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 3mk3_1_a DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.064 123.764 118.700 -0.001 0.000 2.498 2 N HA 0.786 5.525 4.740 -0.001 0.000 0.287 2 N C -1.342 174.168 175.510 -0.001 0.000 1.097 2 N CA -0.682 52.368 53.050 -0.001 0.000 0.973 2 N CB 1.568 40.054 38.487 -0.001 0.000 1.153 2 N HN 0.631 nan 8.380 nan 0.000 0.472 3 I N 1.230 121.800 120.570 -0.001 0.000 2.689 3 I HA 0.355 4.525 4.170 -0.001 0.000 0.299 3 I C -0.625 175.491 176.117 -0.000 0.000 1.059 3 I CA -1.028 60.272 61.300 -0.001 0.000 1.055 3 I CB 2.107 40.106 38.000 -0.000 0.000 1.243 3 I HN 0.517 nan 8.210 nan 0.000 0.425 4 I N 5.586 126.156 120.570 -0.000 0.000 2.390 4 I HA 0.335 4.505 4.170 -0.001 0.000 0.283 4 I C -0.552 175.565 176.117 0.000 0.000 1.016 4 I CA -0.677 60.623 61.300 -0.000 0.000 1.151 4 I CB 0.975 38.975 38.000 -0.000 0.000 1.293 4 I HN 0.371 nan 8.210 nan 0.000 0.458 5 K N 5.649 126.049 120.400 0.000 0.000 2.274 5 K HA 0.751 5.071 4.320 -0.001 0.000 0.262 5 K C -0.453 176.147 176.600 0.001 0.000 0.961 5 K CA -0.514 55.773 56.287 0.001 0.000 0.833 5 K CB 2.771 35.272 32.500 0.001 0.000 1.102 5 K HN 0.633 nan 8.250 nan 0.000 0.436 6 A N 2.852 125.673 122.820 0.001 0.000 2.256 6 A HA 0.346 4.666 4.320 -0.001 0.000 0.318 6 A C -0.342 177.243 177.584 0.002 0.000 1.103 6 A CA -0.682 51.356 52.037 0.002 0.000 0.860 6 A CB 0.652 19.654 19.000 0.002 0.000 1.182 6 A HN 0.875 nan 8.150 nan 0.000 0.501 7 N N -0.721 117.980 118.700 0.002 0.000 2.404 7 N HA 0.366 5.106 4.740 -0.001 0.000 0.297 7 N C 0.657 176.168 175.510 0.002 0.000 1.163 7 N CA -0.062 52.989 53.050 0.002 0.000 0.864 7 N CB 1.959 40.447 38.487 0.001 0.000 1.247 7 N HN 0.475 nan 8.380 nan 0.000 0.510 8 V N -0.719 119.196 119.914 0.001 0.000 3.235 8 V HA 0.353 4.473 4.120 -0.001 0.000 0.259 8 V C 0.939 177.033 176.094 0.001 0.000 1.133 8 V CA 0.217 62.518 62.300 0.001 0.000 1.128 8 V CB -0.790 31.033 31.823 0.000 0.000 0.757 8 V HN 0.594 nan 8.190 nan 0.000 0.469 9 A N 0.729 123.550 122.820 0.002 0.000 2.450 9 A HA 0.757 5.077 4.320 -0.001 0.000 0.255 9 A C 0.436 178.022 177.584 0.003 0.000 1.096 9 A CA 0.513 52.551 52.037 0.002 0.000 0.778 9 A CB -0.041 18.959 19.000 0.002 0.000 1.031 9 A HN 1.734 nan 8.150 nan 0.000 0.494 10 A N 4.674 127.497 122.820 0.004 0.000 2.913 10 A HA 0.576 4.895 4.320 -0.001 0.000 0.284 10 A C -2.086 175.502 177.584 0.007 0.000 1.273 10 A CA -0.476 51.564 52.037 0.005 0.000 0.899 10 A CB 0.583 19.587 19.000 0.007 0.000 1.444 10 A HN 0.514 nan 8.150 nan 0.000 0.586 11 P HA -0.040 nan 4.420 nan 0.000 0.220 11 P C 0.253 177.558 177.300 0.008 0.000 1.152 11 P CA 1.091 64.195 63.100 0.006 0.000 0.812 11 P CB 0.262 31.965 31.700 0.005 0.000 0.792 12 D N 0.028 120.432 120.400 0.006 0.000 2.323 12 D HA 0.179 4.819 4.640 -0.001 0.000 0.239 12 D C 0.794 177.099 176.300 0.008 0.000 1.129 12 D CA 0.220 54.223 54.000 0.005 0.000 0.865 12 D CB -0.149 40.652 40.800 0.002 0.000 0.913 12 D HN 0.162 nan 8.370 nan 0.000 0.517 13 A N 0.284 123.113 122.820 0.014 0.000 2.293 13 A HA 0.730 5.050 4.320 -0.001 0.000 0.302 13 A C 0.581 178.187 177.584 0.036 0.000 1.119 13 A CA -0.509 51.542 52.037 0.023 0.000 0.823 13 A CB 0.617 19.631 19.000 0.024 0.000 1.097 13 A HN 0.200 nan 8.150 nan 0.000 0.491 14 R N 1.013 121.547 120.500 0.057 0.000 2.409 14 R HA 0.627 4.967 4.340 -0.001 0.000 0.313 14 R C -1.262 175.160 176.300 0.203 0.000 0.953 14 R CA -0.425 55.739 56.100 0.107 0.000 0.849 14 R CB 0.724 31.060 30.300 0.059 0.000 1.171 14 R HN 0.931 nan 8.270 nan 0.000 0.458 15 V N 1.258 121.271 119.914 0.165 0.000 2.628 15 V HA 0.873 4.993 4.120 -0.001 0.000 0.306 15 V C 0.220 176.288 176.094 -0.044 0.000 1.045 15 V CA -0.942 61.406 62.300 0.080 0.000 0.905 15 V CB 1.901 33.732 31.823 0.013 0.000 0.997 15 V HN 1.098 nan 8.190 nan 0.000 0.436 16 A N 5.499 128.161 122.820 -0.262 0.000 2.318 16 A HA 0.873 5.193 4.320 -0.001 0.000 0.324 16 A C -0.756 176.647 177.584 -0.301 0.000 1.170 16 A CA -0.506 51.231 52.037 -0.500 0.000 0.810 16 A CB 0.619 18.978 19.000 -1.069 0.000 1.198 16 A HN 0.760 nan 8.150 nan 0.000 0.484 17 I N 2.385 122.795 120.570 -0.265 0.000 2.354 17 I HA 0.353 4.522 4.170 -0.001 0.000 0.292 17 I C 0.193 176.144 176.117 -0.278 0.000 0.989 17 I CA -0.353 60.803 61.300 -0.241 0.000 1.188 17 I CB 2.243 40.106 38.000 -0.228 0.000 1.342 17 I HN 0.717 nan 8.210 nan 0.000 0.457 18 T N 4.984 119.388 114.554 -0.251 0.000 2.758 18 T HA 0.660 5.010 4.350 -0.001 0.000 0.285 18 T C -0.368 174.163 174.700 -0.282 0.000 0.981 18 T CA -0.579 61.374 62.100 -0.245 0.000 0.965 18 T CB 1.278 70.045 68.868 -0.168 0.000 0.927 18 T HN 0.294 nan 8.240 nan 0.000 0.448 19 I N 2.265 122.600 120.570 -0.392 0.000 2.530 19 I HA 0.582 4.752 4.170 -0.001 0.000 0.297 19 I C 0.351 176.375 176.117 -0.156 0.000 1.011 19 I CA -1.401 59.656 61.300 -0.404 0.000 1.107 19 I CB 1.982 39.458 38.000 -0.873 0.000 1.285 19 I HN 0.868 nan 8.210 nan 0.000 0.436 20 A N 5.873 128.679 122.820 -0.023 0.000 2.328 20 A HA 0.337 4.657 4.320 -0.001 0.000 0.284 20 A C 1.167 178.938 177.584 0.312 0.000 1.160 20 A CA -0.554 51.570 52.037 0.145 0.000 0.818 20 A CB 0.399 19.469 19.000 0.117 0.000 1.087 20 A HN 0.926 nan 8.150 nan 0.000 0.504 21 R N 2.444 123.203 120.500 0.432 0.000 2.153 21 R HA 0.003 4.343 4.340 -0.001 0.000 0.218 21 R C 0.164 176.685 176.300 0.368 0.000 1.072 21 R CA 0.252 56.624 56.100 0.454 0.000 0.990 21 R CB -0.212 30.257 30.300 0.282 0.000 0.889 21 R HN 0.465 nan 8.270 nan 0.000 0.452 22 F N 3.834 123.876 119.950 0.154 0.000 2.602 22 F HA 0.024 4.550 4.527 -0.000 0.000 0.385 22 F C 0.136 176.014 175.800 0.130 0.000 1.063 22 F CA 0.123 58.196 58.000 0.121 0.000 1.233 22 F CB -0.116 38.951 39.000 0.111 0.000 1.067 22 F HN 0.309 nan 8.300 nan 0.000 0.564 23 N N 2.536 121.592 118.700 0.594 0.000 2.829 23 N HA -0.282 4.457 4.740 -0.001 0.000 0.250 23 N C 1.418 177.087 175.510 0.266 0.000 1.090 23 N CA 1.205 54.418 53.050 0.272 0.000 0.781 23 N CB -1.331 37.172 38.487 0.027 0.000 1.124 23 N HN 0.859 nan 8.380 nan 0.000 0.559 24 Q N -0.726 119.254 119.800 0.299 0.000 2.234 24 Q HA -0.157 4.183 4.340 -0.001 0.000 0.206 24 Q C 1.795 177.932 176.000 0.228 0.000 0.980 24 Q CA 1.525 57.493 55.803 0.275 0.000 0.869 24 Q CB -0.533 28.355 28.738 0.251 0.000 0.912 24 Q HN 0.466 nan 8.270 nan 0.000 0.436 25 F N 0.893 120.909 119.950 0.109 0.000 2.147 25 F HA -0.219 4.308 4.527 -0.001 0.000 0.301 25 F C 1.588 177.428 175.800 0.067 0.000 1.084 25 F CA 1.673 59.719 58.000 0.077 0.000 1.268 25 F CB 0.034 39.074 39.000 0.066 0.000 1.009 25 F HN 0.115 nan 8.300 nan 0.000 0.486 26 I N -0.601 120.140 120.570 0.284 0.000 2.512 26 I HA -0.187 3.983 4.170 -0.001 0.000 0.247 26 I C 1.892 178.052 176.117 0.072 0.000 1.094 26 I CA 0.464 61.864 61.300 0.166 0.000 1.427 26 I CB -0.471 37.635 38.000 0.176 0.000 1.149 26 I HN -0.034 nan 8.210 nan 0.000 0.438 27 N N 1.138 119.898 118.700 0.100 0.000 2.258 27 N HA -0.205 4.534 4.740 -0.001 0.000 0.187 27 N C 1.258 176.806 175.510 0.063 0.000 1.012 27 N CA 1.280 54.370 53.050 0.067 0.000 0.870 27 N CB -0.462 38.089 38.487 0.106 0.000 0.977 27 N HN 0.341 nan 8.380 nan 0.000 0.434 28 D N 0.019 120.474 120.400 0.092 0.000 2.097 28 D HA -0.096 4.544 4.640 -0.001 0.000 0.195 28 D C 1.873 178.179 176.300 0.010 0.000 0.989 28 D CA 0.884 54.934 54.000 0.084 0.000 0.827 28 D CB -0.324 40.494 40.800 0.031 0.000 0.966 28 D HN 0.114 nan 8.370 nan 0.000 0.456 29 S N -0.344 115.337 115.700 -0.033 0.000 2.383 29 S HA -0.095 4.375 4.470 -0.001 0.000 0.227 29 S C 1.906 176.489 174.600 -0.029 0.000 1.026 29 S CA 0.217 58.394 58.200 -0.039 0.000 0.981 29 S CB -0.192 62.976 63.200 -0.052 0.000 0.818 29 S HN 0.028 nan 8.310 nan 0.000 0.472 30 L N 1.400 122.607 121.223 -0.027 0.000 2.043 30 L HA -0.058 4.281 4.340 -0.001 0.000 0.212 30 L C 2.217 179.051 176.870 -0.061 0.000 1.075 30 L CA 1.493 56.306 54.840 -0.044 0.000 0.752 30 L CB -1.060 40.967 42.059 -0.053 0.000 0.891 30 L HN 0.375 nan 8.230 nan 0.000 0.432 31 L N -0.504 120.681 121.223 -0.064 0.000 1.961 31 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 31 L C 2.180 179.022 176.870 -0.048 0.000 1.072 31 L CA 1.856 56.648 54.840 -0.081 0.000 0.749 31 L CB -1.225 40.786 42.059 -0.080 0.000 0.889 31 L HN 0.289 nan 8.230 nan 0.000 0.432 32 D N -0.123 120.263 120.400 -0.022 0.000 2.191 32 D HA -0.240 4.399 4.640 -0.001 0.000 0.190 32 D C 2.054 178.341 176.300 -0.022 0.000 1.007 32 D CA 1.691 55.682 54.000 -0.015 0.000 0.865 32 D CB -0.821 39.972 40.800 -0.013 0.000 0.929 32 D HN 0.563 nan 8.370 nan 0.000 0.447 33 G N 0.628 109.412 108.800 -0.027 0.000 2.459 33 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.217 33 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.217 33 G C 1.742 176.623 174.900 -0.030 0.000 1.183 33 G CA 1.866 46.951 45.100 -0.026 0.000 0.776 33 G HN 0.463 nan 8.290 nan 0.000 0.552 34 A N 0.280 123.074 122.820 -0.043 0.000 1.851 34 A HA -0.032 4.288 4.320 -0.001 0.000 0.216 34 A C 2.659 180.218 177.584 -0.042 0.000 1.195 34 A CA 2.634 54.641 52.037 -0.050 0.000 0.622 34 A CB -1.003 17.952 19.000 -0.075 0.000 0.831 34 A HN 0.438 nan 8.150 nan 0.000 0.444 35 V N 0.779 120.668 119.914 -0.043 0.000 2.231 35 V HA -0.370 3.750 4.120 -0.001 0.000 0.250 35 V C 2.335 178.418 176.094 -0.019 0.000 1.058 35 V CA 2.806 65.088 62.300 -0.030 0.000 1.022 35 V CB -1.319 30.490 31.823 -0.022 0.000 0.640 35 V HN 0.786 nan 8.190 nan 0.000 0.445 36 D N 0.424 120.815 120.400 -0.016 0.000 2.126 36 D HA -0.233 4.407 4.640 -0.001 0.000 0.190 36 D C 2.074 178.368 176.300 -0.011 0.000 1.001 36 D CA 1.971 55.965 54.000 -0.011 0.000 0.841 36 D CB -0.294 40.500 40.800 -0.010 0.000 0.949 36 D HN 0.416 nan 8.370 nan 0.000 0.446 37 A N 0.316 123.128 122.820 -0.015 0.000 1.859 37 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 37 A C 2.465 180.042 177.584 -0.011 0.000 1.209 37 A CA 1.943 53.973 52.037 -0.013 0.000 0.639 37 A CB -1.277 17.713 19.000 -0.017 0.000 0.835 37 A HN 0.424 nan 8.150 nan 0.000 0.450 38 L N -0.624 120.591 121.223 -0.015 0.000 1.963 38 L HA -0.288 4.051 4.340 -0.001 0.000 0.220 38 L C 3.149 180.016 176.870 -0.005 0.000 1.076 38 L CA 2.548 57.381 54.840 -0.011 0.000 0.772 38 L CB -1.236 40.814 42.059 -0.015 0.000 0.892 38 L HN 0.761 nan 8.230 nan 0.000 0.435 39 T N -1.888 112.664 114.554 -0.004 0.000 2.612 39 T HA -0.290 4.060 4.350 -0.001 0.000 0.259 39 T C 1.948 176.648 174.700 -0.001 0.000 1.065 39 T CA 1.345 63.445 62.100 -0.001 0.000 1.167 39 T CB -0.537 68.331 68.868 0.000 0.000 0.863 39 T HN 0.267 nan 8.240 nan 0.000 0.407 40 R N 0.376 120.875 120.500 -0.002 0.000 2.091 40 R HA -0.068 4.271 4.340 -0.001 0.000 0.238 40 R C 2.281 178.580 176.300 -0.001 0.000 1.136 40 R CA 1.673 57.772 56.100 -0.001 0.000 0.959 40 R CB -0.275 30.024 30.300 -0.002 0.000 0.856 40 R HN 0.457 nan 8.270 nan 0.000 0.437 41 I N -0.536 120.033 120.570 -0.002 0.000 2.499 41 I HA 0.052 4.222 4.170 -0.001 0.000 0.243 41 I C 2.262 178.378 176.117 -0.001 0.000 1.085 41 I CA 1.354 62.653 61.300 -0.002 0.000 1.422 41 I CB -1.292 36.707 38.000 -0.003 0.000 1.165 41 I HN 0.354 nan 8.210 nan 0.000 0.440 42 G N -0.384 108.415 108.800 -0.001 0.000 2.920 42 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.208 42 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.208 42 G C 0.834 175.735 174.900 0.002 0.000 1.159 42 G CA 0.135 45.236 45.100 0.000 0.000 0.784 42 G HN 0.375 nan 8.290 nan 0.000 0.535 43 Q N -1.605 118.196 119.800 0.002 0.000 2.452 43 Q HA -0.170 4.170 4.340 -0.001 0.000 0.248 43 Q C 0.491 176.494 176.000 0.005 0.000 0.874 43 Q CA 0.455 56.260 55.803 0.003 0.000 1.208 43 Q CB -2.180 26.560 28.738 0.003 0.000 1.569 43 Q HN 0.284 nan 8.270 nan 0.000 0.579 44 V N 1.332 121.249 119.914 0.005 0.000 2.585 44 V HA 0.057 4.177 4.120 -0.001 0.000 0.296 44 V C 0.917 177.017 176.094 0.010 0.000 1.035 44 V CA -0.017 62.288 62.300 0.009 0.000 1.084 44 V CB 1.091 32.919 31.823 0.010 0.000 0.953 44 V HN 0.035 nan 8.190 nan 0.000 0.483 45 K N 4.640 125.048 120.400 0.012 0.000 2.379 45 K HA 0.069 4.389 4.320 -0.001 0.000 0.284 45 K C 0.993 177.603 176.600 0.017 0.000 1.044 45 K CA -0.119 56.175 56.287 0.013 0.000 0.974 45 K CB 0.723 33.230 32.500 0.012 0.000 0.962 45 K HN 0.849 nan 8.250 nan 0.000 0.474 46 D N 2.329 122.738 120.400 0.015 0.000 2.338 46 D HA -0.116 4.524 4.640 -0.001 0.000 0.239 46 D C 0.143 176.457 176.300 0.024 0.000 1.095 46 D CA 0.280 54.290 54.000 0.018 0.000 0.888 46 D CB 0.170 40.978 40.800 0.014 0.000 0.899 46 D HN 0.589 nan 8.370 nan 0.000 0.525 47 D N -0.309 120.106 120.400 0.026 0.000 2.369 47 D HA -0.023 4.617 4.640 -0.001 0.000 0.211 47 D C 0.704 177.029 176.300 0.042 0.000 1.077 47 D CA -0.346 53.673 54.000 0.032 0.000 0.842 47 D CB -0.104 40.711 40.800 0.024 0.000 0.947 47 D HN -0.032 nan 8.370 nan 0.000 0.509 48 N N 0.650 119.377 118.700 0.044 0.000 2.299 48 N HA 0.171 4.910 4.740 -0.001 0.000 0.187 48 N C 0.439 176.006 175.510 0.095 0.000 1.099 48 N CA -0.021 53.068 53.050 0.064 0.000 0.867 48 N CB 1.436 39.951 38.487 0.047 0.000 0.974 48 N HN 0.314 nan 8.380 nan 0.000 0.477 49 I N 1.524 122.130 120.570 0.061 0.000 2.325 49 I HA 0.070 4.240 4.170 -0.001 0.000 0.291 49 I C 0.443 176.586 176.117 0.043 0.000 1.019 49 I CA -0.164 61.160 61.300 0.039 0.000 1.302 49 I CB 1.154 39.160 38.000 0.009 0.000 1.401 49 I HN -0.108 nan 8.210 nan 0.000 0.485 50 T N 4.542 119.108 114.554 0.020 0.000 2.841 50 T HA 0.655 5.004 4.350 -0.001 0.000 0.283 50 T C -0.811 173.826 174.700 -0.104 0.000 1.000 50 T CA -0.624 61.477 62.100 0.001 0.000 0.977 50 T CB 1.749 70.674 68.868 0.095 0.000 0.979 50 T HN 0.192 nan 8.240 nan 0.000 0.446 51 V N 4.309 124.178 119.914 -0.075 0.000 2.444 51 V HA 0.564 4.684 4.120 -0.001 0.000 0.294 51 V C -0.500 175.513 176.094 -0.136 0.000 1.022 51 V CA -0.702 61.506 62.300 -0.154 0.000 0.850 51 V CB 1.780 33.522 31.823 -0.135 0.000 0.992 51 V HN 0.905 nan 8.190 nan 0.000 0.426 52 V N 4.300 124.083 119.914 -0.218 0.000 2.350 52 V HA 0.387 4.507 4.120 -0.001 0.000 0.285 52 V C -0.876 175.128 176.094 -0.151 0.000 1.014 52 V CA -0.798 61.438 62.300 -0.107 0.000 0.831 52 V CB 1.370 33.142 31.823 -0.084 0.000 1.000 52 V HN 0.893 nan 8.190 nan 0.000 0.433 53 W N 5.085 126.378 121.300 -0.012 0.000 2.388 53 W HA 0.546 5.206 4.660 -0.000 0.000 0.308 53 W C 0.270 176.794 176.519 0.009 0.000 1.263 53 W CA -0.473 56.873 57.345 0.001 0.000 1.286 53 W CB 1.130 30.595 29.460 0.008 0.000 1.294 53 W HN 0.531 nan 8.180 nan 0.000 0.493 54 V N 3.164 123.192 119.914 0.190 0.000 2.713 54 V HA 0.525 4.645 4.120 -0.001 0.000 0.307 54 V C -1.511 174.701 176.094 0.196 0.000 1.052 54 V CA -2.345 60.047 62.300 0.154 0.000 0.967 54 V CB 1.615 33.489 31.823 0.084 0.000 1.019 54 V HN 0.307 nan 8.190 nan 0.000 0.459 55 P HA 0.052 nan 4.420 nan 0.000 0.210 55 P C 0.764 178.202 177.300 0.230 0.000 1.191 55 P CA 1.596 64.799 63.100 0.171 0.000 0.917 55 P CB -0.070 31.704 31.700 0.124 0.000 0.778 56 G N -1.812 107.127 108.800 0.232 0.000 2.488 56 G HA2 0.428 4.388 3.960 -0.001 0.000 0.318 56 G HA3 0.428 4.388 3.960 -0.001 0.000 0.318 56 G C 1.013 176.040 174.900 0.211 0.000 1.188 56 G CA 0.146 45.421 45.100 0.293 0.000 0.944 56 G HN 0.223 nan 8.290 nan 0.000 0.495 57 A N -0.335 122.592 122.820 0.178 0.000 2.014 57 A HA -0.022 4.298 4.320 -0.001 0.000 0.218 57 A C 1.890 179.544 177.584 0.116 0.000 1.163 57 A CA 1.310 53.401 52.037 0.091 0.000 0.652 57 A CB -0.600 18.416 19.000 0.026 0.000 0.808 57 A HN 0.753 nan 8.150 nan 0.000 0.449 58 Y N 1.502 121.825 120.300 0.039 0.000 2.403 58 Y HA -0.175 4.374 4.550 -0.001 0.000 0.291 58 Y C 1.948 177.868 175.900 0.033 0.000 1.143 58 Y CA 1.828 59.945 58.100 0.029 0.000 1.257 58 Y CB 0.127 38.617 38.460 0.049 0.000 0.984 58 Y HN 0.440 nan 8.280 nan 0.000 0.550 59 E N -0.142 120.090 120.200 0.052 0.000 2.299 59 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 59 E C 2.361 178.925 176.600 -0.060 0.000 0.998 59 E CA 0.491 56.877 56.400 -0.024 0.000 0.851 59 E CB -0.606 29.132 29.700 0.064 0.000 0.795 59 E HN 0.504 nan 8.360 nan 0.000 0.492 60 L N 1.050 122.247 121.223 -0.043 0.000 2.054 60 L HA -0.232 4.108 4.340 -0.001 0.000 0.220 60 L C -0.444 176.384 176.870 -0.070 0.000 1.081 60 L CA 2.038 56.843 54.840 -0.058 0.000 0.780 60 L CB -1.982 40.041 42.059 -0.061 0.000 0.893 60 L HN 0.147 nan 8.230 nan 0.000 0.438 61 P HA -0.221 nan 4.420 nan 0.000 0.208 61 P C 2.002 179.258 177.300 -0.073 0.000 1.195 61 P CA 1.256 64.306 63.100 -0.083 0.000 0.927 61 P CB -0.038 31.588 31.700 -0.124 0.000 0.778 62 L N -0.976 120.193 121.223 -0.089 0.000 2.030 62 L HA -0.343 3.997 4.340 -0.001 0.000 0.222 62 L C 2.242 179.091 176.870 -0.035 0.000 1.082 62 L CA 2.499 57.305 54.840 -0.057 0.000 0.785 62 L CB -1.172 40.853 42.059 -0.056 0.000 0.895 62 L HN -0.017 nan 8.230 nan 0.000 0.439 63 A N -0.593 122.205 122.820 -0.036 0.000 1.865 63 A HA -0.294 4.026 4.320 -0.001 0.000 0.217 63 A C 2.306 179.864 177.584 -0.042 0.000 1.191 63 A CA 2.844 54.862 52.037 -0.030 0.000 0.623 63 A CB -1.146 17.834 19.000 -0.033 0.000 0.826 63 A HN 0.640 nan 8.150 nan 0.000 0.444 64 T N -2.055 112.466 114.554 -0.055 0.000 2.951 64 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 64 T C 1.724 176.407 174.700 -0.028 0.000 1.073 64 T CA 1.594 63.659 62.100 -0.058 0.000 1.134 64 T CB -0.320 68.511 68.868 -0.062 0.000 0.884 64 T HN 0.637 nan 8.240 nan 0.000 0.479 65 E N 1.353 121.540 120.200 -0.022 0.000 2.038 65 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 65 E C 2.514 179.119 176.600 0.009 0.000 1.000 65 E CA 1.247 57.642 56.400 -0.008 0.000 0.803 65 E CB -0.628 29.062 29.700 -0.016 0.000 0.750 65 E HN 0.641 nan 8.360 nan 0.000 0.448 66 A N 1.378 124.203 122.820 0.009 0.000 1.892 66 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 66 A C 2.296 179.916 177.584 0.061 0.000 1.188 66 A CA 1.779 53.833 52.037 0.029 0.000 0.631 66 A CB -0.932 18.084 19.000 0.026 0.000 0.822 66 A HN 0.373 nan 8.150 nan 0.000 0.447 67 L N -1.177 120.081 121.223 0.058 0.000 2.083 67 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 67 L C 3.074 180.062 176.870 0.196 0.000 1.083 67 L CA 1.197 56.118 54.840 0.136 0.000 0.752 67 L CB -0.670 41.359 42.059 -0.051 0.000 0.899 67 L HN 0.487 nan 8.230 nan 0.000 0.433 68 A N -0.217 122.661 122.820 0.096 0.000 1.872 68 A HA -0.121 4.199 4.320 -0.001 0.000 0.214 68 A C 2.303 179.927 177.584 0.067 0.000 1.187 68 A CA 0.980 53.069 52.037 0.086 0.000 0.614 68 A CB -0.214 18.811 19.000 0.042 0.000 0.826 68 A HN 0.180 nan 8.150 nan 0.000 0.442 69 K N 0.455 120.883 120.400 0.048 0.000 2.152 69 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 69 K C 2.257 178.876 176.600 0.032 0.000 1.048 69 K CA 1.398 57.704 56.287 0.032 0.000 0.933 69 K CB -0.678 31.836 32.500 0.023 0.000 0.721 69 K HN 0.527 nan 8.250 nan 0.000 0.447 70 S N 0.060 115.791 115.700 0.052 0.000 2.420 70 S HA -0.156 4.314 4.470 -0.001 0.000 0.237 70 S C 1.671 176.268 174.600 -0.006 0.000 1.023 70 S CA 2.039 60.259 58.200 0.034 0.000 0.991 70 S CB -0.412 62.836 63.200 0.080 0.000 0.792 70 S HN 0.550 nan 8.310 nan 0.000 0.488 71 G N 0.077 108.884 108.800 0.012 0.000 2.220 71 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.269 71 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.269 71 G C 1.060 175.906 174.900 -0.090 0.000 0.977 71 G CA 1.247 46.335 45.100 -0.019 0.000 0.634 71 G HN 1.158 nan 8.290 nan 0.000 0.539 72 K N -1.053 119.224 120.400 -0.204 0.000 2.280 72 K HA 0.330 4.650 4.320 -0.001 0.000 0.202 72 K C 0.839 177.080 176.600 -0.597 0.000 1.047 72 K CA 1.589 57.592 56.287 -0.472 0.000 0.942 72 K CB -0.342 31.730 32.500 -0.714 0.000 0.739 72 K HN 0.757 nan 8.250 nan 0.000 0.457 73 Y N -0.503 119.792 120.300 -0.008 0.000 2.468 73 Y HA 0.331 4.881 4.550 -0.001 0.000 0.342 73 Y C 0.684 176.578 175.900 -0.009 0.000 1.021 73 Y CA -1.493 56.601 58.100 -0.010 0.000 1.079 73 Y CB 2.149 40.601 38.460 -0.013 0.000 1.226 73 Y HN 0.024 nan 8.280 nan 0.000 0.460 74 D N 1.178 121.665 120.400 0.145 0.000 2.333 74 D HA 0.298 4.937 4.640 -0.001 0.000 0.208 74 D C 0.026 176.366 176.300 0.066 0.000 0.984 74 D CA 0.763 54.809 54.000 0.076 0.000 0.873 74 D CB 0.542 41.373 40.800 0.051 0.000 0.935 74 D HN 0.540 nan 8.370 nan 0.000 0.521 75 A N -0.052 122.816 122.820 0.081 0.000 2.586 75 A HA 0.441 4.760 4.320 -0.001 0.000 0.296 75 A C -1.528 176.055 177.584 -0.002 0.000 1.040 75 A CA -0.623 51.435 52.037 0.034 0.000 0.701 75 A CB 1.142 20.153 19.000 0.018 0.000 1.277 75 A HN -0.109 nan 8.150 nan 0.000 0.413 76 V N 1.410 121.304 119.914 -0.032 0.000 2.448 76 V HA 0.550 4.670 4.120 -0.001 0.000 0.295 76 V C -0.239 175.809 176.094 -0.077 0.000 1.025 76 V CA -0.665 61.581 62.300 -0.090 0.000 0.859 76 V CB 1.653 33.416 31.823 -0.100 0.000 0.988 76 V HN 0.779 nan 8.190 nan 0.000 0.431 77 V N 4.038 123.889 119.914 -0.104 0.000 2.383 77 V HA 0.657 4.776 4.120 -0.001 0.000 0.275 77 V C 0.560 176.575 176.094 -0.132 0.000 1.036 77 V CA -0.387 61.854 62.300 -0.099 0.000 0.889 77 V CB 1.480 33.244 31.823 -0.099 0.000 0.985 77 V HN 0.983 nan 8.190 nan 0.000 0.459 78 A N 6.598 129.343 122.820 -0.124 0.000 2.253 78 A HA 0.763 5.083 4.320 -0.001 0.000 0.316 78 A C -0.892 176.567 177.584 -0.209 0.000 1.327 78 A CA -0.366 51.576 52.037 -0.157 0.000 0.917 78 A CB 0.155 19.081 19.000 -0.123 0.000 1.162 78 A HN 0.608 nan 8.150 nan 0.000 0.535 79 L N 2.380 123.477 121.223 -0.210 0.000 2.307 79 L HA 0.855 5.195 4.340 -0.001 0.000 0.284 79 L C 0.599 177.359 176.870 -0.184 0.000 1.023 79 L CA 0.177 54.892 54.840 -0.208 0.000 0.810 79 L CB 1.474 43.410 42.059 -0.206 0.000 1.231 79 L HN 0.913 nan 8.230 nan 0.000 0.423 80 G N 1.068 109.763 108.800 -0.174 0.000 2.547 80 G HA2 0.530 4.489 3.960 -0.001 0.000 0.291 80 G HA3 0.530 4.489 3.960 -0.001 0.000 0.291 80 G C -1.570 173.264 174.900 -0.110 0.000 1.471 80 G CA -0.443 44.586 45.100 -0.117 0.000 0.798 80 G HN 0.356 nan 8.290 nan 0.000 0.504 81 T N -0.062 114.452 114.554 -0.067 0.000 2.861 81 T HA 0.614 4.963 4.350 -0.001 0.000 0.287 81 T C -0.819 173.837 174.700 -0.073 0.000 1.003 81 T CA -0.348 61.720 62.100 -0.054 0.000 0.977 81 T CB 1.772 70.629 68.868 -0.018 0.000 0.996 81 T HN 0.659 nan 8.240 nan 0.000 0.448 82 V N 5.085 124.985 119.914 -0.023 0.000 2.398 82 V HA 0.457 4.577 4.120 -0.001 0.000 0.282 82 V C -0.353 175.849 176.094 0.180 0.000 1.014 82 V CA -0.728 61.580 62.300 0.013 0.000 0.838 82 V CB 1.021 32.819 31.823 -0.042 0.000 1.018 82 V HN 0.789 nan 8.190 nan 0.000 0.432 83 I N 3.851 124.487 120.570 0.110 0.000 2.385 83 I HA 0.476 4.646 4.170 -0.001 0.000 0.294 83 I C 0.720 176.907 176.117 0.117 0.000 0.988 83 I CA -0.578 60.780 61.300 0.097 0.000 1.265 83 I CB 1.347 39.349 38.000 0.004 0.000 1.388 83 I HN 0.564 nan 8.210 nan 0.000 0.480 84 R N 4.063 124.468 120.500 -0.158 0.000 2.489 84 R HA 0.334 4.674 4.340 -0.001 0.000 0.287 84 R C 0.164 176.381 176.300 -0.138 0.000 1.053 84 R CA 0.146 55.997 56.100 -0.416 0.000 1.036 84 R CB 0.641 30.384 30.300 -0.929 0.000 0.966 84 R HN 0.875 nan 8.270 nan 0.000 0.432 85 G N 1.394 110.180 108.800 -0.024 0.000 2.990 85 G HA2 0.318 4.278 3.960 -0.001 0.000 0.208 85 G HA3 0.318 4.278 3.960 -0.001 0.000 0.208 85 G C 0.564 175.462 174.900 -0.004 0.000 1.334 85 G CA -0.297 44.810 45.100 0.011 0.000 1.024 85 G HN 0.677 nan 8.290 nan 0.000 0.574 86 G N -1.152 107.658 108.800 0.017 0.000 2.484 86 G HA2 0.262 4.221 3.960 -0.001 0.000 0.218 86 G HA3 0.262 4.221 3.960 -0.001 0.000 0.218 86 G C 0.971 175.890 174.900 0.031 0.000 1.130 86 G CA 1.723 46.830 45.100 0.012 0.000 0.784 86 G HN 0.960 nan 8.290 nan 0.000 0.543 87 T N -3.809 110.784 114.554 0.065 0.000 2.919 87 T HA 0.632 4.982 4.350 -0.001 0.000 0.282 87 T C 1.052 175.828 174.700 0.128 0.000 1.020 87 T CA 0.083 62.240 62.100 0.095 0.000 0.994 87 T CB 1.919 70.856 68.868 0.115 0.000 1.180 87 T HN 0.193 nan 8.240 nan 0.000 0.566 88 A N -0.645 122.257 122.820 0.138 0.000 2.302 88 A HA 0.101 4.421 4.320 -0.001 0.000 0.219 88 A C 1.823 179.482 177.584 0.125 0.000 1.243 88 A CA 0.249 52.345 52.037 0.099 0.000 0.856 88 A CB -1.437 17.589 19.000 0.043 0.000 0.893 88 A HN 1.045 nan 8.150 nan 0.000 0.491 89 H N -0.671 118.488 119.070 0.148 0.000 2.353 89 H HA -0.245 4.311 4.556 -0.000 0.000 0.298 89 H C 1.753 177.148 175.328 0.112 0.000 1.103 89 H CA 2.250 58.399 56.048 0.169 0.000 1.293 89 H CB -0.259 29.581 29.762 0.130 0.000 1.372 89 H HN 0.615 nan 8.280 nan 0.000 0.501 90 F N 1.895 121.849 119.950 0.006 0.000 2.115 90 F HA -0.274 4.252 4.527 -0.001 0.000 0.300 90 F C 2.452 178.159 175.800 -0.155 0.000 1.092 90 F CA 2.218 60.178 58.000 -0.067 0.000 1.245 90 F CB -0.333 38.648 39.000 -0.032 0.000 0.995 90 F HN 0.161 nan 8.300 nan 0.000 0.481 91 E N -0.521 119.538 120.200 -0.235 0.000 2.058 91 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 91 E C 1.954 178.249 176.600 -0.509 0.000 0.997 91 E CA 2.128 58.247 56.400 -0.469 0.000 0.801 91 E CB -0.502 28.844 29.700 -0.590 0.000 0.746 91 E HN 0.636 nan 8.360 nan 0.000 0.450 92 Y N -1.148 119.040 120.300 -0.188 0.000 2.365 92 Y HA -0.016 4.534 4.550 -0.001 0.000 0.293 92 Y C 2.106 177.904 175.900 -0.169 0.000 1.119 92 Y CA 0.388 58.394 58.100 -0.156 0.000 1.203 92 Y CB -0.468 37.904 38.460 -0.147 0.000 1.026 92 Y HN -0.073 nan 8.280 nan 0.000 0.549 93 V N 0.061 119.860 119.914 -0.192 0.000 2.229 93 V HA -0.298 3.821 4.120 -0.001 0.000 0.243 93 V C 2.564 178.620 176.094 -0.063 0.000 1.042 93 V CA 1.968 64.197 62.300 -0.118 0.000 1.000 93 V CB -1.407 30.273 31.823 -0.239 0.000 0.637 93 V HN 0.395 nan 8.190 nan 0.000 0.446 94 A N 0.331 122.990 122.820 -0.268 0.000 1.978 94 A HA -0.080 4.240 4.320 -0.001 0.000 0.220 94 A C 2.296 179.819 177.584 -0.101 0.000 1.170 94 A CA 1.996 53.898 52.037 -0.225 0.000 0.636 94 A CB -1.145 17.550 19.000 -0.508 0.000 0.810 94 A HN 0.565 nan 8.150 nan 0.000 0.448 95 G N -0.462 108.267 108.800 -0.119 0.000 2.505 95 G HA2 0.085 4.044 3.960 -0.001 0.000 0.214 95 G HA3 0.085 4.044 3.960 -0.001 0.000 0.214 95 G C 1.537 176.453 174.900 0.026 0.000 1.237 95 G CA 0.959 46.033 45.100 -0.043 0.000 0.802 95 G HN 0.745 nan 8.290 nan 0.000 0.549 96 G N 0.553 109.413 108.800 0.101 0.000 2.564 96 G HA2 0.138 4.098 3.960 -0.001 0.000 0.216 96 G HA3 0.138 4.098 3.960 -0.001 0.000 0.216 96 G C 1.618 176.535 174.900 0.028 0.000 1.124 96 G CA 1.549 46.720 45.100 0.118 0.000 0.764 96 G HN 0.703 nan 8.290 nan 0.000 0.550 97 A N 0.191 123.046 122.820 0.057 0.000 1.920 97 A HA 0.255 4.575 4.320 -0.001 0.000 0.209 97 A C 2.522 180.189 177.584 0.138 0.000 1.229 97 A CA 1.531 53.604 52.037 0.060 0.000 0.671 97 A CB -0.694 18.355 19.000 0.080 0.000 0.886 97 A HN 0.372 nan 8.150 nan 0.000 0.461 98 S N 0.671 116.466 115.700 0.159 0.000 2.359 98 S HA -0.246 4.223 4.470 -0.001 0.000 0.224 98 S C 1.749 176.316 174.600 -0.055 0.000 1.035 98 S CA 2.171 60.386 58.200 0.026 0.000 1.018 98 S CB -0.659 62.405 63.200 -0.227 0.000 0.876 98 S HN 0.698 nan 8.310 nan 0.000 0.448 99 N N 0.331 119.006 118.700 -0.042 0.000 2.216 99 N HA 0.087 4.826 4.740 -0.001 0.000 0.183 99 N C 2.044 177.537 175.510 -0.028 0.000 1.017 99 N CA 0.749 53.773 53.050 -0.044 0.000 0.861 99 N CB -0.589 37.880 38.487 -0.030 0.000 0.986 99 N HN 0.496 nan 8.380 nan 0.000 0.428 100 G N 1.675 110.461 108.800 -0.024 0.000 2.514 100 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 100 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 100 G C 1.434 176.320 174.900 -0.022 0.000 1.198 100 G CA 0.657 45.732 45.100 -0.041 0.000 0.780 100 G HN 0.126 nan 8.290 nan 0.000 0.565 101 L N 0.702 121.931 121.223 0.010 0.000 2.017 101 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 101 L C 3.474 180.355 176.870 0.018 0.000 1.073 101 L CA 1.129 55.989 54.840 0.032 0.000 0.745 101 L CB -0.503 41.625 42.059 0.116 0.000 0.894 101 L HN 0.325 nan 8.230 nan 0.000 0.432 102 A N -0.895 121.925 122.820 -0.000 0.000 1.908 102 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 102 A C 2.543 180.115 177.584 -0.021 0.000 1.181 102 A CA 2.241 54.263 52.037 -0.026 0.000 0.627 102 A CB -0.795 18.164 19.000 -0.069 0.000 0.818 102 A HN 0.393 nan 8.150 nan 0.000 0.445 103 S N -0.736 114.951 115.700 -0.021 0.000 2.348 103 S HA -0.144 4.326 4.470 -0.001 0.000 0.221 103 S C 1.939 176.532 174.600 -0.013 0.000 1.033 103 S CA 1.664 59.852 58.200 -0.018 0.000 1.010 103 S CB -0.607 62.581 63.200 -0.020 0.000 0.891 103 S HN 0.321 nan 8.310 nan 0.000 0.442 104 V N 2.354 122.261 119.914 -0.012 0.000 2.278 104 V HA -0.265 3.855 4.120 -0.001 0.000 0.251 104 V C 2.846 178.939 176.094 -0.003 0.000 1.062 104 V CA 2.099 64.394 62.300 -0.008 0.000 1.038 104 V CB -1.425 30.392 31.823 -0.010 0.000 0.646 104 V HN 0.643 nan 8.190 nan 0.000 0.447 105 A N -0.833 121.986 122.820 -0.001 0.000 1.902 105 A HA -0.329 3.991 4.320 -0.001 0.000 0.217 105 A C 2.265 179.848 177.584 -0.001 0.000 1.181 105 A CA 2.222 54.261 52.037 0.002 0.000 0.623 105 A CB -0.584 18.419 19.000 0.004 0.000 0.818 105 A HN 0.660 nan 8.150 nan 0.000 0.443 106 Q N -0.610 119.187 119.800 -0.005 0.000 2.124 106 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 106 Q C 1.039 177.036 176.000 -0.004 0.000 0.977 106 Q CA 1.883 57.681 55.803 -0.007 0.000 0.850 106 Q CB -0.121 28.610 28.738 -0.012 0.000 0.901 106 Q HN 0.614 nan 8.270 nan 0.000 0.429 107 D N -0.139 120.258 120.400 -0.004 0.000 2.162 107 D HA -0.091 4.549 4.640 -0.001 0.000 0.205 107 D C 2.009 178.310 176.300 0.001 0.000 0.964 107 D CA 1.504 55.503 54.000 -0.002 0.000 0.847 107 D CB -0.235 40.563 40.800 -0.003 0.000 0.988 107 D HN 0.345 nan 8.370 nan 0.000 0.480 108 S N -0.490 115.212 115.700 0.003 0.000 2.527 108 S HA 0.160 4.630 4.470 -0.001 0.000 0.222 108 S C 1.916 176.522 174.600 0.009 0.000 0.985 108 S CA 0.974 59.179 58.200 0.008 0.000 0.921 108 S CB -0.071 63.137 63.200 0.013 0.000 0.772 108 S HN 0.319 nan 8.310 nan 0.000 0.529 109 G N 0.525 109.329 108.800 0.006 0.000 2.196 109 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.268 109 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.268 109 G C 0.155 175.061 174.900 0.010 0.000 0.975 109 G CA 0.446 45.550 45.100 0.006 0.000 0.648 109 G HN 0.797 nan 8.290 nan 0.000 0.538 110 V N 1.908 121.831 119.914 0.014 0.000 2.583 110 V HA 0.404 4.524 4.120 -0.001 0.000 0.287 110 V C -1.482 174.621 176.094 0.015 0.000 1.051 110 V CA -1.424 60.888 62.300 0.020 0.000 1.010 110 V CB 1.340 33.182 31.823 0.032 0.000 0.988 110 V HN 0.096 nan 8.190 nan 0.000 0.478 111 P HA 0.203 nan 4.420 nan 0.000 0.271 111 P C -0.848 176.458 177.300 0.010 0.000 1.220 111 P CA 0.044 63.151 63.100 0.012 0.000 0.768 111 P CB 0.598 32.305 31.700 0.011 0.000 0.848 112 V N 3.099 123.020 119.914 0.013 0.000 2.409 112 V HA 0.597 4.716 4.120 -0.001 0.000 0.291 112 V C 0.224 176.340 176.094 0.037 0.000 1.020 112 V CA -0.904 61.405 62.300 0.015 0.000 0.848 112 V CB 1.498 33.333 31.823 0.020 0.000 0.990 112 V HN 0.597 nan 8.190 nan 0.000 0.430 113 A N 4.486 127.320 122.820 0.023 0.000 2.289 113 A HA 0.664 4.984 4.320 -0.001 0.000 0.298 113 A C -0.673 176.952 177.584 0.068 0.000 1.208 113 A CA -0.288 51.773 52.037 0.040 0.000 0.845 113 A CB 0.125 19.126 19.000 0.001 0.000 1.125 113 A HN 0.792 nan 8.150 nan 0.000 0.517 114 F N 3.745 123.672 119.950 -0.037 0.000 2.567 114 F HA 0.476 5.003 4.527 -0.000 0.000 0.352 114 F C 1.045 176.825 175.800 -0.035 0.000 1.229 114 F CA -0.335 57.642 58.000 -0.038 0.000 1.228 114 F CB 0.328 39.308 39.000 -0.033 0.000 1.568 114 F HN 0.511 nan 8.300 nan 0.000 0.634 115 G N 5.012 113.625 108.800 -0.313 0.000 4.198 115 G HA2 0.442 4.401 3.960 -0.001 0.000 0.282 115 G HA3 0.442 4.401 3.960 -0.001 0.000 0.282 115 G C -1.119 173.523 174.900 -0.430 0.000 1.262 115 G CA -0.287 44.647 45.100 -0.277 0.000 1.473 115 G HN 0.339 nan 8.290 nan 0.000 0.624 116 V N 1.872 121.308 119.914 -0.796 0.000 2.357 116 V HA 0.359 4.479 4.120 -0.001 0.000 0.284 116 V C 0.403 176.298 176.094 -0.332 0.000 1.018 116 V CA -0.951 60.962 62.300 -0.644 0.000 0.841 116 V CB 1.469 32.738 31.823 -0.923 0.000 0.991 116 V HN 0.301 nan 8.190 nan 0.000 0.437 117 L N 4.694 125.826 121.223 -0.152 0.000 2.416 117 L HA 0.401 4.741 4.340 -0.001 0.000 0.272 117 L C 0.492 177.378 176.870 0.027 0.000 1.161 117 L CA 0.253 55.074 54.840 -0.032 0.000 0.845 117 L CB 1.051 43.103 42.059 -0.013 0.000 1.119 117 L HN 0.825 nan 8.230 nan 0.000 0.464 118 T N -1.454 113.165 114.554 0.108 0.000 3.209 118 T HA 0.346 4.696 4.350 -0.001 0.000 0.366 118 T C -0.059 174.786 174.700 0.242 0.000 1.293 118 T CA -0.839 61.392 62.100 0.218 0.000 1.417 118 T CB 0.662 69.662 68.868 0.219 0.000 1.013 118 T HN 0.677 nan 8.240 nan 0.000 0.572 119 T N -0.813 113.848 114.554 0.179 0.000 2.922 119 T HA 0.585 4.935 4.350 -0.001 0.000 0.281 119 T C 0.533 175.199 174.700 -0.057 0.000 1.005 119 T CA -0.816 61.319 62.100 0.059 0.000 0.982 119 T CB 1.876 70.763 68.868 0.030 0.000 1.158 119 T HN 0.131 nan 8.240 nan 0.000 0.566 120 E N 0.261 120.403 120.200 -0.097 0.000 2.307 120 E HA 0.179 4.528 4.350 -0.001 0.000 0.195 120 E C 0.838 177.369 176.600 -0.115 0.000 0.975 120 E CA 0.392 56.690 56.400 -0.170 0.000 0.878 120 E CB 0.367 29.987 29.700 -0.133 0.000 0.845 120 E HN 0.772 nan 8.360 nan 0.000 0.488 121 S N -0.644 115.018 115.700 -0.063 0.000 2.627 121 S HA 0.389 4.858 4.470 -0.001 0.000 0.283 121 S C 0.785 175.372 174.600 -0.023 0.000 1.127 121 S CA -0.698 57.475 58.200 -0.044 0.000 0.863 121 S CB 1.077 64.255 63.200 -0.037 0.000 1.121 121 S HN -0.149 nan 8.310 nan 0.000 0.479 122 I N 1.145 121.702 120.570 -0.022 0.000 2.286 122 I HA -0.064 4.106 4.170 -0.001 0.000 0.248 122 I C 2.645 178.764 176.117 0.003 0.000 1.115 122 I CA 1.724 63.017 61.300 -0.012 0.000 1.392 122 I CB -0.890 37.088 38.000 -0.036 0.000 1.065 122 I HN 0.953 nan 8.210 nan 0.000 0.418 123 E N 1.246 121.444 120.200 -0.004 0.000 2.049 123 E HA -0.297 4.052 4.350 -0.001 0.000 0.198 123 E C 2.150 178.758 176.600 0.014 0.000 1.007 123 E CA 1.948 58.352 56.400 0.005 0.000 0.809 123 E CB -0.320 29.378 29.700 -0.003 0.000 0.749 123 E HN 0.576 nan 8.360 nan 0.000 0.450 124 Q N -0.357 119.447 119.800 0.007 0.000 2.084 124 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 124 Q C 2.290 178.304 176.000 0.023 0.000 0.978 124 Q CA 1.395 57.206 55.803 0.012 0.000 0.844 124 Q CB -0.274 28.467 28.738 0.005 0.000 0.898 124 Q HN 0.451 nan 8.270 nan 0.000 0.426 125 A N 1.363 124.200 122.820 0.027 0.000 1.883 125 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 125 A C 2.031 179.645 177.584 0.050 0.000 1.186 125 A CA 1.306 53.366 52.037 0.038 0.000 0.624 125 A CB -0.660 18.366 19.000 0.043 0.000 0.822 125 A HN 0.303 nan 8.150 nan 0.000 0.444 126 I N -0.056 120.551 120.570 0.063 0.000 2.264 126 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 126 I C 2.178 178.325 176.117 0.049 0.000 1.111 126 I CA 1.632 62.978 61.300 0.077 0.000 1.382 126 I CB -1.592 36.462 38.000 0.090 0.000 1.060 126 I HN 0.480 nan 8.210 nan 0.000 0.418 127 E N 0.808 121.029 120.200 0.036 0.000 2.153 127 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 127 E C 2.007 178.620 176.600 0.022 0.000 0.988 127 E CA 0.873 57.289 56.400 0.026 0.000 0.811 127 E CB -0.003 29.709 29.700 0.020 0.000 0.746 127 E HN 0.484 nan 8.360 nan 0.000 0.466 128 R N -0.503 120.010 120.500 0.023 0.000 2.362 128 R HA 0.218 4.557 4.340 -0.001 0.000 0.227 128 R C 0.867 177.173 176.300 0.010 0.000 0.905 128 R CA 0.251 56.361 56.100 0.016 0.000 1.067 128 R CB 0.808 31.118 30.300 0.017 0.000 1.078 128 R HN -0.069 nan 8.270 nan 0.000 0.516 129 A N 0.578 123.408 122.820 0.017 0.000 2.684 129 A HA 0.446 4.766 4.320 -0.001 0.000 0.288 129 A C 0.740 178.327 177.584 0.004 0.000 1.337 129 A CA 0.215 52.258 52.037 0.010 0.000 0.946 129 A CB 0.067 19.082 19.000 0.025 0.000 1.093 129 A HN 0.297 nan 8.150 nan 0.000 0.543 130 G N -0.699 108.104 108.800 0.004 0.000 2.247 130 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.111 130 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.111 130 G C 0.231 175.134 174.900 0.006 0.000 1.045 130 G CA 0.558 45.658 45.100 0.001 0.000 0.715 130 G HN 1.351 nan 8.290 nan 0.000 0.485 131 T N -3.167 111.394 114.554 0.011 0.000 2.442 131 T HA 0.507 4.857 4.350 -0.001 0.000 0.196 131 T C 1.571 176.278 174.700 0.011 0.000 0.744 131 T CA 0.656 62.764 62.100 0.013 0.000 1.320 131 T CB 0.397 69.276 68.868 0.019 0.000 1.899 131 T HN 0.060 nan 8.240 nan 0.000 0.464 132 K N 1.421 121.829 120.400 0.012 0.000 2.077 132 K HA -0.058 4.262 4.320 -0.001 0.000 0.213 132 K C 1.835 178.441 176.600 0.010 0.000 1.051 132 K CA 1.813 58.106 56.287 0.010 0.000 0.929 132 K CB -0.610 31.896 32.500 0.011 0.000 0.715 132 K HN 0.598 nan 8.250 nan 0.000 0.451 133 A N 1.076 123.903 122.820 0.011 0.000 2.640 133 A HA 0.417 4.736 4.320 -0.001 0.000 0.282 133 A C 0.723 178.312 177.584 0.009 0.000 1.357 133 A CA 0.339 52.382 52.037 0.011 0.000 0.946 133 A CB -0.706 18.301 19.000 0.013 0.000 1.065 133 A HN 0.439 nan 8.150 nan 0.000 0.541 134 G N 0.437 109.241 108.800 0.007 0.000 2.569 134 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.259 134 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.259 134 G C -0.190 174.711 174.900 0.002 0.000 1.263 134 G CA 0.082 45.184 45.100 0.004 0.000 0.928 134 G HN 0.840 nan 8.290 nan 0.000 0.572 135 N N 0.447 119.145 118.700 -0.003 0.000 2.617 135 N HA 0.267 5.007 4.740 -0.001 0.000 0.263 135 N C 1.100 176.602 175.510 -0.014 0.000 1.074 135 N CA -0.473 52.572 53.050 -0.009 0.000 0.841 135 N CB 1.148 39.628 38.487 -0.012 0.000 1.221 135 N HN 0.557 nan 8.380 nan 0.000 0.529 136 K N 1.050 121.441 120.400 -0.016 0.000 2.286 136 K HA -0.100 4.220 4.320 -0.001 0.000 0.203 136 K C 1.467 178.043 176.600 -0.041 0.000 1.045 136 K CA 1.166 57.439 56.287 -0.023 0.000 0.935 136 K CB 0.092 32.576 32.500 -0.027 0.000 0.737 136 K HN 0.609 nan 8.250 nan 0.000 0.460 137 G N 1.118 109.890 108.800 -0.046 0.000 2.484 137 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.215 137 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.215 137 G C 1.607 176.479 174.900 -0.048 0.000 1.219 137 G CA 1.002 46.066 45.100 -0.059 0.000 0.791 137 G HN 0.359 nan 8.290 nan 0.000 0.550 138 A N 0.488 123.288 122.820 -0.034 0.000 1.972 138 A HA -0.048 4.272 4.320 -0.001 0.000 0.219 138 A C 2.169 179.740 177.584 -0.020 0.000 1.169 138 A CA 2.108 54.130 52.037 -0.026 0.000 0.635 138 A CB -0.439 18.549 19.000 -0.019 0.000 0.810 138 A HN 0.549 nan 8.150 nan 0.000 0.446 139 E N -0.100 120.089 120.200 -0.017 0.000 2.072 139 E HA -0.087 4.262 4.350 -0.001 0.000 0.191 139 E C 2.097 178.691 176.600 -0.009 0.000 0.985 139 E CA 0.962 57.356 56.400 -0.009 0.000 0.801 139 E CB -0.252 29.447 29.700 -0.002 0.000 0.750 139 E HN 0.520 nan 8.360 nan 0.000 0.452 140 A N 1.183 123.992 122.820 -0.019 0.000 1.930 140 A HA -0.021 4.299 4.320 -0.001 0.000 0.217 140 A C 2.373 179.943 177.584 -0.024 0.000 1.175 140 A CA 1.556 53.581 52.037 -0.019 0.000 0.627 140 A CB -0.641 18.332 19.000 -0.046 0.000 0.815 140 A HN 0.412 nan 8.150 nan 0.000 0.443 141 A N -0.552 122.249 122.820 -0.033 0.000 1.902 141 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 141 A C 2.017 179.591 177.584 -0.018 0.000 1.181 141 A CA 1.708 53.726 52.037 -0.032 0.000 0.623 141 A CB -0.510 18.468 19.000 -0.036 0.000 0.818 141 A HN 0.388 nan 8.150 nan 0.000 0.443 142 L N 0.383 121.598 121.223 -0.013 0.000 2.027 142 L HA -0.128 4.212 4.340 -0.001 0.000 0.206 142 L C 3.005 179.874 176.870 -0.002 0.000 1.074 142 L CA 2.581 57.417 54.840 -0.006 0.000 0.745 142 L CB -1.337 40.720 42.059 -0.004 0.000 0.898 142 L HN 0.651 nan 8.230 nan 0.000 0.433 143 T N -3.448 111.107 114.554 0.001 0.000 2.849 143 T HA -0.157 4.192 4.350 -0.001 0.000 0.270 143 T C 1.878 176.581 174.700 0.005 0.000 1.066 143 T CA 1.024 63.128 62.100 0.006 0.000 1.130 143 T CB -0.520 68.356 68.868 0.014 0.000 0.864 143 T HN 0.255 nan 8.240 nan 0.000 0.481 144 A N 2.083 124.903 122.820 -0.000 0.000 1.841 144 A HA 0.166 4.485 4.320 -0.001 0.000 0.214 144 A C 2.434 180.019 177.584 0.002 0.000 1.195 144 A CA 1.389 53.425 52.037 -0.001 0.000 0.611 144 A CB -0.950 18.043 19.000 -0.011 0.000 0.835 144 A HN 0.515 nan 8.150 nan 0.000 0.443 145 L N -0.758 120.465 121.223 -0.000 0.000 1.971 145 L HA -0.271 4.068 4.340 -0.001 0.000 0.215 145 L C 2.713 179.585 176.870 0.004 0.000 1.072 145 L CA 2.139 56.981 54.840 0.003 0.000 0.758 145 L CB -0.772 41.288 42.059 0.001 0.000 0.889 145 L HN 0.606 nan 8.230 nan 0.000 0.433 146 E N -0.191 120.011 120.200 0.003 0.000 2.114 146 E HA -0.289 4.060 4.350 -0.001 0.000 0.199 146 E C 2.356 178.959 176.600 0.004 0.000 1.008 146 E CA 1.524 57.926 56.400 0.003 0.000 0.810 146 E CB 0.043 29.744 29.700 0.003 0.000 0.739 146 E HN 0.286 nan 8.360 nan 0.000 0.456 147 M N 0.362 119.965 119.600 0.005 0.000 2.080 147 M HA -0.170 4.310 4.480 -0.001 0.000 0.260 147 M C 2.347 178.651 176.300 0.006 0.000 1.068 147 M CA 1.286 56.589 55.300 0.006 0.000 1.109 147 M CB -0.860 31.744 32.600 0.007 0.000 1.342 147 M HN 0.256 nan 8.290 nan 0.000 0.405 148 I N 0.591 121.165 120.570 0.008 0.000 2.113 148 I HA -0.396 3.774 4.170 -0.001 0.000 0.242 148 I C 1.991 178.112 176.117 0.007 0.000 1.064 148 I CA 1.460 62.765 61.300 0.009 0.000 1.320 148 I CB -0.684 37.323 38.000 0.011 0.000 1.028 148 I HN 0.332 nan 8.210 nan 0.000 0.406 149 N N 0.429 119.132 118.700 0.006 0.000 2.142 149 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 149 N C 1.866 177.378 175.510 0.003 0.000 1.023 149 N CA 1.113 54.166 53.050 0.004 0.000 0.852 149 N CB -0.714 37.775 38.487 0.003 0.000 0.998 149 N HN 0.153 nan 8.380 nan 0.000 0.424 150 V N 1.539 121.455 119.914 0.003 0.000 2.324 150 V HA -0.207 3.913 4.120 -0.001 0.000 0.250 150 V C 2.320 178.416 176.094 0.002 0.000 1.060 150 V CA 1.343 63.644 62.300 0.002 0.000 1.042 150 V CB -0.573 31.252 31.823 0.002 0.000 0.650 150 V HN 0.244 nan 8.190 nan 0.000 0.450 151 L N -0.367 120.858 121.223 0.003 0.000 1.988 151 L HA -0.187 4.152 4.340 -0.001 0.000 0.207 151 L C 2.602 179.474 176.870 0.003 0.000 1.071 151 L CA 2.048 56.890 54.840 0.003 0.000 0.744 151 L CB -0.707 41.355 42.059 0.004 0.000 0.893 151 L HN 0.262 nan 8.230 nan 0.000 0.433 152 K N 0.693 121.095 120.400 0.003 0.000 2.189 152 K HA -0.231 4.088 4.320 -0.001 0.000 0.207 152 K C 1.388 177.988 176.600 0.001 0.000 1.046 152 K CA 1.544 57.833 56.287 0.002 0.000 0.928 152 K CB -0.129 32.373 32.500 0.003 0.000 0.720 152 K HN 0.326 nan 8.250 nan 0.000 0.458 153 A N 1.203 124.024 122.820 0.001 0.000 2.324 153 A HA 0.245 4.565 4.320 -0.001 0.000 0.240 153 A C 0.102 177.686 177.584 0.000 0.000 1.347 153 A CA -0.025 52.013 52.037 0.001 0.000 1.036 153 A CB -0.816 18.185 19.000 0.001 0.000 0.917 153 A HN 0.386 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494