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 3ks2_1_C DATA FIRST_RESID 18 DATA SEQUENCE AINSGATLKD INAIPDDMMD DIYSYAYDFY NKGRIEEAEV FFRFLCIYDF DATA SEQUENCE YNVDYIMGLA AIYQIKEQFQ QAADLYAVAF ALGKNDYTPV FHTGQCQLRL DATA SEQUENCE KAPLKAKECF ELVIQHSNDE KLKIKAQSYL DAIQDIK 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.585 177.584 0.001 0.000 1.274 18 A CA 0.000 52.037 52.037 0.001 0.000 0.836 18 A CB 0.000 19.000 19.000 0.001 0.000 0.831 19 I N -0.598 119.973 120.570 0.001 0.000 4.519 19 I HA -0.424 3.748 4.170 0.003 0.000 0.056 19 I C 0.565 176.684 176.117 0.002 0.000 0.610 19 I CA 2.928 64.229 61.300 0.002 0.000 0.951 19 I CB -1.651 36.350 38.000 0.001 0.000 0.858 19 I HN 1.760 nan 8.210 nan 0.000 0.164 20 N N -0.433 118.268 118.700 0.002 0.000 4.307 20 N HA -0.266 4.476 4.740 0.003 0.000 0.264 20 N C 0.380 175.892 175.510 0.003 0.000 0.892 20 N CA 1.911 54.962 53.050 0.003 0.000 0.997 20 N CB -1.181 37.308 38.487 0.003 0.000 0.808 20 N HN 0.470 nan 8.380 nan 0.000 0.600 21 S N -1.084 114.618 115.700 0.004 0.000 2.931 21 S HA 0.610 5.082 4.470 0.003 0.000 0.251 21 S C 0.693 175.296 174.600 0.006 0.000 1.078 21 S CA 1.564 59.767 58.200 0.006 0.000 0.835 21 S CB -0.272 62.931 63.200 0.007 0.000 0.798 21 S HN 1.616 nan 8.310 nan 0.000 0.495 22 G N 0.868 109.671 108.800 0.005 0.000 2.331 22 G HA2 0.290 4.252 3.960 0.003 0.000 0.479 22 G HA3 0.290 4.252 3.960 0.003 0.000 0.479 22 G C -0.734 174.170 174.900 0.006 0.000 1.262 22 G CA -0.453 44.651 45.100 0.005 0.000 1.029 22 G HN 0.804 nan 8.290 nan 0.000 0.487 23 A N 0.864 123.687 122.820 0.005 0.000 2.666 23 A HA 0.697 5.018 4.320 0.003 0.000 0.301 23 A C 0.899 178.486 177.584 0.007 0.000 1.470 23 A CA 1.549 53.590 52.037 0.006 0.000 1.159 23 A CB -1.128 17.875 19.000 0.005 0.000 1.116 23 A HN 2.184 nan 8.150 nan 0.000 0.548 24 T N -1.018 113.541 114.554 0.007 0.000 2.681 24 T HA 0.742 5.094 4.350 0.003 0.000 0.296 24 T C -0.448 174.258 174.700 0.010 0.000 1.157 24 T CA -0.198 61.907 62.100 0.009 0.000 1.025 24 T CB 1.314 70.188 68.868 0.010 0.000 1.441 24 T HN 1.610 nan 8.240 nan 0.000 0.504 25 L N -1.976 119.255 121.223 0.013 0.000 4.963 25 L HA 0.264 4.606 4.340 0.003 0.000 0.271 25 L C -0.625 176.255 176.870 0.017 0.000 1.136 25 L CA -0.986 53.863 54.840 0.015 0.000 1.276 25 L CB -1.527 40.540 42.059 0.012 0.000 1.659 25 L HN 0.941 nan 8.230 nan 0.000 0.630 26 K N 2.253 122.665 120.400 0.020 0.000 4.868 26 K HA -0.146 4.176 4.320 0.003 0.000 0.314 26 K C 0.535 177.150 176.600 0.024 0.000 0.932 26 K CA 1.656 57.956 56.287 0.021 0.000 0.998 26 K CB -0.297 32.214 32.500 0.017 0.000 1.704 26 K HN 0.947 nan 8.250 nan 0.000 0.426 27 D N 0.888 121.307 120.400 0.032 0.000 2.278 27 D HA -0.014 4.628 4.640 0.003 0.000 0.240 27 D C 1.000 177.320 176.300 0.034 0.000 1.347 27 D CA 0.038 54.059 54.000 0.035 0.000 0.945 27 D CB 0.385 41.212 40.800 0.045 0.000 1.175 27 D HN 0.305 nan 8.370 nan 0.000 0.519 28 I N -1.505 119.086 120.570 0.035 0.000 5.698 28 I HA -0.249 3.923 4.170 0.003 0.000 0.126 28 I C 0.879 177.024 176.117 0.047 0.000 1.816 28 I CA -0.051 61.268 61.300 0.033 0.000 2.037 28 I CB -2.383 35.632 38.000 0.024 0.000 3.379 28 I HN 0.350 nan 8.210 nan 0.000 0.169 29 N N 1.358 120.101 118.700 0.072 0.000 2.364 29 N HA 0.067 4.809 4.740 0.003 0.000 0.183 29 N C 1.219 176.767 175.510 0.063 0.000 1.022 29 N CA 1.093 54.216 53.050 0.123 0.000 0.883 29 N CB 0.023 38.624 38.487 0.190 0.000 0.965 29 N HN 0.749 nan 8.380 nan 0.000 0.438 30 A N 1.139 123.964 122.820 0.010 0.000 2.591 30 A HA 0.032 4.354 4.320 0.003 0.000 0.244 30 A C 0.355 177.873 177.584 -0.110 0.000 1.031 30 A CA 0.392 52.385 52.037 -0.072 0.000 0.767 30 A CB -0.327 18.654 19.000 -0.033 0.000 0.942 30 A HN 0.223 nan 8.150 nan 0.000 0.514 31 I N 4.339 124.771 120.570 -0.231 0.000 2.377 31 I HA 0.261 4.433 4.170 0.003 0.000 0.293 31 I C -1.963 174.090 176.117 -0.106 0.000 0.987 31 I CA -2.045 59.157 61.300 -0.164 0.000 1.185 31 I CB 1.420 39.276 38.000 -0.241 0.000 1.341 31 I HN 0.459 nan 8.210 nan 0.000 0.455 32 P HA 0.003 nan 4.420 nan 0.000 0.267 32 P C -0.027 177.257 177.300 -0.027 0.000 1.201 32 P CA 0.020 63.102 63.100 -0.030 0.000 0.775 32 P CB 0.712 32.404 31.700 -0.012 0.000 0.854 33 D N 0.646 121.036 120.400 -0.017 0.000 2.117 33 D HA -0.152 4.490 4.640 0.003 0.000 0.198 33 D C 1.371 177.674 176.300 0.004 0.000 0.982 33 D CA 1.205 55.202 54.000 -0.005 0.000 0.828 33 D CB -0.459 40.338 40.800 -0.004 0.000 0.967 33 D HN 0.573 nan 8.370 nan 0.000 0.464 34 D N 0.157 120.557 120.400 0.000 0.000 2.309 34 D HA -0.184 4.458 4.640 0.003 0.000 0.212 34 D C 1.866 178.168 176.300 0.003 0.000 0.968 34 D CA 0.535 54.536 54.000 0.001 0.000 0.882 34 D CB -0.219 40.580 40.800 -0.002 0.000 0.918 34 D HN 0.278 nan 8.370 nan 0.000 0.503 35 M N -0.816 118.789 119.600 0.007 0.000 2.466 35 M HA 0.068 4.550 4.480 0.003 0.000 0.265 35 M C 2.098 178.414 176.300 0.028 0.000 1.122 35 M CA 0.162 55.472 55.300 0.017 0.000 1.157 35 M CB 0.109 32.721 32.600 0.019 0.000 1.352 35 M HN -0.088 nan 8.290 nan 0.000 0.464 36 M N 1.178 120.794 119.600 0.028 0.000 2.159 36 M HA -0.215 4.267 4.480 0.003 0.000 0.263 36 M C 1.054 177.402 176.300 0.080 0.000 1.063 36 M CA 1.979 57.311 55.300 0.053 0.000 1.110 36 M CB -0.329 32.300 32.600 0.050 0.000 1.374 36 M HN 0.210 nan 8.290 nan 0.000 0.411 37 D N 0.035 120.475 120.400 0.068 0.000 2.117 37 D HA -0.143 4.499 4.640 0.003 0.000 0.198 37 D C 1.613 177.931 176.300 0.031 0.000 0.982 37 D CA 1.302 55.353 54.000 0.084 0.000 0.828 37 D CB -0.533 40.294 40.800 0.045 0.000 0.967 37 D HN 0.371 nan 8.370 nan 0.000 0.464 38 D N 0.323 120.701 120.400 -0.037 0.000 2.178 38 D HA -0.083 4.559 4.640 0.003 0.000 0.201 38 D C 2.219 178.396 176.300 -0.206 0.000 0.980 38 D CA 0.331 54.234 54.000 -0.162 0.000 0.842 38 D CB -0.127 40.619 40.800 -0.090 0.000 0.948 38 D HN 0.290 nan 8.370 nan 0.000 0.472 39 I N -0.157 120.377 120.570 -0.061 0.000 2.252 39 I HA -0.279 3.893 4.170 0.003 0.000 0.245 39 I C 2.251 178.226 176.117 -0.236 0.000 1.102 39 I CA 0.725 61.946 61.300 -0.132 0.000 1.385 39 I CB -0.257 37.709 38.000 -0.056 0.000 1.064 39 I HN -0.005 nan 8.210 nan 0.000 0.414 40 Y N 1.926 122.095 120.300 -0.219 0.000 2.128 40 Y HA -0.308 4.244 4.550 0.003 0.000 0.284 40 Y C 2.850 178.619 175.900 -0.218 0.000 1.154 40 Y CA 1.700 59.691 58.100 -0.181 0.000 1.149 40 Y CB -0.549 37.932 38.460 0.036 0.000 0.976 40 Y HN 0.051 nan 8.280 nan 0.000 0.505 41 S N -0.412 115.135 115.700 -0.255 0.000 2.365 41 S HA -0.278 4.194 4.470 0.003 0.000 0.225 41 S C 1.823 176.196 174.600 -0.379 0.000 1.039 41 S CA 1.933 59.928 58.200 -0.342 0.000 1.033 41 S CB -0.880 62.094 63.200 -0.378 0.000 0.887 41 S HN 0.651 nan 8.310 nan 0.000 0.447 42 Y N 1.454 121.489 120.300 -0.442 0.000 2.224 42 Y HA -0.125 4.427 4.550 0.003 0.000 0.289 42 Y C 2.662 178.142 175.900 -0.699 0.000 1.146 42 Y CA 0.606 58.307 58.100 -0.664 0.000 1.182 42 Y CB -0.521 37.175 38.460 -1.273 0.000 0.983 42 Y HN 0.286 nan 8.280 nan 0.000 0.524 43 A N -0.482 121.982 122.820 -0.593 0.000 1.902 43 A HA -0.229 4.093 4.320 0.003 0.000 0.217 43 A C 1.914 179.417 177.584 -0.134 0.000 1.181 43 A CA 1.530 53.231 52.037 -0.560 0.000 0.623 43 A CB -1.116 17.145 19.000 -1.232 0.000 0.818 43 A HN 0.496 nan 8.150 nan 0.000 0.443 44 Y N 0.730 120.860 120.300 -0.282 0.000 2.114 44 Y HA -0.172 4.380 4.550 0.004 0.000 0.284 44 Y C 2.212 178.207 175.900 0.160 0.000 1.143 44 Y CA 1.534 59.626 58.100 -0.015 0.000 1.135 44 Y CB -0.643 37.698 38.460 -0.198 0.000 0.980 44 Y HN 0.356 nan 8.280 nan 0.000 0.499 45 D N -0.596 119.943 120.400 0.232 0.000 2.133 45 D HA -0.244 4.398 4.640 0.003 0.000 0.192 45 D C 2.241 178.767 176.300 0.378 0.000 1.001 45 D CA 1.700 55.860 54.000 0.266 0.000 0.844 45 D CB -0.690 40.312 40.800 0.337 0.000 0.944 45 D HN 0.386 nan 8.370 nan 0.000 0.447 46 F N -1.099 118.935 119.950 0.140 0.000 2.407 46 F HA -0.101 4.428 4.527 0.003 0.000 0.299 46 F C 2.178 178.081 175.800 0.172 0.000 1.097 46 F CA 0.063 58.158 58.000 0.158 0.000 1.422 46 F CB -0.088 39.051 39.000 0.231 0.000 1.067 46 F HN 0.033 nan 8.300 nan 0.000 0.539 47 Y N 1.284 121.746 120.300 0.269 0.000 2.114 47 Y HA -0.242 4.310 4.550 0.003 0.000 0.284 47 Y C 2.355 178.282 175.900 0.045 0.000 1.119 47 Y CA 1.393 59.594 58.100 0.168 0.000 1.108 47 Y CB -0.409 38.181 38.460 0.217 0.000 0.995 47 Y HN -0.136 nan 8.280 nan 0.000 0.491 48 N N 0.978 119.593 118.700 -0.141 0.000 2.018 48 N HA -0.218 4.524 4.740 0.003 0.000 0.196 48 N C 1.222 176.636 175.510 -0.160 0.000 1.043 48 N CA 1.905 54.806 53.050 -0.249 0.000 0.856 48 N CB -0.582 37.790 38.487 -0.191 0.000 1.042 48 N HN 0.324 nan 8.380 nan 0.000 0.423 49 K N 0.493 120.851 120.400 -0.069 0.000 2.699 49 K HA 0.057 4.379 4.320 0.003 0.000 0.205 49 K C 1.045 177.595 176.600 -0.083 0.000 1.008 49 K CA 0.427 56.670 56.287 -0.073 0.000 1.100 49 K CB -0.474 31.983 32.500 -0.073 0.000 0.878 49 K HN 0.389 nan 8.250 nan 0.000 0.496 50 G N 1.312 110.055 108.800 -0.095 0.000 2.257 50 G HA2 -0.378 3.584 3.960 0.003 0.000 0.267 50 G HA3 -0.378 3.584 3.960 0.003 0.000 0.267 50 G C 0.158 175.039 174.900 -0.032 0.000 0.984 50 G CA 0.102 45.154 45.100 -0.081 0.000 0.626 50 G HN 0.410 nan 8.290 nan 0.000 0.540 51 R N 0.780 121.268 120.500 -0.020 0.000 2.612 51 R HA 0.335 4.677 4.340 0.003 0.000 0.273 51 R C 1.392 177.757 176.300 0.108 0.000 1.376 51 R CA -0.597 55.503 56.100 -0.001 0.000 1.171 51 R CB 0.073 30.308 30.300 -0.108 0.000 1.151 51 R HN 0.215 nan 8.270 nan 0.000 0.560 52 I N 1.807 122.433 120.570 0.093 0.000 2.162 52 I HA -0.204 3.968 4.170 0.003 0.000 0.238 52 I C 1.780 177.967 176.117 0.117 0.000 1.076 52 I CA 1.508 62.893 61.300 0.142 0.000 1.353 52 I CB -0.568 37.491 38.000 0.097 0.000 1.063 52 I HN 0.522 nan 8.210 nan 0.000 0.408 53 E N 0.610 120.843 120.200 0.055 0.000 2.209 53 E HA -0.238 4.114 4.350 0.003 0.000 0.196 53 E C 1.903 178.511 176.600 0.013 0.000 0.993 53 E CA 1.199 57.609 56.400 0.017 0.000 0.819 53 E CB -0.099 29.599 29.700 -0.003 0.000 0.745 53 E HN 0.591 nan 8.360 nan 0.000 0.477 54 E N 0.593 120.831 120.200 0.063 0.000 2.152 54 E HA -0.095 4.257 4.350 0.003 0.000 0.192 54 E C 2.011 178.643 176.600 0.053 0.000 0.983 54 E CA 0.852 57.295 56.400 0.071 0.000 0.818 54 E CB -0.038 29.809 29.700 0.245 0.000 0.758 54 E HN 0.234 nan 8.360 nan 0.000 0.467 55 A N 1.566 124.523 122.820 0.229 0.000 2.016 55 A HA -0.164 4.158 4.320 0.003 0.000 0.217 55 A C 2.039 179.736 177.584 0.188 0.000 1.162 55 A CA 0.995 53.184 52.037 0.254 0.000 0.662 55 A CB -0.319 18.941 19.000 0.433 0.000 0.812 55 A HN 0.256 nan 8.150 nan 0.000 0.450 56 E N 0.188 120.463 120.200 0.124 0.000 2.265 56 E HA -0.131 4.221 4.350 0.003 0.000 0.196 56 E C 1.500 178.117 176.600 0.028 0.000 0.996 56 E CA 1.405 57.840 56.400 0.058 0.000 0.832 56 E CB -0.086 29.572 29.700 -0.071 0.000 0.756 56 E HN 0.367 nan 8.360 nan 0.000 0.491 57 V N 0.262 120.130 119.914 -0.076 0.000 2.273 57 V HA -0.174 3.948 4.120 0.003 0.000 0.242 57 V C 1.948 177.996 176.094 -0.077 0.000 1.035 57 V CA 1.434 63.653 62.300 -0.136 0.000 1.013 57 V CB -0.721 30.913 31.823 -0.314 0.000 0.652 57 V HN 0.246 nan 8.190 nan 0.000 0.452 58 F N 0.034 119.901 119.950 -0.138 0.000 2.147 58 F HA -0.187 4.342 4.527 0.003 0.000 0.301 58 F C 2.138 177.856 175.800 -0.137 0.000 1.084 58 F CA 1.517 59.372 58.000 -0.241 0.000 1.268 58 F CB -1.090 37.630 39.000 -0.467 0.000 1.009 58 F HN 0.078 nan 8.300 nan 0.000 0.486 59 F N -0.548 119.514 119.950 0.187 0.000 2.074 59 F HA -0.102 4.427 4.527 0.003 0.000 0.293 59 F C 2.647 178.506 175.800 0.099 0.000 1.116 59 F CA 1.098 59.167 58.000 0.115 0.000 1.212 59 F CB -0.571 38.464 39.000 0.058 0.000 0.998 59 F HN -0.287 nan 8.300 nan 0.000 0.471 60 R N -0.130 120.532 120.500 0.270 0.000 2.185 60 R HA -0.249 4.093 4.340 0.003 0.000 0.247 60 R C 2.131 178.529 176.300 0.164 0.000 1.159 60 R CA 1.564 57.776 56.100 0.187 0.000 0.988 60 R CB -0.547 29.831 30.300 0.131 0.000 0.871 60 R HN 0.352 nan 8.270 nan 0.000 0.458 61 F N 0.535 120.506 119.950 0.034 0.000 2.118 61 F HA -0.062 4.466 4.527 0.003 0.000 0.293 61 F C 1.852 177.659 175.800 0.013 0.000 1.102 61 F CA 1.105 59.105 58.000 -0.000 0.000 1.247 61 F CB -0.226 38.795 39.000 0.035 0.000 1.017 61 F HN -0.080 nan 8.300 nan 0.000 0.475 62 L N -0.434 120.897 121.223 0.180 0.000 2.079 62 L HA -0.314 4.028 4.340 0.003 0.000 0.210 62 L C 2.518 179.353 176.870 -0.058 0.000 1.081 62 L CA 1.362 56.134 54.840 -0.113 0.000 0.752 62 L CB -0.913 40.843 42.059 -0.504 0.000 0.896 62 L HN 0.321 nan 8.230 nan 0.000 0.433 63 C N -0.545 118.792 119.300 0.061 0.000 2.450 63 C HA -0.068 4.394 4.460 0.003 0.000 0.279 63 C C 2.688 177.757 174.990 0.132 0.000 1.335 63 C CA 0.043 59.145 59.018 0.139 0.000 1.749 63 C CB -0.587 27.252 27.740 0.165 0.000 1.963 63 C HN 0.432 nan 8.230 nan 0.000 0.501 64 I N -0.385 120.165 120.570 -0.033 0.000 2.208 64 I HA -0.234 3.938 4.170 0.003 0.000 0.245 64 I C 2.362 178.333 176.117 -0.242 0.000 1.097 64 I CA 1.846 63.032 61.300 -0.189 0.000 1.363 64 I CB -0.378 37.403 38.000 -0.365 0.000 1.051 64 I HN 0.320 nan 8.210 nan 0.000 0.413 65 Y N 0.460 120.642 120.300 -0.196 0.000 2.174 65 Y HA -0.110 4.442 4.550 0.003 0.000 0.273 65 Y C 1.407 177.303 175.900 -0.005 0.000 1.087 65 Y CA 0.927 58.941 58.100 -0.144 0.000 1.078 65 Y CB -0.387 37.948 38.460 -0.209 0.000 1.010 65 Y HN -0.000 nan 8.280 nan 0.000 0.478 66 D N -0.250 120.310 120.400 0.265 0.000 2.518 66 D HA 0.034 4.676 4.640 0.003 0.000 0.230 66 D C 0.388 176.822 176.300 0.222 0.000 1.138 66 D CA -0.257 53.898 54.000 0.257 0.000 0.964 66 D CB -0.490 40.499 40.800 0.315 0.000 1.011 66 D HN 0.124 nan 8.370 nan 0.000 0.517 67 F N 2.078 121.968 119.950 -0.098 0.000 2.502 67 F HA 0.011 4.540 4.527 0.003 0.000 0.298 67 F C 0.458 176.049 175.800 -0.348 0.000 1.111 67 F CA 0.747 58.589 58.000 -0.264 0.000 1.445 67 F CB 0.074 38.787 39.000 -0.479 0.000 1.081 67 F HN 0.305 nan 8.300 nan 0.000 0.558 68 Y N -0.246 120.134 120.300 0.133 0.000 2.596 68 Y HA 0.161 4.713 4.550 0.003 0.000 0.316 68 Y C 0.410 176.259 175.900 -0.086 0.000 1.156 68 Y CA -0.615 57.498 58.100 0.023 0.000 1.300 68 Y CB -0.667 37.840 38.460 0.079 0.000 1.130 68 Y HN -0.096 nan 8.280 nan 0.000 0.518 69 N N 0.603 119.253 118.700 -0.084 0.000 2.457 69 N HA 0.099 4.841 4.740 0.003 0.000 0.250 69 N C 0.893 176.252 175.510 -0.251 0.000 0.982 69 N CA 0.086 52.990 53.050 -0.243 0.000 0.941 69 N CB 1.562 39.708 38.487 -0.568 0.000 1.120 69 N HN 0.066 nan 8.380 nan 0.000 0.505 70 V N 2.987 122.786 119.914 -0.191 0.000 2.332 70 V HA -0.232 3.889 4.120 0.003 0.000 0.248 70 V C 1.651 177.663 176.094 -0.135 0.000 1.055 70 V CA 1.579 63.802 62.300 -0.128 0.000 1.038 70 V CB -0.310 31.470 31.823 -0.071 0.000 0.651 70 V HN 0.616 nan 8.190 nan 0.000 0.450 71 D N -0.798 119.462 120.400 -0.233 0.000 2.123 71 D HA -0.181 4.461 4.640 0.003 0.000 0.196 71 D C 2.130 178.424 176.300 -0.011 0.000 0.992 71 D CA 1.772 55.656 54.000 -0.193 0.000 0.833 71 D CB -0.253 40.287 40.800 -0.434 0.000 0.954 71 D HN 0.633 nan 8.370 nan 0.000 0.455 72 Y N 0.527 120.782 120.300 -0.075 0.000 2.220 72 Y HA -0.103 4.449 4.550 0.003 0.000 0.291 72 Y C 2.614 178.463 175.900 -0.085 0.000 1.129 72 Y CA -0.176 57.950 58.100 0.044 0.000 1.161 72 Y CB 0.020 38.505 38.460 0.040 0.000 0.997 72 Y HN -0.079 nan 8.280 nan 0.000 0.522 73 I N -0.227 120.315 120.570 -0.048 0.000 2.226 73 I HA -0.308 3.864 4.170 0.003 0.000 0.245 73 I C 2.242 178.252 176.117 -0.179 0.000 1.100 73 I CA 1.479 62.669 61.300 -0.182 0.000 1.374 73 I CB -0.815 37.025 38.000 -0.267 0.000 1.057 73 I HN 0.377 nan 8.210 nan 0.000 0.413 74 M N 0.651 120.188 119.600 -0.104 0.000 2.117 74 M HA -0.115 4.367 4.480 0.003 0.000 0.262 74 M C 2.418 178.587 176.300 -0.219 0.000 1.065 74 M CA 1.748 57.012 55.300 -0.060 0.000 1.114 74 M CB -1.794 30.847 32.600 0.069 0.000 1.361 74 M HN 0.288 nan 8.290 nan 0.000 0.408 75 G N 0.627 109.221 108.800 -0.344 0.000 2.545 75 G HA2 -0.243 3.719 3.960 0.003 0.000 0.217 75 G HA3 -0.243 3.719 3.960 0.003 0.000 0.217 75 G C 1.489 175.757 174.900 -1.053 0.000 1.218 75 G CA 0.891 45.400 45.100 -0.985 0.000 0.787 75 G HN 0.370 nan 8.290 nan 0.000 0.571 76 L N 1.612 122.411 121.223 -0.706 0.000 2.013 76 L HA 0.004 4.346 4.340 0.003 0.000 0.212 76 L C 3.135 179.877 176.870 -0.214 0.000 1.073 76 L CA 2.277 56.917 54.840 -0.334 0.000 0.753 76 L CB -1.041 40.999 42.059 -0.031 0.000 0.890 76 L HN 0.293 nan 8.230 nan 0.000 0.432 77 A N -0.815 121.837 122.820 -0.279 0.000 1.933 77 A HA -0.104 4.218 4.320 0.003 0.000 0.218 77 A C 2.429 179.826 177.584 -0.312 0.000 1.175 77 A CA 1.776 53.576 52.037 -0.396 0.000 0.628 77 A CB -1.083 17.313 19.000 -1.008 0.000 0.814 77 A HN 0.557 nan 8.150 nan 0.000 0.444 78 A N -0.372 122.277 122.820 -0.284 0.000 2.019 78 A HA -0.053 4.269 4.320 0.003 0.000 0.219 78 A C 2.081 179.612 177.584 -0.089 0.000 1.164 78 A CA 1.483 53.444 52.037 -0.126 0.000 0.644 78 A CB -0.497 18.378 19.000 -0.209 0.000 0.805 78 A HN 0.525 nan 8.150 nan 0.000 0.449 79 I N -2.418 118.030 120.570 -0.204 0.000 2.277 79 I HA -0.183 3.989 4.170 0.003 0.000 0.243 79 I C 2.123 178.154 176.117 -0.144 0.000 1.094 79 I CA 1.045 62.258 61.300 -0.146 0.000 1.393 79 I CB -0.346 37.520 38.000 -0.222 0.000 1.078 79 I HN 0.391 nan 8.210 nan 0.000 0.417 80 Y N 0.722 120.966 120.300 -0.094 0.000 2.403 80 Y HA -0.261 4.290 4.550 0.003 0.000 0.291 80 Y C 2.707 178.523 175.900 -0.139 0.000 1.143 80 Y CA 1.141 59.176 58.100 -0.109 0.000 1.257 80 Y CB -0.162 38.228 38.460 -0.117 0.000 0.984 80 Y HN 0.269 nan 8.280 nan 0.000 0.550 81 Q N 0.252 120.094 119.800 0.069 0.000 2.163 81 Q HA -0.103 4.239 4.340 0.003 0.000 0.198 81 Q C 2.026 178.055 176.000 0.049 0.000 0.954 81 Q CA 1.067 56.930 55.803 0.100 0.000 0.851 81 Q CB -0.002 28.896 28.738 0.267 0.000 0.928 81 Q HN 0.539 nan 8.270 nan 0.000 0.459 82 I N 0.565 121.178 120.570 0.071 0.000 2.315 82 I HA -0.229 3.943 4.170 0.003 0.000 0.248 82 I C 1.810 177.922 176.117 -0.009 0.000 1.117 82 I CA 1.061 62.407 61.300 0.076 0.000 1.404 82 I CB -0.215 37.860 38.000 0.124 0.000 1.071 82 I HN 0.046 nan 8.210 nan 0.000 0.419 83 K N 1.104 121.471 120.400 -0.054 0.000 2.574 83 K HA -0.058 4.263 4.320 0.003 0.000 0.193 83 K C 0.012 176.514 176.600 -0.163 0.000 1.035 83 K CA 0.392 56.633 56.287 -0.076 0.000 0.982 83 K CB -0.056 32.404 32.500 -0.067 0.000 0.795 83 K HN 0.286 nan 8.250 nan 0.000 0.491 84 E N 0.036 120.023 120.200 -0.355 0.000 2.868 84 E HA -0.241 4.111 4.350 0.003 0.000 0.278 84 E C -0.820 175.295 176.600 -0.809 0.000 1.009 84 E CA 0.469 56.386 56.400 -0.804 0.000 0.856 84 E CB -1.396 28.130 29.700 -0.291 0.000 1.428 84 E HN 0.461 nan 8.360 nan 0.000 0.423 85 Q N -0.320 119.178 119.800 -0.503 0.000 2.901 85 Q HA 0.253 4.595 4.340 0.003 0.000 0.265 85 Q C 0.565 176.458 176.000 -0.178 0.000 1.263 85 Q CA -0.338 55.331 55.803 -0.224 0.000 1.088 85 Q CB 0.023 28.764 28.738 0.006 0.000 1.339 85 Q HN 0.253 nan 8.270 nan 0.000 0.546 86 F N 0.208 120.198 119.950 0.067 0.000 2.186 86 F HA -0.245 4.284 4.527 0.002 0.000 0.299 86 F C 2.481 178.302 175.800 0.034 0.000 1.090 86 F CA 0.822 58.861 58.000 0.065 0.000 1.307 86 F CB 0.145 39.183 39.000 0.063 0.000 1.019 86 F HN 0.387 nan 8.300 nan 0.000 0.489 87 Q N 1.018 120.919 119.800 0.168 0.000 2.061 87 Q HA -0.236 4.106 4.340 0.003 0.000 0.204 87 Q C 2.014 178.017 176.000 0.006 0.000 0.984 87 Q CA 1.944 57.795 55.803 0.081 0.000 0.846 87 Q CB -0.480 28.286 28.738 0.047 0.000 0.902 87 Q HN 0.483 nan 8.270 nan 0.000 0.421 88 Q N -0.792 118.958 119.800 -0.083 0.000 2.079 88 Q HA -0.080 4.262 4.340 0.003 0.000 0.200 88 Q C 2.075 177.942 176.000 -0.222 0.000 0.974 88 Q CA 1.306 56.963 55.803 -0.243 0.000 0.840 88 Q CB -0.299 28.116 28.738 -0.538 0.000 0.898 88 Q HN 0.497 nan 8.270 nan 0.000 0.430 89 A N 1.339 124.098 122.820 -0.101 0.000 1.933 89 A HA -0.111 4.211 4.320 0.003 0.000 0.218 89 A C 2.316 179.878 177.584 -0.036 0.000 1.175 89 A CA 1.599 53.594 52.037 -0.069 0.000 0.628 89 A CB -0.660 18.396 19.000 0.092 0.000 0.814 89 A HN 0.392 nan 8.150 nan 0.000 0.444 90 A N 0.039 122.935 122.820 0.127 0.000 1.930 90 A HA -0.133 4.189 4.320 0.003 0.000 0.217 90 A C 1.665 179.323 177.584 0.123 0.000 1.175 90 A CA 1.666 53.827 52.037 0.207 0.000 0.627 90 A CB -0.439 18.653 19.000 0.154 0.000 0.815 90 A HN 0.472 nan 8.150 nan 0.000 0.443 91 D N -0.092 120.330 120.400 0.037 0.000 2.224 91 D HA -0.054 4.588 4.640 0.003 0.000 0.205 91 D C 1.847 178.165 176.300 0.030 0.000 0.965 91 D CA 0.675 54.693 54.000 0.030 0.000 0.852 91 D CB -0.166 40.630 40.800 -0.006 0.000 0.947 91 D HN 0.443 nan 8.370 nan 0.000 0.494 92 L N -0.347 120.853 121.223 -0.039 0.000 2.095 92 L HA -0.133 4.209 4.340 0.003 0.000 0.204 92 L C 2.253 179.098 176.870 -0.042 0.000 1.080 92 L CA 0.641 55.433 54.840 -0.080 0.000 0.759 92 L CB -0.219 41.723 42.059 -0.195 0.000 0.914 92 L HN -0.021 nan 8.230 nan 0.000 0.439 93 Y N 0.014 120.339 120.300 0.042 0.000 2.207 93 Y HA -0.250 4.302 4.550 0.003 0.000 0.287 93 Y C 2.606 178.562 175.900 0.093 0.000 1.156 93 Y CA 0.829 58.967 58.100 0.063 0.000 1.182 93 Y CB -0.981 37.519 38.460 0.068 0.000 0.979 93 Y HN 0.157 nan 8.280 nan 0.000 0.521 94 A N -0.375 122.587 122.820 0.236 0.000 1.892 94 A HA -0.204 4.118 4.320 0.003 0.000 0.218 94 A C 2.463 180.148 177.584 0.168 0.000 1.188 94 A CA 2.401 54.555 52.037 0.195 0.000 0.631 94 A CB -1.234 17.845 19.000 0.132 0.000 0.822 94 A HN 0.249 nan 8.150 nan 0.000 0.447 95 V N -0.428 119.561 119.914 0.124 0.000 2.379 95 V HA -0.161 3.961 4.120 0.003 0.000 0.245 95 V C 3.022 179.155 176.094 0.064 0.000 1.044 95 V CA 1.681 64.037 62.300 0.093 0.000 1.036 95 V CB -1.209 30.675 31.823 0.102 0.000 0.664 95 V HN 0.624 nan 8.190 nan 0.000 0.453 96 A N -0.670 122.197 122.820 0.079 0.000 1.978 96 A HA -0.260 4.062 4.320 0.003 0.000 0.220 96 A C 2.144 179.812 177.584 0.140 0.000 1.170 96 A CA 2.150 54.238 52.037 0.085 0.000 0.636 96 A CB -0.671 18.414 19.000 0.143 0.000 0.810 96 A HN 0.617 nan 8.150 nan 0.000 0.448 97 F N -0.034 119.920 119.950 0.007 0.000 2.335 97 F HA 0.203 4.733 4.527 0.004 0.000 0.296 97 F C 2.398 178.151 175.800 -0.077 0.000 1.091 97 F CA 0.829 58.792 58.000 -0.062 0.000 1.399 97 F CB 0.007 38.956 39.000 -0.085 0.000 1.067 97 F HN 0.249 nan 8.300 nan 0.000 0.520 98 A N 0.929 123.600 122.820 -0.248 0.000 1.933 98 A HA -0.113 4.209 4.320 0.003 0.000 0.218 98 A C 1.986 179.441 177.584 -0.214 0.000 1.175 98 A CA 1.538 53.394 52.037 -0.303 0.000 0.628 98 A CB -1.078 17.851 19.000 -0.120 0.000 0.814 98 A HN 0.505 nan 8.150 nan 0.000 0.444 99 L N -0.366 120.793 121.223 -0.107 0.000 2.554 99 L HA 0.107 4.449 4.340 0.003 0.000 0.226 99 L C 1.465 178.278 176.870 -0.095 0.000 1.137 99 L CA 0.032 54.828 54.840 -0.073 0.000 0.863 99 L CB -0.406 41.643 42.059 -0.015 0.000 0.985 99 L HN 0.388 nan 8.230 nan 0.000 0.451 100 G N 1.809 110.529 108.800 -0.135 0.000 2.439 100 G HA2 0.115 4.077 3.960 0.003 0.000 0.298 100 G HA3 0.115 4.077 3.960 0.003 0.000 0.298 100 G C 0.435 175.246 174.900 -0.148 0.000 1.044 100 G CA -0.507 44.542 45.100 -0.084 0.000 1.168 100 G HN 0.349 nan 8.290 nan 0.000 0.433 101 K N 2.636 122.991 120.400 -0.074 0.000 2.307 101 K HA -0.013 4.309 4.320 0.003 0.000 0.219 101 K C -0.040 176.558 176.600 -0.002 0.000 1.220 101 K CA -0.433 55.822 56.287 -0.053 0.000 1.208 101 K CB -0.369 32.115 32.500 -0.026 0.000 1.270 101 K HN 0.332 nan 8.250 nan 0.000 0.225 102 N N 1.458 120.148 118.700 -0.017 0.000 2.758 102 N HA -0.159 4.583 4.740 0.003 0.000 0.248 102 N C -1.304 174.298 175.510 0.153 0.000 1.076 102 N CA 1.282 54.395 53.050 0.105 0.000 0.696 102 N CB -0.918 37.684 38.487 0.190 0.000 0.979 102 N HN 0.758 nan 8.380 nan 0.000 0.550 103 D N -0.432 120.026 120.400 0.097 0.000 2.329 103 D HA 0.228 4.870 4.640 0.003 0.000 0.232 103 D C 0.370 176.674 176.300 0.007 0.000 1.088 103 D CA -0.308 53.762 54.000 0.116 0.000 0.835 103 D CB 0.267 41.128 40.800 0.102 0.000 1.078 103 D HN 0.210 nan 8.370 nan 0.000 0.495 104 Y N 1.857 122.177 120.300 0.034 0.000 2.457 104 Y HA 0.025 4.577 4.550 0.003 0.000 0.263 104 Y C 2.290 178.106 175.900 -0.139 0.000 1.164 104 Y CA 0.082 58.097 58.100 -0.142 0.000 1.274 104 Y CB 0.527 38.918 38.460 -0.115 0.000 1.097 104 Y HN 0.362 nan 8.280 nan 0.000 0.523 105 T N 1.191 115.768 114.554 0.039 0.000 2.635 105 T HA -0.176 4.176 4.350 0.003 0.000 0.267 105 T C -0.485 174.197 174.700 -0.029 0.000 1.040 105 T CA 1.759 63.865 62.100 0.011 0.000 1.156 105 T CB -1.232 67.691 68.868 0.092 0.000 0.863 105 T HN 0.185 nan 8.240 nan 0.000 0.430 106 P HA -0.036 nan 4.420 nan 0.000 0.217 106 P C 1.533 178.693 177.300 -0.233 0.000 1.148 106 P CA 0.629 63.713 63.100 -0.027 0.000 0.828 106 P CB -0.193 31.604 31.700 0.162 0.000 0.783 107 V N -1.414 118.317 119.914 -0.305 0.000 2.488 107 V HA -0.183 3.939 4.120 0.003 0.000 0.246 107 V C 2.098 178.027 176.094 -0.275 0.000 1.046 107 V CA 1.306 63.402 62.300 -0.339 0.000 1.053 107 V CB -1.195 30.380 31.823 -0.414 0.000 0.679 107 V HN 0.043 nan 8.190 nan 0.000 0.458 108 F N 0.656 120.392 119.950 -0.356 0.000 2.102 108 F HA -0.232 4.297 4.527 0.003 0.000 0.298 108 F C 2.603 178.130 175.800 -0.455 0.000 1.105 108 F CA 2.043 59.824 58.000 -0.366 0.000 1.239 108 F CB -0.290 38.495 39.000 -0.360 0.000 0.991 108 F HN 0.261 nan 8.300 nan 0.000 0.474 109 H N -0.550 118.218 119.070 -0.502 0.000 2.389 109 H HA -0.078 4.480 4.556 0.003 0.000 0.299 109 H C 2.187 177.165 175.328 -0.584 0.000 1.081 109 H CA 1.788 57.424 56.048 -0.687 0.000 1.345 109 H CB -1.087 28.117 29.762 -0.930 0.000 1.393 109 H HN 0.267 nan 8.280 nan 0.000 0.520 110 T N 0.086 114.393 114.554 -0.413 0.000 2.897 110 T HA -0.109 4.243 4.350 0.003 0.000 0.271 110 T C 2.241 176.746 174.700 -0.325 0.000 1.084 110 T CA 0.980 62.957 62.100 -0.204 0.000 1.123 110 T CB -0.440 68.354 68.868 -0.123 0.000 0.865 110 T HN 0.540 nan 8.240 nan 0.000 0.496 111 G N 0.816 109.257 108.800 -0.599 0.000 2.394 111 G HA2 -0.152 3.810 3.960 0.003 0.000 0.214 111 G HA3 -0.152 3.810 3.960 0.003 0.000 0.214 111 G C 1.461 176.022 174.900 -0.565 0.000 1.176 111 G CA 0.320 44.854 45.100 -0.945 0.000 0.786 111 G HN 0.426 nan 8.290 nan 0.000 0.533 112 Q N -0.561 118.947 119.800 -0.487 0.000 2.077 112 Q HA -0.164 4.178 4.340 0.003 0.000 0.206 112 Q C 2.765 178.666 176.000 -0.166 0.000 0.989 112 Q CA 1.731 57.394 55.803 -0.233 0.000 0.853 112 Q CB -0.353 28.249 28.738 -0.227 0.000 0.907 112 Q HN 0.523 nan 8.270 nan 0.000 0.418 113 C N 0.349 119.574 119.300 -0.126 0.000 2.436 113 C HA -0.121 4.341 4.460 0.003 0.000 0.277 113 C C 2.515 177.419 174.990 -0.144 0.000 1.241 113 C CA 0.473 59.447 59.018 -0.072 0.000 1.721 113 C CB -0.793 27.034 27.740 0.146 0.000 2.043 113 C HN 0.540 nan 8.230 nan 0.000 0.472 114 Q N 0.134 119.864 119.800 -0.117 0.000 2.297 114 Q HA -0.141 4.201 4.340 0.003 0.000 0.208 114 Q C 2.032 177.974 176.000 -0.097 0.000 0.981 114 Q CA 1.085 56.829 55.803 -0.099 0.000 0.876 114 Q CB -0.486 28.179 28.738 -0.121 0.000 0.921 114 Q HN 0.554 nan 8.270 nan 0.000 0.446 115 L N 0.533 121.690 121.223 -0.110 0.000 2.044 115 L HA -0.095 4.247 4.340 0.003 0.000 0.205 115 L C 2.161 178.959 176.870 -0.121 0.000 1.075 115 L CA 1.678 56.487 54.840 -0.052 0.000 0.747 115 L CB -0.328 41.761 42.059 0.051 0.000 0.903 115 L HN 0.080 nan 8.230 nan 0.000 0.435 116 R N -0.919 119.410 120.500 -0.285 0.000 2.236 116 R HA 0.026 4.368 4.340 0.003 0.000 0.208 116 R C 1.682 177.829 176.300 -0.255 0.000 1.036 116 R CA 0.468 56.328 56.100 -0.400 0.000 1.001 116 R CB -0.250 29.455 30.300 -0.992 0.000 0.896 116 R HN 0.322 nan 8.270 nan 0.000 0.464 117 L N 1.518 122.637 121.223 -0.173 0.000 2.675 117 L HA 0.049 4.391 4.340 0.003 0.000 0.239 117 L C 0.067 176.925 176.870 -0.020 0.000 1.151 117 L CA 0.219 55.039 54.840 -0.033 0.000 0.905 117 L CB -0.274 41.788 42.059 0.005 0.000 1.057 117 L HN 0.120 nan 8.230 nan 0.000 0.435 118 K N 0.124 120.501 120.400 -0.037 0.000 3.177 118 K HA -0.216 4.106 4.320 0.003 0.000 0.266 118 K C 0.280 176.877 176.600 -0.005 0.000 0.937 118 K CA 0.680 56.958 56.287 -0.015 0.000 0.702 118 K CB -1.635 30.864 32.500 -0.002 0.000 1.365 118 K HN 0.390 nan 8.250 nan 0.000 0.466 119 A N 0.461 123.274 122.820 -0.011 0.000 3.204 119 A HA 0.341 4.662 4.320 0.003 0.000 0.327 119 A C -1.252 176.329 177.584 -0.006 0.000 0.998 119 A CA -0.924 51.110 52.037 -0.006 0.000 0.891 119 A CB 0.501 19.496 19.000 -0.008 0.000 1.061 119 A HN 0.016 nan 8.150 nan 0.000 0.478 120 P HA -0.140 nan 4.420 nan 0.000 0.225 120 P C 1.318 178.635 177.300 0.028 0.000 1.148 120 P CA 0.509 63.626 63.100 0.028 0.000 0.779 120 P CB 0.271 31.993 31.700 0.037 0.000 0.780 121 L N 0.299 121.530 121.223 0.014 0.000 2.072 121 L HA -0.058 4.284 4.340 0.003 0.000 0.205 121 L C 2.304 179.172 176.870 -0.003 0.000 1.079 121 L CA 1.869 56.717 54.840 0.013 0.000 0.752 121 L CB -1.208 40.857 42.059 0.011 0.000 0.906 121 L HN 0.047 nan 8.230 nan 0.000 0.436 122 K N -0.529 119.858 120.400 -0.021 0.000 2.148 122 K HA -0.075 4.247 4.320 0.003 0.000 0.204 122 K C 2.102 178.639 176.600 -0.105 0.000 1.050 122 K CA 1.162 57.420 56.287 -0.049 0.000 0.942 122 K CB -0.045 32.427 32.500 -0.046 0.000 0.724 122 K HN 0.242 nan 8.250 nan 0.000 0.446 123 A N 1.978 124.738 122.820 -0.099 0.000 1.873 123 A HA -0.181 4.141 4.320 0.003 0.000 0.215 123 A C 2.070 179.561 177.584 -0.156 0.000 1.186 123 A CA 1.442 53.363 52.037 -0.194 0.000 0.616 123 A CB -0.346 18.634 19.000 -0.033 0.000 0.823 123 A HN 0.168 nan 8.150 nan 0.000 0.442 124 K N -0.359 120.074 120.400 0.054 0.000 2.063 124 K HA -0.203 4.119 4.320 0.003 0.000 0.208 124 K C 2.003 178.650 176.600 0.078 0.000 1.048 124 K CA 1.757 58.139 56.287 0.159 0.000 0.928 124 K CB -0.163 32.405 32.500 0.113 0.000 0.713 124 K HN 0.625 nan 8.250 nan 0.000 0.442 125 E N -0.254 119.943 120.200 -0.006 0.000 2.110 125 E HA -0.196 4.155 4.350 0.003 0.000 0.193 125 E C 2.097 178.663 176.600 -0.058 0.000 0.988 125 E CA 1.221 57.612 56.400 -0.013 0.000 0.804 125 E CB -0.008 29.681 29.700 -0.017 0.000 0.745 125 E HN 0.420 nan 8.360 nan 0.000 0.458 126 C N -0.055 119.127 119.300 -0.197 0.000 2.429 126 C HA -0.121 4.340 4.460 0.003 0.000 0.277 126 C C 2.312 177.170 174.990 -0.220 0.000 1.262 126 C CA 0.545 59.391 59.018 -0.287 0.000 1.733 126 C CB -1.089 26.336 27.740 -0.525 0.000 2.010 126 C HN 0.400 nan 8.230 nan 0.000 0.483 127 F N 0.945 120.879 119.950 -0.027 0.000 2.113 127 F HA -0.123 4.405 4.527 0.003 0.000 0.297 127 F C 2.497 178.306 175.800 0.014 0.000 1.103 127 F CA 1.469 59.477 58.000 0.013 0.000 1.248 127 F CB -0.641 38.380 39.000 0.034 0.000 0.999 127 F HN 0.240 nan 8.300 nan 0.000 0.475 128 E N 0.292 120.604 120.200 0.185 0.000 2.160 128 E HA -0.243 4.109 4.350 0.003 0.000 0.195 128 E C 2.031 178.664 176.600 0.055 0.000 0.991 128 E CA 1.032 57.491 56.400 0.098 0.000 0.810 128 E CB -0.248 29.496 29.700 0.074 0.000 0.742 128 E HN 0.247 nan 8.360 nan 0.000 0.466 129 L N 0.002 121.257 121.223 0.054 0.000 2.109 129 L HA -0.124 4.218 4.340 0.003 0.000 0.207 129 L C 2.088 178.940 176.870 -0.030 0.000 1.086 129 L CA 1.106 55.984 54.840 0.064 0.000 0.760 129 L CB -0.053 42.053 42.059 0.079 0.000 0.910 129 L HN -0.031 nan 8.230 nan 0.000 0.437 130 V N -0.424 119.477 119.914 -0.022 0.000 2.358 130 V HA -0.286 3.836 4.120 0.003 0.000 0.246 130 V C 2.417 178.425 176.094 -0.143 0.000 1.047 130 V CA 2.024 64.264 62.300 -0.099 0.000 1.035 130 V CB -0.413 31.450 31.823 0.067 0.000 0.658 130 V HN 0.378 nan 8.190 nan 0.000 0.452 131 I N -0.263 120.276 120.570 -0.052 0.000 2.361 131 I HA -0.290 3.882 4.170 0.003 0.000 0.251 131 I C 2.574 178.617 176.117 -0.124 0.000 1.133 131 I CA 1.714 62.976 61.300 -0.063 0.000 1.413 131 I CB -0.181 37.809 38.000 -0.016 0.000 1.073 131 I HN 0.402 nan 8.210 nan 0.000 0.424 132 Q N -0.285 119.418 119.800 -0.161 0.000 2.269 132 Q HA -0.137 4.204 4.340 0.003 0.000 0.201 132 Q C 1.394 177.119 176.000 -0.458 0.000 0.946 132 Q CA 1.254 56.888 55.803 -0.281 0.000 0.877 132 Q CB 0.260 28.825 28.738 -0.287 0.000 0.963 132 Q HN 0.594 nan 8.270 nan 0.000 0.472 133 H N -1.566 117.299 119.070 -0.343 0.000 3.241 133 H HA 0.284 4.842 4.556 0.003 0.000 0.260 133 H C -0.165 174.903 175.328 -0.433 0.000 1.084 133 H CA -0.009 55.797 56.048 -0.403 0.000 1.203 133 H CB 1.138 30.576 29.762 -0.539 0.000 1.524 133 H HN -0.031 nan 8.280 nan 0.000 0.521 134 S N 0.128 115.618 115.700 -0.350 0.000 2.584 134 S HA 0.105 4.577 4.470 0.003 0.000 0.273 134 S C 0.780 175.354 174.600 -0.044 0.000 1.311 134 S CA -0.390 57.718 58.200 -0.153 0.000 1.034 134 S CB 0.523 63.655 63.200 -0.113 0.000 0.939 134 S HN 0.480 nan 8.310 nan 0.000 0.513 135 N N 1.327 120.043 118.700 0.026 0.000 2.184 135 N HA 0.133 4.875 4.740 0.003 0.000 0.206 135 N C -0.993 174.525 175.510 0.014 0.000 1.151 135 N CA -0.156 52.906 53.050 0.020 0.000 0.878 135 N CB 0.389 38.902 38.487 0.043 0.000 1.014 135 N HN 0.504 nan 8.380 nan 0.000 0.512 136 D N 1.237 121.645 120.400 0.013 0.000 2.383 136 D HA -0.019 4.623 4.640 0.003 0.000 0.245 136 D C 0.916 177.197 176.300 -0.030 0.000 1.263 136 D CA 0.193 54.191 54.000 -0.003 0.000 0.936 136 D CB 0.958 41.755 40.800 -0.006 0.000 1.053 136 D HN 0.075 nan 8.370 nan 0.000 0.507 137 E N 3.650 123.836 120.200 -0.024 0.000 2.110 137 E HA -0.201 4.151 4.350 0.003 0.000 0.193 137 E C 1.690 178.262 176.600 -0.047 0.000 0.988 137 E CA 1.246 57.626 56.400 -0.032 0.000 0.804 137 E CB 0.084 29.771 29.700 -0.022 0.000 0.745 137 E HN 0.481 nan 8.360 nan 0.000 0.458 138 K N -0.253 120.119 120.400 -0.047 0.000 2.097 138 K HA -0.135 4.187 4.320 0.003 0.000 0.205 138 K C 2.100 178.631 176.600 -0.116 0.000 1.050 138 K CA 1.173 57.423 56.287 -0.062 0.000 0.938 138 K CB -0.209 32.265 32.500 -0.044 0.000 0.718 138 K HN 0.235 nan 8.250 nan 0.000 0.442 139 L N 1.803 122.942 121.223 -0.140 0.000 2.056 139 L HA -0.089 4.253 4.340 0.003 0.000 0.207 139 L C 2.013 178.747 176.870 -0.228 0.000 1.078 139 L CA 1.699 56.387 54.840 -0.253 0.000 0.749 139 L CB -0.261 41.669 42.059 -0.215 0.000 0.901 139 L HN 0.058 nan 8.230 nan 0.000 0.433 140 K N -0.420 119.904 120.400 -0.127 0.000 2.152 140 K HA -0.149 4.173 4.320 0.003 0.000 0.206 140 K C 2.064 178.618 176.600 -0.076 0.000 1.048 140 K CA 1.785 58.020 56.287 -0.087 0.000 0.933 140 K CB -0.268 32.193 32.500 -0.066 0.000 0.721 140 K HN 0.407 nan 8.250 nan 0.000 0.447 141 I N 1.085 121.606 120.570 -0.082 0.000 2.179 141 I HA -0.307 3.865 4.170 0.003 0.000 0.242 141 I C 2.174 178.255 176.117 -0.059 0.000 1.088 141 I CA 1.364 62.628 61.300 -0.061 0.000 1.357 141 I CB -0.196 37.773 38.000 -0.052 0.000 1.051 141 I HN 0.136 nan 8.210 nan 0.000 0.409 142 K N 0.976 121.302 120.400 -0.123 0.000 2.002 142 K HA -0.166 4.156 4.320 0.003 0.000 0.209 142 K C 2.299 178.922 176.600 0.038 0.000 1.048 142 K CA 1.642 57.871 56.287 -0.097 0.000 0.930 142 K CB -0.345 31.907 32.500 -0.414 0.000 0.714 142 K HN 0.294 nan 8.250 nan 0.000 0.438 143 A N 1.318 124.114 122.820 -0.041 0.000 1.908 143 A HA -0.273 4.049 4.320 0.003 0.000 0.218 143 A C 2.182 179.793 177.584 0.045 0.000 1.181 143 A CA 1.872 54.007 52.037 0.163 0.000 0.627 143 A CB -0.539 18.587 19.000 0.211 0.000 0.818 143 A HN 0.288 nan 8.150 nan 0.000 0.445 144 Q N 0.118 119.928 119.800 0.017 0.000 2.046 144 Q HA -0.086 4.256 4.340 0.003 0.000 0.200 144 Q C 2.196 178.185 176.000 -0.019 0.000 0.975 144 Q CA 2.233 58.035 55.803 -0.001 0.000 0.836 144 Q CB -0.574 28.158 28.738 -0.010 0.000 0.896 144 Q HN 0.511 nan 8.270 nan 0.000 0.428 145 S N -0.535 115.161 115.700 -0.008 0.000 2.420 145 S HA -0.159 4.313 4.470 0.003 0.000 0.237 145 S C 1.487 176.045 174.600 -0.071 0.000 1.023 145 S CA 1.184 59.368 58.200 -0.027 0.000 0.991 145 S CB -0.446 62.748 63.200 -0.010 0.000 0.792 145 S HN 0.452 nan 8.310 nan 0.000 0.488 146 Y N 1.337 121.493 120.300 -0.239 0.000 2.220 146 Y HA 0.055 4.608 4.550 0.004 0.000 0.291 146 Y C 2.062 177.739 175.900 -0.372 0.000 1.129 146 Y CA 0.825 58.678 58.100 -0.412 0.000 1.161 146 Y CB -0.320 37.583 38.460 -0.928 0.000 0.997 146 Y HN 0.149 nan 8.280 nan 0.000 0.522 147 L N -0.355 120.766 121.223 -0.169 0.000 2.012 147 L HA -0.285 4.057 4.340 0.003 0.000 0.210 147 L C 1.936 178.779 176.870 -0.044 0.000 1.073 147 L CA 1.544 56.348 54.840 -0.060 0.000 0.748 147 L CB -0.484 41.577 42.059 0.004 0.000 0.891 147 L HN 0.204 nan 8.230 nan 0.000 0.431 148 D N -0.065 120.302 120.400 -0.055 0.000 2.144 148 D HA -0.156 4.486 4.640 0.003 0.000 0.199 148 D C 2.132 178.391 176.300 -0.068 0.000 0.984 148 D CA 1.492 55.462 54.000 -0.050 0.000 0.834 148 D CB -0.010 40.761 40.800 -0.049 0.000 0.955 148 D HN 0.345 nan 8.370 nan 0.000 0.465 149 A N 0.271 123.024 122.820 -0.112 0.000 2.067 149 A HA -0.013 4.309 4.320 0.003 0.000 0.217 149 A C 2.271 179.792 177.584 -0.106 0.000 1.156 149 A CA 0.335 52.290 52.037 -0.137 0.000 0.683 149 A CB -0.364 18.494 19.000 -0.238 0.000 0.808 149 A HN 0.159 nan 8.150 nan 0.000 0.455 150 I N 0.035 120.560 120.570 -0.076 0.000 2.193 150 I HA -0.295 3.877 4.170 0.003 0.000 0.240 150 I C 2.785 178.893 176.117 -0.015 0.000 1.084 150 I CA 1.763 63.047 61.300 -0.026 0.000 1.365 150 I CB -0.603 37.412 38.000 0.025 0.000 1.064 150 I HN 0.572 nan 8.210 nan 0.000 0.410 151 Q N 0.301 120.094 119.800 -0.012 0.000 2.291 151 Q HA -0.078 4.264 4.340 0.003 0.000 0.205 151 Q C 0.023 176.013 176.000 -0.017 0.000 0.970 151 Q CA 0.912 56.710 55.803 -0.008 0.000 0.876 151 Q CB -0.442 28.295 28.738 -0.002 0.000 0.935 151 Q HN 0.274 nan 8.270 nan 0.000 0.455 152 D N 1.626 122.008 120.400 -0.029 0.000 2.367 152 D HA 0.167 4.809 4.640 0.003 0.000 0.255 152 D C -0.563 175.718 176.300 -0.032 0.000 1.300 152 D CA -0.027 53.953 54.000 -0.032 0.000 0.959 152 D CB 0.158 40.932 40.800 -0.043 0.000 1.064 152 D HN 0.127 nan 8.370 nan 0.000 0.509 153 I N 1.516 122.072 120.570 -0.022 0.000 8.182 153 I HA -0.340 3.832 4.170 0.003 0.000 0.126 153 I C 0.370 176.477 176.117 -0.016 0.000 1.835 153 I CA 0.248 61.537 61.300 -0.019 0.000 2.072 153 I CB -0.633 37.355 38.000 -0.021 0.000 3.753 153 I HN 0.339 nan 8.210 nan 0.000 0.180 154 K N 0.000 120.395 120.400 -0.009 0.000 2.780 154 K HA 0.000 4.322 4.320 0.003 0.000 0.191 154 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 154 K CB 0.000 32.501 32.500 0.001 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543