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 1vhe_1_A DATA FIRST_RESID 3 DATA SEQUENCE KLDETLTXLK DLTDAKGIPG NEREVRQVXK SYIEPFADEV TTDRLGSLIA DATA SEQUENCE KKTGAENGPK IXIAGHLDEV GFXVTQITDK GFIRFQTVGG WWAQVXLAQR DATA SEQUENCE VTIVTKKGEI TGVIGSKPPH ILSPEARKKS VEIKDXFIDI GASSREEALE DATA SEQUENCE WGVLPGDXIV PHFEFTVXNN EKFLLAKAWD NRIGCAIAID VLRNLQNTDH DATA SEQUENCE PNIVYGVGTV QEEVGLRGAK TAAHTIQPDI AFGVDVGIAG DTPGISEKEA DATA SEQUENCE QSKXGKGPQI IVYDASXVSH KGLRDAVVAT AEEAGIPYQF DAIAGGGTDS DATA SEQUENCE GAIHLTANGV PALSITIATR YIHTHAAXLH RDDYENAVKL ITEVIKKLDR DATA SEQUENCE KTVDEITYQE GGSHH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.633 176.600 0.056 0.000 0.988 3 K CA 0.000 56.313 56.287 0.044 0.000 0.838 3 K CB 0.000 32.521 32.500 0.036 0.000 1.064 4 L N 2.839 124.091 121.223 0.048 0.000 2.329 4 L HA 0.594 4.934 4.340 0.000 0.000 0.279 4 L C 0.395 177.291 176.870 0.043 0.000 1.014 4 L CA -1.248 53.625 54.840 0.056 0.000 0.814 4 L CB 1.937 44.015 42.059 0.033 0.000 1.257 4 L HN 1.027 nan 8.230 nan 0.000 0.424 5 D N 0.230 120.661 120.400 0.051 0.000 2.380 5 D HA -0.041 4.599 4.640 0.000 0.000 0.254 5 D C 0.844 177.172 176.300 0.046 0.000 1.288 5 D CA -0.356 53.673 54.000 0.047 0.000 1.008 5 D CB 0.621 41.451 40.800 0.050 0.000 1.099 5 D HN 0.613 nan 8.370 nan 0.000 0.537 6 E N -1.183 119.050 120.200 0.055 0.000 2.058 6 E HA -0.208 4.143 4.350 0.000 0.000 0.194 6 E C 1.732 178.366 176.600 0.057 0.000 0.997 6 E CA 1.725 58.167 56.400 0.071 0.000 0.801 6 E CB -0.078 29.674 29.700 0.086 0.000 0.746 6 E HN 0.549 nan 8.360 nan 0.000 0.450 7 T N 1.297 115.884 114.554 0.055 0.000 2.674 7 T HA -0.126 4.225 4.350 0.000 0.000 0.265 7 T C 1.892 176.596 174.700 0.007 0.000 1.039 7 T CA 1.101 63.230 62.100 0.048 0.000 1.150 7 T CB -0.210 68.717 68.868 0.098 0.000 0.864 7 T HN 0.151 nan 8.240 nan 0.000 0.427 8 L N 0.699 121.945 121.223 0.037 0.000 2.131 8 L HA -0.049 4.291 4.340 0.000 0.000 0.210 8 L C 1.700 178.486 176.870 -0.141 0.000 1.092 8 L CA 0.637 55.502 54.840 0.042 0.000 0.759 8 L CB -1.153 40.991 42.059 0.142 0.000 0.903 8 L HN 0.262 nan 8.230 nan 0.000 0.435 12 K N 1.178 121.216 120.400 -0.604 0.000 2.057 12 K HA -0.153 4.167 4.320 0.000 0.000 0.206 12 K C 1.284 177.669 176.600 -0.358 0.000 1.050 12 K CA 2.085 57.849 56.287 -0.870 0.000 0.935 12 K CB 0.168 31.962 32.500 -1.177 0.000 0.715 12 K HN 0.199 nan 8.250 nan 0.000 0.439 13 D N 0.974 121.238 120.400 -0.226 0.000 2.117 13 D HA -0.151 4.489 4.640 0.000 0.000 0.197 13 D C 2.008 178.273 176.300 -0.058 0.000 0.987 13 D CA 1.001 54.959 54.000 -0.070 0.000 0.829 13 D CB -0.098 40.767 40.800 0.107 0.000 0.961 13 D HN 0.233 nan 8.370 nan 0.000 0.460 14 L N 0.686 121.848 121.223 -0.101 0.000 2.027 14 L HA -0.143 4.197 4.340 0.000 0.000 0.206 14 L C 2.633 179.445 176.870 -0.097 0.000 1.074 14 L CA 1.634 56.429 54.840 -0.075 0.000 0.745 14 L CB -0.780 41.224 42.059 -0.091 0.000 0.898 14 L HN 0.141 nan 8.230 nan 0.000 0.433 15 T N -4.609 109.846 114.554 -0.165 0.000 2.951 15 T HA -0.125 4.225 4.350 0.000 0.000 0.268 15 T C 1.451 176.072 174.700 -0.131 0.000 1.073 15 T CA 0.972 62.945 62.100 -0.211 0.000 1.134 15 T CB -0.268 68.363 68.868 -0.395 0.000 0.884 15 T HN 0.159 nan 8.240 nan 0.000 0.479 16 D N 2.301 122.641 120.400 -0.100 0.000 2.183 16 D HA 0.218 4.858 4.640 0.000 0.000 0.203 16 D C 1.226 177.506 176.300 -0.034 0.000 0.969 16 D CA 0.728 54.691 54.000 -0.060 0.000 0.842 16 D CB -0.587 40.179 40.800 -0.057 0.000 0.957 16 D HN 0.642 nan 8.370 nan 0.000 0.484 17 A N 0.859 123.661 122.820 -0.029 0.000 2.531 17 A HA 0.051 4.371 4.320 0.000 0.000 0.236 17 A C 0.264 177.845 177.584 -0.006 0.000 1.062 17 A CA 0.359 52.392 52.037 -0.006 0.000 0.760 17 A CB 0.164 19.167 19.000 0.005 0.000 0.995 17 A HN -0.004 nan 8.150 nan 0.000 0.501 18 K N 1.043 121.448 120.400 0.009 0.000 2.265 18 K HA 0.554 4.874 4.320 0.000 0.000 0.267 18 K C -0.080 176.530 176.600 0.018 0.000 0.994 18 K CA 0.100 56.395 56.287 0.014 0.000 0.860 18 K CB 1.795 34.311 32.500 0.026 0.000 1.099 18 K HN 0.873 nan 8.250 nan 0.000 0.448 19 G N 4.215 113.024 108.800 0.014 0.000 2.029 19 G HA2 0.303 4.263 3.960 0.000 0.000 0.293 19 G HA3 0.303 4.263 3.960 0.000 0.000 0.293 19 G C -0.529 174.383 174.900 0.019 0.000 1.362 19 G CA -0.664 44.449 45.100 0.022 0.000 1.226 19 G HN 0.628 nan 8.290 nan 0.000 0.599 20 I N -0.235 120.345 120.570 0.017 0.000 3.062 20 I HA 0.753 4.923 4.170 0.000 0.000 0.318 20 I C -2.446 173.683 176.117 0.019 0.000 1.026 20 I CA -3.116 58.189 61.300 0.008 0.000 1.096 20 I CB 1.574 39.576 38.000 0.003 0.000 1.348 20 I HN 0.086 nan 8.210 nan 0.000 0.543 21 P HA 0.063 nan 4.420 nan 0.000 0.262 21 P C 0.589 177.904 177.300 0.025 0.000 1.182 21 P CA 1.430 64.539 63.100 0.015 0.000 0.761 21 P CB 0.436 32.138 31.700 0.005 0.000 0.795 22 G N 2.882 111.698 108.800 0.026 0.000 2.184 22 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 22 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 22 G C 0.424 175.343 174.900 0.032 0.000 0.975 22 G CA -0.161 44.956 45.100 0.029 0.000 0.642 22 G HN 0.642 nan 8.290 nan 0.000 0.536 23 N N -0.137 118.583 118.700 0.033 0.000 2.598 23 N HA 0.197 4.938 4.740 0.000 0.000 0.295 23 N C 0.331 175.861 175.510 0.034 0.000 1.729 23 N CA -0.011 53.059 53.050 0.034 0.000 0.877 23 N CB 0.745 39.254 38.487 0.037 0.000 1.405 23 N HN 0.362 nan 8.380 nan 0.000 0.491 24 E N 0.290 120.512 120.200 0.036 0.000 2.489 24 E HA 0.074 4.425 4.350 0.000 0.000 0.193 24 E C 1.779 178.401 176.600 0.038 0.000 1.057 24 E CA 0.021 56.445 56.400 0.039 0.000 0.866 24 E CB 0.286 30.014 29.700 0.047 0.000 0.916 24 E HN 0.251 nan 8.360 nan 0.000 0.500 25 R N 1.430 121.951 120.500 0.034 0.000 2.133 25 R HA -0.294 4.046 4.340 0.000 0.000 0.245 25 R C 2.109 178.428 176.300 0.031 0.000 1.137 25 R CA 2.062 58.181 56.100 0.032 0.000 0.947 25 R CB -0.074 30.243 30.300 0.028 0.000 0.865 25 R HN 0.247 nan 8.270 nan 0.000 0.437 26 E N -0.650 119.568 120.200 0.029 0.000 2.118 26 E HA -0.170 4.180 4.350 0.000 0.000 0.195 26 E C 1.788 178.407 176.600 0.032 0.000 0.992 26 E CA 1.623 58.039 56.400 0.027 0.000 0.804 26 E CB 0.147 29.861 29.700 0.024 0.000 0.741 26 E HN 0.285 nan 8.360 nan 0.000 0.458 27 V N 0.828 120.762 119.914 0.034 0.000 2.358 27 V HA -0.217 3.903 4.120 0.000 0.000 0.246 27 V C 2.522 178.647 176.094 0.051 0.000 1.047 27 V CA 2.014 64.338 62.300 0.039 0.000 1.035 27 V CB -0.626 31.218 31.823 0.035 0.000 0.658 27 V HN 0.258 nan 8.190 nan 0.000 0.452 28 R N 0.052 120.581 120.500 0.050 0.000 2.091 28 R HA -0.212 4.128 4.340 0.000 0.000 0.238 28 R C 2.386 178.718 176.300 0.054 0.000 1.136 28 R CA 1.853 57.986 56.100 0.055 0.000 0.959 28 R CB -0.227 30.102 30.300 0.049 0.000 0.856 28 R HN 0.597 nan 8.270 nan 0.000 0.437 29 Q N -0.103 119.722 119.800 0.043 0.000 2.084 29 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 29 Q C 0.967 176.992 176.000 0.043 0.000 0.978 29 Q CA 1.184 57.007 55.803 0.033 0.000 0.844 29 Q CB 0.007 28.758 28.738 0.021 0.000 0.898 29 Q HN 0.151 nan 8.270 nan 0.000 0.426 33 S N -0.121 115.577 115.700 -0.003 0.000 2.383 33 S HA -0.109 4.361 4.470 0.000 0.000 0.229 33 S C 1.581 176.088 174.600 -0.155 0.000 1.030 33 S CA 1.444 59.577 58.200 -0.111 0.000 1.002 33 S CB -0.248 62.841 63.200 -0.185 0.000 0.829 33 S HN 0.415 nan 8.310 nan 0.000 0.467 34 Y N 0.486 120.787 120.300 0.003 0.000 2.286 34 Y HA 0.240 4.790 4.550 0.000 0.000 0.293 34 Y C 2.046 177.983 175.900 0.061 0.000 1.124 34 Y CA 0.869 58.992 58.100 0.039 0.000 1.178 34 Y CB -0.101 38.410 38.460 0.085 0.000 1.010 34 Y HN 0.279 nan 8.280 nan 0.000 0.536 35 I N -0.035 120.666 120.570 0.218 0.000 3.035 35 I HA -0.142 4.029 4.170 0.000 0.000 0.271 35 I C 2.089 178.232 176.117 0.043 0.000 1.190 35 I CA 0.594 62.026 61.300 0.219 0.000 1.472 35 I CB -0.111 38.014 38.000 0.209 0.000 1.116 35 I HN 0.294 nan 8.210 nan 0.000 0.443 36 E N 1.344 121.519 120.200 -0.043 0.000 2.160 36 E HA -0.208 4.143 4.350 0.000 0.000 0.195 36 E C -0.944 175.537 176.600 -0.198 0.000 0.991 36 E CA 0.814 57.164 56.400 -0.084 0.000 0.810 36 E CB -1.540 28.118 29.700 -0.070 0.000 0.742 36 E HN 0.399 nan 8.360 nan 0.000 0.466 37 P HA -0.101 nan 4.420 nan 0.000 0.225 37 P C 0.092 177.059 177.300 -0.554 0.000 1.148 37 P CA 0.945 63.691 63.100 -0.589 0.000 0.779 37 P CB -0.050 31.106 31.700 -0.906 0.000 0.780 38 F N -1.743 118.221 119.950 0.023 0.000 2.639 38 F HA 0.478 5.005 4.527 0.000 0.000 0.302 38 F C 0.978 176.784 175.800 0.010 0.000 1.097 38 F CA -0.951 57.059 58.000 0.018 0.000 1.294 38 F CB -0.412 38.600 39.000 0.020 0.000 1.027 38 F HN -0.221 nan 8.300 nan 0.000 0.550 39 A N -0.182 122.690 122.820 0.088 0.000 2.401 39 A HA 0.557 4.877 4.320 0.000 0.000 0.310 39 A C 0.403 177.998 177.584 0.019 0.000 1.075 39 A CA -0.557 51.512 52.037 0.054 0.000 0.746 39 A CB 1.077 20.104 19.000 0.046 0.000 1.277 39 A HN 0.074 nan 8.150 nan 0.000 0.425 40 D N 0.094 120.498 120.400 0.007 0.000 2.271 40 D HA 0.052 4.692 4.640 0.000 0.000 0.206 40 D C 0.215 176.514 176.300 -0.002 0.000 0.967 40 D CA 1.122 55.121 54.000 -0.001 0.000 0.867 40 D CB 0.714 41.509 40.800 -0.008 0.000 0.960 40 D HN 0.718 nan 8.370 nan 0.000 0.509 41 E N 0.299 120.499 120.200 -0.001 0.000 2.335 41 E HA 0.361 4.711 4.350 0.000 0.000 0.280 41 E C -1.874 174.744 176.600 0.030 0.000 0.918 41 E CA -0.459 55.950 56.400 0.014 0.000 0.765 41 E CB 2.465 32.177 29.700 0.021 0.000 1.218 41 E HN -0.306 nan 8.360 nan 0.000 0.425 42 V N 3.327 123.262 119.914 0.035 0.000 2.531 42 V HA 0.584 4.704 4.120 0.000 0.000 0.301 42 V C -0.014 176.112 176.094 0.053 0.000 1.034 42 V CA -0.262 62.068 62.300 0.049 0.000 0.865 42 V CB 1.531 33.376 31.823 0.037 0.000 0.995 42 V HN 0.900 nan 8.190 nan 0.000 0.424 43 T N 0.430 115.026 114.554 0.070 0.000 2.696 43 T HA 0.872 5.223 4.350 0.000 0.000 0.291 43 T C -0.356 174.384 174.700 0.067 0.000 1.095 43 T CA -0.352 61.787 62.100 0.064 0.000 1.026 43 T CB 2.270 71.181 68.868 0.071 0.000 1.390 43 T HN 0.822 nan 8.240 nan 0.000 0.513 44 T N -1.273 113.316 114.554 0.058 0.000 2.883 44 T HA 0.680 5.030 4.350 0.000 0.000 0.301 44 T C -1.192 173.539 174.700 0.052 0.000 1.158 44 T CA -0.798 61.336 62.100 0.056 0.000 1.007 44 T CB 1.635 70.531 68.868 0.047 0.000 1.186 44 T HN 0.925 nan 8.240 nan 0.000 0.499 45 D N 0.280 120.710 120.400 0.050 0.000 2.478 45 D HA 0.299 4.939 4.640 0.000 0.000 0.269 45 D C 0.970 177.292 176.300 0.038 0.000 1.232 45 D CA -1.038 52.990 54.000 0.047 0.000 1.059 45 D CB 0.635 41.463 40.800 0.047 0.000 1.104 45 D HN 0.588 nan 8.370 nan 0.000 0.566 46 R N -1.010 119.509 120.500 0.031 0.000 2.323 46 R HA 0.181 4.522 4.340 0.000 0.000 0.198 46 R C 1.105 177.417 176.300 0.020 0.000 0.988 46 R CA 0.271 56.385 56.100 0.024 0.000 1.041 46 R CB -0.249 30.062 30.300 0.017 0.000 0.926 46 R HN 0.387 nan 8.270 nan 0.000 0.476 47 L N -1.255 119.981 121.223 0.022 0.000 2.693 47 L HA 0.269 4.610 4.340 0.000 0.000 0.235 47 L C 1.001 177.887 176.870 0.028 0.000 1.127 47 L CA 0.267 55.119 54.840 0.021 0.000 0.914 47 L CB 0.801 42.870 42.059 0.016 0.000 1.193 47 L HN 0.400 nan 8.230 nan 0.000 0.502 48 G N -0.572 108.247 108.800 0.033 0.000 2.184 48 G HA2 -0.220 3.740 3.960 0.000 0.000 0.206 48 G HA3 -0.220 3.740 3.960 0.000 0.000 0.206 48 G C 0.225 175.152 174.900 0.046 0.000 0.995 48 G CA -0.067 45.056 45.100 0.038 0.000 0.651 48 G HN 0.206 nan 8.290 nan 0.000 0.511 49 S N 0.326 116.055 115.700 0.048 0.000 2.533 49 S HA 0.464 4.934 4.470 0.000 0.000 0.282 49 S C 0.246 174.885 174.600 0.064 0.000 1.304 49 S CA -0.130 58.105 58.200 0.058 0.000 1.063 49 S CB 1.624 64.858 63.200 0.057 0.000 0.881 49 S HN 0.777 nan 8.310 nan 0.000 0.493 50 L N 5.059 126.326 121.223 0.073 0.000 2.290 50 L HA 0.535 4.876 4.340 0.000 0.000 0.284 50 L C -0.864 176.063 176.870 0.095 0.000 1.078 50 L CA 0.264 55.151 54.840 0.078 0.000 0.815 50 L CB 0.217 42.323 42.059 0.079 0.000 1.162 50 L HN 0.580 nan 8.230 nan 0.000 0.435 51 I N 5.670 126.303 120.570 0.105 0.000 2.439 51 I HA 0.518 4.688 4.170 0.000 0.000 0.283 51 I C -0.377 175.830 176.117 0.151 0.000 1.023 51 I CA -0.548 60.839 61.300 0.146 0.000 1.100 51 I CB 1.671 39.763 38.000 0.154 0.000 1.238 51 I HN 0.742 nan 8.210 nan 0.000 0.445 52 A N 6.810 129.721 122.820 0.152 0.000 2.258 52 A HA 0.503 4.824 4.320 0.000 0.000 0.316 52 A C -0.415 177.198 177.584 0.049 0.000 1.279 52 A CA -0.597 51.501 52.037 0.101 0.000 0.876 52 A CB 0.754 19.813 19.000 0.099 0.000 1.170 52 A HN 0.699 nan 8.150 nan 0.000 0.520 53 K N 2.187 122.565 120.400 -0.037 0.000 2.211 53 K HA 0.456 4.776 4.320 0.000 0.000 0.275 53 K C -0.824 175.663 176.600 -0.187 0.000 1.024 53 K CA -0.548 55.559 56.287 -0.299 0.000 0.887 53 K CB 0.772 33.081 32.500 -0.319 0.000 1.084 53 K HN 0.437 nan 8.250 nan 0.000 0.463 54 K N 2.746 123.021 120.400 -0.208 0.000 2.535 54 K HA 0.228 4.548 4.320 0.000 0.000 0.253 54 K C -1.492 175.111 176.600 0.006 0.000 0.953 54 K CA -0.351 55.912 56.287 -0.039 0.000 0.863 54 K CB 1.590 34.108 32.500 0.029 0.000 1.111 54 K HN 0.466 nan 8.250 nan 0.000 0.431 55 T N 3.439 117.988 114.554 -0.009 0.000 2.729 55 T HA 0.327 4.678 4.350 0.000 0.000 0.296 55 T C 0.989 175.627 174.700 -0.102 0.000 0.928 55 T CA -0.205 61.874 62.100 -0.034 0.000 1.045 55 T CB 1.417 70.255 68.868 -0.050 0.000 0.902 55 T HN 0.724 nan 8.240 nan 0.000 0.500 56 G N 1.966 110.581 108.800 -0.307 0.000 2.651 56 G HA2 0.483 4.443 3.960 0.000 0.000 0.207 56 G HA3 0.483 4.443 3.960 0.000 0.000 0.207 56 G C 0.301 174.972 174.900 -0.382 0.000 1.131 56 G CA 0.017 44.617 45.100 -0.833 0.000 0.816 56 G HN 0.882 nan 8.290 nan 0.000 0.534 57 A N -0.057 122.631 122.820 -0.220 0.000 2.385 57 A HA 0.590 4.911 4.320 0.000 0.000 0.290 57 A C 0.656 178.204 177.584 -0.059 0.000 1.094 57 A CA -0.064 51.905 52.037 -0.113 0.000 0.729 57 A CB 1.339 20.289 19.000 -0.083 0.000 1.194 57 A HN -0.011 nan 8.150 nan 0.000 0.442 58 E N 1.824 121.997 120.200 -0.045 0.000 2.132 58 E HA -0.224 4.126 4.350 0.000 0.000 0.218 58 E C 0.847 177.445 176.600 -0.002 0.000 1.058 58 E CA 2.281 58.668 56.400 -0.021 0.000 0.882 58 E CB -0.280 29.410 29.700 -0.017 0.000 0.774 58 E HN 0.766 nan 8.360 nan 0.000 0.467 59 N N 0.342 119.042 118.700 -0.000 0.000 2.321 59 N HA 0.206 4.946 4.740 0.000 0.000 0.242 59 N C 0.282 175.804 175.510 0.021 0.000 1.141 59 N CA 0.399 53.457 53.050 0.014 0.000 0.864 59 N CB 0.924 39.417 38.487 0.010 0.000 1.100 59 N HN 0.298 nan 8.380 nan 0.000 0.510 60 G N 1.805 110.617 108.800 0.019 0.000 2.599 60 G HA2 0.251 4.212 3.960 0.000 0.000 0.264 60 G HA3 0.251 4.212 3.960 0.000 0.000 0.264 60 G C -2.330 172.604 174.900 0.056 0.000 1.200 60 G CA -0.744 44.374 45.100 0.030 0.000 0.896 60 G HN -0.017 nan 8.290 nan 0.000 0.536 61 P HA 0.136 nan 4.420 nan 0.000 0.269 61 P C -0.769 176.594 177.300 0.105 0.000 1.215 61 P CA 0.033 63.176 63.100 0.071 0.000 0.780 61 P CB 0.940 32.674 31.700 0.056 0.000 0.898 62 K N 2.352 122.821 120.400 0.115 0.000 2.234 62 K HA 0.401 4.721 4.320 0.000 0.000 0.277 62 K C 0.206 176.894 176.600 0.146 0.000 1.038 62 K CA -0.599 55.813 56.287 0.207 0.000 0.888 62 K CB 0.598 33.215 32.500 0.197 0.000 1.091 62 K HN 0.350 nan 8.250 nan 0.000 0.467 66 A N 4.475 127.371 122.820 0.127 0.000 2.287 66 A HA 0.925 5.245 4.320 0.000 0.000 0.317 66 A C 0.081 177.730 177.584 0.109 0.000 1.220 66 A CA -0.203 51.900 52.037 0.110 0.000 0.835 66 A CB 1.215 20.273 19.000 0.096 0.000 1.180 66 A HN 0.796 nan 8.150 nan 0.000 0.500 67 G N 0.681 109.540 108.800 0.098 0.000 2.820 67 G HA2 0.653 4.614 3.960 0.000 0.000 0.291 67 G HA3 0.653 4.614 3.960 0.000 0.000 0.291 67 G C -0.784 174.188 174.900 0.120 0.000 1.323 67 G CA -0.590 44.550 45.100 0.067 0.000 1.055 67 G HN 1.230 nan 8.290 nan 0.000 0.520 68 H N -1.907 117.197 119.070 0.056 0.000 2.679 68 H HA 0.517 5.073 4.556 0.000 0.000 0.360 68 H C 0.286 175.640 175.328 0.042 0.000 1.105 68 H CA -1.052 55.024 56.048 0.047 0.000 1.196 68 H CB 1.625 31.410 29.762 0.040 0.000 1.636 68 H HN 0.223 nan 8.280 nan 0.000 0.531 69 L N 0.505 121.830 121.223 0.169 0.000 2.217 69 L HA -0.027 4.313 4.340 0.000 0.000 0.211 69 L C 0.558 177.500 176.870 0.121 0.000 1.107 69 L CA 0.646 55.549 54.840 0.105 0.000 0.783 69 L CB -0.293 41.817 42.059 0.085 0.000 0.919 69 L HN 0.754 nan 8.230 nan 0.000 0.442 70 D N 1.362 121.876 120.400 0.189 0.000 2.345 70 D HA 0.086 4.726 4.640 0.000 0.000 0.247 70 D C -0.199 176.196 176.300 0.158 0.000 1.108 70 D CA -0.292 53.787 54.000 0.132 0.000 0.894 70 D CB 1.140 41.981 40.800 0.069 0.000 1.203 70 D HN 0.349 nan 8.370 nan 0.000 0.430 71 E N -0.176 120.053 120.200 0.049 0.000 2.244 71 E HA 0.454 4.804 4.350 0.000 0.000 0.266 71 E C 0.002 176.547 176.600 -0.092 0.000 0.914 71 E CA -1.266 55.130 56.400 -0.007 0.000 0.794 71 E CB 1.836 31.516 29.700 -0.034 0.000 1.210 71 E HN 0.370 nan 8.360 nan 0.000 0.414 72 V N -0.304 119.465 119.914 -0.242 0.000 2.843 72 V HA 0.669 4.789 4.120 0.000 0.000 0.305 72 V C 0.428 176.466 176.094 -0.093 0.000 1.065 72 V CA 0.754 62.859 62.300 -0.324 0.000 1.116 72 V CB 0.365 31.633 31.823 -0.925 0.000 0.968 72 V HN 0.932 nan 8.190 nan 0.000 0.487 73 G N 2.605 111.388 108.800 -0.027 0.000 2.677 73 G HA2 0.730 4.691 3.960 0.000 0.000 0.283 73 G HA3 0.730 4.691 3.960 0.000 0.000 0.283 73 G C -1.558 172.891 174.900 -0.752 0.000 1.221 73 G CA -0.697 44.168 45.100 -0.392 0.000 0.851 73 G HN 0.724 nan 8.290 nan 0.000 0.504 77 T N -0.382 114.246 114.554 0.124 0.000 2.954 77 T HA 0.385 4.735 4.350 0.000 0.000 0.252 77 T C 0.192 174.926 174.700 0.057 0.000 0.983 77 T CA 0.431 62.578 62.100 0.080 0.000 0.941 77 T CB 0.908 69.812 68.868 0.061 0.000 1.141 77 T HN 0.723 nan 8.240 nan 0.000 0.500 78 Q N -0.113 119.725 119.800 0.063 0.000 2.479 78 Q HA 0.570 4.911 4.340 0.000 0.000 0.276 78 Q C -2.245 173.790 176.000 0.057 0.000 0.989 78 Q CA -0.867 54.963 55.803 0.045 0.000 0.864 78 Q CB 2.095 30.849 28.738 0.027 0.000 1.444 78 Q HN 0.418 nan 8.270 nan 0.000 0.388 79 I N 2.995 123.586 120.570 0.036 0.000 2.382 79 I HA 0.294 4.465 4.170 0.000 0.000 0.286 79 I C 0.535 176.661 176.117 0.016 0.000 1.002 79 I CA -0.711 60.606 61.300 0.028 0.000 1.135 79 I CB 1.858 39.854 38.000 -0.006 0.000 1.288 79 I HN 0.740 nan 8.210 nan 0.000 0.448 80 T N 0.266 114.844 114.554 0.040 0.000 2.813 80 T HA 0.078 4.428 4.350 0.000 0.000 0.297 80 T C 0.883 175.583 174.700 0.000 0.000 1.036 80 T CA -0.504 61.617 62.100 0.035 0.000 1.044 80 T CB 0.978 69.899 68.868 0.088 0.000 0.993 80 T HN 0.484 nan 8.240 nan 0.000 0.535 81 D N 0.614 121.012 120.400 -0.003 0.000 2.221 81 D HA -0.082 4.559 4.640 0.000 0.000 0.204 81 D C 1.539 177.814 176.300 -0.042 0.000 0.982 81 D CA 1.302 55.286 54.000 -0.026 0.000 0.857 81 D CB 0.018 40.806 40.800 -0.019 0.000 0.934 81 D HN 0.664 nan 8.370 nan 0.000 0.475 82 K N -0.479 119.918 120.400 -0.005 0.000 2.417 82 K HA 0.233 4.554 4.320 0.000 0.000 0.196 82 K C 1.025 177.484 176.600 -0.235 0.000 1.023 82 K CA 0.347 56.612 56.287 -0.038 0.000 1.122 82 K CB 0.894 33.472 32.500 0.130 0.000 0.850 82 K HN 0.097 nan 8.250 nan 0.000 0.521 83 G N 1.246 109.917 108.800 -0.215 0.000 2.157 83 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 83 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 83 G C -0.084 174.587 174.900 -0.382 0.000 0.979 83 G CA -0.354 44.544 45.100 -0.336 0.000 0.650 83 G HN 0.175 nan 8.290 nan 0.000 0.529 84 F N -0.256 119.653 119.950 -0.068 0.000 2.370 84 F HA 0.732 5.259 4.527 0.000 0.000 0.324 84 F C 0.786 176.605 175.800 0.032 0.000 1.116 84 F CA -1.060 56.923 58.000 -0.028 0.000 1.123 84 F CB 0.855 39.764 39.000 -0.152 0.000 1.238 84 F HN -0.083 nan 8.300 nan 0.000 0.536 85 I N 3.297 124.051 120.570 0.307 0.000 2.354 85 I HA 0.345 4.515 4.170 0.000 0.000 0.292 85 I C -0.172 176.122 176.117 0.295 0.000 0.989 85 I CA -0.631 60.815 61.300 0.243 0.000 1.188 85 I CB 0.910 39.038 38.000 0.213 0.000 1.342 85 I HN 0.321 nan 8.210 nan 0.000 0.457 86 R N 6.089 126.704 120.500 0.191 0.000 2.486 86 R HA 0.680 5.020 4.340 0.000 0.000 0.286 86 R C -0.790 175.589 176.300 0.131 0.000 0.999 86 R CA -0.520 55.631 56.100 0.085 0.000 0.993 86 R CB 1.454 31.756 30.300 0.004 0.000 1.084 86 R HN 0.565 nan 8.270 nan 0.000 0.487 87 F N -1.059 118.904 119.950 0.022 0.000 2.692 87 F HA 0.582 5.109 4.527 0.000 0.000 0.320 87 F C -0.762 175.068 175.800 0.049 0.000 1.123 87 F CA -1.389 56.629 58.000 0.030 0.000 0.961 87 F CB 1.354 40.345 39.000 -0.015 0.000 1.383 87 F HN 0.210 nan 8.300 nan 0.000 0.483 88 Q N 1.422 121.428 119.800 0.344 0.000 2.353 88 Q HA 0.477 4.818 4.340 0.000 0.000 0.268 88 Q C -1.000 175.271 176.000 0.452 0.000 1.045 88 Q CA -0.584 55.375 55.803 0.260 0.000 0.811 88 Q CB 1.930 30.767 28.738 0.166 0.000 1.305 88 Q HN 0.889 nan 8.270 nan 0.000 0.447 89 T N 0.330 115.144 114.554 0.434 0.000 2.870 89 T HA 0.494 4.844 4.350 0.000 0.000 0.300 89 T C -0.128 174.756 174.700 0.306 0.000 0.989 89 T CA -0.637 61.752 62.100 0.481 0.000 1.139 89 T CB 0.605 69.773 68.868 0.499 0.000 0.920 89 T HN 0.353 nan 8.240 nan 0.000 0.537 90 V N 3.339 123.394 119.914 0.236 0.000 2.284 90 V HA 0.749 4.870 4.120 0.000 0.000 0.274 90 V C 0.778 176.928 176.094 0.094 0.000 1.023 90 V CA 0.131 62.513 62.300 0.136 0.000 0.808 90 V CB -0.081 31.795 31.823 0.090 0.000 1.035 90 V HN 1.545 nan 8.190 nan 0.000 0.445 91 G N 3.053 111.903 108.800 0.083 0.000 2.459 91 G HA2 0.304 4.264 3.960 0.000 0.000 0.685 91 G HA3 0.304 4.264 3.960 0.000 0.000 0.685 91 G C -0.101 174.810 174.900 0.019 0.000 1.303 91 G CA -0.511 44.563 45.100 -0.043 0.000 0.907 91 G HN 1.083 nan 8.290 nan 0.000 0.632 92 G N -0.722 108.043 108.800 -0.058 0.000 2.360 92 G HA2 0.489 4.449 3.960 0.000 0.000 0.279 92 G HA3 0.489 4.449 3.960 0.000 0.000 0.279 92 G C -0.412 174.515 174.900 0.046 0.000 1.189 92 G CA -0.126 45.031 45.100 0.095 0.000 0.941 92 G HN 0.676 nan 8.290 nan 0.000 0.445 93 W N 1.572 122.993 121.300 0.203 0.000 2.666 93 W HA 0.542 5.202 4.660 0.000 0.000 0.334 93 W C -0.775 175.963 176.519 0.366 0.000 1.051 93 W CA -1.043 56.468 57.345 0.276 0.000 1.224 93 W CB 1.828 31.469 29.460 0.302 0.000 1.405 93 W HN 0.516 nan 8.180 nan 0.000 0.513 94 W N 3.169 124.727 121.300 0.431 0.000 2.361 94 W HA 0.502 5.163 4.660 0.000 0.000 0.309 94 W C 0.884 177.589 176.519 0.309 0.000 1.122 94 W CA -1.115 56.406 57.345 0.292 0.000 1.208 94 W CB 1.178 30.765 29.460 0.211 0.000 1.246 94 W HN 0.601 nan 8.180 nan 0.000 0.490 95 A N 4.045 126.993 122.820 0.213 0.000 1.986 95 A HA -0.264 4.057 4.320 0.000 0.000 0.220 95 A C 1.678 179.096 177.584 -0.277 0.000 1.171 95 A CA 1.713 53.746 52.037 -0.007 0.000 0.640 95 A CB -0.319 18.686 19.000 0.009 0.000 0.811 95 A HN 0.796 nan 8.150 nan 0.000 0.451 96 Q N -0.391 118.915 119.800 -0.823 0.000 2.515 96 Q HA 0.103 4.443 4.340 0.000 0.000 0.212 96 Q C 0.555 176.248 176.000 -0.512 0.000 0.970 96 Q CA 0.643 55.924 55.803 -0.869 0.000 0.941 96 Q CB -0.434 27.359 28.738 -1.575 0.000 0.998 96 Q HN 0.737 nan 8.270 nan 0.000 0.518 100 A N 1.240 123.971 122.820 -0.149 0.000 2.860 100 A HA -0.173 4.147 4.320 0.000 0.000 0.267 100 A C 0.134 177.646 177.584 -0.119 0.000 1.421 100 A CA 1.090 53.061 52.037 -0.110 0.000 0.831 100 A CB -1.510 17.441 19.000 -0.081 0.000 1.041 100 A HN 0.601 nan 8.150 nan 0.000 0.623 101 Q N -0.547 119.153 119.800 -0.167 0.000 2.245 101 Q HA 0.437 4.778 4.340 0.000 0.000 0.256 101 Q C 0.356 176.317 176.000 -0.064 0.000 0.942 101 Q CA -0.541 55.130 55.803 -0.219 0.000 0.896 101 Q CB 1.466 29.929 28.738 -0.458 0.000 1.272 101 Q HN 0.634 nan 8.270 nan 0.000 0.442 102 R N 1.341 121.873 120.500 0.053 0.000 2.308 102 R HA 0.436 4.776 4.340 0.000 0.000 0.305 102 R C -0.406 176.057 176.300 0.271 0.000 1.053 102 R CA -0.242 55.936 56.100 0.129 0.000 0.957 102 R CB 0.528 30.901 30.300 0.122 0.000 1.022 102 R HN 0.467 nan 8.270 nan 0.000 0.461 103 V N 0.111 120.110 119.914 0.141 0.000 3.102 103 V HA 0.645 4.765 4.120 0.000 0.000 0.312 103 V C -0.732 175.414 176.094 0.086 0.000 1.135 103 V CA -0.793 61.593 62.300 0.143 0.000 1.022 103 V CB 2.233 34.088 31.823 0.053 0.000 1.056 103 V HN 0.738 nan 8.190 nan 0.000 0.436 104 T N 3.338 117.950 114.554 0.097 0.000 2.809 104 T HA 0.642 4.992 4.350 0.000 0.000 0.284 104 T C -0.340 174.400 174.700 0.067 0.000 0.992 104 T CA -0.077 62.064 62.100 0.068 0.000 0.957 104 T CB 0.885 69.804 68.868 0.085 0.000 0.942 104 T HN 0.639 nan 8.240 nan 0.000 0.439 105 I N 3.233 123.837 120.570 0.057 0.000 2.315 105 I HA 0.301 4.471 4.170 0.000 0.000 0.291 105 I C -0.075 176.077 176.117 0.059 0.000 1.006 105 I CA -0.884 60.456 61.300 0.067 0.000 1.265 105 I CB 1.330 39.376 38.000 0.076 0.000 1.387 105 I HN 0.257 nan 8.210 nan 0.000 0.475 106 V N 5.949 125.899 119.914 0.060 0.000 2.339 106 V HA 0.185 4.305 4.120 0.000 0.000 0.261 106 V C 0.681 176.807 176.094 0.054 0.000 1.058 106 V CA -0.340 61.990 62.300 0.051 0.000 0.897 106 V CB 0.630 32.481 31.823 0.047 0.000 1.052 106 V HN 0.886 nan 8.190 nan 0.000 0.480 107 T N 1.418 116.003 114.554 0.053 0.000 2.923 107 T HA 0.388 4.738 4.350 0.000 0.000 0.281 107 T C 1.098 175.825 174.700 0.047 0.000 0.995 107 T CA -0.579 61.555 62.100 0.057 0.000 0.985 107 T CB 1.464 70.376 68.868 0.073 0.000 1.114 107 T HN 0.654 nan 8.240 nan 0.000 0.548 108 K N 0.262 120.690 120.400 0.047 0.000 2.360 108 K HA -0.006 4.314 4.320 0.000 0.000 0.201 108 K C 1.411 178.032 176.600 0.036 0.000 1.046 108 K CA 0.968 57.278 56.287 0.038 0.000 0.945 108 K CB -0.125 32.397 32.500 0.037 0.000 0.750 108 K HN 0.503 nan 8.250 nan 0.000 0.464 109 K N 0.716 121.142 120.400 0.043 0.000 2.372 109 K HA 0.176 4.497 4.320 0.000 0.000 0.200 109 K C 0.066 176.679 176.600 0.022 0.000 1.022 109 K CA 0.181 56.490 56.287 0.036 0.000 1.125 109 K CB 1.185 33.718 32.500 0.054 0.000 0.855 109 K HN 0.420 nan 8.250 nan 0.000 0.524 110 G N 1.374 110.188 108.800 0.023 0.000 2.353 110 G HA2 -0.145 3.815 3.960 0.000 0.000 0.615 110 G HA3 -0.145 3.815 3.960 0.000 0.000 0.615 110 G C -1.534 173.374 174.900 0.013 0.000 1.280 110 G CA -1.036 44.070 45.100 0.010 0.000 1.000 110 G HN 0.128 nan 8.290 nan 0.000 0.516 111 E N -0.694 119.508 120.200 0.002 0.000 2.354 111 E HA 0.557 4.907 4.350 0.000 0.000 0.269 111 E C -0.079 176.511 176.600 -0.016 0.000 1.036 111 E CA -0.040 56.362 56.400 0.004 0.000 0.876 111 E CB 1.279 30.982 29.700 0.004 0.000 1.009 111 E HN 0.421 nan 8.360 nan 0.000 0.416 112 I N 1.903 122.473 120.570 -0.000 0.000 2.499 112 I HA 0.168 4.338 4.170 0.000 0.000 0.288 112 I C -0.339 175.773 176.117 -0.009 0.000 1.048 112 I CA -0.621 60.670 61.300 -0.015 0.000 1.062 112 I CB 2.257 40.280 38.000 0.037 0.000 1.238 112 I HN 0.374 nan 8.210 nan 0.000 0.426 113 T N 4.329 118.858 114.554 -0.041 0.000 2.856 113 T HA 0.603 4.953 4.350 0.000 0.000 0.292 113 T C 0.255 174.951 174.700 -0.006 0.000 0.980 113 T CA -0.385 61.691 62.100 -0.041 0.000 1.091 113 T CB 1.446 70.261 68.868 -0.088 0.000 0.936 113 T HN 0.853 nan 8.240 nan 0.000 0.503 114 G N 0.515 109.321 108.800 0.010 0.000 2.725 114 G HA2 0.679 4.640 3.960 0.000 0.000 0.288 114 G HA3 0.679 4.640 3.960 0.000 0.000 0.288 114 G C -1.751 173.159 174.900 0.016 0.000 1.399 114 G CA -0.551 44.569 45.100 0.034 0.000 0.859 114 G HN 0.718 nan 8.290 nan 0.000 0.479 115 V N 0.177 120.107 119.914 0.027 0.000 2.789 115 V HA 0.625 4.745 4.120 0.000 0.000 0.311 115 V C -0.630 175.426 176.094 -0.063 0.000 1.073 115 V CA -1.006 61.285 62.300 -0.014 0.000 0.921 115 V CB 1.663 33.490 31.823 0.007 0.000 1.009 115 V HN 0.646 nan 8.190 nan 0.000 0.426 116 I N 6.017 126.486 120.570 -0.167 0.000 2.441 116 I HA 0.627 4.797 4.170 0.000 0.000 0.287 116 I C 0.842 176.763 176.117 -0.328 0.000 1.049 116 I CA 0.494 61.624 61.300 -0.284 0.000 1.381 116 I CB 1.088 38.862 38.000 -0.378 0.000 1.409 116 I HN 0.788 nan 8.210 nan 0.000 0.523 117 G N 3.584 112.012 108.800 -0.621 0.000 2.766 117 G HA2 0.759 4.719 3.960 0.000 0.000 0.288 117 G HA3 0.759 4.719 3.960 0.000 0.000 0.288 117 G C -1.057 173.134 174.900 -1.180 0.000 1.408 117 G CA -0.275 44.368 45.100 -0.762 0.000 0.852 117 G HN 0.659 nan 8.290 nan 0.000 0.487 118 S N -1.279 114.059 115.700 -0.603 0.000 2.843 118 S HA 0.609 5.079 4.470 0.000 0.000 0.301 118 S C -0.866 173.774 174.600 0.065 0.000 1.206 118 S CA -0.946 57.102 58.200 -0.253 0.000 0.875 118 S CB 1.109 64.205 63.200 -0.173 0.000 1.248 118 S HN 0.572 nan 8.310 nan 0.000 0.555 119 K N 1.518 121.954 120.400 0.060 0.000 2.295 119 K HA 0.426 4.746 4.320 0.000 0.000 0.270 119 K C -2.605 174.001 176.600 0.010 0.000 1.011 119 K CA -1.500 54.810 56.287 0.039 0.000 0.953 119 K CB -0.019 32.475 32.500 -0.009 0.000 0.956 119 K HN 0.364 nan 8.250 nan 0.000 0.477 120 P HA 0.028 nan 4.420 nan 0.000 0.268 120 P C -2.153 175.155 177.300 0.013 0.000 1.205 120 P CA -1.104 62.033 63.100 0.062 0.000 0.771 120 P CB 0.345 32.145 31.700 0.166 0.000 0.858 121 P HA -0.230 nan 4.420 nan 0.000 0.215 121 P C 1.387 178.713 177.300 0.042 0.000 1.157 121 P CA 1.556 64.683 63.100 0.044 0.000 0.874 121 P CB -0.496 31.239 31.700 0.059 0.000 0.790 122 H N -0.699 118.367 119.070 -0.006 0.000 2.518 122 H HA -0.013 4.544 4.556 0.000 0.000 0.289 122 H C 1.569 176.895 175.328 -0.004 0.000 1.051 122 H CA 0.992 57.037 56.048 -0.004 0.000 1.280 122 H CB -1.183 28.578 29.762 -0.003 0.000 1.380 122 H HN 0.214 nan 8.280 nan 0.000 0.566 123 I N 0.876 121.105 120.570 -0.567 0.000 3.419 123 I HA 0.036 4.206 4.170 0.000 0.000 0.286 123 I C 0.842 176.852 176.117 -0.178 0.000 1.268 123 I CA 0.048 61.099 61.300 -0.414 0.000 1.414 123 I CB 0.169 37.917 38.000 -0.420 0.000 1.074 123 I HN 0.017 nan 8.210 nan 0.000 0.457 124 L N 0.418 121.568 121.223 -0.121 0.000 2.439 124 L HA 0.248 4.588 4.340 0.000 0.000 0.259 124 L C 0.858 177.704 176.870 -0.040 0.000 1.129 124 L CA -0.523 54.279 54.840 -0.064 0.000 0.803 124 L CB 0.963 42.996 42.059 -0.043 0.000 1.161 124 L HN 0.141 nan 8.230 nan 0.000 0.462 125 S N 0.554 116.238 115.700 -0.027 0.000 2.603 125 S HA 0.208 4.678 4.470 0.000 0.000 0.268 125 S C -1.608 172.988 174.600 -0.006 0.000 1.317 125 S CA -1.066 57.125 58.200 -0.015 0.000 1.012 125 S CB 0.822 64.015 63.200 -0.011 0.000 0.926 125 S HN 0.528 nan 8.310 nan 0.000 0.539 126 P HA -0.097 nan 4.420 nan 0.000 0.218 126 P C 1.378 178.680 177.300 0.005 0.000 1.148 126 P CA 2.074 65.177 63.100 0.005 0.000 0.822 126 P CB -0.307 31.397 31.700 0.007 0.000 0.784 127 E N 0.731 120.933 120.200 0.003 0.000 2.033 127 E HA 0.008 4.359 4.350 0.000 0.000 0.189 127 E C 2.293 178.896 176.600 0.004 0.000 0.979 127 E CA 1.228 57.631 56.400 0.006 0.000 0.802 127 E CB -1.508 28.196 29.700 0.006 0.000 0.763 127 E HN 0.283 nan 8.360 nan 0.000 0.449 128 A N 0.456 123.276 122.820 -0.001 0.000 2.076 128 A HA -0.132 4.188 4.320 0.000 0.000 0.220 128 A C 2.273 179.853 177.584 -0.006 0.000 1.160 128 A CA 1.784 53.819 52.037 -0.004 0.000 0.653 128 A CB -0.436 18.558 19.000 -0.011 0.000 0.801 128 A HN 0.385 nan 8.150 nan 0.000 0.455 129 R N -1.008 119.489 120.500 -0.005 0.000 2.189 129 R HA -0.041 4.299 4.340 0.000 0.000 0.218 129 R C 1.520 177.818 176.300 -0.003 0.000 1.074 129 R CA 1.034 57.131 56.100 -0.005 0.000 0.991 129 R CB 0.011 30.312 30.300 0.001 0.000 0.883 129 R HN 0.176 nan 8.270 nan 0.000 0.457 130 K N 0.036 120.438 120.400 0.003 0.000 2.334 130 K HA 0.056 4.376 4.320 0.000 0.000 0.195 130 K C 0.366 176.974 176.600 0.013 0.000 1.045 130 K CA 0.599 56.891 56.287 0.009 0.000 1.004 130 K CB 0.640 33.149 32.500 0.014 0.000 0.837 130 K HN 0.047 nan 8.250 nan 0.000 0.510 131 K N 1.395 121.802 120.400 0.011 0.000 2.174 131 K HA 0.199 4.520 4.320 0.000 0.000 0.275 131 K C 0.023 176.627 176.600 0.007 0.000 1.015 131 K CA -0.283 56.016 56.287 0.019 0.000 0.933 131 K CB 0.913 33.425 32.500 0.020 0.000 1.025 131 K HN 0.064 nan 8.250 nan 0.000 0.463 132 S N 1.172 116.881 115.700 0.015 0.000 2.558 132 S HA 0.190 4.660 4.470 0.000 0.000 0.288 132 S C 0.286 174.877 174.600 -0.016 0.000 1.318 132 S CA -0.454 57.737 58.200 -0.015 0.000 1.056 132 S CB 0.102 63.303 63.200 0.002 0.000 0.853 132 S HN 0.536 nan 8.310 nan 0.000 0.505 133 V N 5.287 125.175 119.914 -0.044 0.000 2.715 133 V HA 0.133 4.254 4.120 0.000 0.000 0.299 133 V C 0.698 176.777 176.094 -0.024 0.000 1.054 133 V CA 0.009 62.285 62.300 -0.040 0.000 1.077 133 V CB 0.708 32.491 31.823 -0.066 0.000 0.972 133 V HN 0.867 nan 8.190 nan 0.000 0.484 134 E N 3.697 123.889 120.200 -0.014 0.000 2.313 134 E HA 0.216 4.566 4.350 0.000 0.000 0.276 134 E C 0.881 177.471 176.600 -0.016 0.000 1.031 134 E CA -0.318 56.084 56.400 0.003 0.000 0.857 134 E CB 1.294 30.996 29.700 0.004 0.000 1.040 134 E HN 0.514 nan 8.360 nan 0.000 0.408 135 I N 3.205 123.783 120.570 0.012 0.000 2.248 135 I HA -0.360 3.810 4.170 0.000 0.000 0.248 135 I C 2.372 178.416 176.117 -0.122 0.000 1.107 135 I CA 1.529 62.827 61.300 -0.003 0.000 1.373 135 I CB -0.455 37.600 38.000 0.092 0.000 1.055 135 I HN 0.540 nan 8.210 nan 0.000 0.418 136 K N 0.310 120.651 120.400 -0.097 0.000 2.360 136 K HA -0.067 4.253 4.320 0.000 0.000 0.201 136 K C 0.306 176.822 176.600 -0.140 0.000 1.046 136 K CA 0.909 57.110 56.287 -0.144 0.000 0.945 136 K CB -0.191 32.266 32.500 -0.073 0.000 0.750 136 K HN 0.264 nan 8.250 nan 0.000 0.464 140 I N 1.648 122.523 120.570 0.509 0.000 2.465 140 I HA 0.351 4.522 4.170 0.000 0.000 0.291 140 I C -1.353 175.043 176.117 0.465 0.000 1.014 140 I CA -0.543 60.936 61.300 0.298 0.000 1.093 140 I CB 1.720 39.787 38.000 0.112 0.000 1.267 140 I HN 0.551 nan 8.210 nan 0.000 0.431 141 D N 6.923 127.568 120.400 0.409 0.000 2.303 141 D HA 0.381 5.021 4.640 0.000 0.000 0.236 141 D C 0.275 176.692 176.300 0.195 0.000 1.068 141 D CA -0.344 53.892 54.000 0.393 0.000 0.830 141 D CB 1.383 42.475 40.800 0.486 0.000 1.109 141 D HN 0.527 nan 8.370 nan 0.000 0.496 142 I N 0.445 121.099 120.570 0.141 0.000 3.936 142 I HA 0.451 4.621 4.170 0.000 0.000 0.330 142 I C 1.039 177.280 176.117 0.206 0.000 1.509 142 I CA -0.527 60.868 61.300 0.159 0.000 1.126 142 I CB 0.430 38.559 38.000 0.215 0.000 1.115 142 I HN 0.484 nan 8.210 nan 0.000 0.424 143 G N 1.743 110.616 108.800 0.122 0.000 2.143 143 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 143 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 143 G C 0.340 175.352 174.900 0.187 0.000 0.991 143 G CA 0.092 45.271 45.100 0.132 0.000 0.689 143 G HN 0.929 nan 8.290 nan 0.000 0.522 144 A N -0.540 122.283 122.820 0.006 0.000 2.286 144 A HA 0.829 5.150 4.320 0.000 0.000 0.286 144 A C 1.190 178.565 177.584 -0.349 0.000 1.097 144 A CA 0.804 52.658 52.037 -0.305 0.000 0.821 144 A CB 0.988 19.667 19.000 -0.535 0.000 1.076 144 A HN 0.849 nan 8.150 nan 0.000 0.490 145 S N -0.466 115.040 115.700 -0.324 0.000 2.603 145 S HA 0.308 4.778 4.470 0.000 0.000 0.232 145 S C 0.163 174.626 174.600 -0.230 0.000 1.016 145 S CA 0.381 58.434 58.200 -0.245 0.000 0.976 145 S CB -0.141 62.976 63.200 -0.138 0.000 0.921 145 S HN 1.327 nan 8.310 nan 0.000 0.516 146 S N 0.072 115.604 115.700 -0.280 0.000 2.587 146 S HA 0.487 4.958 4.470 0.000 0.000 0.269 146 S C 0.081 174.538 174.600 -0.240 0.000 1.154 146 S CA -0.899 57.173 58.200 -0.214 0.000 0.824 146 S CB 1.560 64.657 63.200 -0.171 0.000 1.118 146 S HN 0.094 nan 8.310 nan 0.000 0.462 147 R N 0.834 121.235 120.500 -0.165 0.000 2.081 147 R HA -0.106 4.234 4.340 0.000 0.000 0.235 147 R C 1.996 178.193 176.300 -0.173 0.000 1.131 147 R CA 1.953 57.966 56.100 -0.146 0.000 0.960 147 R CB -0.527 29.721 30.300 -0.087 0.000 0.856 147 R HN 0.892 nan 8.270 nan 0.000 0.436 148 E N 0.489 120.593 120.200 -0.160 0.000 2.070 148 E HA -0.294 4.056 4.350 0.000 0.000 0.197 148 E C 1.826 178.281 176.600 -0.241 0.000 1.004 148 E CA 1.856 58.162 56.400 -0.157 0.000 0.805 148 E CB -0.079 29.547 29.700 -0.123 0.000 0.744 148 E HN 0.515 nan 8.360 nan 0.000 0.451 149 E N -0.193 119.794 120.200 -0.356 0.000 2.051 149 E HA -0.196 4.154 4.350 0.000 0.000 0.192 149 E C 1.979 178.025 176.600 -0.923 0.000 0.991 149 E CA 1.071 57.096 56.400 -0.626 0.000 0.799 149 E CB -0.204 29.075 29.700 -0.702 0.000 0.748 149 E HN 0.351 nan 8.360 nan 0.000 0.449 150 A N 1.007 123.411 122.820 -0.693 0.000 1.902 150 A HA -0.159 4.161 4.320 0.000 0.000 0.217 150 A C 2.206 179.666 177.584 -0.205 0.000 1.181 150 A CA 1.206 52.959 52.037 -0.472 0.000 0.623 150 A CB -0.662 18.182 19.000 -0.259 0.000 0.818 150 A HN 0.326 nan 8.150 nan 0.000 0.443 151 L N -0.853 120.265 121.223 -0.175 0.000 2.056 151 L HA -0.158 4.183 4.340 0.000 0.000 0.207 151 L C 2.734 179.583 176.870 -0.035 0.000 1.078 151 L CA 1.430 56.228 54.840 -0.070 0.000 0.749 151 L CB -0.473 41.546 42.059 -0.066 0.000 0.901 151 L HN 0.414 nan 8.230 nan 0.000 0.433 152 E N -0.050 120.093 120.200 -0.095 0.000 2.110 152 E HA -0.233 4.117 4.350 0.000 0.000 0.193 152 E C 1.937 178.638 176.600 0.168 0.000 0.988 152 E CA 1.289 57.687 56.400 -0.003 0.000 0.804 152 E CB -0.060 29.608 29.700 -0.054 0.000 0.745 152 E HN 0.473 nan 8.360 nan 0.000 0.458 153 W N -0.120 121.172 121.300 -0.013 0.000 2.699 153 W HA 0.149 4.809 4.660 0.000 0.000 0.249 153 W C 1.585 178.101 176.519 -0.005 0.000 1.280 153 W CA 1.183 58.522 57.345 -0.011 0.000 1.345 153 W CB -0.382 29.068 29.460 -0.017 0.000 1.128 153 W HN 0.356 nan 8.180 nan 0.000 0.642 154 G N -1.285 107.633 108.800 0.196 0.000 2.211 154 G HA2 -0.240 3.720 3.960 0.000 0.000 0.201 154 G HA3 -0.240 3.720 3.960 0.000 0.000 0.201 154 G C 0.022 174.982 174.900 0.099 0.000 0.997 154 G CA -0.184 44.988 45.100 0.121 0.000 0.652 154 G HN -0.033 nan 8.290 nan 0.000 0.500 155 V N 1.341 121.322 119.914 0.112 0.000 2.673 155 V HA 0.585 4.706 4.120 0.000 0.000 0.303 155 V C 0.445 176.574 176.094 0.058 0.000 1.046 155 V CA 0.528 62.881 62.300 0.088 0.000 1.126 155 V CB 1.430 33.307 31.823 0.092 0.000 0.934 155 V HN 0.575 nan 8.190 nan 0.000 0.487 156 L N 7.019 128.278 121.223 0.059 0.000 2.505 156 L HA 0.616 4.956 4.340 0.000 0.000 0.259 156 L C -2.735 174.169 176.870 0.056 0.000 0.952 156 L CA -1.553 53.315 54.840 0.048 0.000 0.840 156 L CB 2.748 44.833 42.059 0.043 0.000 1.358 156 L HN 0.359 nan 8.230 nan 0.000 0.409 157 P HA 0.335 nan 4.420 nan 0.000 0.264 157 P C 0.404 177.740 177.300 0.060 0.000 1.183 157 P CA 1.314 64.449 63.100 0.059 0.000 0.763 157 P CB 0.713 32.441 31.700 0.047 0.000 0.807 158 G N 1.751 110.595 108.800 0.072 0.000 2.259 158 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 158 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 158 G C 0.276 175.220 174.900 0.073 0.000 1.001 158 G CA -0.271 44.870 45.100 0.068 0.000 0.627 158 G HN 0.481 nan 8.290 nan 0.000 0.501 162 V N 7.601 127.577 119.914 0.103 0.000 2.823 162 V HA 0.689 4.809 4.120 0.000 0.000 0.312 162 V C -2.403 173.735 176.094 0.074 0.000 1.072 162 V CA -2.282 60.053 62.300 0.058 0.000 0.937 162 V CB 3.078 34.922 31.823 0.036 0.000 1.013 162 V HN 0.438 nan 8.190 nan 0.000 0.430 163 P HA 0.235 nan 4.420 nan 0.000 0.269 163 P C -1.623 175.682 177.300 0.009 0.000 1.215 163 P CA 0.281 63.263 63.100 -0.197 0.000 0.780 163 P CB 0.206 31.509 31.700 -0.663 0.000 0.898 164 H N 1.869 120.991 119.070 0.088 0.000 2.505 164 H HA 0.693 5.249 4.556 0.000 0.000 0.338 164 H C -1.739 173.772 175.328 0.306 0.000 1.057 164 H CA -0.518 55.623 56.048 0.154 0.000 1.202 164 H CB 0.269 30.107 29.762 0.126 0.000 1.466 164 H HN 0.221 nan 8.280 nan 0.000 0.499 165 F N 2.975 122.637 119.950 -0.480 0.000 2.654 165 F HA 0.190 4.717 4.527 0.000 0.000 0.314 165 F C -1.276 174.343 175.800 -0.303 0.000 1.116 165 F CA -0.758 57.084 58.000 -0.262 0.000 1.017 165 F CB 1.668 40.638 39.000 -0.049 0.000 1.285 165 F HN 0.647 nan 8.300 nan 0.000 0.448 166 E N 5.161 124.984 120.200 -0.629 0.000 2.229 166 E HA 0.210 4.561 4.350 0.000 0.000 0.283 166 E C -0.949 175.648 176.600 -0.006 0.000 1.030 166 E CA -0.705 55.534 56.400 -0.269 0.000 0.836 166 E CB 0.773 30.314 29.700 -0.265 0.000 1.068 166 E HN 0.537 nan 8.360 nan 0.000 0.401 167 F N 4.142 124.071 119.950 -0.036 0.000 2.593 167 F HA 0.023 4.551 4.527 0.000 0.000 0.393 167 F C -0.580 175.258 175.800 0.063 0.000 1.037 167 F CA 0.746 58.760 58.000 0.024 0.000 1.195 167 F CB 0.522 39.505 39.000 -0.029 0.000 1.034 167 F HN 0.254 nan 8.300 nan 0.000 0.552 168 T N 6.336 120.737 114.554 -0.255 0.000 2.879 168 T HA 0.521 4.871 4.350 0.000 0.000 0.290 168 T C -0.359 174.227 174.700 -0.190 0.000 0.993 168 T CA -0.652 61.386 62.100 -0.103 0.000 0.975 168 T CB 1.431 70.324 68.868 0.042 0.000 0.981 168 T HN 0.356 nan 8.240 nan 0.000 0.439 172 N N 2.677 121.395 118.700 0.030 0.000 2.500 172 N HA 0.138 4.878 4.740 0.000 0.000 0.236 172 N C 0.475 176.063 175.510 0.131 0.000 1.022 172 N CA 0.234 53.336 53.050 0.086 0.000 0.935 172 N CB 0.651 39.209 38.487 0.118 0.000 1.147 172 N HN 0.094 nan 8.380 nan 0.000 0.512 173 E N 1.673 121.920 120.200 0.078 0.000 2.455 173 E HA -0.150 4.200 4.350 0.000 0.000 0.202 173 E C 0.752 177.354 176.600 0.004 0.000 1.045 173 E CA 0.654 57.088 56.400 0.056 0.000 0.872 173 E CB 0.335 30.064 29.700 0.048 0.000 0.792 173 E HN 0.497 nan 8.360 nan 0.000 0.542 174 K N 0.065 120.439 120.400 -0.042 0.000 2.228 174 K HA 0.017 4.337 4.320 0.000 0.000 0.202 174 K C 0.259 176.557 176.600 -0.503 0.000 1.051 174 K CA 0.438 56.510 56.287 -0.359 0.000 0.960 174 K CB 0.047 32.158 32.500 -0.649 0.000 0.743 174 K HN 0.042 nan 8.250 nan 0.000 0.458 175 F N 1.451 121.247 119.950 -0.256 0.000 2.411 175 F HA 0.287 4.814 4.527 0.001 0.000 0.355 175 F C 0.368 176.102 175.800 -0.110 0.000 1.117 175 F CA -0.561 57.338 58.000 -0.168 0.000 1.139 175 F CB 0.583 39.540 39.000 -0.072 0.000 1.120 175 F HN -0.265 nan 8.300 nan 0.000 0.493 176 L N 5.216 126.438 121.223 -0.002 0.000 2.356 176 L HA 0.530 4.870 4.340 0.000 0.000 0.277 176 L C -1.063 175.941 176.870 0.223 0.000 0.996 176 L CA -0.948 53.909 54.840 0.029 0.000 0.822 176 L CB 1.906 43.996 42.059 0.053 0.000 1.256 176 L HN 0.409 nan 8.230 nan 0.000 0.413 177 L N 3.668 124.959 121.223 0.114 0.000 2.287 177 L HA 0.933 5.273 4.340 0.000 0.000 0.287 177 L C -0.338 176.549 176.870 0.027 0.000 1.022 177 L CA 0.119 55.071 54.840 0.188 0.000 0.814 177 L CB 1.243 43.404 42.059 0.169 0.000 1.217 177 L HN 0.806 nan 8.230 nan 0.000 0.420 178 A N 4.342 127.119 122.820 -0.071 0.000 2.566 178 A HA 0.581 4.901 4.320 0.000 0.000 0.290 178 A C -1.476 175.838 177.584 -0.449 0.000 1.071 178 A CA -0.766 51.077 52.037 -0.323 0.000 0.658 178 A CB 1.059 19.653 19.000 -0.676 0.000 1.285 178 A HN 0.697 nan 8.150 nan 0.000 0.427 179 K N 0.251 120.475 120.400 -0.293 0.000 2.126 179 K HA 0.650 4.971 4.320 0.000 0.000 0.257 179 K C 0.582 176.991 176.600 -0.317 0.000 1.007 179 K CA 0.300 56.443 56.287 -0.240 0.000 0.928 179 K CB 1.055 33.489 32.500 -0.110 0.000 1.013 179 K HN 2.411 nan 8.250 nan 0.000 0.473 180 A N 0.900 123.608 122.820 -0.186 0.000 2.832 180 A HA -0.156 4.164 4.320 0.000 0.000 0.280 180 A C 0.718 178.252 177.584 -0.083 0.000 1.464 180 A CA 1.369 53.331 52.037 -0.126 0.000 0.804 180 A CB -2.647 16.281 19.000 -0.120 0.000 1.020 180 A HN 1.013 nan 8.150 nan 0.000 0.563 181 W N -0.243 121.039 121.300 -0.030 0.000 2.364 181 W HA -0.025 4.635 4.660 0.000 0.000 0.281 181 W C 1.090 177.567 176.519 -0.071 0.000 1.219 181 W CA 0.663 57.977 57.345 -0.051 0.000 1.220 181 W CB 0.209 29.636 29.460 -0.054 0.000 1.127 181 W HN 0.640 nan 8.180 nan 0.000 0.556 182 D N 0.428 120.930 120.400 0.171 0.000 2.428 182 D HA 0.016 4.656 4.640 0.000 0.000 0.221 182 D C -0.670 175.646 176.300 0.026 0.000 1.123 182 D CA 0.101 54.156 54.000 0.092 0.000 0.869 182 D CB -0.038 40.862 40.800 0.167 0.000 1.032 182 D HN -0.158 nan 8.370 nan 0.000 0.506 183 N N 3.165 121.750 118.700 -0.191 0.000 2.610 183 N HA 0.095 4.835 4.740 0.000 0.000 0.307 183 N C 0.558 175.961 175.510 -0.179 0.000 1.813 183 N CA -0.348 52.507 53.050 -0.326 0.000 0.901 183 N CB 0.201 38.074 38.487 -1.024 0.000 1.354 183 N HN 0.144 nan 8.380 nan 0.000 0.491 184 R N 0.022 120.503 120.500 -0.032 0.000 2.189 184 R HA 0.039 4.380 4.340 0.000 0.000 0.223 184 R C 1.405 177.748 176.300 0.071 0.000 1.092 184 R CA 0.356 56.459 56.100 0.005 0.000 0.989 184 R CB -0.463 29.828 30.300 -0.017 0.000 0.876 184 R HN 0.389 nan 8.270 nan 0.000 0.457 185 I N 0.544 121.204 120.570 0.150 0.000 2.394 185 I HA -0.079 4.091 4.170 0.000 0.000 0.251 185 I C 2.025 178.181 176.117 0.064 0.000 1.136 185 I CA 1.274 62.625 61.300 0.086 0.000 1.425 185 I CB -0.555 37.461 38.000 0.028 0.000 1.079 185 I HN 0.151 nan 8.210 nan 0.000 0.425 186 G N -0.737 108.076 108.800 0.023 0.000 2.408 186 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 186 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 186 G C 1.712 176.638 174.900 0.043 0.000 1.150 186 G CA 0.934 46.048 45.100 0.024 0.000 0.776 186 G HN 0.490 nan 8.290 nan 0.000 0.542 187 C N 0.996 120.308 119.300 0.020 0.000 2.425 187 C HA 0.165 4.625 4.460 0.000 0.000 0.277 187 C C 3.522 178.551 174.990 0.065 0.000 1.280 187 C CA 0.789 59.832 59.018 0.041 0.000 1.744 187 C CB -0.922 26.833 27.740 0.024 0.000 1.989 187 C HN 0.559 nan 8.230 nan 0.000 0.491 188 A N 0.520 123.379 122.820 0.065 0.000 1.902 188 A HA -0.113 4.207 4.320 0.000 0.000 0.217 188 A C 2.020 179.742 177.584 0.230 0.000 1.181 188 A CA 1.548 53.644 52.037 0.098 0.000 0.623 188 A CB -0.588 18.401 19.000 -0.020 0.000 0.818 188 A HN 0.602 nan 8.150 nan 0.000 0.443 189 I N -0.255 120.470 120.570 0.259 0.000 2.226 189 I HA -0.298 3.872 4.170 0.000 0.000 0.245 189 I C 2.977 179.118 176.117 0.039 0.000 1.100 189 I CA 1.083 62.468 61.300 0.141 0.000 1.374 189 I CB -0.367 37.681 38.000 0.079 0.000 1.057 189 I HN 0.370 nan 8.210 nan 0.000 0.413 190 A N 1.026 123.882 122.820 0.060 0.000 1.902 190 A HA -0.176 4.144 4.320 0.000 0.000 0.217 190 A C 2.288 179.902 177.584 0.051 0.000 1.181 190 A CA 1.488 53.557 52.037 0.052 0.000 0.623 190 A CB -0.771 18.277 19.000 0.080 0.000 0.818 190 A HN 0.375 nan 8.150 nan 0.000 0.443 191 I N -0.246 120.373 120.570 0.080 0.000 2.142 191 I HA -0.237 3.933 4.170 0.000 0.000 0.240 191 I C 1.815 177.931 176.117 -0.002 0.000 1.078 191 I CA 1.663 63.031 61.300 0.112 0.000 1.343 191 I CB -0.456 37.634 38.000 0.151 0.000 1.046 191 I HN 0.204 nan 8.210 nan 0.000 0.405 192 D N 0.231 120.612 120.400 -0.031 0.000 2.264 192 D HA -0.100 4.540 4.640 0.000 0.000 0.208 192 D C 2.268 178.440 176.300 -0.213 0.000 0.966 192 D CA 0.814 54.726 54.000 -0.146 0.000 0.864 192 D CB -0.052 40.688 40.800 -0.100 0.000 0.933 192 D HN 0.119 nan 8.370 nan 0.000 0.499 193 V N 0.412 120.229 119.914 -0.161 0.000 2.323 193 V HA -0.186 3.935 4.120 0.000 0.000 0.244 193 V C 2.344 178.321 176.094 -0.196 0.000 1.041 193 V CA 0.935 63.129 62.300 -0.177 0.000 1.025 193 V CB -0.249 31.491 31.823 -0.137 0.000 0.656 193 V HN 0.143 nan 8.190 nan 0.000 0.451 194 L N -0.114 121.018 121.223 -0.151 0.000 2.131 194 L HA -0.123 4.218 4.340 0.000 0.000 0.210 194 L C 2.538 179.239 176.870 -0.281 0.000 1.092 194 L CA 1.781 56.546 54.840 -0.126 0.000 0.759 194 L CB -0.854 41.227 42.059 0.036 0.000 0.903 194 L HN 0.246 nan 8.230 nan 0.000 0.435 195 R N -0.359 119.773 120.500 -0.613 0.000 2.083 195 R HA -0.182 4.159 4.340 0.000 0.000 0.237 195 R C 2.026 178.025 176.300 -0.502 0.000 1.137 195 R CA 1.708 57.119 56.100 -1.148 0.000 0.951 195 R CB -0.177 29.453 30.300 -1.118 0.000 0.851 195 R HN 0.402 nan 8.270 nan 0.000 0.434 196 N N 0.886 119.388 118.700 -0.331 0.000 2.166 196 N HA -0.140 4.600 4.740 0.000 0.000 0.186 196 N C 1.803 177.223 175.510 -0.149 0.000 1.019 196 N CA 1.078 54.005 53.050 -0.205 0.000 0.856 196 N CB -0.215 38.162 38.487 -0.184 0.000 0.993 196 N HN 0.301 nan 8.380 nan 0.000 0.426 197 L N 0.832 121.951 121.223 -0.173 0.000 2.362 197 L HA -0.080 4.260 4.340 0.000 0.000 0.219 197 L C 2.391 179.266 176.870 0.009 0.000 1.134 197 L CA 0.566 55.324 54.840 -0.136 0.000 0.807 197 L CB -0.321 41.524 42.059 -0.357 0.000 0.927 197 L HN 0.246 nan 8.230 nan 0.000 0.447 198 Q N 1.099 120.898 119.800 -0.002 0.000 2.167 198 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 198 Q C 0.707 176.744 176.000 0.062 0.000 0.970 198 Q CA 1.418 57.269 55.803 0.079 0.000 0.855 198 Q CB 0.177 29.000 28.738 0.143 0.000 0.911 198 Q HN 0.564 nan 8.270 nan 0.000 0.438 199 N N -0.282 118.432 118.700 0.023 0.000 2.328 199 N HA 0.107 4.847 4.740 0.000 0.000 0.247 199 N C -1.312 174.208 175.510 0.017 0.000 1.165 199 N CA -0.092 52.970 53.050 0.020 0.000 0.873 199 N CB 1.513 40.003 38.487 0.005 0.000 1.125 199 N HN -0.077 nan 8.380 nan 0.000 0.513 200 T N -0.484 114.094 114.554 0.040 0.000 3.012 200 T HA 0.108 4.458 4.350 0.000 0.000 0.330 200 T C -1.929 172.835 174.700 0.107 0.000 1.321 200 T CA -0.800 61.327 62.100 0.044 0.000 1.067 200 T CB 0.977 69.853 68.868 0.014 0.000 1.235 200 T HN -0.077 nan 8.240 nan 0.000 0.479 201 D N 3.094 123.537 120.400 0.072 0.000 2.382 201 D HA 0.324 4.964 4.640 0.000 0.000 0.245 201 D C -0.027 176.354 176.300 0.135 0.000 1.120 201 D CA 0.529 54.566 54.000 0.062 0.000 0.890 201 D CB 0.596 41.401 40.800 0.008 0.000 1.201 201 D HN 0.798 nan 8.370 nan 0.000 0.433 202 H N -2.320 116.746 119.070 -0.008 0.000 2.966 202 H HA 0.341 4.897 4.556 0.001 0.000 0.347 202 H C -2.752 172.577 175.328 0.001 0.000 1.048 202 H CA -1.802 54.244 56.048 -0.003 0.000 1.295 202 H CB 1.889 31.649 29.762 -0.004 0.000 1.744 202 H HN 0.010 nan 8.280 nan 0.000 0.513 203 P HA 0.039 nan 4.420 nan 0.000 0.246 203 P C -1.157 176.152 177.300 0.014 0.000 1.686 203 P CA 0.218 63.309 63.100 -0.015 0.000 0.867 203 P CB -0.454 31.253 31.700 0.012 0.000 1.733 204 N N -0.617 118.098 118.700 0.026 0.000 3.378 204 N HA 0.392 5.132 4.740 0.000 0.000 0.294 204 N C -1.278 174.295 175.510 0.106 0.000 1.544 204 N CA -1.026 52.077 53.050 0.088 0.000 0.872 204 N CB 0.386 38.961 38.487 0.146 0.000 1.670 204 N HN -0.221 nan 8.380 nan 0.000 0.551 205 I N 0.499 121.144 120.570 0.125 0.000 2.389 205 I HA 0.495 4.665 4.170 0.000 0.000 0.288 205 I C -0.891 175.276 176.117 0.083 0.000 0.999 205 I CA -1.138 60.204 61.300 0.070 0.000 1.129 205 I CB 1.753 39.781 38.000 0.047 0.000 1.288 205 I HN 0.235 nan 8.210 nan 0.000 0.444 206 V N 6.701 126.617 119.914 0.003 0.000 2.513 206 V HA 0.374 4.495 4.120 0.000 0.000 0.299 206 V C -1.032 174.979 176.094 -0.138 0.000 1.035 206 V CA -0.661 61.649 62.300 0.017 0.000 0.889 206 V CB 1.591 33.397 31.823 -0.030 0.000 0.988 206 V HN 0.398 nan 8.190 nan 0.000 0.440 207 Y N 1.868 122.205 120.300 0.061 0.000 2.328 207 Y HA 0.640 5.190 4.550 0.000 0.000 0.333 207 Y C 0.786 176.723 175.900 0.062 0.000 0.958 207 Y CA -0.655 57.481 58.100 0.060 0.000 1.167 207 Y CB 1.877 40.367 38.460 0.051 0.000 1.151 207 Y HN 0.713 nan 8.280 nan 0.000 0.470 208 G N 2.861 111.763 108.800 0.170 0.000 2.338 208 G HA2 0.510 4.470 3.960 0.000 0.000 0.295 208 G HA3 0.510 4.470 3.960 0.000 0.000 0.295 208 G C -1.054 173.936 174.900 0.150 0.000 1.132 208 G CA -0.347 44.835 45.100 0.137 0.000 0.922 208 G HN 0.430 nan 8.290 nan 0.000 0.427 209 V N 1.717 121.714 119.914 0.137 0.000 2.680 209 V HA 0.795 4.915 4.120 0.000 0.000 0.309 209 V C 0.583 176.741 176.094 0.106 0.000 1.052 209 V CA -0.650 61.724 62.300 0.123 0.000 0.908 209 V CB 2.189 34.080 31.823 0.114 0.000 1.001 209 V HN 0.868 nan 8.190 nan 0.000 0.431 210 G N 1.667 110.527 108.800 0.100 0.000 2.955 210 G HA2 0.523 4.483 3.960 0.000 0.000 0.336 210 G HA3 0.523 4.483 3.960 0.000 0.000 0.336 210 G C 0.092 175.052 174.900 0.099 0.000 1.264 210 G CA -0.184 44.974 45.100 0.096 0.000 1.096 210 G HN 0.814 nan 8.290 nan 0.000 0.486 211 T N -0.785 113.838 114.554 0.115 0.000 2.860 211 T HA 0.554 4.904 4.350 0.000 0.000 0.299 211 T C 0.701 175.462 174.700 0.101 0.000 1.045 211 T CA -0.195 61.965 62.100 0.100 0.000 1.071 211 T CB 1.559 70.485 68.868 0.096 0.000 0.985 211 T HN 0.921 nan 8.240 nan 0.000 0.537 212 V N 0.036 119.990 119.914 0.067 0.000 2.975 212 V HA 0.496 4.616 4.120 0.000 0.000 0.318 212 V C 0.309 176.417 176.094 0.024 0.000 1.077 212 V CA -1.359 60.973 62.300 0.053 0.000 1.000 212 V CB 0.809 32.656 31.823 0.041 0.000 1.066 212 V HN 1.047 nan 8.190 nan 0.000 0.452 213 Q N -0.350 119.456 119.800 0.009 0.000 2.435 213 Q HA -0.247 4.093 4.340 0.000 0.000 0.312 213 Q C 1.060 177.016 176.000 -0.073 0.000 1.333 213 Q CA 1.037 56.826 55.803 -0.024 0.000 0.883 213 Q CB -0.974 27.759 28.738 -0.008 0.000 1.170 213 Q HN 0.948 nan 8.270 nan 0.000 0.443 214 E N 1.275 121.377 120.200 -0.162 0.000 2.107 214 E HA -0.156 4.194 4.350 0.000 0.000 0.191 214 E C 1.148 177.596 176.600 -0.253 0.000 0.982 214 E CA 0.904 57.138 56.400 -0.276 0.000 0.809 214 E CB 0.300 29.607 29.700 -0.655 0.000 0.756 214 E HN 0.444 nan 8.360 nan 0.000 0.459 215 E N 0.410 120.459 120.200 -0.251 0.000 2.409 215 E HA -0.092 4.258 4.350 0.000 0.000 0.198 215 E C 1.790 178.350 176.600 -0.067 0.000 1.024 215 E CA 0.928 57.243 56.400 -0.142 0.000 0.861 215 E CB 0.226 29.842 29.700 -0.139 0.000 0.788 215 E HN 0.282 nan 8.360 nan 0.000 0.521 216 V N -4.206 115.676 119.914 -0.053 0.000 3.427 216 V HA 0.572 4.692 4.120 0.000 0.000 0.305 216 V C 1.021 177.107 176.094 -0.013 0.000 1.412 216 V CA 0.270 62.560 62.300 -0.016 0.000 1.086 216 V CB 0.543 32.365 31.823 -0.001 0.000 0.964 216 V HN 0.120 nan 8.190 nan 0.000 0.439 217 G N 0.644 109.426 108.800 -0.029 0.000 2.332 217 G HA2 -0.059 3.902 3.960 0.000 0.000 0.216 217 G HA3 -0.059 3.902 3.960 0.000 0.000 0.216 217 G C 0.082 174.967 174.900 -0.025 0.000 1.041 217 G CA -0.296 44.793 45.100 -0.020 0.000 0.836 217 G HN 0.803 nan 8.290 nan 0.000 0.530 218 L N -1.221 119.975 121.223 -0.045 0.000 3.737 218 L HA -0.304 4.036 4.340 0.000 0.000 0.418 218 L C 2.212 179.071 176.870 -0.019 0.000 1.216 218 L CA 1.173 55.992 54.840 -0.036 0.000 0.915 218 L CB -1.480 40.570 42.059 -0.015 0.000 1.834 218 L HN 0.480 nan 8.230 nan 0.000 0.943 219 R N 0.647 121.134 120.500 -0.021 0.000 2.062 219 R HA -0.047 4.293 4.340 0.000 0.000 0.229 219 R C 2.273 178.571 176.300 -0.003 0.000 1.128 219 R CA 1.503 57.597 56.100 -0.011 0.000 0.960 219 R CB -0.299 29.995 30.300 -0.010 0.000 0.855 219 R HN 0.566 nan 8.270 nan 0.000 0.432 220 G N 0.766 109.567 108.800 0.002 0.000 2.443 220 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 220 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 220 G C 1.539 176.453 174.900 0.024 0.000 1.131 220 G CA 0.708 45.819 45.100 0.017 0.000 0.775 220 G HN 0.391 nan 8.290 nan 0.000 0.547 221 A N 0.747 123.580 122.820 0.022 0.000 1.933 221 A HA -0.026 4.294 4.320 0.000 0.000 0.218 221 A C 2.185 179.783 177.584 0.022 0.000 1.175 221 A CA 2.104 54.158 52.037 0.029 0.000 0.628 221 A CB -0.390 18.628 19.000 0.029 0.000 0.814 221 A HN 0.409 nan 8.150 nan 0.000 0.444 222 K N -0.393 120.015 120.400 0.013 0.000 2.002 222 K HA -0.166 4.154 4.320 0.000 0.000 0.209 222 K C 2.207 178.822 176.600 0.024 0.000 1.048 222 K CA 2.133 58.426 56.287 0.010 0.000 0.930 222 K CB -0.396 32.099 32.500 -0.008 0.000 0.714 222 K HN 0.615 nan 8.250 nan 0.000 0.438 223 T N -1.405 113.157 114.554 0.014 0.000 2.821 223 T HA -0.006 4.345 4.350 0.000 0.000 0.267 223 T C 2.026 176.762 174.700 0.060 0.000 1.046 223 T CA 0.963 63.076 62.100 0.022 0.000 1.139 223 T CB -0.333 68.537 68.868 0.002 0.000 0.871 223 T HN 0.264 nan 8.240 nan 0.000 0.454 224 A N 1.887 124.733 122.820 0.042 0.000 1.898 224 A HA 0.423 4.743 4.320 0.000 0.000 0.216 224 A C 2.813 180.402 177.584 0.008 0.000 1.181 224 A CA 1.643 53.700 52.037 0.033 0.000 0.620 224 A CB -1.352 17.669 19.000 0.034 0.000 0.819 224 A HN 0.714 nan 8.150 nan 0.000 0.442 225 A N -0.878 121.948 122.820 0.010 0.000 1.930 225 A HA -0.160 4.160 4.320 0.000 0.000 0.217 225 A C 1.979 179.556 177.584 -0.012 0.000 1.175 225 A CA 2.011 54.034 52.037 -0.023 0.000 0.627 225 A CB -0.869 18.125 19.000 -0.010 0.000 0.815 225 A HN 0.811 nan 8.150 nan 0.000 0.443 226 H N -0.309 118.729 119.070 -0.053 0.000 2.387 226 H HA -0.080 4.476 4.556 0.000 0.000 0.299 226 H C 2.026 177.322 175.328 -0.052 0.000 1.090 226 H CA 2.232 58.251 56.048 -0.048 0.000 1.332 226 H CB -0.194 29.549 29.762 -0.032 0.000 1.386 226 H HN 0.366 nan 8.280 nan 0.000 0.516 227 T N 0.289 114.871 114.554 0.046 0.000 2.821 227 T HA -0.076 4.274 4.350 0.000 0.000 0.267 227 T C 2.026 176.653 174.700 -0.123 0.000 1.046 227 T CA 1.598 63.689 62.100 -0.015 0.000 1.139 227 T CB -0.076 68.813 68.868 0.036 0.000 0.871 227 T HN 0.330 nan 8.240 nan 0.000 0.454 228 I N -0.075 120.386 120.570 -0.181 0.000 2.585 228 I HA 0.002 4.172 4.170 0.000 0.000 0.254 228 I C 0.346 176.282 176.117 -0.302 0.000 1.129 228 I CA 0.266 61.358 61.300 -0.346 0.000 1.455 228 I CB -0.028 37.651 38.000 -0.536 0.000 1.111 228 I HN 0.083 nan 8.210 nan 0.000 0.433 229 Q N 0.570 120.235 119.800 -0.224 0.000 2.459 229 Q HA -0.132 4.208 4.340 0.000 0.000 0.322 229 Q C -2.188 173.719 176.000 -0.156 0.000 1.427 229 Q CA 0.327 56.027 55.803 -0.172 0.000 0.861 229 Q CB -1.827 26.818 28.738 -0.156 0.000 1.137 229 Q HN 0.352 nan 8.270 nan 0.000 0.394 230 P HA 0.084 nan 4.420 nan 0.000 0.272 230 P C 0.249 177.492 177.300 -0.094 0.000 1.230 230 P CA -0.051 62.967 63.100 -0.137 0.000 0.788 230 P CB 0.779 32.393 31.700 -0.144 0.000 0.949 231 D N 0.140 120.497 120.400 -0.071 0.000 2.338 231 D HA 0.159 4.799 4.640 0.000 0.000 0.208 231 D C 0.529 176.746 176.300 -0.139 0.000 0.997 231 D CA 0.972 54.925 54.000 -0.079 0.000 0.880 231 D CB 0.567 41.347 40.800 -0.033 0.000 0.980 231 D HN 0.240 nan 8.370 nan 0.000 0.509 232 I N 0.424 120.901 120.570 -0.155 0.000 2.827 232 I HA 0.500 4.670 4.170 0.000 0.000 0.298 232 I C -0.979 174.953 176.117 -0.307 0.000 1.235 232 I CA -0.948 60.187 61.300 -0.274 0.000 1.021 232 I CB 2.126 39.955 38.000 -0.286 0.000 1.259 232 I HN -0.256 nan 8.210 nan 0.000 0.427 233 A N 4.849 127.403 122.820 -0.444 0.000 2.486 233 A HA 0.869 5.190 4.320 0.000 0.000 0.300 233 A C -1.900 175.376 177.584 -0.514 0.000 1.048 233 A CA -0.362 51.465 52.037 -0.350 0.000 0.696 233 A CB 1.423 20.330 19.000 -0.155 0.000 1.278 233 A HN 0.377 nan 8.150 nan 0.000 0.405 234 F N 1.189 121.137 119.950 -0.003 0.000 2.460 234 F HA 0.565 5.092 4.527 0.000 0.000 0.341 234 F C 0.897 176.700 175.800 0.005 0.000 1.130 234 F CA -0.675 57.320 58.000 -0.008 0.000 0.962 234 F CB 2.350 41.341 39.000 -0.015 0.000 1.171 234 F HN 0.711 nan 8.300 nan 0.000 0.436 235 G N 2.571 111.473 108.800 0.169 0.000 2.320 235 G HA2 0.534 4.494 3.960 0.000 0.000 0.300 235 G HA3 0.534 4.494 3.960 0.000 0.000 0.300 235 G C -0.940 174.027 174.900 0.112 0.000 1.126 235 G CA -0.640 44.530 45.100 0.117 0.000 0.896 235 G HN 0.604 nan 8.290 nan 0.000 0.436 236 V N 0.621 120.594 119.914 0.097 0.000 2.417 236 V HA 0.801 4.921 4.120 0.000 0.000 0.291 236 V C -0.782 175.343 176.094 0.053 0.000 1.024 236 V CA -0.949 61.388 62.300 0.062 0.000 0.861 236 V CB 1.616 33.467 31.823 0.046 0.000 0.985 236 V HN 0.629 nan 8.190 nan 0.000 0.436 237 D N 2.019 122.442 120.400 0.039 0.000 2.946 237 D HA 0.540 5.181 4.640 0.000 0.000 0.337 237 D C -1.040 175.268 176.300 0.013 0.000 1.332 237 D CA 0.146 54.166 54.000 0.033 0.000 0.935 237 D CB 2.341 43.197 40.800 0.092 0.000 1.440 237 D HN 0.835 nan 8.370 nan 0.000 0.540 238 V N -1.278 118.645 119.914 0.016 0.000 2.713 238 V HA 1.013 5.133 4.120 0.000 0.000 0.307 238 V C 0.406 176.488 176.094 -0.022 0.000 1.052 238 V CA -0.137 62.156 62.300 -0.011 0.000 0.967 238 V CB 1.175 32.998 31.823 -0.001 0.000 1.019 238 V HN 0.549 nan 8.190 nan 0.000 0.459 239 G N 1.883 110.656 108.800 -0.044 0.000 2.600 239 G HA2 0.691 4.652 3.960 0.000 0.000 0.303 239 G HA3 0.691 4.652 3.960 0.000 0.000 0.303 239 G C -1.269 173.588 174.900 -0.072 0.000 1.253 239 G CA -1.044 44.027 45.100 -0.048 0.000 0.974 239 G HN 0.706 nan 8.290 nan 0.000 0.483 240 I N 1.331 121.857 120.570 -0.073 0.000 2.395 240 I HA 0.451 4.621 4.170 0.000 0.000 0.289 240 I C 1.007 177.073 176.117 -0.085 0.000 1.023 240 I CA -0.223 61.024 61.300 -0.089 0.000 1.350 240 I CB 1.336 39.284 38.000 -0.087 0.000 1.409 240 I HN 0.525 nan 8.210 nan 0.000 0.507 241 A N 4.307 127.061 122.820 -0.109 0.000 2.354 241 A HA 0.638 4.958 4.320 0.000 0.000 0.269 241 A C 0.963 178.499 177.584 -0.081 0.000 1.109 241 A CA -0.047 51.929 52.037 -0.101 0.000 0.800 241 A CB 0.231 19.153 19.000 -0.131 0.000 1.045 241 A HN 0.926 nan 8.150 nan 0.000 0.489 242 G N 0.538 109.305 108.800 -0.056 0.000 3.899 242 G HA2 0.314 4.275 3.960 0.000 0.000 0.293 242 G HA3 0.314 4.275 3.960 0.000 0.000 0.293 242 G C -0.062 174.824 174.900 -0.023 0.000 1.054 242 G CA 0.488 45.566 45.100 -0.037 0.000 0.846 242 G HN 0.772 nan 8.290 nan 0.000 0.525 243 D N 0.493 120.878 120.400 -0.024 0.000 2.427 243 D HA 0.062 4.702 4.640 0.000 0.000 0.224 243 D C 0.924 177.234 176.300 0.017 0.000 1.157 243 D CA -0.222 53.776 54.000 -0.002 0.000 0.828 243 D CB -0.300 40.502 40.800 0.003 0.000 0.974 243 D HN 0.179 nan 8.370 nan 0.000 0.498 244 T N -3.209 111.358 114.554 0.021 0.000 2.952 244 T HA 0.596 4.946 4.350 0.000 0.000 0.286 244 T C -2.661 172.072 174.700 0.056 0.000 1.024 244 T CA -2.096 60.040 62.100 0.059 0.000 1.029 244 T CB 1.231 70.160 68.868 0.101 0.000 1.094 244 T HN -0.272 nan 8.240 nan 0.000 0.515 245 P HA 0.291 nan 4.420 nan 0.000 0.264 245 P C 1.135 178.466 177.300 0.052 0.000 1.183 245 P CA 1.267 64.398 63.100 0.052 0.000 0.763 245 P CB 0.004 31.737 31.700 0.055 0.000 0.807 246 G N 2.062 110.885 108.800 0.037 0.000 2.195 246 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 246 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 246 G C 0.101 175.016 174.900 0.024 0.000 0.984 246 G CA -0.298 44.822 45.100 0.034 0.000 0.633 246 G HN 0.494 nan 8.290 nan 0.000 0.525 247 I N 2.304 122.886 120.570 0.020 0.000 2.359 247 I HA 0.515 4.685 4.170 0.000 0.000 0.294 247 I C 0.857 176.976 176.117 0.003 0.000 0.987 247 I CA -0.358 60.947 61.300 0.008 0.000 1.225 247 I CB 1.827 39.829 38.000 0.003 0.000 1.366 247 I HN 0.305 nan 8.210 nan 0.000 0.466 248 S N 3.338 119.037 115.700 -0.002 0.000 2.687 248 S HA 0.338 4.808 4.470 0.000 0.000 0.283 248 S C 0.674 175.270 174.600 -0.008 0.000 1.170 248 S CA -0.720 57.478 58.200 -0.004 0.000 1.008 248 S CB 1.820 65.018 63.200 -0.004 0.000 1.026 248 S HN 0.667 nan 8.310 nan 0.000 0.541 249 E N 0.524 120.718 120.200 -0.009 0.000 2.153 249 E HA -0.176 4.174 4.350 0.000 0.000 0.194 249 E C 1.801 178.395 176.600 -0.011 0.000 0.988 249 E CA 0.983 57.376 56.400 -0.011 0.000 0.811 249 E CB -0.103 29.591 29.700 -0.011 0.000 0.746 249 E HN 0.725 nan 8.360 nan 0.000 0.466 250 K N 1.055 121.448 120.400 -0.012 0.000 2.097 250 K HA -0.197 4.123 4.320 0.000 0.000 0.206 250 K C 1.642 178.233 176.600 -0.015 0.000 1.049 250 K CA 1.392 57.671 56.287 -0.014 0.000 0.933 250 K CB 0.144 32.636 32.500 -0.014 0.000 0.717 250 K HN 0.110 nan 8.250 nan 0.000 0.442 251 E N -0.544 119.647 120.200 -0.015 0.000 2.112 251 E HA 0.010 4.361 4.350 0.000 0.000 0.190 251 E C -0.146 176.442 176.600 -0.019 0.000 0.979 251 E CA 0.598 56.987 56.400 -0.018 0.000 0.814 251 E CB 0.389 30.079 29.700 -0.017 0.000 0.762 251 E HN 0.278 nan 8.360 nan 0.000 0.460 252 A N 1.213 124.022 122.820 -0.018 0.000 2.500 252 A HA 0.129 4.449 4.320 0.000 0.000 0.288 252 A C 0.056 177.630 177.584 -0.017 0.000 1.045 252 A CA -0.673 51.353 52.037 -0.020 0.000 0.830 252 A CB 0.862 19.845 19.000 -0.029 0.000 1.337 252 A HN 0.125 nan 8.150 nan 0.000 0.400 253 Q N 1.240 121.033 119.800 -0.012 0.000 2.376 253 Q HA 0.190 4.530 4.340 0.000 0.000 0.206 253 Q C 0.379 176.367 176.000 -0.020 0.000 0.921 253 Q CA 0.757 56.553 55.803 -0.012 0.000 0.911 253 Q CB 0.086 28.824 28.738 -0.000 0.000 1.032 253 Q HN 0.501 nan 8.270 nan 0.000 0.510 254 S N 1.022 116.706 115.700 -0.025 0.000 2.585 254 S HA 0.274 4.744 4.470 0.000 0.000 0.273 254 S C -0.334 174.233 174.600 -0.054 0.000 1.339 254 S CA -0.348 57.826 58.200 -0.043 0.000 1.028 254 S CB 0.920 64.093 63.200 -0.045 0.000 0.906 254 S HN 0.232 nan 8.310 nan 0.000 0.528 258 K N 1.361 121.587 120.400 -0.290 0.000 2.410 258 K HA 0.466 4.786 4.320 0.000 0.000 0.200 258 K C 0.950 177.438 176.600 -0.186 0.000 1.023 258 K CA 0.643 56.806 56.287 -0.207 0.000 1.149 258 K CB 0.799 33.201 32.500 -0.164 0.000 0.859 258 K HN 1.032 nan 8.250 nan 0.000 0.514 259 G N 2.577 111.266 108.800 -0.184 0.000 2.570 259 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 259 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 259 G C -3.094 171.740 174.900 -0.110 0.000 1.257 259 G CA -1.151 43.869 45.100 -0.133 0.000 0.846 259 G HN -0.137 nan 8.290 nan 0.000 0.627 260 P HA 0.169 nan 4.420 nan 0.000 0.269 260 P C -0.387 176.879 177.300 -0.057 0.000 1.215 260 P CA 0.262 63.316 63.100 -0.077 0.000 0.780 260 P CB 0.570 32.217 31.700 -0.089 0.000 0.898 261 Q N 1.400 121.170 119.800 -0.049 0.000 2.256 261 Q HA 0.449 4.789 4.340 0.000 0.000 0.254 261 Q C -0.141 175.855 176.000 -0.007 0.000 0.916 261 Q CA -0.471 55.316 55.803 -0.026 0.000 0.932 261 Q CB 0.989 29.720 28.738 -0.012 0.000 1.207 261 Q HN 0.438 nan 8.270 nan 0.000 0.426 262 I N 3.888 124.461 120.570 0.006 0.000 2.291 262 I HA 0.163 4.333 4.170 0.000 0.000 0.290 262 I C -0.397 175.819 176.117 0.165 0.000 1.050 262 I CA -0.693 60.635 61.300 0.048 0.000 1.245 262 I CB 0.619 38.602 38.000 -0.030 0.000 1.405 262 I HN 0.434 nan 8.210 nan 0.000 0.478 263 I N 7.710 128.351 120.570 0.119 0.000 2.436 263 I HA -0.009 4.161 4.170 0.000 0.000 0.289 263 I C 1.370 177.571 176.117 0.140 0.000 1.083 263 I CA 0.210 61.583 61.300 0.121 0.000 1.372 263 I CB 1.119 39.156 38.000 0.062 0.000 1.408 263 I HN 0.455 nan 8.210 nan 0.000 0.516 264 V N 5.501 125.518 119.914 0.171 0.000 2.951 264 V HA 0.090 4.210 4.120 0.000 0.000 0.255 264 V C 0.108 176.305 176.094 0.171 0.000 1.088 264 V CA 0.675 63.062 62.300 0.146 0.000 1.109 264 V CB -0.714 31.166 31.823 0.094 0.000 0.724 264 V HN 0.695 nan 8.190 nan 0.000 0.471 265 Y N 1.434 121.740 120.300 0.010 0.000 2.521 265 Y HA 0.558 5.108 4.550 0.001 0.000 0.326 265 Y C -1.958 173.937 175.900 -0.008 0.000 1.176 265 Y CA -1.188 56.907 58.100 -0.010 0.000 1.079 265 Y CB 1.502 39.952 38.460 -0.016 0.000 1.341 265 Y HN 0.512 nan 8.280 nan 0.000 0.456 266 D N 2.516 122.500 120.400 -0.693 0.000 2.615 266 D HA 0.552 5.193 4.640 0.000 0.000 0.267 266 D C -0.056 175.797 176.300 -0.745 0.000 1.236 266 D CA -0.250 53.484 54.000 -0.443 0.000 0.839 266 D CB 1.183 41.875 40.800 -0.181 0.000 1.380 266 D HN 0.665 nan 8.370 nan 0.000 0.433 267 A N 0.118 122.758 122.820 -0.301 0.000 2.076 267 A HA 0.115 4.435 4.320 0.000 0.000 0.220 267 A C 1.223 178.700 177.584 -0.179 0.000 1.160 267 A CA 1.583 53.509 52.037 -0.186 0.000 0.653 267 A CB -1.020 17.958 19.000 -0.036 0.000 0.801 267 A HN 0.725 nan 8.150 nan 0.000 0.455 271 S N 3.460 119.140 115.700 -0.034 0.000 2.558 271 S HA 0.087 4.557 4.470 0.000 0.000 0.291 271 S C 0.133 174.748 174.600 0.024 0.000 1.306 271 S CA -0.035 58.163 58.200 -0.003 0.000 1.056 271 S CB 0.311 63.540 63.200 0.048 0.000 0.836 271 S HN 0.940 nan 8.310 nan 0.000 0.504 272 H N 2.525 121.566 119.070 -0.047 0.000 2.819 272 H HA 0.140 4.696 4.556 0.001 0.000 0.303 272 H C 1.091 176.412 175.328 -0.011 0.000 1.058 272 H CA 0.257 56.285 56.048 -0.035 0.000 1.471 272 H CB 0.732 30.461 29.762 -0.056 0.000 1.480 272 H HN 0.982 nan 8.280 nan 0.000 0.517 273 K N 3.487 123.742 120.400 -0.242 0.000 2.032 273 K HA -0.123 4.198 4.320 0.000 0.000 0.209 273 K C 1.982 178.576 176.600 -0.010 0.000 1.048 273 K CA 1.505 57.725 56.287 -0.111 0.000 0.927 273 K CB -0.379 32.033 32.500 -0.146 0.000 0.712 273 K HN 0.779 nan 8.250 nan 0.000 0.441 274 G N 1.632 110.408 108.800 -0.040 0.000 2.446 274 G HA2 -0.279 3.682 3.960 0.000 0.000 0.217 274 G HA3 -0.279 3.682 3.960 0.000 0.000 0.217 274 G C 1.417 176.447 174.900 0.217 0.000 1.168 274 G CA 1.029 46.223 45.100 0.156 0.000 0.771 274 G HN 0.331 nan 8.290 nan 0.000 0.551 275 L N 0.433 121.877 121.223 0.368 0.000 2.072 275 L HA 0.170 4.511 4.340 0.000 0.000 0.205 275 L C 2.739 179.705 176.870 0.159 0.000 1.079 275 L CA 1.991 56.929 54.840 0.164 0.000 0.752 275 L CB -0.628 41.445 42.059 0.024 0.000 0.906 275 L HN 0.241 nan 8.230 nan 0.000 0.436 276 R N -0.501 120.097 120.500 0.164 0.000 2.083 276 R HA -0.195 4.146 4.340 0.000 0.000 0.237 276 R C 1.883 178.248 176.300 0.107 0.000 1.137 276 R CA 2.042 58.223 56.100 0.136 0.000 0.951 276 R CB -0.343 30.034 30.300 0.128 0.000 0.851 276 R HN 0.412 nan 8.270 nan 0.000 0.434 277 D N 0.089 120.544 120.400 0.091 0.000 2.144 277 D HA -0.129 4.511 4.640 0.000 0.000 0.199 277 D C 1.702 178.030 176.300 0.047 0.000 0.984 277 D CA 1.450 55.491 54.000 0.068 0.000 0.834 277 D CB -0.251 40.581 40.800 0.053 0.000 0.955 277 D HN 0.408 nan 8.370 nan 0.000 0.465 278 A N 0.533 123.388 122.820 0.059 0.000 1.902 278 A HA -0.128 4.192 4.320 0.000 0.000 0.217 278 A C 2.524 180.115 177.584 0.012 0.000 1.181 278 A CA 1.170 53.233 52.037 0.044 0.000 0.623 278 A CB -0.669 18.373 19.000 0.069 0.000 0.818 278 A HN 0.148 nan 8.150 nan 0.000 0.443 279 V N -0.499 119.425 119.914 0.018 0.000 2.307 279 V HA -0.207 3.913 4.120 0.000 0.000 0.245 279 V C 2.570 178.556 176.094 -0.180 0.000 1.045 279 V CA 1.882 64.144 62.300 -0.063 0.000 1.024 279 V CB -0.751 31.055 31.823 -0.027 0.000 0.651 279 V HN 0.359 nan 8.190 nan 0.000 0.449 280 V N 0.420 120.235 119.914 -0.166 0.000 2.332 280 V HA -0.284 3.837 4.120 0.000 0.000 0.248 280 V C 2.730 178.696 176.094 -0.213 0.000 1.055 280 V CA 2.109 64.229 62.300 -0.300 0.000 1.038 280 V CB -1.139 30.654 31.823 -0.050 0.000 0.651 280 V HN 0.564 nan 8.190 nan 0.000 0.450 281 A N -0.404 122.365 122.820 -0.085 0.000 1.908 281 A HA -0.240 4.080 4.320 0.000 0.000 0.218 281 A C 2.396 179.939 177.584 -0.069 0.000 1.181 281 A CA 2.560 54.570 52.037 -0.045 0.000 0.627 281 A CB -0.977 18.017 19.000 -0.010 0.000 0.818 281 A HN 0.513 nan 8.150 nan 0.000 0.445 282 T N 0.266 114.765 114.554 -0.093 0.000 2.746 282 T HA -0.014 4.336 4.350 0.000 0.000 0.267 282 T C 2.238 176.865 174.700 -0.123 0.000 1.039 282 T CA 1.576 63.619 62.100 -0.095 0.000 1.142 282 T CB -0.470 68.337 68.868 -0.102 0.000 0.866 282 T HN 0.609 nan 8.240 nan 0.000 0.444 283 A N 1.807 124.502 122.820 -0.207 0.000 1.883 283 A HA -0.152 4.169 4.320 0.000 0.000 0.217 283 A C 2.337 179.877 177.584 -0.072 0.000 1.186 283 A CA 1.372 53.282 52.037 -0.212 0.000 0.624 283 A CB -0.450 18.235 19.000 -0.526 0.000 0.822 283 A HN 0.332 nan 8.150 nan 0.000 0.444 284 E N -0.447 119.722 120.200 -0.052 0.000 2.051 284 E HA -0.224 4.126 4.350 0.000 0.000 0.192 284 E C 2.003 178.611 176.600 0.013 0.000 0.991 284 E CA 1.456 57.882 56.400 0.043 0.000 0.799 284 E CB -0.404 29.329 29.700 0.055 0.000 0.748 284 E HN 0.859 nan 8.360 nan 0.000 0.449 285 E N 0.344 120.536 120.200 -0.013 0.000 2.110 285 E HA -0.126 4.224 4.350 0.000 0.000 0.193 285 E C 1.716 178.305 176.600 -0.018 0.000 0.988 285 E CA 1.024 57.417 56.400 -0.013 0.000 0.804 285 E CB 0.018 29.706 29.700 -0.018 0.000 0.745 285 E HN 0.152 nan 8.360 nan 0.000 0.458 286 A N -0.016 122.786 122.820 -0.031 0.000 2.178 286 A HA 0.242 4.562 4.320 0.000 0.000 0.211 286 A C 1.647 179.216 177.584 -0.025 0.000 1.157 286 A CA 0.869 52.885 52.037 -0.035 0.000 0.780 286 A CB -0.260 18.707 19.000 -0.056 0.000 0.828 286 A HN 0.460 nan 8.150 nan 0.000 0.476 287 G N -0.488 108.306 108.800 -0.009 0.000 2.198 287 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 287 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 287 G C -0.021 174.878 174.900 -0.003 0.000 1.042 287 G CA 0.334 45.434 45.100 -0.000 0.000 0.791 287 G HN 0.493 nan 8.290 nan 0.000 0.502 288 I N 2.194 122.766 120.570 0.004 0.000 2.342 288 I HA 0.298 4.469 4.170 0.000 0.000 0.291 288 I C -1.334 174.827 176.117 0.073 0.000 1.010 288 I CA -2.320 58.979 61.300 -0.002 0.000 1.308 288 I CB 1.349 39.322 38.000 -0.045 0.000 1.400 288 I HN -0.034 nan 8.210 nan 0.000 0.488 289 P HA 0.175 nan 4.420 nan 0.000 0.275 289 P C -1.542 175.781 177.300 0.039 0.000 1.228 289 P CA 0.201 63.288 63.100 -0.021 0.000 0.786 289 P CB 0.730 32.375 31.700 -0.091 0.000 0.927 290 Y N -1.471 118.719 120.300 -0.183 0.000 2.689 290 Y HA 0.611 5.162 4.550 0.001 0.000 0.333 290 Y C -1.321 174.422 175.900 -0.262 0.000 1.208 290 Y CA -1.201 56.759 58.100 -0.233 0.000 1.055 290 Y CB 1.003 39.290 38.460 -0.288 0.000 1.304 290 Y HN 0.350 nan 8.280 nan 0.000 0.455 291 Q N 1.149 120.824 119.800 -0.208 0.000 2.389 291 Q HA 0.551 4.891 4.340 0.000 0.000 0.277 291 Q C -1.910 174.002 176.000 -0.147 0.000 1.082 291 Q CA -0.859 54.802 55.803 -0.237 0.000 0.810 291 Q CB 3.069 31.730 28.738 -0.129 0.000 1.374 291 Q HN 0.579 nan 8.270 nan 0.000 0.422 292 F N 0.758 120.727 119.950 0.031 0.000 2.379 292 F HA 0.517 5.044 4.527 0.000 0.000 0.332 292 F C 0.371 176.184 175.800 0.023 0.000 1.096 292 F CA 0.115 58.151 58.000 0.060 0.000 1.105 292 F CB 1.231 40.266 39.000 0.058 0.000 1.189 292 F HN 0.441 nan 8.300 nan 0.000 0.515 293 D N -0.092 120.460 120.400 0.253 0.000 2.692 293 D HA 0.689 5.329 4.640 0.000 0.000 0.290 293 D C -1.747 174.630 176.300 0.128 0.000 1.281 293 D CA -0.446 53.635 54.000 0.136 0.000 0.804 293 D CB 2.260 43.105 40.800 0.075 0.000 1.331 293 D HN 0.638 nan 8.370 nan 0.000 0.432 294 A N 0.749 123.628 122.820 0.098 0.000 2.515 294 A HA 0.742 5.062 4.320 0.000 0.000 0.298 294 A C -1.221 176.427 177.584 0.107 0.000 1.059 294 A CA -0.551 51.565 52.037 0.132 0.000 0.698 294 A CB 1.063 20.146 19.000 0.138 0.000 1.289 294 A HN 0.380 nan 8.150 nan 0.000 0.404 295 I N 2.447 123.094 120.570 0.128 0.000 2.555 295 I HA 0.315 4.485 4.170 0.000 0.000 0.275 295 I C 1.291 177.485 176.117 0.127 0.000 1.082 295 I CA -0.400 60.945 61.300 0.076 0.000 1.167 295 I CB 1.288 39.299 38.000 0.018 0.000 1.312 295 I HN 0.807 nan 8.210 nan 0.000 0.493 296 A N 4.188 127.094 122.820 0.143 0.000 1.917 296 A HA -0.116 4.204 4.320 0.000 0.000 0.219 296 A C 1.916 179.575 177.584 0.125 0.000 1.182 296 A CA 2.106 54.253 52.037 0.183 0.000 0.633 296 A CB -0.481 18.569 19.000 0.082 0.000 0.819 296 A HN 0.756 nan 8.150 nan 0.000 0.448 297 G N -1.537 107.294 108.800 0.052 0.000 3.690 297 G HA2 0.487 4.448 3.960 0.000 0.000 0.283 297 G HA3 0.487 4.448 3.960 0.000 0.000 0.283 297 G C 0.303 175.203 174.900 -0.001 0.000 1.057 297 G CA 0.597 45.711 45.100 0.024 0.000 0.821 297 G HN 0.838 nan 8.290 nan 0.000 0.526 298 G N -1.471 107.324 108.800 -0.009 0.000 2.733 298 G HA2 0.727 4.687 3.960 0.000 0.000 0.288 298 G HA3 0.727 4.687 3.960 0.000 0.000 0.288 298 G C -0.585 174.289 174.900 -0.043 0.000 1.373 298 G CA -0.233 44.850 45.100 -0.028 0.000 0.895 298 G HN 0.558 nan 8.290 nan 0.000 0.479 299 G N -1.615 107.162 108.800 -0.039 0.000 2.766 299 G HA2 0.857 4.817 3.960 0.000 0.000 0.288 299 G HA3 0.857 4.817 3.960 0.000 0.000 0.288 299 G C -0.618 174.267 174.900 -0.025 0.000 1.408 299 G CA 0.244 45.315 45.100 -0.048 0.000 0.852 299 G HN 1.377 nan 8.290 nan 0.000 0.487 300 T N -3.047 111.495 114.554 -0.021 0.000 2.841 300 T HA 0.414 4.765 4.350 0.000 0.000 0.296 300 T C -0.057 174.653 174.700 0.018 0.000 1.166 300 T CA -0.408 61.700 62.100 0.014 0.000 1.007 300 T CB 1.998 70.881 68.868 0.025 0.000 1.253 300 T HN 0.192 nan 8.240 nan 0.000 0.511 301 D N 0.847 121.275 120.400 0.047 0.000 2.228 301 D HA -0.084 4.556 4.640 0.000 0.000 0.203 301 D C 2.101 178.429 176.300 0.046 0.000 0.988 301 D CA 1.378 55.406 54.000 0.047 0.000 0.864 301 D CB -0.303 40.543 40.800 0.078 0.000 0.928 301 D HN 0.548 nan 8.370 nan 0.000 0.469 302 S N -0.053 115.668 115.700 0.035 0.000 2.400 302 S HA -0.138 4.333 4.470 0.000 0.000 0.232 302 S C 2.102 176.744 174.600 0.070 0.000 1.025 302 S CA 1.097 59.309 58.200 0.020 0.000 0.993 302 S CB -0.512 62.668 63.200 -0.033 0.000 0.808 302 S HN 0.442 nan 8.310 nan 0.000 0.478 303 G N 1.220 110.050 108.800 0.050 0.000 2.440 303 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 303 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 303 G C 1.468 176.512 174.900 0.240 0.000 1.154 303 G CA 1.013 46.195 45.100 0.137 0.000 0.767 303 G HN 0.609 nan 8.290 nan 0.000 0.552 304 A N 0.368 123.256 122.820 0.113 0.000 1.903 304 A HA 0.273 4.593 4.320 0.000 0.000 0.213 304 A C 2.368 179.978 177.584 0.043 0.000 1.185 304 A CA 0.776 52.844 52.037 0.051 0.000 0.628 304 A CB -0.193 18.820 19.000 0.023 0.000 0.830 304 A HN 0.327 nan 8.150 nan 0.000 0.446 305 I N 0.676 121.288 120.570 0.071 0.000 2.163 305 I HA -0.309 3.861 4.170 0.000 0.000 0.243 305 I C 2.511 178.656 176.117 0.047 0.000 1.085 305 I CA 1.732 63.058 61.300 0.043 0.000 1.347 305 I CB -0.686 37.333 38.000 0.031 0.000 1.044 305 I HN 0.641 nan 8.210 nan 0.000 0.408 306 H N 1.690 120.732 119.070 -0.047 0.000 2.543 306 H HA -0.044 4.512 4.556 0.000 0.000 0.286 306 H C 1.552 176.859 175.328 -0.036 0.000 1.037 306 H CA 0.992 57.009 56.048 -0.052 0.000 1.250 306 H CB -0.411 29.324 29.762 -0.046 0.000 1.373 306 H HN 0.387 nan 8.280 nan 0.000 0.580 307 L N 1.600 122.584 121.223 -0.398 0.000 2.653 307 L HA 0.163 4.504 4.340 0.000 0.000 0.231 307 L C 0.177 176.959 176.870 -0.146 0.000 1.153 307 L CA -0.203 54.428 54.840 -0.349 0.000 0.933 307 L CB 0.204 42.050 42.059 -0.356 0.000 1.175 307 L HN 0.016 nan 8.230 nan 0.000 0.473 308 T N 0.881 115.380 114.554 -0.091 0.000 2.851 308 T HA 0.434 4.784 4.350 0.000 0.000 0.298 308 T C 1.120 175.798 174.700 -0.037 0.000 0.977 308 T CA 0.534 62.610 62.100 -0.039 0.000 1.126 308 T CB 1.549 70.400 68.868 -0.028 0.000 0.916 308 T HN 0.444 nan 8.240 nan 0.000 0.529 309 A N 4.985 127.799 122.820 -0.011 0.000 5.251 309 A HA -0.355 3.965 4.320 0.000 0.000 0.334 309 A C 1.575 179.148 177.584 -0.017 0.000 1.764 309 A CA 2.116 54.148 52.037 -0.010 0.000 0.708 309 A CB -1.718 17.269 19.000 -0.022 0.000 1.420 309 A HN 0.903 nan 8.150 nan 0.000 0.394 310 N N 1.563 120.256 118.700 -0.013 0.000 2.461 310 N HA 0.433 5.173 4.740 0.000 0.000 0.188 310 N C 0.638 176.138 175.510 -0.016 0.000 1.134 310 N CA 1.423 54.472 53.050 -0.001 0.000 0.878 310 N CB 0.462 38.964 38.487 0.026 0.000 0.972 310 N HN 1.892 nan 8.380 nan 0.000 0.456 311 G N -0.641 108.135 108.800 -0.039 0.000 2.587 311 G HA2 -0.026 3.934 3.960 0.000 0.000 0.686 311 G HA3 -0.026 3.934 3.960 0.000 0.000 0.686 311 G C -1.400 173.465 174.900 -0.058 0.000 1.236 311 G CA -0.992 44.078 45.100 -0.051 0.000 0.820 311 G HN 0.018 nan 8.290 nan 0.000 0.645 312 V N 2.020 121.908 119.914 -0.044 0.000 2.567 312 V HA 0.505 4.625 4.120 0.000 0.000 0.298 312 V C -2.215 173.816 176.094 -0.105 0.000 1.047 312 V CA -1.320 60.930 62.300 -0.084 0.000 0.880 312 V CB 2.376 34.155 31.823 -0.074 0.000 1.009 312 V HN 0.692 nan 8.190 nan 0.000 0.429 313 P HA 0.437 nan 4.420 nan 0.000 0.267 313 P C -0.457 176.634 177.300 -0.347 0.000 1.209 313 P CA 0.516 63.325 63.100 -0.486 0.000 0.763 313 P CB 0.798 31.932 31.700 -0.943 0.000 0.816 314 A N 3.320 126.016 122.820 -0.208 0.000 2.594 314 A HA 0.849 5.169 4.320 0.000 0.000 0.291 314 A C -1.869 175.651 177.584 -0.108 0.000 1.105 314 A CA -0.553 51.358 52.037 -0.209 0.000 0.694 314 A CB 1.301 20.220 19.000 -0.135 0.000 1.291 314 A HN 0.489 nan 8.150 nan 0.000 0.410 315 L N -0.071 121.110 121.223 -0.070 0.000 2.505 315 L HA 0.717 5.057 4.340 0.000 0.000 0.259 315 L C -0.804 176.141 176.870 0.125 0.000 0.952 315 L CA 0.170 55.051 54.840 0.067 0.000 0.840 315 L CB 2.382 44.552 42.059 0.185 0.000 1.358 315 L HN 0.596 nan 8.230 nan 0.000 0.409 316 S N 4.640 120.388 115.700 0.080 0.000 2.462 316 S HA 0.737 5.207 4.470 0.000 0.000 0.294 316 S C -0.547 174.098 174.600 0.074 0.000 1.144 316 S CA -0.321 57.925 58.200 0.076 0.000 1.088 316 S CB 0.780 63.997 63.200 0.029 0.000 1.009 316 S HN 0.456 nan 8.310 nan 0.000 0.484 317 I N 3.366 123.973 120.570 0.061 0.000 2.418 317 I HA 0.373 4.543 4.170 0.000 0.000 0.287 317 I C 0.253 176.371 176.117 0.002 0.000 1.008 317 I CA -0.386 60.921 61.300 0.012 0.000 1.104 317 I CB 1.955 39.931 38.000 -0.040 0.000 1.264 317 I HN 0.615 nan 8.210 nan 0.000 0.438 318 T N 3.956 118.506 114.554 -0.007 0.000 2.926 318 T HA 0.642 4.992 4.350 0.000 0.000 0.289 318 T C -0.477 174.201 174.700 -0.037 0.000 1.054 318 T CA -0.837 61.255 62.100 -0.014 0.000 1.015 318 T CB 2.164 71.028 68.868 -0.006 0.000 1.167 318 T HN 0.160 nan 8.240 nan 0.000 0.526 319 I N 1.716 122.258 120.570 -0.047 0.000 2.330 319 I HA 0.443 4.614 4.170 0.000 0.000 0.289 319 I C 0.905 176.965 176.117 -0.095 0.000 1.001 319 I CA -1.049 60.204 61.300 -0.078 0.000 1.193 319 I CB 0.517 38.461 38.000 -0.094 0.000 1.345 319 I HN 1.028 nan 8.210 nan 0.000 0.461 320 A N 5.782 128.540 122.820 -0.103 0.000 2.537 320 A HA 0.406 4.727 4.320 0.000 0.000 0.260 320 A C 0.360 177.861 177.584 -0.138 0.000 1.082 320 A CA 0.412 52.385 52.037 -0.107 0.000 0.765 320 A CB -0.415 18.523 19.000 -0.105 0.000 1.019 320 A HN 0.734 nan 8.150 nan 0.000 0.507 321 T N 3.546 118.020 114.554 -0.134 0.000 2.876 321 T HA 0.499 4.850 4.350 0.000 0.000 0.289 321 T C -0.033 174.548 174.700 -0.198 0.000 1.014 321 T CA -0.605 61.401 62.100 -0.157 0.000 0.986 321 T CB 1.257 70.062 68.868 -0.106 0.000 1.021 321 T HN 0.711 nan 8.240 nan 0.000 0.458 322 R N 1.296 121.613 120.500 -0.305 0.000 2.404 322 R HA 0.422 4.762 4.340 0.000 0.000 0.291 322 R C -0.624 175.316 176.300 -0.600 0.000 1.025 322 R CA -0.773 54.925 56.100 -0.670 0.000 0.991 322 R CB 0.346 29.946 30.300 -1.166 0.000 1.053 322 R HN 0.752 nan 8.270 nan 0.000 0.479 323 Y N -0.938 119.388 120.300 0.043 0.000 3.234 323 Y HA -0.232 4.318 4.550 0.000 0.000 0.207 323 Y C 0.017 175.944 175.900 0.044 0.000 1.316 323 Y CA -0.397 57.736 58.100 0.055 0.000 1.309 323 Y CB -2.533 35.962 38.460 0.057 0.000 1.408 323 Y HN 0.520 nan 8.280 nan 0.000 0.544 324 I N 1.037 121.646 120.570 0.066 0.000 2.836 324 I HA -0.003 4.168 4.170 0.000 0.000 0.285 324 I C 1.592 177.742 176.117 0.055 0.000 1.174 324 I CA 0.259 61.571 61.300 0.020 0.000 1.405 324 I CB 0.145 38.072 38.000 -0.123 0.000 1.385 324 I HN 0.528 nan 8.210 nan 0.000 0.594 325 H N 1.068 120.051 119.070 -0.145 0.000 2.770 325 H HA -0.164 4.392 4.556 0.000 0.000 0.309 325 H C -0.019 175.061 175.328 -0.413 0.000 1.206 325 H CA 0.317 56.129 56.048 -0.393 0.000 1.147 325 H CB -1.178 28.343 29.762 -0.401 0.000 1.422 325 H HN 0.827 nan 8.280 nan 0.000 0.420 326 T N -5.271 109.261 114.554 -0.036 0.000 2.762 326 T HA 0.290 4.640 4.350 0.000 0.000 0.288 326 T C 0.800 175.624 174.700 0.206 0.000 1.079 326 T CA -0.746 61.473 62.100 0.198 0.000 1.016 326 T CB 1.512 70.526 68.868 0.244 0.000 1.322 326 T HN 0.162 nan 8.240 nan 0.000 0.525 327 H N 0.246 119.402 119.070 0.143 0.000 2.457 327 H HA 0.504 5.061 4.556 0.001 0.000 0.294 327 H C 0.936 176.042 175.328 -0.370 0.000 1.064 327 H CA 1.596 57.662 56.048 0.030 0.000 1.330 327 H CB -0.079 29.757 29.762 0.124 0.000 1.395 327 H HN 0.858 nan 8.280 nan 0.000 0.541 328 A N -0.066 122.555 122.820 -0.331 0.000 2.599 328 A HA 0.722 5.042 4.320 0.000 0.000 0.281 328 A C -0.279 177.250 177.584 -0.092 0.000 1.137 328 A CA -0.123 51.550 52.037 -0.607 0.000 0.767 328 A CB 0.408 18.606 19.000 -1.337 0.000 1.266 328 A HN 0.325 nan 8.150 nan 0.000 0.420 332 H N 0.960 119.709 119.070 -0.535 0.000 2.488 332 H HA 0.455 5.011 4.556 0.000 0.000 0.322 332 H C 0.638 175.742 175.328 -0.374 0.000 1.078 332 H CA -0.136 55.563 56.048 -0.582 0.000 1.260 332 H CB 2.196 31.583 29.762 -0.625 0.000 1.425 332 H HN 0.869 nan 8.280 nan 0.000 0.471 333 R N 2.935 123.206 120.500 -0.382 0.000 2.105 333 R HA -0.139 4.201 4.340 0.000 0.000 0.239 333 R C 0.643 176.979 176.300 0.060 0.000 1.135 333 R CA 1.848 57.871 56.100 -0.127 0.000 0.967 333 R CB 0.209 30.424 30.300 -0.142 0.000 0.861 333 R HN 0.616 nan 8.270 nan 0.000 0.442 334 D N 0.536 121.056 120.400 0.200 0.000 2.144 334 D HA -0.143 4.497 4.640 0.000 0.000 0.199 334 D C 1.331 177.640 176.300 0.016 0.000 0.984 334 D CA 1.184 55.257 54.000 0.122 0.000 0.834 334 D CB -0.298 40.584 40.800 0.137 0.000 0.955 334 D HN 0.271 nan 8.370 nan 0.000 0.465 335 D N -0.340 120.065 120.400 0.008 0.000 2.117 335 D HA -0.175 4.465 4.640 0.000 0.000 0.197 335 D C 1.923 178.194 176.300 -0.049 0.000 0.987 335 D CA 0.641 54.598 54.000 -0.072 0.000 0.829 335 D CB -0.501 40.233 40.800 -0.109 0.000 0.961 335 D HN 0.294 nan 8.370 nan 0.000 0.460 336 Y N 2.071 122.289 120.300 -0.137 0.000 2.114 336 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 336 Y C 1.990 177.824 175.900 -0.110 0.000 1.143 336 Y CA 1.746 59.763 58.100 -0.139 0.000 1.135 336 Y CB -0.314 38.045 38.460 -0.168 0.000 0.980 336 Y HN -0.023 nan 8.280 nan 0.000 0.499 337 E N -0.224 119.778 120.200 -0.330 0.000 2.110 337 E HA -0.210 4.140 4.350 0.000 0.000 0.193 337 E C 1.851 178.270 176.600 -0.302 0.000 0.988 337 E CA 1.107 57.267 56.400 -0.401 0.000 0.804 337 E CB -0.245 29.356 29.700 -0.164 0.000 0.745 337 E HN 0.537 nan 8.360 nan 0.000 0.458 338 N N 0.660 119.239 118.700 -0.202 0.000 2.331 338 N HA -0.059 4.681 4.740 0.000 0.000 0.180 338 N C 1.678 177.073 175.510 -0.192 0.000 1.019 338 N CA 0.958 53.908 53.050 -0.166 0.000 0.881 338 N CB -0.048 38.369 38.487 -0.117 0.000 0.972 338 N HN 0.120 nan 8.380 nan 0.000 0.435 339 A N 0.678 123.369 122.820 -0.215 0.000 1.898 339 A HA -0.050 4.270 4.320 0.000 0.000 0.216 339 A C 2.483 179.912 177.584 -0.258 0.000 1.181 339 A CA 1.033 52.944 52.037 -0.209 0.000 0.620 339 A CB -0.657 18.244 19.000 -0.164 0.000 0.819 339 A HN 0.075 nan 8.150 nan 0.000 0.442 340 V N 0.309 120.020 119.914 -0.339 0.000 2.295 340 V HA -0.292 3.828 4.120 0.000 0.000 0.246 340 V C 2.468 178.406 176.094 -0.260 0.000 1.049 340 V CA 2.415 64.517 62.300 -0.330 0.000 1.024 340 V CB -0.701 30.857 31.823 -0.442 0.000 0.648 340 V HN 0.551 nan 8.190 nan 0.000 0.447 341 K N -0.405 119.852 120.400 -0.238 0.000 2.026 341 K HA -0.199 4.121 4.320 0.000 0.000 0.208 341 K C 2.118 178.607 176.600 -0.185 0.000 1.048 341 K CA 1.556 57.730 56.287 -0.188 0.000 0.929 341 K CB -0.458 31.948 32.500 -0.156 0.000 0.713 341 K HN 0.271 nan 8.250 nan 0.000 0.439 342 L N 1.698 122.801 121.223 -0.200 0.000 1.989 342 L HA -0.152 4.188 4.340 0.000 0.000 0.211 342 L C 1.965 178.674 176.870 -0.268 0.000 1.071 342 L CA 1.618 56.328 54.840 -0.217 0.000 0.749 342 L CB -0.307 41.616 42.059 -0.227 0.000 0.890 342 L HN 0.149 nan 8.230 nan 0.000 0.431 343 I N -1.147 119.232 120.570 -0.318 0.000 2.286 343 I HA -0.277 3.893 4.170 0.000 0.000 0.248 343 I C 2.162 178.107 176.117 -0.287 0.000 1.115 343 I CA 1.490 62.541 61.300 -0.414 0.000 1.392 343 I CB -0.679 37.073 38.000 -0.414 0.000 1.065 343 I HN 0.305 nan 8.210 nan 0.000 0.418 344 T N 0.151 114.572 114.554 -0.223 0.000 2.708 344 T HA -0.141 4.210 4.350 0.000 0.000 0.266 344 T C 1.826 176.444 174.700 -0.136 0.000 1.037 344 T CA 1.148 63.143 62.100 -0.175 0.000 1.146 344 T CB -0.156 68.613 68.868 -0.166 0.000 0.865 344 T HN 0.270 nan 8.240 nan 0.000 0.435 345 E N 0.783 120.902 120.200 -0.135 0.000 2.110 345 E HA -0.059 4.292 4.350 0.000 0.000 0.193 345 E C 2.470 179.020 176.600 -0.084 0.000 0.988 345 E CA 0.611 56.951 56.400 -0.099 0.000 0.804 345 E CB -0.587 29.052 29.700 -0.101 0.000 0.745 345 E HN 0.318 nan 8.360 nan 0.000 0.458 346 V N 1.547 121.389 119.914 -0.120 0.000 2.307 346 V HA -0.211 3.909 4.120 0.000 0.000 0.245 346 V C 2.432 178.523 176.094 -0.005 0.000 1.045 346 V CA 1.285 63.539 62.300 -0.076 0.000 1.024 346 V CB -0.423 31.311 31.823 -0.150 0.000 0.651 346 V HN 0.202 nan 8.190 nan 0.000 0.449 347 I N -0.263 120.293 120.570 -0.023 0.000 2.335 347 I HA -0.274 3.896 4.170 0.000 0.000 0.251 347 I C 2.437 178.586 176.117 0.054 0.000 1.129 347 I CA 1.546 62.871 61.300 0.042 0.000 1.402 347 I CB -0.385 37.609 38.000 -0.010 0.000 1.069 347 I HN 0.312 nan 8.210 nan 0.000 0.424 348 K N 0.749 121.162 120.400 0.022 0.000 2.283 348 K HA -0.142 4.178 4.320 0.000 0.000 0.202 348 K C 1.749 178.375 176.600 0.043 0.000 1.048 348 K CA 1.019 57.332 56.287 0.044 0.000 0.948 348 K CB -0.005 32.504 32.500 0.014 0.000 0.742 348 K HN 0.346 nan 8.250 nan 0.000 0.458 349 K N 0.389 120.811 120.400 0.035 0.000 2.361 349 K HA 0.126 4.446 4.320 0.000 0.000 0.194 349 K C 0.360 176.990 176.600 0.051 0.000 1.032 349 K CA 0.078 56.386 56.287 0.036 0.000 1.048 349 K CB 0.399 32.914 32.500 0.025 0.000 0.842 349 K HN 0.031 nan 8.250 nan 0.000 0.526 350 L N 3.709 124.973 121.223 0.070 0.000 2.437 350 L HA 0.043 4.384 4.340 0.000 0.000 0.243 350 L C -0.242 176.669 176.870 0.069 0.000 1.346 350 L CA -0.594 54.291 54.840 0.076 0.000 1.233 350 L CB -0.972 41.148 42.059 0.102 0.000 1.436 350 L HN 0.196 nan 8.230 nan 0.000 0.416 351 D N -0.873 119.559 120.400 0.054 0.000 2.433 351 D HA 0.031 4.671 4.640 0.000 0.000 0.255 351 D C 1.181 177.510 176.300 0.050 0.000 1.226 351 D CA -0.762 53.264 54.000 0.044 0.000 1.015 351 D CB 0.834 41.650 40.800 0.026 0.000 1.091 351 D HN -0.079 nan 8.370 nan 0.000 0.527 352 R N 0.172 120.697 120.500 0.042 0.000 2.091 352 R HA -0.190 4.150 4.340 0.000 0.000 0.238 352 R C 1.941 178.300 176.300 0.100 0.000 1.136 352 R CA 2.235 58.372 56.100 0.062 0.000 0.959 352 R CB -0.532 29.793 30.300 0.042 0.000 0.856 352 R HN 0.628 nan 8.270 nan 0.000 0.437 353 K N -0.977 119.458 120.400 0.059 0.000 2.032 353 K HA -0.133 4.187 4.320 0.000 0.000 0.209 353 K C 1.672 178.385 176.600 0.189 0.000 1.048 353 K CA 2.080 58.436 56.287 0.115 0.000 0.927 353 K CB -0.276 32.221 32.500 -0.004 0.000 0.712 353 K HN 0.250 nan 8.250 nan 0.000 0.441 354 T N 0.771 115.388 114.554 0.105 0.000 2.746 354 T HA -0.098 4.252 4.350 0.000 0.000 0.267 354 T C 1.894 176.638 174.700 0.074 0.000 1.039 354 T CA 1.401 63.553 62.100 0.086 0.000 1.142 354 T CB -0.125 68.780 68.868 0.061 0.000 0.866 354 T HN 0.026 nan 8.240 nan 0.000 0.444 355 V N 2.009 121.962 119.914 0.064 0.000 2.407 355 V HA -0.157 3.964 4.120 0.000 0.000 0.248 355 V C 2.367 178.477 176.094 0.027 0.000 1.055 355 V CA 1.622 63.936 62.300 0.023 0.000 1.049 355 V CB -0.552 31.281 31.823 0.018 0.000 0.662 355 V HN 0.409 nan 8.190 nan 0.000 0.455 356 D N 0.111 120.580 120.400 0.114 0.000 2.117 356 D HA -0.161 4.479 4.640 0.000 0.000 0.197 356 D C 2.229 178.578 176.300 0.082 0.000 0.987 356 D CA 1.377 55.469 54.000 0.154 0.000 0.829 356 D CB -0.153 40.801 40.800 0.257 0.000 0.961 356 D HN 0.582 nan 8.370 nan 0.000 0.460 357 E N 0.076 120.323 120.200 0.079 0.000 2.204 357 E HA -0.053 4.298 4.350 0.000 0.000 0.194 357 E C 2.278 178.903 176.600 0.040 0.000 0.989 357 E CA 0.255 56.686 56.400 0.051 0.000 0.824 357 E CB 0.113 29.860 29.700 0.078 0.000 0.756 357 E HN 0.325 nan 8.360 nan 0.000 0.477 358 I N 0.953 121.539 120.570 0.027 0.000 2.439 358 I HA -0.190 3.980 4.170 0.000 0.000 0.251 358 I C 2.100 178.225 176.117 0.014 0.000 1.139 358 I CA 0.995 62.318 61.300 0.038 0.000 1.438 358 I CB -0.051 37.944 38.000 -0.008 0.000 1.085 358 I HN 0.097 nan 8.210 nan 0.000 0.427 359 T N -0.740 113.732 114.554 -0.136 0.000 2.814 359 T HA -0.039 4.311 4.350 0.000 0.000 0.254 359 T C -0.045 174.395 174.700 -0.433 0.000 1.037 359 T CA 0.923 62.809 62.100 -0.357 0.000 1.143 359 T CB -0.138 68.348 68.868 -0.637 0.000 0.866 359 T HN 0.015 nan 8.240 nan 0.000 0.431 360 Y N 1.910 122.211 120.300 0.003 0.000 2.417 360 Y HA 0.433 4.983 4.550 0.001 0.000 0.336 360 Y C 1.015 176.902 175.900 -0.023 0.000 0.961 360 Y CA -1.012 57.078 58.100 -0.017 0.000 1.215 360 Y CB 0.672 39.100 38.460 -0.053 0.000 1.120 360 Y HN 0.102 nan 8.280 nan 0.000 0.499 361 Q N 1.342 121.205 119.800 0.105 0.000 2.320 361 Q HA 0.074 4.414 4.340 0.000 0.000 0.201 361 Q C -0.044 175.983 176.000 0.044 0.000 0.910 361 Q CA 0.400 56.237 55.803 0.057 0.000 0.946 361 Q CB 0.420 29.177 28.738 0.032 0.000 1.062 361 Q HN 0.655 nan 8.270 nan 0.000 0.503 362 E N -0.055 120.177 120.200 0.054 0.000 3.157 362 E HA 0.318 4.669 4.350 0.000 0.000 0.203 362 E C -0.187 176.419 176.600 0.010 0.000 0.982 362 E CA -0.002 56.415 56.400 0.028 0.000 1.217 362 E CB 1.213 30.929 29.700 0.027 0.000 1.123 362 E HN 0.322 nan 8.360 nan 0.000 0.457 363 G N -0.478 108.322 108.800 0.000 0.000 2.756 363 G HA2 0.117 4.077 3.960 0.000 0.000 0.678 363 G HA3 0.117 4.077 3.960 0.000 0.000 0.678 363 G C 0.708 175.563 174.900 -0.074 0.000 1.349 363 G CA -0.262 44.818 45.100 -0.033 0.000 0.847 363 G HN 0.858 nan 8.290 nan 0.000 0.548 364 G N -1.355 107.389 108.800 -0.093 0.000 2.269 364 G HA2 -0.082 3.878 3.960 0.000 0.000 0.277 364 G HA3 -0.082 3.878 3.960 0.000 0.000 0.277 364 G C 1.541 176.307 174.900 -0.222 0.000 1.008 364 G CA 1.570 46.593 45.100 -0.127 0.000 0.774 364 G HN 1.967 nan 8.290 nan 0.000 0.511 365 S N -0.192 115.352 115.700 -0.260 0.000 2.399 365 S HA -0.064 4.406 4.470 0.000 0.000 0.231 365 S C 1.585 176.037 174.600 -0.247 0.000 1.022 365 S CA 1.246 59.297 58.200 -0.250 0.000 0.983 365 S CB -0.222 62.846 63.200 -0.220 0.000 0.803 365 S HN 0.717 nan 8.310 nan 0.000 0.480 366 H N 0.188 119.260 119.070 0.003 0.000 2.555 366 H HA 0.258 4.814 4.556 0.000 0.000 0.283 366 H C 1.144 176.454 175.328 -0.030 0.000 1.037 366 H CA 0.493 56.545 56.048 0.006 0.000 1.169 366 H CB -1.192 28.578 29.762 0.014 0.000 1.375 366 H HN 0.673 nan 8.280 nan 0.000 0.582 367 H N 0.000 119.052 119.070 -0.029 0.000 2.539 367 H HA 0.000 4.556 4.556 0.000 0.000 0.296 367 H CA 0.000 56.017 56.048 -0.052 0.000 1.023 367 H CB 0.000 29.704 29.762 -0.097 0.000 1.292 367 H HN 0.000 nan 8.280 nan 0.000 0.496