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 1j3r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYKEPFGVK LDFETGIIEN AKKSVRRLSD MKGYFIDEEA WKKMVEEGDP DATA SEQUENCE VVYEVYAIEQ EEKEGDLNFA TTVLYPGKVG NEFFMTKGHY HSKIDRAEVY DATA SEQUENCE FALKGKGGML LQTPEGEARF IEMEPGTIVY VPPYWAHRTI NTGDKPFIFL DATA SEQUENCE ALYPADAGHD YGTIAEKGFS KIVVEENGKV VVKDNPK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.970 176.300 -0.551 0.000 1.140 1 M CA 0.000 55.094 55.300 -0.344 0.000 0.988 1 M CB 0.000 32.392 32.600 -0.346 0.000 1.302 2 K N 1.910 122.075 120.400 -0.391 0.000 2.263 2 K HA 0.512 4.833 4.320 0.001 0.000 0.272 2 K C -1.835 174.585 176.600 -0.299 0.000 1.033 2 K CA -0.392 55.715 56.287 -0.300 0.000 0.884 2 K CB 0.682 33.108 32.500 -0.123 0.000 1.107 2 K HN 0.591 nan 8.250 nan 0.000 0.460 3 Y N 2.153 122.463 120.300 0.017 0.000 2.300 3 Y HA 0.176 4.726 4.550 0.001 0.000 0.328 3 Y C 0.738 176.656 175.900 0.030 0.000 1.270 3 Y CA -0.282 57.831 58.100 0.021 0.000 1.352 3 Y CB 0.564 39.035 38.460 0.018 0.000 1.286 3 Y HN 0.318 nan 8.280 nan 0.000 0.536 4 K N 1.462 121.991 120.400 0.214 0.000 2.185 4 K HA 0.149 4.470 4.320 0.001 0.000 0.271 4 K C -0.454 176.239 176.600 0.156 0.000 1.013 4 K CA -0.729 55.649 56.287 0.152 0.000 0.943 4 K CB 0.635 33.217 32.500 0.137 0.000 0.998 4 K HN 0.536 nan 8.250 nan 0.000 0.468 5 E N 3.516 123.807 120.200 0.151 0.000 2.313 5 E HA 0.183 4.534 4.350 0.001 0.000 0.276 5 E C -1.899 174.817 176.600 0.193 0.000 1.031 5 E CA -1.711 54.778 56.400 0.149 0.000 0.857 5 E CB 0.601 30.381 29.700 0.135 0.000 1.040 5 E HN 0.438 nan 8.360 nan 0.000 0.408 6 P HA 0.357 nan 4.420 nan 0.000 0.274 6 P C -0.611 176.786 177.300 0.163 0.000 1.256 6 P CA -0.284 62.839 63.100 0.039 0.000 0.795 6 P CB 0.428 32.108 31.700 -0.032 0.000 1.038 7 F N -3.363 116.605 119.950 0.030 0.000 2.719 7 F HA 0.684 5.211 4.527 0.001 0.000 0.309 7 F C -1.031 174.785 175.800 0.026 0.000 1.138 7 F CA -1.124 56.895 58.000 0.032 0.000 0.943 7 F CB 0.915 39.943 39.000 0.047 0.000 1.304 7 F HN 0.455 nan 8.300 nan 0.000 0.445 8 G N 0.856 109.817 108.800 0.269 0.000 2.461 8 G HA2 0.691 4.651 3.960 0.001 0.000 0.323 8 G HA3 0.691 4.651 3.960 0.001 0.000 0.323 8 G C -1.610 173.445 174.900 0.259 0.000 1.229 8 G CA -0.822 44.369 45.100 0.152 0.000 0.941 8 G HN 1.485 nan 8.290 nan 0.000 0.477 9 V N -0.813 119.234 119.914 0.221 0.000 2.789 9 V HA 0.798 4.919 4.120 0.001 0.000 0.311 9 V C -0.623 175.518 176.094 0.079 0.000 1.073 9 V CA -1.621 60.796 62.300 0.194 0.000 0.921 9 V CB 1.875 33.887 31.823 0.315 0.000 1.009 9 V HN 0.641 nan 8.190 nan 0.000 0.426 10 K N 3.148 123.568 120.400 0.034 0.000 2.234 10 K HA 0.644 4.965 4.320 0.001 0.000 0.282 10 K C -0.982 175.570 176.600 -0.080 0.000 1.039 10 K CA -0.476 55.792 56.287 -0.033 0.000 0.928 10 K CB 1.222 33.702 32.500 -0.033 0.000 1.039 10 K HN 0.948 nan 8.250 nan 0.000 0.470 11 L N 3.544 124.662 121.223 -0.176 0.000 2.305 11 L HA 0.413 4.754 4.340 0.001 0.000 0.284 11 L C -0.834 175.810 176.870 -0.376 0.000 1.013 11 L CA -0.524 54.160 54.840 -0.260 0.000 0.819 11 L CB 1.308 43.181 42.059 -0.310 0.000 1.227 11 L HN 0.671 nan 8.230 nan 0.000 0.417 12 D N 4.154 124.389 120.400 -0.276 0.000 2.365 12 D HA 0.053 4.693 4.640 0.001 0.000 0.237 12 D C 0.909 177.097 176.300 -0.186 0.000 1.190 12 D CA -0.063 53.817 54.000 -0.201 0.000 0.867 12 D CB 0.733 41.455 40.800 -0.130 0.000 1.050 12 D HN 0.484 nan 8.370 nan 0.000 0.491 13 F N 1.963 121.881 119.950 -0.054 0.000 2.236 13 F HA -0.162 4.366 4.527 0.001 0.000 0.302 13 F C 2.278 178.040 175.800 -0.062 0.000 1.073 13 F CA 0.922 58.886 58.000 -0.061 0.000 1.336 13 F CB 0.075 39.047 39.000 -0.047 0.000 1.040 13 F HN 0.414 nan 8.300 nan 0.000 0.507 14 E N -0.759 119.512 120.200 0.119 0.000 2.122 14 E HA -0.068 4.283 4.350 0.001 0.000 0.190 14 E C 2.355 178.960 176.600 0.009 0.000 0.977 14 E CA 1.734 58.169 56.400 0.058 0.000 0.820 14 E CB -0.738 28.992 29.700 0.050 0.000 0.770 14 E HN 0.462 nan 8.360 nan 0.000 0.462 15 T N -3.346 111.190 114.554 -0.030 0.000 3.037 15 T HA 0.264 4.615 4.350 0.001 0.000 0.252 15 T C 1.588 176.216 174.700 -0.120 0.000 1.073 15 T CA 0.866 62.929 62.100 -0.061 0.000 1.091 15 T CB 0.461 69.281 68.868 -0.080 0.000 0.935 15 T HN 0.220 nan 8.240 nan 0.000 0.488 16 G N 1.561 110.271 108.800 -0.150 0.000 2.159 16 G HA2 -0.210 3.751 3.960 0.001 0.000 0.256 16 G HA3 -0.210 3.751 3.960 0.001 0.000 0.256 16 G C 0.036 174.740 174.900 -0.327 0.000 0.977 16 G CA 0.159 45.145 45.100 -0.191 0.000 0.652 16 G HN 0.670 nan 8.290 nan 0.000 0.531 17 I N 1.114 121.419 120.570 -0.440 0.000 2.474 17 I HA 0.398 4.569 4.170 0.001 0.000 0.287 17 I C 0.702 176.570 176.117 -0.415 0.000 1.048 17 I CA -0.433 60.418 61.300 -0.749 0.000 1.383 17 I CB 1.028 38.647 38.000 -0.635 0.000 1.412 17 I HN -0.015 nan 8.210 nan 0.000 0.531 18 I N 6.167 126.534 120.570 -0.337 0.000 2.339 18 I HA 0.150 4.320 4.170 0.001 0.000 0.290 18 I C 0.350 176.450 176.117 -0.028 0.000 0.994 18 I CA -0.686 60.568 61.300 -0.077 0.000 1.191 18 I CB 1.219 39.275 38.000 0.093 0.000 1.343 18 I HN 0.641 nan 8.210 nan 0.000 0.458 19 E N 5.872 126.062 120.200 -0.018 0.000 2.452 19 E HA 0.005 4.356 4.350 0.001 0.000 0.261 19 E C -0.118 176.498 176.600 0.027 0.000 0.987 19 E CA -0.249 56.151 56.400 0.001 0.000 0.926 19 E CB 0.218 29.917 29.700 -0.001 0.000 0.934 19 E HN 0.631 nan 8.360 nan 0.000 0.452 20 N N -0.257 118.453 118.700 0.017 0.000 2.828 20 N HA -0.206 4.534 4.740 0.001 0.000 0.248 20 N C -0.849 174.661 175.510 -0.001 0.000 1.044 20 N CA 1.298 54.345 53.050 -0.006 0.000 0.851 20 N CB -1.446 37.013 38.487 -0.047 0.000 1.136 20 N HN 0.742 nan 8.380 nan 0.000 0.572 21 A N 0.238 123.091 122.820 0.054 0.000 2.271 21 A HA 0.509 4.830 4.320 0.001 0.000 0.288 21 A C 0.559 178.180 177.584 0.061 0.000 1.094 21 A CA -0.414 51.659 52.037 0.059 0.000 0.828 21 A CB 0.663 19.745 19.000 0.137 0.000 1.091 21 A HN 0.220 nan 8.150 nan 0.000 0.493 22 K N 1.067 121.476 120.400 0.014 0.000 2.276 22 K HA 0.212 4.533 4.320 0.001 0.000 0.285 22 K C -0.259 176.308 176.600 -0.055 0.000 1.062 22 K CA -0.205 56.073 56.287 -0.016 0.000 0.918 22 K CB 0.397 32.878 32.500 -0.032 0.000 1.055 22 K HN 0.622 nan 8.250 nan 0.000 0.477 23 K N 2.484 122.824 120.400 -0.099 0.000 2.172 23 K HA 0.211 4.531 4.320 0.001 0.000 0.276 23 K C -1.174 175.293 176.600 -0.223 0.000 1.013 23 K CA -0.457 55.663 56.287 -0.278 0.000 0.913 23 K CB 1.286 33.626 32.500 -0.266 0.000 1.055 23 K HN 0.526 nan 8.250 nan 0.000 0.461 24 S N 1.897 117.436 115.700 -0.269 0.000 2.536 24 S HA 0.512 4.983 4.470 0.001 0.000 0.287 24 S C -1.374 173.103 174.600 -0.204 0.000 1.101 24 S CA -0.776 57.313 58.200 -0.186 0.000 0.950 24 S CB 1.950 65.070 63.200 -0.133 0.000 1.056 24 S HN 0.378 nan 8.310 nan 0.000 0.481 25 V N 2.801 122.603 119.914 -0.188 0.000 2.656 25 V HA 0.612 4.733 4.120 0.001 0.000 0.307 25 V C -0.777 175.152 176.094 -0.275 0.000 1.051 25 V CA -0.838 61.341 62.300 -0.202 0.000 0.893 25 V CB 1.986 33.721 31.823 -0.147 0.000 0.999 25 V HN 0.721 nan 8.190 nan 0.000 0.426 26 R N 3.071 123.320 120.500 -0.418 0.000 2.435 26 R HA 0.601 4.942 4.340 0.001 0.000 0.308 26 R C -0.316 175.768 176.300 -0.360 0.000 0.975 26 R CA -0.414 55.380 56.100 -0.510 0.000 0.867 26 R CB 1.557 31.227 30.300 -1.050 0.000 1.171 26 R HN 0.666 nan 8.270 nan 0.000 0.470 27 R N 1.644 122.014 120.500 -0.215 0.000 2.608 27 R HA 0.268 4.609 4.340 0.001 0.000 0.255 27 R C 0.852 177.093 176.300 -0.098 0.000 1.086 27 R CA -0.918 55.093 56.100 -0.148 0.000 1.125 27 R CB 0.548 30.776 30.300 -0.120 0.000 1.193 27 R HN 0.279 nan 8.270 nan 0.000 0.553 28 L N 1.124 122.283 121.223 -0.107 0.000 2.079 28 L HA -0.193 4.147 4.340 0.001 0.000 0.210 28 L C 2.104 179.082 176.870 0.180 0.000 1.081 28 L CA 2.033 56.857 54.840 -0.026 0.000 0.752 28 L CB -0.567 41.323 42.059 -0.282 0.000 0.896 28 L HN 0.808 nan 8.230 nan 0.000 0.433 29 S N -2.229 113.480 115.700 0.016 0.000 2.507 29 S HA -0.122 4.348 4.470 0.001 0.000 0.235 29 S C 1.407 176.152 174.600 0.242 0.000 0.988 29 S CA 1.024 59.318 58.200 0.157 0.000 0.944 29 S CB -0.503 62.694 63.200 -0.005 0.000 0.762 29 S HN 0.493 nan 8.310 nan 0.000 0.526 30 D N 0.964 121.434 120.400 0.116 0.000 2.339 30 D HA 0.197 4.838 4.640 0.001 0.000 0.217 30 D C 0.563 176.874 176.300 0.019 0.000 1.050 30 D CA 0.537 54.553 54.000 0.027 0.000 0.856 30 D CB 0.097 40.837 40.800 -0.100 0.000 0.922 30 D HN 0.513 nan 8.370 nan 0.000 0.518 31 M N 0.729 120.423 119.600 0.156 0.000 2.963 31 M HA 0.133 4.613 4.480 0.001 0.000 0.350 31 M C 0.104 176.554 176.300 0.250 0.000 1.253 31 M CA -0.347 54.986 55.300 0.056 0.000 0.856 31 M CB 1.036 33.652 32.600 0.027 0.000 1.356 31 M HN -0.325 nan 8.290 nan 0.000 0.510 32 K N 0.931 121.412 120.400 0.135 0.000 2.447 32 K HA 0.248 4.568 4.320 0.001 0.000 0.281 32 K C 1.088 177.536 176.600 -0.252 0.000 1.031 32 K CA 1.130 57.158 56.287 -0.431 0.000 1.019 32 K CB 0.361 32.725 32.500 -0.226 0.000 0.918 32 K HN 0.594 nan 8.250 nan 0.000 0.476 33 G N 3.399 111.912 108.800 -0.478 0.000 2.136 33 G HA2 -0.271 3.690 3.960 0.001 0.000 0.242 33 G HA3 -0.271 3.690 3.960 0.001 0.000 0.242 33 G C 0.084 174.814 174.900 -0.284 0.000 0.989 33 G CA 0.401 45.321 45.100 -0.299 0.000 0.682 33 G HN 0.726 nan 8.290 nan 0.000 0.522 34 Y N -1.102 119.038 120.300 -0.268 0.000 2.522 34 Y HA 0.508 5.058 4.550 0.001 0.000 0.277 34 Y C 1.411 177.078 175.900 -0.388 0.000 1.104 34 Y CA -0.049 57.870 58.100 -0.302 0.000 1.260 34 Y CB 0.323 38.550 38.460 -0.389 0.000 1.151 34 Y HN 0.220 nan 8.280 nan 0.000 0.539 35 F N -0.658 119.331 119.950 0.065 0.000 2.397 35 F HA 0.214 4.742 4.527 0.002 0.000 0.331 35 F C 1.147 176.963 175.800 0.026 0.000 1.090 35 F CA -0.775 57.274 58.000 0.082 0.000 1.065 35 F CB 0.864 39.956 39.000 0.152 0.000 1.184 35 F HN -0.197 nan 8.300 nan 0.000 0.499 36 I N 0.868 121.575 120.570 0.228 0.000 2.252 36 I HA -0.156 4.015 4.170 0.001 0.000 0.245 36 I C 1.095 177.289 176.117 0.128 0.000 1.102 36 I CA 1.381 62.758 61.300 0.127 0.000 1.385 36 I CB -0.386 37.675 38.000 0.101 0.000 1.064 36 I HN 0.443 nan 8.210 nan 0.000 0.414 37 D N 1.107 121.610 120.400 0.170 0.000 2.508 37 D HA -0.040 4.601 4.640 0.001 0.000 0.224 37 D C 1.422 177.834 176.300 0.187 0.000 1.171 37 D CA 0.095 54.180 54.000 0.141 0.000 1.006 37 D CB 0.279 41.150 40.800 0.118 0.000 1.073 37 D HN 0.583 nan 8.370 nan 0.000 0.513 38 E N 1.915 122.206 120.200 0.152 0.000 2.204 38 E HA -0.194 4.157 4.350 0.001 0.000 0.195 38 E C 0.727 177.480 176.600 0.255 0.000 0.990 38 E CA 0.866 57.377 56.400 0.186 0.000 0.821 38 E CB 0.167 29.911 29.700 0.072 0.000 0.750 38 E HN 0.254 nan 8.360 nan 0.000 0.477 39 E N 1.005 121.305 120.200 0.167 0.000 2.072 39 E HA -0.086 4.264 4.350 0.001 0.000 0.190 39 E C 2.136 178.815 176.600 0.132 0.000 0.982 39 E CA 1.190 57.672 56.400 0.137 0.000 0.803 39 E CB -0.272 29.479 29.700 0.085 0.000 0.755 39 E HN 0.457 nan 8.360 nan 0.000 0.453 40 A N 0.449 123.346 122.820 0.128 0.000 1.969 40 A HA -0.147 4.174 4.320 0.001 0.000 0.218 40 A C 1.988 179.631 177.584 0.099 0.000 1.169 40 A CA 1.100 53.189 52.037 0.086 0.000 0.635 40 A CB -0.872 18.170 19.000 0.069 0.000 0.810 40 A HN 0.402 nan 8.150 nan 0.000 0.445 41 W N 0.946 122.240 121.300 -0.010 0.000 2.378 41 W HA -0.160 4.501 4.660 0.002 0.000 0.313 41 W C 2.215 178.730 176.519 -0.008 0.000 1.197 41 W CA 2.115 59.447 57.345 -0.022 0.000 1.304 41 W CB -0.087 29.404 29.460 0.053 0.000 1.148 41 W HN 0.256 nan 8.180 nan 0.000 0.494 42 K N 0.889 121.415 120.400 0.210 0.000 2.032 42 K HA -0.293 4.027 4.320 0.001 0.000 0.209 42 K C 2.241 178.760 176.600 -0.135 0.000 1.048 42 K CA 2.080 58.371 56.287 0.006 0.000 0.927 42 K CB -0.522 32.084 32.500 0.176 0.000 0.712 42 K HN 0.132 nan 8.250 nan 0.000 0.441 43 K N 0.321 120.684 120.400 -0.061 0.000 2.057 43 K HA -0.127 4.194 4.320 0.001 0.000 0.207 43 K C 2.111 178.638 176.600 -0.123 0.000 1.049 43 K CA 1.701 57.946 56.287 -0.069 0.000 0.931 43 K CB -0.039 32.444 32.500 -0.027 0.000 0.714 43 K HN 0.196 nan 8.250 nan 0.000 0.440 44 M N 0.213 119.713 119.600 -0.167 0.000 2.319 44 M HA -0.122 4.359 4.480 0.001 0.000 0.265 44 M C 2.027 178.169 176.300 -0.264 0.000 1.068 44 M CA 0.843 56.033 55.300 -0.183 0.000 1.118 44 M CB 0.113 32.611 32.600 -0.168 0.000 1.395 44 M HN -0.006 nan 8.290 nan 0.000 0.435 45 V N 0.523 120.184 119.914 -0.422 0.000 2.307 45 V HA -0.225 3.896 4.120 0.001 0.000 0.245 45 V C 2.034 177.974 176.094 -0.256 0.000 1.045 45 V CA 1.820 63.852 62.300 -0.445 0.000 1.024 45 V CB -0.605 30.788 31.823 -0.716 0.000 0.651 45 V HN 0.467 nan 8.190 nan 0.000 0.449 46 E N -0.182 119.895 120.200 -0.204 0.000 2.150 46 E HA -0.219 4.132 4.350 0.001 0.000 0.193 46 E C 2.082 178.622 176.600 -0.100 0.000 0.985 46 E CA 1.094 57.419 56.400 -0.125 0.000 0.814 46 E CB -0.086 29.560 29.700 -0.090 0.000 0.752 46 E HN 0.676 nan 8.360 nan 0.000 0.466 47 E N -0.865 119.272 120.200 -0.104 0.000 2.418 47 E HA -0.046 4.305 4.350 0.001 0.000 0.197 47 E C 1.234 177.789 176.600 -0.074 0.000 1.026 47 E CA 0.557 56.911 56.400 -0.077 0.000 0.862 47 E CB 0.425 30.084 29.700 -0.068 0.000 0.799 47 E HN 0.349 nan 8.360 nan 0.000 0.518 48 G N 0.853 109.596 108.800 -0.095 0.000 4.080 48 G HA2 -0.165 3.796 3.960 0.001 0.000 0.219 48 G HA3 -0.165 3.796 3.960 0.001 0.000 0.219 48 G C -0.286 174.552 174.900 -0.104 0.000 0.843 48 G CA -0.260 44.789 45.100 -0.084 0.000 0.856 48 G HN 0.181 nan 8.290 nan 0.000 0.616 49 D N 1.535 121.848 120.400 -0.145 0.000 2.803 49 D HA -0.103 4.538 4.640 0.001 0.000 0.233 49 D C -1.275 174.949 176.300 -0.127 0.000 1.182 49 D CA 0.960 54.855 54.000 -0.175 0.000 0.726 49 D CB -0.245 40.454 40.800 -0.168 0.000 0.987 49 D HN 0.489 nan 8.370 nan 0.000 0.412 50 P HA 0.036 nan 4.420 nan 0.000 0.270 50 P C 0.012 177.275 177.300 -0.062 0.000 1.223 50 P CA -0.504 62.569 63.100 -0.044 0.000 0.785 50 P CB 0.747 32.489 31.700 0.071 0.000 0.923 51 V N 2.791 122.654 119.914 -0.085 0.000 2.508 51 V HA -0.029 4.092 4.120 0.001 0.000 0.281 51 V C 1.791 177.928 176.094 0.072 0.000 1.041 51 V CA 0.123 62.367 62.300 -0.094 0.000 1.016 51 V CB 1.047 32.750 31.823 -0.201 0.000 0.984 51 V HN 0.357 nan 8.190 nan 0.000 0.478 52 V N 4.973 124.926 119.914 0.065 0.000 2.500 52 V HA 0.099 4.220 4.120 0.001 0.000 0.243 52 V C 0.253 176.704 176.094 0.596 0.000 1.039 52 V CA 1.188 63.639 62.300 0.252 0.000 1.053 52 V CB -0.462 31.392 31.823 0.051 0.000 0.695 52 V HN 0.949 nan 8.190 nan 0.000 0.463 53 Y N -1.682 118.796 120.300 0.296 0.000 2.677 53 Y HA 0.771 5.322 4.550 0.001 0.000 0.334 53 Y C -1.139 174.866 175.900 0.175 0.000 1.196 53 Y CA -1.694 56.579 58.100 0.288 0.000 1.059 53 Y CB 0.982 39.552 38.460 0.184 0.000 1.315 53 Y HN 0.061 nan 8.280 nan 0.000 0.455 54 E N 1.400 121.790 120.200 0.316 0.000 2.293 54 E HA 0.687 5.038 4.350 0.001 0.000 0.270 54 E C -1.650 174.968 176.600 0.030 0.000 0.879 54 E CA -1.321 55.128 56.400 0.082 0.000 0.756 54 E CB 3.357 33.115 29.700 0.096 0.000 1.208 54 E HN 0.491 nan 8.360 nan 0.000 0.428 55 V N 2.418 122.250 119.914 -0.138 0.000 2.604 55 V HA 0.348 4.469 4.120 0.001 0.000 0.305 55 V C -1.328 174.563 176.094 -0.338 0.000 1.043 55 V CA -0.871 61.369 62.300 -0.099 0.000 0.888 55 V CB 0.957 32.802 31.823 0.037 0.000 0.995 55 V HN 0.619 nan 8.190 nan 0.000 0.429 56 Y N 2.734 123.042 120.300 0.013 0.000 2.464 56 Y HA 0.745 5.295 4.550 0.001 0.000 0.326 56 Y C 0.407 176.310 175.900 0.005 0.000 0.969 56 Y CA -0.364 57.739 58.100 0.005 0.000 1.270 56 Y CB 1.717 40.177 38.460 -0.000 0.000 1.103 56 Y HN 0.759 nan 8.280 nan 0.000 0.491 57 A N 4.012 126.872 122.820 0.067 0.000 2.355 57 A HA 0.890 5.210 4.320 0.001 0.000 0.324 57 A C -0.923 176.590 177.584 -0.118 0.000 1.117 57 A CA -0.756 51.283 52.037 0.002 0.000 0.785 57 A CB 0.972 20.012 19.000 0.068 0.000 1.254 57 A HN 0.728 nan 8.150 nan 0.000 0.453 58 I N 1.869 122.232 120.570 -0.345 0.000 2.476 58 I HA 0.278 4.449 4.170 0.001 0.000 0.281 58 I C -0.691 175.192 176.117 -0.390 0.000 1.040 58 I CA 0.029 61.080 61.300 -0.415 0.000 1.094 58 I CB 1.624 39.225 38.000 -0.666 0.000 1.219 58 I HN 0.763 nan 8.210 nan 0.000 0.450 59 E N 5.512 125.614 120.200 -0.163 0.000 2.227 59 E HA 0.491 4.842 4.350 0.001 0.000 0.268 59 E C -0.971 175.613 176.600 -0.028 0.000 0.907 59 E CA -0.964 55.382 56.400 -0.090 0.000 0.786 59 E CB 2.280 31.982 29.700 0.003 0.000 1.191 59 E HN 0.355 nan 8.360 nan 0.000 0.411 60 Q N 0.863 120.659 119.800 -0.006 0.000 2.207 60 Q HA 0.288 4.629 4.340 0.001 0.000 0.237 60 Q C -0.370 175.646 176.000 0.027 0.000 0.998 60 Q CA -0.550 55.269 55.803 0.027 0.000 0.951 60 Q CB 0.604 29.367 28.738 0.042 0.000 1.213 60 Q HN 0.476 nan 8.270 nan 0.000 0.499 61 E N 1.099 121.318 120.200 0.031 0.000 2.392 61 E HA -0.000 4.351 4.350 0.001 0.000 0.264 61 E C -0.586 176.034 176.600 0.032 0.000 1.024 61 E CA 0.099 56.518 56.400 0.031 0.000 0.903 61 E CB 0.410 30.127 29.700 0.028 0.000 0.963 61 E HN 0.268 nan 8.360 nan 0.000 0.432 62 E N 2.812 123.035 120.200 0.038 0.000 1.909 62 E HA -0.029 4.321 4.350 0.001 0.000 0.253 62 E C -0.382 176.235 176.600 0.028 0.000 1.268 62 E CA 0.374 56.797 56.400 0.038 0.000 0.999 62 E CB 0.164 29.895 29.700 0.051 0.000 1.072 62 E HN 0.075 nan 8.360 nan 0.000 0.428 63 K N 1.862 122.275 120.400 0.022 0.000 2.375 63 K HA 0.173 4.494 4.320 0.001 0.000 0.249 63 K C -0.789 175.819 176.600 0.013 0.000 0.942 63 K CA -0.739 55.559 56.287 0.019 0.000 0.806 63 K CB 1.377 33.890 32.500 0.022 0.000 1.227 63 K HN 0.141 nan 8.250 nan 0.000 0.430 64 E N 1.137 121.344 120.200 0.012 0.000 2.414 64 E HA 0.179 4.530 4.350 0.001 0.000 0.263 64 E C 0.328 176.933 176.600 0.009 0.000 1.000 64 E CA 1.502 57.907 56.400 0.008 0.000 0.914 64 E CB 0.189 29.895 29.700 0.010 0.000 0.948 64 E HN 0.805 nan 8.360 nan 0.000 0.444 65 G N 3.720 112.522 108.800 0.004 0.000 2.205 65 G HA2 -0.258 3.703 3.960 0.001 0.000 0.261 65 G HA3 -0.258 3.703 3.960 0.001 0.000 0.261 65 G C 0.255 175.155 174.900 0.001 0.000 0.980 65 G CA 0.365 45.467 45.100 0.004 0.000 0.632 65 G HN 0.650 nan 8.290 nan 0.000 0.533 66 D N -0.104 120.296 120.400 0.001 0.000 2.432 66 D HA 0.725 5.366 4.640 0.001 0.000 0.258 66 D C 0.467 176.754 176.300 -0.021 0.000 1.146 66 D CA -0.216 53.784 54.000 -0.000 0.000 1.015 66 D CB 0.880 41.687 40.800 0.012 0.000 1.107 66 D HN 0.254 nan 8.370 nan 0.000 0.529 67 L N 1.802 123.011 121.223 -0.022 0.000 2.401 67 L HA 0.430 4.770 4.340 0.001 0.000 0.266 67 L C -0.418 176.401 176.870 -0.084 0.000 0.991 67 L CA -0.990 53.815 54.840 -0.058 0.000 0.818 67 L CB 2.047 44.092 42.059 -0.024 0.000 1.321 67 L HN 0.220 nan 8.230 nan 0.000 0.413 68 N N 1.683 120.201 118.700 -0.304 0.000 2.362 68 N HA 0.768 5.508 4.740 0.001 0.000 0.299 68 N C -1.202 174.031 175.510 -0.462 0.000 1.170 68 N CA -0.333 52.435 53.050 -0.469 0.000 0.825 68 N CB 2.227 40.252 38.487 -0.771 0.000 1.299 68 N HN 0.432 nan 8.380 nan 0.000 0.502 69 F N -1.766 118.017 119.950 -0.279 0.000 2.654 69 F HA 0.916 5.443 4.527 0.001 0.000 0.308 69 F C -1.212 174.670 175.800 0.137 0.000 1.108 69 F CA -1.211 56.759 58.000 -0.050 0.000 0.957 69 F CB 1.177 40.165 39.000 -0.019 0.000 1.309 69 F HN 0.542 nan 8.300 nan 0.000 0.446 70 A N 1.030 124.087 122.820 0.395 0.000 2.605 70 A HA 0.753 5.074 4.320 0.001 0.000 0.294 70 A C -0.878 176.830 177.584 0.206 0.000 1.062 70 A CA -0.354 51.844 52.037 0.269 0.000 0.682 70 A CB 1.178 20.336 19.000 0.262 0.000 1.278 70 A HN 1.291 nan 8.150 nan 0.000 0.410 71 T N -0.579 114.061 114.554 0.142 0.000 2.929 71 T HA 0.816 5.166 4.350 0.001 0.000 0.284 71 T C -0.159 174.477 174.700 -0.106 0.000 1.014 71 T CA -0.534 61.561 62.100 -0.010 0.000 1.051 71 T CB 1.612 70.475 68.868 -0.008 0.000 1.028 71 T HN 0.700 nan 8.240 nan 0.000 0.485 72 T N 1.247 115.501 114.554 -0.501 0.000 2.886 72 T HA 0.541 4.891 4.350 0.001 0.000 0.292 72 T C -0.838 173.515 174.700 -0.579 0.000 1.012 72 T CA -0.627 61.145 62.100 -0.545 0.000 0.982 72 T CB 1.616 69.956 68.868 -0.879 0.000 1.018 72 T HN 0.577 nan 8.240 nan 0.000 0.451 73 V N 4.206 123.984 119.914 -0.228 0.000 2.304 73 V HA 0.386 4.507 4.120 0.001 0.000 0.278 73 V C -0.689 175.281 176.094 -0.206 0.000 1.018 73 V CA -0.737 61.408 62.300 -0.259 0.000 0.814 73 V CB 1.069 32.794 31.823 -0.163 0.000 1.021 73 V HN 0.645 nan 8.190 nan 0.000 0.440 74 L N 7.031 128.172 121.223 -0.137 0.000 2.255 74 L HA 0.546 4.887 4.340 0.001 0.000 0.289 74 L C -0.530 176.403 176.870 0.105 0.000 1.046 74 L CA -0.207 54.726 54.840 0.155 0.000 0.816 74 L CB 0.291 42.548 42.059 0.329 0.000 1.197 74 L HN 0.485 nan 8.230 nan 0.000 0.427 75 Y N 6.527 127.045 120.300 0.362 0.000 2.397 75 Y HA 0.317 4.867 4.550 0.000 0.000 0.335 75 Y C -1.738 174.314 175.900 0.253 0.000 1.213 75 Y CA -1.453 56.824 58.100 0.295 0.000 1.391 75 Y CB -0.025 38.612 38.460 0.295 0.000 1.293 75 Y HN 0.547 nan 8.280 nan 0.000 0.557 76 P HA 0.405 nan 4.420 nan 0.000 0.275 76 P C -0.115 176.926 177.300 -0.431 0.000 1.228 76 P CA 0.088 63.182 63.100 -0.009 0.000 0.786 76 P CB 1.671 33.387 31.700 0.028 0.000 0.927 77 G N 1.083 109.528 108.800 -0.591 0.000 2.356 77 G HA2 0.329 4.290 3.960 0.001 0.000 0.300 77 G HA3 0.329 4.290 3.960 0.001 0.000 0.300 77 G C -2.035 172.503 174.900 -0.603 0.000 1.331 77 G CA -0.758 43.697 45.100 -1.075 0.000 0.905 77 G HN 0.508 nan 8.290 nan 0.000 0.587 78 K N -0.962 119.285 120.400 -0.255 0.000 2.546 78 K HA 0.581 4.902 4.320 0.001 0.000 0.264 78 K C -1.351 175.351 176.600 0.168 0.000 0.937 78 K CA -0.885 55.470 56.287 0.113 0.000 0.833 78 K CB 3.088 35.534 32.500 -0.089 0.000 1.378 78 K HN 0.403 nan 8.250 nan 0.000 0.432 79 V N 2.707 122.657 119.914 0.060 0.000 2.294 79 V HA 0.418 4.538 4.120 0.001 0.000 0.272 79 V C 0.865 176.963 176.094 0.008 0.000 1.027 79 V CA 0.531 62.787 62.300 -0.073 0.000 0.823 79 V CB -0.007 31.541 31.823 -0.458 0.000 1.030 79 V HN 1.139 nan 8.190 nan 0.000 0.457 80 G N 6.039 114.845 108.800 0.009 0.000 2.609 80 G HA2 -0.334 3.627 3.960 0.001 0.000 0.288 80 G HA3 -0.334 3.627 3.960 0.001 0.000 0.288 80 G C 0.376 175.255 174.900 -0.035 0.000 1.211 80 G CA 0.755 45.860 45.100 0.008 0.000 0.963 80 G HN 1.194 nan 8.290 nan 0.000 0.541 81 N N 0.824 119.493 118.700 -0.051 0.000 2.241 81 N HA 0.347 5.088 4.740 0.001 0.000 0.238 81 N C 0.015 175.391 175.510 -0.224 0.000 1.244 81 N CA 0.829 53.789 53.050 -0.150 0.000 0.880 81 N CB 0.911 39.323 38.487 -0.126 0.000 1.179 81 N HN 0.815 nan 8.380 nan 0.000 0.513 82 E N 0.916 121.079 120.200 -0.063 0.000 2.115 82 E HA 0.191 4.542 4.350 0.001 0.000 0.282 82 E C -0.835 175.865 176.600 0.166 0.000 0.987 82 E CA -0.797 55.642 56.400 0.064 0.000 0.797 82 E CB 0.464 30.335 29.700 0.286 0.000 1.086 82 E HN 0.046 nan 8.360 nan 0.000 0.397 83 F N 3.343 123.445 119.950 0.253 0.000 2.595 83 F HA 0.014 4.541 4.527 -0.000 0.000 0.359 83 F C 0.759 176.881 175.800 0.536 0.000 1.147 83 F CA 0.093 58.271 58.000 0.297 0.000 1.341 83 F CB 0.143 39.256 39.000 0.187 0.000 1.104 83 F HN 0.449 nan 8.300 nan 0.000 0.603 84 F N 3.815 124.047 119.950 0.471 0.000 2.602 84 F HA 0.187 4.716 4.527 0.003 0.000 0.367 84 F C 0.577 176.655 175.800 0.463 0.000 1.126 84 F CA -0.491 57.792 58.000 0.471 0.000 1.321 84 F CB 0.012 39.234 39.000 0.369 0.000 1.094 84 F HN 0.323 nan 8.300 nan 0.000 0.594 85 M N 0.536 120.484 119.600 0.579 0.000 2.773 85 M HA 0.515 4.995 4.480 0.001 0.000 0.270 85 M C -0.708 175.720 176.300 0.214 0.000 1.238 85 M CA -1.042 54.456 55.300 0.330 0.000 0.832 85 M CB 2.034 34.759 32.600 0.208 0.000 1.672 85 M HN 0.454 nan 8.290 nan 0.000 0.480 86 T N -1.599 112.960 114.554 0.009 0.000 2.849 86 T HA 0.419 4.769 4.350 0.001 0.000 0.284 86 T C 0.660 175.384 174.700 0.040 0.000 1.004 86 T CA -0.629 61.347 62.100 -0.207 0.000 1.021 86 T CB 1.476 70.135 68.868 -0.348 0.000 1.013 86 T HN 0.826 nan 8.240 nan 0.000 0.527 87 K N 0.817 121.291 120.400 0.123 0.000 2.063 87 K HA 0.179 4.500 4.320 0.001 0.000 0.208 87 K C 1.200 178.060 176.600 0.434 0.000 1.048 87 K CA 1.028 57.386 56.287 0.118 0.000 0.928 87 K CB -0.873 31.651 32.500 0.040 0.000 0.713 87 K HN 1.100 nan 8.250 nan 0.000 0.442 88 G N 2.084 111.122 108.800 0.396 0.000 2.777 88 G HA2 -0.147 3.814 3.960 0.001 0.000 0.686 88 G HA3 -0.147 3.814 3.960 0.001 0.000 0.686 88 G C -0.869 174.219 174.900 0.314 0.000 1.177 88 G CA -0.239 45.061 45.100 0.334 0.000 0.775 88 G HN 0.531 nan 8.290 nan 0.000 0.613 89 H N -0.596 118.345 119.070 -0.215 0.000 2.950 89 H HA 0.616 5.173 4.556 0.001 0.000 0.307 89 H C -1.582 173.428 175.328 -0.530 0.000 1.403 89 H CA -1.014 54.807 56.048 -0.378 0.000 1.145 89 H CB 0.664 30.028 29.762 -0.664 0.000 1.844 89 H HN 0.633 nan 8.280 nan 0.000 0.515 90 Y N -0.119 120.046 120.300 -0.225 0.000 2.488 90 Y HA 0.332 4.883 4.550 0.002 0.000 0.325 90 Y C 0.756 176.580 175.900 -0.127 0.000 1.204 90 Y CA -0.398 57.568 58.100 -0.222 0.000 1.229 90 Y CB 1.097 39.490 38.460 -0.112 0.000 1.274 90 Y HN 0.587 nan 8.280 nan 0.000 0.493 91 H N -1.042 118.132 119.070 0.174 0.000 2.547 91 H HA 0.101 4.657 4.556 0.001 0.000 0.362 91 H C 0.902 176.259 175.328 0.048 0.000 1.181 91 H CA 0.227 56.322 56.048 0.079 0.000 1.376 91 H CB 1.554 31.340 29.762 0.041 0.000 1.488 91 H HN 0.683 nan 8.280 nan 0.000 0.583 92 S N 1.048 116.838 115.700 0.150 0.000 2.348 92 S HA -0.103 4.368 4.470 0.001 0.000 0.221 92 S C 0.520 175.156 174.600 0.060 0.000 1.033 92 S CA 1.155 59.406 58.200 0.086 0.000 1.010 92 S CB -0.009 63.236 63.200 0.075 0.000 0.891 92 S HN 0.471 nan 8.310 nan 0.000 0.442 93 K N 1.826 122.255 120.400 0.049 0.000 2.183 93 K HA 0.253 4.574 4.320 0.001 0.000 0.272 93 K C 0.682 177.286 176.600 0.006 0.000 1.113 93 K CA -0.143 56.149 56.287 0.009 0.000 0.949 93 K CB 0.340 32.833 32.500 -0.011 0.000 1.365 93 K HN 0.363 nan 8.250 nan 0.000 0.420 94 I N 2.181 122.741 120.570 -0.016 0.000 2.479 94 I HA -0.295 3.876 4.170 0.001 0.000 0.258 94 I C 1.330 177.271 176.117 -0.294 0.000 1.165 94 I CA 1.580 62.845 61.300 -0.058 0.000 1.422 94 I CB 0.154 38.116 38.000 -0.064 0.000 1.087 94 I HN 0.599 nan 8.210 nan 0.000 0.441 95 D N -0.233 119.915 120.400 -0.420 0.000 2.319 95 D HA -0.040 4.601 4.640 0.001 0.000 0.230 95 D C 0.556 176.737 176.300 -0.199 0.000 1.094 95 D CA -0.091 53.550 54.000 -0.599 0.000 0.856 95 D CB -0.234 40.274 40.800 -0.488 0.000 0.915 95 D HN 0.067 nan 8.370 nan 0.000 0.517 96 R N 0.637 121.090 120.500 -0.078 0.000 2.357 96 R HA 0.676 5.016 4.340 0.001 0.000 0.296 96 R C 0.145 176.470 176.300 0.041 0.000 1.052 96 R CA -0.323 55.729 56.100 -0.081 0.000 0.988 96 R CB 1.119 31.249 30.300 -0.282 0.000 1.025 96 R HN 0.174 nan 8.270 nan 0.000 0.469 97 A N 1.857 124.689 122.820 0.020 0.000 2.239 97 A HA 0.646 4.966 4.320 0.001 0.000 0.303 97 A C -0.615 177.032 177.584 0.105 0.000 1.114 97 A CA -0.223 51.843 52.037 0.049 0.000 0.871 97 A CB 0.683 19.691 19.000 0.013 0.000 1.201 97 A HN 0.698 nan 8.150 nan 0.000 0.506 98 E N -1.457 118.773 120.200 0.050 0.000 2.390 98 E HA 0.557 4.908 4.350 0.001 0.000 0.280 98 E C -2.189 174.473 176.600 0.102 0.000 0.992 98 E CA -0.557 55.931 56.400 0.147 0.000 0.790 98 E CB 2.152 31.991 29.700 0.233 0.000 1.248 98 E HN 0.440 nan 8.360 nan 0.000 0.447 99 V N 3.310 123.346 119.914 0.203 0.000 2.531 99 V HA 0.429 4.550 4.120 0.001 0.000 0.301 99 V C -1.234 175.029 176.094 0.281 0.000 1.034 99 V CA -0.574 61.859 62.300 0.221 0.000 0.865 99 V CB 1.365 33.290 31.823 0.170 0.000 0.995 99 V HN 0.624 nan 8.190 nan 0.000 0.424 100 Y N 3.958 124.280 120.300 0.038 0.000 2.420 100 Y HA 0.653 5.204 4.550 0.001 0.000 0.334 100 Y C -0.583 175.439 175.900 0.203 0.000 1.094 100 Y CA -0.793 57.353 58.100 0.076 0.000 1.126 100 Y CB 2.256 40.643 38.460 -0.121 0.000 1.217 100 Y HN 0.593 nan 8.280 nan 0.000 0.462 101 F N 2.907 122.961 119.950 0.173 0.000 2.659 101 F HA 0.681 5.209 4.527 0.002 0.000 0.342 101 F C -0.605 175.297 175.800 0.169 0.000 1.168 101 F CA -1.601 56.482 58.000 0.138 0.000 1.003 101 F CB 0.287 39.350 39.000 0.105 0.000 1.267 101 F HN 0.518 nan 8.300 nan 0.000 0.463 102 A N 6.272 129.151 122.820 0.098 0.000 2.440 102 A HA 0.504 4.825 4.320 0.001 0.000 0.251 102 A C 0.141 177.575 177.584 -0.251 0.000 1.089 102 A CA -0.058 51.986 52.037 0.012 0.000 0.779 102 A CB 0.349 19.465 19.000 0.193 0.000 1.022 102 A HN 0.951 nan 8.150 nan 0.000 0.492 103 L N 0.760 121.888 121.223 -0.157 0.000 2.685 103 L HA 0.367 4.708 4.340 0.001 0.000 0.235 103 L C 0.770 177.624 176.870 -0.027 0.000 1.070 103 L CA 0.433 55.179 54.840 -0.157 0.000 0.888 103 L CB 0.211 42.220 42.059 -0.082 0.000 1.203 103 L HN 0.741 nan 8.230 nan 0.000 0.499 104 K N -0.237 120.185 120.400 0.036 0.000 2.562 104 K HA 0.508 4.829 4.320 0.001 0.000 0.267 104 K C -0.490 176.235 176.600 0.208 0.000 0.938 104 K CA 0.131 56.467 56.287 0.081 0.000 0.840 104 K CB 2.151 34.679 32.500 0.046 0.000 1.390 104 K HN 0.030 nan 8.250 nan 0.000 0.428 105 G N 2.501 111.403 108.800 0.170 0.000 2.681 105 G HA2 -0.191 3.770 3.960 0.001 0.000 0.220 105 G HA3 -0.191 3.770 3.960 0.001 0.000 0.220 105 G C -1.392 173.599 174.900 0.151 0.000 1.353 105 G CA -0.210 45.007 45.100 0.194 0.000 0.872 105 G HN 0.608 nan 8.290 nan 0.000 0.557 106 K N -0.189 120.176 120.400 -0.058 0.000 2.464 106 K HA 0.693 5.013 4.320 0.001 0.000 0.253 106 K C 0.300 176.384 176.600 -0.860 0.000 0.933 106 K CA 0.028 56.118 56.287 -0.328 0.000 0.801 106 K CB 1.556 33.937 32.500 -0.199 0.000 1.271 106 K HN 1.856 nan 8.250 nan 0.000 0.430 107 G N 0.744 108.892 108.800 -1.086 0.000 2.510 107 G HA2 0.638 4.599 3.960 0.001 0.000 0.277 107 G HA3 0.638 4.599 3.960 0.001 0.000 0.277 107 G C -1.067 173.476 174.900 -0.595 0.000 1.223 107 G CA -0.213 44.206 45.100 -1.136 0.000 0.887 107 G HN 0.829 nan 8.290 nan 0.000 0.485 108 G N -1.171 107.387 108.800 -0.403 0.000 2.576 108 G HA2 0.603 4.564 3.960 0.001 0.000 0.290 108 G HA3 0.603 4.564 3.960 0.001 0.000 0.290 108 G C -1.516 173.154 174.900 -0.383 0.000 1.442 108 G CA -0.308 44.504 45.100 -0.481 0.000 0.792 108 G HN 0.812 nan 8.290 nan 0.000 0.491 109 M N 0.902 120.122 119.600 -0.633 0.000 2.321 109 M HA 0.709 5.189 4.480 0.001 0.000 0.315 109 M C -1.676 174.417 176.300 -0.345 0.000 1.052 109 M CA -1.040 54.004 55.300 -0.427 0.000 0.936 109 M CB 1.958 34.261 32.600 -0.497 0.000 1.639 109 M HN 0.501 nan 8.290 nan 0.000 0.433 110 L N 5.859 126.999 121.223 -0.139 0.000 2.296 110 L HA 0.680 5.020 4.340 0.001 0.000 0.286 110 L C -1.922 174.939 176.870 -0.015 0.000 1.023 110 L CA -0.219 54.618 54.840 -0.006 0.000 0.812 110 L CB 1.363 43.362 42.059 -0.101 0.000 1.223 110 L HN 0.711 nan 8.230 nan 0.000 0.421 111 L N 4.761 126.056 121.223 0.119 0.000 2.354 111 L HA 0.779 5.120 4.340 0.001 0.000 0.264 111 L C -0.694 176.479 176.870 0.506 0.000 1.008 111 L CA -0.331 54.671 54.840 0.271 0.000 0.819 111 L CB 2.086 44.179 42.059 0.056 0.000 1.339 111 L HN 0.758 nan 8.230 nan 0.000 0.420 112 Q N -0.921 119.218 119.800 0.566 0.000 2.435 112 Q HA 0.685 5.026 4.340 0.001 0.000 0.282 112 Q C -1.157 174.889 176.000 0.077 0.000 1.020 112 Q CA -0.995 55.031 55.803 0.371 0.000 0.820 112 Q CB 1.936 30.801 28.738 0.213 0.000 1.436 112 Q HN 0.621 nan 8.270 nan 0.000 0.395 113 T N -2.196 112.203 114.554 -0.259 0.000 2.847 113 T HA 0.386 4.737 4.350 0.001 0.000 0.279 113 T C -1.915 172.742 174.700 -0.071 0.000 0.984 113 T CA -1.591 60.265 62.100 -0.406 0.000 0.988 113 T CB 0.773 69.275 68.868 -0.609 0.000 1.040 113 T HN 0.450 nan 8.240 nan 0.000 0.528 114 P HA -0.060 nan 4.420 nan 0.000 0.218 114 P C 0.917 178.164 177.300 -0.089 0.000 1.146 114 P CA 0.964 64.007 63.100 -0.095 0.000 0.813 114 P CB 0.015 31.591 31.700 -0.206 0.000 0.778 115 E N -1.968 118.164 120.200 -0.113 0.000 2.481 115 E HA 0.182 4.533 4.350 0.001 0.000 0.195 115 E C 1.510 178.074 176.600 -0.059 0.000 1.047 115 E CA 0.815 57.161 56.400 -0.091 0.000 0.867 115 E CB -0.682 28.956 29.700 -0.104 0.000 0.858 115 E HN 0.189 nan 8.360 nan 0.000 0.513 116 G N 0.826 109.598 108.800 -0.048 0.000 2.179 116 G HA2 -0.310 3.651 3.960 0.001 0.000 0.220 116 G HA3 -0.310 3.651 3.960 0.001 0.000 0.220 116 G C 0.037 174.950 174.900 0.022 0.000 0.990 116 G CA 0.001 45.096 45.100 -0.008 0.000 0.646 116 G HN 0.302 nan 8.290 nan 0.000 0.517 117 E N 0.974 121.167 120.200 -0.013 0.000 2.324 117 E HA 0.550 4.901 4.350 0.001 0.000 0.271 117 E C 0.628 177.331 176.600 0.171 0.000 1.028 117 E CA 0.346 56.775 56.400 0.048 0.000 0.890 117 E CB 0.468 30.167 29.700 -0.002 0.000 1.004 117 E HN 0.698 nan 8.360 nan 0.000 0.431 118 A N 5.178 128.135 122.820 0.227 0.000 2.330 118 A HA 0.749 5.070 4.320 0.001 0.000 0.329 118 A C -0.697 177.067 177.584 0.299 0.000 1.135 118 A CA -0.780 51.443 52.037 0.310 0.000 0.817 118 A CB 1.236 20.381 19.000 0.240 0.000 1.269 118 A HN 0.603 nan 8.150 nan 0.000 0.469 119 R N -0.248 120.412 120.500 0.267 0.000 2.651 119 R HA 0.475 4.816 4.340 0.001 0.000 0.278 119 R C -2.237 174.147 176.300 0.140 0.000 1.010 119 R CA -0.379 55.803 56.100 0.138 0.000 0.896 119 R CB 1.808 32.081 30.300 -0.045 0.000 1.211 119 R HN 0.684 nan 8.270 nan 0.000 0.456 120 F N 2.673 122.602 119.950 -0.035 0.000 2.507 120 F HA 0.513 5.040 4.527 0.001 0.000 0.328 120 F C -1.142 174.610 175.800 -0.081 0.000 1.136 120 F CA -1.015 56.947 58.000 -0.063 0.000 0.930 120 F CB 0.955 39.931 39.000 -0.040 0.000 1.166 120 F HN 0.341 nan 8.300 nan 0.000 0.436 121 I N 5.348 125.471 120.570 -0.745 0.000 2.389 121 I HA 0.257 4.428 4.170 0.001 0.000 0.288 121 I C -0.119 175.550 176.117 -0.747 0.000 0.999 121 I CA -0.553 60.415 61.300 -0.554 0.000 1.129 121 I CB 1.602 39.384 38.000 -0.363 0.000 1.288 121 I HN 0.529 nan 8.210 nan 0.000 0.444 122 E N 6.416 126.327 120.200 -0.481 0.000 2.398 122 E HA 0.400 4.751 4.350 0.001 0.000 0.263 122 E C -0.783 175.676 176.600 -0.234 0.000 1.046 122 E CA 0.045 56.242 56.400 -0.339 0.000 0.908 122 E CB 0.787 30.416 29.700 -0.118 0.000 0.963 122 E HN 0.450 nan 8.360 nan 0.000 0.431 123 M N 2.140 121.621 119.600 -0.198 0.000 2.393 123 M HA 0.268 4.748 4.480 0.001 0.000 0.299 123 M C -0.659 175.629 176.300 -0.020 0.000 1.103 123 M CA -0.462 54.806 55.300 -0.052 0.000 0.910 123 M CB 2.211 34.871 32.600 0.099 0.000 1.659 123 M HN 0.492 nan 8.290 nan 0.000 0.445 124 E N 1.586 121.820 120.200 0.057 0.000 2.456 124 E HA 0.683 5.034 4.350 0.001 0.000 0.276 124 E C -2.982 173.676 176.600 0.097 0.000 0.981 124 E CA -2.428 54.010 56.400 0.064 0.000 0.814 124 E CB 1.375 31.081 29.700 0.011 0.000 1.382 124 E HN 0.174 nan 8.360 nan 0.000 0.459 125 P HA 0.055 nan 4.420 nan 0.000 0.261 125 P C 0.473 177.782 177.300 0.015 0.000 1.183 125 P CA 1.979 65.088 63.100 0.014 0.000 0.761 125 P CB 0.485 32.181 31.700 -0.005 0.000 0.785 126 G N 1.805 110.601 108.800 -0.007 0.000 2.232 126 G HA2 -0.204 3.756 3.960 0.001 0.000 0.226 126 G HA3 -0.204 3.756 3.960 0.001 0.000 0.226 126 G C 0.333 175.408 174.900 0.292 0.000 0.996 126 G CA -0.153 45.050 45.100 0.173 0.000 0.626 126 G HN 0.563 nan 8.290 nan 0.000 0.509 127 T N 1.772 116.443 114.554 0.194 0.000 2.870 127 T HA 0.541 4.892 4.350 0.001 0.000 0.300 127 T C 0.481 175.358 174.700 0.295 0.000 0.989 127 T CA 0.441 62.651 62.100 0.184 0.000 1.139 127 T CB 1.113 70.041 68.868 0.101 0.000 0.920 127 T HN 0.329 nan 8.240 nan 0.000 0.537 128 I N 3.393 124.091 120.570 0.215 0.000 2.378 128 I HA 0.414 4.585 4.170 0.001 0.000 0.291 128 I C -0.449 175.729 176.117 0.102 0.000 0.992 128 I CA -0.950 60.467 61.300 0.195 0.000 1.154 128 I CB 1.779 39.814 38.000 0.058 0.000 1.315 128 I HN 0.257 nan 8.210 nan 0.000 0.448 129 V N 6.448 126.423 119.914 0.101 0.000 2.448 129 V HA 0.240 4.361 4.120 0.001 0.000 0.295 129 V C -0.886 175.234 176.094 0.044 0.000 1.025 129 V CA -0.787 61.515 62.300 0.004 0.000 0.859 129 V CB 1.701 33.438 31.823 -0.143 0.000 0.988 129 V HN 0.488 nan 8.190 nan 0.000 0.431 130 Y N 5.128 125.365 120.300 -0.104 0.000 2.367 130 Y HA 0.578 5.129 4.550 0.001 0.000 0.342 130 Y C -0.247 175.554 175.900 -0.166 0.000 0.979 130 Y CA -0.683 57.362 58.100 -0.091 0.000 1.161 130 Y CB 1.404 39.816 38.460 -0.079 0.000 1.155 130 Y HN 0.393 nan 8.280 nan 0.000 0.503 131 V N 10.216 129.739 119.914 -0.651 0.000 2.334 131 V HA 0.302 4.422 4.120 0.001 0.000 0.267 131 V C -2.102 173.508 176.094 -0.807 0.000 1.040 131 V CA -1.928 59.987 62.300 -0.641 0.000 0.866 131 V CB 0.461 31.976 31.823 -0.513 0.000 1.019 131 V HN 0.723 nan 8.190 nan 0.000 0.468 132 P HA 0.265 nan 4.420 nan 0.000 0.272 132 P C -2.635 174.737 177.300 0.120 0.000 1.240 132 P CA -1.551 61.333 63.100 -0.360 0.000 0.791 132 P CB -0.134 31.573 31.700 0.012 0.000 0.978 133 P HA -0.030 nan 4.420 nan 0.000 0.268 133 P C -0.469 177.023 177.300 0.321 0.000 1.208 133 P CA 0.700 63.883 63.100 0.139 0.000 0.777 133 P CB -0.148 31.597 31.700 0.076 0.000 0.875 134 Y N -3.245 117.184 120.300 0.215 0.000 4.779 134 Y HA -0.210 4.341 4.550 0.001 0.000 0.284 134 Y C 0.025 176.007 175.900 0.137 0.000 0.973 134 Y CA 0.878 59.047 58.100 0.115 0.000 1.792 134 Y CB -2.635 35.805 38.460 -0.032 0.000 1.120 134 Y HN 0.382 nan 8.280 nan 0.000 0.450 135 W N 1.147 122.563 121.300 0.194 0.000 2.390 135 W HA 0.715 5.375 4.660 0.001 0.000 0.312 135 W C 0.385 176.869 176.519 -0.059 0.000 1.123 135 W CA -0.328 57.079 57.345 0.103 0.000 1.202 135 W CB 0.845 30.318 29.460 0.021 0.000 1.251 135 W HN 0.156 nan 8.180 nan 0.000 0.511 136 A N 2.975 125.720 122.820 -0.125 0.000 2.304 136 A HA 0.706 5.027 4.320 0.001 0.000 0.271 136 A C -0.905 176.629 177.584 -0.084 0.000 1.091 136 A CA -0.217 51.417 52.037 -0.672 0.000 0.812 136 A CB 0.163 18.177 19.000 -1.642 0.000 1.056 136 A HN 0.808 nan 8.150 nan 0.000 0.489 137 H N -1.114 117.834 119.070 -0.203 0.000 2.974 137 H HA 0.783 5.339 4.556 0.001 0.000 0.366 137 H C -0.781 174.481 175.328 -0.110 0.000 1.155 137 H CA -0.860 55.107 56.048 -0.135 0.000 1.186 137 H CB 1.147 30.709 29.762 -0.333 0.000 1.799 137 H HN 0.759 nan 8.280 nan 0.000 0.541 138 R N 2.119 122.512 120.500 -0.178 0.000 2.621 138 R HA 0.516 4.857 4.340 0.001 0.000 0.284 138 R C -1.429 174.760 176.300 -0.185 0.000 0.998 138 R CA -0.619 55.334 56.100 -0.245 0.000 0.895 138 R CB 2.348 32.270 30.300 -0.630 0.000 1.195 138 R HN 0.795 nan 8.270 nan 0.000 0.450 139 T N 4.525 119.037 114.554 -0.071 0.000 2.867 139 T HA 0.538 4.889 4.350 0.001 0.000 0.282 139 T C -0.543 174.237 174.700 0.133 0.000 1.000 139 T CA -0.304 61.794 62.100 -0.003 0.000 1.042 139 T CB 0.808 69.696 68.868 0.033 0.000 0.973 139 T HN 0.375 nan 8.240 nan 0.000 0.465 140 I N 3.283 123.959 120.570 0.176 0.000 2.608 140 I HA 0.382 4.553 4.170 0.001 0.000 0.295 140 I C -0.146 176.038 176.117 0.112 0.000 1.049 140 I CA -0.819 60.600 61.300 0.197 0.000 1.063 140 I CB 1.926 40.036 38.000 0.183 0.000 1.248 140 I HN 0.395 nan 8.210 nan 0.000 0.424 141 N N 2.726 121.521 118.700 0.158 0.000 2.457 141 N HA 0.244 4.985 4.740 0.001 0.000 0.250 141 N C 0.333 175.673 175.510 -0.283 0.000 0.982 141 N CA -0.240 52.806 53.050 -0.007 0.000 0.941 141 N CB 1.107 39.740 38.487 0.242 0.000 1.120 141 N HN 0.744 nan 8.380 nan 0.000 0.505 142 T N -0.202 113.998 114.554 -0.589 0.000 3.145 142 T HA 0.372 4.722 4.350 0.001 0.000 0.255 142 T C 0.815 175.198 174.700 -0.529 0.000 1.039 142 T CA -0.383 61.059 62.100 -1.097 0.000 0.928 142 T CB 0.078 68.391 68.868 -0.924 0.000 1.029 142 T HN 0.325 nan 8.240 nan 0.000 0.554 143 G N 1.066 109.709 108.800 -0.263 0.000 2.938 143 G HA2 0.493 4.454 3.960 0.001 0.000 0.258 143 G HA3 0.493 4.454 3.960 0.001 0.000 0.258 143 G C -0.071 174.823 174.900 -0.010 0.000 1.356 143 G CA -0.206 44.831 45.100 -0.105 0.000 1.052 143 G HN 0.256 nan 8.290 nan 0.000 0.550 144 D N -1.379 119.026 120.400 0.007 0.000 2.398 144 D HA 0.137 4.777 4.640 0.001 0.000 0.210 144 D C 0.314 176.633 176.300 0.033 0.000 1.094 144 D CA 0.274 54.287 54.000 0.022 0.000 0.839 144 D CB 0.543 41.356 40.800 0.021 0.000 0.963 144 D HN 0.014 nan 8.370 nan 0.000 0.506 145 K N 0.776 121.199 120.400 0.039 0.000 2.350 145 K HA 0.490 4.811 4.320 0.001 0.000 0.241 145 K C -2.784 173.862 176.600 0.076 0.000 0.994 145 K CA -2.214 54.107 56.287 0.057 0.000 0.839 145 K CB 1.343 33.872 32.500 0.049 0.000 1.244 145 K HN -0.148 nan 8.250 nan 0.000 0.443 146 P HA 0.001 nan 4.420 nan 0.000 0.265 146 P C -0.724 176.647 177.300 0.118 0.000 1.193 146 P CA 0.064 63.166 63.100 0.003 0.000 0.765 146 P CB 0.168 31.794 31.700 -0.123 0.000 0.823 147 F N 5.239 125.168 119.950 -0.035 0.000 2.361 147 F HA 0.481 5.009 4.527 0.001 0.000 0.364 147 F C -0.682 175.135 175.800 0.029 0.000 1.120 147 F CA -1.337 56.690 58.000 0.045 0.000 1.102 147 F CB -0.068 39.002 39.000 0.117 0.000 1.183 147 F HN 0.127 nan 8.300 nan 0.000 0.476 148 I N 8.058 128.528 120.570 -0.167 0.000 2.441 148 I HA 0.473 4.643 4.170 0.001 0.000 0.295 148 I C -0.982 174.936 176.117 -0.331 0.000 0.994 148 I CA -0.833 60.267 61.300 -0.334 0.000 1.144 148 I CB 1.499 39.398 38.000 -0.169 0.000 1.314 148 I HN 0.522 nan 8.210 nan 0.000 0.445 149 F N 5.060 124.800 119.950 -0.350 0.000 2.668 149 F HA 0.730 5.257 4.527 0.001 0.000 0.309 149 F C -1.824 173.895 175.800 -0.134 0.000 1.117 149 F CA -1.331 56.510 58.000 -0.266 0.000 0.951 149 F CB 1.135 39.946 39.000 -0.315 0.000 1.323 149 F HN 0.230 nan 8.300 nan 0.000 0.451 150 L N 2.555 123.902 121.223 0.205 0.000 2.317 150 L HA 0.947 5.288 4.340 0.001 0.000 0.281 150 L C -0.847 176.118 176.870 0.158 0.000 1.024 150 L CA -0.683 54.258 54.840 0.168 0.000 0.810 150 L CB 1.351 43.521 42.059 0.185 0.000 1.240 150 L HN 1.071 nan 8.230 nan 0.000 0.427 151 A N 5.174 128.042 122.820 0.081 0.000 2.386 151 A HA 0.847 5.167 4.320 0.001 0.000 0.311 151 A C -1.688 176.038 177.584 0.236 0.000 1.068 151 A CA -0.482 51.491 52.037 -0.106 0.000 0.743 151 A CB 1.186 19.893 19.000 -0.488 0.000 1.258 151 A HN 0.598 nan 8.150 nan 0.000 0.429 152 L N 2.517 123.886 121.223 0.243 0.000 2.381 152 L HA 0.708 5.048 4.340 0.001 0.000 0.274 152 L C -0.827 176.233 176.870 0.317 0.000 0.988 152 L CA -0.245 54.741 54.840 0.244 0.000 0.824 152 L CB 1.450 43.583 42.059 0.123 0.000 1.263 152 L HN 0.756 nan 8.230 nan 0.000 0.410 153 Y N 1.193 121.550 120.300 0.094 0.000 2.571 153 Y HA 0.778 5.329 4.550 0.001 0.000 0.341 153 Y C -2.931 172.969 175.900 0.001 0.000 1.076 153 Y CA -3.201 54.922 58.100 0.038 0.000 1.029 153 Y CB 1.020 39.521 38.460 0.068 0.000 1.308 153 Y HN 0.317 nan 8.280 nan 0.000 0.461 154 P HA 0.073 nan 4.420 nan 0.000 0.265 154 P C 0.270 177.537 177.300 -0.055 0.000 1.193 154 P CA 0.711 63.777 63.100 -0.056 0.000 0.765 154 P CB 1.122 32.785 31.700 -0.062 0.000 0.823 155 A N 3.348 126.130 122.820 -0.063 0.000 2.178 155 A HA -0.155 4.166 4.320 0.001 0.000 0.218 155 A C 1.268 178.862 177.584 0.018 0.000 1.157 155 A CA 1.731 53.749 52.037 -0.032 0.000 0.689 155 A CB -0.848 18.138 19.000 -0.024 0.000 0.787 155 A HN 0.626 nan 8.150 nan 0.000 0.465 156 D N -1.715 118.686 120.400 0.003 0.000 2.440 156 D HA 0.405 5.046 4.640 0.001 0.000 0.216 156 D C 1.201 177.497 176.300 -0.008 0.000 1.150 156 D CA 0.569 54.575 54.000 0.010 0.000 0.832 156 D CB -0.282 40.521 40.800 0.005 0.000 0.992 156 D HN 0.186 nan 8.370 nan 0.000 0.502 157 A N 0.837 123.634 122.820 -0.038 0.000 1.930 157 A HA 0.403 4.724 4.320 0.001 0.000 0.217 157 A C 1.675 179.235 177.584 -0.040 0.000 1.175 157 A CA 1.215 53.177 52.037 -0.125 0.000 0.627 157 A CB -1.133 17.644 19.000 -0.372 0.000 0.815 157 A HN 0.742 nan 8.150 nan 0.000 0.443 158 G N -1.875 106.905 108.800 -0.033 0.000 2.804 158 G HA2 -0.082 3.879 3.960 0.001 0.000 0.230 158 G HA3 -0.082 3.879 3.960 0.001 0.000 0.230 158 G C -0.546 174.221 174.900 -0.222 0.000 1.386 158 G CA 0.147 45.242 45.100 -0.007 0.000 0.875 158 G HN 1.098 nan 8.290 nan 0.000 0.557 159 H N -0.477 118.627 119.070 0.056 0.000 2.679 159 H HA 0.603 5.160 4.556 0.001 0.000 0.360 159 H C -0.951 174.313 175.328 -0.106 0.000 1.105 159 H CA -0.275 55.699 56.048 -0.123 0.000 1.196 159 H CB 2.169 31.724 29.762 -0.346 0.000 1.636 159 H HN 0.576 nan 8.280 nan 0.000 0.531 160 D N 2.210 122.589 120.400 -0.035 0.000 2.438 160 D HA 0.144 4.785 4.640 0.001 0.000 0.257 160 D C -0.458 175.852 176.300 0.017 0.000 1.148 160 D CA -0.338 53.688 54.000 0.044 0.000 0.902 160 D CB 0.185 41.047 40.800 0.103 0.000 1.062 160 D HN 0.477 nan 8.370 nan 0.000 0.518 161 Y N 1.519 121.929 120.300 0.183 0.000 2.503 161 Y HA 0.208 4.758 4.550 0.001 0.000 0.278 161 Y C 2.369 178.353 175.900 0.141 0.000 1.111 161 Y CA 0.523 58.732 58.100 0.182 0.000 1.270 161 Y CB 0.071 38.622 38.460 0.151 0.000 1.063 161 Y HN 0.490 nan 8.280 nan 0.000 0.548 162 G N 0.251 109.195 108.800 0.240 0.000 2.631 162 G HA2 -0.343 3.618 3.960 0.001 0.000 0.219 162 G HA3 -0.343 3.618 3.960 0.001 0.000 0.219 162 G C 1.733 176.681 174.900 0.079 0.000 1.214 162 G CA 2.136 47.318 45.100 0.136 0.000 0.785 162 G HN 0.335 nan 8.290 nan 0.000 0.596 163 T N 1.304 115.900 114.554 0.070 0.000 2.665 163 T HA -0.134 4.216 4.350 0.001 0.000 0.268 163 T C 2.386 177.085 174.700 -0.002 0.000 1.035 163 T CA 1.409 63.526 62.100 0.029 0.000 1.151 163 T CB -0.206 68.690 68.868 0.046 0.000 0.862 163 T HN 0.287 nan 8.240 nan 0.000 0.438 164 I N 1.191 121.774 120.570 0.022 0.000 2.286 164 I HA -0.097 4.074 4.170 0.001 0.000 0.245 164 I C 2.939 178.973 176.117 -0.139 0.000 1.104 164 I CA 0.923 62.188 61.300 -0.059 0.000 1.397 164 I CB -0.474 37.532 38.000 0.009 0.000 1.072 164 I HN 0.201 nan 8.210 nan 0.000 0.417 165 A N 0.490 123.259 122.820 -0.084 0.000 2.019 165 A HA -0.249 4.071 4.320 0.001 0.000 0.219 165 A C 2.143 179.559 177.584 -0.279 0.000 1.164 165 A CA 2.060 53.917 52.037 -0.301 0.000 0.644 165 A CB -0.438 18.569 19.000 0.013 0.000 0.805 165 A HN 0.493 nan 8.150 nan 0.000 0.449 166 E N 0.141 120.256 120.200 -0.143 0.000 2.011 166 E HA -0.067 4.284 4.350 0.001 0.000 0.191 166 E C 1.678 178.202 176.600 -0.128 0.000 0.980 166 E CA 1.606 57.939 56.400 -0.113 0.000 0.814 166 E CB -0.174 29.489 29.700 -0.061 0.000 0.775 166 E HN 0.479 nan 8.360 nan 0.000 0.454 167 K N -0.138 120.195 120.400 -0.110 0.000 2.367 167 K HA 0.279 4.599 4.320 0.001 0.000 0.194 167 K C 0.639 177.178 176.600 -0.101 0.000 1.027 167 K CA 0.263 56.492 56.287 -0.095 0.000 1.075 167 K CB 0.789 33.246 32.500 -0.072 0.000 0.845 167 K HN 0.346 nan 8.250 nan 0.000 0.529 168 G N 1.543 110.262 108.800 -0.136 0.000 2.697 168 G HA2 -0.307 3.654 3.960 0.001 0.000 0.240 168 G HA3 -0.307 3.654 3.960 0.001 0.000 0.240 168 G C -0.500 174.384 174.900 -0.026 0.000 1.346 168 G CA -0.589 44.471 45.100 -0.066 0.000 0.887 168 G HN 0.143 nan 8.290 nan 0.000 0.569 169 F N 0.450 120.375 119.950 -0.042 0.000 2.403 169 F HA 0.504 5.033 4.527 0.002 0.000 0.326 169 F C 1.947 177.746 175.800 -0.002 0.000 1.081 169 F CA 0.408 58.400 58.000 -0.012 0.000 1.041 169 F CB 1.936 40.935 39.000 -0.001 0.000 1.234 169 F HN 0.652 nan 8.300 nan 0.000 0.503 170 S N -0.045 115.764 115.700 0.182 0.000 2.515 170 S HA 0.080 4.551 4.470 0.001 0.000 0.231 170 S C 0.279 174.951 174.600 0.120 0.000 0.987 170 S CA 0.483 58.750 58.200 0.111 0.000 0.936 170 S CB -0.280 62.970 63.200 0.085 0.000 0.766 170 S HN 0.383 nan 8.310 nan 0.000 0.528 171 K N 1.004 121.504 120.400 0.167 0.000 2.443 171 K HA 0.620 4.941 4.320 0.001 0.000 0.251 171 K C -0.533 176.116 176.600 0.080 0.000 0.972 171 K CA -0.782 55.567 56.287 0.104 0.000 0.833 171 K CB 2.153 34.709 32.500 0.094 0.000 1.317 171 K HN 0.395 nan 8.250 nan 0.000 0.441 172 I N -2.476 118.117 120.570 0.038 0.000 2.785 172 I HA 0.573 4.743 4.170 0.001 0.000 0.302 172 I C -0.754 175.363 176.117 0.001 0.000 1.069 172 I CA -1.221 60.099 61.300 0.033 0.000 1.045 172 I CB 2.209 40.242 38.000 0.054 0.000 1.236 172 I HN 0.057 nan 8.210 nan 0.000 0.429 173 V N 5.596 125.530 119.914 0.033 0.000 2.313 173 V HA 0.515 4.636 4.120 0.001 0.000 0.278 173 V C 0.245 176.441 176.094 0.171 0.000 1.017 173 V CA -0.425 61.897 62.300 0.037 0.000 0.823 173 V CB 0.975 32.817 31.823 0.032 0.000 1.010 173 V HN 0.677 nan 8.190 nan 0.000 0.443 174 V N 1.640 121.596 119.914 0.069 0.000 3.158 174 V HA 0.738 4.859 4.120 0.001 0.000 0.315 174 V C -0.517 175.517 176.094 -0.101 0.000 1.148 174 V CA -0.878 61.368 62.300 -0.089 0.000 1.042 174 V CB 2.256 34.034 31.823 -0.075 0.000 1.101 174 V HN 0.795 nan 8.190 nan 0.000 0.448 175 E N 0.338 120.332 120.200 -0.343 0.000 2.145 175 E HA 0.512 4.863 4.350 0.001 0.000 0.270 175 E C -1.085 175.462 176.600 -0.088 0.000 0.906 175 E CA -0.422 55.878 56.400 -0.166 0.000 0.761 175 E CB 1.410 30.926 29.700 -0.307 0.000 1.116 175 E HN 0.873 nan 8.360 nan 0.000 0.408 176 E N 4.696 124.885 120.200 -0.018 0.000 2.761 176 E HA 0.197 4.547 4.350 0.001 0.000 0.266 176 E C -0.590 176.014 176.600 0.005 0.000 1.097 176 E CA -0.464 55.927 56.400 -0.015 0.000 0.773 176 E CB 0.682 30.374 29.700 -0.013 0.000 1.453 176 E HN 0.602 nan 8.360 nan 0.000 0.388 177 N N 0.750 119.455 118.700 0.008 0.000 2.857 177 N HA -0.202 4.539 4.740 0.001 0.000 0.242 177 N C 0.186 175.715 175.510 0.031 0.000 0.983 177 N CA 1.828 54.888 53.050 0.016 0.000 0.934 177 N CB -0.555 37.938 38.487 0.010 0.000 1.115 177 N HN 0.704 nan 8.380 nan 0.000 0.593 178 G N -0.601 108.227 108.800 0.047 0.000 2.322 178 G HA2 0.378 4.339 3.960 0.001 0.000 0.295 178 G HA3 0.378 4.339 3.960 0.001 0.000 0.295 178 G C -1.689 173.274 174.900 0.105 0.000 1.369 178 G CA -0.877 44.264 45.100 0.068 0.000 0.821 178 G HN 0.055 nan 8.290 nan 0.000 0.536 179 K N 0.179 120.643 120.400 0.106 0.000 2.316 179 K HA 0.534 4.855 4.320 0.001 0.000 0.289 179 K C -0.501 176.109 176.600 0.017 0.000 1.070 179 K CA -0.252 56.110 56.287 0.125 0.000 0.928 179 K CB 1.541 34.059 32.500 0.030 0.000 1.039 179 K HN 0.261 nan 8.250 nan 0.000 0.480 180 V N 3.376 123.297 119.914 0.011 0.000 2.656 180 V HA 0.270 4.390 4.120 0.001 0.000 0.307 180 V C -0.444 175.583 176.094 -0.113 0.000 1.051 180 V CA -1.066 61.202 62.300 -0.055 0.000 0.893 180 V CB 2.082 33.892 31.823 -0.023 0.000 0.999 180 V HN 0.395 nan 8.190 nan 0.000 0.426 181 V N 5.534 125.350 119.914 -0.164 0.000 2.311 181 V HA 0.493 4.614 4.120 0.001 0.000 0.275 181 V C 0.007 176.058 176.094 -0.071 0.000 1.022 181 V CA -0.349 61.843 62.300 -0.180 0.000 0.830 181 V CB 1.344 33.004 31.823 -0.271 0.000 1.012 181 V HN 0.743 nan 8.190 nan 0.000 0.452 182 V N 2.442 122.333 119.914 -0.038 0.000 3.019 182 V HA 0.660 4.781 4.120 0.001 0.000 0.317 182 V C 0.029 176.130 176.094 0.012 0.000 1.094 182 V CA -1.347 60.949 62.300 -0.008 0.000 1.000 182 V CB 1.744 33.565 31.823 -0.004 0.000 1.060 182 V HN 0.680 nan 8.190 nan 0.000 0.443 183 K N 1.182 121.594 120.400 0.020 0.000 2.414 183 K HA 0.140 4.461 4.320 0.001 0.000 0.272 183 K C -0.579 176.041 176.600 0.033 0.000 0.993 183 K CA 0.034 56.339 56.287 0.031 0.000 0.964 183 K CB 0.256 32.772 32.500 0.026 0.000 0.925 183 K HN 0.883 nan 8.250 nan 0.000 0.487 184 D N 1.895 122.320 120.400 0.043 0.000 2.347 184 D HA 0.064 4.705 4.640 0.001 0.000 0.235 184 D C 0.351 176.667 176.300 0.027 0.000 1.149 184 D CA -0.237 53.789 54.000 0.042 0.000 0.850 184 D CB 0.515 41.351 40.800 0.060 0.000 1.061 184 D HN 0.331 nan 8.370 nan 0.000 0.487 185 N N 4.163 122.877 118.700 0.022 0.000 2.094 185 N HA -0.117 4.624 4.740 0.001 0.000 0.191 185 N C -1.087 174.428 175.510 0.007 0.000 1.023 185 N CA 1.146 54.205 53.050 0.015 0.000 0.857 185 N CB -0.870 37.626 38.487 0.015 0.000 1.013 185 N HN 0.527 nan 8.380 nan 0.000 0.426 186 P HA 0.084 nan 4.420 nan 0.000 0.257 186 P C 0.070 177.361 177.300 -0.014 0.000 1.281 186 P CA 0.334 63.428 63.100 -0.009 0.000 0.826 186 P CB 0.245 31.935 31.700 -0.016 0.000 1.237 187 K N 0.000 120.398 120.400 -0.003 0.000 2.780 187 K HA 0.000 4.321 4.320 0.001 0.000 0.191 187 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 187 K CB 0.000 32.510 32.500 0.016 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543