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 3l3c_1_A DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.053 176.300 -0.411 0.000 0.893 7 R CA 0.000 56.000 56.100 -0.167 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.517 nan 4.420 nan 0.000 0.274 8 P C -1.074 175.928 177.300 -0.496 0.000 1.231 8 P CA -0.463 61.988 63.100 -1.082 0.000 0.790 8 P CB 0.783 32.079 31.700 -0.674 0.000 0.951 9 N N -0.442 118.085 118.700 -0.289 0.000 2.494 9 N HA 0.156 4.896 4.740 -0.000 0.000 0.270 9 N C 0.554 176.131 175.510 0.113 0.000 1.285 9 N CA -0.431 52.639 53.050 0.034 0.000 0.812 9 N CB 0.806 39.398 38.487 0.176 0.000 1.557 9 N HN 0.288 nan 8.380 nan 0.000 0.487 10 H N -0.349 118.795 119.070 0.123 0.000 2.387 10 H HA 0.059 4.614 4.556 -0.000 0.000 0.299 10 H C 0.127 175.585 175.328 0.217 0.000 1.090 10 H CA 1.359 57.500 56.048 0.156 0.000 1.332 10 H CB 0.107 29.941 29.762 0.119 0.000 1.386 10 H HN 0.302 nan 8.280 nan 0.000 0.516 11 T N 3.808 118.561 114.554 0.332 0.000 2.767 11 T HA 0.337 4.687 4.350 -0.000 0.000 0.288 11 T C 0.303 175.158 174.700 0.258 0.000 0.963 11 T CA -0.765 61.499 62.100 0.274 0.000 1.019 11 T CB 1.161 70.187 68.868 0.263 0.000 0.923 11 T HN 0.181 nan 8.240 nan 0.000 0.468 12 I N 1.591 122.256 120.570 0.158 0.000 2.331 12 I HA 0.427 4.596 4.170 -0.000 0.000 0.292 12 I C -0.604 175.482 176.117 -0.051 0.000 0.998 12 I CA -1.220 60.102 61.300 0.036 0.000 1.267 12 I CB 0.470 38.417 38.000 -0.089 0.000 1.386 12 I HN 0.620 nan 8.210 nan 0.000 0.476 13 Y N 7.585 127.779 120.300 -0.176 0.000 2.436 13 Y HA 0.568 5.118 4.550 -0.001 0.000 0.343 13 Y C -0.647 175.047 175.900 -0.344 0.000 1.008 13 Y CA -0.398 57.455 58.100 -0.412 0.000 1.241 13 Y CB 0.563 38.852 38.460 -0.285 0.000 1.153 13 Y HN 0.544 nan 8.280 nan 0.000 0.521 14 I N 8.256 128.286 120.570 -0.901 0.000 2.377 14 I HA 0.339 4.509 4.170 -0.000 0.000 0.293 14 I C -0.506 175.086 176.117 -0.874 0.000 0.987 14 I CA -0.697 60.189 61.300 -0.690 0.000 1.185 14 I CB 1.231 38.977 38.000 -0.423 0.000 1.341 14 I HN 0.720 nan 8.210 nan 0.000 0.455 15 N N 4.143 122.470 118.700 -0.622 0.000 3.167 15 N HA 0.328 5.068 4.740 -0.000 0.000 0.323 15 N C -0.055 175.376 175.510 -0.131 0.000 1.478 15 N CA -0.861 51.958 53.050 -0.385 0.000 0.753 15 N CB 0.649 38.942 38.487 -0.323 0.000 1.721 15 N HN 0.562 nan 8.380 nan 0.000 0.618 16 N N -1.582 117.089 118.700 -0.049 0.000 2.741 16 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 16 N C -1.309 174.231 175.510 0.050 0.000 1.115 16 N CA 0.511 53.567 53.050 0.010 0.000 0.724 16 N CB -1.523 36.976 38.487 0.020 0.000 1.090 16 N HN 0.546 nan 8.380 nan 0.000 0.558 17 L N -0.128 121.125 121.223 0.050 0.000 2.418 17 L HA 0.305 4.645 4.340 -0.000 0.000 0.265 17 L C 1.155 178.072 176.870 0.077 0.000 1.143 17 L CA -0.765 54.154 54.840 0.130 0.000 0.809 17 L CB 0.460 42.608 42.059 0.148 0.000 1.124 17 L HN 0.184 nan 8.230 nan 0.000 0.456 18 N N 1.301 120.045 118.700 0.074 0.000 2.452 18 N HA -0.027 4.713 4.740 -0.000 0.000 0.266 18 N C 0.540 176.005 175.510 -0.075 0.000 1.209 18 N CA 0.318 53.354 53.050 -0.023 0.000 0.929 18 N CB 0.985 39.426 38.487 -0.077 0.000 1.063 18 N HN 0.585 nan 8.380 nan 0.000 0.472 19 E N 1.525 121.693 120.200 -0.054 0.000 2.285 19 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 19 E C 0.942 177.494 176.600 -0.079 0.000 0.997 19 E CA 0.555 56.926 56.400 -0.049 0.000 0.845 19 E CB 0.319 30.006 29.700 -0.023 0.000 0.782 19 E HN 0.394 nan 8.360 nan 0.000 0.491 20 K N 0.222 120.558 120.400 -0.106 0.000 2.515 20 K HA 0.014 4.334 4.320 -0.000 0.000 0.196 20 K C 0.485 176.989 176.600 -0.160 0.000 1.038 20 K CA 0.394 56.614 56.287 -0.112 0.000 0.967 20 K CB -0.395 32.044 32.500 -0.101 0.000 0.780 20 K HN 0.068 nan 8.250 nan 0.000 0.483 21 I N 1.492 121.922 120.570 -0.232 0.000 2.385 21 I HA 0.170 4.340 4.170 -0.000 0.000 0.294 21 I C 0.495 176.521 176.117 -0.152 0.000 0.988 21 I CA -0.543 60.580 61.300 -0.295 0.000 1.265 21 I CB 1.305 38.918 38.000 -0.644 0.000 1.388 21 I HN -0.024 nan 8.210 nan 0.000 0.480 22 K N 4.769 125.107 120.400 -0.103 0.000 2.286 22 K HA 0.020 4.340 4.320 -0.000 0.000 0.256 22 K C 1.140 177.730 176.600 -0.015 0.000 0.999 22 K CA -0.277 55.984 56.287 -0.044 0.000 0.908 22 K CB 0.646 33.132 32.500 -0.024 0.000 0.981 22 K HN 0.498 nan 8.250 nan 0.000 0.500 23 K N 1.452 121.854 120.400 0.003 0.000 2.026 23 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 23 K C 1.271 177.894 176.600 0.038 0.000 1.048 23 K CA 2.147 58.448 56.287 0.023 0.000 0.929 23 K CB -0.030 32.483 32.500 0.021 0.000 0.713 23 K HN 0.526 nan 8.250 nan 0.000 0.439 24 D N 0.322 120.741 120.400 0.032 0.000 2.123 24 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 24 D C 1.820 178.156 176.300 0.059 0.000 0.976 24 D CA 1.394 55.416 54.000 0.038 0.000 0.831 24 D CB 0.116 40.931 40.800 0.025 0.000 0.974 24 D HN 0.485 nan 8.370 nan 0.000 0.469 25 E N -0.281 119.957 120.200 0.062 0.000 2.274 25 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 25 E C 1.993 178.694 176.600 0.169 0.000 0.996 25 E CA 0.519 56.978 56.400 0.098 0.000 0.840 25 E CB -0.241 29.509 29.700 0.083 0.000 0.772 25 E HN 0.257 nan 8.360 nan 0.000 0.491 26 L N 1.214 122.531 121.223 0.157 0.000 2.072 26 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 26 L C 2.119 179.137 176.870 0.247 0.000 1.079 26 L CA 1.668 56.662 54.840 0.257 0.000 0.752 26 L CB -0.162 42.005 42.059 0.181 0.000 0.906 26 L HN -0.055 nan 8.230 nan 0.000 0.436 27 K N -0.564 119.928 120.400 0.152 0.000 2.152 27 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 27 K C 1.970 178.660 176.600 0.149 0.000 1.048 27 K CA 1.625 57.985 56.287 0.123 0.000 0.933 27 K CB -0.038 32.507 32.500 0.074 0.000 0.721 27 K HN 0.333 nan 8.250 nan 0.000 0.447 28 K N -0.481 120.009 120.400 0.151 0.000 2.211 28 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 28 K C 2.088 178.821 176.600 0.223 0.000 1.052 28 K CA 0.481 56.856 56.287 0.148 0.000 0.973 28 K CB 0.332 32.886 32.500 0.091 0.000 0.766 28 K HN -0.079 nan 8.250 nan 0.000 0.466 29 S N 1.431 117.307 115.700 0.293 0.000 2.402 29 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 29 S C 1.434 176.286 174.600 0.422 0.000 1.021 29 S CA 1.064 59.506 58.200 0.403 0.000 0.974 29 S CB -0.026 63.520 63.200 0.575 0.000 0.800 29 S HN 0.241 nan 8.310 nan 0.000 0.484 30 L N -1.572 119.846 121.223 0.324 0.000 2.769 30 L HA 0.471 4.811 4.340 -0.000 0.000 0.240 30 L C 1.241 178.252 176.870 0.234 0.000 1.163 30 L CA 0.493 55.434 54.840 0.168 0.000 0.962 30 L CB -0.669 41.379 42.059 -0.019 0.000 1.258 30 L HN 0.135 nan 8.230 nan 0.000 0.513 31 H N 0.793 119.940 119.070 0.129 0.000 2.562 31 H HA 0.341 4.897 4.556 -0.000 0.000 0.267 31 H C 1.875 177.262 175.328 0.097 0.000 0.959 31 H CA 0.853 56.958 56.048 0.096 0.000 1.204 31 H CB 0.732 30.525 29.762 0.052 0.000 1.430 31 H HN 0.455 nan 8.280 nan 0.000 0.545 32 A N 0.413 123.366 122.820 0.221 0.000 2.066 32 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 32 A C 2.210 179.817 177.584 0.038 0.000 1.157 32 A CA 0.802 52.922 52.037 0.139 0.000 0.670 32 A CB -0.194 18.892 19.000 0.144 0.000 0.804 32 A HN 0.382 nan 8.150 nan 0.000 0.453 33 I N -3.509 117.064 120.570 0.005 0.000 3.300 33 I HA 0.113 4.283 4.170 -0.000 0.000 0.279 33 I C 1.394 177.395 176.117 -0.192 0.000 1.172 33 I CA 0.374 61.567 61.300 -0.180 0.000 1.431 33 I CB -0.029 37.755 38.000 -0.359 0.000 1.240 33 I HN 0.174 nan 8.210 nan 0.000 0.453 34 F N 1.708 121.664 119.950 0.010 0.000 2.802 34 F HA -0.058 4.468 4.527 -0.000 0.000 0.300 34 F C 2.644 178.557 175.800 0.189 0.000 1.168 34 F CA 0.730 58.879 58.000 0.248 0.000 1.433 34 F CB -0.337 38.746 39.000 0.139 0.000 1.115 34 F HN 0.072 nan 8.300 nan 0.000 0.582 35 S N 0.486 116.214 115.700 0.047 0.000 2.423 35 S HA -0.247 4.222 4.470 -0.000 0.000 0.231 35 S C 2.126 176.724 174.600 -0.002 0.000 1.014 35 S CA 0.866 59.048 58.200 -0.030 0.000 0.965 35 S CB -0.631 62.529 63.200 -0.067 0.000 0.785 35 S HN 0.532 nan 8.310 nan 0.000 0.495 36 R N 0.899 121.295 120.500 -0.173 0.000 2.103 36 R HA -0.123 4.216 4.340 -0.000 0.000 0.242 36 R C 1.492 177.577 176.300 -0.359 0.000 1.142 36 R CA 1.972 57.835 56.100 -0.395 0.000 0.960 36 R CB -0.688 29.156 30.300 -0.759 0.000 0.858 36 R HN 0.482 nan 8.270 nan 0.000 0.439 37 F N -0.193 119.777 119.950 0.033 0.000 2.512 37 F HA 0.350 4.877 4.527 -0.000 0.000 0.296 37 F C 1.414 177.198 175.800 -0.026 0.000 1.110 37 F CA 0.896 58.860 58.000 -0.059 0.000 1.446 37 F CB 0.362 39.232 39.000 -0.217 0.000 1.092 37 F HN 0.399 nan 8.300 nan 0.000 0.554 38 G N -0.759 108.245 108.800 0.339 0.000 2.333 38 G HA2 0.108 4.068 3.960 -0.000 0.000 0.288 38 G HA3 0.108 4.068 3.960 -0.000 0.000 0.288 38 G C -1.703 173.419 174.900 0.371 0.000 1.286 38 G CA -1.079 44.203 45.100 0.304 0.000 0.865 38 G HN -0.092 nan 8.290 nan 0.000 0.506 39 Q N 0.095 120.064 119.800 0.282 0.000 2.293 39 Q HA 0.471 4.811 4.340 -0.000 0.000 0.263 39 Q C -0.237 175.849 176.000 0.144 0.000 1.002 39 Q CA -0.105 55.807 55.803 0.182 0.000 0.910 39 Q CB 0.272 29.093 28.738 0.138 0.000 1.185 39 Q HN 0.377 nan 8.270 nan 0.000 0.401 40 I N 5.413 125.974 120.570 -0.015 0.000 2.331 40 I HA 0.031 4.201 4.170 -0.000 0.000 0.292 40 I C 0.748 176.852 176.117 -0.022 0.000 0.998 40 I CA -0.298 60.886 61.300 -0.193 0.000 1.267 40 I CB 1.122 38.889 38.000 -0.388 0.000 1.386 40 I HN 0.712 nan 8.210 nan 0.000 0.476 41 L N 3.608 124.810 121.223 -0.035 0.000 2.071 41 L HA 0.192 4.532 4.340 -0.000 0.000 0.201 41 L C 0.171 177.046 176.870 0.008 0.000 1.076 41 L CA 1.063 55.908 54.840 0.009 0.000 0.755 41 L CB 0.004 42.072 42.059 0.015 0.000 0.915 41 L HN 0.612 nan 8.230 nan 0.000 0.445 42 D N -1.418 118.974 120.400 -0.013 0.000 2.937 42 D HA 0.386 5.026 4.640 -0.000 0.000 0.215 42 D C -1.214 175.079 176.300 -0.012 0.000 1.274 42 D CA -0.346 53.654 54.000 0.000 0.000 0.869 42 D CB 1.686 42.487 40.800 0.002 0.000 1.675 42 D HN -0.099 nan 8.370 nan 0.000 0.538 43 I N 3.085 123.659 120.570 0.006 0.000 2.331 43 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 43 I C -0.423 175.716 176.117 0.036 0.000 0.998 43 I CA -0.768 60.533 61.300 0.002 0.000 1.267 43 I CB 1.050 39.052 38.000 0.004 0.000 1.386 43 I HN 0.189 nan 8.210 nan 0.000 0.476 44 L N 7.912 129.179 121.223 0.072 0.000 2.280 44 L HA 0.536 4.876 4.340 -0.000 0.000 0.287 44 L C -0.328 176.626 176.870 0.139 0.000 1.023 44 L CA -0.485 54.410 54.840 0.092 0.000 0.819 44 L CB 1.349 43.454 42.059 0.076 0.000 1.212 44 L HN 0.268 nan 8.230 nan 0.000 0.420 45 V N 2.596 122.568 119.914 0.096 0.000 2.577 45 V HA 0.558 4.678 4.120 -0.000 0.000 0.303 45 V C 0.018 176.160 176.094 0.079 0.000 1.042 45 V CA -0.424 61.933 62.300 0.096 0.000 0.872 45 V CB 2.208 34.074 31.823 0.071 0.000 0.998 45 V HN 0.864 nan 8.190 nan 0.000 0.423 46 S N 3.405 119.158 115.700 0.089 0.000 2.689 46 S HA 0.751 5.221 4.470 -0.000 0.000 0.306 46 S C 0.145 174.778 174.600 0.054 0.000 1.104 46 S CA -0.588 57.651 58.200 0.066 0.000 0.973 46 S CB 2.028 65.272 63.200 0.072 0.000 1.121 46 S HN 0.724 nan 8.310 nan 0.000 0.523 47 R N 0.704 121.228 120.500 0.039 0.000 2.572 47 R HA 0.303 4.643 4.340 -0.000 0.000 0.370 47 R C 0.142 176.458 176.300 0.027 0.000 1.005 47 R CA 0.090 56.206 56.100 0.027 0.000 1.146 47 R CB 0.257 30.565 30.300 0.014 0.000 1.390 47 R HN 0.706 nan 8.270 nan 0.000 0.553 48 S N -0.624 115.097 115.700 0.034 0.000 2.596 48 S HA -0.019 4.451 4.470 -0.000 0.000 0.260 48 S C 1.286 175.906 174.600 0.034 0.000 1.336 48 S CA -0.565 57.653 58.200 0.030 0.000 0.993 48 S CB 0.755 63.974 63.200 0.032 0.000 0.923 48 S HN 0.206 nan 8.310 nan 0.000 0.567 49 L N 0.839 122.079 121.223 0.028 0.000 2.081 49 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 49 L C 2.448 179.342 176.870 0.040 0.000 1.080 49 L CA 1.920 56.777 54.840 0.029 0.000 0.754 49 L CB -0.695 41.377 42.059 0.023 0.000 0.893 49 L HN 0.825 nan 8.230 nan 0.000 0.433 50 K N -1.243 119.185 120.400 0.046 0.000 1.973 50 K HA -0.040 4.280 4.320 -0.000 0.000 0.210 50 K C 1.189 177.843 176.600 0.090 0.000 1.045 50 K CA 1.322 57.647 56.287 0.063 0.000 0.937 50 K CB -0.086 32.450 32.500 0.060 0.000 0.721 50 K HN 0.241 nan 8.250 nan 0.000 0.438 51 M N 1.431 121.089 119.600 0.097 0.000 2.853 51 M HA 0.124 4.604 4.480 -0.000 0.000 0.274 51 M C -0.194 176.162 176.300 0.094 0.000 1.289 51 M CA 0.155 55.535 55.300 0.134 0.000 1.031 51 M CB -0.199 32.499 32.600 0.163 0.000 1.352 51 M HN -0.031 nan 8.290 nan 0.000 0.485 52 R N 0.585 121.126 120.500 0.069 0.000 2.235 52 R HA 0.414 4.754 4.340 -0.000 0.000 0.338 52 R C 0.773 177.093 176.300 0.034 0.000 1.087 52 R CA 0.620 56.745 56.100 0.043 0.000 0.948 52 R CB 0.130 30.449 30.300 0.031 0.000 1.099 52 R HN 0.704 nan 8.270 nan 0.000 0.483 53 G N 3.182 111.996 108.800 0.023 0.000 2.131 53 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.201 53 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.201 53 G C -0.545 174.338 174.900 -0.029 0.000 1.000 53 G CA 0.240 45.346 45.100 0.009 0.000 0.680 53 G HN 0.624 nan 8.290 nan 0.000 0.514 54 Q N -1.107 118.668 119.800 -0.041 0.000 2.421 54 Q HA 0.874 5.214 4.340 -0.000 0.000 0.280 54 Q C -0.565 175.333 176.000 -0.170 0.000 1.085 54 Q CA -0.620 55.072 55.803 -0.184 0.000 0.807 54 Q CB 2.381 31.028 28.738 -0.153 0.000 1.405 54 Q HN 1.399 nan 8.270 nan 0.000 0.419 55 A N 1.295 123.879 122.820 -0.392 0.000 2.527 55 A HA 0.820 5.139 4.320 -0.000 0.000 0.293 55 A C -1.750 175.524 177.584 -0.516 0.000 1.117 55 A CA -0.766 51.115 52.037 -0.260 0.000 0.723 55 A CB 1.336 20.233 19.000 -0.172 0.000 1.313 55 A HN 0.630 nan 8.150 nan 0.000 0.411 56 F N 1.187 121.095 119.950 -0.070 0.000 2.686 56 F HA 0.353 4.879 4.527 -0.001 0.000 0.365 56 F C -0.088 175.652 175.800 -0.100 0.000 1.196 56 F CA -0.477 57.499 58.000 -0.041 0.000 1.198 56 F CB 1.627 40.644 39.000 0.028 0.000 1.454 56 F HN 0.260 nan 8.300 nan 0.000 0.539 57 V N 4.154 124.004 119.914 -0.106 0.000 2.508 57 V HA 0.153 4.273 4.120 -0.000 0.000 0.281 57 V C 0.435 176.449 176.094 -0.133 0.000 1.041 57 V CA -0.124 62.039 62.300 -0.228 0.000 1.016 57 V CB 0.798 32.297 31.823 -0.539 0.000 0.984 57 V HN 0.399 nan 8.190 nan 0.000 0.478 58 I N 5.931 126.420 120.570 -0.136 0.000 2.330 58 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 58 I C -0.267 175.779 176.117 -0.118 0.000 1.001 58 I CA -0.045 61.239 61.300 -0.026 0.000 1.193 58 I CB 0.768 38.779 38.000 0.019 0.000 1.345 58 I HN 0.379 nan 8.210 nan 0.000 0.461 59 F N 5.275 125.273 119.950 0.081 0.000 2.378 59 F HA 0.334 4.861 4.527 -0.000 0.000 0.325 59 F C 1.601 177.475 175.800 0.125 0.000 1.097 59 F CA -0.292 57.763 58.000 0.091 0.000 1.079 59 F CB 0.865 39.918 39.000 0.087 0.000 1.240 59 F HN 0.393 nan 8.300 nan 0.000 0.519 60 K N 0.442 121.039 120.400 0.328 0.000 2.062 60 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 60 K C 0.144 176.907 176.600 0.271 0.000 1.051 60 K CA 1.316 57.743 56.287 0.233 0.000 0.941 60 K CB 0.092 32.695 32.500 0.173 0.000 0.719 60 K HN 0.612 nan 8.250 nan 0.000 0.440 61 E N -0.973 119.371 120.200 0.240 0.000 2.227 61 E HA 0.166 4.516 4.350 -0.000 0.000 0.268 61 E C 0.745 177.364 176.600 0.032 0.000 0.907 61 E CA -0.270 56.212 56.400 0.136 0.000 0.786 61 E CB 2.034 31.779 29.700 0.075 0.000 1.191 61 E HN -0.213 nan 8.360 nan 0.000 0.411 62 V N 2.060 121.889 119.914 -0.143 0.000 2.407 62 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 62 V C 2.125 178.141 176.094 -0.130 0.000 1.055 62 V CA 1.926 64.089 62.300 -0.229 0.000 1.049 62 V CB -0.635 30.968 31.823 -0.367 0.000 0.662 62 V HN 0.745 nan 8.190 nan 0.000 0.455 63 S N 0.176 115.814 115.700 -0.104 0.000 2.387 63 S HA -0.246 4.224 4.470 -0.000 0.000 0.230 63 S C 2.213 176.732 174.600 -0.134 0.000 1.035 63 S CA 2.174 60.322 58.200 -0.087 0.000 1.014 63 S CB -0.332 62.836 63.200 -0.053 0.000 0.836 63 S HN 0.664 nan 8.310 nan 0.000 0.466 64 S N 1.064 116.642 115.700 -0.203 0.000 2.383 64 S HA 0.075 4.545 4.470 -0.000 0.000 0.227 64 S C 2.185 176.347 174.600 -0.731 0.000 1.026 64 S CA 0.946 58.892 58.200 -0.423 0.000 0.981 64 S CB -0.556 62.336 63.200 -0.513 0.000 0.818 64 S HN 0.703 nan 8.310 nan 0.000 0.472 65 A N 1.253 123.742 122.820 -0.551 0.000 2.015 65 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 65 A C 2.245 179.704 177.584 -0.209 0.000 1.163 65 A CA 1.763 53.593 52.037 -0.344 0.000 0.646 65 A CB -1.011 18.005 19.000 0.027 0.000 0.806 65 A HN 0.473 nan 8.150 nan 0.000 0.448 66 T N 0.693 115.180 114.554 -0.110 0.000 2.770 66 T HA -0.101 4.249 4.350 -0.000 0.000 0.263 66 T C 1.796 176.400 174.700 -0.161 0.000 1.039 66 T CA 1.294 63.378 62.100 -0.028 0.000 1.142 66 T CB -0.348 68.540 68.868 0.032 0.000 0.868 66 T HN 0.482 nan 8.240 nan 0.000 0.435 67 N N 1.602 120.176 118.700 -0.211 0.000 2.223 67 N HA 0.006 4.745 4.740 -0.000 0.000 0.185 67 N C 2.097 177.249 175.510 -0.596 0.000 1.016 67 N CA 1.204 54.133 53.050 -0.201 0.000 0.863 67 N CB -0.445 38.053 38.487 0.019 0.000 0.983 67 N HN 0.422 nan 8.380 nan 0.000 0.429 68 A N 1.166 123.348 122.820 -1.063 0.000 1.898 68 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 68 A C 2.340 179.564 177.584 -0.600 0.000 1.181 68 A CA 0.765 51.919 52.037 -1.471 0.000 0.620 68 A CB -0.706 17.800 19.000 -0.823 0.000 0.819 68 A HN 0.253 nan 8.150 nan 0.000 0.442 69 L N -0.968 120.024 121.223 -0.385 0.000 2.093 69 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 69 L C 2.747 179.496 176.870 -0.203 0.000 1.085 69 L CA 1.266 55.939 54.840 -0.279 0.000 0.755 69 L CB -0.198 41.621 42.059 -0.399 0.000 0.904 69 L HN 0.331 nan 8.230 nan 0.000 0.435 70 R N -1.295 119.093 120.500 -0.186 0.000 2.075 70 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 70 R C 2.231 178.485 176.300 -0.077 0.000 1.126 70 R CA 1.650 57.690 56.100 -0.101 0.000 0.963 70 R CB -0.175 30.085 30.300 -0.066 0.000 0.858 70 R HN 0.319 nan 8.270 nan 0.000 0.435 71 S N -0.215 115.420 115.700 -0.108 0.000 2.439 71 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 71 S C 1.484 176.051 174.600 -0.054 0.000 1.029 71 S CA 0.636 58.824 58.200 -0.021 0.000 0.946 71 S CB 0.313 63.603 63.200 0.151 0.000 0.797 71 S HN 0.138 nan 8.310 nan 0.000 0.504 72 M N 0.952 120.461 119.600 -0.151 0.000 2.428 72 M HA 0.309 4.789 4.480 -0.000 0.000 0.239 72 M C 0.440 176.746 176.300 0.009 0.000 1.121 72 M CA 0.049 55.258 55.300 -0.151 0.000 1.019 72 M CB -1.196 31.192 32.600 -0.353 0.000 1.485 72 M HN 0.153 nan 8.290 nan 0.000 0.484 73 Q N 1.309 121.106 119.800 -0.006 0.000 2.274 73 Q HA 0.352 4.692 4.340 -0.000 0.000 0.280 73 Q C 1.153 177.195 176.000 0.070 0.000 1.047 73 Q CA 1.607 57.421 55.803 0.019 0.000 0.907 73 Q CB 0.064 28.794 28.738 -0.014 0.000 1.171 73 Q HN 0.680 nan 8.270 nan 0.000 0.381 74 G N 3.605 112.453 108.800 0.079 0.000 2.168 74 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.263 74 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.263 74 G C -0.134 174.834 174.900 0.113 0.000 0.977 74 G CA 0.127 45.274 45.100 0.078 0.000 0.659 74 G HN 0.646 nan 8.290 nan 0.000 0.533 75 F N 2.498 122.456 119.950 0.013 0.000 2.504 75 F HA 0.522 5.049 4.527 -0.000 0.000 0.369 75 F C -1.730 174.115 175.800 0.076 0.000 1.082 75 F CA -2.112 55.903 58.000 0.025 0.000 1.216 75 F CB 1.039 40.034 39.000 -0.008 0.000 1.108 75 F HN -0.053 nan 8.300 nan 0.000 0.554 76 P HA 0.071 nan 4.420 nan 0.000 0.275 76 P C -1.322 175.822 177.300 -0.262 0.000 1.276 76 P CA 0.324 63.224 63.100 -0.334 0.000 0.782 76 P CB 0.107 31.593 31.700 -0.357 0.000 0.851 77 F N 5.352 125.248 119.950 -0.090 0.000 2.553 77 F HA 0.349 4.877 4.527 0.000 0.000 0.335 77 F C -0.605 175.260 175.800 0.109 0.000 1.148 77 F CA -0.843 57.179 58.000 0.036 0.000 0.963 77 F CB 0.649 39.790 39.000 0.235 0.000 1.217 77 F HN 0.243 nan 8.300 nan 0.000 0.441 78 Y N 5.963 126.014 120.300 -0.415 0.000 3.125 78 Y HA -0.284 4.266 4.550 0.001 0.000 0.200 78 Y C 0.925 176.737 175.900 -0.148 0.000 1.373 78 Y CA 1.100 59.009 58.100 -0.319 0.000 1.180 78 Y CB -1.607 36.615 38.460 -0.395 0.000 1.381 78 Y HN 0.820 nan 8.280 nan 0.000 0.501 79 D N -2.288 118.100 120.400 -0.020 0.000 2.978 79 D HA -0.232 4.408 4.640 -0.000 0.000 0.205 79 D C 0.129 176.429 176.300 0.001 0.000 1.093 79 D CA 1.679 55.669 54.000 -0.017 0.000 1.006 79 D CB -0.450 40.349 40.800 -0.002 0.000 1.116 79 D HN 0.567 nan 8.370 nan 0.000 0.419 80 K N 0.967 121.392 120.400 0.041 0.000 2.323 80 K HA 0.353 4.673 4.320 -0.000 0.000 0.259 80 K C -2.594 174.057 176.600 0.084 0.000 0.947 80 K CA -1.574 54.750 56.287 0.061 0.000 0.819 80 K CB 2.528 35.079 32.500 0.085 0.000 1.109 80 K HN -0.124 nan 8.250 nan 0.000 0.429 81 P HA 0.017 nan 4.420 nan 0.000 0.271 81 P C -0.354 177.002 177.300 0.094 0.000 1.233 81 P CA 0.204 63.336 63.100 0.054 0.000 0.764 81 P CB 0.501 32.215 31.700 0.023 0.000 0.825 82 M N 3.271 122.958 119.600 0.145 0.000 2.248 82 M HA 0.152 4.632 4.480 -0.000 0.000 0.337 82 M C 1.005 177.338 176.300 0.056 0.000 1.121 82 M CA 0.635 56.008 55.300 0.121 0.000 1.155 82 M CB 0.515 33.212 32.600 0.162 0.000 1.514 82 M HN 0.242 nan 8.290 nan 0.000 0.452 83 R N 2.641 123.142 120.500 0.000 0.000 2.388 83 R HA 0.545 4.885 4.340 -0.000 0.000 0.314 83 R C -1.877 174.373 176.300 -0.083 0.000 0.959 83 R CA -0.546 55.541 56.100 -0.023 0.000 0.851 83 R CB 0.754 31.047 30.300 -0.011 0.000 1.168 83 R HN 0.583 nan 8.270 nan 0.000 0.472 84 I N 3.586 124.114 120.570 -0.071 0.000 2.362 84 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 84 I C -0.125 175.923 176.117 -0.115 0.000 0.994 84 I CA -0.282 60.945 61.300 -0.121 0.000 1.158 84 I CB 1.926 39.859 38.000 -0.111 0.000 1.315 84 I HN 0.456 nan 8.210 nan 0.000 0.451 85 Q N 3.801 123.567 119.800 -0.058 0.000 2.445 85 Q HA 0.550 4.890 4.340 -0.000 0.000 0.281 85 Q C -1.433 174.522 176.000 -0.076 0.000 1.101 85 Q CA -1.016 54.769 55.803 -0.029 0.000 0.833 85 Q CB 2.084 30.920 28.738 0.163 0.000 1.416 85 Q HN 0.371 nan 8.270 nan 0.000 0.451 86 Y N 0.448 120.794 120.300 0.076 0.000 2.336 86 Y HA 0.327 4.877 4.550 0.000 0.000 0.331 86 Y C 0.511 176.475 175.900 0.107 0.000 1.211 86 Y CA -0.456 57.690 58.100 0.077 0.000 1.346 86 Y CB 0.600 39.086 38.460 0.043 0.000 1.271 86 Y HN 0.609 nan 8.280 nan 0.000 0.538 87 A N 2.417 125.425 122.820 0.313 0.000 2.498 87 A HA 0.408 4.728 4.320 -0.000 0.000 0.239 87 A C 1.467 179.157 177.584 0.176 0.000 1.068 87 A CA 0.064 52.265 52.037 0.273 0.000 0.766 87 A CB 0.000 19.202 19.000 0.335 0.000 1.003 87 A HN 0.986 nan 8.150 nan 0.000 0.497 88 K N 1.323 121.788 120.400 0.107 0.000 2.057 88 K HA 0.076 4.396 4.320 -0.000 0.000 0.207 88 K C 1.044 177.675 176.600 0.052 0.000 1.049 88 K CA 2.156 58.476 56.287 0.055 0.000 0.931 88 K CB -0.999 31.507 32.500 0.010 0.000 0.714 88 K HN 1.396 nan 8.250 nan 0.000 0.440 89 T N -2.008 112.580 114.554 0.057 0.000 2.907 89 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 89 T C -1.182 173.551 174.700 0.055 0.000 1.066 89 T CA -0.884 61.239 62.100 0.038 0.000 1.012 89 T CB 1.588 70.460 68.868 0.007 0.000 1.184 89 T HN 0.216 nan 8.240 nan 0.000 0.522 90 D N 1.762 122.185 120.400 0.039 0.000 2.350 90 D HA 0.300 4.940 4.640 -0.000 0.000 0.249 90 D C 0.126 176.425 176.300 -0.002 0.000 1.119 90 D CA 0.015 54.036 54.000 0.036 0.000 0.886 90 D CB 1.161 41.969 40.800 0.014 0.000 1.195 90 D HN 0.494 nan 8.370 nan 0.000 0.437 91 S N 1.035 116.734 115.700 -0.002 0.000 2.592 91 S HA -0.005 4.465 4.470 -0.000 0.000 0.271 91 S C 0.990 175.561 174.600 -0.049 0.000 1.326 91 S CA -0.804 57.372 58.200 -0.040 0.000 1.024 91 S CB 0.752 63.937 63.200 -0.025 0.000 0.921 91 S HN 0.507 nan 8.310 nan 0.000 0.527 92 D N 0.813 121.179 120.400 -0.057 0.000 2.396 92 D HA -0.018 4.622 4.640 -0.000 0.000 0.255 92 D C 0.648 176.921 176.300 -0.045 0.000 1.224 92 D CA 0.243 54.213 54.000 -0.050 0.000 0.894 92 D CB -0.174 40.597 40.800 -0.049 0.000 0.939 92 D HN 0.508 nan 8.370 nan 0.000 0.506 93 I N -0.896 119.646 120.570 -0.046 0.000 4.244 93 I HA 0.075 4.245 4.170 -0.000 0.000 0.318 93 I C 1.478 177.560 176.117 -0.058 0.000 1.282 93 I CA -0.075 61.200 61.300 -0.041 0.000 1.276 93 I CB 0.471 38.453 38.000 -0.029 0.000 1.183 93 I HN -0.192 nan 8.210 nan 0.000 0.431 94 I N 1.060 121.577 120.570 -0.090 0.000 2.617 94 I HA -0.033 4.137 4.170 -0.000 0.000 0.256 94 I C 2.583 178.619 176.117 -0.135 0.000 1.167 94 I CA 1.143 62.343 61.300 -0.166 0.000 1.469 94 I CB -0.553 37.253 38.000 -0.323 0.000 1.098 94 I HN 0.131 nan 8.210 nan 0.000 0.436 95 A N 1.156 123.922 122.820 -0.090 0.000 2.024 95 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 95 A C 1.953 179.509 177.584 -0.047 0.000 1.164 95 A CA 1.801 53.800 52.037 -0.062 0.000 0.643 95 A CB -1.033 17.940 19.000 -0.045 0.000 0.806 95 A HN 0.358 nan 8.150 nan 0.000 0.451 96 K N 0.000 120.373 120.400 -0.045 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 96 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543