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 1dsx_1_B DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFEVQLKTLA QFPETLLGDP KKRMRYFDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYYY QSGGRLRRPV NVPLDIFSEE IRFYELG 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.642 176.600 0.071 0.000 1.382 33 E CA 0.000 56.434 56.400 0.057 0.000 0.976 33 E CB 0.000 29.725 29.700 0.042 0.000 0.812 34 R N 0.742 121.294 120.500 0.087 0.000 2.732 34 R HA 0.716 5.056 4.340 -0.000 0.000 0.278 34 R C -0.867 175.521 176.300 0.147 0.000 0.976 34 R CA -0.932 55.229 56.100 0.103 0.000 0.963 34 R CB 2.698 33.055 30.300 0.094 0.000 1.150 34 R HN -0.081 nan 8.270 nan 0.000 0.478 35 V N 2.464 122.478 119.914 0.166 0.000 2.604 35 V HA 0.306 4.426 4.120 -0.000 0.000 0.305 35 V C -0.420 175.817 176.094 0.238 0.000 1.043 35 V CA -0.774 61.676 62.300 0.250 0.000 0.888 35 V CB 2.268 34.236 31.823 0.242 0.000 0.995 35 V HN 0.432 nan 8.190 nan 0.000 0.429 36 V N 6.567 126.645 119.914 0.273 0.000 2.394 36 V HA 0.510 4.630 4.120 -0.000 0.000 0.282 36 V C -0.193 176.070 176.094 0.282 0.000 1.031 36 V CA -0.339 62.096 62.300 0.224 0.000 0.881 36 V CB 1.523 33.432 31.823 0.144 0.000 0.982 36 V HN 0.639 nan 8.190 nan 0.000 0.451 37 I N 4.620 125.349 120.570 0.264 0.000 2.382 37 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 37 I C -0.246 175.989 176.117 0.196 0.000 1.002 37 I CA -0.409 61.035 61.300 0.241 0.000 1.135 37 I CB 1.664 39.736 38.000 0.120 0.000 1.288 37 I HN 0.492 nan 8.210 nan 0.000 0.448 38 N N 8.258 127.063 118.700 0.175 0.000 2.485 38 N HA 0.310 5.050 4.740 -0.000 0.000 0.243 38 N C -0.967 174.532 175.510 -0.019 0.000 0.987 38 N CA -0.443 52.699 53.050 0.154 0.000 0.940 38 N CB 0.880 39.528 38.487 0.269 0.000 1.122 38 N HN 0.366 nan 8.380 nan 0.000 0.509 39 I N 2.687 123.239 120.570 -0.031 0.000 2.287 39 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 39 I C 0.577 176.638 176.117 -0.093 0.000 1.069 39 I CA -0.219 60.983 61.300 -0.163 0.000 1.237 39 I CB -0.204 37.699 38.000 -0.162 0.000 1.418 39 I HN 0.499 nan 8.210 nan 0.000 0.481 40 S N 4.966 120.512 115.700 -0.257 0.000 3.549 40 S HA -0.218 4.252 4.470 -0.000 0.000 0.366 40 S C 1.371 176.061 174.600 0.151 0.000 1.012 40 S CA 1.039 59.242 58.200 0.005 0.000 1.141 40 S CB -1.192 62.013 63.200 0.008 0.000 0.910 40 S HN 1.254 nan 8.310 nan 0.000 0.471 41 G N -1.292 107.640 108.800 0.220 0.000 2.232 41 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 41 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 41 G C -0.151 174.804 174.900 0.092 0.000 0.996 41 G CA -0.003 45.196 45.100 0.165 0.000 0.626 41 G HN 0.936 nan 8.290 nan 0.000 0.509 42 L N 2.506 123.776 121.223 0.079 0.000 2.260 42 L HA 0.694 5.034 4.340 -0.000 0.000 0.289 42 L C 0.627 177.493 176.870 -0.006 0.000 1.057 42 L CA -0.714 54.130 54.840 0.007 0.000 0.811 42 L CB 0.534 42.617 42.059 0.040 0.000 1.184 42 L HN 0.237 nan 8.230 nan 0.000 0.429 43 R N 4.847 125.286 120.500 -0.102 0.000 2.265 43 R HA 0.465 4.805 4.340 -0.000 0.000 0.319 43 R C -1.231 174.955 176.300 -0.191 0.000 1.006 43 R CA -0.328 55.751 56.100 -0.035 0.000 0.880 43 R CB 0.862 31.165 30.300 0.005 0.000 1.077 43 R HN 0.413 nan 8.270 nan 0.000 0.454 44 F N 0.922 120.909 119.950 0.063 0.000 2.492 44 F HA 0.367 4.894 4.527 -0.000 0.000 0.327 44 F C 0.357 176.224 175.800 0.112 0.000 1.079 44 F CA -0.714 57.355 58.000 0.115 0.000 0.967 44 F CB 1.856 40.985 39.000 0.214 0.000 1.169 44 F HN 0.297 nan 8.300 nan 0.000 0.472 45 E N 1.506 121.872 120.200 0.278 0.000 2.246 45 E HA 0.615 4.965 4.350 -0.000 0.000 0.266 45 E C -1.564 175.142 176.600 0.177 0.000 0.880 45 E CA -0.795 55.719 56.400 0.190 0.000 0.762 45 E CB 3.082 32.856 29.700 0.124 0.000 1.180 45 E HN 0.378 nan 8.360 nan 0.000 0.416 46 V N 2.603 122.605 119.914 0.146 0.000 2.971 46 V HA 0.254 4.374 4.120 -0.000 0.000 0.309 46 V C -1.370 174.772 176.094 0.079 0.000 1.130 46 V CA -0.612 61.751 62.300 0.104 0.000 0.964 46 V CB 2.297 34.166 31.823 0.076 0.000 1.029 46 V HN 0.671 nan 8.190 nan 0.000 0.427 47 Q N 2.749 122.585 119.800 0.060 0.000 2.352 47 Q HA 0.195 4.535 4.340 -0.000 0.000 0.260 47 Q C 0.630 176.652 176.000 0.036 0.000 0.976 47 Q CA -0.257 55.576 55.803 0.051 0.000 0.881 47 Q CB 1.439 30.201 28.738 0.040 0.000 1.235 47 Q HN 0.730 nan 8.270 nan 0.000 0.419 48 L N 4.288 125.537 121.223 0.044 0.000 2.079 48 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 48 L C 2.038 178.917 176.870 0.015 0.000 1.081 48 L CA 1.994 56.854 54.840 0.033 0.000 0.752 48 L CB -0.422 41.670 42.059 0.054 0.000 0.896 48 L HN 0.674 nan 8.230 nan 0.000 0.433 49 K N -2.379 118.030 120.400 0.015 0.000 2.103 49 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 49 K C 1.719 178.319 176.600 -0.000 0.000 1.048 49 K CA 1.914 58.202 56.287 0.002 0.000 0.930 49 K CB -1.076 31.423 32.500 -0.002 0.000 0.716 49 K HN 0.231 nan 8.250 nan 0.000 0.444 50 T N 1.974 116.536 114.554 0.013 0.000 2.720 50 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 50 T C 1.813 176.566 174.700 0.088 0.000 1.037 50 T CA 1.480 63.604 62.100 0.041 0.000 1.144 50 T CB -0.208 68.686 68.868 0.045 0.000 0.864 50 T HN 0.162 nan 8.240 nan 0.000 0.444 51 L N 0.671 121.885 121.223 -0.015 0.000 2.156 51 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 51 L C 3.022 179.953 176.870 0.102 0.000 1.095 51 L CA 0.808 55.598 54.840 -0.083 0.000 0.770 51 L CB -0.662 41.249 42.059 -0.246 0.000 0.914 51 L HN 0.213 nan 8.230 nan 0.000 0.439 52 A N -0.336 122.507 122.820 0.040 0.000 2.076 52 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 52 A C 2.212 179.782 177.584 -0.023 0.000 1.160 52 A CA 1.400 53.452 52.037 0.024 0.000 0.653 52 A CB -0.428 18.572 19.000 0.001 0.000 0.801 52 A HN 0.477 nan 8.150 nan 0.000 0.455 53 Q N -1.470 118.271 119.800 -0.099 0.000 2.133 53 Q HA -0.160 4.180 4.340 -0.000 0.000 0.208 53 Q C -0.398 175.272 176.000 -0.551 0.000 0.991 53 Q CA 1.208 56.772 55.803 -0.399 0.000 0.867 53 Q CB -0.156 28.169 28.738 -0.690 0.000 0.911 53 Q HN 0.741 nan 8.270 nan 0.000 0.417 54 F N 0.289 120.309 119.950 0.117 0.000 2.310 54 F HA 0.235 4.762 4.527 -0.000 0.000 0.365 54 F C -1.704 174.176 175.800 0.132 0.000 1.080 54 F CA -2.185 55.882 58.000 0.111 0.000 1.187 54 F CB 1.382 40.456 39.000 0.124 0.000 1.465 54 F HN -0.002 nan 8.300 nan 0.000 0.496 55 P HA -0.075 nan 4.420 nan 0.000 0.236 55 P C 0.521 177.899 177.300 0.129 0.000 1.177 55 P CA 1.030 64.209 63.100 0.132 0.000 0.773 55 P CB 0.307 32.049 31.700 0.071 0.000 0.878 56 E N -0.101 120.188 120.200 0.149 0.000 2.465 56 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 56 E C 0.594 177.249 176.600 0.091 0.000 1.053 56 E CA 0.112 56.573 56.400 0.102 0.000 0.869 56 E CB 0.135 29.887 29.700 0.085 0.000 0.977 56 E HN 0.354 nan 8.360 nan 0.000 0.483 57 T N -2.634 112.004 114.554 0.140 0.000 2.936 57 T HA 0.256 4.606 4.350 -0.000 0.000 0.282 57 T C 1.136 175.894 174.700 0.097 0.000 1.003 57 T CA -0.788 61.376 62.100 0.107 0.000 1.005 57 T CB 1.631 70.612 68.868 0.189 0.000 1.097 57 T HN -0.009 nan 8.240 nan 0.000 0.532 58 L N 0.192 121.445 121.223 0.050 0.000 1.989 58 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 58 L C 2.420 179.342 176.870 0.087 0.000 1.071 58 L CA 1.530 56.392 54.840 0.037 0.000 0.749 58 L CB -0.494 41.520 42.059 -0.075 0.000 0.890 58 L HN 0.700 nan 8.230 nan 0.000 0.431 59 L N -0.790 120.486 121.223 0.087 0.000 2.291 59 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 59 L C 2.256 179.115 176.870 -0.019 0.000 1.120 59 L CA 0.815 55.641 54.840 -0.024 0.000 0.799 59 L CB -0.688 41.258 42.059 -0.189 0.000 0.925 59 L HN 0.371 nan 8.230 nan 0.000 0.446 60 G N -1.715 107.157 108.800 0.119 0.000 2.985 60 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.209 60 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.209 60 G C 0.024 174.985 174.900 0.102 0.000 1.165 60 G CA -0.088 45.097 45.100 0.142 0.000 0.776 60 G HN 0.151 nan 8.290 nan 0.000 0.541 61 D N -0.197 120.258 120.400 0.091 0.000 2.381 61 D HA 0.331 4.971 4.640 -0.000 0.000 0.235 61 D C -1.647 174.706 176.300 0.088 0.000 1.068 61 D CA -2.297 51.753 54.000 0.083 0.000 0.832 61 D CB 2.387 43.235 40.800 0.081 0.000 1.101 61 D HN -0.138 nan 8.370 nan 0.000 0.515 62 P HA -0.158 nan 4.420 nan 0.000 0.216 62 P C 1.109 178.479 177.300 0.117 0.000 1.153 62 P CA 1.438 64.598 63.100 0.099 0.000 0.858 62 P CB 0.400 32.143 31.700 0.072 0.000 0.789 63 K N -0.161 120.293 120.400 0.091 0.000 2.057 63 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 63 K C 2.071 178.741 176.600 0.117 0.000 1.049 63 K CA 1.473 57.812 56.287 0.087 0.000 0.931 63 K CB -0.279 32.257 32.500 0.060 0.000 0.714 63 K HN 0.154 nan 8.250 nan 0.000 0.440 64 K N 0.759 121.235 120.400 0.128 0.000 2.025 64 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 64 K C 2.167 178.942 176.600 0.291 0.000 1.049 64 K CA 1.556 57.944 56.287 0.168 0.000 0.933 64 K CB -0.101 32.473 32.500 0.125 0.000 0.714 64 K HN 0.184 nan 8.250 nan 0.000 0.438 65 R N 0.665 121.336 120.500 0.284 0.000 2.189 65 R HA -0.037 4.303 4.340 -0.000 0.000 0.218 65 R C 2.115 178.775 176.300 0.601 0.000 1.074 65 R CA 1.252 57.601 56.100 0.415 0.000 0.991 65 R CB -0.423 29.938 30.300 0.101 0.000 0.883 65 R HN 0.057 nan 8.270 nan 0.000 0.457 66 M N 1.603 121.457 119.600 0.424 0.000 2.267 66 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 66 M C 1.808 178.245 176.300 0.227 0.000 1.063 66 M CA 1.681 57.185 55.300 0.341 0.000 1.090 66 M CB 0.032 32.733 32.600 0.168 0.000 1.392 66 M HN 0.104 nan 8.290 nan 0.000 0.422 67 R N -1.362 119.210 120.500 0.119 0.000 2.193 67 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 67 R C 0.792 176.881 176.300 -0.351 0.000 1.110 67 R CA 1.266 57.273 56.100 -0.155 0.000 0.988 67 R CB -0.352 29.752 30.300 -0.327 0.000 0.871 67 R HN 0.500 nan 8.270 nan 0.000 0.458 68 Y N -1.428 118.946 120.300 0.123 0.000 2.485 68 Y HA 0.170 4.720 4.550 0.000 0.000 0.260 68 Y C 0.246 176.148 175.900 0.003 0.000 1.173 68 Y CA -0.762 57.321 58.100 -0.028 0.000 1.252 68 Y CB 0.214 38.451 38.460 -0.372 0.000 1.123 68 Y HN -0.105 nan 8.280 nan 0.000 0.524 69 F N 1.834 121.798 119.950 0.023 0.000 2.412 69 F HA 0.258 4.785 4.527 -0.000 0.000 0.348 69 F C 0.023 175.723 175.800 -0.165 0.000 1.102 69 F CA -0.674 57.173 58.000 -0.256 0.000 1.196 69 F CB 0.691 39.470 39.000 -0.369 0.000 1.144 69 F HN -0.092 nan 8.300 nan 0.000 0.541 70 D N 8.000 128.022 120.400 -0.630 0.000 2.464 70 D HA 0.318 4.958 4.640 -0.000 0.000 0.243 70 D C -2.028 174.239 176.300 -0.055 0.000 1.104 70 D CA -2.636 51.217 54.000 -0.245 0.000 0.883 70 D CB 1.457 42.074 40.800 -0.305 0.000 1.050 70 D HN 0.146 nan 8.370 nan 0.000 0.524 71 P HA -0.124 nan 4.420 nan 0.000 0.216 71 P C 1.414 178.797 177.300 0.138 0.000 1.150 71 P CA 0.979 64.260 63.100 0.301 0.000 0.843 71 P CB 0.220 32.003 31.700 0.138 0.000 0.787 72 L N -1.882 119.366 121.223 0.042 0.000 2.552 72 L HA 0.058 4.398 4.340 -0.000 0.000 0.227 72 L C 1.882 178.740 176.870 -0.020 0.000 1.146 72 L CA 0.771 55.614 54.840 0.005 0.000 0.858 72 L CB -0.402 41.646 42.059 -0.018 0.000 0.969 72 L HN -0.094 nan 8.230 nan 0.000 0.451 73 R N -0.282 120.183 120.500 -0.057 0.000 2.572 73 R HA 0.093 4.433 4.340 -0.000 0.000 0.370 73 R C 0.179 176.404 176.300 -0.126 0.000 1.005 73 R CA -0.145 55.900 56.100 -0.091 0.000 1.146 73 R CB 0.180 30.404 30.300 -0.128 0.000 1.390 73 R HN 0.216 nan 8.270 nan 0.000 0.553 74 N N 2.916 121.578 118.700 -0.063 0.000 2.718 74 N HA -0.234 4.506 4.740 -0.000 0.000 0.268 74 N C -1.006 174.390 175.510 -0.191 0.000 0.965 74 N CA 1.203 54.294 53.050 0.070 0.000 0.817 74 N CB -0.210 38.386 38.487 0.182 0.000 0.914 74 N HN 0.568 nan 8.380 nan 0.000 0.558 75 E N 0.014 119.721 120.200 -0.821 0.000 2.407 75 E HA 0.205 4.555 4.350 -0.000 0.000 0.279 75 E C -1.621 174.425 176.600 -0.923 0.000 1.012 75 E CA -0.903 55.165 56.400 -0.553 0.000 0.800 75 E CB 0.573 30.173 29.700 -0.167 0.000 1.276 75 E HN 0.145 nan 8.360 nan 0.000 0.452 76 Y N 1.021 121.172 120.300 -0.248 0.000 2.320 76 Y HA 0.467 5.017 4.550 -0.000 0.000 0.334 76 Y C -0.627 175.242 175.900 -0.051 0.000 1.055 76 Y CA -0.651 57.380 58.100 -0.116 0.000 1.143 76 Y CB 1.180 39.734 38.460 0.156 0.000 1.193 76 Y HN 0.452 nan 8.280 nan 0.000 0.477 77 F N 4.634 124.469 119.950 -0.191 0.000 2.482 77 F HA 0.653 5.180 4.527 -0.000 0.000 0.331 77 F C -1.774 173.820 175.800 -0.342 0.000 1.115 77 F CA -1.466 56.444 58.000 -0.150 0.000 0.955 77 F CB 0.564 39.499 39.000 -0.108 0.000 1.136 77 F HN 0.267 nan 8.300 nan 0.000 0.452 78 F N 4.321 123.851 119.950 -0.699 0.000 2.493 78 F HA 0.245 4.772 4.527 0.000 0.000 0.329 78 F C 0.073 175.352 175.800 -0.867 0.000 1.126 78 F CA -0.918 56.757 58.000 -0.541 0.000 0.937 78 F CB 1.298 40.097 39.000 -0.335 0.000 1.146 78 F HN 0.338 nan 8.300 nan 0.000 0.442 79 D N 4.335 124.529 120.400 -0.343 0.000 2.741 79 D HA 0.210 4.850 4.640 -0.000 0.000 0.233 79 D C -0.015 176.204 176.300 -0.135 0.000 1.160 79 D CA 0.213 54.099 54.000 -0.190 0.000 1.003 79 D CB -0.061 40.796 40.800 0.095 0.000 1.064 79 D HN 0.515 nan 8.370 nan 0.000 0.503 80 R N 0.408 120.810 120.500 -0.163 0.000 2.905 80 R HA 0.332 4.672 4.340 -0.000 0.000 0.260 80 R C -0.174 176.090 176.300 -0.060 0.000 1.086 80 R CA -1.125 54.889 56.100 -0.142 0.000 0.978 80 R CB 0.753 30.918 30.300 -0.225 0.000 1.215 80 R HN 0.013 nan 8.270 nan 0.000 0.480 81 N N 0.598 119.282 118.700 -0.028 0.000 2.412 81 N HA -0.063 4.677 4.740 -0.000 0.000 0.258 81 N C 0.572 176.133 175.510 0.085 0.000 1.236 81 N CA 0.428 53.499 53.050 0.034 0.000 0.882 81 N CB 0.718 39.235 38.487 0.050 0.000 1.066 81 N HN 0.381 nan 8.380 nan 0.000 0.465 82 R N 3.807 124.367 120.500 0.100 0.000 2.062 82 R HA 0.026 4.366 4.340 -0.000 0.000 0.226 82 R C -0.805 175.621 176.300 0.209 0.000 1.125 82 R CA 1.071 57.269 56.100 0.163 0.000 0.966 82 R CB -0.836 29.549 30.300 0.142 0.000 0.861 82 R HN 0.574 nan 8.270 nan 0.000 0.433 83 P HA -0.060 nan 4.420 nan 0.000 0.219 83 P C 0.782 178.175 177.300 0.155 0.000 1.146 83 P CA 1.370 64.555 63.100 0.140 0.000 0.808 83 P CB 0.144 31.898 31.700 0.090 0.000 0.779 84 S N -1.751 114.066 115.700 0.196 0.000 2.428 84 S HA -0.060 4.410 4.470 -0.000 0.000 0.230 84 S C 1.465 176.190 174.600 0.207 0.000 1.014 84 S CA 0.464 58.831 58.200 0.277 0.000 0.957 84 S CB -0.929 62.459 63.200 0.313 0.000 0.784 84 S HN 0.102 nan 8.310 nan 0.000 0.499 85 F N 2.720 122.656 119.950 -0.024 0.000 2.293 85 F HA -0.075 4.452 4.527 0.000 0.000 0.300 85 F C 1.835 177.473 175.800 -0.270 0.000 1.086 85 F CA 0.845 58.674 58.000 -0.285 0.000 1.375 85 F CB -0.195 38.455 39.000 -0.584 0.000 1.045 85 F HN 0.141 nan 8.300 nan 0.000 0.516 86 D N 0.167 120.559 120.400 -0.014 0.000 2.123 86 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 86 D C 2.315 178.580 176.300 -0.058 0.000 0.992 86 D CA 1.511 55.530 54.000 0.032 0.000 0.833 86 D CB -0.320 40.561 40.800 0.136 0.000 0.954 86 D HN 0.380 nan 8.370 nan 0.000 0.455 87 A N 0.907 123.710 122.820 -0.029 0.000 1.968 87 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 87 A C 2.178 179.782 177.584 0.032 0.000 1.169 87 A CA 0.496 52.568 52.037 0.060 0.000 0.638 87 A CB -0.237 18.805 19.000 0.071 0.000 0.812 87 A HN 0.093 nan 8.150 nan 0.000 0.446 88 I N -0.389 120.036 120.570 -0.243 0.000 2.179 88 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 88 I C 2.407 178.278 176.117 -0.409 0.000 1.088 88 I CA 1.157 62.163 61.300 -0.489 0.000 1.357 88 I CB -1.296 36.084 38.000 -1.033 0.000 1.051 88 I HN 0.368 nan 8.210 nan 0.000 0.409 89 L N 0.354 121.176 121.223 -0.668 0.000 2.083 89 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 89 L C 2.506 179.407 176.870 0.052 0.000 1.083 89 L CA 1.820 56.490 54.840 -0.283 0.000 0.752 89 L CB -1.251 40.625 42.059 -0.305 0.000 0.899 89 L HN 0.204 nan 8.230 nan 0.000 0.433 90 Y N -1.456 118.809 120.300 -0.058 0.000 2.421 90 Y HA -0.283 4.267 4.550 -0.000 0.000 0.292 90 Y C 2.405 178.317 175.900 0.020 0.000 1.136 90 Y CA 1.614 59.716 58.100 0.003 0.000 1.255 90 Y CB -0.467 37.988 38.460 -0.008 0.000 0.991 90 Y HN 0.433 nan 8.280 nan 0.000 0.552 91 Y N -0.781 119.432 120.300 -0.144 0.000 2.181 91 Y HA -0.335 4.215 4.550 0.000 0.000 0.288 91 Y C 1.689 177.361 175.900 -0.380 0.000 1.146 91 Y CA 2.052 59.952 58.100 -0.334 0.000 1.164 91 Y CB -0.804 37.380 38.460 -0.460 0.000 0.982 91 Y HN 0.157 nan 8.280 nan 0.000 0.515 92 Y N 0.334 120.599 120.300 -0.058 0.000 2.184 92 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 92 Y C 2.633 178.485 175.900 -0.080 0.000 1.129 92 Y CA 1.841 59.950 58.100 0.014 0.000 1.144 92 Y CB -0.699 37.800 38.460 0.066 0.000 0.995 92 Y HN 0.141 nan 8.280 nan 0.000 0.513 93 Q N -0.286 119.512 119.800 -0.004 0.000 2.124 93 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 93 Q C 2.223 178.059 176.000 -0.273 0.000 0.977 93 Q CA 1.864 57.602 55.803 -0.108 0.000 0.850 93 Q CB -0.307 28.383 28.738 -0.079 0.000 0.901 93 Q HN 0.505 nan 8.270 nan 0.000 0.429 94 S N -1.062 114.319 115.700 -0.532 0.000 2.603 94 S HA 0.170 4.640 4.470 -0.000 0.000 0.220 94 S C 1.294 175.726 174.600 -0.280 0.000 0.967 94 S CA 0.295 58.175 58.200 -0.535 0.000 0.920 94 S CB 0.376 63.066 63.200 -0.851 0.000 0.773 94 S HN 0.506 nan 8.310 nan 0.000 0.529 95 G N 0.297 108.981 108.800 -0.194 0.000 2.182 95 G HA2 0.167 4.127 3.960 -0.000 0.000 0.248 95 G HA3 0.167 4.127 3.960 -0.000 0.000 0.248 95 G C 0.878 175.738 174.900 -0.066 0.000 1.042 95 G CA 0.136 45.190 45.100 -0.077 0.000 0.775 95 G HN 1.849 nan 8.290 nan 0.000 0.501 96 G N -1.665 106.879 108.800 -0.426 0.000 2.175 96 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.182 96 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.182 96 G C 0.274 174.806 174.900 -0.613 0.000 1.003 96 G CA 0.338 44.882 45.100 -0.928 0.000 0.666 96 G HN 0.927 nan 8.290 nan 0.000 0.506 97 R N -0.104 120.182 120.500 -0.357 0.000 2.316 97 R HA 0.486 4.826 4.340 -0.000 0.000 0.314 97 R C -0.536 175.815 176.300 0.085 0.000 1.069 97 R CA -0.440 55.605 56.100 -0.091 0.000 0.959 97 R CB 1.055 31.336 30.300 -0.031 0.000 0.987 97 R HN 0.135 nan 8.270 nan 0.000 0.446 98 L N 4.736 126.058 121.223 0.166 0.000 2.277 98 L HA 0.321 4.661 4.340 -0.000 0.000 0.284 98 L C -0.734 176.236 176.870 0.167 0.000 1.028 98 L CA -0.214 54.759 54.840 0.222 0.000 0.835 98 L CB 0.710 42.867 42.059 0.164 0.000 1.215 98 L HN 0.414 nan 8.230 nan 0.000 0.425 99 R N 4.436 125.036 120.500 0.166 0.000 2.439 99 R HA 0.400 4.740 4.340 -0.000 0.000 0.310 99 R C -0.546 175.652 176.300 -0.171 0.000 0.955 99 R CA -0.699 55.422 56.100 0.035 0.000 0.853 99 R CB 1.717 32.027 30.300 0.015 0.000 1.171 99 R HN 0.591 nan 8.270 nan 0.000 0.449 100 R N 4.106 124.436 120.500 -0.283 0.000 2.316 100 R HA 0.218 4.558 4.340 -0.000 0.000 0.314 100 R C -1.952 174.030 176.300 -0.531 0.000 1.069 100 R CA -1.256 54.386 56.100 -0.764 0.000 0.959 100 R CB 0.431 30.484 30.300 -0.412 0.000 0.987 100 R HN 0.268 nan 8.270 nan 0.000 0.446 101 P HA -0.052 nan 4.420 nan 0.000 0.269 101 P C 0.658 177.813 177.300 -0.242 0.000 1.209 101 P CA -0.276 62.625 63.100 -0.331 0.000 0.776 101 P CB 0.751 32.285 31.700 -0.275 0.000 0.876 102 V N 1.560 121.381 119.914 -0.156 0.000 2.490 102 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 102 V C 1.467 177.510 176.094 -0.084 0.000 1.061 102 V CA 1.758 63.993 62.300 -0.108 0.000 1.064 102 V CB -0.901 30.874 31.823 -0.080 0.000 0.670 102 V HN 0.612 nan 8.190 nan 0.000 0.461 103 N N 0.097 118.752 118.700 -0.076 0.000 2.295 103 N HA 0.094 4.834 4.740 -0.000 0.000 0.221 103 N C -0.299 175.188 175.510 -0.038 0.000 1.129 103 N CA 0.130 53.153 53.050 -0.045 0.000 0.836 103 N CB 1.142 39.613 38.487 -0.027 0.000 1.040 103 N HN 0.321 nan 8.380 nan 0.000 0.494 104 V N 2.388 122.261 119.914 -0.068 0.000 2.350 104 V HA 0.310 4.430 4.120 -0.000 0.000 0.285 104 V C -2.218 173.870 176.094 -0.011 0.000 1.014 104 V CA -1.902 60.383 62.300 -0.026 0.000 0.831 104 V CB 1.790 33.602 31.823 -0.019 0.000 1.000 104 V HN -0.066 nan 8.190 nan 0.000 0.433 105 P HA 0.025 nan 4.420 nan 0.000 0.266 105 P C 0.802 178.146 177.300 0.073 0.000 1.193 105 P CA -0.160 62.960 63.100 0.033 0.000 0.770 105 P CB 0.799 32.519 31.700 0.033 0.000 0.836 106 L N 3.111 124.371 121.223 0.061 0.000 2.042 106 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 106 L C 1.703 178.634 176.870 0.102 0.000 1.076 106 L CA 2.248 57.144 54.840 0.094 0.000 0.749 106 L CB -1.171 40.922 42.059 0.057 0.000 0.893 106 L HN 0.402 nan 8.230 nan 0.000 0.432 107 D N -0.603 119.835 120.400 0.064 0.000 2.117 107 D HA -0.244 4.396 4.640 -0.000 0.000 0.198 107 D C 2.190 178.520 176.300 0.051 0.000 0.982 107 D CA 1.953 55.980 54.000 0.045 0.000 0.828 107 D CB -0.796 40.021 40.800 0.028 0.000 0.967 107 D HN 0.500 nan 8.370 nan 0.000 0.464 108 I N -0.508 120.104 120.570 0.069 0.000 2.127 108 I HA -0.231 3.939 4.170 -0.000 0.000 0.241 108 I C 2.409 178.589 176.117 0.106 0.000 1.075 108 I CA 1.079 62.423 61.300 0.074 0.000 1.334 108 I CB -0.348 37.702 38.000 0.084 0.000 1.040 108 I HN -0.123 nan 8.210 nan 0.000 0.405 109 F N 1.571 121.521 119.950 -0.000 0.000 2.134 109 F HA -0.222 4.305 4.527 0.000 0.000 0.299 109 F C 2.734 178.532 175.800 -0.004 0.000 1.097 109 F CA 1.638 59.638 58.000 -0.001 0.000 1.264 109 F CB -0.363 38.631 39.000 -0.010 0.000 1.001 109 F HN -0.061 nan 8.300 nan 0.000 0.479 110 S N -0.291 115.406 115.700 -0.003 0.000 2.383 110 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 110 S C 1.857 176.386 174.600 -0.118 0.000 1.030 110 S CA 1.454 59.603 58.200 -0.084 0.000 1.002 110 S CB -0.409 62.787 63.200 -0.007 0.000 0.829 110 S HN 0.463 nan 8.310 nan 0.000 0.467 111 E N 1.436 121.593 120.200 -0.072 0.000 2.077 111 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 111 E C 1.924 178.474 176.600 -0.083 0.000 0.989 111 E CA 1.169 57.533 56.400 -0.060 0.000 0.800 111 E CB -0.099 29.578 29.700 -0.037 0.000 0.746 111 E HN 0.304 nan 8.360 nan 0.000 0.452 112 E N 0.222 120.344 120.200 -0.130 0.000 2.072 112 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 112 E C 2.325 178.866 176.600 -0.098 0.000 0.985 112 E CA 0.900 57.245 56.400 -0.092 0.000 0.801 112 E CB -0.298 29.370 29.700 -0.053 0.000 0.750 112 E HN 0.436 nan 8.360 nan 0.000 0.452 113 I N 0.849 121.210 120.570 -0.347 0.000 2.208 113 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 113 I C 2.650 178.652 176.117 -0.192 0.000 1.097 113 I CA 1.242 62.337 61.300 -0.342 0.000 1.363 113 I CB -0.203 37.546 38.000 -0.419 0.000 1.051 113 I HN 0.018 nan 8.210 nan 0.000 0.413 114 R N -0.110 120.305 120.500 -0.141 0.000 2.066 114 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 114 R C 2.373 178.616 176.300 -0.094 0.000 1.131 114 R CA 1.762 57.802 56.100 -0.100 0.000 0.955 114 R CB -0.515 29.748 30.300 -0.062 0.000 0.851 114 R HN 0.258 nan 8.270 nan 0.000 0.432 115 F N 0.408 120.224 119.950 -0.223 0.000 2.095 115 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 115 F C 1.386 176.969 175.800 -0.362 0.000 1.104 115 F CA 1.520 59.334 58.000 -0.311 0.000 1.232 115 F CB -0.274 38.452 39.000 -0.457 0.000 0.987 115 F HN -0.005 nan 8.300 nan 0.000 0.475 116 Y N 0.692 120.862 120.300 -0.217 0.000 2.578 116 Y HA 0.066 4.616 4.550 0.000 0.000 0.297 116 Y C 0.594 176.323 175.900 -0.286 0.000 1.176 116 Y CA 0.617 58.527 58.100 -0.318 0.000 1.315 116 Y CB -0.662 37.683 38.460 -0.192 0.000 1.031 116 Y HN 0.162 nan 8.280 nan 0.000 0.524 117 E N -0.433 119.667 120.200 -0.168 0.000 2.340 117 E HA -0.255 4.095 4.350 -0.000 0.000 0.240 117 E C 0.631 177.123 176.600 -0.180 0.000 1.154 117 E CA 0.159 56.469 56.400 -0.151 0.000 0.717 117 E CB -1.599 28.029 29.700 -0.119 0.000 1.250 117 E HN 0.555 nan 8.360 nan 0.000 0.386 118 L N -0.718 120.330 121.223 -0.293 0.000 2.131 118 L HA 0.050 4.390 4.340 -0.000 0.000 0.206 118 L C 1.814 178.463 176.870 -0.368 0.000 1.087 118 L CA 1.056 55.578 54.840 -0.531 0.000 0.767 118 L CB -0.420 41.090 42.059 -0.916 0.000 0.917 118 L HN 0.306 nan 8.230 nan 0.000 0.441 119 G N 0.000 108.655 108.800 -0.242 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.014 45.100 -0.144 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925