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_H 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 19.001 19.000 0.001 0.000 0.831 19 I N -0.712 119.858 120.570 0.001 0.000 4.519 19 I HA -0.421 3.749 4.170 0.001 0.000 0.056 19 I C 0.546 176.664 176.117 0.002 0.000 0.610 19 I CA 2.941 64.242 61.300 0.002 0.000 0.951 19 I CB -1.539 36.462 38.000 0.002 0.000 0.858 19 I HN 1.770 nan 8.210 nan 0.000 0.164 20 N N -0.430 118.271 118.700 0.002 0.000 4.875 20 N HA -0.257 4.484 4.740 0.001 0.000 0.299 20 N C 0.329 175.841 175.510 0.004 0.000 0.905 20 N CA 1.877 54.928 53.050 0.003 0.000 1.035 20 N CB -1.181 37.308 38.487 0.003 0.000 0.829 20 N HN 0.465 nan 8.380 nan 0.000 0.545 21 S N -1.044 114.659 115.700 0.004 0.000 2.931 21 S HA 0.620 5.090 4.470 0.001 0.000 0.251 21 S C 0.748 175.351 174.600 0.006 0.000 1.078 21 S CA 1.541 59.744 58.200 0.006 0.000 0.835 21 S CB -0.192 63.012 63.200 0.007 0.000 0.798 21 S HN 1.595 nan 8.310 nan 0.000 0.495 22 G N 0.949 109.752 108.800 0.006 0.000 2.318 22 G HA2 0.283 4.244 3.960 0.001 0.000 0.367 22 G HA3 0.283 4.244 3.960 0.001 0.000 0.367 22 G C -0.770 174.133 174.900 0.006 0.000 1.260 22 G CA -0.455 44.649 45.100 0.005 0.000 1.055 22 G HN 0.803 nan 8.290 nan 0.000 0.484 23 A N 0.907 123.730 122.820 0.005 0.000 2.666 23 A HA 0.710 5.031 4.320 0.001 0.000 0.301 23 A C 0.861 178.449 177.584 0.007 0.000 1.470 23 A CA 1.544 53.584 52.037 0.006 0.000 1.159 23 A CB -1.124 17.879 19.000 0.005 0.000 1.116 23 A HN 2.196 nan 8.150 nan 0.000 0.548 24 T N -1.074 113.485 114.554 0.008 0.000 2.681 24 T HA 0.734 5.084 4.350 0.001 0.000 0.296 24 T C -0.485 174.221 174.700 0.010 0.000 1.157 24 T CA -0.191 61.914 62.100 0.009 0.000 1.025 24 T CB 1.265 70.139 68.868 0.010 0.000 1.441 24 T HN 1.634 nan 8.240 nan 0.000 0.504 25 L N -1.934 119.296 121.223 0.013 0.000 4.963 25 L HA 0.264 4.605 4.340 0.001 0.000 0.271 25 L C -0.632 176.248 176.870 0.017 0.000 1.136 25 L CA -0.986 53.863 54.840 0.015 0.000 1.276 25 L CB -1.511 40.555 42.059 0.012 0.000 1.659 25 L HN 0.946 nan 8.230 nan 0.000 0.630 26 K N 2.175 122.586 120.400 0.019 0.000 4.868 26 K HA -0.144 4.176 4.320 0.001 0.000 0.314 26 K C 0.526 177.141 176.600 0.024 0.000 0.932 26 K CA 1.639 57.939 56.287 0.021 0.000 0.998 26 K CB -0.335 32.175 32.500 0.017 0.000 1.704 26 K HN 0.955 nan 8.250 nan 0.000 0.426 27 D N 0.801 121.219 120.400 0.031 0.000 2.278 27 D HA -0.021 4.619 4.640 0.001 0.000 0.240 27 D C 0.997 177.317 176.300 0.034 0.000 1.347 27 D CA 0.085 54.106 54.000 0.035 0.000 0.945 27 D CB 0.387 41.215 40.800 0.045 0.000 1.175 27 D HN 0.296 nan 8.370 nan 0.000 0.519 28 I N -1.575 119.016 120.570 0.035 0.000 5.698 28 I HA -0.250 3.921 4.170 0.001 0.000 0.126 28 I C 0.895 177.040 176.117 0.046 0.000 1.816 28 I CA -0.063 61.256 61.300 0.032 0.000 2.037 28 I CB -2.413 35.601 38.000 0.023 0.000 3.379 28 I HN 0.354 nan 8.210 nan 0.000 0.169 29 N N 1.358 120.101 118.700 0.071 0.000 2.364 29 N HA 0.064 4.804 4.740 0.001 0.000 0.183 29 N C 1.224 176.772 175.510 0.063 0.000 1.022 29 N CA 1.098 54.221 53.050 0.122 0.000 0.883 29 N CB 0.021 38.622 38.487 0.191 0.000 0.965 29 N HN 0.750 nan 8.380 nan 0.000 0.438 30 A N 1.176 124.002 122.820 0.009 0.000 2.591 30 A HA 0.027 4.347 4.320 0.001 0.000 0.244 30 A C 0.363 177.881 177.584 -0.110 0.000 1.031 30 A CA 0.405 52.397 52.037 -0.074 0.000 0.767 30 A CB -0.335 18.645 19.000 -0.035 0.000 0.942 30 A HN 0.222 nan 8.150 nan 0.000 0.514 31 I N 4.356 124.789 120.570 -0.230 0.000 2.377 31 I HA 0.262 4.433 4.170 0.001 0.000 0.293 31 I C -1.956 174.097 176.117 -0.106 0.000 0.987 31 I CA -2.059 59.144 61.300 -0.161 0.000 1.185 31 I CB 1.405 39.263 38.000 -0.237 0.000 1.341 31 I HN 0.459 nan 8.210 nan 0.000 0.455 32 P HA -0.007 nan 4.420 nan 0.000 0.267 32 P C -0.030 177.253 177.300 -0.029 0.000 1.195 32 P CA 0.044 63.126 63.100 -0.031 0.000 0.773 32 P CB 0.704 32.396 31.700 -0.014 0.000 0.837 33 D N 0.620 121.008 120.400 -0.020 0.000 2.149 33 D HA -0.148 4.493 4.640 0.001 0.000 0.201 33 D C 1.364 177.664 176.300 0.001 0.000 0.972 33 D CA 1.161 55.156 54.000 -0.009 0.000 0.835 33 D CB -0.419 40.377 40.800 -0.007 0.000 0.966 33 D HN 0.570 nan 8.370 nan 0.000 0.476 34 D N 0.112 120.511 120.400 -0.003 0.000 2.309 34 D HA -0.178 4.463 4.640 0.001 0.000 0.212 34 D C 1.879 178.179 176.300 -0.001 0.000 0.968 34 D CA 0.506 54.504 54.000 -0.003 0.000 0.882 34 D CB -0.209 40.589 40.800 -0.004 0.000 0.918 34 D HN 0.276 nan 8.370 nan 0.000 0.503 35 M N -0.772 118.830 119.600 0.004 0.000 2.447 35 M HA 0.062 4.543 4.480 0.001 0.000 0.266 35 M C 2.127 178.441 176.300 0.024 0.000 1.120 35 M CA 0.203 55.512 55.300 0.015 0.000 1.166 35 M CB 0.094 32.705 32.600 0.019 0.000 1.349 35 M HN -0.093 nan 8.290 nan 0.000 0.463 36 M N 1.219 120.832 119.600 0.023 0.000 2.149 36 M HA -0.231 4.250 4.480 0.001 0.000 0.261 36 M C 1.053 177.395 176.300 0.070 0.000 1.064 36 M CA 2.002 57.329 55.300 0.045 0.000 1.102 36 M CB -0.353 32.270 32.600 0.039 0.000 1.369 36 M HN 0.223 nan 8.290 nan 0.000 0.408 37 D N -0.021 120.414 120.400 0.059 0.000 2.117 37 D HA -0.140 4.501 4.640 0.001 0.000 0.198 37 D C 1.627 177.939 176.300 0.020 0.000 0.982 37 D CA 1.299 55.343 54.000 0.073 0.000 0.828 37 D CB -0.525 40.296 40.800 0.035 0.000 0.967 37 D HN 0.372 nan 8.370 nan 0.000 0.464 38 D N 0.379 120.751 120.400 -0.046 0.000 2.149 38 D HA -0.089 4.551 4.640 0.001 0.000 0.198 38 D C 2.248 178.414 176.300 -0.223 0.000 0.990 38 D CA 0.352 54.248 54.000 -0.174 0.000 0.839 38 D CB -0.162 40.577 40.800 -0.101 0.000 0.948 38 D HN 0.284 nan 8.370 nan 0.000 0.460 39 I N -0.092 120.440 120.570 -0.064 0.000 2.179 39 I HA -0.297 3.873 4.170 0.001 0.000 0.242 39 I C 2.289 178.266 176.117 -0.234 0.000 1.088 39 I CA 0.868 62.091 61.300 -0.127 0.000 1.357 39 I CB -0.340 37.632 38.000 -0.048 0.000 1.051 39 I HN 0.005 nan 8.210 nan 0.000 0.409 40 Y N 1.949 122.115 120.300 -0.222 0.000 2.114 40 Y HA -0.312 4.239 4.550 0.001 0.000 0.282 40 Y C 2.853 178.624 175.900 -0.215 0.000 1.165 40 Y CA 1.749 59.739 58.100 -0.184 0.000 1.148 40 Y CB -0.506 37.973 38.460 0.031 0.000 0.972 40 Y HN 0.059 nan 8.280 nan 0.000 0.504 41 S N -0.512 115.043 115.700 -0.241 0.000 2.365 41 S HA -0.258 4.213 4.470 0.001 0.000 0.225 41 S C 1.805 176.187 174.600 -0.363 0.000 1.039 41 S CA 1.832 59.836 58.200 -0.327 0.000 1.033 41 S CB -0.794 62.183 63.200 -0.371 0.000 0.887 41 S HN 0.646 nan 8.310 nan 0.000 0.447 42 Y N 1.476 121.517 120.300 -0.433 0.000 2.200 42 Y HA -0.115 4.435 4.550 0.001 0.000 0.290 42 Y C 2.710 178.208 175.900 -0.669 0.000 1.137 42 Y CA 0.598 58.311 58.100 -0.645 0.000 1.163 42 Y CB -0.558 37.158 38.460 -1.241 0.000 0.988 42 Y HN 0.276 nan 8.280 nan 0.000 0.518 43 A N -0.342 122.122 122.820 -0.593 0.000 1.908 43 A HA -0.258 4.063 4.320 0.001 0.000 0.218 43 A C 1.941 179.443 177.584 -0.136 0.000 1.181 43 A CA 1.736 53.445 52.037 -0.547 0.000 0.627 43 A CB -1.195 17.067 19.000 -1.229 0.000 0.818 43 A HN 0.523 nan 8.150 nan 0.000 0.445 44 Y N 0.641 120.765 120.300 -0.293 0.000 2.133 44 Y HA -0.167 4.383 4.550 0.001 0.000 0.287 44 Y C 2.197 178.189 175.900 0.153 0.000 1.134 44 Y CA 1.565 59.645 58.100 -0.035 0.000 1.133 44 Y CB -0.575 37.758 38.460 -0.213 0.000 0.987 44 Y HN 0.360 nan 8.280 nan 0.000 0.502 45 D N -0.672 119.866 120.400 0.230 0.000 2.116 45 D HA -0.227 4.413 4.640 0.001 0.000 0.193 45 D C 2.212 178.744 176.300 0.387 0.000 0.998 45 D CA 1.616 55.780 54.000 0.274 0.000 0.836 45 D CB -0.635 40.374 40.800 0.349 0.000 0.951 45 D HN 0.383 nan 8.370 nan 0.000 0.449 46 F N -1.069 118.964 119.950 0.139 0.000 2.407 46 F HA -0.090 4.438 4.527 0.001 0.000 0.299 46 F C 2.173 178.076 175.800 0.170 0.000 1.097 46 F CA 0.046 58.139 58.000 0.156 0.000 1.422 46 F CB -0.094 39.043 39.000 0.229 0.000 1.067 46 F HN 0.022 nan 8.300 nan 0.000 0.539 47 Y N 1.369 121.827 120.300 0.263 0.000 2.114 47 Y HA -0.262 4.289 4.550 0.001 0.000 0.284 47 Y C 2.371 178.294 175.900 0.039 0.000 1.119 47 Y CA 1.449 59.643 58.100 0.157 0.000 1.108 47 Y CB -0.401 38.175 38.460 0.193 0.000 0.995 47 Y HN -0.124 nan 8.280 nan 0.000 0.491 48 N N 0.923 119.552 118.700 -0.120 0.000 2.037 48 N HA -0.216 4.524 4.740 0.001 0.000 0.196 48 N C 1.245 176.663 175.510 -0.154 0.000 1.034 48 N CA 1.918 54.828 53.050 -0.232 0.000 0.861 48 N CB -0.550 37.831 38.487 -0.176 0.000 1.039 48 N HN 0.334 nan 8.380 nan 0.000 0.427 49 K N 0.346 120.705 120.400 -0.068 0.000 2.632 49 K HA 0.082 4.402 4.320 0.001 0.000 0.196 49 K C 1.022 177.571 176.600 -0.085 0.000 1.023 49 K CA 0.415 56.658 56.287 -0.074 0.000 1.098 49 K CB -0.345 32.110 32.500 -0.075 0.000 0.862 49 K HN 0.379 nan 8.250 nan 0.000 0.504 50 G N 1.340 110.083 108.800 -0.095 0.000 2.245 50 G HA2 -0.367 3.594 3.960 0.001 0.000 0.264 50 G HA3 -0.367 3.594 3.960 0.001 0.000 0.264 50 G C 0.152 175.032 174.900 -0.035 0.000 0.985 50 G CA -0.008 45.041 45.100 -0.085 0.000 0.625 50 G HN 0.394 nan 8.290 nan 0.000 0.536 51 R N 0.869 121.355 120.500 -0.022 0.000 2.878 51 R HA 0.317 4.658 4.340 0.001 0.000 0.239 51 R C 1.482 177.848 176.300 0.109 0.000 1.515 51 R CA -0.576 55.523 56.100 -0.001 0.000 1.210 51 R CB 0.016 30.251 30.300 -0.108 0.000 1.209 51 R HN 0.228 nan 8.270 nan 0.000 0.610 52 I N 1.757 122.383 120.570 0.092 0.000 2.110 52 I HA -0.237 3.934 4.170 0.001 0.000 0.236 52 I C 1.831 178.017 176.117 0.115 0.000 1.068 52 I CA 1.578 62.962 61.300 0.140 0.000 1.333 52 I CB -0.629 37.428 38.000 0.094 0.000 1.054 52 I HN 0.513 nan 8.210 nan 0.000 0.402 53 E N 0.566 120.798 120.200 0.053 0.000 2.171 53 E HA -0.245 4.106 4.350 0.001 0.000 0.197 53 E C 1.928 178.536 176.600 0.013 0.000 0.997 53 E CA 1.288 57.698 56.400 0.016 0.000 0.810 53 E CB -0.123 29.575 29.700 -0.004 0.000 0.738 53 E HN 0.595 nan 8.360 nan 0.000 0.467 54 E N 0.507 120.745 120.200 0.063 0.000 2.152 54 E HA -0.097 4.253 4.350 0.001 0.000 0.192 54 E C 2.002 178.633 176.600 0.051 0.000 0.983 54 E CA 0.831 57.273 56.400 0.071 0.000 0.818 54 E CB -0.034 29.820 29.700 0.256 0.000 0.758 54 E HN 0.236 nan 8.360 nan 0.000 0.467 55 A N 1.561 124.517 122.820 0.228 0.000 2.016 55 A HA -0.159 4.161 4.320 0.001 0.000 0.217 55 A C 2.032 179.730 177.584 0.190 0.000 1.162 55 A CA 0.961 53.152 52.037 0.258 0.000 0.662 55 A CB -0.297 18.964 19.000 0.434 0.000 0.812 55 A HN 0.250 nan 8.150 nan 0.000 0.450 56 E N 0.214 120.485 120.200 0.118 0.000 2.265 56 E HA -0.116 4.235 4.350 0.001 0.000 0.196 56 E C 1.487 178.104 176.600 0.027 0.000 0.996 56 E CA 1.325 57.758 56.400 0.055 0.000 0.832 56 E CB -0.082 29.574 29.700 -0.073 0.000 0.756 56 E HN 0.366 nan 8.360 nan 0.000 0.491 57 V N 0.362 120.230 119.914 -0.076 0.000 2.256 57 V HA -0.188 3.933 4.120 0.001 0.000 0.240 57 V C 1.963 178.016 176.094 -0.068 0.000 1.036 57 V CA 1.527 63.745 62.300 -0.138 0.000 1.008 57 V CB -0.802 30.824 31.823 -0.329 0.000 0.648 57 V HN 0.242 nan 8.190 nan 0.000 0.453 58 F N 0.080 119.946 119.950 -0.138 0.000 2.141 58 F HA -0.223 4.304 4.527 0.001 0.000 0.300 58 F C 2.156 177.875 175.800 -0.136 0.000 1.079 58 F CA 1.615 59.476 58.000 -0.232 0.000 1.264 58 F CB -1.191 37.539 39.000 -0.450 0.000 1.011 58 F HN 0.074 nan 8.300 nan 0.000 0.487 59 F N -0.599 119.461 119.950 0.183 0.000 2.098 59 F HA -0.094 4.434 4.527 0.001 0.000 0.294 59 F C 2.642 178.502 175.800 0.100 0.000 1.107 59 F CA 1.147 59.214 58.000 0.112 0.000 1.234 59 F CB -0.565 38.466 39.000 0.053 0.000 1.002 59 F HN -0.278 nan 8.300 nan 0.000 0.472 60 R N -0.140 120.518 120.500 0.262 0.000 2.170 60 R HA -0.238 4.103 4.340 0.001 0.000 0.242 60 R C 2.150 178.548 176.300 0.163 0.000 1.145 60 R CA 1.451 57.662 56.100 0.185 0.000 0.984 60 R CB -0.539 29.838 30.300 0.129 0.000 0.869 60 R HN 0.336 nan 8.270 nan 0.000 0.455 61 F N 0.719 120.689 119.950 0.033 0.000 2.098 61 F HA -0.099 4.428 4.527 0.001 0.000 0.294 61 F C 1.856 177.663 175.800 0.010 0.000 1.107 61 F CA 1.284 59.283 58.000 -0.001 0.000 1.234 61 F CB -0.287 38.734 39.000 0.035 0.000 1.002 61 F HN -0.076 nan 8.300 nan 0.000 0.472 62 L N -0.527 120.786 121.223 0.151 0.000 2.079 62 L HA -0.314 4.026 4.340 0.001 0.000 0.210 62 L C 2.519 179.353 176.870 -0.059 0.000 1.081 62 L CA 1.261 56.020 54.840 -0.135 0.000 0.752 62 L CB -0.913 40.835 42.059 -0.519 0.000 0.896 62 L HN 0.334 nan 8.230 nan 0.000 0.433 63 C N -0.567 118.771 119.300 0.063 0.000 2.457 63 C HA -0.053 4.408 4.460 0.001 0.000 0.278 63 C C 2.692 177.761 174.990 0.132 0.000 1.309 63 C CA 0.034 59.136 59.018 0.139 0.000 1.735 63 C CB -0.511 27.329 27.740 0.166 0.000 1.992 63 C HN 0.430 nan 8.230 nan 0.000 0.493 64 I N -0.341 120.212 120.570 -0.028 0.000 2.208 64 I HA -0.238 3.932 4.170 0.001 0.000 0.245 64 I C 2.341 178.319 176.117 -0.232 0.000 1.097 64 I CA 1.834 63.028 61.300 -0.177 0.000 1.363 64 I CB -0.404 37.387 38.000 -0.349 0.000 1.051 64 I HN 0.321 nan 8.210 nan 0.000 0.413 65 Y N 0.543 120.725 120.300 -0.198 0.000 2.144 65 Y HA -0.137 4.414 4.550 0.001 0.000 0.272 65 Y C 1.441 177.337 175.900 -0.006 0.000 1.092 65 Y CA 0.997 59.010 58.100 -0.145 0.000 1.080 65 Y CB -0.451 37.877 38.460 -0.220 0.000 1.003 65 Y HN 0.010 nan 8.280 nan 0.000 0.477 66 D N -0.250 120.308 120.400 0.264 0.000 2.518 66 D HA 0.032 4.672 4.640 0.001 0.000 0.230 66 D C 0.399 176.836 176.300 0.227 0.000 1.138 66 D CA -0.241 53.914 54.000 0.259 0.000 0.964 66 D CB -0.516 40.476 40.800 0.320 0.000 1.011 66 D HN 0.123 nan 8.370 nan 0.000 0.517 67 F N 2.061 121.958 119.950 -0.090 0.000 2.502 67 F HA 0.024 4.551 4.527 0.001 0.000 0.298 67 F C 0.435 176.041 175.800 -0.324 0.000 1.111 67 F CA 0.717 58.566 58.000 -0.252 0.000 1.445 67 F CB 0.071 38.791 39.000 -0.467 0.000 1.081 67 F HN 0.294 nan 8.300 nan 0.000 0.558 68 Y N -0.116 120.267 120.300 0.138 0.000 2.718 68 Y HA 0.172 4.722 4.550 0.000 0.000 0.322 68 Y C 0.373 176.225 175.900 -0.080 0.000 1.122 68 Y CA -0.643 57.476 58.100 0.032 0.000 1.348 68 Y CB -0.644 37.867 38.460 0.085 0.000 1.174 68 Y HN -0.093 nan 8.280 nan 0.000 0.523 69 N N 0.596 119.248 118.700 -0.080 0.000 2.457 69 N HA 0.101 4.842 4.740 0.001 0.000 0.250 69 N C 0.870 176.226 175.510 -0.256 0.000 0.982 69 N CA 0.070 52.974 53.050 -0.243 0.000 0.941 69 N CB 1.562 39.711 38.487 -0.563 0.000 1.120 69 N HN 0.077 nan 8.380 nan 0.000 0.505 70 V N 2.915 122.714 119.914 -0.191 0.000 2.324 70 V HA -0.230 3.891 4.120 0.001 0.000 0.250 70 V C 1.631 177.641 176.094 -0.140 0.000 1.060 70 V CA 1.589 63.812 62.300 -0.129 0.000 1.042 70 V CB -0.295 31.486 31.823 -0.071 0.000 0.650 70 V HN 0.618 nan 8.190 nan 0.000 0.450 71 D N -0.857 119.395 120.400 -0.246 0.000 2.144 71 D HA -0.167 4.474 4.640 0.001 0.000 0.199 71 D C 2.116 178.410 176.300 -0.009 0.000 0.984 71 D CA 1.673 55.551 54.000 -0.202 0.000 0.834 71 D CB -0.206 40.324 40.800 -0.449 0.000 0.955 71 D HN 0.641 nan 8.370 nan 0.000 0.465 72 Y N 0.396 120.664 120.300 -0.054 0.000 2.220 72 Y HA -0.065 4.485 4.550 0.001 0.000 0.291 72 Y C 2.568 178.424 175.900 -0.073 0.000 1.129 72 Y CA -0.219 57.921 58.100 0.067 0.000 1.161 72 Y CB 0.074 38.573 38.460 0.064 0.000 0.997 72 Y HN -0.088 nan 8.280 nan 0.000 0.522 73 I N -0.240 120.299 120.570 -0.051 0.000 2.226 73 I HA -0.285 3.885 4.170 0.001 0.000 0.245 73 I C 2.197 178.204 176.117 -0.183 0.000 1.100 73 I CA 1.413 62.602 61.300 -0.184 0.000 1.374 73 I CB -0.744 37.096 38.000 -0.266 0.000 1.057 73 I HN 0.372 nan 8.210 nan 0.000 0.413 74 M N 0.626 120.159 119.600 -0.111 0.000 2.117 74 M HA -0.106 4.375 4.480 0.001 0.000 0.262 74 M C 2.427 178.585 176.300 -0.236 0.000 1.065 74 M CA 1.743 56.998 55.300 -0.075 0.000 1.114 74 M CB -1.804 30.832 32.600 0.061 0.000 1.361 74 M HN 0.271 nan 8.290 nan 0.000 0.408 75 G N 0.556 109.143 108.800 -0.355 0.000 2.480 75 G HA2 -0.237 3.724 3.960 0.001 0.000 0.216 75 G HA3 -0.237 3.724 3.960 0.001 0.000 0.216 75 G C 1.501 175.738 174.900 -1.105 0.000 1.200 75 G CA 0.866 45.360 45.100 -1.009 0.000 0.782 75 G HN 0.373 nan 8.290 nan 0.000 0.554 76 L N 1.571 122.351 121.223 -0.738 0.000 2.042 76 L HA 0.052 4.392 4.340 0.001 0.000 0.210 76 L C 3.102 179.838 176.870 -0.224 0.000 1.076 76 L CA 2.204 56.833 54.840 -0.352 0.000 0.749 76 L CB -0.978 41.057 42.059 -0.039 0.000 0.893 76 L HN 0.280 nan 8.230 nan 0.000 0.432 77 A N -0.739 121.912 122.820 -0.282 0.000 1.933 77 A HA -0.088 4.233 4.320 0.001 0.000 0.218 77 A C 2.431 179.827 177.584 -0.313 0.000 1.175 77 A CA 1.690 53.494 52.037 -0.388 0.000 0.628 77 A CB -1.088 17.308 19.000 -1.007 0.000 0.814 77 A HN 0.548 nan 8.150 nan 0.000 0.444 78 A N -0.389 122.258 122.820 -0.289 0.000 2.024 78 A HA -0.059 4.261 4.320 0.001 0.000 0.220 78 A C 2.073 179.605 177.584 -0.087 0.000 1.164 78 A CA 1.501 53.461 52.037 -0.129 0.000 0.643 78 A CB -0.495 18.381 19.000 -0.208 0.000 0.806 78 A HN 0.529 nan 8.150 nan 0.000 0.451 79 I N -2.516 117.934 120.570 -0.201 0.000 2.339 79 I HA -0.168 4.003 4.170 0.001 0.000 0.245 79 I C 2.115 178.148 176.117 -0.140 0.000 1.096 79 I CA 0.981 62.195 61.300 -0.143 0.000 1.408 79 I CB -0.362 37.504 38.000 -0.224 0.000 1.092 79 I HN 0.385 nan 8.210 nan 0.000 0.423 80 Y N 0.822 121.066 120.300 -0.092 0.000 2.384 80 Y HA -0.277 4.274 4.550 0.002 0.000 0.289 80 Y C 2.713 178.532 175.900 -0.135 0.000 1.152 80 Y CA 1.203 59.240 58.100 -0.105 0.000 1.258 80 Y CB -0.169 38.225 38.460 -0.111 0.000 0.979 80 Y HN 0.280 nan 8.280 nan 0.000 0.549 81 Q N 0.227 120.070 119.800 0.072 0.000 2.123 81 Q HA -0.099 4.241 4.340 0.001 0.000 0.196 81 Q C 2.065 178.092 176.000 0.044 0.000 0.958 81 Q CA 1.031 56.894 55.803 0.100 0.000 0.841 81 Q CB -0.004 28.892 28.738 0.264 0.000 0.915 81 Q HN 0.532 nan 8.270 nan 0.000 0.455 82 I N 0.690 121.303 120.570 0.071 0.000 2.252 82 I HA -0.244 3.927 4.170 0.001 0.000 0.245 82 I C 1.809 177.917 176.117 -0.014 0.000 1.102 82 I CA 1.125 62.469 61.300 0.072 0.000 1.385 82 I CB -0.238 37.833 38.000 0.119 0.000 1.064 82 I HN 0.061 nan 8.210 nan 0.000 0.414 83 K N 1.091 121.457 120.400 -0.057 0.000 2.574 83 K HA -0.062 4.259 4.320 0.001 0.000 0.193 83 K C 0.025 176.521 176.600 -0.173 0.000 1.035 83 K CA 0.383 56.623 56.287 -0.079 0.000 0.982 83 K CB -0.071 32.389 32.500 -0.066 0.000 0.795 83 K HN 0.289 nan 8.250 nan 0.000 0.491 84 E N 0.061 120.038 120.200 -0.371 0.000 2.791 84 E HA -0.244 4.106 4.350 0.001 0.000 0.271 84 E C -0.817 175.293 176.600 -0.816 0.000 1.044 84 E CA 0.500 56.397 56.400 -0.838 0.000 0.814 84 E CB -1.389 28.119 29.700 -0.319 0.000 1.400 84 E HN 0.471 nan 8.360 nan 0.000 0.423 85 Q N -0.354 119.145 119.800 -0.502 0.000 3.008 85 Q HA 0.254 4.594 4.340 0.001 0.000 0.307 85 Q C 0.587 176.484 176.000 -0.172 0.000 1.273 85 Q CA -0.347 55.323 55.803 -0.222 0.000 1.091 85 Q CB 0.005 28.744 28.738 0.002 0.000 1.393 85 Q HN 0.253 nan 8.270 nan 0.000 0.521 86 F N 0.244 120.235 119.950 0.068 0.000 2.171 86 F HA -0.261 4.266 4.527 0.000 0.000 0.300 86 F C 2.485 178.307 175.800 0.037 0.000 1.090 86 F CA 0.887 58.927 58.000 0.067 0.000 1.293 86 F CB 0.131 39.169 39.000 0.063 0.000 1.013 86 F HN 0.387 nan 8.300 nan 0.000 0.486 87 Q N 0.971 120.874 119.800 0.172 0.000 2.061 87 Q HA -0.230 4.111 4.340 0.001 0.000 0.204 87 Q C 2.008 178.014 176.000 0.010 0.000 0.984 87 Q CA 1.893 57.746 55.803 0.084 0.000 0.846 87 Q CB -0.456 28.311 28.738 0.048 0.000 0.902 87 Q HN 0.483 nan 8.270 nan 0.000 0.421 88 Q N -0.797 118.956 119.800 -0.079 0.000 2.079 88 Q HA -0.075 4.266 4.340 0.001 0.000 0.200 88 Q C 2.080 177.953 176.000 -0.211 0.000 0.974 88 Q CA 1.276 56.937 55.803 -0.238 0.000 0.840 88 Q CB -0.295 28.120 28.738 -0.539 0.000 0.898 88 Q HN 0.495 nan 8.270 nan 0.000 0.430 89 A N 1.399 124.167 122.820 -0.086 0.000 1.940 89 A HA -0.137 4.184 4.320 0.001 0.000 0.219 89 A C 2.323 179.911 177.584 0.006 0.000 1.176 89 A CA 1.673 53.688 52.037 -0.037 0.000 0.631 89 A CB -0.701 18.373 19.000 0.125 0.000 0.814 89 A HN 0.396 nan 8.150 nan 0.000 0.446 90 A N -0.067 122.845 122.820 0.153 0.000 1.930 90 A HA -0.134 4.186 4.320 0.001 0.000 0.217 90 A C 1.679 179.343 177.584 0.134 0.000 1.175 90 A CA 1.680 53.848 52.037 0.219 0.000 0.627 90 A CB -0.432 18.661 19.000 0.155 0.000 0.815 90 A HN 0.484 nan 8.150 nan 0.000 0.443 91 D N -0.083 120.345 120.400 0.046 0.000 2.224 91 D HA -0.048 4.593 4.640 0.001 0.000 0.205 91 D C 1.897 178.220 176.300 0.040 0.000 0.965 91 D CA 0.672 54.694 54.000 0.037 0.000 0.852 91 D CB -0.180 40.620 40.800 -0.000 0.000 0.947 91 D HN 0.441 nan 8.370 nan 0.000 0.494 92 L N -0.214 120.994 121.223 -0.026 0.000 2.044 92 L HA -0.162 4.179 4.340 0.001 0.000 0.205 92 L C 2.366 179.216 176.870 -0.033 0.000 1.075 92 L CA 0.788 55.586 54.840 -0.069 0.000 0.747 92 L CB -0.338 41.610 42.059 -0.185 0.000 0.903 92 L HN -0.017 nan 8.230 nan 0.000 0.435 93 Y N 0.078 120.404 120.300 0.043 0.000 2.193 93 Y HA -0.303 4.247 4.550 0.000 0.000 0.285 93 Y C 2.626 178.581 175.900 0.091 0.000 1.166 93 Y CA 0.976 59.114 58.100 0.062 0.000 1.181 93 Y CB -1.077 37.422 38.460 0.065 0.000 0.976 93 Y HN 0.174 nan 8.280 nan 0.000 0.520 94 A N -0.412 122.552 122.820 0.240 0.000 1.927 94 A HA -0.212 4.109 4.320 0.001 0.000 0.220 94 A C 2.474 180.166 177.584 0.180 0.000 1.185 94 A CA 2.408 54.565 52.037 0.199 0.000 0.639 94 A CB -1.238 17.844 19.000 0.137 0.000 0.820 94 A HN 0.267 nan 8.150 nan 0.000 0.451 95 V N -0.560 119.436 119.914 0.136 0.000 2.379 95 V HA -0.135 3.985 4.120 0.001 0.000 0.245 95 V C 2.996 179.137 176.094 0.079 0.000 1.044 95 V CA 1.613 63.977 62.300 0.106 0.000 1.036 95 V CB -1.112 30.783 31.823 0.120 0.000 0.664 95 V HN 0.620 nan 8.190 nan 0.000 0.453 96 A N -0.814 122.061 122.820 0.093 0.000 2.024 96 A HA -0.240 4.081 4.320 0.001 0.000 0.220 96 A C 2.116 179.790 177.584 0.151 0.000 1.164 96 A CA 2.053 54.146 52.037 0.094 0.000 0.643 96 A CB -0.623 18.466 19.000 0.149 0.000 0.806 96 A HN 0.626 nan 8.150 nan 0.000 0.451 97 F N -0.309 119.645 119.950 0.007 0.000 2.446 97 F HA 0.268 4.796 4.527 0.000 0.000 0.292 97 F C 2.348 178.103 175.800 -0.075 0.000 1.096 97 F CA 0.762 58.726 58.000 -0.060 0.000 1.438 97 F CB 0.053 39.004 39.000 -0.082 0.000 1.107 97 F HN 0.234 nan 8.300 nan 0.000 0.546 98 A N 0.984 123.679 122.820 -0.209 0.000 1.972 98 A HA -0.103 4.218 4.320 0.001 0.000 0.219 98 A C 1.979 179.441 177.584 -0.204 0.000 1.169 98 A CA 1.510 53.379 52.037 -0.280 0.000 0.635 98 A CB -1.057 17.882 19.000 -0.102 0.000 0.810 98 A HN 0.503 nan 8.150 nan 0.000 0.446 99 L N -0.383 120.781 121.223 -0.099 0.000 2.554 99 L HA 0.101 4.441 4.340 0.001 0.000 0.226 99 L C 1.493 178.305 176.870 -0.096 0.000 1.137 99 L CA 0.036 54.835 54.840 -0.069 0.000 0.863 99 L CB -0.417 41.636 42.059 -0.011 0.000 0.985 99 L HN 0.393 nan 8.230 nan 0.000 0.451 100 G N 1.821 110.539 108.800 -0.136 0.000 2.396 100 G HA2 0.107 4.068 3.960 0.001 0.000 0.292 100 G HA3 0.107 4.068 3.960 0.001 0.000 0.292 100 G C 0.408 175.210 174.900 -0.163 0.000 1.106 100 G CA -0.496 44.548 45.100 -0.094 0.000 1.055 100 G HN 0.347 nan 8.290 nan 0.000 0.424 101 K N 2.662 123.011 120.400 -0.084 0.000 2.360 101 K HA -0.001 4.320 4.320 0.001 0.000 0.225 101 K C -0.053 176.534 176.600 -0.020 0.000 1.246 101 K CA -0.477 55.770 56.287 -0.067 0.000 1.198 101 K CB -0.352 32.127 32.500 -0.034 0.000 1.348 101 K HN 0.338 nan 8.250 nan 0.000 0.232 102 N N 1.577 120.247 118.700 -0.049 0.000 2.738 102 N HA -0.161 4.580 4.740 0.001 0.000 0.249 102 N C -1.322 174.270 175.510 0.137 0.000 1.047 102 N CA 1.282 54.377 53.050 0.074 0.000 0.707 102 N CB -0.909 37.681 38.487 0.171 0.000 0.937 102 N HN 0.756 nan 8.380 nan 0.000 0.545 103 D N -0.439 120.012 120.400 0.086 0.000 2.349 103 D HA 0.243 4.884 4.640 0.001 0.000 0.232 103 D C 0.288 176.611 176.300 0.038 0.000 1.071 103 D CA -0.343 53.728 54.000 0.119 0.000 0.832 103 D CB 0.268 41.129 40.800 0.101 0.000 1.086 103 D HN 0.209 nan 8.370 nan 0.000 0.504 104 Y N 1.884 122.218 120.300 0.056 0.000 2.457 104 Y HA 0.040 4.590 4.550 0.000 0.000 0.263 104 Y C 2.272 178.094 175.900 -0.130 0.000 1.164 104 Y CA 0.046 58.079 58.100 -0.113 0.000 1.274 104 Y CB 0.562 38.965 38.460 -0.095 0.000 1.097 104 Y HN 0.359 nan 8.280 nan 0.000 0.523 105 T N 1.255 115.835 114.554 0.043 0.000 2.635 105 T HA -0.174 4.176 4.350 0.001 0.000 0.267 105 T C -0.477 174.207 174.700 -0.026 0.000 1.040 105 T CA 1.777 63.885 62.100 0.012 0.000 1.156 105 T CB -1.227 67.701 68.868 0.100 0.000 0.863 105 T HN 0.182 nan 8.240 nan 0.000 0.430 106 P HA -0.037 nan 4.420 nan 0.000 0.217 106 P C 1.510 178.662 177.300 -0.248 0.000 1.148 106 P CA 0.635 63.716 63.100 -0.032 0.000 0.828 106 P CB -0.195 31.600 31.700 0.158 0.000 0.783 107 V N -1.460 118.259 119.914 -0.325 0.000 2.591 107 V HA -0.175 3.946 4.120 0.001 0.000 0.249 107 V C 2.089 178.012 176.094 -0.286 0.000 1.053 107 V CA 1.256 63.338 62.300 -0.363 0.000 1.068 107 V CB -1.178 30.378 31.823 -0.446 0.000 0.689 107 V HN 0.045 nan 8.190 nan 0.000 0.462 108 F N 0.638 120.364 119.950 -0.374 0.000 2.102 108 F HA -0.228 4.299 4.527 0.001 0.000 0.298 108 F C 2.607 178.121 175.800 -0.476 0.000 1.105 108 F CA 2.019 59.788 58.000 -0.386 0.000 1.239 108 F CB -0.273 38.496 39.000 -0.384 0.000 0.991 108 F HN 0.261 nan 8.300 nan 0.000 0.474 109 H N -0.535 118.239 119.070 -0.493 0.000 2.389 109 H HA -0.080 4.476 4.556 0.001 0.000 0.299 109 H C 2.187 177.166 175.328 -0.582 0.000 1.081 109 H CA 1.788 57.428 56.048 -0.678 0.000 1.345 109 H CB -1.094 28.137 29.762 -0.885 0.000 1.393 109 H HN 0.269 nan 8.280 nan 0.000 0.520 110 T N 0.133 114.434 114.554 -0.421 0.000 2.897 110 T HA -0.107 4.244 4.350 0.001 0.000 0.271 110 T C 2.246 176.748 174.700 -0.330 0.000 1.084 110 T CA 0.960 62.929 62.100 -0.218 0.000 1.123 110 T CB -0.447 68.338 68.868 -0.138 0.000 0.865 110 T HN 0.541 nan 8.240 nan 0.000 0.496 111 G N 0.938 109.381 108.800 -0.595 0.000 2.404 111 G HA2 -0.169 3.791 3.960 0.001 0.000 0.214 111 G HA3 -0.169 3.791 3.960 0.001 0.000 0.214 111 G C 1.458 176.033 174.900 -0.542 0.000 1.189 111 G CA 0.366 44.906 45.100 -0.933 0.000 0.789 111 G HN 0.430 nan 8.290 nan 0.000 0.533 112 Q N -0.587 118.929 119.800 -0.472 0.000 2.112 112 Q HA -0.164 4.176 4.340 0.001 0.000 0.206 112 Q C 2.763 178.665 176.000 -0.164 0.000 0.987 112 Q CA 1.654 57.322 55.803 -0.226 0.000 0.858 112 Q CB -0.352 28.247 28.738 -0.232 0.000 0.905 112 Q HN 0.532 nan 8.270 nan 0.000 0.420 113 C N 0.323 119.544 119.300 -0.132 0.000 2.473 113 C HA -0.115 4.345 4.460 0.001 0.000 0.279 113 C C 2.482 177.383 174.990 -0.149 0.000 1.250 113 C CA 0.435 59.405 59.018 -0.080 0.000 1.713 113 C CB -0.789 27.032 27.740 0.135 0.000 2.066 113 C HN 0.535 nan 8.230 nan 0.000 0.474 114 Q N 0.187 119.917 119.800 -0.118 0.000 2.376 114 Q HA -0.134 4.207 4.340 0.001 0.000 0.211 114 Q C 2.002 177.945 176.000 -0.094 0.000 0.986 114 Q CA 1.061 56.806 55.803 -0.097 0.000 0.886 114 Q CB -0.459 28.208 28.738 -0.117 0.000 0.927 114 Q HN 0.551 nan 8.270 nan 0.000 0.457 115 L N 0.375 121.534 121.223 -0.107 0.000 2.068 115 L HA -0.077 4.264 4.340 0.001 0.000 0.204 115 L C 2.155 178.950 176.870 -0.125 0.000 1.076 115 L CA 1.618 56.427 54.840 -0.051 0.000 0.753 115 L CB -0.314 41.778 42.059 0.055 0.000 0.910 115 L HN 0.078 nan 8.230 nan 0.000 0.439 116 R N -0.893 119.428 120.500 -0.299 0.000 2.236 116 R HA 0.030 4.370 4.340 0.001 0.000 0.208 116 R C 1.638 177.778 176.300 -0.267 0.000 1.036 116 R CA 0.503 56.343 56.100 -0.434 0.000 1.001 116 R CB -0.236 29.390 30.300 -1.124 0.000 0.896 116 R HN 0.316 nan 8.270 nan 0.000 0.464 117 L N 1.579 122.694 121.223 -0.179 0.000 2.645 117 L HA 0.056 4.397 4.340 0.001 0.000 0.235 117 L C 0.050 176.908 176.870 -0.020 0.000 1.150 117 L CA 0.179 54.999 54.840 -0.033 0.000 0.911 117 L CB -0.297 41.766 42.059 0.006 0.000 1.077 117 L HN 0.106 nan 8.230 nan 0.000 0.438 118 K N 0.244 120.621 120.400 -0.038 0.000 3.177 118 K HA -0.218 4.103 4.320 0.001 0.000 0.266 118 K C 0.296 176.893 176.600 -0.005 0.000 0.937 118 K CA 0.686 56.964 56.287 -0.015 0.000 0.702 118 K CB -1.574 30.924 32.500 -0.002 0.000 1.365 118 K HN 0.397 nan 8.250 nan 0.000 0.466 119 A N 0.558 123.371 122.820 -0.011 0.000 3.204 119 A HA 0.338 4.658 4.320 0.001 0.000 0.327 119 A C -1.250 176.332 177.584 -0.004 0.000 0.998 119 A CA -0.936 51.098 52.037 -0.005 0.000 0.891 119 A CB 0.494 19.490 19.000 -0.006 0.000 1.061 119 A HN 0.025 nan 8.150 nan 0.000 0.478 120 P HA -0.133 nan 4.420 nan 0.000 0.228 120 P C 1.298 178.616 177.300 0.031 0.000 1.151 120 P CA 0.472 63.590 63.100 0.030 0.000 0.770 120 P CB 0.274 31.997 31.700 0.038 0.000 0.786 121 L N 0.355 121.588 121.223 0.016 0.000 2.072 121 L HA -0.057 4.283 4.340 0.001 0.000 0.205 121 L C 2.315 179.185 176.870 -0.000 0.000 1.079 121 L CA 1.874 56.723 54.840 0.015 0.000 0.752 121 L CB -1.221 40.845 42.059 0.012 0.000 0.906 121 L HN 0.047 nan 8.230 nan 0.000 0.436 122 K N -0.435 119.955 120.400 -0.018 0.000 2.147 122 K HA -0.097 4.223 4.320 0.001 0.000 0.205 122 K C 2.094 178.634 176.600 -0.100 0.000 1.049 122 K CA 1.242 57.502 56.287 -0.046 0.000 0.936 122 K CB -0.085 32.388 32.500 -0.044 0.000 0.722 122 K HN 0.250 nan 8.250 nan 0.000 0.446 123 A N 1.928 124.693 122.820 -0.092 0.000 1.898 123 A HA -0.177 4.143 4.320 0.001 0.000 0.216 123 A C 2.076 179.580 177.584 -0.132 0.000 1.181 123 A CA 1.425 53.355 52.037 -0.180 0.000 0.620 123 A CB -0.320 18.671 19.000 -0.015 0.000 0.819 123 A HN 0.174 nan 8.150 nan 0.000 0.442 124 K N -0.350 120.089 120.400 0.065 0.000 2.063 124 K HA -0.184 4.137 4.320 0.001 0.000 0.208 124 K C 1.998 178.650 176.600 0.087 0.000 1.048 124 K CA 1.681 58.069 56.287 0.168 0.000 0.928 124 K CB -0.161 32.409 32.500 0.116 0.000 0.713 124 K HN 0.615 nan 8.250 nan 0.000 0.442 125 E N -0.188 120.013 120.200 0.002 0.000 2.110 125 E HA -0.200 4.151 4.350 0.001 0.000 0.193 125 E C 2.110 178.676 176.600 -0.056 0.000 0.988 125 E CA 1.218 57.612 56.400 -0.010 0.000 0.804 125 E CB -0.022 29.670 29.700 -0.014 0.000 0.745 125 E HN 0.413 nan 8.360 nan 0.000 0.458 126 C N -0.004 119.180 119.300 -0.193 0.000 2.432 126 C HA -0.138 4.323 4.460 0.001 0.000 0.277 126 C C 2.324 177.179 174.990 -0.225 0.000 1.249 126 C CA 0.614 59.459 59.018 -0.290 0.000 1.725 126 C CB -1.114 26.307 27.740 -0.532 0.000 2.028 126 C HN 0.404 nan 8.230 nan 0.000 0.477 127 F N 0.897 120.834 119.950 -0.023 0.000 2.102 127 F HA -0.140 4.388 4.527 0.002 0.000 0.298 127 F C 2.497 178.304 175.800 0.013 0.000 1.105 127 F CA 1.559 59.568 58.000 0.015 0.000 1.239 127 F CB -0.617 38.406 39.000 0.039 0.000 0.991 127 F HN 0.262 nan 8.300 nan 0.000 0.474 128 E N 0.247 120.556 120.200 0.182 0.000 2.118 128 E HA -0.234 4.116 4.350 0.001 0.000 0.195 128 E C 2.037 178.670 176.600 0.055 0.000 0.992 128 E CA 0.947 57.407 56.400 0.099 0.000 0.804 128 E CB -0.233 29.512 29.700 0.075 0.000 0.741 128 E HN 0.237 nan 8.360 nan 0.000 0.458 129 L N 0.011 121.266 121.223 0.054 0.000 2.093 129 L HA -0.125 4.215 4.340 0.001 0.000 0.208 129 L C 2.077 178.930 176.870 -0.028 0.000 1.085 129 L CA 1.126 56.005 54.840 0.065 0.000 0.755 129 L CB -0.068 42.038 42.059 0.077 0.000 0.904 129 L HN -0.024 nan 8.230 nan 0.000 0.435 130 V N -0.482 119.417 119.914 -0.024 0.000 2.358 130 V HA -0.280 3.841 4.120 0.001 0.000 0.246 130 V C 2.408 178.419 176.094 -0.137 0.000 1.047 130 V CA 1.968 64.208 62.300 -0.100 0.000 1.035 130 V CB -0.405 31.454 31.823 0.059 0.000 0.658 130 V HN 0.376 nan 8.190 nan 0.000 0.452 131 I N -0.290 120.250 120.570 -0.051 0.000 2.394 131 I HA -0.275 3.896 4.170 0.001 0.000 0.251 131 I C 2.572 178.618 176.117 -0.119 0.000 1.136 131 I CA 1.635 62.898 61.300 -0.061 0.000 1.425 131 I CB -0.172 37.818 38.000 -0.016 0.000 1.079 131 I HN 0.392 nan 8.210 nan 0.000 0.425 132 Q N -0.224 119.484 119.800 -0.155 0.000 2.269 132 Q HA -0.147 4.194 4.340 0.001 0.000 0.201 132 Q C 1.450 177.185 176.000 -0.442 0.000 0.946 132 Q CA 1.326 56.964 55.803 -0.275 0.000 0.877 132 Q CB 0.246 28.809 28.738 -0.290 0.000 0.963 132 Q HN 0.596 nan 8.270 nan 0.000 0.472 133 H N -1.594 117.281 119.070 -0.325 0.000 3.058 133 H HA 0.272 4.829 4.556 0.001 0.000 0.258 133 H C -0.032 175.052 175.328 -0.407 0.000 1.015 133 H CA 0.068 55.885 56.048 -0.385 0.000 1.210 133 H CB 1.065 30.520 29.762 -0.512 0.000 1.481 133 H HN -0.019 nan 8.280 nan 0.000 0.492 134 S N 0.202 115.701 115.700 -0.336 0.000 2.592 134 S HA 0.086 4.556 4.470 0.001 0.000 0.271 134 S C 0.759 175.338 174.600 -0.034 0.000 1.326 134 S CA -0.359 57.761 58.200 -0.134 0.000 1.024 134 S CB 0.499 63.641 63.200 -0.097 0.000 0.921 134 S HN 0.481 nan 8.310 nan 0.000 0.527 135 N N 1.287 120.006 118.700 0.032 0.000 2.184 135 N HA 0.143 4.884 4.740 0.001 0.000 0.206 135 N C -1.069 174.451 175.510 0.017 0.000 1.151 135 N CA -0.167 52.897 53.050 0.023 0.000 0.878 135 N CB 0.402 38.917 38.487 0.045 0.000 1.014 135 N HN 0.512 nan 8.380 nan 0.000 0.512 136 D N 1.194 121.604 120.400 0.016 0.000 2.374 136 D HA -0.014 4.627 4.640 0.001 0.000 0.240 136 D C 0.920 177.203 176.300 -0.027 0.000 1.229 136 D CA 0.187 54.187 54.000 -0.001 0.000 0.895 136 D CB 1.031 41.829 40.800 -0.003 0.000 1.046 136 D HN 0.073 nan 8.370 nan 0.000 0.498 137 E N 3.829 124.016 120.200 -0.022 0.000 2.077 137 E HA -0.204 4.146 4.350 0.001 0.000 0.193 137 E C 1.717 178.291 176.600 -0.044 0.000 0.989 137 E CA 1.296 57.678 56.400 -0.030 0.000 0.800 137 E CB 0.056 29.745 29.700 -0.019 0.000 0.746 137 E HN 0.495 nan 8.360 nan 0.000 0.452 138 K N -0.062 120.312 120.400 -0.043 0.000 2.057 138 K HA -0.172 4.149 4.320 0.001 0.000 0.207 138 K C 2.168 178.703 176.600 -0.108 0.000 1.049 138 K CA 1.413 57.666 56.287 -0.057 0.000 0.931 138 K CB -0.319 32.157 32.500 -0.039 0.000 0.714 138 K HN 0.249 nan 8.250 nan 0.000 0.440 139 L N 1.836 122.979 121.223 -0.134 0.000 2.046 139 L HA -0.123 4.218 4.340 0.001 0.000 0.208 139 L C 2.063 178.796 176.870 -0.227 0.000 1.077 139 L CA 1.763 56.455 54.840 -0.246 0.000 0.747 139 L CB -0.288 41.643 42.059 -0.213 0.000 0.896 139 L HN 0.092 nan 8.230 nan 0.000 0.432 140 K N -0.511 119.814 120.400 -0.126 0.000 2.147 140 K HA -0.120 4.200 4.320 0.001 0.000 0.205 140 K C 2.080 178.636 176.600 -0.073 0.000 1.049 140 K CA 1.688 57.923 56.287 -0.086 0.000 0.936 140 K CB -0.220 32.241 32.500 -0.064 0.000 0.722 140 K HN 0.404 nan 8.250 nan 0.000 0.446 141 I N 1.135 121.659 120.570 -0.078 0.000 2.202 141 I HA -0.305 3.866 4.170 0.001 0.000 0.242 141 I C 2.131 178.216 176.117 -0.054 0.000 1.091 141 I CA 1.345 62.611 61.300 -0.056 0.000 1.368 141 I CB -0.186 37.785 38.000 -0.047 0.000 1.058 141 I HN 0.129 nan 8.210 nan 0.000 0.410 142 K N 0.963 121.296 120.400 -0.112 0.000 2.020 142 K HA -0.208 4.113 4.320 0.001 0.000 0.212 142 K C 2.248 178.871 176.600 0.037 0.000 1.050 142 K CA 1.795 58.031 56.287 -0.086 0.000 0.929 142 K CB -0.359 31.908 32.500 -0.390 0.000 0.714 142 K HN 0.320 nan 8.250 nan 0.000 0.443 143 A N 1.129 123.924 122.820 -0.041 0.000 1.933 143 A HA -0.239 4.081 4.320 0.001 0.000 0.218 143 A C 2.165 179.773 177.584 0.040 0.000 1.175 143 A CA 1.678 53.803 52.037 0.147 0.000 0.628 143 A CB -0.455 18.666 19.000 0.202 0.000 0.814 143 A HN 0.275 nan 8.150 nan 0.000 0.444 144 Q N 0.253 120.062 119.800 0.015 0.000 2.016 144 Q HA -0.088 4.253 4.340 0.001 0.000 0.200 144 Q C 2.188 178.176 176.000 -0.020 0.000 0.978 144 Q CA 2.288 58.090 55.803 -0.003 0.000 0.833 144 Q CB -0.612 28.120 28.738 -0.011 0.000 0.895 144 Q HN 0.498 nan 8.270 nan 0.000 0.427 145 S N -0.450 115.245 115.700 -0.009 0.000 2.402 145 S HA -0.183 4.288 4.470 0.001 0.000 0.233 145 S C 1.564 176.122 174.600 -0.070 0.000 1.030 145 S CA 1.317 59.501 58.200 -0.026 0.000 1.003 145 S CB -0.510 62.686 63.200 -0.007 0.000 0.813 145 S HN 0.449 nan 8.310 nan 0.000 0.477 146 Y N 1.348 121.507 120.300 -0.236 0.000 2.200 146 Y HA 0.016 4.566 4.550 0.001 0.000 0.290 146 Y C 2.083 177.760 175.900 -0.371 0.000 1.137 146 Y CA 0.879 58.733 58.100 -0.410 0.000 1.163 146 Y CB -0.340 37.563 38.460 -0.928 0.000 0.988 146 Y HN 0.160 nan 8.280 nan 0.000 0.518 147 L N -0.446 120.675 121.223 -0.170 0.000 2.046 147 L HA -0.268 4.073 4.340 0.001 0.000 0.208 147 L C 1.938 178.778 176.870 -0.049 0.000 1.077 147 L CA 1.489 56.289 54.840 -0.067 0.000 0.747 147 L CB -0.474 41.584 42.059 -0.001 0.000 0.896 147 L HN 0.188 nan 8.230 nan 0.000 0.432 148 D N -0.001 120.364 120.400 -0.059 0.000 2.144 148 D HA -0.145 4.495 4.640 0.001 0.000 0.199 148 D C 2.115 178.372 176.300 -0.072 0.000 0.984 148 D CA 1.475 55.444 54.000 -0.053 0.000 0.834 148 D CB 0.008 40.778 40.800 -0.049 0.000 0.955 148 D HN 0.329 nan 8.370 nan 0.000 0.465 149 A N 0.159 122.909 122.820 -0.118 0.000 2.119 149 A HA 0.014 4.335 4.320 0.001 0.000 0.216 149 A C 2.234 179.749 177.584 -0.115 0.000 1.152 149 A CA 0.277 52.229 52.037 -0.142 0.000 0.708 149 A CB -0.339 18.517 19.000 -0.241 0.000 0.805 149 A HN 0.159 nan 8.150 nan 0.000 0.460 150 I N -0.111 120.408 120.570 -0.086 0.000 2.235 150 I HA -0.267 3.904 4.170 0.001 0.000 0.241 150 I C 2.756 178.860 176.117 -0.022 0.000 1.085 150 I CA 1.621 62.899 61.300 -0.037 0.000 1.378 150 I CB -0.499 37.509 38.000 0.014 0.000 1.076 150 I HN 0.559 nan 8.210 nan 0.000 0.415 151 Q N 0.235 120.024 119.800 -0.018 0.000 2.297 151 Q HA -0.074 4.267 4.340 0.001 0.000 0.204 151 Q C 0.051 176.039 176.000 -0.020 0.000 0.962 151 Q CA 0.897 56.693 55.803 -0.011 0.000 0.879 151 Q CB -0.430 28.305 28.738 -0.005 0.000 0.947 151 Q HN 0.249 nan 8.270 nan 0.000 0.462 152 D N 1.630 122.011 120.400 -0.033 0.000 2.367 152 D HA 0.161 4.801 4.640 0.001 0.000 0.255 152 D C -0.576 175.703 176.300 -0.035 0.000 1.300 152 D CA 0.018 53.997 54.000 -0.035 0.000 0.959 152 D CB 0.137 40.909 40.800 -0.046 0.000 1.064 152 D HN 0.136 nan 8.370 nan 0.000 0.509 153 I N 1.507 122.062 120.570 -0.025 0.000 7.863 153 I HA -0.335 3.836 4.170 0.001 0.000 0.126 153 I C 0.349 176.454 176.117 -0.019 0.000 1.842 153 I CA 0.201 61.488 61.300 -0.021 0.000 2.048 153 I CB -0.638 37.348 38.000 -0.024 0.000 3.719 153 I HN 0.337 nan 8.210 nan 0.000 0.172 154 K N 0.000 120.393 120.400 -0.012 0.000 2.780 154 K HA 0.000 4.321 4.320 0.001 0.000 0.191 154 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 154 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543