 42.059 0.276 0.000 1.216 37 L HN 0.657 nan 8.230 nan 0.000 0.430 38 A N 5.025 128.062 122.820 0.360 0.000 2.309 38 A HA 0.709 5.029 4.320 0.000 0.000 0.290 38 A C -0.817 176.896 177.584 0.216 0.000 1.206 38 A CA -0.367 51.818 52.037 0.247 0.000 0.850 38 A CB 0.487 19.566 19.000 0.132 0.000 1.118 38 A HN 0.464 nan 8.150 nan 0.000 0.523 39 V N 4.361 124.412 119.914 0.229 0.000 2.487 39 V HA 0.222 4.342 4.120 0.000 0.000 0.298 39 V C 0.275 176.474 176.094 0.174 0.000 1.028 39 V CA -0.739 61.701 62.300 0.234 0.000 0.860 39 V CB 1.409 33.444 31.823 0.355 0.000 0.991 39 V HN 0.986 nan 8.190 nan 0.000 0.427 40 H N 5.117 124.234 119.070 0.077 0.000 2.815 40 H HA 0.095 4.651 4.556 0.000 0.000 0.350 40 H C 1.507 176.872 175.328 0.063 0.000 1.080 40 H CA 0.492 56.569 56.048 0.049 0.000 1.433 40 H CB 1.057 30.835 29.762 0.027 0.000 1.432 40 H HN 0.792 nan 8.280 nan 0.000 0.592 41 R N 3.362 123.662 120.500 -0.333 0.000 2.139 41 R HA -0.201 4.139 4.340 0.000 0.000 0.243 41 R C 1.863 178.204 176.300 0.069 0.000 1.145 41 R CA 1.688 57.718 56.100 -0.116 0.000 0.976 41 R CB -0.176 30.004 30.300 -0.199 0.000 0.866 41 R HN 0.389 nan 8.270 nan 0.000 0.449 42 R N 0.957 121.619 120.500 0.271 0.000 2.115 42 R HA 0.067 4.407 4.340 0.000 0.000 0.226 42 R C 2.207 178.604 176.300 0.162 0.000 1.100 42 R CA 1.513 57.755 56.100 0.236 0.000 0.980 42 R CB -0.458 30.005 30.300 0.272 0.000 0.875 42 R HN 0.416 nan 8.270 nan 0.000 0.445 43 A N -0.095 122.839 122.820 0.189 0.000 1.968 43 A HA -0.036 4.284 4.320 0.000 0.000 0.217 43 A C 2.069 179.723 177.584 0.117 0.000 1.169 43 A CA 0.932 53.047 52.037 0.130 0.000 0.638 43 A CB -0.395 18.688 19.000 0.139 0.000 0.812 43 A HN 0.331 nan 8.150 nan 0.000 0.446 44 L N -0.709 120.596 121.223 0.136 0.000 2.044 44 L HA -0.166 4.174 4.340 0.000 0.000 0.205 44 L C 2.554 179.481 176.870 0.094 0.000 1.075 44 L CA 1.622 56.541 54.840 0.133 0.000 0.747 44 L CB -0.409 41.752 42.059 0.169 0.000 0.903 44 L HN 0.426 nan 8.230 nan 0.000 0.435 45 E N -0.116 120.133 120.200 0.081 0.000 2.130 45 E HA -0.234 4.116 4.350 0.000 0.000 0.196 45 E C 1.370 177.996 176.600 0.043 0.000 0.998 45 E CA 1.306 57.738 56.400 0.054 0.000 0.806 45 E CB -0.205 29.525 29.700 0.050 0.000 0.738 45 E HN 0.537 nan 8.360 nan 0.000 0.459 46 N N 0.444 119.174 118.700 0.051 0.000 2.434 46 N HA -0.007 4.733 4.740 0.000 0.000 0.196 46 N C -0.485 175.045 175.510 0.033 0.000 1.183 46 N CA -0.103 52.969 53.050 0.037 0.000 0.849 46 N CB 0.377 38.887 38.487 0.037 0.000 0.992 46 N HN -0.007 nan 8.380 nan 0.000 0.460 47 T N 0.607 115.185 114.554 0.039 0.000 2.869 47 T HA 0.142 4.492 4.350 0.000 0.000 0.295 47 T C 0.558 175.271 174.700 0.021 0.000 0.987 47 T CA -0.253 61.867 62.100 0.034 0.000 1.109 47 T CB 1.506 70.403 68.868 0.049 0.000 0.932 47 T HN -0.054 nan 8.240 nan 0.000 0.518 48 S N 1.938 117.646 115.700 0.014 0.000 2.576 48 S HA 0.191 4.661 4.470 0.000 0.000 0.272 48 S C 0.693 175.290 174.600 -0.006 0.000 1.352 48 S CA -0.603 57.598 58.200 0.001 0.000 1.021 48 S CB 0.067 63.266 63.200 -0.002 0.000 0.887 48 S HN 0.495 nan 8.310 nan 0.000 0.542 49 I N 2.312 122.867 120.570 -0.025 0.000 2.494 49 I HA 0.000 4.171 4.170 0.000 0.000 0.289 49 I C 0.639 176.735 176.117 -0.035 0.000 1.106 49 I CA -0.010 61.260 61.300 -0.050 0.000 1.369 49 I CB -0.160 37.802 38.000 -0.063 0.000 1.410 49 I HN 0.416 nan 8.210 nan 0.000 0.523 50 S N 5.966 121.658 115.700 -0.013 0.000 2.737 50 S HA -0.062 4.408 4.470 0.000 0.000 0.315 50 S C -0.033 174.558 174.600 -0.016 0.000 1.236 50 S CA 0.208 58.431 58.200 0.038 0.000 1.093 50 S CB -0.042 63.260 63.200 0.171 0.000 0.832 50 S HN 0.575 nan 8.310 nan 0.000 0.507 51 Q N 1.373 121.137 119.800 -0.060 0.000 2.347 51 Q HA 0.603 4.944 4.340 0.000 0.000 0.271 51 Q C -0.256 175.619 176.000 -0.208 0.000 1.064 51 Q CA -0.165 55.556 55.803 -0.136 0.000 0.800 51 Q CB 1.875 30.556 28.738 -0.095 0.000 1.304 51 Q HN 0.952 nan 8.270 nan 0.000 0.438 52 G N 1.989 110.554 108.800 -0.391 0.000 2.539 52 G HA2 -0.046 3.914 3.960 0.000 0.000 0.686 52 G HA3 -0.046 3.914 3.960 0.000 0.000 0.686 52 G C -1.778 172.731 174.900 -0.651 0.000 1.258 52 G CA -0.954 43.890 45.100 -0.427 0.000 0.846 52 G HN 0.619 nan 8.290 nan 0.000 0.647 53 H N 1.445 120.389 119.070 -0.210 0.000 2.991 53 H HA 0.436 4.992 4.556 0.000 0.000 0.304 53 H C -1.886 173.075 175.328 -0.611 0.000 1.040 53 H CA -0.800 55.031 56.048 -0.361 0.000 1.410 53 H CB 1.568 31.203 29.762 -0.211 0.000 1.529 53 H HN 0.655 nan 8.280 nan 0.000 0.509 54 P HA 0.278 nan 4.420 nan 0.000 0.279 54 P C -2.734 174.335 177.300 -0.384 0.000 1.252 54 P CA -1.636 60.991 63.100 -0.788 0.000 0.811 54 P CB 1.065 32.001 31.700 -1.272 0.000 1.035 55 P HA 0.222 nan 4.420 nan 0.000 0.274 55 P C -2.419 174.897 177.300 0.027 0.000 1.231 55 P CA -1.376 61.669 63.100 -0.092 0.000 0.790 55 P CB -0.711 30.983 31.700 -0.011 0.000 0.951 56 P HA 0.052 nan 4.420 nan 0.000 0.274 56 P C -0.314 176.961 177.300 -0.041 0.000 1.231 56 P CA -0.135 62.959 63.100 -0.010 0.000 0.790 56 P CB 0.387 32.067 31.700 -0.034 0.000 0.951 57 V N 4.454 124.224 119.914 -0.239 0.000 2.450 57 V HA 0.063 4.183 4.120 0.000 0.000 0.281 57 V C -1.349 174.598 176.094 -0.245 0.000 1.019 57 V CA -0.778 61.195 62.300 -0.544 0.000 1.062 57 V CB -0.463 31.061 31.823 -0.498 0.000 0.979 57 V HN 0.633 nan 8.190 nan 0.000 0.477 58 P HA 0.190 nan 4.420 nan 0.000 0.271 58 P C -0.217 177.043 177.300 -0.066 0.000 1.218 58 P CA -0.593 62.469 63.100 -0.063 0.000 0.780 58 P CB 0.771 32.474 31.700 0.004 0.000 0.901 59 R N 2.911 123.388 120.500 -0.038 0.000 2.643 59 R HA 0.230 4.570 4.340 0.000 0.000 0.270 59 R C -1.975 174.314 176.300 -0.019 0.000 1.061 59 R CA -1.231 54.851 56.100 -0.029 0.000 1.107 59 R CB -0.427 29.863 30.300 -0.017 0.000 0.999 59 R HN 0.348 nan 8.270 nan 0.000 0.460 60 P HA 0.061 nan 4.420 nan 0.000 0.269 60 P C -2.446 174.861 177.300 0.012 0.000 1.217 60 P CA -0.766 62.329 63.100 -0.008 0.000 0.783 60 P CB 0.002 31.698 31.700 -0.007 0.000 0.898 61 P HA 0.075 nan 4.420 nan 0.000 0.268 61 P C 0.782 178.104 177.300 0.037 0.000 1.208 61 P CA -0.117 63.008 63.100 0.042 0.000 0.777 61 P CB 0.538 32.279 31.700 0.069 0.000 0.875 62 R N 2.620 123.138 120.500 0.029 0.000 2.073 62 R HA -0.050 4.290 4.340 0.000 0.000 0.234 62 R C 0.027 176.345 176.300 0.030 0.000 1.134 62 R CA 1.521 57.635 56.100 0.024 0.000 0.952 62 R CB -1.007 29.302 30.300 0.015 0.000 0.850 62 R HN 0.309 nan 8.270 nan 0.000 0.433 63 V N 1.725 121.659 119.914 0.033 0.000 2.372 63 V HA 0.317 4.437 4.120 0.000 0.000 0.261 63 V C -0.499 175.631 176.094 0.060 0.000 1.055 63 V CA -0.261 62.060 62.300 0.034 0.000 0.930 63 V CB 0.996 32.829 31.823 0.017 0.000 1.031 63 V HN 0.017 nan 8.190 nan 0.000 0.479 64 V N 3.966 123.918 119.914 0.063 0.000 2.969 64 V HA 0.452 4.572 4.120 0.000 0.000 0.304 64 V C -1.259 174.892 176.094 0.095 0.000 1.192 64 V CA -0.814 61.542 62.300 0.094 0.000 0.962 64 V CB 2.725 34.608 31.823 0.099 0.000 1.045 64 V HN 0.776 nan 8.190 nan 0.000 0.428 65 D N 3.401 123.872 120.400 0.120 0.000 2.217 65 D HA 0.519 5.159 4.640 0.000 0.000 0.243 65 D C -0.449 176.069 176.300 0.362 0.000 1.054 65 D CA -0.197 53.900 54.000 0.161 0.000 0.838 65 D CB 1.940 42.704 40.800 -0.059 0.000 1.162 65 D HN 0.411 nan 8.370 nan 0.000 0.472 66 K N 2.276 122.891 120.400 0.359 0.000 2.427 66 K HA 0.579 4.899 4.320 0.000 0.000 0.252 66 K C -1.742 174.938 176.600 0.134 0.000 0.931 66 K CA -0.876 55.562 56.287 0.253 0.000 0.793 66 K CB 1.665 34.245 32.500 0.133 0.000 1.211 66 K HN 0.249 nan 8.250 nan 0.000 0.426 67 L N 2.464 123.597 121.223 -0.150 0.000 2.406 67 L HA 0.461 4.801 4.340 0.000 0.000 0.272 67 L C -1.497 175.255 176.870 -0.198 0.000 0.980 67 L CA 0.050 54.703 54.840 -0.313 0.000 0.831 67 L CB 1.973 43.519 42.059 -0.856 0.000 1.253 67 L HN 0.541 nan 8.230 nan 0.000 0.406 68 S N 5.615 121.249 115.700 -0.110 0.000 2.561 68 S HA 0.872 5.342 4.470 0.000 0.000 0.303 68 S C -1.263 173.298 174.600 -0.065 0.000 1.110 68 S CA -0.467 57.691 58.200 -0.070 0.000 1.034 68 S CB 0.645 63.827 63.200 -0.030 0.000 1.010 68 S HN 0.593 nan 8.310 nan 0.000 0.482 69 L N 3.542 124.728 121.223 -0.062 0.000 2.431 69 L HA 0.599 4.939 4.340 0.000 0.000 0.266 69 L C -0.842 176.009 176.870 -0.031 0.000 0.978 69 L CA -0.837 53.968 54.840 -0.059 0.000 0.822 69 L CB 2.091 44.090 42.059 -0.099 0.000 1.310 69 L HN 0.570 nan 8.230 nan 0.000 0.409 70 C N 3.230 122.518 119.300 -0.020 0.000 2.365 70 C HA 0.681 5.141 4.460 0.000 0.000 0.351 70 C C 0.139 175.128 174.990 -0.002 0.000 1.240 70 C CA -0.449 58.569 59.018 0.000 0.000 2.062 70 C CB 0.349 28.093 27.740 0.005 0.000 2.387 70 C HN 0.507 nan 8.230 nan 0.000 0.537 71 I N 2.462 123.046 120.570 0.024 0.000 2.499 71 I HA 0.445 4.615 4.170 0.000 0.000 0.288 71 I C 0.295 176.447 176.117 0.058 0.000 1.048 71 I CA -0.241 61.081 61.300 0.036 0.000 1.062 71 I CB 1.417 39.460 38.000 0.072 0.000 1.238 71 I HN 0.719 nan 8.210 nan 0.000 0.426 72 A N 8.423 131.273 122.820 0.049 0.000 2.454 72 A HA 0.577 4.897 4.320 0.000 0.000 0.260 72 A C -2.404 175.224 177.584 0.073 0.000 1.106 72 A CA -1.011 51.057 52.037 0.052 0.000 0.780 72 A CB -0.461 18.562 19.000 0.038 0.000 1.044 72 A HN 0.379 nan 8.150 nan 0.000 0.498 73 P HA 0.278 nan 4.420 nan 0.000 0.281 73 P C 0.793 178.129 177.300 0.061 0.000 1.264 73 P CA -0.128 63.018 63.100 0.077 0.000 0.824 73 P CB 1.323 33.066 31.700 0.072 0.000 1.092 74 G N 0.715 109.552 108.800 0.061 0.000 2.712 74 G HA2 -0.001 3.959 3.960 0.000 0.000 0.212 74 G HA3 -0.001 3.959 3.960 0.000 0.000 0.212 74 G C 0.432 175.354 174.900 0.036 0.000 1.142 74 G CA 0.101 45.230 45.100 0.048 0.000 0.789 74 G HN 0.614 nan 8.290 nan 0.000 0.535 75 K N -0.737 119.685 120.400 0.037 0.000 2.395 75 K HA 0.787 5.107 4.320 0.000 0.000 0.247 75 K C -0.722 175.894 176.600 0.026 0.000 0.973 75 K CA -0.849 55.453 56.287 0.025 0.000 0.828 75 K CB 2.060 34.570 32.500 0.016 0.000 1.272 75 K HN -0.074 nan 8.250 nan 0.000 0.439 76 A N 1.226 124.056 122.820 0.018 0.000 2.407 76 A HA 0.320 4.641 4.320 0.000 0.000 0.248 76 A C -0.030 177.565 177.584 0.019 0.000 1.082 76 A CA -0.649 51.398 52.037 0.017 0.000 0.785 76 A CB 0.026 19.032 19.000 0.011 0.000 1.020 76 A HN 0.803 nan 8.150 nan 0.000 0.489 77 C N 1.853 121.166 119.300 0.022 0.000 2.652 77 C HA 0.438 4.898 4.460 0.000 0.000 0.412 77 C C 1.576 176.573 174.990 0.012 0.000 1.294 77 C CA -0.063 58.968 59.018 0.022 0.000 2.127 77 C CB -0.264 27.490 27.740 0.023 0.000 2.691 77 C HN 1.001 nan 8.230 nan 0.000 0.615 78 S N 2.805 118.511 115.700 0.010 0.000 2.584 78 S HA 0.152 4.622 4.470 0.000 0.000 0.270 78 S C -1.752 172.845 174.600 -0.005 0.000 1.346 78 S CA -0.600 57.600 58.200 0.001 0.000 1.018 78 S CB 0.281 63.481 63.200 0.000 0.000 0.899 78 S HN 0.602 nan 8.310 nan 0.000 0.542 79 P HA -0.016 nan 4.420 nan 0.000 0.215 79 P C 1.701 178.989 177.300 -0.021 0.000 1.157 79 P CA 1.761 64.853 63.100 -0.012 0.000 0.874 79 P CB -0.506 31.187 31.700 -0.012 0.000 0.790 80 G N -0.551 108.233 108.800 -0.027 0.000 2.443 80 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 80 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 80 G C 1.593 176.457 174.900 -0.059 0.000 1.131 80 G CA 0.812 45.885 45.100 -0.045 0.000 0.775 80 G HN 0.338 nan 8.290 nan 0.000 0.547 81 A N 0.780 123.577 122.820 -0.039 0.000 1.872 81 A HA 0.080 4.400 4.320 0.000 0.000 0.214 81 A C 2.666 180.234 177.584 -0.027 0.000 1.187 81 A CA 2.061 54.077 52.037 -0.034 0.000 0.614 81 A CB -0.621 18.379 19.000 0.001 0.000 0.826 81 A HN 0.266 nan 8.150 nan 0.000 0.442 82 S N -0.725 114.966 115.700 -0.014 0.000 2.399 82 S HA -0.150 4.321 4.470 0.000 0.000 0.231 82 S C 1.889 176.479 174.600 -0.016 0.000 1.022 82 S CA 1.400 59.595 58.200 -0.007 0.000 0.983 82 S CB -0.205 62.993 63.200 -0.002 0.000 0.803 82 S HN 0.688 nan 8.310 nan 0.000 0.480 83 E N 0.692 120.875 120.200 -0.029 0.000 2.051 83 E HA -0.140 4.210 4.350 0.000 0.000 0.192 83 E C 2.005 178.579 176.600 -0.042 0.000 0.991 83 E CA 1.435 57.816 56.400 -0.033 0.000 0.799 83 E CB -0.116 29.560 29.700 -0.040 0.000 0.748 83 E HN 0.738 nan 8.360 nan 0.000 0.449 84 I N -1.882 118.640 120.570 -0.080 0.000 2.703 84 I HA -0.027 4.143 4.170 0.000 0.000 0.259 84 I C 2.376 178.481 176.117 -0.019 0.000 1.151 84 I CA 1.273 62.505 61.300 -0.112 0.000 1.470 84 I CB -0.347 37.427 38.000 -0.377 0.000 1.112 84 I HN -0.022 nan 8.210 nan 0.000 0.437 85 T N -1.889 112.659 114.554 -0.010 0.000 3.035 85 T HA 0.296 4.647 4.350 0.000 0.000 0.259 85 T C 1.764 176.482 174.700 0.030 0.000 1.078 85 T CA 0.566 62.688 62.100 0.036 0.000 1.132 85 T CB -0.266 68.623 68.868 0.035 0.000 0.900 85 T HN 0.748 nan 8.240 nan 0.000 0.480 86 G N 1.309 110.118 108.800 0.014 0.000 2.153 86 G HA2 -0.192 3.768 3.960 0.000 0.000 0.252 86 G HA3 -0.192 3.768 3.960 0.000 0.000 0.252 86 G C -0.162 174.747 174.900 0.014 0.000 0.994 86 G CA 0.438 45.545 45.100 0.012 0.000 0.698 86 G HN 0.667 nan 8.290 nan 0.000 0.521 87 L N 0.521 121.755 121.223 0.018 0.000 2.354 87 L HA 0.813 5.153 4.340 0.000 0.000 0.269 87 L C 0.417 177.298 176.870 0.019 0.000 1.005 87 L CA -0.432 54.421 54.840 0.021 0.000 0.819 87 L CB 2.365 44.442 42.059 0.030 0.000 1.311 87 L HN 0.406 nan 8.230 nan 0.000 0.423 88 S N -0.042 115.669 115.700 0.019 0.000 2.595 88 S HA 0.370 4.840 4.470 0.000 0.000 0.281 88 S C 0.275 174.888 174.600 0.021 0.000 1.117 88 S CA -0.913 57.298 58.200 0.018 0.000 0.873 88 S CB 2.307 65.515 63.200 0.012 0.000 1.108 88 S HN 0.686 nan 8.310 nan 0.000 0.477 89 K N 0.810 121.224 120.400 0.023 0.000 2.032 89 K HA -0.121 4.199 4.320 0.000 0.000 0.209 89 K C 2.134 178.746 176.600 0.020 0.000 1.048 89 K CA 1.688 57.990 56.287 0.025 0.000 0.927 89 K CB -0.821 31.694 32.500 0.024 0.000 0.712 89 K HN 0.770 nan 8.250 nan 0.000 0.441 90 A N 0.839 123.668 122.820 0.016 0.000 1.933 90 A HA -0.193 4.127 4.320 0.000 0.000 0.218 90 A C 1.970 179.561 177.584 0.012 0.000 1.175 90 A CA 1.917 53.962 52.037 0.013 0.000 0.628 90 A CB -0.507 18.500 19.000 0.010 0.000 0.814 90 A HN 0.465 nan 8.150 nan 0.000 0.444 91 E N -0.057 120.151 120.200 0.012 0.000 2.107 91 E HA -0.029 4.322 4.350 0.000 0.000 0.191 91 E C 1.808 178.415 176.600 0.013 0.000 0.982 91 E CA 0.818 57.225 56.400 0.011 0.000 0.809 91 E CB -0.327 29.379 29.700 0.011 0.000 0.756 91 E HN 0.600 nan 8.360 nan 0.000 0.459 92 L N 0.231 121.464 121.223 0.016 0.000 2.093 92 L HA -0.112 4.228 4.340 0.000 0.000 0.208 92 L C 2.314 179.194 176.870 0.016 0.000 1.085 92 L CA 1.357 56.207 54.840 0.018 0.000 0.755 92 L CB -0.293 41.781 42.059 0.025 0.000 0.904 92 L HN 0.145 nan 8.230 nan 0.000 0.435 93 E N -0.610 119.600 120.200 0.016 0.000 2.046 93 E HA -0.199 4.151 4.350 0.000 0.000 0.190 93 E C 2.266 178.873 176.600 0.011 0.000 0.982 93 E CA 1.098 57.507 56.400 0.015 0.000 0.800 93 E CB -0.129 29.580 29.700 0.016 0.000 0.756 93 E HN 0.195 nan 8.360 nan 0.000 0.449 94 V N 1.254 121.174 119.914 0.010 0.000 2.626 94 V HA -0.210 3.910 4.120 0.000 0.000 0.252 94 V C 1.382 177.480 176.094 0.007 0.000 1.067 94 V CA 1.648 63.953 62.300 0.008 0.000 1.081 94 V CB -0.154 31.674 31.823 0.007 0.000 0.686 94 V HN 0.251 nan 8.190 nan 0.000 0.468 95 Q N -0.431 119.374 119.800 0.007 0.000 2.222 95 Q HA 0.266 4.606 4.340 0.000 0.000 0.206 95 Q C 1.344 177.346 176.000 0.004 0.000 0.877 95 Q CA 0.485 56.291 55.803 0.005 0.000 0.958 95 Q CB 0.482 29.223 28.738 0.005 0.000 1.075 95 Q HN 0.711 nan 8.270 nan 0.000 0.483 96 G N 1.942 110.746 108.800 0.005 0.000 2.198 96 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 96 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 96 G C -0.062 174.840 174.900 0.003 0.000 1.025 96 G CA -0.141 44.961 45.100 0.004 0.000 0.769 96 G HN 0.106 nan 8.290 nan 0.000 0.507 97 R N 0.263 120.766 120.500 0.005 0.000 2.491 97 R HA 0.327 4.668 4.340 0.000 0.000 0.283 97 R C 0.925 177.229 176.300 0.006 0.000 1.072 97 R CA 0.067 56.169 56.100 0.003 0.000 1.048 97 R CB 0.393 30.698 30.300 0.008 0.000 0.983 97 R HN 0.653 nan 8.270 nan 0.000 0.450 98 Q N 2.080 121.879 119.800 -0.002 0.000 2.212 98 Q HA 0.324 4.664 4.340 0.000 0.000 0.238 98 Q C 0.290 176.297 176.000 0.012 0.000 0.955 98 Q CA -0.815 54.989 55.803 0.002 0.000 0.906 98 Q CB 1.349 30.080 28.738 -0.012 0.000 1.215 98 Q HN 0.194 nan 8.270 nan 0.000 0.478 99 R N 0.362 120.882 120.500 0.033 0.000 2.738 99 R HA 0.135 4.475 4.340 0.000 0.000 0.275 99 R C -0.187 176.165 176.300 0.088 0.000 1.121 99 R CA -0.257 55.889 56.100 0.076 0.000 1.207 99 R CB 0.148 30.499 30.300 0.085 0.000 1.141 99 R HN 0.573 nan 8.270 nan 0.000 0.571 100 F N 2.778 122.737 119.950 0.015 0.000 2.512 100 F HA -0.040 4.487 4.527 0.001 0.000 0.350 100 F C 0.161 175.967 175.800 0.010 0.000 1.212 100 F CA 0.053 58.060 58.000 0.012 0.000 1.099 100 F CB -0.171 38.839 39.000 0.015 0.000 1.238 100 F HN 0.465 nan 8.300 nan 0.000 0.600 101 D N 2.011 122.464 120.400 0.088 0.000 2.727 101 D HA 0.174 4.814 4.640 0.000 0.000 0.264 101 D C 0.440 176.771 176.300 0.051 0.000 1.101 101 D CA -0.626 53.428 54.000 0.091 0.000 1.122 101 D CB 0.324 41.151 40.800 0.044 0.000 1.390 101 D HN 0.146 nan 8.370 nan 0.000 0.606 102 D N -0.724 119.704 120.400 0.045 0.000 2.144 102 D HA -0.165 4.476 4.640 0.000 0.000 0.199 102 D C 1.441 177.743 176.300 0.002 0.000 0.984 102 D CA 1.210 55.229 54.000 0.032 0.000 0.834 102 D CB -0.289 40.528 40.800 0.029 0.000 0.955 102 D HN 0.493 nan 8.370 nan 0.000 0.465 103 N N 0.249 118.941 118.700 -0.013 0.000 2.166 103 N HA -0.152 4.588 4.740 0.000 0.000 0.186 103 N C 1.679 177.153 175.510 -0.060 0.000 1.019 103 N CA 0.509 53.543 53.050 -0.028 0.000 0.856 103 N CB -0.186 38.286 38.487 -0.026 0.000 0.993 103 N HN 0.025 nan 8.380 nan 0.000 0.426 104 L N 0.260 121.417 121.223 -0.109 0.000 2.093 104 L HA 0.152 4.492 4.340 0.000 0.000 0.208 104 L C 2.076 178.851 176.870 -0.159 0.000 1.085 104 L CA 1.734 56.451 54.840 -0.204 0.000 0.755 104 L CB -1.130 40.676 42.059 -0.420 0.000 0.904 104 L HN 0.235 nan 8.230 nan 0.000 0.435 105 A N -0.310 122.464 122.820 -0.077 0.000 1.902 105 A HA -0.163 4.157 4.320 0.000 0.000 0.217 105 A C 2.264 179.847 177.584 -0.002 0.000 1.181 105 A CA 2.008 54.042 52.037 -0.004 0.000 0.623 105 A CB -0.792 18.238 19.000 0.051 0.000 0.818 105 A HN 0.486 nan 8.150 nan 0.000 0.443 106 I N -0.615 119.952 120.570 -0.006 0.000 2.226 106 I HA -0.239 3.931 4.170 0.000 0.000 0.245 106 I C 2.480 178.602 176.117 0.009 0.000 1.100 106 I CA 1.085 62.387 61.300 0.004 0.000 1.374 106 I CB -0.233 37.769 38.000 0.003 0.000 1.057 106 I HN 0.379 nan 8.210 nan 0.000 0.413 107 L N 0.390 121.606 121.223 -0.011 0.000 1.989 107 L HA -0.267 4.073 4.340 0.000 0.000 0.211 107 L C 2.543 179.431 176.870 0.031 0.000 1.071 107 L CA 1.716 56.555 54.840 -0.002 0.000 0.749 107 L CB -0.191 41.837 42.059 -0.052 0.000 0.890 107 L HN 0.228 nan 8.230 nan 0.000 0.431 108 L N -0.736 120.482 121.223 -0.008 0.000 2.046 108 L HA -0.249 4.091 4.340 0.000 0.000 0.208 108 L C 2.783 179.708 176.870 0.092 0.000 1.077 108 L CA 1.201 56.054 54.840 0.022 0.000 0.747 108 L CB -0.540 41.505 42.059 -0.023 0.000 0.896 108 L HN 0.273 nan 8.230 nan 0.000 0.432 109 R N 0.748 121.281 120.500 0.055 0.000 2.073 109 R HA -0.132 4.208 4.340 0.000 0.000 0.234 109 R C 2.193 178.532 176.300 0.065 0.000 1.134 109 R CA 1.848 57.978 56.100 0.050 0.000 0.952 109 R CB -0.786 29.531 30.300 0.029 0.000 0.850 109 R HN 0.306 nan 8.270 nan 0.000 0.433 110 A N -0.458 122.404 122.820 0.071 0.000 1.933 110 A HA -0.126 4.195 4.320 0.000 0.000 0.218 110 A C 2.209 179.848 177.584 0.092 0.000 1.175 110 A CA 1.414 53.491 52.037 0.066 0.000 0.628 110 A CB -0.864 18.171 19.000 0.058 0.000 0.814 110 A HN 0.497 nan 8.150 nan 0.000 0.444 111 F N 0.551 120.498 119.950 -0.006 0.000 2.102 111 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 111 F C 1.897 177.700 175.800 0.005 0.000 1.105 111 F CA 1.790 59.790 58.000 0.000 0.000 1.239 111 F CB -0.213 38.786 39.000 -0.002 0.000 0.991 111 F HN 0.137 nan 8.300 nan 0.000 0.474 112 L N -0.055 121.268 121.223 0.167 0.000 2.083 112 L HA -0.228 4.112 4.340 0.000 0.000 0.209 112 L C 2.534 179.389 176.870 -0.024 0.000 1.083 112 L CA 1.549 56.426 54.840 0.062 0.000 0.752 112 L CB -0.866 41.246 42.059 0.088 0.000 0.899 112 L HN 0.269 nan 8.230 nan 0.000 0.433 113 Q N 0.266 120.058 119.800 -0.013 0.000 2.224 113 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 113 Q C 2.136 178.105 176.000 -0.052 0.000 0.970 113 Q CA 1.048 56.839 55.803 -0.021 0.000 0.865 113 Q CB 0.152 28.887 28.738 -0.005 0.000 0.922 113 Q HN 0.409 nan 8.270 nan 0.000 0.445 114 R N -0.039 120.398 120.500 -0.106 0.000 2.307 114 R HA 0.001 4.341 4.340 0.000 0.000 0.199 114 R C -0.010 176.212 176.300 -0.131 0.000 1.000 114 R CA 0.279 56.300 56.100 -0.131 0.000 1.023 114 R CB 0.327 30.512 30.300 -0.193 0.000 0.908 114 R HN 0.237 nan 8.270 nan 0.000 0.473 115 Q N 1.027 120.754 119.800 -0.122 0.000 2.230 115 Q HA 0.305 4.645 4.340 0.000 0.000 0.253 115 Q C -2.313 173.680 176.000 -0.013 0.000 0.919 115 Q CA -2.749 53.010 55.803 -0.073 0.000 0.908 115 Q CB 1.015 29.705 28.738 -0.079 0.000 1.245 115 Q HN -0.005 nan 8.270 nan 0.000 0.437 116 P HA 0.039 nan 4.420 nan 0.000 0.271 116 P C -0.494 176.824 177.300 0.031 0.000 1.216 116 P CA -0.029 63.099 63.100 0.047 0.000 0.776 116 P CB 0.847 32.616 31.700 0.115 0.000 0.881 117 Q N 2.776 122.595 119.800 0.032 0.000 2.248 117 Q HA 0.465 4.805 4.340 0.000 0.000 0.263 117 Q C -2.057 173.968 176.000 0.042 0.000 1.007 117 Q CA -1.930 53.901 55.803 0.047 0.000 0.877 117 Q CB 0.683 29.457 28.738 0.060 0.000 1.315 117 Q HN 0.413 nan 8.270 nan 0.000 0.454 118 P HA 0.178 nan 4.420 nan 0.000 0.274 118 P C -0.649 176.704 177.300 0.087 0.000 1.246 118 P CA -0.332 62.843 63.100 0.124 0.000 0.795 118 P CB 0.835 32.594 31.700 0.099 0.000 1.006 119 C N 1.633 121.037 119.300 0.173 0.000 2.417 119 C HA 0.543 5.003 4.460 0.000 0.000 0.324 119 C C -0.143 174.945 174.990 0.164 0.000 1.240 119 C CA -0.239 58.845 59.018 0.110 0.000 1.632 119 C CB 0.101 27.887 27.740 0.077 0.000 2.241 119 C HN 0.748 nan 8.230 nan 0.000 0.499 120 C N 7.399 126.742 119.300 0.071 0.000 2.346 120 C HA 0.587 5.047 4.460 0.000 0.000 0.326 120 C C -0.310 174.694 174.990 0.022 0.000 1.224 120 C CA -0.697 58.367 59.018 0.077 0.000 1.408 120 C CB -0.644 27.121 27.740 0.041 0.000 2.089 120 C HN 0.899 nan 8.230 nan 0.000 0.456 121 L N 5.988 127.230 121.223 0.033 0.000 2.416 121 L HA 0.466 4.806 4.340 0.000 0.000 0.272 121 L C -0.201 176.792 176.870 0.204 0.000 1.161 121 L CA -0.038 54.851 54.840 0.081 0.000 0.845 121 L CB 0.830 42.925 42.059 0.058 0.000 1.119 121 L HN 0.384 nan 8.230 nan 0.000 0.464 122 V N 2.753 122.778 119.914 0.185 0.000 2.443 122 V HA 0.745 4.865 4.120 0.000 0.000 0.293 122 V C -0.061 176.233 176.094 0.333 0.000 1.021 122 V CA -0.461 61.982 62.300 0.238 0.000 0.848 122 V CB 1.394 33.177 31.823 -0.066 0.000 0.998 122 V HN 0.869 nan 8.190 nan 0.000 0.424 123 A N 2.767 125.785 122.820 0.329 0.000 2.449 123 A HA 0.721 5.042 4.320 0.000 0.000 0.302 123 A C -1.001 176.633 177.584 0.083 0.000 1.048 123 A CA -0.719 51.395 52.037 0.128 0.000 0.708 123 A CB 1.077 19.970 19.000 -0.178 0.000 1.274 123 A HN 1.004 nan 8.150 nan 0.000 0.410 124 H N 2.007 121.102 119.070 0.041 0.000 2.819 124 H HA 0.249 4.805 4.556 0.000 0.000 0.303 124 H C 0.983 176.298 175.328 -0.021 0.000 1.058 124 H CA 1.728 57.794 56.048 0.030 0.000 1.471 124 H CB 0.065 29.853 29.762 0.043 0.000 1.480 124 H HN 0.841 nan 8.280 nan 0.000 0.517 125 N N 2.659 121.120 118.700 -0.398 0.000 2.747 125 N HA -0.212 4.528 4.740 0.000 0.000 0.249 125 N C 1.127 176.539 175.510 -0.164 0.000 1.107 125 N CA 0.352 53.255 53.050 -0.245 0.000 0.707 125 N CB -0.868 37.506 38.487 -0.189 0.000 1.054 125 N HN 0.926 nan 8.380 nan 0.000 0.555 126 G N 0.320 108.940 108.800 -0.300 0.000 2.440 126 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 126 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 126 G C 1.057 175.683 174.900 -0.457 0.000 1.154 126 G CA 1.358 45.970 45.100 -0.812 0.000 0.767 126 G HN 0.458 nan 8.290 nan 0.000 0.552 127 D N 0.073 120.450 120.400 -0.038 0.000 2.219 127 D HA -0.012 4.628 4.640 0.000 0.000 0.205 127 D C 2.595 178.939 176.300 0.073 0.000 0.970 127 D CA 0.622 54.708 54.000 0.144 0.000 0.851 127 D CB -0.018 40.868 40.800 0.144 0.000 0.943 127 D HN 0.308 nan 8.370 nan 0.000 0.488 128 R N -1.767 118.756 120.500 0.038 0.000 2.254 128 R HA 0.091 4.431 4.340 0.000 0.000 0.193 128 R C 1.151 177.517 176.300 0.109 0.000 0.929 128 R CA 0.137 56.275 56.100 0.064 0.000 1.038 128 R CB 0.604 30.940 30.300 0.061 0.000 1.009 128 R HN 0.240 nan 8.270 nan 0.000 0.512 129 Y N 0.628 120.900 120.300 -0.047 0.000 3.059 129 Y HA 0.115 4.665 4.550 0.000 0.000 0.212 129 Y C 1.580 177.464 175.900 -0.027 0.000 0.947 129 Y CA 0.401 58.487 58.100 -0.023 0.000 1.571 129 Y CB 0.297 38.748 38.460 -0.015 0.000 1.432 129 Y HN -0.223 nan 8.280 nan 0.000 0.450 130 D N 0.453 120.907 120.400 0.089 0.000 2.104 130 D HA -0.180 4.460 4.640 0.000 0.000 0.194 130 D C 2.131 178.495 176.300 0.107 0.000 0.994 130 D CA 1.987 56.008 54.000 0.035 0.000 0.830 130 D CB -0.549 40.204 40.800 -0.080 0.000 0.959 130 D HN 0.388 nan 8.370 nan 0.000 0.452 131 F N 0.487 120.542 119.950 0.176 0.000 2.084 131 F HA -0.056 4.471 4.527 0.000 0.000 0.296 131 F C -0.369 175.433 175.800 0.003 0.000 1.111 131 F CA 0.252 58.376 58.000 0.207 0.000 1.224 131 F CB -1.491 37.591 39.000 0.136 0.000 0.991 131 F HN 0.051 nan 8.300 nan 0.000 0.471 132 P HA -0.176 nan 4.420 nan 0.000 0.217 132 P C 1.905 179.143 177.300 -0.103 0.000 1.150 132 P CA 1.284 64.355 63.100 -0.049 0.000 0.832 132 P CB 0.002 31.669 31.700 -0.055 0.000 0.787 133 L N -1.203 119.941 121.223 -0.131 0.000 2.027 133 L HA -0.143 4.197 4.340 0.000 0.000 0.206 133 L C 2.170 178.960 176.870 -0.134 0.000 1.074 133 L CA 1.317 56.037 54.840 -0.201 0.000 0.745 133 L CB -0.757 41.113 42.059 -0.314 0.000 0.898 133 L HN -0.020 nan 8.230 nan 0.000 0.433 134 L N -0.059 121.185 121.223 0.034 0.000 2.083 134 L HA -0.250 4.090 4.340 0.000 0.000 0.209 134 L C 2.428 179.358 176.870 0.099 0.000 1.083 134 L CA 1.725 56.630 54.840 0.108 0.000 0.752 134 L CB -0.638 41.620 42.059 0.331 0.000 0.899 134 L HN 0.288 nan 8.230 nan 0.000 0.433 135 Q N -1.290 118.597 119.800 0.144 0.000 2.079 135 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 135 Q C 2.064 177.997 176.000 -0.111 0.000 0.974 135 Q CA 2.383 58.215 55.803 0.047 0.000 0.840 135 Q CB -0.299 28.369 28.738 -0.118 0.000 0.898 135 Q HN 0.490 nan 8.270 nan 0.000 0.430 136 T N 0.887 115.305 114.554 -0.225 0.000 2.746 136 T HA -0.123 4.228 4.350 0.000 0.000 0.267 136 T C 1.372 175.855 174.700 -0.362 0.000 1.039 136 T CA 1.352 63.230 62.100 -0.370 0.000 1.142 136 T CB -0.162 68.315 68.868 -0.651 0.000 0.866 136 T HN 0.320 nan 8.240 nan 0.000 0.444 137 E N 1.019 120.962 120.200 -0.429 0.000 2.077 137 E HA -0.021 4.329 4.350 0.000 0.000 0.193 137 E C 2.316 178.621 176.600 -0.491 0.000 0.989 137 E CA 0.812 56.813 56.400 -0.665 0.000 0.800 137 E CB -0.365 28.520 29.700 -1.357 0.000 0.746 137 E HN 0.469 nan 8.360 nan 0.000 0.452 138 L N 0.361 121.422 121.223 -0.271 0.000 2.141 138 L HA -0.077 4.263 4.340 0.000 0.000 0.209 138 L C 2.435 179.293 176.870 -0.020 0.000 1.094 138 L CA 0.845 55.670 54.840 -0.025 0.000 0.763 138 L CB -0.406 41.701 42.059 0.080 0.000 0.908 138 L HN 0.033 nan 8.230 nan 0.000 0.437 139 A N -0.123 122.655 122.820 -0.070 0.000 2.121 139 A HA -0.124 4.197 4.320 0.000 0.000 0.218 139 A C 2.313 179.867 177.584 -0.049 0.000 1.154 139 A CA 0.904 52.908 52.037 -0.056 0.000 0.679 139 A CB -0.374 18.574 19.000 -0.085 0.000 0.795 139 A HN 0.320 nan 8.150 nan 0.000 0.458 140 R N -0.689 119.773 120.500 -0.063 0.000 2.193 140 R HA 0.135 4.475 4.340 0.000 0.000 0.213 140 R C -0.010 176.296 176.300 0.010 0.000 1.055 140 R CA 0.143 56.224 56.100 -0.031 0.000 0.995 140 R CB -0.301 29.974 30.300 -0.042 0.000 0.893 140 R HN 0.438 nan 8.270 nan 0.000 0.459 141 L N 0.278 121.519 121.223 0.029 0.000 2.439 141 L HA 0.087 4.427 4.340 0.000 0.000 0.261 141 L C 1.571 178.463 176.870 0.037 0.000 1.153 141 L CA -0.223 54.650 54.840 0.056 0.000 0.808 141 L CB 1.319 43.437 42.059 0.098 0.000 1.126 141 L HN 0.048 nan 8.230 nan 0.000 0.460 142 S N -1.860 113.862 115.700 0.036 0.000 2.486 142 S HA -0.013 4.457 4.470 0.000 0.000 0.220 142 S C 0.872 175.486 174.600 0.024 0.000 1.011 142 S CA 0.086 58.301 58.200 0.025 0.000 0.921 142 S CB -0.439 62.774 63.200 0.022 0.000 0.785 142 S HN 0.799 nan 8.310 nan 0.000 0.517 143 T N 1.601 116.174 114.554 0.031 0.000 2.898 143 T HA 0.485 4.835 4.350 0.000 0.000 0.301 143 T C -2.785 171.932 174.700 0.028 0.000 1.049 143 T CA -1.573 60.544 62.100 0.027 0.000 1.095 143 T CB -0.197 68.689 68.868 0.031 0.000 0.976 143 T HN 0.005 nan 8.240 nan 0.000 0.539 144 P HA 0.160 nan 4.420 nan 0.000 0.267 144 P C -0.056 177.261 177.300 0.028 0.000 1.200 144 P CA -0.251 62.861 63.100 0.020 0.000 0.772 144 P CB 0.302 32.009 31.700 0.012 0.000 0.855 145 S N 3.392 119.111 115.700 0.032 0.000 2.544 145 S HA 0.070 4.540 4.470 0.000 0.000 0.290 145 S C -1.054 173.562 174.600 0.026 0.000 1.276 145 S CA -0.998 57.229 58.200 0.045 0.000 1.075 145 S CB -0.241 62.997 63.200 0.064 0.000 0.849 145 S HN 0.312 nan 8.310 nan 0.000 0.494 146 P HA -0.022 nan 4.420 nan 0.000 0.226 146 P C 0.813 178.094 177.300 -0.032 0.000 1.153 146 P CA 0.829 63.931 63.100 0.005 0.000 0.777 146 P CB 0.077 31.786 31.700 0.015 0.000 0.794 147 L N -0.633 120.551 121.223 -0.064 0.000 2.628 147 L HA 0.187 4.527 4.340 0.000 0.000 0.229 147 L C 0.757 177.587 176.870 -0.067 0.000 1.137 147 L CA -0.121 54.622 54.840 -0.160 0.000 0.909 147 L CB -0.360 41.407 42.059 -0.486 0.000 1.137 147 L HN -0.138 nan 8.230 nan 0.000 0.470 148 D N 0.576 120.962 120.400 -0.024 0.000 2.390 148 D HA 0.198 4.839 4.640 0.000 0.000 0.249 148 D C 1.068 177.322 176.300 -0.077 0.000 1.144 148 D CA 1.324 55.302 54.000 -0.036 0.000 0.880 148 D CB 1.565 42.353 40.800 -0.020 0.000 1.182 148 D HN 0.316 nan 8.370 nan 0.000 0.451 149 G N 2.456 111.171 108.800 -0.141 0.000 2.234 149 G HA2 -0.263 3.698 3.960 0.000 0.000 0.235 149 G HA3 -0.263 3.698 3.960 0.000 0.000 0.235 149 G C 0.619 175.375 174.900 -0.240 0.000 0.997 149 G CA 0.504 45.505 45.100 -0.166 0.000 0.623 149 G HN 0.694 nan 8.290 nan 0.000 0.514 150 T N -0.732 113.694 114.554 -0.214 0.000 2.922 150 T HA 0.743 5.093 4.350 0.000 0.000 0.285 150 T C 0.098 174.617 174.700 -0.303 0.000 1.005 150 T CA -0.587 61.423 62.100 -0.150 0.000 1.061 150 T CB 1.791 70.598 68.868 -0.102 0.000 1.007 150 T HN 0.317 nan 8.240 nan 0.000 0.502 151 F N 0.385 120.319 119.950 -0.027 0.000 2.518 151 F HA 0.745 5.272 4.527 0.000 0.000 0.338 151 F C 0.791 176.549 175.800 -0.071 0.000 1.065 151 F CA -0.811 57.171 58.000 -0.030 0.000 1.012 151 F CB 1.551 40.529 39.000 -0.036 0.000 1.297 151 F HN 1.130 nan 8.300 nan 0.000 0.489 152 C N -0.289 119.068 119.300 0.095 0.000 3.239 152 C HA 0.945 5.405 4.460 0.000 0.000 0.317 152 C C -1.389 173.627 174.990 0.043 0.000 1.310 152 C CA -1.033 57.907 59.018 -0.131 0.000 1.371 152 C CB 1.102 28.404 27.740 -0.730 0.000 1.714 152 C HN 0.719 nan 8.230 nan 0.000 0.473 153 V N 1.493 121.555 119.914 0.246 0.000 2.969 153 V HA 0.480 4.600 4.120 0.000 0.000 0.304 153 V C -1.509 174.948 176.094 0.605 0.000 1.192 153 V CA 0.121 62.678 62.300 0.429 0.000 0.962 153 V CB 1.957 34.022 31.823 0.404 0.000 1.045 153 V HN 1.059 nan 8.190 nan 0.000 0.428 154 D N 2.232 122.936 120.400 0.507 0.000 2.280 154 D HA 0.239 4.879 4.640 0.000 0.000 0.243 154 D C 1.207 177.624 176.300 0.195 0.000 1.129 154 D CA 0.426 54.606 54.000 0.301 0.000 0.848 154 D CB 2.096 43.010 40.800 0.191 0.000 1.107 154 D HN 0.632 nan 8.370 nan 0.000 0.471 155 S N 3.500 119.286 115.700 0.143 0.000 2.447 155 S HA -0.105 4.365 4.470 0.000 0.000 0.233 155 S C 2.111 176.700 174.600 -0.018 0.000 1.006 155 S CA 0.279 58.536 58.200 0.096 0.000 0.957 155 S CB -0.207 63.129 63.200 0.226 0.000 0.773 155 S HN 0.622 nan 8.310 nan 0.000 0.507 156 I N 2.217 122.746 120.570 -0.068 0.000 2.179 156 I HA -0.153 4.017 4.170 0.000 0.000 0.242 156 I C 3.103 179.084 176.117 -0.227 0.000 1.088 156 I CA 1.198 62.411 61.300 -0.146 0.000 1.357 156 I CB -0.752 37.102 38.000 -0.243 0.000 1.051 156 I HN 0.421 nan 8.210 nan 0.000 0.409 157 A N 0.876 123.589 122.820 -0.178 0.000 1.908 157 A HA -0.196 4.124 4.320 0.000 0.000 0.218 157 A C 2.558 179.809 177.584 -0.555 0.000 1.181 157 A CA 1.976 53.904 52.037 -0.181 0.000 0.627 157 A CB -0.851 18.211 19.000 0.104 0.000 0.818 157 A HN 0.446 nan 8.150 nan 0.000 0.445 158 A N -0.360 121.895 122.820 -0.941 0.000 1.865 158 A HA -0.074 4.246 4.320 0.000 0.000 0.217 158 A C 2.059 179.194 177.584 -0.748 0.000 1.191 158 A CA 1.726 52.820 52.037 -1.571 0.000 0.623 158 A CB -0.578 17.855 19.000 -0.945 0.000 0.826 158 A HN 0.389 nan 8.150 nan 0.000 0.444 159 L N -0.291 120.740 121.223 -0.320 0.000 2.083 159 L HA -0.139 4.201 4.340 0.000 0.000 0.209 159 L C 2.353 179.190 176.870 -0.055 0.000 1.083 159 L CA 2.003 56.804 54.840 -0.065 0.000 0.752 159 L CB -1.278 40.828 42.059 0.078 0.000 0.899 159 L HN 0.460 nan 8.230 nan 0.000 0.433 160 K N -0.513 119.780 120.400 -0.178 0.000 2.097 160 K HA -0.121 4.199 4.320 0.000 0.000 0.206 160 K C 2.088 178.628 176.600 -0.099 0.000 1.049 160 K CA 1.384 57.575 56.287 -0.161 0.000 0.933 160 K CB -0.055 32.256 32.500 -0.316 0.000 0.717 160 K HN 0.277 nan 8.250 nan 0.000 0.442 161 A N 0.992 123.695 122.820 -0.195 0.000 1.930 161 A HA -0.041 4.279 4.320 0.000 0.000 0.215 161 A C 2.036 179.588 177.584 -0.054 0.000 1.176 161 A CA 0.920 52.891 52.037 -0.110 0.000 0.632 161 A CB -0.351 18.569 19.000 -0.133 0.000 0.819 161 A HN 0.114 nan 8.150 nan 0.000 0.445 162 L N -0.978 120.182 121.223 -0.105 0.000 2.044 162 L HA -0.120 4.220 4.340 0.000 0.000 0.205 162 L C 2.637 179.580 176.870 0.122 0.000 1.075 162 L CA 1.592 56.440 54.840 0.012 0.000 0.747 162 L CB -0.535 41.535 42.059 0.018 0.000 0.903 162 L HN 0.558 nan 8.230 nan 0.000 0.435 163 E N 0.731 121.034 120.200 0.172 0.000 2.058 163 E HA -0.240 4.110 4.350 0.000 0.000 0.194 163 E C 1.042 177.724 176.600 0.137 0.000 0.997 163 E CA 1.134 57.658 56.400 0.207 0.000 0.801 163 E CB 0.118 29.925 29.700 0.178 0.000 0.746 163 E HN 0.505 nan 8.360 nan 0.000 0.450 164 Q N 0.278 120.136 119.800 0.097 0.000 2.894 164 Q HA 0.365 4.705 4.340 0.000 0.000 0.358 164 Q C -0.723 175.319 176.000 0.072 0.000 1.155 164 Q CA -0.465 55.385 55.803 0.079 0.000 0.960 164 Q CB 1.225 30.003 28.738 0.067 0.000 1.428 164 Q HN 0.165 nan 8.270 nan 0.000 0.437 176 S N 0.821 116.398 115.700 -0.205 0.000 2.531 176 S HA 0.221 4.691 4.470 0.000 0.000 0.279 176 S C 0.033 174.483 174.600 -0.251 0.000 1.305 176 S CA -0.086 58.037 58.200 -0.128 0.000 1.058 176 S CB 0.090 63.248 63.200 -0.071 0.000 0.899 176 S HN 0.223 nan 8.310 nan 0.000 0.493 177 Y N 2.987 123.307 120.300 0.033 0.000 2.720 177 Y HA 0.218 4.768 4.550 0.000 0.000 0.277 177 Y C 1.321 177.317 175.900 0.159 0.000 1.144 177 Y CA -0.426 57.714 58.100 0.066 0.000 1.221 177 Y CB 0.092 38.573 38.460 0.035 0.000 1.163 177 Y HN 0.725 nan 8.280 nan 0.000 0.537 178 S N -0.577 115.246 115.700 0.205 0.000 2.579 178 S HA -0.024 4.446 4.470 0.000 0.000 0.275 178 S C 1.280 175.917 174.600 0.060 0.000 1.345 178 S CA -0.584 57.736 58.200 0.201 0.000 1.031 178 S CB 1.053 64.305 63.200 0.087 0.000 0.892 178 S HN 0.464 nan 8.310 nan 0.000 0.529 179 L N 3.362 124.438 121.223 -0.245 0.000 2.042 179 L HA 0.093 4.434 4.340 0.000 0.000 0.210 179 L C 2.416 179.181 176.870 -0.176 0.000 1.076 179 L CA 2.543 57.084 54.840 -0.498 0.000 0.749 179 L CB -1.384 40.255 42.059 -0.700 0.000 0.893 179 L HN 0.994 nan 8.230 nan 0.000 0.432 180 G N -2.176 106.542 108.800 -0.137 0.000 2.418 180 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 180 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 180 G C 1.721 176.631 174.900 0.016 0.000 1.158 180 G CA 0.855 45.916 45.100 -0.066 0.000 0.771 180 G HN 0.445 nan 8.290 nan 0.000 0.545 181 S N -0.005 115.689 115.700 -0.009 0.000 2.368 181 S HA -0.017 4.453 4.470 0.000 0.000 0.224 181 S C 2.404 176.980 174.600 -0.040 0.000 1.029 181 S CA 0.862 59.046 58.200 -0.027 0.000 0.988 181 S CB -0.240 62.926 63.200 -0.056 0.000 0.838 181 S HN 0.375 nan 8.310 nan 0.000 0.462 182 I N -0.039 120.516 120.570 -0.025 0.000 2.179 182 I HA -0.165 4.005 4.170 0.000 0.000 0.242 182 I C 2.197 178.298 176.117 -0.027 0.000 1.088 182 I CA 1.606 62.876 61.300 -0.050 0.000 1.357 182 I CB -0.526 37.483 38.000 0.015 0.000 1.051 182 I HN 0.371 nan 8.210 nan 0.000 0.409 183 Y N 1.941 122.210 120.300 -0.051 0.000 2.128 183 Y HA -0.353 4.197 4.550 0.000 0.000 0.284 183 Y C 2.965 178.913 175.900 0.079 0.000 1.154 183 Y CA 2.447 60.576 58.100 0.049 0.000 1.149 183 Y CB -0.430 38.061 38.460 0.051 0.000 0.976 183 Y HN 0.312 nan 8.280 nan 0.000 0.505 184 T N -1.824 112.853 114.554 0.204 0.000 2.867 184 T HA -0.127 4.223 4.350 0.000 0.000 0.268 184 T C 1.964 176.697 174.700 0.056 0.000 1.057 184 T CA 1.226 63.410 62.100 0.139 0.000 1.136 184 T CB -0.394 68.534 68.868 0.100 0.000 0.874 184 T HN 0.326 nan 8.240 nan 0.000 0.466 185 R N 0.522 121.002 120.500 -0.033 0.000 2.096 185 R HA 0.117 4.458 4.340 0.000 0.000 0.235 185 R C 2.494 178.764 176.300 -0.050 0.000 1.127 185 R CA 1.327 57.387 56.100 -0.067 0.000 0.968 185 R CB -0.483 29.727 30.300 -0.150 0.000 0.861 185 R HN 0.441 nan 8.270 nan 0.000 0.440 186 L N -1.616 119.436 121.223 -0.285 0.000 2.127 186 L HA -0.076 4.264 4.340 0.000 0.000 0.203 186 L C 1.393 177.888 176.870 -0.625 0.000 1.080 186 L CA 1.183 55.651 54.840 -0.619 0.000 0.768 186 L CB -0.121 41.286 42.059 -1.088 0.000 0.924 186 L HN 0.196 nan 8.230 nan 0.000 0.444 187 Y N -3.419 116.769 120.300 -0.188 0.000 2.445 187 Y HA 0.020 4.570 4.550 0.001 0.000 0.247 187 Y C 0.075 175.994 175.900 0.032 0.000 1.129 187 Y CA -0.674 57.285 58.100 -0.235 0.000 1.251 187 Y CB 0.592 38.737 38.460 -0.524 0.000 1.176 187 Y HN 0.038 nan 8.280 nan 0.000 0.522 188 W N 1.260 122.537 121.300 -0.039 0.000 3.834 188 W HA -0.237 4.423 4.660 0.000 0.000 0.320 188 W C -0.552 175.985 176.519 0.031 0.000 1.201 188 W CA -0.083 57.257 57.345 -0.009 0.000 0.701 188 W CB -2.446 27.008 29.460 -0.010 0.000 2.264 188 W HN 0.185 nan 8.180 nan 0.000 1.413 189 Q N -0.668 119.289 119.800 0.262 0.000 2.389 189 Q HA 0.765 5.105 4.340 0.000 0.000 0.277 189 Q C 0.091 176.266 176.000 0.292 0.000 1.082 189 Q CA -0.503 55.438 55.803 0.229 0.000 0.810 189 Q CB 2.304 31.173 28.738 0.217 0.000 1.374 189 Q HN 0.052 nan 8.270 nan 0.000 0.422 190 A N 2.806 125.741 122.820 0.191 0.000 2.425 190 A HA 0.450 4.770 4.320 0.000 0.000 0.249 190 A C -2.085 175.555 177.584 0.092 0.000 1.084 190 A CA -0.849 51.269 52.037 0.134 0.000 0.781 190 A CB -0.385 18.643 19.000 0.048 0.000 1.019 190 A HN 0.411 nan 8.150 nan 0.000 0.490 191 P HA 0.240 nan 4.420 nan 0.000 0.272 191 P C -0.005 177.128 177.300 -0.278 0.000 1.223 191 P CA 0.049 62.817 63.100 -0.553 0.000 0.784 191 P CB 0.661 31.906 31.700 -0.758 0.000 0.923 192 T N -2.825 111.569 114.554 -0.266 0.000 2.943 192 T HA 0.280 4.630 4.350 0.000 0.000 0.284 192 T C -0.033 174.573 174.700 -0.157 0.000 1.015 192 T CA -0.637 61.371 62.100 -0.152 0.000 1.042 192 T CB 0.180 68.990 68.868 -0.096 0.000 1.055 192 T HN 0.477 nan 8.240 nan 0.000 0.500 193 D N 0.460 120.799 120.400 -0.103 0.000 2.708 193 D HA -0.138 4.502 4.640 0.000 0.000 0.236 193 D C -0.278 175.955 176.300 -0.112 0.000 1.146 193 D CA 0.665 54.615 54.000 -0.083 0.000 0.662 193 D CB -1.646 39.113 40.800 -0.069 0.000 1.059 193 D HN 0.601 nan 8.370 nan 0.000 0.428 194 S N -0.286 115.328 115.700 -0.143 0.000 2.568 194 S HA 0.011 4.481 4.470 0.000 0.000 0.282 194 S C 0.994 175.504 174.600 -0.149 0.000 1.338 194 S CA -0.073 57.977 58.200 -0.251 0.000 1.045 194 S CB 0.561 63.581 63.200 -0.301 0.000 0.873 194 S HN 0.344 nan 8.310 nan 0.000 0.516 195 H N -1.120 117.913 119.070 -0.062 0.000 2.899 195 H HA -0.144 4.412 4.556 0.000 0.000 0.282 195 H C 0.448 175.761 175.328 -0.026 0.000 1.198 195 H CA 1.182 57.204 56.048 -0.043 0.000 1.140 195 H CB -2.563 27.175 29.762 -0.040 0.000 1.317 195 H HN 0.748 nan 8.280 nan 0.000 0.375 196 T N -3.961 110.607 114.554 0.024 0.000 2.856 196 T HA 0.782 5.133 4.350 0.000 0.000 0.283 196 T C 1.332 176.036 174.700 0.008 0.000 1.008 196 T CA -0.245 61.867 62.100 0.021 0.000 0.997 196 T CB 2.538 71.407 68.868 0.002 0.000 0.992 196 T HN 0.208 nan 8.240 nan 0.000 0.454 197 A N 1.489 124.325 122.820 0.027 0.000 1.883 197 A HA -0.077 4.243 4.320 0.000 0.000 0.217 197 A C 2.190 179.785 177.584 0.019 0.000 1.186 197 A CA 1.945 54.002 52.037 0.034 0.000 0.624 197 A CB -1.062 17.965 19.000 0.046 0.000 0.822 197 A HN 1.024 nan 8.150 nan 0.000 0.444 198 E N -0.745 119.459 120.200 0.007 0.000 2.072 198 E HA -0.084 4.266 4.350 0.000 0.000 0.191 198 E C 2.104 178.691 176.600 -0.022 0.000 0.985 198 E CA 0.938 57.338 56.400 -0.000 0.000 0.801 198 E CB -0.438 29.260 29.700 -0.003 0.000 0.750 198 E HN 0.507 nan 8.360 nan 0.000 0.452 199 G N 0.907 109.683 108.800 -0.040 0.000 2.446 199 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 199 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 199 G C 1.156 175.990 174.900 -0.110 0.000 1.168 199 G CA 1.192 46.245 45.100 -0.078 0.000 0.771 199 G HN 0.256 nan 8.290 nan 0.000 0.551 200 D N -0.074 120.268 120.400 -0.097 0.000 2.178 200 D HA -0.041 4.599 4.640 0.000 0.000 0.202 200 D C 2.713 178.979 176.300 -0.057 0.000 0.974 200 D CA 0.342 54.274 54.000 -0.113 0.000 0.841 200 D CB -0.322 40.421 40.800 -0.095 0.000 0.953 200 D HN 0.199 nan 8.370 nan 0.000 0.478 201 V N 0.850 120.759 119.914 -0.007 0.000 2.343 201 V HA -0.194 3.926 4.120 0.000 0.000 0.247 201 V C 2.538 178.613 176.094 -0.031 0.000 1.051 201 V CA 1.135 63.458 62.300 0.039 0.000 1.036 201 V CB -0.357 31.517 31.823 0.085 0.000 0.654 201 V HN 0.204 nan 8.190 nan 0.000 0.451 202 L N -0.590 120.600 121.223 -0.056 0.000 2.093 202 L HA -0.156 4.184 4.340 0.000 0.000 0.208 202 L C 2.587 179.397 176.870 -0.099 0.000 1.085 202 L CA 1.795 56.584 54.840 -0.085 0.000 0.755 202 L CB -0.894 41.123 42.059 -0.069 0.000 0.904 202 L HN 0.349 nan 8.230 nan 0.000 0.435 203 T N 0.191 114.670 114.554 -0.125 0.000 2.746 203 T HA -0.189 4.162 4.350 0.000 0.000 0.267 203 T C 1.827 176.521 174.700 -0.011 0.000 1.039 203 T CA 1.287 63.299 62.100 -0.147 0.000 1.142 203 T CB -0.232 68.442 68.868 -0.324 0.000 0.866 203 T HN 0.119 nan 8.240 nan 0.000 0.444 204 L N 1.145 122.345 121.223 -0.038 0.000 2.046 204 L HA 0.051 4.392 4.340 0.000 0.000 0.208 204 L C 2.174 178.992 176.870 -0.086 0.000 1.077 204 L CA 1.450 56.303 54.840 0.022 0.000 0.747 204 L CB -0.809 41.317 42.059 0.112 0.000 0.896 204 L HN 0.243 nan 8.230 nan 0.000 0.432 205 L N -1.260 119.766 121.223 -0.328 0.000 1.990 205 L HA -0.287 4.053 4.340 0.000 0.000 0.213 205 L C 2.457 179.207 176.870 -0.201 0.000 1.072 205 L CA 2.077 56.553 54.840 -0.607 0.000 0.755 205 L CB -0.413 41.339 42.059 -0.512 0.000 0.889 205 L HN 0.372 nan 8.230 nan 0.000 0.432 206 S N 0.136 115.813 115.700 -0.039 0.000 2.370 206 S HA -0.200 4.270 4.470 0.000 0.000 0.226 206 S C 1.830 176.591 174.600 0.269 0.000 1.033 206 S CA 1.635 59.886 58.200 0.084 0.000 1.011 206 S CB -0.352 62.909 63.200 0.102 0.000 0.852 206 S HN 0.394 nan 8.310 nan 0.000 0.457 207 I N 0.871 121.611 120.570 0.284 0.000 2.226 207 I HA -0.204 3.966 4.170 0.000 0.000 0.245 207 I C 2.009 178.298 176.117 0.285 0.000 1.100 207 I CA 0.837 62.307 61.300 0.284 0.000 1.374 207 I CB -0.371 37.761 38.000 0.220 0.000 1.057 207 I HN 0.338 nan 8.210 nan 0.000 0.413 208 C N 0.102 119.536 119.300 0.223 0.000 2.472 208 C HA -0.062 4.398 4.460 0.000 0.000 0.278 208 C C 2.452 177.583 174.990 0.235 0.000 1.447 208 C CA 0.338 59.515 59.018 0.265 0.000 1.773 208 C CB -1.254 26.702 27.740 0.360 0.000 1.793 208 C HN 0.507 nan 8.230 nan 0.000 0.544 209 Q N -1.180 118.740 119.800 0.200 0.000 2.403 209 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 209 Q C 1.742 177.874 176.000 0.221 0.000 0.932 209 Q CA 0.402 56.309 55.803 0.174 0.000 0.945 209 Q CB -0.014 28.798 28.738 0.123 0.000 1.045 209 Q HN 0.871 nan 8.270 nan 0.000 0.511 210 W N 1.635 122.983 121.300 0.081 0.000 2.354 210 W HA -0.099 4.561 4.660 -0.000 0.000 0.315 210 W C 0.283 176.814 176.519 0.021 0.000 1.206 210 W CA 1.145 58.508 57.345 0.029 0.000 1.290 210 W CB 0.476 29.917 29.460 -0.032 0.000 1.152 210 W HN -0.326 nan 8.180 nan 0.000 0.489 211 K N 0.449 120.691 120.400 -0.264 0.000 2.920 211 K HA 0.165 4.485 4.320 0.000 0.000 0.175 211 K C -2.132 174.392 176.600 -0.125 0.000 1.099 211 K CA -1.329 54.700 56.287 -0.429 0.000 0.939 211 K CB 1.505 33.503 32.500 -0.837 0.000 1.148 211 K HN 0.022 nan 8.250 nan 0.000 0.613 212 P HA -0.195 nan 4.420 nan 0.000 0.218 212 P C 1.288 178.615 177.300 0.046 0.000 1.152 212 P CA 1.092 64.226 63.100 0.057 0.000 0.826 212 P CB 0.395 32.142 31.700 0.078 0.000 0.790 213 Q N 0.863 120.666 119.800 0.004 0.000 2.084 213 Q HA -0.106 4.235 4.340 0.000 0.000 0.202 213 Q C 2.047 178.060 176.000 0.022 0.000 0.978 213 Q CA 2.252 58.061 55.803 0.010 0.000 0.844 213 Q CB -1.621 27.110 28.738 -0.011 0.000 0.898 213 Q HN 0.175 nan 8.270 nan 0.000 0.426 214 A N 1.712 124.527 122.820 -0.008 0.000 1.968 214 A HA 0.002 4.322 4.320 0.000 0.000 0.217 214 A C 2.193 179.839 177.584 0.103 0.000 1.169 214 A CA 0.904 52.955 52.037 0.022 0.000 0.638 214 A CB -0.532 18.436 19.000 -0.055 0.000 0.812 214 A HN 0.385 nan 8.150 nan 0.000 0.446 215 L N -0.334 120.946 121.223 0.095 0.000 2.027 215 L HA -0.109 4.231 4.340 0.000 0.000 0.206 215 L C 2.345 179.362 176.870 0.246 0.000 1.074 215 L CA 1.834 56.779 54.840 0.174 0.000 0.745 215 L CB -0.771 41.386 42.059 0.164 0.000 0.898 215 L HN 0.426 nan 8.230 nan 0.000 0.433 216 L N -0.340 120.982 121.223 0.166 0.000 2.083 216 L HA -0.271 4.069 4.340 0.000 0.000 0.209 216 L C 2.747 179.692 176.870 0.125 0.000 1.083 216 L CA 1.388 56.306 54.840 0.130 0.000 0.752 216 L CB -0.460 41.645 42.059 0.075 0.000 0.899 216 L HN 0.436 nan 8.230 nan 0.000 0.433 217 Q N -0.690 119.187 119.800 0.128 0.000 2.061 217 Q HA -0.289 4.051 4.340 0.000 0.000 0.204 217 Q C 2.168 178.269 176.000 0.168 0.000 0.984 217 Q CA 2.287 58.158 55.803 0.113 0.000 0.846 217 Q CB -0.299 28.501 28.738 0.103 0.000 0.902 217 Q HN 0.567 nan 8.270 nan 0.000 0.421 218 W N -0.028 121.323 121.300 0.085 0.000 2.381 218 W HA -0.174 4.486 4.660 0.000 0.000 0.301 218 W C 1.866 178.507 176.519 0.204 0.000 1.205 218 W CA 1.384 58.832 57.345 0.172 0.000 1.285 218 W CB -0.217 29.319 29.460 0.127 0.000 1.133 218 W HN -0.051 nan 8.180 nan 0.000 0.521 219 V N 1.066 121.190 119.914 0.350 0.000 2.295 219 V HA -0.328 3.792 4.120 0.000 0.000 0.246 219 V C 1.965 178.015 176.094 -0.074 0.000 1.049 219 V CA 2.411 64.807 62.300 0.159 0.000 1.024 219 V CB -0.917 31.028 31.823 0.204 0.000 0.648 219 V HN 0.083 nan 8.190 nan 0.000 0.447 220 D N -0.263 120.098 120.400 -0.065 0.000 2.178 220 D HA -0.159 4.481 4.640 0.000 0.000 0.201 220 D C 2.168 178.328 176.300 -0.233 0.000 0.980 220 D CA 1.147 55.064 54.000 -0.138 0.000 0.842 220 D CB -0.103 40.653 40.800 -0.073 0.000 0.948 220 D HN 0.583 nan 8.370 nan 0.000 0.472 221 E N -0.837 119.188 120.200 -0.293 0.000 2.158 221 E HA -0.073 4.277 4.350 0.000 0.000 0.191 221 E C 1.045 177.178 176.600 -0.777 0.000 0.982 221 E CA 0.686 56.779 56.400 -0.510 0.000 0.823 221 E CB 0.135 29.494 29.700 -0.568 0.000 0.766 221 E HN 0.446 nan 8.360 nan 0.000 0.468 222 H N -1.113 117.613 119.070 -0.573 0.000 3.170 222 H HA 0.364 4.920 4.556 0.000 0.000 0.264 222 H C -0.159 174.963 175.328 -0.343 0.000 1.113 222 H CA 0.073 55.764 56.048 -0.596 0.000 1.194 222 H CB 0.853 29.898 29.762 -1.195 0.000 1.553 222 H HN 0.003 nan 8.280 nan 0.000 0.538 223 A N 2.278 124.991 122.820 -0.179 0.000 2.548 223 A HA 0.249 4.569 4.320 0.000 0.000 0.247 223 A C 0.528 178.150 177.584 0.063 0.000 1.067 223 A CA -0.068 51.942 52.037 -0.045 0.000 0.757 223 A CB -0.230 18.690 19.000 -0.133 0.000 0.996 223 A HN 0.601 nan 8.150 nan 0.000 0.504 224 R N 2.205 122.805 120.500 0.166 0.000 2.803 224 R HA 0.696 5.036 4.340 0.000 0.000 0.276 224 R C -3.221 173.199 176.300 0.200 0.000 0.978 224 R CA -2.217 53.993 56.100 0.183 0.000 0.939 224 R CB 0.801 31.137 30.300 0.060 0.000 1.179 224 R HN 0.303 nan 8.270 nan 0.000 0.472 225 P HA -0.057 nan 4.420 nan 0.000 0.265 225 P C -0.416 176.799 177.300 -0.142 0.000 1.193 225 P CA -0.016 62.930 63.100 -0.256 0.000 0.765 225 P CB 0.208 31.765 31.700 -0.240 0.000 0.823 226 F N 3.218 122.994 119.950 -0.290 0.000 2.365 226 F HA -0.185 4.342 4.527 0.001 0.000 0.300 226 F C 2.045 177.745 175.800 -0.167 0.000 1.090 226 F CA 1.802 59.657 58.000 -0.241 0.000 1.408 226 F CB -0.205 38.648 39.000 -0.245 0.000 1.060 226 F HN 0.272 nan 8.300 nan 0.000 0.534 227 S N -1.412 114.237 115.700 -0.085 0.000 2.474 227 S HA -0.178 4.292 4.470 0.000 0.000 0.235 227 S C 1.890 176.396 174.600 -0.157 0.000 0.997 227 S CA 1.170 59.307 58.200 -0.106 0.000 0.949 227 S CB -1.388 61.767 63.200 -0.075 0.000 0.766 227 S HN 0.535 nan 8.310 nan 0.000 0.517 228 T N -0.557 113.894 114.554 -0.171 0.000 3.113 228 T HA 0.233 4.583 4.350 0.000 0.000 0.256 228 T C 0.512 175.105 174.700 -0.179 0.000 1.131 228 T CA -0.131 61.884 62.100 -0.141 0.000 1.074 228 T CB -0.573 68.237 68.868 -0.095 0.000 0.944 228 T HN 0.175 nan 8.240 nan 0.000 0.516 229 V N 2.820 122.547 119.914 -0.311 0.000 2.479 229 V HA 0.181 4.301 4.120 0.000 0.000 0.281 229 V C 0.505 176.442 176.094 -0.262 0.000 1.031 229 V CA -0.601 61.495 62.300 -0.340 0.000 1.038 229 V CB 0.211 31.636 31.823 -0.662 0.000 0.981 229 V HN 0.423 nan 8.190 nan 0.000 0.478 230 K N 7.403 127.709 120.400 -0.156 0.000 2.350 230 K HA 0.266 4.587 4.320 0.000 0.000 0.279 230 K C -2.248 174.277 176.600 -0.125 0.000 1.027 230 K CA -1.327 54.889 56.287 -0.118 0.000 0.969 230 K CB 0.527 32.984 32.500 -0.072 0.000 0.954 230 K HN 0.445 nan 8.250 nan 0.000 0.474 231 P HA -0.096 nan 4.420 nan 0.000 0.269 231 P C 0.350 177.575 177.300 -0.125 0.000 1.209 231 P CA 0.106 63.114 63.100 -0.153 0.000 0.776 231 P CB 0.695 32.293 31.700 -0.170 0.000 0.876 232 M N 2.976 122.483 119.600 -0.154 0.000 2.117 232 M HA -0.130 4.350 4.480 0.000 0.000 0.262 232 M C -0.003 176.338 176.300 0.069 0.000 1.065 232 M CA 1.911 57.180 55.300 -0.053 0.000 1.114 232 M CB -0.092 32.478 32.600 -0.051 0.000 1.361 232 M HN 0.483 nan 8.290 nan 0.000 0.408 233 Y N -2.874 117.387 120.300 -0.066 0.000 2.670 233 Y HA 0.644 5.194 4.550 0.000 0.000 0.334 233 Y C -0.260 175.610 175.900 -0.049 0.000 1.185 233 Y CA -1.001 57.069 58.100 -0.051 0.000 1.053 233 Y CB 0.263 38.695 38.460 -0.047 0.000 1.298 233 Y HN 0.315 nan 8.280 nan 0.000 0.459 234 G N 0.000 108.879 108.800 0.131 0.000 5.446 234 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 234 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 234 G CA 0.000 45.125 45.100 0.041 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925