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 1l0n_1_F DATA FIRST_RESID 6 DATA SEQUENCE VSASSRWLEG IRKWYYNAAG FNKLGLMRDD TIHENDDVKE AIRRLPENLY DATA SEQUENCE DDRVFRIKRA LDLSMRQQIL PKEQWTKYEE DKSYLEPYLK EVIRERKERE DATA SEQUENCE EWAKK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.120 176.094 0.043 0.000 1.182 6 V CA 0.000 62.322 62.300 0.036 0.000 1.235 6 V CB 0.000 31.840 31.823 0.028 0.000 1.184 7 S N -0.092 115.632 115.700 0.040 0.000 2.666 7 S HA 0.616 5.086 4.470 0.000 0.000 0.230 7 S C 1.892 176.527 174.600 0.057 0.000 1.146 7 S CA 0.968 59.194 58.200 0.043 0.000 1.162 7 S CB 0.814 64.032 63.200 0.029 0.000 1.085 7 S HN 0.956 nan 8.310 nan 0.000 0.514 8 A N 1.027 123.874 122.820 0.045 0.000 1.916 8 A HA -0.223 4.097 4.320 0.000 0.000 0.224 8 A C 2.327 179.969 177.584 0.097 0.000 1.366 8 A CA 3.262 55.328 52.037 0.049 0.000 0.692 8 A CB -1.892 17.107 19.000 -0.000 0.000 0.841 8 A HN 0.703 nan 8.150 nan 0.000 0.480 9 S N -0.579 115.170 115.700 0.082 0.000 2.356 9 S HA -0.110 4.360 4.470 0.000 0.000 0.223 9 S C 2.253 176.958 174.600 0.175 0.000 1.032 9 S CA 1.392 59.671 58.200 0.131 0.000 1.005 9 S CB -0.416 62.833 63.200 0.081 0.000 0.867 9 S HN 0.667 nan 8.310 nan 0.000 0.449 10 S N 1.557 117.328 115.700 0.119 0.000 2.368 10 S HA -0.055 4.415 4.470 0.000 0.000 0.225 10 S C 1.929 176.601 174.600 0.120 0.000 1.030 10 S CA 0.955 59.218 58.200 0.104 0.000 0.999 10 S CB -0.194 63.051 63.200 0.074 0.000 0.844 10 S HN 0.454 nan 8.310 nan 0.000 0.459 11 R N -0.191 120.391 120.500 0.136 0.000 2.115 11 R HA -0.037 4.303 4.340 0.000 0.000 0.230 11 R C 2.157 178.571 176.300 0.189 0.000 1.111 11 R CA 0.997 57.181 56.100 0.140 0.000 0.976 11 R CB -0.252 30.130 30.300 0.135 0.000 0.870 11 R HN 0.575 nan 8.270 nan 0.000 0.445 12 W N 1.424 122.734 121.300 0.017 0.000 2.379 12 W HA -0.174 4.486 4.660 0.000 0.000 0.307 12 W C 1.691 178.221 176.519 0.017 0.000 1.200 12 W CA 0.739 58.089 57.345 0.008 0.000 1.297 12 W CB -0.095 29.364 29.460 -0.003 0.000 1.140 12 W HN 0.084 nan 8.180 nan 0.000 0.507 13 L N 1.780 123.049 121.223 0.077 0.000 2.083 13 L HA -0.176 4.164 4.340 0.000 0.000 0.209 13 L C 2.178 179.019 176.870 -0.048 0.000 1.083 13 L CA 2.364 57.187 54.840 -0.028 0.000 0.752 13 L CB -1.143 40.948 42.059 0.053 0.000 0.899 13 L HN -0.123 nan 8.230 nan 0.000 0.433 14 E N -0.603 119.603 120.200 0.011 0.000 2.150 14 E HA -0.080 4.270 4.350 0.000 0.000 0.193 14 E C 2.102 178.668 176.600 -0.058 0.000 0.985 14 E CA 1.202 57.621 56.400 0.031 0.000 0.814 14 E CB -0.544 29.208 29.700 0.086 0.000 0.752 14 E HN 0.551 nan 8.360 nan 0.000 0.466 15 G N 0.515 109.247 108.800 -0.112 0.000 2.403 15 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 15 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 15 G C 1.417 176.171 174.900 -0.242 0.000 1.154 15 G CA 0.561 45.553 45.100 -0.180 0.000 0.784 15 G HN 0.175 nan 8.290 nan 0.000 0.538 16 I N 0.995 121.345 120.570 -0.368 0.000 2.179 16 I HA -0.112 4.058 4.170 0.000 0.000 0.242 16 I C 2.780 178.934 176.117 0.061 0.000 1.088 16 I CA 1.075 62.235 61.300 -0.233 0.000 1.357 16 I CB -1.010 36.797 38.000 -0.322 0.000 1.051 16 I HN 0.181 nan 8.210 nan 0.000 0.409 17 R N 0.612 121.100 120.500 -0.021 0.000 2.091 17 R HA -0.195 4.145 4.340 0.000 0.000 0.238 17 R C 2.309 178.528 176.300 -0.135 0.000 1.136 17 R CA 1.389 57.502 56.100 0.021 0.000 0.959 17 R CB -0.273 30.066 30.300 0.065 0.000 0.856 17 R HN 0.336 nan 8.270 nan 0.000 0.437 18 K N -0.079 120.080 120.400 -0.400 0.000 2.097 18 K HA -0.196 4.124 4.320 0.000 0.000 0.205 18 K C 1.886 178.367 176.600 -0.199 0.000 1.050 18 K CA 1.295 57.159 56.287 -0.706 0.000 0.938 18 K CB -0.160 31.949 32.500 -0.651 0.000 0.718 18 K HN 0.206 nan 8.250 nan 0.000 0.442 19 W N 0.609 121.785 121.300 -0.207 0.000 2.355 19 W HA -0.284 4.376 4.660 0.000 0.000 0.309 19 W C 1.866 178.343 176.519 -0.070 0.000 1.206 19 W CA 1.802 59.072 57.345 -0.124 0.000 1.284 19 W CB -0.726 28.651 29.460 -0.138 0.000 1.145 19 W HN 0.164 nan 8.180 nan 0.000 0.502 20 Y N -0.156 119.960 120.300 -0.307 0.000 2.128 20 Y HA -0.340 4.210 4.550 0.000 0.000 0.284 20 Y C 2.574 178.192 175.900 -0.470 0.000 1.154 20 Y CA 2.623 60.364 58.100 -0.597 0.000 1.149 20 Y CB -1.443 36.928 38.460 -0.148 0.000 0.976 20 Y HN 0.168 nan 8.280 nan 0.000 0.505 21 Y N 0.919 121.089 120.300 -0.217 0.000 2.053 21 Y HA -0.380 4.170 4.550 0.000 0.000 0.277 21 Y C 2.426 178.013 175.900 -0.522 0.000 1.159 21 Y CA 2.480 60.412 58.100 -0.280 0.000 1.125 21 Y CB -0.992 37.407 38.460 -0.101 0.000 0.969 21 Y HN 0.272 nan 8.280 nan 0.000 0.492 22 N N -0.542 117.990 118.700 -0.280 0.000 2.223 22 N HA -0.186 4.554 4.740 0.000 0.000 0.185 22 N C 1.790 176.965 175.510 -0.559 0.000 1.016 22 N CA 1.095 53.945 53.050 -0.333 0.000 0.863 22 N CB -0.323 38.087 38.487 -0.129 0.000 0.983 22 N HN 0.512 nan 8.380 nan 0.000 0.429 23 A N 0.339 122.701 122.820 -0.763 0.000 1.929 23 A HA 0.122 4.442 4.320 0.000 0.000 0.216 23 A C 2.225 179.360 177.584 -0.747 0.000 1.176 23 A CA 1.361 52.924 52.037 -0.790 0.000 0.628 23 A CB -0.861 17.470 19.000 -1.114 0.000 0.816 23 A HN 0.348 nan 8.150 nan 0.000 0.444 24 A N -1.124 121.143 122.820 -0.922 0.000 2.024 24 A HA 0.248 4.568 4.320 0.000 0.000 0.220 24 A C 2.116 179.315 177.584 -0.642 0.000 1.164 24 A CA 1.675 53.245 52.037 -0.778 0.000 0.643 24 A CB -1.335 17.184 19.000 -0.801 0.000 0.806 24 A HN 1.934 nan 8.150 nan 0.000 0.451 25 G N -1.285 107.048 108.800 -0.778 0.000 2.258 25 G HA2 -0.374 3.586 3.960 0.000 0.000 0.274 25 G HA3 -0.374 3.586 3.960 0.000 0.000 0.274 25 G C 0.487 175.070 174.900 -0.528 0.000 1.021 25 G CA 0.781 45.486 45.100 -0.658 0.000 0.798 25 G HN 1.151 nan 8.290 nan 0.000 0.507 26 F N -0.222 119.476 119.950 -0.420 0.000 2.456 26 F HA 0.090 4.617 4.527 0.000 0.000 0.298 26 F C 1.970 177.598 175.800 -0.286 0.000 1.104 26 F CA 0.499 58.316 58.000 -0.305 0.000 1.435 26 F CB -0.641 38.221 39.000 -0.231 0.000 1.078 26 F HN 0.118 nan 8.300 nan 0.000 0.546 27 N N 2.052 120.469 118.700 -0.471 0.000 2.149 27 N HA -0.200 4.540 4.740 0.000 0.000 0.188 27 N C 1.310 176.620 175.510 -0.333 0.000 1.019 27 N CA 1.541 54.440 53.050 -0.252 0.000 0.857 27 N CB -0.660 37.663 38.487 -0.274 0.000 0.997 27 N HN 0.427 nan 8.380 nan 0.000 0.426 28 K N 0.345 120.332 120.400 -0.689 0.000 2.280 28 K HA 0.079 4.399 4.320 0.000 0.000 0.202 28 K C 0.893 177.258 176.600 -0.392 0.000 1.047 28 K CA 0.618 56.299 56.287 -1.011 0.000 0.942 28 K CB -0.018 31.844 32.500 -1.062 0.000 0.739 28 K HN 0.223 nan 8.250 nan 0.000 0.457 29 L N -0.128 120.970 121.223 -0.208 0.000 2.928 29 L HA 0.274 4.614 4.340 0.000 0.000 0.246 29 L C 0.746 177.610 176.870 -0.010 0.000 1.239 29 L CA -0.286 54.506 54.840 -0.079 0.000 1.035 29 L CB 0.213 42.227 42.059 -0.076 0.000 1.360 29 L HN 0.249 nan 8.230 nan 0.000 0.529 30 G N 0.724 109.547 108.800 0.039 0.000 2.212 30 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 30 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 30 G C 0.379 175.343 174.900 0.106 0.000 1.002 30 G CA 0.398 45.561 45.100 0.104 0.000 0.729 30 G HN 0.346 nan 8.290 nan 0.000 0.517 31 L N -0.966 120.319 121.223 0.103 0.000 2.453 31 L HA 0.628 4.968 4.340 0.000 0.000 0.261 31 L C 0.999 178.002 176.870 0.221 0.000 1.179 31 L CA -0.435 54.478 54.840 0.121 0.000 0.813 31 L CB 1.157 43.272 42.059 0.094 0.000 1.110 31 L HN 0.307 nan 8.230 nan 0.000 0.466 32 M N 0.841 120.547 119.600 0.177 0.000 2.644 32 M HA 0.287 4.767 4.480 0.000 0.000 0.316 32 M C 1.066 177.384 176.300 0.030 0.000 1.200 32 M CA -0.378 55.058 55.300 0.227 0.000 0.944 32 M CB 1.953 34.699 32.600 0.243 0.000 1.691 32 M HN 0.477 nan 8.290 nan 0.000 0.471 33 R N 0.804 121.338 120.500 0.057 0.000 2.096 33 R HA -0.189 4.151 4.340 0.000 0.000 0.240 33 R C 0.672 176.764 176.300 -0.346 0.000 1.139 33 R CA 2.434 58.345 56.100 -0.316 0.000 0.952 33 R CB -0.196 30.132 30.300 0.046 0.000 0.854 33 R HN 0.735 nan 8.270 nan 0.000 0.436 34 D N 0.678 120.905 120.400 -0.289 0.000 2.263 34 D HA -0.122 4.518 4.640 0.000 0.000 0.208 34 D C 1.134 177.314 176.300 -0.200 0.000 0.971 34 D CA 0.950 54.736 54.000 -0.356 0.000 0.867 34 D CB -0.279 40.095 40.800 -0.710 0.000 0.929 34 D HN 0.341 nan 8.370 nan 0.000 0.492 35 D N -0.296 120.047 120.400 -0.095 0.000 2.310 35 D HA -0.099 4.541 4.640 0.000 0.000 0.212 35 D C 2.061 178.293 176.300 -0.113 0.000 0.965 35 D CA 1.024 55.015 54.000 -0.015 0.000 0.879 35 D CB -0.322 40.490 40.800 0.020 0.000 0.921 35 D HN 0.343 nan 8.370 nan 0.000 0.510 36 T N -1.857 112.555 114.554 -0.236 0.000 3.065 36 T HA 0.040 4.390 4.350 0.000 0.000 0.252 36 T C 1.070 175.682 174.700 -0.146 0.000 1.099 36 T CA -0.502 61.455 62.100 -0.238 0.000 1.063 36 T CB 0.149 68.749 68.868 -0.446 0.000 0.948 36 T HN -0.086 nan 8.240 nan 0.000 0.506 37 I N 3.333 123.827 120.570 -0.126 0.000 2.919 37 I HA -0.033 4.137 4.170 0.000 0.000 0.303 37 I C 0.762 176.888 176.117 0.016 0.000 1.221 37 I CA 0.157 61.423 61.300 -0.055 0.000 1.444 37 I CB 0.036 37.999 38.000 -0.062 0.000 1.331 37 I HN 0.496 nan 8.210 nan 0.000 0.572 38 H N 7.355 126.393 119.070 -0.054 0.000 2.764 38 H HA 0.073 4.629 4.556 0.000 0.000 0.341 38 H C -0.285 175.028 175.328 -0.024 0.000 1.072 38 H CA -0.285 55.741 56.048 -0.036 0.000 1.444 38 H CB 0.587 30.332 29.762 -0.027 0.000 1.458 38 H HN 0.535 nan 8.280 nan 0.000 0.572 39 E N 4.537 124.475 120.200 -0.438 0.000 1.856 39 E HA -0.016 4.334 4.350 0.000 0.000 0.263 39 E C -0.234 176.109 176.600 -0.429 0.000 1.137 39 E CA -0.456 55.740 56.400 -0.340 0.000 1.007 39 E CB 0.036 29.626 29.700 -0.182 0.000 1.117 39 E HN 0.558 nan 8.360 nan 0.000 0.438 40 N N 0.826 119.338 118.700 -0.313 0.000 2.448 40 N HA 0.031 4.772 4.740 0.000 0.000 0.274 40 N C 0.554 176.008 175.510 -0.093 0.000 1.239 40 N CA -0.434 52.504 53.050 -0.188 0.000 0.982 40 N CB 0.705 39.140 38.487 -0.087 0.000 1.199 40 N HN -0.062 nan 8.380 nan 0.000 0.576 41 D N -0.449 119.919 120.400 -0.053 0.000 2.133 41 D HA -0.197 4.443 4.640 0.000 0.000 0.192 41 D C 0.709 176.999 176.300 -0.016 0.000 1.001 41 D CA 1.562 55.545 54.000 -0.028 0.000 0.844 41 D CB -0.286 40.505 40.800 -0.014 0.000 0.944 41 D HN 0.601 nan 8.370 nan 0.000 0.447 42 D N 0.474 120.869 120.400 -0.009 0.000 2.104 42 D HA -0.111 4.529 4.640 0.000 0.000 0.194 42 D C 2.345 178.651 176.300 0.009 0.000 0.994 42 D CA 0.507 54.511 54.000 0.006 0.000 0.830 42 D CB -0.378 40.429 40.800 0.011 0.000 0.959 42 D HN 0.119 nan 8.370 nan 0.000 0.452 43 V N 0.570 120.480 119.914 -0.007 0.000 2.453 43 V HA -0.196 3.924 4.120 0.000 0.000 0.247 43 V C 2.398 178.491 176.094 -0.001 0.000 1.048 43 V CA 1.292 63.589 62.300 -0.004 0.000 1.049 43 V CB -0.304 31.500 31.823 -0.032 0.000 0.672 43 V HN 0.055 nan 8.190 nan 0.000 0.457 44 K N 0.401 120.790 120.400 -0.019 0.000 2.032 44 K HA -0.246 4.074 4.320 0.000 0.000 0.209 44 K C 2.141 178.746 176.600 0.008 0.000 1.048 44 K CA 1.874 58.155 56.287 -0.010 0.000 0.927 44 K CB -0.207 32.279 32.500 -0.022 0.000 0.712 44 K HN 0.443 nan 8.250 nan 0.000 0.441 45 E N 0.024 120.229 120.200 0.008 0.000 2.106 45 E HA -0.104 4.246 4.350 0.000 0.000 0.192 45 E C 1.617 178.231 176.600 0.023 0.000 0.984 45 E CA 1.449 57.856 56.400 0.012 0.000 0.806 45 E CB -0.268 29.441 29.700 0.014 0.000 0.750 45 E HN 0.324 nan 8.360 nan 0.000 0.458 46 A N 0.981 123.827 122.820 0.043 0.000 1.877 46 A HA -0.154 4.166 4.320 0.000 0.000 0.216 46 A C 2.148 179.742 177.584 0.017 0.000 1.186 46 A CA 1.560 53.641 52.037 0.072 0.000 0.620 46 A CB -0.679 18.392 19.000 0.118 0.000 0.822 46 A HN 0.344 nan 8.150 nan 0.000 0.443 47 I N -0.123 120.473 120.570 0.044 0.000 2.151 47 I HA -0.261 3.909 4.170 0.000 0.000 0.243 47 I C 2.521 178.674 176.117 0.060 0.000 1.080 47 I CA 1.914 63.259 61.300 0.074 0.000 1.339 47 I CB -1.306 36.751 38.000 0.096 0.000 1.039 47 I HN 0.440 nan 8.210 nan 0.000 0.409 48 R N 0.928 121.440 120.500 0.019 0.000 2.091 48 R HA -0.153 4.187 4.340 0.000 0.000 0.238 48 R C 2.259 178.509 176.300 -0.083 0.000 1.136 48 R CA 1.406 57.488 56.100 -0.030 0.000 0.959 48 R CB -0.089 30.194 30.300 -0.029 0.000 0.856 48 R HN 0.337 nan 8.270 nan 0.000 0.437 49 R N 0.307 120.746 120.500 -0.102 0.000 2.339 49 R HA 0.069 4.409 4.340 0.000 0.000 0.199 49 R C 0.448 176.541 176.300 -0.344 0.000 1.018 49 R CA 0.039 56.041 56.100 -0.163 0.000 1.036 49 R CB -0.122 30.129 30.300 -0.081 0.000 0.899 49 R HN 0.196 nan 8.270 nan 0.000 0.473 50 L N 2.171 123.187 121.223 -0.346 0.000 2.467 50 L HA 0.124 4.464 4.340 0.000 0.000 0.270 50 L C -1.864 174.886 176.870 -0.200 0.000 1.205 50 L CA -1.828 52.771 54.840 -0.401 0.000 0.828 50 L CB -0.073 41.896 42.059 -0.151 0.000 1.101 50 L HN -0.130 nan 8.230 nan 0.000 0.479 51 P HA 0.115 nan 4.420 nan 0.000 0.276 51 P C 0.208 177.495 177.300 -0.022 0.000 1.261 51 P CA -0.521 62.548 63.100 -0.051 0.000 0.800 51 P CB 0.754 32.455 31.700 0.001 0.000 1.066 52 E N 1.656 121.843 120.200 -0.022 0.000 2.048 52 E HA -0.303 4.047 4.350 0.000 0.000 0.202 52 E C 1.526 178.148 176.600 0.037 0.000 1.021 52 E CA 2.649 59.048 56.400 -0.003 0.000 0.825 52 E CB -0.998 28.692 29.700 -0.017 0.000 0.756 52 E HN 0.636 nan 8.360 nan 0.000 0.454 53 N N -0.207 118.501 118.700 0.013 0.000 2.018 53 N HA -0.231 4.509 4.740 0.000 0.000 0.196 53 N C 2.126 177.625 175.510 -0.020 0.000 1.043 53 N CA 1.792 54.843 53.050 0.003 0.000 0.856 53 N CB -0.669 37.817 38.487 -0.002 0.000 1.042 53 N HN 0.188 nan 8.380 nan 0.000 0.423 54 L N -0.843 120.352 121.223 -0.046 0.000 2.046 54 L HA -0.164 4.176 4.340 0.000 0.000 0.208 54 L C 2.666 179.432 176.870 -0.174 0.000 1.077 54 L CA 1.301 56.045 54.840 -0.159 0.000 0.747 54 L CB -0.735 41.222 42.059 -0.169 0.000 0.896 54 L HN 0.234 nan 8.230 nan 0.000 0.432 55 Y N 1.305 121.507 120.300 -0.164 0.000 2.097 55 Y HA -0.330 4.220 4.550 0.000 0.000 0.282 55 Y C 2.364 178.210 175.900 -0.090 0.000 1.152 55 Y CA 1.989 60.012 58.100 -0.129 0.000 1.136 55 Y CB -0.155 38.246 38.460 -0.097 0.000 0.975 55 Y HN 0.215 nan 8.280 nan 0.000 0.498 56 D N 0.149 120.619 120.400 0.117 0.000 2.104 56 D HA -0.185 4.455 4.640 0.000 0.000 0.194 56 D C 1.736 178.019 176.300 -0.028 0.000 0.994 56 D CA 1.712 55.748 54.000 0.060 0.000 0.830 56 D CB -0.482 40.364 40.800 0.077 0.000 0.959 56 D HN 0.454 nan 8.370 nan 0.000 0.452 57 D N 0.182 120.548 120.400 -0.057 0.000 2.144 57 D HA -0.134 4.507 4.640 0.000 0.000 0.199 57 D C 2.030 178.281 176.300 -0.082 0.000 0.984 57 D CA 0.551 54.528 54.000 -0.038 0.000 0.834 57 D CB -0.213 40.544 40.800 -0.072 0.000 0.955 57 D HN 0.197 nan 8.370 nan 0.000 0.465 58 R N 0.814 121.172 120.500 -0.237 0.000 2.083 58 R HA -0.138 4.202 4.340 0.000 0.000 0.237 58 R C 2.318 178.497 176.300 -0.201 0.000 1.137 58 R CA 1.494 57.442 56.100 -0.254 0.000 0.951 58 R CB -0.381 29.699 30.300 -0.367 0.000 0.851 58 R HN 0.186 nan 8.270 nan 0.000 0.434 59 V N 0.044 119.795 119.914 -0.271 0.000 2.407 59 V HA -0.203 3.917 4.120 0.000 0.000 0.248 59 V C 1.866 177.936 176.094 -0.039 0.000 1.055 59 V CA 2.045 64.239 62.300 -0.176 0.000 1.049 59 V CB -0.661 31.049 31.823 -0.187 0.000 0.662 59 V HN 0.426 nan 8.190 nan 0.000 0.455 60 F N 1.275 121.167 119.950 -0.096 0.000 2.146 60 F HA -0.041 4.486 4.527 0.000 0.000 0.298 60 F C 2.570 178.347 175.800 -0.038 0.000 1.096 60 F CA 2.032 60.000 58.000 -0.052 0.000 1.275 60 F CB -0.153 38.826 39.000 -0.036 0.000 1.008 60 F HN 0.065 nan 8.300 nan 0.000 0.480 61 R N 0.222 120.659 120.500 -0.105 0.000 2.070 61 R HA -0.181 4.159 4.340 0.000 0.000 0.233 61 R C 2.156 178.345 176.300 -0.186 0.000 1.137 61 R CA 1.794 57.807 56.100 -0.145 0.000 0.945 61 R CB -0.653 29.644 30.300 -0.006 0.000 0.845 61 R HN 0.278 nan 8.270 nan 0.000 0.430 62 I N 1.471 121.959 120.570 -0.137 0.000 2.194 62 I HA -0.320 3.850 4.170 0.000 0.000 0.246 62 I C 2.359 178.380 176.117 -0.160 0.000 1.093 62 I CA 1.617 62.844 61.300 -0.122 0.000 1.355 62 I CB -0.897 37.041 38.000 -0.104 0.000 1.046 62 I HN 0.199 nan 8.210 nan 0.000 0.413 63 K N 0.679 120.948 120.400 -0.217 0.000 2.057 63 K HA -0.171 4.149 4.320 0.000 0.000 0.207 63 K C 2.404 178.819 176.600 -0.308 0.000 1.049 63 K CA 1.093 57.241 56.287 -0.232 0.000 0.931 63 K CB -0.066 32.304 32.500 -0.217 0.000 0.714 63 K HN 0.067 nan 8.250 nan 0.000 0.440 64 R N -0.082 120.114 120.500 -0.505 0.000 2.081 64 R HA -0.114 4.226 4.340 0.000 0.000 0.235 64 R C 2.095 178.268 176.300 -0.212 0.000 1.131 64 R CA 1.418 57.261 56.100 -0.428 0.000 0.960 64 R CB -0.237 29.769 30.300 -0.489 0.000 0.856 64 R HN 0.295 nan 8.270 nan 0.000 0.436 65 A N 0.968 123.684 122.820 -0.173 0.000 1.855 65 A HA -0.102 4.218 4.320 0.000 0.000 0.215 65 A C 2.216 179.746 177.584 -0.090 0.000 1.191 65 A CA 0.923 52.897 52.037 -0.106 0.000 0.613 65 A CB -0.577 18.373 19.000 -0.083 0.000 0.829 65 A HN 0.279 nan 8.150 nan 0.000 0.442 66 L N -0.308 120.858 121.223 -0.094 0.000 2.081 66 L HA -0.248 4.092 4.340 0.000 0.000 0.212 66 L C 2.363 179.194 176.870 -0.064 0.000 1.080 66 L CA 1.775 56.572 54.840 -0.071 0.000 0.754 66 L CB -0.608 41.411 42.059 -0.066 0.000 0.893 66 L HN 0.486 nan 8.230 nan 0.000 0.433 67 D N 0.211 120.564 120.400 -0.078 0.000 2.084 67 D HA -0.178 4.462 4.640 0.000 0.000 0.194 67 D C 2.276 178.549 176.300 -0.046 0.000 0.990 67 D CA 1.328 55.292 54.000 -0.060 0.000 0.826 67 D CB -0.029 40.728 40.800 -0.070 0.000 0.971 67 D HN 0.168 nan 8.370 nan 0.000 0.453 68 L N 0.027 121.219 121.223 -0.052 0.000 2.012 68 L HA -0.185 4.155 4.340 0.000 0.000 0.210 68 L C 2.633 179.480 176.870 -0.039 0.000 1.073 68 L CA 1.458 56.275 54.840 -0.038 0.000 0.748 68 L CB -0.826 41.209 42.059 -0.041 0.000 0.891 68 L HN 0.110 nan 8.230 nan 0.000 0.431 69 S N -0.250 115.422 115.700 -0.048 0.000 2.402 69 S HA -0.285 4.185 4.470 0.000 0.000 0.233 69 S C 2.020 176.598 174.600 -0.036 0.000 1.030 69 S CA 1.803 59.976 58.200 -0.046 0.000 1.003 69 S CB -0.235 62.935 63.200 -0.049 0.000 0.813 69 S HN 0.412 nan 8.310 nan 0.000 0.477 70 M N 1.714 121.294 119.600 -0.033 0.000 2.081 70 M HA -0.064 4.416 4.480 0.000 0.000 0.261 70 M C 1.823 178.111 176.300 -0.020 0.000 1.075 70 M CA 1.679 56.964 55.300 -0.025 0.000 1.133 70 M CB -0.257 32.329 32.600 -0.023 0.000 1.330 70 M HN 0.387 nan 8.290 nan 0.000 0.414 71 R N 0.521 121.010 120.500 -0.018 0.000 2.423 71 R HA 0.148 4.488 4.340 0.000 0.000 0.248 71 R C 0.026 176.318 176.300 -0.013 0.000 1.019 71 R CA 0.070 56.163 56.100 -0.012 0.000 1.119 71 R CB -0.707 29.589 30.300 -0.007 0.000 1.176 71 R HN 0.550 nan 8.270 nan 0.000 0.526 72 Q N 0.482 120.270 119.800 -0.020 0.000 2.408 72 Q HA -0.231 4.109 4.340 0.000 0.000 0.290 72 Q C -0.349 175.639 176.000 -0.019 0.000 1.221 72 Q CA 0.991 56.779 55.803 -0.024 0.000 0.895 72 Q CB -0.644 28.080 28.738 -0.023 0.000 1.241 72 Q HN 0.558 nan 8.270 nan 0.000 0.494 73 Q N -0.547 119.245 119.800 -0.015 0.000 2.364 73 Q HA 0.748 5.088 4.340 0.000 0.000 0.204 73 Q C -0.085 175.911 176.000 -0.007 0.000 1.002 73 Q CA -0.572 55.229 55.803 -0.002 0.000 1.012 73 Q CB 1.352 30.096 28.738 0.009 0.000 1.188 73 Q HN 0.332 nan 8.270 nan 0.000 0.522 74 I N -0.270 120.313 120.570 0.021 0.000 3.093 74 I HA 0.247 4.417 4.170 0.000 0.000 0.308 74 I C -1.228 174.958 176.117 0.115 0.000 1.303 74 I CA -0.678 60.639 61.300 0.028 0.000 0.975 74 I CB 2.314 40.313 38.000 -0.002 0.000 1.286 74 I HN 0.381 nan 8.210 nan 0.000 0.459 75 L N 4.781 126.111 121.223 0.178 0.000 2.395 75 L HA 0.389 4.729 4.340 0.000 0.000 0.269 75 L C -2.196 174.916 176.870 0.403 0.000 1.133 75 L CA -1.455 53.543 54.840 0.265 0.000 0.812 75 L CB 0.350 42.573 42.059 0.274 0.000 1.125 75 L HN 0.290 nan 8.230 nan 0.000 0.452 76 P HA -0.056 nan 4.420 nan 0.000 0.266 76 P C 0.179 177.335 177.300 -0.240 0.000 1.193 76 P CA -0.012 63.105 63.100 0.029 0.000 0.770 76 P CB 0.492 32.184 31.700 -0.012 0.000 0.836 77 K N 2.486 122.501 120.400 -0.641 0.000 2.113 77 K HA -0.243 4.077 4.320 0.000 0.000 0.208 77 K C 1.292 177.353 176.600 -0.899 0.000 1.047 77 K CA 1.893 57.256 56.287 -1.540 0.000 0.928 77 K CB -0.020 31.748 32.500 -1.218 0.000 0.716 77 K HN 0.487 nan 8.250 nan 0.000 0.446 78 E N 0.047 119.999 120.200 -0.414 0.000 2.204 78 E HA -0.198 4.152 4.350 0.000 0.000 0.195 78 E C 1.435 177.984 176.600 -0.085 0.000 0.990 78 E CA 0.959 57.239 56.400 -0.200 0.000 0.821 78 E CB -0.022 29.610 29.700 -0.115 0.000 0.750 78 E HN 0.443 nan 8.360 nan 0.000 0.477 79 Q N -0.194 119.586 119.800 -0.034 0.000 2.280 79 Q HA 0.030 4.370 4.340 0.000 0.000 0.201 79 Q C -0.435 175.724 176.000 0.266 0.000 0.890 79 Q CA -0.341 55.528 55.803 0.109 0.000 0.947 79 Q CB 0.247 29.059 28.738 0.123 0.000 1.081 79 Q HN 0.196 nan 8.270 nan 0.000 0.502 80 W N 1.811 123.136 121.300 0.042 0.000 2.150 80 W HA 0.114 4.774 4.660 0.000 0.000 0.341 80 W C 1.022 177.590 176.519 0.082 0.000 1.276 80 W CA -0.991 56.383 57.345 0.048 0.000 1.238 80 W CB 0.140 29.617 29.460 0.030 0.000 1.128 80 W HN -0.168 nan 8.180 nan 0.000 0.581 81 T N 2.352 117.112 114.554 0.343 0.000 2.884 81 T HA 0.283 4.633 4.350 0.000 0.000 0.298 81 T C -0.009 174.893 174.700 0.336 0.000 0.998 81 T CA -0.539 61.737 62.100 0.293 0.000 1.124 81 T CB 0.197 69.236 68.868 0.285 0.000 0.931 81 T HN 0.302 nan 8.240 nan 0.000 0.531 82 K N 3.778 124.320 120.400 0.237 0.000 2.249 82 K HA 0.171 4.491 4.320 0.000 0.000 0.280 82 K C -0.099 176.557 176.600 0.094 0.000 1.033 82 K CA -0.668 55.736 56.287 0.195 0.000 0.946 82 K CB 0.785 33.359 32.500 0.123 0.000 1.005 82 K HN 0.730 nan 8.250 nan 0.000 0.469 83 Y N 2.629 122.813 120.300 -0.193 0.000 2.757 83 Y HA -0.205 4.345 4.550 0.000 0.000 0.344 83 Y C 0.421 176.136 175.900 -0.308 0.000 1.263 83 Y CA 0.624 58.319 58.100 -0.675 0.000 1.493 83 Y CB 0.374 38.481 38.460 -0.589 0.000 1.342 83 Y HN 0.742 nan 8.280 nan 0.000 0.627 84 E N 3.697 123.315 120.200 -0.971 0.000 2.149 84 E HA -0.347 4.003 4.350 0.000 0.000 0.191 84 E C 0.063 176.522 176.600 -0.235 0.000 1.384 84 E CA 1.268 57.299 56.400 -0.616 0.000 0.698 84 E CB -0.850 28.438 29.700 -0.686 0.000 1.086 84 E HN 0.801 nan 8.360 nan 0.000 0.338 85 E N 0.192 120.300 120.200 -0.153 0.000 2.594 85 E HA -0.029 4.321 4.350 0.000 0.000 0.173 85 E C -0.578 176.017 176.600 -0.008 0.000 0.905 85 E CA -0.099 56.275 56.400 -0.043 0.000 1.344 85 E CB 0.455 30.157 29.700 0.003 0.000 1.156 85 E HN 0.162 nan 8.360 nan 0.000 0.578 86 D N 2.157 122.521 120.400 -0.060 0.000 2.441 86 D HA 0.063 4.703 4.640 0.000 0.000 0.221 86 D C -0.606 175.702 176.300 0.013 0.000 1.156 86 D CA -0.202 53.812 54.000 0.025 0.000 0.896 86 D CB 0.503 41.315 40.800 0.020 0.000 1.028 86 D HN -0.084 nan 8.370 nan 0.000 0.509 87 K N 1.665 122.107 120.400 0.069 0.000 2.383 87 K HA 0.035 4.356 4.320 0.000 0.000 0.286 87 K C 0.530 177.167 176.600 0.062 0.000 1.051 87 K CA -0.143 56.190 56.287 0.077 0.000 0.974 87 K CB 0.997 33.580 32.500 0.139 0.000 0.968 87 K HN 0.352 nan 8.250 nan 0.000 0.475 88 S N 3.472 119.168 115.700 -0.007 0.000 3.965 88 S HA 0.039 4.509 4.470 0.000 0.000 0.195 88 S C 1.331 175.871 174.600 -0.101 0.000 1.449 88 S CA -0.682 57.454 58.200 -0.107 0.000 0.965 88 S CB -0.653 62.495 63.200 -0.087 0.000 1.459 88 S HN 0.587 nan 8.310 nan 0.000 0.476 89 Y N 0.591 120.928 120.300 0.063 0.000 2.241 89 Y HA -0.123 4.427 4.550 0.000 0.000 0.286 89 Y C 1.609 177.613 175.900 0.174 0.000 1.166 89 Y CA 0.976 59.139 58.100 0.106 0.000 1.203 89 Y CB -0.502 38.021 38.460 0.104 0.000 0.977 89 Y HN 0.455 nan 8.280 nan 0.000 0.529 90 L N 0.228 121.364 121.223 -0.145 0.000 2.131 90 L HA -0.123 4.217 4.340 0.000 0.000 0.206 90 L C 2.648 179.581 176.870 0.105 0.000 1.087 90 L CA 1.503 56.413 54.840 0.116 0.000 0.767 90 L CB -0.460 41.550 42.059 -0.083 0.000 0.917 90 L HN 0.351 nan 8.230 nan 0.000 0.441 91 E N 0.307 120.490 120.200 -0.028 0.000 2.132 91 E HA -0.286 4.064 4.350 0.000 0.000 0.218 91 E C -0.754 175.819 176.600 -0.045 0.000 1.058 91 E CA 2.592 58.972 56.400 -0.034 0.000 0.882 91 E CB -0.658 29.011 29.700 -0.053 0.000 0.774 91 E HN 0.333 nan 8.360 nan 0.000 0.467 92 P HA -0.146 nan 4.420 nan 0.000 0.218 92 P C 0.535 177.683 177.300 -0.253 0.000 1.149 92 P CA 1.387 64.352 63.100 -0.224 0.000 0.817 92 P CB -0.119 31.364 31.700 -0.362 0.000 0.785 93 Y N -1.046 119.272 120.300 0.029 0.000 2.184 93 Y HA -0.043 4.507 4.550 0.000 0.000 0.290 93 Y C 2.508 178.420 175.900 0.021 0.000 1.129 93 Y CA 0.681 58.801 58.100 0.032 0.000 1.144 93 Y CB -1.314 37.178 38.460 0.053 0.000 0.995 93 Y HN -0.167 nan 8.280 nan 0.000 0.513 94 L N 0.510 121.824 121.223 0.151 0.000 2.042 94 L HA -0.291 4.049 4.340 0.000 0.000 0.210 94 L C 2.521 179.418 176.870 0.045 0.000 1.076 94 L CA 1.841 56.731 54.840 0.083 0.000 0.749 94 L CB -0.372 41.716 42.059 0.048 0.000 0.893 94 L HN 0.274 nan 8.230 nan 0.000 0.432 95 K N -0.042 120.368 120.400 0.018 0.000 2.057 95 K HA -0.287 4.033 4.320 0.000 0.000 0.207 95 K C 1.949 178.555 176.600 0.010 0.000 1.049 95 K CA 1.915 58.204 56.287 0.003 0.000 0.931 95 K CB 0.007 32.496 32.500 -0.018 0.000 0.714 95 K HN 0.163 nan 8.250 nan 0.000 0.440 96 E N 0.249 120.456 120.200 0.011 0.000 2.150 96 E HA -0.106 4.244 4.350 0.000 0.000 0.193 96 E C 1.714 178.335 176.600 0.036 0.000 0.985 96 E CA 0.977 57.388 56.400 0.019 0.000 0.814 96 E CB 0.020 29.730 29.700 0.017 0.000 0.752 96 E HN 0.144 nan 8.360 nan 0.000 0.466 97 V N 0.453 120.398 119.914 0.052 0.000 2.427 97 V HA -0.195 3.925 4.120 0.000 0.000 0.248 97 V C 2.225 178.338 176.094 0.033 0.000 1.051 97 V CA 1.577 63.905 62.300 0.047 0.000 1.048 97 V CB -0.350 31.508 31.823 0.057 0.000 0.666 97 V HN 0.314 nan 8.190 nan 0.000 0.456 98 I N -0.328 120.261 120.570 0.030 0.000 2.315 98 I HA -0.196 3.974 4.170 0.000 0.000 0.248 98 I C 2.692 178.825 176.117 0.026 0.000 1.117 98 I CA 1.437 62.752 61.300 0.025 0.000 1.404 98 I CB -0.434 37.578 38.000 0.021 0.000 1.071 98 I HN 0.180 nan 8.210 nan 0.000 0.419 99 R N 1.201 121.715 120.500 0.024 0.000 2.120 99 R HA -0.186 4.154 4.340 0.000 0.000 0.234 99 R C 1.941 178.259 176.300 0.031 0.000 1.123 99 R CA 1.585 57.700 56.100 0.026 0.000 0.975 99 R CB -0.082 30.230 30.300 0.020 0.000 0.866 99 R HN 0.436 nan 8.270 nan 0.000 0.446 100 E N -0.133 120.084 120.200 0.028 0.000 2.072 100 E HA -0.174 4.176 4.350 0.000 0.000 0.190 100 E C 2.154 178.771 176.600 0.028 0.000 0.982 100 E CA 0.819 57.233 56.400 0.024 0.000 0.803 100 E CB -0.079 29.631 29.700 0.017 0.000 0.755 100 E HN 0.262 nan 8.360 nan 0.000 0.453 101 R N 1.148 121.664 120.500 0.028 0.000 2.081 101 R HA -0.124 4.216 4.340 0.000 0.000 0.235 101 R C 1.975 178.301 176.300 0.043 0.000 1.131 101 R CA 1.143 57.261 56.100 0.030 0.000 0.960 101 R CB 0.137 30.452 30.300 0.026 0.000 0.856 101 R HN -0.055 nan 8.270 nan 0.000 0.436 102 K N 0.591 121.016 120.400 0.043 0.000 2.097 102 K HA -0.210 4.110 4.320 0.000 0.000 0.206 102 K C 1.894 178.539 176.600 0.075 0.000 1.049 102 K CA 1.532 57.849 56.287 0.050 0.000 0.933 102 K CB -0.133 32.391 32.500 0.040 0.000 0.717 102 K HN 0.431 nan 8.250 nan 0.000 0.442 103 E N 1.071 121.322 120.200 0.085 0.000 2.106 103 E HA -0.149 4.201 4.350 0.000 0.000 0.192 103 E C 2.040 178.753 176.600 0.189 0.000 0.984 103 E CA 0.783 57.268 56.400 0.141 0.000 0.806 103 E CB 0.161 29.931 29.700 0.116 0.000 0.750 103 E HN 0.175 nan 8.360 nan 0.000 0.458 104 R N 0.401 120.966 120.500 0.109 0.000 2.073 104 R HA -0.144 4.196 4.340 0.000 0.000 0.234 104 R C 2.351 178.741 176.300 0.149 0.000 1.134 104 R CA 1.847 58.011 56.100 0.108 0.000 0.952 104 R CB -0.158 30.170 30.300 0.046 0.000 0.850 104 R HN 0.272 nan 8.270 nan 0.000 0.433 105 E N 0.128 120.392 120.200 0.106 0.000 2.085 105 E HA -0.202 4.148 4.350 0.000 0.000 0.194 105 E C 1.942 178.599 176.600 0.095 0.000 0.994 105 E CA 0.974 57.426 56.400 0.087 0.000 0.801 105 E CB 0.048 29.782 29.700 0.057 0.000 0.743 105 E HN 0.249 nan 8.360 nan 0.000 0.453 106 E N -0.013 120.253 120.200 0.109 0.000 2.077 106 E HA -0.177 4.173 4.350 0.000 0.000 0.193 106 E C 1.679 178.300 176.600 0.036 0.000 0.989 106 E CA 0.848 57.281 56.400 0.055 0.000 0.800 106 E CB -0.342 29.382 29.700 0.040 0.000 0.746 106 E HN 0.412 nan 8.360 nan 0.000 0.452 107 W N 1.127 122.429 121.300 0.003 0.000 2.374 107 W HA -0.063 4.597 4.660 0.000 0.000 0.288 107 W C 2.261 178.782 176.519 0.003 0.000 1.218 107 W CA 1.500 58.846 57.345 0.003 0.000 1.245 107 W CB -0.259 29.203 29.460 0.003 0.000 1.126 107 W HN 0.046 nan 8.180 nan 0.000 0.545 108 A N -0.436 122.501 122.820 0.194 0.000 2.235 108 A HA -0.068 4.252 4.320 0.000 0.000 0.208 108 A C 1.732 179.349 177.584 0.055 0.000 1.172 108 A CA 1.023 53.131 52.037 0.118 0.000 0.786 108 A CB -0.403 18.654 19.000 0.094 0.000 0.804 108 A HN 0.326 nan 8.150 nan 0.000 0.479 109 K N 0.457 120.869 120.400 0.020 0.000 2.308 109 K HA 0.032 4.352 4.320 0.000 0.000 0.197 109 K C 0.713 177.291 176.600 -0.037 0.000 1.049 109 K CA 0.417 56.698 56.287 -0.011 0.000 0.991 109 K CB 0.140 32.626 32.500 -0.022 0.000 0.836 109 K HN 0.618 nan 8.250 nan 0.000 0.500 110 K N 0.000 120.355 120.400 -0.076 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 110 K CB 0.000 32.374 32.500 -0.211 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543