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 1xm3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SXLTIGGKSF QSRLLLGTGK YPSFDIQKEA VAVSESDILT FAVRRXNIFX DATA SEQUENCE XXXXXXLEQL DLSKYTLLPN TAGASTAEEA VRIARLAKAS GLCDXIKVEV DATA SEQUENCE IGCSRSLLPD PVETLKASEQ LLEEGFIVLP YTSDDVVLAR KLEELGVHAI DATA SEQUENCE XPGASPIGSG QGILNPLNLS FIIEQAKVPV IVDAGIGSPK DAAYAXELGA DATA SEQUENCE DGVLLNTAVS GADDPVKXAR AXKLAVEAGR LSYEAGRIPL KQYGTASSPG DATA SEQUENCE E 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 0.000 174.640 174.600 0.067 0.000 1.055 2 S CA 0.000 58.236 58.200 0.060 0.000 1.107 2 S CB 0.000 63.232 63.200 0.053 0.000 0.593 5 T N 6.514 121.179 114.554 0.186 0.000 2.840 5 T HA 0.755 5.105 4.350 0.000 0.000 0.287 5 T C -0.557 174.265 174.700 0.203 0.000 0.991 5 T CA -0.153 62.039 62.100 0.154 0.000 0.964 5 T CB 1.124 70.032 68.868 0.067 0.000 0.954 5 T HN 0.451 nan 8.240 nan 0.000 0.438 6 I N 1.801 122.545 120.570 0.290 0.000 2.447 6 I HA 0.514 4.684 4.170 0.000 0.000 0.287 6 I C 1.030 177.266 176.117 0.198 0.000 1.023 6 I CA -0.735 60.728 61.300 0.271 0.000 1.083 6 I CB 1.778 39.971 38.000 0.322 0.000 1.245 6 I HN 0.882 nan 8.210 nan 0.000 0.434 7 G N 4.114 113.024 108.800 0.184 0.000 2.258 7 G HA2 -0.124 3.836 3.960 0.000 0.000 0.274 7 G HA3 -0.124 3.836 3.960 0.000 0.000 0.274 7 G C 1.003 175.940 174.900 0.062 0.000 1.021 7 G CA 0.683 45.848 45.100 0.108 0.000 0.798 7 G HN 1.598 nan 8.290 nan 0.000 0.507 8 G N -1.481 107.358 108.800 0.064 0.000 2.217 8 G HA2 -0.160 3.800 3.960 0.000 0.000 0.246 8 G HA3 -0.160 3.800 3.960 0.000 0.000 0.246 8 G C 0.401 175.274 174.900 -0.045 0.000 0.990 8 G CA 1.076 46.185 45.100 0.015 0.000 0.627 8 G HN 1.472 nan 8.290 nan 0.000 0.522 9 K N 1.469 121.821 120.400 -0.079 0.000 2.156 9 K HA 0.729 5.049 4.320 0.000 0.000 0.271 9 K C 0.110 176.427 176.600 -0.472 0.000 0.995 9 K CA -0.174 55.952 56.287 -0.267 0.000 0.890 9 K CB 1.174 33.502 32.500 -0.288 0.000 1.073 9 K HN 0.103 nan 8.250 nan 0.000 0.454 10 S N 2.894 118.273 115.700 -0.535 0.000 2.608 10 S HA 0.656 5.126 4.470 0.000 0.000 0.291 10 S C -1.082 173.059 174.600 -0.765 0.000 1.146 10 S CA -0.545 57.384 58.200 -0.451 0.000 1.043 10 S CB 0.351 63.443 63.200 -0.180 0.000 1.037 10 S HN 0.412 nan 8.310 nan 0.000 0.520 11 F N 0.997 120.966 119.950 0.031 0.000 2.547 11 F HA 0.401 4.928 4.527 0.000 0.000 0.316 11 F C 1.218 177.038 175.800 0.035 0.000 1.121 11 F CA -0.779 57.242 58.000 0.036 0.000 0.911 11 F CB 1.572 40.598 39.000 0.043 0.000 1.179 11 F HN 0.391 nan 8.300 nan 0.000 0.443 12 Q N 0.475 120.388 119.800 0.188 0.000 2.172 12 Q HA -0.044 4.296 4.340 0.000 0.000 0.200 12 Q C 0.729 176.806 176.000 0.129 0.000 0.964 12 Q CA 0.725 56.602 55.803 0.123 0.000 0.855 12 Q CB 0.160 28.950 28.738 0.087 0.000 0.918 12 Q HN 0.516 nan 8.270 nan 0.000 0.444 13 S N -0.025 115.768 115.700 0.154 0.000 2.462 13 S HA 0.302 4.772 4.470 0.000 0.000 0.294 13 S C 0.453 175.109 174.600 0.093 0.000 1.144 13 S CA -0.543 57.723 58.200 0.110 0.000 1.088 13 S CB 0.861 64.122 63.200 0.101 0.000 1.009 13 S HN 0.115 nan 8.310 nan 0.000 0.484 14 R N 2.251 122.790 120.500 0.064 0.000 2.334 14 R HA 0.235 4.575 4.340 0.000 0.000 0.220 14 R C -0.385 175.920 176.300 0.008 0.000 0.917 14 R CA -0.139 55.983 56.100 0.037 0.000 1.073 14 R CB 0.026 30.349 30.300 0.039 0.000 1.056 14 R HN 0.440 nan 8.270 nan 0.000 0.506 15 L N 1.647 122.878 121.223 0.013 0.000 2.262 15 L HA 0.346 4.686 4.340 0.000 0.000 0.288 15 L C -1.149 175.712 176.870 -0.016 0.000 1.035 15 L CA -0.709 54.133 54.840 0.003 0.000 0.820 15 L CB 0.894 42.965 42.059 0.021 0.000 1.204 15 L HN -0.125 nan 8.230 nan 0.000 0.424 16 L N 5.981 127.182 121.223 -0.037 0.000 2.276 16 L HA 0.467 4.807 4.340 0.000 0.000 0.286 16 L C -0.462 176.393 176.870 -0.025 0.000 1.061 16 L CA -0.007 54.800 54.840 -0.055 0.000 0.807 16 L CB 1.386 43.395 42.059 -0.084 0.000 1.177 16 L HN 0.552 nan 8.230 nan 0.000 0.429 17 L N 2.757 123.973 121.223 -0.012 0.000 2.322 17 L HA 0.807 5.147 4.340 0.000 0.000 0.281 17 L C 0.427 177.320 176.870 0.038 0.000 1.014 17 L CA 0.039 54.889 54.840 0.017 0.000 0.815 17 L CB 1.585 43.659 42.059 0.026 0.000 1.247 17 L HN 0.597 nan 8.230 nan 0.000 0.421 18 G N 1.984 110.816 108.800 0.054 0.000 2.507 18 G HA2 0.575 4.535 3.960 0.000 0.000 0.271 18 G HA3 0.575 4.535 3.960 0.000 0.000 0.271 18 G C -0.706 174.300 174.900 0.177 0.000 1.189 18 G CA 0.190 45.335 45.100 0.076 0.000 0.859 18 G HN 0.752 nan 8.290 nan 0.000 0.542 19 T N -2.761 111.911 114.554 0.198 0.000 2.896 19 T HA 0.709 5.059 4.350 0.000 0.000 0.297 19 T C 0.640 175.465 174.700 0.208 0.000 1.108 19 T CA 0.237 62.495 62.100 0.263 0.000 1.004 19 T CB 1.924 70.877 68.868 0.143 0.000 1.159 19 T HN 2.071 nan 8.240 nan 0.000 0.499 20 G N 1.263 110.204 108.800 0.236 0.000 2.481 20 G HA2 -0.162 3.798 3.960 0.000 0.000 0.200 20 G HA3 -0.162 3.798 3.960 0.000 0.000 0.200 20 G C 0.339 175.284 174.900 0.075 0.000 1.012 20 G CA -0.123 45.063 45.100 0.144 0.000 0.676 20 G HN 0.795 nan 8.290 nan 0.000 0.488 21 K N 0.774 121.180 120.400 0.010 0.000 2.514 21 K HA 0.509 4.829 4.320 0.000 0.000 0.207 21 K C -0.163 176.342 176.600 -0.159 0.000 1.035 21 K CA -0.381 55.852 56.287 -0.089 0.000 1.113 21 K CB 0.013 32.432 32.500 -0.135 0.000 0.846 21 K HN 0.464 nan 8.250 nan 0.000 0.491 22 Y N 0.328 120.583 120.300 -0.075 0.000 2.300 22 Y HA 0.107 4.657 4.550 0.000 0.000 0.328 22 Y C -1.000 174.823 175.900 -0.129 0.000 1.270 22 Y CA -1.888 56.160 58.100 -0.085 0.000 1.352 22 Y CB 0.375 38.791 38.460 -0.072 0.000 1.286 22 Y HN 0.038 nan 8.280 nan 0.000 0.536 23 P HA -0.080 nan 4.420 nan 0.000 0.218 23 P C -0.687 176.554 177.300 -0.098 0.000 1.149 23 P CA 1.347 64.429 63.100 -0.030 0.000 0.817 23 P CB 0.299 31.997 31.700 -0.004 0.000 0.785 24 S N -3.759 111.880 115.700 -0.102 0.000 2.588 24 S HA 0.326 4.796 4.470 0.000 0.000 0.269 24 S C 0.173 174.651 174.600 -0.204 0.000 1.157 24 S CA -0.730 57.336 58.200 -0.223 0.000 0.824 24 S CB 0.007 63.149 63.200 -0.097 0.000 1.126 24 S HN -0.215 nan 8.310 nan 0.000 0.464 25 F N 1.424 121.369 119.950 -0.009 0.000 2.234 25 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 25 F C 2.163 177.920 175.800 -0.072 0.000 1.087 25 F CA 1.134 59.106 58.000 -0.046 0.000 1.340 25 F CB -0.603 38.374 39.000 -0.037 0.000 1.031 25 F HN 0.579 nan 8.300 nan 0.000 0.500 26 D N 0.425 120.892 120.400 0.112 0.000 2.097 26 D HA -0.151 4.489 4.640 0.000 0.000 0.195 26 D C 2.522 178.814 176.300 -0.012 0.000 0.989 26 D CA 1.350 55.377 54.000 0.045 0.000 0.827 26 D CB -0.424 40.398 40.800 0.037 0.000 0.966 26 D HN 0.245 nan 8.370 nan 0.000 0.456 27 I N 0.850 121.405 120.570 -0.025 0.000 2.226 27 I HA -0.268 3.902 4.170 0.000 0.000 0.245 27 I C 2.694 178.695 176.117 -0.193 0.000 1.100 27 I CA 0.932 62.204 61.300 -0.046 0.000 1.374 27 I CB -0.262 37.752 38.000 0.022 0.000 1.057 27 I HN 0.021 nan 8.210 nan 0.000 0.413 28 Q N 1.552 121.165 119.800 -0.312 0.000 2.061 28 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 28 Q C 2.288 178.021 176.000 -0.445 0.000 0.984 28 Q CA 1.926 57.280 55.803 -0.747 0.000 0.846 28 Q CB -0.054 28.404 28.738 -0.467 0.000 0.902 28 Q HN 0.348 nan 8.270 nan 0.000 0.421 29 K N -0.004 120.278 120.400 -0.195 0.000 2.097 29 K HA -0.244 4.076 4.320 0.000 0.000 0.206 29 K C 1.966 178.506 176.600 -0.100 0.000 1.049 29 K CA 1.682 57.900 56.287 -0.117 0.000 0.933 29 K CB -0.036 32.441 32.500 -0.039 0.000 0.717 29 K HN 0.117 nan 8.250 nan 0.000 0.442 30 E N 0.403 120.548 120.200 -0.093 0.000 2.072 30 E HA -0.128 4.222 4.350 0.000 0.000 0.191 30 E C 1.635 178.196 176.600 -0.065 0.000 0.985 30 E CA 1.517 57.884 56.400 -0.054 0.000 0.801 30 E CB -0.216 29.463 29.700 -0.035 0.000 0.750 30 E HN 0.380 nan 8.360 nan 0.000 0.452 31 A N 0.116 122.860 122.820 -0.127 0.000 1.877 31 A HA -0.146 4.174 4.320 0.000 0.000 0.216 31 A C 2.506 180.042 177.584 -0.080 0.000 1.186 31 A CA 1.707 53.689 52.037 -0.091 0.000 0.620 31 A CB -0.908 18.009 19.000 -0.139 0.000 0.822 31 A HN 0.200 nan 8.150 nan 0.000 0.443 32 V N -0.016 119.803 119.914 -0.157 0.000 2.332 32 V HA -0.297 3.823 4.120 0.000 0.000 0.248 32 V C 3.045 179.124 176.094 -0.024 0.000 1.055 32 V CA 2.106 64.332 62.300 -0.123 0.000 1.038 32 V CB -1.366 30.323 31.823 -0.224 0.000 0.651 32 V HN 0.641 nan 8.190 nan 0.000 0.450 33 A N 0.674 123.494 122.820 0.000 0.000 1.858 33 A HA -0.163 4.157 4.320 0.000 0.000 0.216 33 A C 2.355 179.966 177.584 0.046 0.000 1.190 33 A CA 2.320 54.389 52.037 0.053 0.000 0.617 33 A CB -0.897 18.127 19.000 0.040 0.000 0.827 33 A HN 0.722 nan 8.150 nan 0.000 0.443 34 V N -0.858 119.072 119.914 0.025 0.000 2.913 34 V HA -0.130 3.990 4.120 0.000 0.000 0.260 34 V C 2.230 178.346 176.094 0.036 0.000 1.098 34 V CA 2.282 64.600 62.300 0.029 0.000 1.121 34 V CB -1.204 30.633 31.823 0.023 0.000 0.714 34 V HN 0.712 nan 8.190 nan 0.000 0.487 35 S N -0.140 115.582 115.700 0.037 0.000 2.446 35 S HA -0.053 4.417 4.470 0.000 0.000 0.225 35 S C 1.184 175.817 174.600 0.055 0.000 1.016 35 S CA 0.814 59.039 58.200 0.043 0.000 0.943 35 S CB -0.520 62.703 63.200 0.037 0.000 0.786 35 S HN 0.742 nan 8.310 nan 0.000 0.508 36 E N 0.580 120.822 120.200 0.072 0.000 3.170 36 E HA -0.177 4.173 4.350 0.000 0.000 0.284 36 E C -0.077 176.591 176.600 0.114 0.000 0.967 36 E CA 0.617 57.074 56.400 0.094 0.000 0.919 36 E CB -2.042 27.702 29.700 0.073 0.000 1.469 36 E HN 0.591 nan 8.360 nan 0.000 0.444 37 S N -0.144 115.618 115.700 0.103 0.000 2.572 37 S HA 0.019 4.489 4.470 0.000 0.000 0.279 37 S C 0.767 175.481 174.600 0.190 0.000 1.341 37 S CA -0.002 58.257 58.200 0.097 0.000 1.043 37 S CB 0.711 63.933 63.200 0.038 0.000 0.887 37 S HN 0.178 nan 8.310 nan 0.000 0.516 38 D N 2.373 122.879 120.400 0.177 0.000 2.423 38 D HA 0.245 4.885 4.640 0.000 0.000 0.208 38 D C -0.061 176.379 176.300 0.234 0.000 1.068 38 D CA 0.507 54.674 54.000 0.278 0.000 0.860 38 D CB 0.344 41.339 40.800 0.325 0.000 0.992 38 D HN 0.481 nan 8.370 nan 0.000 0.504 39 I N 2.015 122.609 120.570 0.040 0.000 2.389 39 I HA 0.244 4.414 4.170 0.000 0.000 0.288 39 I C -0.550 175.559 176.117 -0.014 0.000 0.999 39 I CA -0.470 60.802 61.300 -0.046 0.000 1.129 39 I CB 2.060 39.887 38.000 -0.288 0.000 1.288 39 I HN -0.371 nan 8.210 nan 0.000 0.444 40 L N 5.475 126.722 121.223 0.039 0.000 2.307 40 L HA 0.555 4.895 4.340 0.000 0.000 0.284 40 L C 0.082 177.045 176.870 0.154 0.000 1.023 40 L CA -0.357 54.514 54.840 0.051 0.000 0.810 40 L CB 1.951 43.997 42.059 -0.020 0.000 1.231 40 L HN 0.511 nan 8.230 nan 0.000 0.423 41 T N 2.836 117.457 114.554 0.113 0.000 2.912 41 T HA 0.835 5.185 4.350 0.000 0.000 0.288 41 T C -1.013 173.773 174.700 0.144 0.000 1.030 41 T CA -0.322 61.769 62.100 -0.015 0.000 1.020 41 T CB 0.966 69.770 68.868 -0.105 0.000 1.056 41 T HN 0.382 nan 8.240 nan 0.000 0.480 42 F N 0.307 120.237 119.950 -0.034 0.000 2.703 42 F HA 0.738 5.265 4.527 0.000 0.000 0.308 42 F C -0.629 175.142 175.800 -0.048 0.000 1.126 42 F CA -1.733 56.248 58.000 -0.031 0.000 0.959 42 F CB 0.689 39.683 39.000 -0.010 0.000 1.297 42 F HN 0.628 nan 8.300 nan 0.000 0.441 43 A N 2.155 125.025 122.820 0.082 0.000 2.437 43 A HA 0.546 4.866 4.320 0.000 0.000 0.303 43 A C 0.833 178.437 177.584 0.033 0.000 1.324 43 A CA -0.292 51.729 52.037 -0.025 0.000 0.983 43 A CB -0.199 18.771 19.000 -0.049 0.000 1.142 43 A HN 0.913 nan 8.150 nan 0.000 0.541 44 V N 4.312 124.214 119.914 -0.019 0.000 2.250 44 V HA -0.356 3.764 4.120 0.000 0.000 0.250 44 V C 2.677 178.685 176.094 -0.144 0.000 1.060 44 V CA 2.586 64.899 62.300 0.022 0.000 1.030 44 V CB -0.996 30.806 31.823 -0.035 0.000 0.643 44 V HN 0.973 nan 8.190 nan 0.000 0.445 45 R N -0.409 119.845 120.500 -0.411 0.000 2.113 45 R HA -0.159 4.181 4.340 0.000 0.000 0.244 45 R C 1.546 177.601 176.300 -0.409 0.000 1.142 45 R CA 1.330 56.892 56.100 -0.896 0.000 0.953 45 R CB -0.296 29.554 30.300 -0.751 0.000 0.860 45 R HN 0.539 nan 8.270 nan 0.000 0.438 49 I N -1.179 119.459 120.570 0.114 0.000 2.623 49 I HA 0.106 4.276 4.170 0.000 0.000 0.261 49 I C 0.895 177.116 176.117 0.173 0.000 1.204 49 I CA 0.624 61.996 61.300 0.120 0.000 1.444 49 I CB -0.374 37.700 38.000 0.123 0.000 1.094 49 I HN 0.008 nan 8.210 nan 0.000 0.451 59 E N 0.511 120.468 120.200 -0.405 0.000 2.428 59 E HA 0.146 4.496 4.350 0.000 0.000 0.257 59 E C -0.081 176.326 176.600 -0.321 0.000 1.197 59 E CA 0.613 56.749 56.400 -0.440 0.000 0.974 59 E CB 0.050 29.342 29.700 -0.679 0.000 0.976 59 E HN 0.240 nan 8.360 nan 0.000 0.463 60 Q N -1.547 118.120 119.800 -0.220 0.000 2.362 60 Q HA -0.233 4.107 4.340 0.000 0.000 0.220 60 Q C -0.734 175.230 176.000 -0.060 0.000 0.713 60 Q CA 0.497 56.228 55.803 -0.120 0.000 1.345 60 Q CB -1.430 27.249 28.738 -0.099 0.000 1.570 60 Q HN 0.411 nan 8.270 nan 0.000 0.701 61 L N 0.878 122.065 121.223 -0.059 0.000 2.322 61 L HA 0.397 4.737 4.340 0.000 0.000 0.281 61 L C 0.135 177.039 176.870 0.056 0.000 1.014 61 L CA -0.841 54.006 54.840 0.012 0.000 0.815 61 L CB 1.275 43.314 42.059 -0.032 0.000 1.247 61 L HN -0.104 nan 8.230 nan 0.000 0.421 62 D N 3.309 123.782 120.400 0.123 0.000 2.470 62 D HA 0.143 4.783 4.640 0.000 0.000 0.226 62 D C 0.851 177.235 176.300 0.140 0.000 1.196 62 D CA -0.276 53.770 54.000 0.078 0.000 0.979 62 D CB 0.885 41.699 40.800 0.023 0.000 1.059 62 D HN 0.304 nan 8.370 nan 0.000 0.515 63 L N 2.539 123.841 121.223 0.132 0.000 2.447 63 L HA -0.127 4.213 4.340 0.000 0.000 0.225 63 L C 2.372 179.308 176.870 0.111 0.000 1.148 63 L CA 0.895 55.846 54.840 0.185 0.000 0.808 63 L CB -0.726 41.387 42.059 0.091 0.000 0.928 63 L HN 0.316 nan 8.230 nan 0.000 0.448 64 S N -0.491 115.221 115.700 0.020 0.000 2.474 64 S HA -0.106 4.364 4.470 0.000 0.000 0.235 64 S C 1.746 176.279 174.600 -0.110 0.000 0.997 64 S CA 0.918 59.102 58.200 -0.027 0.000 0.949 64 S CB -0.088 63.092 63.200 -0.034 0.000 0.766 64 S HN 0.496 nan 8.310 nan 0.000 0.517 65 K N -0.215 120.017 120.400 -0.279 0.000 2.374 65 K HA 0.183 4.503 4.320 0.000 0.000 0.196 65 K C -0.813 175.334 176.600 -0.755 0.000 1.023 65 K CA 0.097 56.046 56.287 -0.563 0.000 1.103 65 K CB 0.366 32.380 32.500 -0.810 0.000 0.848 65 K HN 0.391 nan 8.250 nan 0.000 0.528 66 Y N -0.924 119.412 120.300 0.060 0.000 2.609 66 Y HA 0.286 4.836 4.550 0.000 0.000 0.342 66 Y C 0.061 176.029 175.900 0.114 0.000 1.058 66 Y CA -1.270 56.883 58.100 0.087 0.000 1.055 66 Y CB 1.526 40.028 38.460 0.070 0.000 1.292 66 Y HN -0.339 nan 8.280 nan 0.000 0.476 67 T N 3.892 118.640 114.554 0.324 0.000 2.767 67 T HA 0.459 4.809 4.350 0.000 0.000 0.284 67 T C -0.819 174.009 174.700 0.215 0.000 0.973 67 T CA -0.624 61.632 62.100 0.260 0.000 0.996 67 T CB 0.272 69.349 68.868 0.348 0.000 0.927 67 T HN 0.177 nan 8.240 nan 0.000 0.456 68 L N 4.205 125.557 121.223 0.215 0.000 2.276 68 L HA 0.451 4.791 4.340 0.000 0.000 0.286 68 L C -0.029 176.906 176.870 0.108 0.000 1.061 68 L CA -0.610 54.389 54.840 0.265 0.000 0.807 68 L CB 0.674 42.971 42.059 0.396 0.000 1.177 68 L HN 0.510 nan 8.230 nan 0.000 0.429 69 L N 7.320 128.530 121.223 -0.022 0.000 2.506 69 L HA 0.504 4.844 4.340 0.000 0.000 0.247 69 L C -2.241 174.335 176.870 -0.490 0.000 1.141 69 L CA -1.615 53.122 54.840 -0.172 0.000 0.973 69 L CB 0.880 42.861 42.059 -0.129 0.000 1.319 69 L HN 0.311 nan 8.230 nan 0.000 0.455 70 P HA 0.179 nan 4.420 nan 0.000 0.271 70 P C -1.112 175.905 177.300 -0.472 0.000 1.218 70 P CA -0.067 62.446 63.100 -0.978 0.000 0.780 70 P CB 0.932 32.292 31.700 -0.568 0.000 0.901 71 N N -0.509 117.945 118.700 -0.409 0.000 2.402 71 N HA 0.370 5.110 4.740 0.000 0.000 0.294 71 N C 0.087 175.483 175.510 -0.190 0.000 1.203 71 N CA -0.744 52.161 53.050 -0.242 0.000 0.838 71 N CB 0.285 38.644 38.487 -0.214 0.000 1.306 71 N HN 0.276 nan 8.380 nan 0.000 0.510 72 T N -3.179 111.286 114.554 -0.147 0.000 3.284 72 T HA 0.498 4.848 4.350 0.000 0.000 0.249 72 T C 0.427 175.056 174.700 -0.118 0.000 0.944 72 T CA -0.724 61.299 62.100 -0.128 0.000 0.919 72 T CB -1.086 67.719 68.868 -0.106 0.000 1.089 72 T HN 0.763 nan 8.240 nan 0.000 0.576 73 A N 0.263 123.003 122.820 -0.133 0.000 2.567 73 A HA 0.532 4.852 4.320 0.000 0.000 0.240 73 A C 1.652 179.167 177.584 -0.115 0.000 1.053 73 A CA 0.412 52.377 52.037 -0.120 0.000 0.755 73 A CB -0.901 18.022 19.000 -0.129 0.000 0.978 73 A HN 1.580 nan 8.150 nan 0.000 0.507 74 G N 0.800 109.550 108.800 -0.083 0.000 2.278 74 G HA2 0.201 4.161 3.960 0.000 0.000 0.210 74 G HA3 0.201 4.161 3.960 0.000 0.000 0.210 74 G C 0.600 175.473 174.900 -0.044 0.000 1.000 74 G CA 0.241 45.300 45.100 -0.069 0.000 0.635 74 G HN 2.196 nan 8.290 nan 0.000 0.495 75 A N 0.528 123.320 122.820 -0.047 0.000 2.440 75 A HA 0.730 5.050 4.320 0.000 0.000 0.251 75 A C 1.268 178.844 177.584 -0.013 0.000 1.089 75 A CA 1.335 53.356 52.037 -0.027 0.000 0.779 75 A CB 0.724 19.703 19.000 -0.035 0.000 1.022 75 A HN 0.837 nan 8.150 nan 0.000 0.492 76 S N -0.240 115.457 115.700 -0.004 0.000 2.506 76 S HA 0.130 4.600 4.470 0.000 0.000 0.219 76 S C 0.878 175.477 174.600 -0.001 0.000 1.031 76 S CA 0.757 58.957 58.200 0.000 0.000 0.911 76 S CB 0.181 63.383 63.200 0.004 0.000 0.812 76 S HN 1.083 nan 8.310 nan 0.000 0.497 77 T N -1.666 112.886 114.554 -0.002 0.000 2.887 77 T HA 0.788 5.138 4.350 0.000 0.000 0.292 77 T C 1.071 175.765 174.700 -0.010 0.000 1.087 77 T CA -0.197 61.901 62.100 -0.004 0.000 1.009 77 T CB 1.542 70.410 68.868 -0.001 0.000 1.203 77 T HN -0.077 nan 8.240 nan 0.000 0.518 78 A N 0.556 123.368 122.820 -0.013 0.000 1.908 78 A HA -0.051 4.269 4.320 0.000 0.000 0.218 78 A C 2.033 179.603 177.584 -0.022 0.000 1.181 78 A CA 1.985 54.009 52.037 -0.022 0.000 0.627 78 A CB -1.187 17.801 19.000 -0.020 0.000 0.818 78 A HN 0.937 nan 8.150 nan 0.000 0.445 79 E N 0.177 120.370 120.200 -0.011 0.000 2.085 79 E HA -0.187 4.163 4.350 0.000 0.000 0.194 79 E C 1.953 178.553 176.600 -0.001 0.000 0.994 79 E CA 1.649 58.047 56.400 -0.004 0.000 0.801 79 E CB -0.239 29.464 29.700 0.004 0.000 0.743 79 E HN 0.768 nan 8.360 nan 0.000 0.453 80 E N 0.099 120.301 120.200 0.002 0.000 2.106 80 E HA -0.143 4.207 4.350 0.000 0.000 0.192 80 E C 2.062 178.657 176.600 -0.007 0.000 0.984 80 E CA 0.847 57.254 56.400 0.012 0.000 0.806 80 E CB -0.142 29.567 29.700 0.014 0.000 0.750 80 E HN 0.283 nan 8.360 nan 0.000 0.458 81 A N 1.010 123.812 122.820 -0.030 0.000 1.898 81 A HA -0.126 4.194 4.320 0.000 0.000 0.216 81 A C 2.491 180.023 177.584 -0.087 0.000 1.181 81 A CA 1.022 53.022 52.037 -0.061 0.000 0.620 81 A CB -0.572 18.388 19.000 -0.066 0.000 0.819 81 A HN 0.109 nan 8.150 nan 0.000 0.442 82 V N 0.055 119.922 119.914 -0.078 0.000 2.427 82 V HA -0.239 3.881 4.120 0.000 0.000 0.248 82 V C 2.637 178.705 176.094 -0.044 0.000 1.051 82 V CA 2.212 64.453 62.300 -0.098 0.000 1.048 82 V CB -0.793 30.994 31.823 -0.060 0.000 0.666 82 V HN 0.674 nan 8.190 nan 0.000 0.456 83 R N 0.061 120.561 120.500 0.001 0.000 2.073 83 R HA -0.147 4.193 4.340 0.000 0.000 0.234 83 R C 2.267 178.609 176.300 0.070 0.000 1.134 83 R CA 1.938 58.067 56.100 0.048 0.000 0.952 83 R CB -0.317 30.024 30.300 0.068 0.000 0.850 83 R HN 0.464 nan 8.270 nan 0.000 0.433 84 I N 0.726 121.321 120.570 0.042 0.000 2.226 84 I HA -0.236 3.934 4.170 0.000 0.000 0.245 84 I C 2.620 178.749 176.117 0.019 0.000 1.100 84 I CA 1.284 62.605 61.300 0.035 0.000 1.374 84 I CB -0.422 37.548 38.000 -0.050 0.000 1.057 84 I HN 0.307 nan 8.210 nan 0.000 0.413 85 A N 0.929 123.718 122.820 -0.053 0.000 1.902 85 A HA -0.206 4.114 4.320 0.000 0.000 0.217 85 A C 2.399 180.051 177.584 0.115 0.000 1.181 85 A CA 1.515 53.497 52.037 -0.091 0.000 0.623 85 A CB -0.587 18.151 19.000 -0.438 0.000 0.818 85 A HN 0.308 nan 8.150 nan 0.000 0.443 86 R N -1.231 119.345 120.500 0.128 0.000 2.096 86 R HA -0.113 4.227 4.340 0.000 0.000 0.235 86 R C 2.089 178.504 176.300 0.193 0.000 1.127 86 R CA 1.405 57.654 56.100 0.248 0.000 0.968 86 R CB -0.504 29.897 30.300 0.168 0.000 0.861 86 R HN 0.494 nan 8.270 nan 0.000 0.440 87 L N 0.656 121.972 121.223 0.156 0.000 2.056 87 L HA -0.038 4.302 4.340 0.000 0.000 0.207 87 L C 2.221 179.187 176.870 0.160 0.000 1.078 87 L CA 1.847 56.779 54.840 0.155 0.000 0.749 87 L CB -0.674 41.500 42.059 0.191 0.000 0.901 87 L HN 0.109 nan 8.230 nan 0.000 0.433 88 A N -0.429 122.490 122.820 0.165 0.000 1.883 88 A HA -0.290 4.030 4.320 0.000 0.000 0.217 88 A C 2.472 180.160 177.584 0.173 0.000 1.186 88 A CA 2.135 54.274 52.037 0.171 0.000 0.624 88 A CB -0.656 18.429 19.000 0.142 0.000 0.822 88 A HN 0.514 nan 8.150 nan 0.000 0.444 89 K N -0.440 120.081 120.400 0.203 0.000 2.026 89 K HA -0.067 4.253 4.320 0.000 0.000 0.208 89 K C 2.132 178.784 176.600 0.086 0.000 1.048 89 K CA 1.244 57.614 56.287 0.139 0.000 0.929 89 K CB -0.349 32.228 32.500 0.128 0.000 0.713 89 K HN 0.352 nan 8.250 nan 0.000 0.439 90 A N 0.312 123.190 122.820 0.098 0.000 2.019 90 A HA -0.089 4.231 4.320 0.000 0.000 0.219 90 A C 1.940 179.565 177.584 0.067 0.000 1.164 90 A CA 1.861 53.940 52.037 0.070 0.000 0.644 90 A CB -0.323 18.722 19.000 0.075 0.000 0.805 90 A HN 0.337 nan 8.150 nan 0.000 0.449 91 S N -1.490 114.263 115.700 0.088 0.000 2.603 91 S HA 0.337 4.807 4.470 0.000 0.000 0.220 91 S C 1.331 175.975 174.600 0.074 0.000 0.967 91 S CA 0.718 58.968 58.200 0.083 0.000 0.920 91 S CB -0.076 63.188 63.200 0.107 0.000 0.773 91 S HN 1.611 nan 8.310 nan 0.000 0.529 92 G N 1.459 110.304 108.800 0.074 0.000 2.176 92 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 92 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 92 G C 0.127 175.083 174.900 0.093 0.000 1.024 92 G CA 0.051 45.191 45.100 0.066 0.000 0.755 92 G HN 0.519 nan 8.290 nan 0.000 0.507 93 L N -0.365 120.941 121.223 0.139 0.000 3.186 93 L HA 0.471 4.811 4.340 0.000 0.000 0.292 93 L C 0.405 177.433 176.870 0.263 0.000 1.303 93 L CA -0.509 54.461 54.840 0.217 0.000 0.940 93 L CB 0.944 43.159 42.059 0.261 0.000 1.358 93 L HN 0.315 nan 8.230 nan 0.000 0.581 94 C N 0.034 119.437 119.300 0.173 0.000 2.679 94 C HA 0.475 4.935 4.460 0.000 0.000 0.354 94 C C -0.435 174.616 174.990 0.102 0.000 1.067 94 C CA -0.568 58.537 59.018 0.146 0.000 1.317 94 C CB 0.606 28.450 27.740 0.174 0.000 1.843 94 C HN 0.389 nan 8.230 nan 0.000 0.459 98 K N 7.408 127.756 120.400 -0.087 0.000 2.264 98 K HA 0.645 4.965 4.320 0.000 0.000 0.277 98 K C -1.436 175.123 176.600 -0.068 0.000 1.067 98 K CA -0.529 55.717 56.287 -0.069 0.000 0.900 98 K CB 1.001 33.440 32.500 -0.103 0.000 1.124 98 K HN 0.487 nan 8.250 nan 0.000 0.469 99 V N 4.759 124.653 119.914 -0.033 0.000 2.427 99 V HA 0.117 4.237 4.120 0.000 0.000 0.268 99 V C -0.009 176.102 176.094 0.027 0.000 1.046 99 V CA -0.047 62.233 62.300 -0.032 0.000 0.970 99 V CB 0.639 32.442 31.823 -0.033 0.000 1.001 99 V HN 0.830 nan 8.190 nan 0.000 0.476 100 E N 4.403 124.608 120.200 0.008 0.000 2.255 100 E HA 0.527 4.877 4.350 0.000 0.000 0.256 100 E C -1.717 174.904 176.600 0.035 0.000 0.887 100 E CA -0.435 56.004 56.400 0.065 0.000 0.782 100 E CB 1.956 31.634 29.700 -0.036 0.000 1.214 100 E HN 0.472 nan 8.360 nan 0.000 0.417 101 V N 6.356 126.312 119.914 0.070 0.000 2.327 101 V HA 0.265 4.385 4.120 0.000 0.000 0.272 101 V C -0.070 176.055 176.094 0.053 0.000 1.019 101 V CA -0.831 61.489 62.300 0.032 0.000 0.814 101 V CB 0.736 32.565 31.823 0.009 0.000 1.040 101 V HN 0.686 nan 8.190 nan 0.000 0.440 102 I N 3.472 124.071 120.570 0.048 0.000 2.533 102 I HA 0.232 4.402 4.170 0.000 0.000 0.284 102 I C 1.402 177.536 176.117 0.028 0.000 1.109 102 I CA 0.540 61.872 61.300 0.054 0.000 1.412 102 I CB 0.861 38.880 38.000 0.031 0.000 1.396 102 I HN 0.644 nan 8.210 nan 0.000 0.543 103 G N 4.877 113.693 108.800 0.026 0.000 3.324 103 G HA2 0.179 4.139 3.960 0.000 0.000 0.251 103 G HA3 0.179 4.139 3.960 0.000 0.000 0.251 103 G C 0.061 174.966 174.900 0.009 0.000 1.072 103 G CA 0.064 45.171 45.100 0.012 0.000 0.787 103 G HN 0.614 nan 8.290 nan 0.000 0.537 104 C N 1.210 120.519 119.300 0.014 0.000 2.599 104 C HA 0.551 5.011 4.460 0.000 0.000 0.354 104 C C 1.789 176.785 174.990 0.009 0.000 1.092 104 C CA -0.030 58.994 59.018 0.010 0.000 1.280 104 C CB 0.650 28.396 27.740 0.010 0.000 1.829 104 C HN 0.329 nan 8.230 nan 0.000 0.454 105 S N 4.264 119.967 115.700 0.005 0.000 2.447 105 S HA -0.135 4.335 4.470 0.000 0.000 0.233 105 S C 1.807 176.408 174.600 0.001 0.000 1.006 105 S CA 1.014 59.215 58.200 0.002 0.000 0.957 105 S CB -0.236 62.965 63.200 0.001 0.000 0.773 105 S HN 0.900 nan 8.310 nan 0.000 0.507 106 R N 1.389 121.891 120.500 0.003 0.000 2.057 106 R HA 0.003 4.343 4.340 0.000 0.000 0.224 106 R C 2.461 178.763 176.300 0.004 0.000 1.136 106 R CA 1.550 57.651 56.100 0.002 0.000 0.968 106 R CB -0.392 29.909 30.300 0.002 0.000 0.863 106 R HN 0.591 nan 8.270 nan 0.000 0.433 107 S N -0.073 115.632 115.700 0.008 0.000 2.486 107 S HA 0.101 4.571 4.470 0.000 0.000 0.220 107 S C 1.237 175.851 174.600 0.023 0.000 1.011 107 S CA 0.399 58.607 58.200 0.013 0.000 0.921 107 S CB 0.077 63.285 63.200 0.014 0.000 0.785 107 S HN 0.477 nan 8.310 nan 0.000 0.517 108 L N -0.243 120.994 121.223 0.024 0.000 4.496 108 L HA -0.146 4.194 4.340 0.000 0.000 0.419 108 L C -0.265 176.656 176.870 0.084 0.000 1.139 108 L CA -0.090 54.771 54.840 0.036 0.000 0.975 108 L CB -1.975 40.093 42.059 0.016 0.000 2.099 108 L HN 0.404 nan 8.230 nan 0.000 0.818 109 L N 1.900 123.165 121.223 0.070 0.000 2.439 109 L HA 0.313 4.653 4.340 0.000 0.000 0.269 109 L C -1.294 175.618 176.870 0.070 0.000 1.179 109 L CA -1.441 53.447 54.840 0.079 0.000 0.828 109 L CB 0.298 42.371 42.059 0.024 0.000 1.106 109 L HN -0.158 nan 8.230 nan 0.000 0.467 110 P HA -0.032 nan 4.420 nan 0.000 0.271 110 P C -1.158 176.124 177.300 -0.030 0.000 1.218 110 P CA -0.275 62.825 63.100 0.000 0.000 0.780 110 P CB 0.816 32.410 31.700 -0.176 0.000 0.901 111 D N 3.820 124.213 120.400 -0.012 0.000 2.347 111 D HA 0.098 4.738 4.640 0.000 0.000 0.235 111 D C -1.236 175.044 176.300 -0.034 0.000 1.149 111 D CA -2.287 51.702 54.000 -0.019 0.000 0.850 111 D CB 1.036 41.831 40.800 -0.007 0.000 1.061 111 D HN 0.188 nan 8.370 nan 0.000 0.487 112 P HA -0.141 nan 4.420 nan 0.000 0.217 112 P C 1.591 178.869 177.300 -0.036 0.000 1.150 112 P CA 0.484 63.555 63.100 -0.048 0.000 0.832 112 P CB 0.537 32.208 31.700 -0.049 0.000 0.787 113 V N 1.221 121.119 119.914 -0.027 0.000 2.307 113 V HA -0.173 3.947 4.120 0.000 0.000 0.245 113 V C 2.728 178.810 176.094 -0.020 0.000 1.045 113 V CA 1.921 64.208 62.300 -0.022 0.000 1.024 113 V CB -1.168 30.645 31.823 -0.017 0.000 0.651 113 V HN 0.071 nan 8.190 nan 0.000 0.449 114 E N 0.087 120.276 120.200 -0.018 0.000 2.150 114 E HA -0.136 4.214 4.350 0.000 0.000 0.193 114 E C 2.318 178.906 176.600 -0.021 0.000 0.985 114 E CA 1.610 57.999 56.400 -0.017 0.000 0.814 114 E CB -0.596 29.097 29.700 -0.012 0.000 0.752 114 E HN 0.583 nan 8.360 nan 0.000 0.466 115 T N 1.826 116.366 114.554 -0.024 0.000 2.777 115 T HA -0.105 4.245 4.350 0.000 0.000 0.266 115 T C 1.831 176.513 174.700 -0.029 0.000 1.040 115 T CA 0.526 62.610 62.100 -0.027 0.000 1.141 115 T CB -0.162 68.683 68.868 -0.038 0.000 0.868 115 T HN -0.009 nan 8.240 nan 0.000 0.444 116 L N 1.413 122.618 121.223 -0.029 0.000 2.017 116 L HA 0.025 4.365 4.340 0.000 0.000 0.208 116 L C 2.381 179.239 176.870 -0.021 0.000 1.073 116 L CA 1.743 56.567 54.840 -0.026 0.000 0.745 116 L CB -0.712 41.332 42.059 -0.026 0.000 0.894 116 L HN 0.162 nan 8.230 nan 0.000 0.432 117 K N -1.045 119.343 120.400 -0.020 0.000 2.026 117 K HA -0.150 4.170 4.320 0.000 0.000 0.208 117 K C 1.987 178.574 176.600 -0.021 0.000 1.048 117 K CA 1.364 57.641 56.287 -0.017 0.000 0.929 117 K CB -0.109 32.382 32.500 -0.015 0.000 0.713 117 K HN 0.308 nan 8.250 nan 0.000 0.439 118 A N 0.493 123.296 122.820 -0.029 0.000 1.930 118 A HA -0.106 4.214 4.320 0.000 0.000 0.217 118 A C 2.150 179.704 177.584 -0.050 0.000 1.175 118 A CA 1.909 53.918 52.037 -0.045 0.000 0.627 118 A CB -0.566 18.402 19.000 -0.054 0.000 0.815 118 A HN 0.359 nan 8.150 nan 0.000 0.443 119 S N -0.632 115.048 115.700 -0.035 0.000 2.368 119 S HA -0.190 4.280 4.470 0.000 0.000 0.225 119 S C 1.961 176.558 174.600 -0.005 0.000 1.030 119 S CA 1.444 59.631 58.200 -0.022 0.000 0.999 119 S CB -0.285 62.907 63.200 -0.014 0.000 0.844 119 S HN 0.745 nan 8.310 nan 0.000 0.459 120 E N 0.691 120.888 120.200 -0.006 0.000 2.077 120 E HA -0.248 4.102 4.350 0.000 0.000 0.193 120 E C 2.219 178.829 176.600 0.016 0.000 0.989 120 E CA 1.177 57.580 56.400 0.006 0.000 0.800 120 E CB -0.103 29.597 29.700 -0.000 0.000 0.746 120 E HN 0.344 nan 8.360 nan 0.000 0.452 121 Q N 0.657 120.459 119.800 0.004 0.000 2.079 121 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 121 Q C 2.119 178.136 176.000 0.028 0.000 0.974 121 Q CA 1.435 57.245 55.803 0.012 0.000 0.840 121 Q CB -0.226 28.509 28.738 -0.006 0.000 0.898 121 Q HN 0.375 nan 8.270 nan 0.000 0.430 122 L N -0.359 120.854 121.223 -0.016 0.000 2.201 122 L HA -0.105 4.235 4.340 0.000 0.000 0.212 122 L C 2.181 179.155 176.870 0.175 0.000 1.105 122 L CA 0.548 55.372 54.840 -0.026 0.000 0.775 122 L CB -0.301 41.598 42.059 -0.267 0.000 0.913 122 L HN 0.271 nan 8.230 nan 0.000 0.440 123 L N -0.445 120.854 121.223 0.126 0.000 2.109 123 L HA -0.180 4.160 4.340 0.000 0.000 0.207 123 L C 2.597 179.554 176.870 0.145 0.000 1.086 123 L CA 1.114 56.051 54.840 0.161 0.000 0.760 123 L CB -0.359 41.761 42.059 0.101 0.000 0.910 123 L HN 0.310 nan 8.230 nan 0.000 0.437 124 E N 0.548 120.813 120.200 0.108 0.000 2.204 124 E HA -0.226 4.124 4.350 0.000 0.000 0.194 124 E C 1.483 178.151 176.600 0.112 0.000 0.989 124 E CA 0.975 57.429 56.400 0.089 0.000 0.824 124 E CB 0.179 29.917 29.700 0.063 0.000 0.756 124 E HN 0.514 nan 8.360 nan 0.000 0.477 125 E N -1.118 119.187 120.200 0.175 0.000 2.489 125 E HA 0.059 4.409 4.350 0.000 0.000 0.193 125 E C 0.734 177.437 176.600 0.171 0.000 1.057 125 E CA 0.313 56.840 56.400 0.212 0.000 0.866 125 E CB 0.505 30.409 29.700 0.341 0.000 0.916 125 E HN 0.455 nan 8.360 nan 0.000 0.500 126 G N 0.893 109.790 108.800 0.161 0.000 2.141 126 G HA2 -0.266 3.694 3.960 0.000 0.000 0.231 126 G HA3 -0.266 3.694 3.960 0.000 0.000 0.231 126 G C -0.026 174.879 174.900 0.010 0.000 0.984 126 G CA -0.323 44.809 45.100 0.054 0.000 0.660 126 G HN 0.151 nan 8.290 nan 0.000 0.525 127 F N 0.403 120.372 119.950 0.031 0.000 2.380 127 F HA 0.607 5.134 4.527 0.000 0.000 0.325 127 F C 1.129 176.920 175.800 -0.015 0.000 1.136 127 F CA -0.964 57.041 58.000 0.009 0.000 1.171 127 F CB 0.582 39.593 39.000 0.018 0.000 1.230 127 F HN -0.111 nan 8.300 nan 0.000 0.554 128 I N 3.162 123.788 120.570 0.093 0.000 2.301 128 I HA 0.193 4.363 4.170 0.000 0.000 0.292 128 I C -0.397 175.775 176.117 0.092 0.000 1.046 128 I CA -0.372 60.797 61.300 -0.220 0.000 1.282 128 I CB 0.541 38.383 38.000 -0.264 0.000 1.409 128 I HN 0.111 nan 8.210 nan 0.000 0.484 129 V N 8.150 128.251 119.914 0.311 0.000 2.398 129 V HA 0.416 4.536 4.120 0.000 0.000 0.286 129 V C -0.157 176.044 176.094 0.177 0.000 1.026 129 V CA -0.624 61.807 62.300 0.219 0.000 0.868 129 V CB 1.975 33.906 31.823 0.181 0.000 0.982 129 V HN 0.372 nan 8.190 nan 0.000 0.443 130 L N 7.886 129.162 121.223 0.088 0.000 2.388 130 L HA 0.490 4.830 4.340 0.000 0.000 0.267 130 L C -2.423 174.470 176.870 0.038 0.000 0.995 130 L CA -1.234 53.644 54.840 0.062 0.000 0.864 130 L CB 2.026 44.110 42.059 0.042 0.000 1.216 130 L HN 0.439 nan 8.230 nan 0.000 0.430 131 P HA 0.113 nan 4.420 nan 0.000 0.285 131 P C -1.244 176.087 177.300 0.052 0.000 1.259 131 P CA -0.468 62.649 63.100 0.028 0.000 0.794 131 P CB 1.018 32.716 31.700 -0.003 0.000 0.940 132 Y N 3.011 123.285 120.300 -0.042 0.000 2.359 132 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 132 Y C 0.007 175.886 175.900 -0.036 0.000 1.058 132 Y CA 0.503 58.578 58.100 -0.042 0.000 1.244 132 Y CB 0.700 39.130 38.460 -0.050 0.000 1.187 132 Y HN 0.427 nan 8.280 nan 0.000 0.510 133 T N 3.403 117.586 114.554 -0.617 0.000 2.696 133 T HA 0.582 4.932 4.350 0.000 0.000 0.291 133 T C -0.461 173.901 174.700 -0.562 0.000 1.095 133 T CA -0.161 61.623 62.100 -0.526 0.000 1.026 133 T CB 0.529 69.257 68.868 -0.232 0.000 1.390 133 T HN 0.825 nan 8.240 nan 0.000 0.513 134 S N 0.382 115.883 115.700 -0.333 0.000 2.607 134 S HA 0.356 4.826 4.470 0.000 0.000 0.272 134 S C 0.233 174.749 174.600 -0.141 0.000 1.166 134 S CA 0.167 58.234 58.200 -0.222 0.000 1.021 134 S CB 0.257 63.370 63.200 -0.144 0.000 1.113 134 S HN 0.805 nan 8.310 nan 0.000 0.531 135 D N -1.142 119.207 120.400 -0.085 0.000 2.395 135 D HA 0.141 4.781 4.640 0.000 0.000 0.226 135 D C -0.312 175.972 176.300 -0.027 0.000 1.146 135 D CA -0.414 53.556 54.000 -0.050 0.000 0.830 135 D CB -0.518 40.263 40.800 -0.033 0.000 0.958 135 D HN 0.471 nan 8.370 nan 0.000 0.501 136 D N 0.991 121.365 120.400 -0.044 0.000 2.382 136 D HA -0.044 4.596 4.640 0.000 0.000 0.259 136 D C 1.371 177.655 176.300 -0.027 0.000 1.224 136 D CA -0.141 53.840 54.000 -0.033 0.000 0.894 136 D CB 1.644 42.416 40.800 -0.046 0.000 1.127 136 D HN -0.129 nan 8.370 nan 0.000 0.487 137 V N 4.426 124.334 119.914 -0.010 0.000 2.261 137 V HA -0.243 3.877 4.120 0.000 0.000 0.246 137 V C 2.470 178.543 176.094 -0.034 0.000 1.047 137 V CA 1.192 63.488 62.300 -0.007 0.000 1.015 137 V CB -0.355 31.462 31.823 -0.009 0.000 0.642 137 V HN 0.551 nan 8.190 nan 0.000 0.446 138 V N -0.260 119.624 119.914 -0.051 0.000 2.515 138 V HA -0.189 3.931 4.120 0.000 0.000 0.250 138 V C 2.345 178.413 176.094 -0.043 0.000 1.058 138 V CA 1.663 63.932 62.300 -0.052 0.000 1.064 138 V CB -0.596 31.193 31.823 -0.057 0.000 0.675 138 V HN 0.508 nan 8.190 nan 0.000 0.461 139 L N 1.325 122.522 121.223 -0.043 0.000 2.042 139 L HA -0.130 4.210 4.340 0.000 0.000 0.210 139 L C 2.474 179.317 176.870 -0.045 0.000 1.076 139 L CA 2.396 57.208 54.840 -0.046 0.000 0.749 139 L CB -0.965 41.062 42.059 -0.054 0.000 0.893 139 L HN 0.218 nan 8.230 nan 0.000 0.432 140 A N -0.441 122.353 122.820 -0.043 0.000 1.908 140 A HA -0.273 4.047 4.320 0.000 0.000 0.218 140 A C 2.570 180.136 177.584 -0.031 0.000 1.181 140 A CA 1.949 53.963 52.037 -0.039 0.000 0.627 140 A CB -0.694 18.288 19.000 -0.029 0.000 0.818 140 A HN 0.522 nan 8.150 nan 0.000 0.445 141 R N -0.604 119.879 120.500 -0.029 0.000 2.092 141 R HA -0.123 4.217 4.340 0.000 0.000 0.231 141 R C 1.904 178.187 176.300 -0.029 0.000 1.119 141 R CA 1.361 57.445 56.100 -0.026 0.000 0.970 141 R CB -0.106 30.177 30.300 -0.028 0.000 0.864 141 R HN 0.285 nan 8.270 nan 0.000 0.440 142 K N 0.685 121.066 120.400 -0.032 0.000 2.063 142 K HA -0.150 4.170 4.320 0.000 0.000 0.208 142 K C 2.114 178.696 176.600 -0.030 0.000 1.048 142 K CA 1.164 57.432 56.287 -0.031 0.000 0.928 142 K CB -0.388 32.092 32.500 -0.032 0.000 0.713 142 K HN 0.276 nan 8.250 nan 0.000 0.442 143 L N 1.043 122.246 121.223 -0.033 0.000 2.017 143 L HA -0.184 4.156 4.340 0.000 0.000 0.208 143 L C 2.374 179.224 176.870 -0.033 0.000 1.073 143 L CA 1.328 56.149 54.840 -0.032 0.000 0.745 143 L CB -0.388 41.650 42.059 -0.035 0.000 0.894 143 L HN 0.246 nan 8.230 nan 0.000 0.432 144 E N 0.085 120.265 120.200 -0.033 0.000 2.085 144 E HA -0.258 4.092 4.350 0.000 0.000 0.194 144 E C 1.984 178.560 176.600 -0.041 0.000 0.994 144 E CA 1.366 57.743 56.400 -0.037 0.000 0.801 144 E CB -0.125 29.558 29.700 -0.028 0.000 0.743 144 E HN 0.556 nan 8.360 nan 0.000 0.453 145 E N 0.564 120.744 120.200 -0.033 0.000 2.265 145 E HA -0.141 4.209 4.350 0.000 0.000 0.196 145 E C 2.029 178.611 176.600 -0.031 0.000 0.996 145 E CA 0.454 56.836 56.400 -0.030 0.000 0.832 145 E CB -0.034 29.651 29.700 -0.024 0.000 0.756 145 E HN 0.293 nan 8.360 nan 0.000 0.491 146 L N -0.625 120.578 121.223 -0.032 0.000 2.217 146 L HA 0.000 4.340 4.340 0.000 0.000 0.211 146 L C 1.545 178.391 176.870 -0.040 0.000 1.107 146 L CA 0.870 55.693 54.840 -0.028 0.000 0.783 146 L CB -0.099 41.946 42.059 -0.022 0.000 0.919 146 L HN 0.358 nan 8.230 nan 0.000 0.442 147 G N 0.089 108.848 108.800 -0.067 0.000 2.148 147 G HA2 -0.194 3.766 3.960 0.000 0.000 0.157 147 G HA3 -0.194 3.766 3.960 0.000 0.000 0.157 147 G C 0.245 175.009 174.900 -0.226 0.000 1.012 147 G CA -0.083 44.944 45.100 -0.122 0.000 0.677 147 G HN 0.146 nan 8.290 nan 0.000 0.506 148 V N -2.122 117.705 119.914 -0.145 0.000 2.999 148 V HA 0.481 4.601 4.120 0.000 0.000 0.307 148 V C 1.418 177.377 176.094 -0.225 0.000 1.084 148 V CA 0.998 63.224 62.300 -0.122 0.000 1.155 148 V CB 0.552 32.363 31.823 -0.019 0.000 0.975 148 V HN 0.295 nan 8.190 nan 0.000 0.490 149 H N 2.131 121.224 119.070 0.038 0.000 2.548 149 H HA 0.709 5.264 4.556 -0.000 0.000 0.265 149 H C 0.675 176.028 175.328 0.042 0.000 0.969 149 H CA 0.974 57.049 56.048 0.046 0.000 1.155 149 H CB 0.346 30.146 29.762 0.063 0.000 1.394 149 H HN 1.135 nan 8.280 nan 0.000 0.570 150 A N 0.392 123.275 122.820 0.104 0.000 2.583 150 A HA 0.530 4.850 4.320 0.000 0.000 0.292 150 A C -1.032 176.572 177.584 0.034 0.000 1.045 150 A CA -0.853 51.223 52.037 0.065 0.000 0.672 150 A CB 0.629 19.673 19.000 0.073 0.000 1.283 150 A HN 0.216 nan 8.150 nan 0.000 0.419 154 G N 0.187 108.966 108.800 -0.035 0.000 2.415 154 G HA2 0.478 4.438 3.960 0.000 0.000 0.269 154 G HA3 0.478 4.438 3.960 0.000 0.000 0.269 154 G C 0.845 175.762 174.900 0.029 0.000 1.209 154 G CA -0.044 45.117 45.100 0.102 0.000 0.835 154 G HN 0.658 nan 8.290 nan 0.000 0.534 155 A N 1.658 124.496 122.820 0.031 0.000 1.898 155 A HA 0.341 4.661 4.320 0.000 0.000 0.216 155 A C 1.666 179.255 177.584 0.007 0.000 1.181 155 A CA 1.831 53.866 52.037 -0.003 0.000 0.620 155 A CB -0.330 18.667 19.000 -0.004 0.000 0.819 155 A HN 1.680 nan 8.150 nan 0.000 0.442 156 S N -3.238 112.480 115.700 0.030 0.000 2.661 156 S HA 0.573 5.043 4.470 0.000 0.000 0.268 156 S C -3.400 171.231 174.600 0.052 0.000 1.162 156 S CA -1.454 56.764 58.200 0.029 0.000 0.817 156 S CB 0.616 63.829 63.200 0.021 0.000 1.141 156 S HN -0.059 nan 8.310 nan 0.000 0.477 157 P HA 0.237 nan 4.420 nan 0.000 0.266 157 P C -0.469 176.855 177.300 0.040 0.000 1.193 157 P CA -0.086 63.047 63.100 0.055 0.000 0.770 157 P CB 0.049 31.768 31.700 0.032 0.000 0.836 158 I N 1.940 122.533 120.570 0.038 0.000 2.821 158 I HA -0.065 4.105 4.170 0.000 0.000 0.294 158 I C 1.664 177.764 176.117 -0.030 0.000 1.210 158 I CA 1.295 62.580 61.300 -0.025 0.000 1.430 158 I CB -0.690 37.262 38.000 -0.080 0.000 1.356 158 I HN 0.740 nan 8.210 nan 0.000 0.563 159 G N 4.023 112.799 108.800 -0.040 0.000 2.168 159 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 159 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 159 G C 1.087 175.973 174.900 -0.024 0.000 0.977 159 G CA 0.778 45.855 45.100 -0.039 0.000 0.659 159 G HN 0.789 nan 8.290 nan 0.000 0.533 160 S N -0.435 115.258 115.700 -0.012 0.000 2.428 160 S HA 0.320 4.790 4.470 0.000 0.000 0.230 160 S C 2.466 177.062 174.600 -0.006 0.000 1.014 160 S CA 1.542 59.739 58.200 -0.005 0.000 0.957 160 S CB -0.310 62.892 63.200 0.004 0.000 0.784 160 S HN 2.359 nan 8.310 nan 0.000 0.499 161 G N 1.046 109.841 108.800 -0.007 0.000 2.168 161 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 161 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 161 G C 0.604 175.506 174.900 0.004 0.000 0.997 161 G CA 0.673 45.770 45.100 -0.005 0.000 0.708 161 G HN 0.611 nan 8.290 nan 0.000 0.520 162 Q N -0.495 119.311 119.800 0.009 0.000 2.424 162 Q HA 0.382 4.722 4.340 0.000 0.000 0.204 162 Q C 1.783 177.800 176.000 0.028 0.000 0.933 162 Q CA 0.604 56.417 55.803 0.016 0.000 0.929 162 Q CB 0.334 29.081 28.738 0.016 0.000 1.037 162 Q HN 1.589 nan 8.270 nan 0.000 0.511 163 G N 2.029 110.846 108.800 0.028 0.000 2.632 163 G HA2 -0.277 3.683 3.960 0.000 0.000 0.224 163 G HA3 -0.277 3.683 3.960 0.000 0.000 0.224 163 G C -0.131 174.790 174.900 0.035 0.000 1.341 163 G CA -0.298 44.828 45.100 0.043 0.000 0.880 163 G HN 0.432 nan 8.290 nan 0.000 0.566 164 I N -0.472 120.123 120.570 0.042 0.000 2.379 164 I HA 0.558 4.728 4.170 0.000 0.000 0.290 164 I C 1.268 177.397 176.117 0.019 0.000 1.063 164 I CA -0.763 60.531 61.300 -0.009 0.000 1.351 164 I CB 0.534 38.460 38.000 -0.123 0.000 1.410 164 I HN 0.527 nan 8.210 nan 0.000 0.505 165 L N 4.564 125.791 121.223 0.007 0.000 2.375 165 L HA 0.157 4.497 4.340 0.000 0.000 0.215 165 L C 0.808 177.684 176.870 0.010 0.000 1.108 165 L CA 0.527 55.377 54.840 0.017 0.000 0.830 165 L CB -0.340 41.727 42.059 0.013 0.000 0.959 165 L HN 0.744 nan 8.230 nan 0.000 0.457 166 N N -0.423 118.268 118.700 -0.014 0.000 2.790 166 N HA 0.188 4.928 4.740 0.000 0.000 0.256 166 N C -2.100 173.374 175.510 -0.061 0.000 1.409 166 N CA -1.541 51.498 53.050 -0.018 0.000 0.799 166 N CB 1.152 39.636 38.487 -0.006 0.000 1.170 166 N HN -0.182 nan 8.380 nan 0.000 0.507 167 P HA -0.129 nan 4.420 nan 0.000 0.218 167 P C 1.631 178.831 177.300 -0.166 0.000 1.148 167 P CA 0.502 63.501 63.100 -0.167 0.000 0.822 167 P CB 0.560 32.210 31.700 -0.084 0.000 0.784 168 L N -0.197 120.946 121.223 -0.133 0.000 1.994 168 L HA -0.168 4.172 4.340 0.000 0.000 0.208 168 L C 1.776 178.484 176.870 -0.269 0.000 1.071 168 L CA 2.072 56.766 54.840 -0.245 0.000 0.745 168 L CB -1.501 40.472 42.059 -0.144 0.000 0.892 168 L HN -0.150 nan 8.230 nan 0.000 0.431 169 N N -0.655 118.026 118.700 -0.032 0.000 2.120 169 N HA -0.190 4.550 4.740 0.000 0.000 0.188 169 N C 1.673 177.205 175.510 0.038 0.000 1.024 169 N CA 1.500 54.620 53.050 0.117 0.000 0.852 169 N CB -0.542 37.998 38.487 0.088 0.000 1.003 169 N HN 0.321 nan 8.380 nan 0.000 0.424 170 L N 0.466 121.653 121.223 -0.060 0.000 2.083 170 L HA -0.017 4.323 4.340 0.000 0.000 0.209 170 L C 1.899 178.711 176.870 -0.096 0.000 1.083 170 L CA 1.556 56.345 54.840 -0.084 0.000 0.752 170 L CB -0.876 41.096 42.059 -0.145 0.000 0.899 170 L HN 0.023 nan 8.230 nan 0.000 0.433 171 S N -0.749 114.850 115.700 -0.168 0.000 2.368 171 S HA -0.127 4.343 4.470 0.000 0.000 0.225 171 S C 1.739 176.276 174.600 -0.106 0.000 1.030 171 S CA 1.411 59.497 58.200 -0.190 0.000 0.999 171 S CB -0.466 62.550 63.200 -0.307 0.000 0.844 171 S HN 0.435 nan 8.310 nan 0.000 0.459 172 F N 1.585 121.519 119.950 -0.028 0.000 2.134 172 F HA 0.027 4.554 4.527 0.000 0.000 0.299 172 F C 2.063 177.848 175.800 -0.026 0.000 1.097 172 F CA 0.234 58.222 58.000 -0.021 0.000 1.264 172 F CB -0.829 38.158 39.000 -0.021 0.000 1.001 172 F HN 0.157 nan 8.300 nan 0.000 0.479 173 I N 0.537 121.203 120.570 0.160 0.000 2.179 173 I HA -0.307 3.863 4.170 0.000 0.000 0.242 173 I C 2.452 178.590 176.117 0.035 0.000 1.088 173 I CA 1.564 62.904 61.300 0.068 0.000 1.357 173 I CB -0.610 37.404 38.000 0.024 0.000 1.051 173 I HN 0.128 nan 8.210 nan 0.000 0.409 174 I N -0.848 119.728 120.570 0.009 0.000 2.252 174 I HA -0.223 3.947 4.170 0.000 0.000 0.245 174 I C 2.056 178.185 176.117 0.019 0.000 1.102 174 I CA 1.692 62.986 61.300 -0.011 0.000 1.385 174 I CB -0.842 37.123 38.000 -0.058 0.000 1.064 174 I HN 0.195 nan 8.210 nan 0.000 0.414 175 E N 1.098 121.325 120.200 0.045 0.000 2.268 175 E HA -0.218 4.132 4.350 0.000 0.000 0.195 175 E C 2.178 178.819 176.600 0.068 0.000 0.995 175 E CA 1.361 57.801 56.400 0.067 0.000 0.836 175 E CB -0.032 29.721 29.700 0.089 0.000 0.763 175 E HN 0.775 nan 8.360 nan 0.000 0.491 176 Q N -0.088 119.752 119.800 0.066 0.000 2.396 176 Q HA 0.257 4.597 4.340 0.000 0.000 0.209 176 Q C 0.612 176.628 176.000 0.027 0.000 0.906 176 Q CA 0.091 55.921 55.803 0.045 0.000 0.927 176 Q CB 0.321 29.082 28.738 0.039 0.000 1.069 176 Q HN 0.016 nan 8.270 nan 0.000 0.523 177 A N 1.601 124.435 122.820 0.024 0.000 2.483 177 A HA 0.097 4.417 4.320 0.000 0.000 0.238 177 A C 0.318 177.912 177.584 0.016 0.000 1.070 177 A CA 0.061 52.106 52.037 0.014 0.000 0.770 177 A CB 0.397 19.402 19.000 0.009 0.000 1.008 177 A HN 0.352 nan 8.150 nan 0.000 0.497 178 K N 0.178 120.584 120.400 0.010 0.000 2.402 178 K HA 0.270 4.590 4.320 0.000 0.000 0.204 178 K C -0.245 176.363 176.600 0.014 0.000 1.056 178 K CA 0.408 56.701 56.287 0.011 0.000 1.069 178 K CB 0.738 33.240 32.500 0.004 0.000 0.888 178 K HN 0.699 nan 8.250 nan 0.000 0.546 179 V N -1.678 118.244 119.914 0.014 0.000 3.102 179 V HA 0.586 4.706 4.120 0.000 0.000 0.312 179 V C -2.837 173.274 176.094 0.029 0.000 1.135 179 V CA -2.857 59.458 62.300 0.025 0.000 1.022 179 V CB 1.641 33.474 31.823 0.016 0.000 1.056 179 V HN -0.136 nan 8.190 nan 0.000 0.436 180 P HA 0.202 nan 4.420 nan 0.000 0.267 180 P C -0.738 176.571 177.300 0.016 0.000 1.200 180 P CA 0.139 63.260 63.100 0.034 0.000 0.772 180 P CB 1.016 32.750 31.700 0.056 0.000 0.855 181 V N 4.778 124.690 119.914 -0.004 0.000 2.378 181 V HA 0.390 4.510 4.120 0.000 0.000 0.288 181 V C 0.398 176.476 176.094 -0.026 0.000 1.016 181 V CA -0.575 61.715 62.300 -0.018 0.000 0.840 181 V CB 1.409 33.213 31.823 -0.033 0.000 0.994 181 V HN 0.510 nan 8.190 nan 0.000 0.431 182 I N 5.662 126.221 120.570 -0.018 0.000 2.410 182 I HA 0.522 4.692 4.170 0.000 0.000 0.286 182 I C -0.472 175.637 176.117 -0.014 0.000 1.009 182 I CA -0.653 60.635 61.300 -0.021 0.000 1.111 182 I CB 1.726 39.715 38.000 -0.020 0.000 1.262 182 I HN 0.351 nan 8.210 nan 0.000 0.443 183 V N 6.743 126.642 119.914 -0.026 0.000 2.485 183 V HA 0.093 4.213 4.120 0.000 0.000 0.287 183 V C 0.071 176.170 176.094 0.009 0.000 1.022 183 V CA 0.250 62.540 62.300 -0.017 0.000 1.067 183 V CB 0.631 32.430 31.823 -0.041 0.000 0.967 183 V HN 0.659 nan 8.190 nan 0.000 0.479 184 D N 4.630 125.061 120.400 0.052 0.000 2.425 184 D HA 0.614 5.254 4.640 0.000 0.000 0.240 184 D C 0.111 176.452 176.300 0.069 0.000 1.080 184 D CA 0.817 54.857 54.000 0.066 0.000 0.836 184 D CB 1.534 42.417 40.800 0.138 0.000 1.125 184 D HN 1.022 nan 8.370 nan 0.000 0.525 185 A N 2.309 125.129 122.820 0.001 0.000 6.861 185 A HA 0.239 4.559 4.320 0.000 0.000 0.278 185 A C 1.332 178.925 177.584 0.014 0.000 2.084 185 A CA 1.151 53.177 52.037 -0.019 0.000 0.701 185 A CB -1.566 17.385 19.000 -0.082 0.000 1.283 185 A HN 1.814 nan 8.150 nan 0.000 0.398 186 G N -2.118 106.682 108.800 -0.000 0.000 2.176 186 G HA2 -0.088 3.872 3.960 0.000 0.000 0.253 186 G HA3 -0.088 3.872 3.960 0.000 0.000 0.253 186 G C 0.192 175.096 174.900 0.007 0.000 0.979 186 G CA 0.461 45.568 45.100 0.011 0.000 0.641 186 G HN 1.824 nan 8.290 nan 0.000 0.530 187 I N 1.197 121.768 120.570 0.000 0.000 2.575 187 I HA 0.477 4.647 4.170 0.000 0.000 0.285 187 I C 1.607 177.724 176.117 -0.001 0.000 1.085 187 I CA 1.079 62.382 61.300 0.004 0.000 1.403 187 I CB 0.984 38.985 38.000 0.002 0.000 1.409 187 I HN 0.127 nan 8.210 nan 0.000 0.557 188 G N 4.005 112.809 108.800 0.007 0.000 2.707 188 G HA2 0.183 4.143 3.960 0.000 0.000 0.198 188 G HA3 0.183 4.143 3.960 0.000 0.000 0.198 188 G C 0.206 175.107 174.900 0.002 0.000 1.065 188 G CA 0.511 45.611 45.100 0.000 0.000 0.763 188 G HN 0.648 nan 8.290 nan 0.000 0.625 189 S N -1.163 114.544 115.700 0.012 0.000 2.656 189 S HA 0.565 5.035 4.470 0.000 0.000 0.273 189 S C -2.643 171.970 174.600 0.021 0.000 1.168 189 S CA -0.867 57.340 58.200 0.013 0.000 0.817 189 S CB 1.720 64.927 63.200 0.011 0.000 1.146 189 S HN -0.153 nan 8.310 nan 0.000 0.475 190 P HA -0.175 nan 4.420 nan 0.000 0.216 190 P C 1.337 178.657 177.300 0.034 0.000 1.150 190 P CA 1.824 64.939 63.100 0.026 0.000 0.843 190 P CB -0.123 31.590 31.700 0.021 0.000 0.787 191 K N -0.641 119.777 120.400 0.029 0.000 2.152 191 K HA -0.177 4.143 4.320 0.000 0.000 0.206 191 K C 1.248 177.895 176.600 0.078 0.000 1.048 191 K CA 1.826 58.133 56.287 0.033 0.000 0.933 191 K CB -0.820 31.685 32.500 0.008 0.000 0.721 191 K HN 0.099 nan 8.250 nan 0.000 0.447 192 D N 1.518 121.967 120.400 0.080 0.000 2.123 192 D HA -0.063 4.577 4.640 0.000 0.000 0.200 192 D C 2.117 178.476 176.300 0.097 0.000 0.976 192 D CA 1.472 55.540 54.000 0.114 0.000 0.831 192 D CB -0.207 40.635 40.800 0.071 0.000 0.974 192 D HN 0.411 nan 8.370 nan 0.000 0.469 193 A N 1.378 124.235 122.820 0.061 0.000 1.898 193 A HA -0.005 4.315 4.320 0.000 0.000 0.216 193 A C 2.343 179.961 177.584 0.057 0.000 1.181 193 A CA 2.073 54.135 52.037 0.042 0.000 0.620 193 A CB -0.666 18.352 19.000 0.030 0.000 0.819 193 A HN 0.230 nan 8.150 nan 0.000 0.442 194 A N -1.453 121.412 122.820 0.075 0.000 1.902 194 A HA -0.121 4.199 4.320 0.000 0.000 0.217 194 A C 2.166 179.838 177.584 0.147 0.000 1.181 194 A CA 1.687 53.775 52.037 0.086 0.000 0.623 194 A CB -0.823 18.218 19.000 0.069 0.000 0.818 194 A HN 0.629 nan 8.150 nan 0.000 0.443 195 Y N 0.925 121.224 120.300 -0.002 0.000 2.165 195 Y HA 0.068 4.618 4.550 0.000 0.000 0.286 195 Y C 1.805 177.692 175.900 -0.021 0.000 1.155 195 Y CA 0.164 58.260 58.100 -0.006 0.000 1.164 195 Y CB -1.174 37.282 38.460 -0.007 0.000 0.978 195 Y HN 0.388 nan 8.280 nan 0.000 0.513 199 L N 0.332 121.540 121.223 -0.025 0.000 2.492 199 L HA 0.211 4.551 4.340 0.000 0.000 0.223 199 L C 1.314 178.054 176.870 -0.215 0.000 1.132 199 L CA 1.139 55.928 54.840 -0.085 0.000 0.850 199 L CB 0.286 42.223 42.059 -0.203 0.000 0.966 199 L HN 0.417 nan 8.230 nan 0.000 0.454 200 G N -0.409 108.065 108.800 -0.542 0.000 2.154 200 G HA2 -0.168 3.792 3.960 0.000 0.000 0.186 200 G HA3 -0.168 3.792 3.960 0.000 0.000 0.186 200 G C 0.322 174.905 174.900 -0.529 0.000 1.000 200 G CA -0.202 44.292 45.100 -1.010 0.000 0.664 200 G HN 0.416 nan 8.290 nan 0.000 0.513 201 A N 0.134 122.754 122.820 -0.333 0.000 2.425 201 A HA 0.538 4.858 4.320 0.000 0.000 0.242 201 A C 1.127 178.614 177.584 -0.161 0.000 1.077 201 A CA 0.736 52.658 52.037 -0.191 0.000 0.781 201 A CB 0.309 19.227 19.000 -0.136 0.000 1.020 201 A HN 0.234 nan 8.150 nan 0.000 0.494 202 D N 0.546 120.894 120.400 -0.087 0.000 2.347 202 D HA 0.234 4.874 4.640 0.000 0.000 0.213 202 D C 0.823 177.111 176.300 -0.018 0.000 0.985 202 D CA 1.513 55.490 54.000 -0.038 0.000 0.879 202 D CB 0.409 41.208 40.800 -0.001 0.000 0.919 202 D HN 0.764 nan 8.370 nan 0.000 0.526 203 G N -0.464 108.316 108.800 -0.033 0.000 2.349 203 G HA2 0.395 4.355 3.960 0.000 0.000 0.294 203 G HA3 0.395 4.355 3.960 0.000 0.000 0.294 203 G C -1.908 172.974 174.900 -0.030 0.000 1.380 203 G CA -0.546 44.540 45.100 -0.023 0.000 0.811 203 G HN -0.041 nan 8.290 nan 0.000 0.519 204 V N 0.178 120.078 119.914 -0.023 0.000 2.760 204 V HA 0.654 4.774 4.120 0.000 0.000 0.309 204 V C -0.613 175.468 176.094 -0.022 0.000 1.077 204 V CA -0.690 61.597 62.300 -0.020 0.000 0.910 204 V CB 1.866 33.682 31.823 -0.012 0.000 1.008 204 V HN 0.841 nan 8.190 nan 0.000 0.424 205 L N 5.575 126.785 121.223 -0.022 0.000 2.287 205 L HA 0.721 5.061 4.340 0.000 0.000 0.287 205 L C -1.268 175.585 176.870 -0.028 0.000 1.022 205 L CA -0.233 54.588 54.840 -0.031 0.000 0.814 205 L CB 0.951 42.987 42.059 -0.039 0.000 1.217 205 L HN 0.574 nan 8.230 nan 0.000 0.420 206 L N 4.242 125.450 121.223 -0.024 0.000 2.333 206 L HA 0.620 4.960 4.340 0.000 0.000 0.263 206 L C -0.535 176.317 176.870 -0.030 0.000 1.014 206 L CA -0.563 54.263 54.840 -0.025 0.000 0.820 206 L CB 1.972 44.026 42.059 -0.009 0.000 1.352 206 L HN 0.750 nan 8.230 nan 0.000 0.421 207 N N -1.892 116.777 118.700 -0.053 0.000 3.085 207 N HA -0.049 4.691 4.740 0.000 0.000 0.270 207 N C 1.126 176.554 175.510 -0.137 0.000 1.319 207 N CA 0.392 53.394 53.050 -0.079 0.000 1.379 207 N CB -0.500 37.937 38.487 -0.083 0.000 0.903 207 N HN 0.507 nan 8.380 nan 0.000 1.080 208 T N -1.788 112.687 114.554 -0.133 0.000 2.803 208 T HA 0.046 4.396 4.350 0.000 0.000 0.269 208 T C 1.915 176.542 174.700 -0.123 0.000 1.052 208 T CA 1.474 63.485 62.100 -0.148 0.000 1.136 208 T CB -0.844 67.957 68.868 -0.113 0.000 0.864 208 T HN 0.527 nan 8.240 nan 0.000 0.467 209 A N 0.713 123.483 122.820 -0.084 0.000 2.024 209 A HA 0.086 4.406 4.320 0.000 0.000 0.220 209 A C 2.520 180.069 177.584 -0.059 0.000 1.164 209 A CA 1.679 53.682 52.037 -0.057 0.000 0.643 209 A CB -0.769 18.212 19.000 -0.032 0.000 0.806 209 A HN 0.480 nan 8.150 nan 0.000 0.451 210 V N -0.112 119.756 119.914 -0.077 0.000 2.436 210 V HA -0.109 4.011 4.120 0.000 0.000 0.240 210 V C 2.833 178.839 176.094 -0.147 0.000 1.040 210 V CA 1.808 64.077 62.300 -0.052 0.000 1.052 210 V CB -0.606 31.231 31.823 0.023 0.000 0.707 210 V HN 0.731 nan 8.190 nan 0.000 0.469 211 S N 1.265 116.719 115.700 -0.411 0.000 2.423 211 S HA -0.066 4.404 4.470 0.000 0.000 0.231 211 S C 1.847 176.243 174.600 -0.340 0.000 1.014 211 S CA 1.381 59.129 58.200 -0.753 0.000 0.965 211 S CB -0.588 61.877 63.200 -1.226 0.000 0.785 211 S HN 0.566 nan 8.310 nan 0.000 0.495 212 G N 0.761 109.430 108.800 -0.219 0.000 2.985 212 G HA2 0.521 4.481 3.960 0.000 0.000 0.209 212 G HA3 0.521 4.481 3.960 0.000 0.000 0.209 212 G C 0.437 175.288 174.900 -0.081 0.000 1.165 212 G CA 0.133 45.153 45.100 -0.133 0.000 0.776 212 G HN 0.799 nan 8.290 nan 0.000 0.541 213 A N 0.398 123.177 122.820 -0.068 0.000 2.366 213 A HA 0.394 4.714 4.320 0.000 0.000 0.249 213 A C 1.141 178.713 177.584 -0.020 0.000 1.084 213 A CA -0.091 51.926 52.037 -0.032 0.000 0.794 213 A CB 0.480 19.471 19.000 -0.015 0.000 1.034 213 A HN 0.112 nan 8.150 nan 0.000 0.491 214 D N -0.313 120.081 120.400 -0.011 0.000 2.219 214 D HA -0.056 4.584 4.640 0.000 0.000 0.205 214 D C -0.142 176.162 176.300 0.006 0.000 0.970 214 D CA 1.524 55.521 54.000 -0.005 0.000 0.851 214 D CB 0.241 41.039 40.800 -0.004 0.000 0.943 214 D HN 0.547 nan 8.370 nan 0.000 0.488 215 D N -0.990 119.418 120.400 0.013 0.000 2.400 215 D HA 0.153 4.793 4.640 0.000 0.000 0.272 215 D C -1.979 174.347 176.300 0.042 0.000 1.220 215 D CA -2.001 52.014 54.000 0.025 0.000 0.897 215 D CB 1.541 42.353 40.800 0.020 0.000 1.134 215 D HN -0.194 nan 8.370 nan 0.000 0.507 216 P HA -0.162 nan 4.420 nan 0.000 0.216 216 P C 1.679 179.055 177.300 0.127 0.000 1.153 216 P CA 0.642 63.819 63.100 0.127 0.000 0.858 216 P CB 0.530 32.382 31.700 0.253 0.000 0.789 217 V N -0.253 119.714 119.914 0.089 0.000 2.295 217 V HA -0.217 3.903 4.120 0.000 0.000 0.246 217 V C 1.683 177.805 176.094 0.046 0.000 1.049 217 V CA 1.354 63.687 62.300 0.055 0.000 1.024 217 V CB -0.976 30.865 31.823 0.030 0.000 0.648 217 V HN 0.180 nan 8.190 nan 0.000 0.447 221 R N 1.642 122.166 120.500 0.039 0.000 2.066 221 R HA 0.285 4.625 4.340 0.000 0.000 0.232 221 R C 1.317 177.635 176.300 0.030 0.000 1.131 221 R CA 1.792 57.912 56.100 0.033 0.000 0.955 221 R CB -0.710 29.607 30.300 0.028 0.000 0.851 221 R HN 0.746 nan 8.270 nan 0.000 0.432 225 L N 1.772 123.014 121.223 0.032 0.000 2.093 225 L HA -0.021 4.319 4.340 0.000 0.000 0.208 225 L C 2.633 179.522 176.870 0.032 0.000 1.085 225 L CA 1.767 56.625 54.840 0.031 0.000 0.755 225 L CB -0.471 41.604 42.059 0.027 0.000 0.904 225 L HN 0.320 nan 8.230 nan 0.000 0.435 226 A N -0.209 122.630 122.820 0.031 0.000 1.898 226 A HA -0.125 4.195 4.320 0.000 0.000 0.216 226 A C 2.340 179.947 177.584 0.038 0.000 1.181 226 A CA 1.614 53.671 52.037 0.034 0.000 0.620 226 A CB -0.749 18.270 19.000 0.032 0.000 0.819 226 A HN 0.183 nan 8.150 nan 0.000 0.442 227 V N 0.131 120.066 119.914 0.035 0.000 2.358 227 V HA -0.259 3.861 4.120 0.000 0.000 0.246 227 V C 2.406 178.525 176.094 0.041 0.000 1.047 227 V CA 2.241 64.561 62.300 0.034 0.000 1.035 227 V CB -0.829 31.011 31.823 0.029 0.000 0.658 227 V HN 0.626 nan 8.190 nan 0.000 0.452 228 E N 0.311 120.536 120.200 0.042 0.000 2.051 228 E HA -0.199 4.151 4.350 0.000 0.000 0.192 228 E C 2.370 179.000 176.600 0.050 0.000 0.991 228 E CA 1.334 57.762 56.400 0.046 0.000 0.799 228 E CB -0.353 29.372 29.700 0.042 0.000 0.748 228 E HN 0.589 nan 8.360 nan 0.000 0.449 229 A N 1.229 124.077 122.820 0.046 0.000 1.883 229 A HA -0.141 4.179 4.320 0.000 0.000 0.217 229 A C 2.452 180.072 177.584 0.060 0.000 1.186 229 A CA 1.882 53.947 52.037 0.047 0.000 0.624 229 A CB -1.253 17.770 19.000 0.039 0.000 0.822 229 A HN 0.375 nan 8.150 nan 0.000 0.444 230 G N -0.647 108.191 108.800 0.063 0.000 2.418 230 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 230 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 230 G C 1.707 176.670 174.900 0.104 0.000 1.158 230 G CA 1.315 46.463 45.100 0.081 0.000 0.771 230 G HN 0.524 nan 8.290 nan 0.000 0.545 231 R N 0.485 121.038 120.500 0.089 0.000 2.066 231 R HA 0.125 4.465 4.340 0.000 0.000 0.232 231 R C 2.547 178.938 176.300 0.152 0.000 1.131 231 R CA 1.094 57.266 56.100 0.121 0.000 0.955 231 R CB -0.921 29.432 30.300 0.087 0.000 0.851 231 R HN 0.385 nan 8.270 nan 0.000 0.432 232 L N -0.066 121.218 121.223 0.101 0.000 2.042 232 L HA -0.185 4.155 4.340 0.000 0.000 0.210 232 L C 2.520 179.439 176.870 0.081 0.000 1.076 232 L CA 1.820 56.708 54.840 0.080 0.000 0.749 232 L CB -0.666 41.426 42.059 0.055 0.000 0.893 232 L HN 0.334 nan 8.230 nan 0.000 0.432 233 S N -0.924 114.832 115.700 0.093 0.000 2.368 233 S HA -0.265 4.205 4.470 0.000 0.000 0.225 233 S C 2.067 176.735 174.600 0.113 0.000 1.030 233 S CA 1.238 59.490 58.200 0.087 0.000 0.999 233 S CB -0.387 62.866 63.200 0.089 0.000 0.844 233 S HN 0.470 nan 8.310 nan 0.000 0.459 234 Y N 2.084 122.402 120.300 0.030 0.000 2.128 234 Y HA -0.132 4.418 4.550 0.000 0.000 0.284 234 Y C 2.118 178.031 175.900 0.022 0.000 1.154 234 Y CA 2.347 60.464 58.100 0.028 0.000 1.149 234 Y CB -0.652 37.825 38.460 0.029 0.000 0.976 234 Y HN 0.413 nan 8.280 nan 0.000 0.505 235 E N -0.380 119.805 120.200 -0.025 0.000 2.150 235 E HA -0.111 4.239 4.350 0.000 0.000 0.193 235 E C 2.135 178.675 176.600 -0.099 0.000 0.985 235 E CA 0.779 57.112 56.400 -0.111 0.000 0.814 235 E CB -0.252 29.456 29.700 0.012 0.000 0.752 235 E HN 0.545 nan 8.360 nan 0.000 0.466 236 A N 0.767 123.560 122.820 -0.046 0.000 2.167 236 A HA 0.218 4.538 4.320 0.000 0.000 0.214 236 A C 1.339 178.895 177.584 -0.047 0.000 1.151 236 A CA 0.689 52.706 52.037 -0.033 0.000 0.735 236 A CB -0.324 18.674 19.000 -0.003 0.000 0.802 236 A HN 0.252 nan 8.150 nan 0.000 0.467 237 G N 0.777 109.533 108.800 -0.074 0.000 2.502 237 G HA2 -0.218 3.742 3.960 0.000 0.000 0.273 237 G HA3 -0.218 3.742 3.960 0.000 0.000 0.273 237 G C -0.041 174.842 174.900 -0.029 0.000 1.021 237 G CA 0.078 45.139 45.100 -0.065 0.000 1.333 237 G HN 1.179 nan 8.290 nan 0.000 0.508 238 R N 1.469 121.963 120.500 -0.010 0.000 2.827 238 R HA 0.558 4.898 4.340 0.000 0.000 0.269 238 R C 1.481 177.779 176.300 -0.003 0.000 1.048 238 R CA -0.099 56.003 56.100 0.003 0.000 1.173 238 R CB 0.611 30.925 30.300 0.022 0.000 1.070 238 R HN 1.003 nan 8.270 nan 0.000 0.498 239 I N -1.244 119.324 120.570 -0.003 0.000 2.779 239 I HA 0.310 4.480 4.170 0.000 0.000 0.285 239 I C -1.886 174.226 176.117 -0.008 0.000 1.134 239 I CA -2.322 58.973 61.300 -0.008 0.000 1.398 239 I CB 0.280 38.275 38.000 -0.009 0.000 1.404 239 I HN 0.589 nan 8.210 nan 0.000 0.587 240 P HA 0.229 nan 4.420 nan 0.000 0.279 240 P C -0.964 176.323 177.300 -0.021 0.000 1.282 240 P CA -0.559 62.531 63.100 -0.016 0.000 0.788 240 P CB 0.804 32.490 31.700 -0.024 0.000 1.139 241 L N 0.556 121.766 121.223 -0.021 0.000 2.290 241 L HA 0.302 4.642 4.340 0.000 0.000 0.284 241 L C 1.094 177.923 176.870 -0.069 0.000 1.078 241 L CA -0.401 54.426 54.840 -0.022 0.000 0.815 241 L CB -0.678 41.380 42.059 -0.002 0.000 1.162 241 L HN 0.472 nan 8.230 nan 0.000 0.435 242 K N 2.839 123.171 120.400 -0.113 0.000 2.382 242 K HA 0.092 4.412 4.320 0.000 0.000 0.275 242 K C -0.406 175.962 176.600 -0.386 0.000 1.009 242 K CA -0.113 56.001 56.287 -0.289 0.000 0.970 242 K CB 0.491 32.733 32.500 -0.429 0.000 0.934 242 K HN 0.570 nan 8.250 nan 0.000 0.479 243 Q N 3.245 122.822 119.800 -0.372 0.000 2.340 243 Q HA 0.130 4.470 4.340 0.000 0.000 0.259 243 Q C -0.493 175.299 176.000 -0.348 0.000 0.964 243 Q CA -0.271 55.382 55.803 -0.250 0.000 0.900 243 Q CB 0.955 29.620 28.738 -0.123 0.000 1.228 243 Q HN 0.677 nan 8.270 nan 0.000 0.449 244 Y N 0.479 120.779 120.300 -0.000 0.000 2.524 244 Y HA 0.202 4.752 4.550 -0.000 0.000 0.270 244 Y C 1.561 177.461 175.900 0.000 0.000 1.094 244 Y CA 0.254 58.354 58.100 -0.000 0.000 1.276 244 Y CB 0.901 39.360 38.460 -0.001 0.000 1.130 244 Y HN 0.924 nan 8.280 nan 0.000 0.536 245 G N 1.884 110.763 108.800 0.133 0.000 2.256 245 G HA2 -0.267 3.693 3.960 0.000 0.000 0.272 245 G HA3 -0.267 3.693 3.960 0.000 0.000 0.272 245 G C 0.161 175.109 174.900 0.080 0.000 1.076 245 G CA 0.409 45.556 45.100 0.080 0.000 0.882 245 G HN 0.454 nan 8.290 nan 0.000 0.497 246 T N -3.857 110.752 114.554 0.091 0.000 2.923 246 T HA 0.792 5.142 4.350 0.000 0.000 0.281 246 T C 1.730 176.453 174.700 0.038 0.000 0.995 246 T CA 0.314 62.446 62.100 0.054 0.000 0.985 246 T CB 1.746 70.635 68.868 0.035 0.000 1.114 246 T HN 1.385 nan 8.240 nan 0.000 0.548 247 A N 0.747 123.580 122.820 0.022 0.000 2.070 247 A HA 0.008 4.328 4.320 0.000 0.000 0.220 247 A C 2.440 180.035 177.584 0.018 0.000 1.159 247 A CA 1.742 53.789 52.037 0.018 0.000 0.656 247 A CB -1.424 17.582 19.000 0.010 0.000 0.800 247 A HN 1.159 nan 8.150 nan 0.000 0.453 248 S N -1.149 114.562 115.700 0.018 0.000 2.515 248 S HA 0.060 4.530 4.470 0.000 0.000 0.231 248 S C 0.696 175.313 174.600 0.029 0.000 0.987 248 S CA 0.830 59.041 58.200 0.018 0.000 0.936 248 S CB -0.182 63.024 63.200 0.011 0.000 0.766 248 S HN 0.247 nan 8.310 nan 0.000 0.528 249 S N 3.708 119.430 115.700 0.037 0.000 2.060 249 S HA 0.370 4.840 4.470 0.000 0.000 0.156 249 S C -2.779 171.841 174.600 0.032 0.000 1.690 249 S CA -1.157 57.067 58.200 0.040 0.000 1.238 249 S CB 1.046 64.280 63.200 0.057 0.000 1.150 249 S HN 0.410 nan 8.310 nan 0.000 0.437 250 P HA 0.185 nan 4.420 nan 0.000 0.263 250 P C 0.985 178.298 177.300 0.021 0.000 1.195 250 P CA 0.998 64.111 63.100 0.022 0.000 0.762 250 P CB 0.547 32.258 31.700 0.019 0.000 0.799 251 G N 1.974 110.786 108.800 0.019 0.000 2.254 251 G HA2 -0.227 3.733 3.960 0.000 0.000 0.225 251 G HA3 -0.227 3.733 3.960 0.000 0.000 0.225 251 G C 0.259 175.169 174.900 0.017 0.000 1.003 251 G CA 0.228 45.339 45.100 0.017 0.000 0.622 251 G HN 0.658 nan 8.290 nan 0.000 0.507 252 E N 0.000 120.212 120.200 0.020 0.000 2.725 252 E HA 0.000 4.350 4.350 0.000 0.000 0.291 252 E CA 0.000 56.411 56.400 0.019 0.000 0.976 252 E CB 0.000 29.716 29.700 0.027 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440