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 3fdo_1_A DATA FIRST_RESID 22 DATA SEQUENCE IQINQVRPKL PLLKILHAAG AQGEMFTVKE VMHYLGQYIM VKQLYDQQEQ DATA SEQUENCE HMVYCGGDLL GELLGRQSFS VKDPSPLYDM LRKNLVTLAT 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 22 I HA 0.000 nan 4.170 nan 0.000 0.288 22 I C 0.000 176.110 176.117 -0.011 0.000 1.063 22 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 22 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 23 Q N 4.393 124.186 119.800 -0.012 0.000 2.352 23 Q HA 0.230 4.564 4.340 -0.010 0.000 0.260 23 Q C 0.840 176.837 176.000 -0.005 0.000 0.976 23 Q CA 0.014 55.812 55.803 -0.008 0.000 0.881 23 Q CB 1.224 29.957 28.738 -0.009 0.000 1.235 23 Q HN 0.563 nan 8.270 nan 0.000 0.419 24 I N 1.997 122.565 120.570 -0.004 0.000 2.676 24 I HA -0.187 3.977 4.170 -0.010 0.000 0.259 24 I C 0.860 176.978 176.117 0.000 0.000 1.194 24 I CA 1.106 62.405 61.300 -0.002 0.000 1.473 24 I CB -0.050 37.948 38.000 -0.003 0.000 1.096 24 I HN 0.729 nan 8.210 nan 0.000 0.443 25 N N 0.007 118.709 118.700 0.003 0.000 2.276 25 N HA 0.009 4.743 4.740 -0.010 0.000 0.212 25 N C -0.074 175.447 175.510 0.018 0.000 1.127 25 N CA 0.006 53.062 53.050 0.009 0.000 0.834 25 N CB -0.144 38.349 38.487 0.009 0.000 1.014 25 N HN 0.342 nan 8.380 nan 0.000 0.491 26 Q N 0.772 120.581 119.800 0.014 0.000 2.222 26 Q HA 0.456 4.790 4.340 -0.010 0.000 0.252 26 Q C -0.073 175.944 176.000 0.029 0.000 0.926 26 Q CA -0.774 55.041 55.803 0.021 0.000 0.899 26 Q CB 2.811 31.547 28.738 -0.004 0.000 1.250 26 Q HN 0.209 nan 8.270 nan 0.000 0.441 27 V N -0.955 118.994 119.914 0.057 0.000 2.962 27 V HA 0.696 4.810 4.120 -0.010 0.000 0.313 27 V C -0.812 175.334 176.094 0.085 0.000 1.099 27 V CA -1.249 61.087 62.300 0.059 0.000 0.971 27 V CB 2.373 34.232 31.823 0.059 0.000 1.028 27 V HN 0.773 nan 8.190 nan 0.000 0.430 28 R N 3.043 123.580 120.500 0.060 0.000 2.337 28 R HA 0.601 4.935 4.340 -0.010 0.000 0.319 28 R C -2.855 173.483 176.300 0.063 0.000 0.954 28 R CA -1.895 54.247 56.100 0.069 0.000 0.840 28 R CB 1.898 32.215 30.300 0.028 0.000 1.164 28 R HN 0.618 nan 8.270 nan 0.000 0.472 29 P HA 0.043 nan 4.420 nan 0.000 0.271 29 P C -0.845 176.454 177.300 -0.003 0.000 1.216 29 P CA -0.118 62.996 63.100 0.023 0.000 0.771 29 P CB 0.703 32.398 31.700 -0.008 0.000 0.864 30 K N 1.896 122.284 120.400 -0.020 0.000 2.230 30 K HA 0.023 4.336 4.320 -0.010 0.000 0.253 30 K C 1.266 177.843 176.600 -0.040 0.000 1.008 30 K CA -0.625 55.648 56.287 -0.023 0.000 0.910 30 K CB 0.034 32.520 32.500 -0.023 0.000 0.994 30 K HN 0.270 nan 8.250 nan 0.000 0.495 31 L N 3.805 125.010 121.223 -0.030 0.000 2.010 31 L HA -0.196 4.138 4.340 -0.010 0.000 0.219 31 L C -0.894 175.944 176.870 -0.054 0.000 1.077 31 L CA 2.138 56.958 54.840 -0.034 0.000 0.773 31 L CB -1.185 40.864 42.059 -0.015 0.000 0.892 31 L HN 0.658 nan 8.230 nan 0.000 0.436 32 P HA -0.149 nan 4.420 nan 0.000 0.219 32 P C 2.078 179.317 177.300 -0.102 0.000 1.150 32 P CA 1.071 64.134 63.100 -0.062 0.000 0.814 32 P CB -0.117 31.555 31.700 -0.047 0.000 0.787 33 L N -0.465 120.693 121.223 -0.108 0.000 2.109 33 L HA -0.039 4.295 4.340 -0.010 0.000 0.207 33 L C 2.371 179.124 176.870 -0.195 0.000 1.086 33 L CA 1.398 56.149 54.840 -0.148 0.000 0.760 33 L CB -1.688 40.300 42.059 -0.118 0.000 0.910 33 L HN -0.177 nan 8.230 nan 0.000 0.437 34 L N -0.043 121.069 121.223 -0.186 0.000 2.083 34 L HA -0.225 4.109 4.340 -0.010 0.000 0.209 34 L C 2.584 179.236 176.870 -0.364 0.000 1.083 34 L CA 2.046 56.703 54.840 -0.305 0.000 0.752 34 L CB -0.753 41.152 42.059 -0.257 0.000 0.899 34 L HN 0.408 nan 8.230 nan 0.000 0.433 35 K N -0.204 120.081 120.400 -0.191 0.000 2.063 35 K HA -0.213 4.101 4.320 -0.010 0.000 0.208 35 K C 2.098 178.640 176.600 -0.096 0.000 1.048 35 K CA 2.157 58.390 56.287 -0.089 0.000 0.928 35 K CB -0.312 32.167 32.500 -0.036 0.000 0.713 35 K HN 0.430 nan 8.250 nan 0.000 0.442 36 I N 1.329 121.777 120.570 -0.202 0.000 2.163 36 I HA -0.326 3.838 4.170 -0.010 0.000 0.243 36 I C 2.259 178.246 176.117 -0.218 0.000 1.085 36 I CA 1.230 62.317 61.300 -0.356 0.000 1.347 36 I CB -0.251 37.394 38.000 -0.592 0.000 1.044 36 I HN 0.207 nan 8.210 nan 0.000 0.408 37 L N -0.448 120.633 121.223 -0.238 0.000 2.046 37 L HA -0.252 4.082 4.340 -0.010 0.000 0.208 37 L C 2.566 179.356 176.870 -0.134 0.000 1.077 37 L CA 1.677 56.378 54.840 -0.232 0.000 0.747 37 L CB -1.125 40.664 42.059 -0.449 0.000 0.896 37 L HN 0.342 nan 8.230 nan 0.000 0.432 38 H N -0.342 118.650 119.070 -0.131 0.000 2.353 38 H HA -0.124 4.426 4.556 -0.009 0.000 0.300 38 H C 2.261 177.580 175.328 -0.016 0.000 1.090 38 H CA 0.731 56.734 56.048 -0.075 0.000 1.327 38 H CB 0.084 29.832 29.762 -0.024 0.000 1.383 38 H HN 0.398 nan 8.280 nan 0.000 0.508 39 A N 0.618 123.537 122.820 0.165 0.000 2.172 39 A HA 0.088 4.401 4.320 -0.010 0.000 0.216 39 A C 2.082 179.800 177.584 0.224 0.000 1.154 39 A CA 1.099 53.251 52.037 0.192 0.000 0.701 39 A CB -0.231 18.926 19.000 0.261 0.000 0.789 39 A HN 0.450 nan 8.150 nan 0.000 0.465 40 A N -2.223 120.725 122.820 0.214 0.000 2.430 40 A HA 0.488 4.802 4.320 -0.010 0.000 0.243 40 A C 1.418 179.130 177.584 0.214 0.000 1.254 40 A CA 0.901 53.081 52.037 0.237 0.000 0.914 40 A CB -0.399 18.793 19.000 0.319 0.000 0.998 40 A HN 1.686 nan 8.150 nan 0.000 0.515 41 G N -1.662 107.197 108.800 0.098 0.000 2.163 41 G HA2 0.162 4.116 3.960 -0.010 0.000 0.213 41 G HA3 0.162 4.116 3.960 -0.010 0.000 0.213 41 G C 0.455 175.285 174.900 -0.117 0.000 0.991 41 G CA 0.058 45.207 45.100 0.082 0.000 0.653 41 G HN 1.517 nan 8.290 nan 0.000 0.518 42 A N -0.119 122.401 122.820 -0.500 0.000 2.386 42 A HA 0.665 4.979 4.320 -0.010 0.000 0.248 42 A C 0.483 178.046 177.584 -0.034 0.000 1.082 42 A CA 0.487 52.116 52.037 -0.680 0.000 0.789 42 A CB 0.819 19.273 19.000 -0.910 0.000 1.025 42 A HN 0.613 nan 8.150 nan 0.000 0.490 43 Q N 0.553 120.418 119.800 0.110 0.000 2.353 43 Q HA 0.551 4.885 4.340 -0.010 0.000 0.268 43 Q C 0.011 176.117 176.000 0.177 0.000 1.045 43 Q CA 0.507 56.363 55.803 0.088 0.000 0.811 43 Q CB 1.649 30.407 28.738 0.033 0.000 1.305 43 Q HN 2.201 nan 8.270 nan 0.000 0.447 44 G N 3.284 112.164 108.800 0.134 0.000 2.582 44 G HA2 -0.159 3.795 3.960 -0.010 0.000 0.222 44 G HA3 -0.159 3.795 3.960 -0.010 0.000 0.222 44 G C -0.141 174.810 174.900 0.085 0.000 1.311 44 G CA 0.106 45.209 45.100 0.005 0.000 0.915 44 G HN 0.589 nan 8.290 nan 0.000 0.528 45 E N -0.730 119.368 120.200 -0.170 0.000 2.474 45 E HA 0.238 4.582 4.350 -0.010 0.000 0.215 45 E C 1.003 177.499 176.600 -0.174 0.000 0.867 45 E CA 0.587 56.954 56.400 -0.055 0.000 1.135 45 E CB 0.744 30.429 29.700 -0.024 0.000 1.147 45 E HN 0.533 nan 8.360 nan 0.000 0.534 46 M N 0.480 119.768 119.600 -0.520 0.000 2.464 46 M HA 0.512 4.986 4.480 -0.010 0.000 0.308 46 M C -1.333 174.524 176.300 -0.737 0.000 1.127 46 M CA -0.510 54.567 55.300 -0.372 0.000 0.913 46 M CB 2.159 34.646 32.600 -0.187 0.000 1.689 46 M HN -0.210 nan 8.290 nan 0.000 0.445 47 F N -1.009 118.957 119.950 0.027 0.000 2.645 47 F HA 0.500 5.009 4.527 -0.030 0.000 0.310 47 F C 0.410 176.231 175.800 0.036 0.000 1.102 47 F CA -0.836 57.193 58.000 0.049 0.000 0.952 47 F CB 1.702 40.745 39.000 0.072 0.000 1.326 47 F HN 0.551 nan 8.300 nan 0.000 0.456 48 T N -1.664 113.034 114.554 0.240 0.000 2.828 48 T HA 0.306 4.650 4.350 -0.010 0.000 0.290 48 T C 0.927 175.709 174.700 0.138 0.000 1.019 48 T CA -0.648 61.536 62.100 0.140 0.000 1.031 48 T CB 1.184 70.110 68.868 0.096 0.000 1.001 48 T HN 0.367 nan 8.240 nan 0.000 0.531 49 V N 1.567 121.524 119.914 0.072 0.000 2.407 49 V HA -0.124 3.989 4.120 -0.010 0.000 0.248 49 V C 2.833 178.952 176.094 0.042 0.000 1.055 49 V CA 2.202 64.526 62.300 0.040 0.000 1.049 49 V CB -0.963 30.856 31.823 -0.006 0.000 0.662 49 V HN 1.029 nan 8.190 nan 0.000 0.455 50 K N 0.223 120.651 120.400 0.047 0.000 2.063 50 K HA -0.242 4.072 4.320 -0.010 0.000 0.208 50 K C 2.096 178.738 176.600 0.070 0.000 1.048 50 K CA 1.981 58.294 56.287 0.045 0.000 0.928 50 K CB -0.139 32.379 32.500 0.029 0.000 0.713 50 K HN 0.578 nan 8.250 nan 0.000 0.442 51 E N -0.059 120.209 120.200 0.113 0.000 2.077 51 E HA -0.165 4.179 4.350 -0.010 0.000 0.193 51 E C 1.995 178.690 176.600 0.158 0.000 0.989 51 E CA 1.382 57.888 56.400 0.176 0.000 0.800 51 E CB 0.029 29.944 29.700 0.359 0.000 0.746 51 E HN 0.098 nan 8.360 nan 0.000 0.452 52 V N 1.341 121.300 119.914 0.075 0.000 2.287 52 V HA -0.297 3.817 4.120 -0.010 0.000 0.248 52 V C 2.300 178.405 176.094 0.018 0.000 1.053 52 V CA 1.491 63.775 62.300 -0.026 0.000 1.027 52 V CB -0.356 31.446 31.823 -0.035 0.000 0.646 52 V HN 0.353 nan 8.190 nan 0.000 0.447 53 M N -0.662 118.959 119.600 0.036 0.000 2.175 53 M HA -0.136 4.338 4.480 -0.010 0.000 0.264 53 M C 2.203 178.520 176.300 0.029 0.000 1.063 53 M CA 1.971 57.294 55.300 0.039 0.000 1.119 53 M CB -1.453 31.175 32.600 0.047 0.000 1.377 53 M HN 0.583 nan 8.290 nan 0.000 0.415 54 H N 0.025 119.049 119.070 -0.077 0.000 2.290 54 H HA -0.200 4.347 4.556 -0.015 0.000 0.298 54 H C 1.686 176.897 175.328 -0.195 0.000 1.087 54 H CA 2.321 58.260 56.048 -0.182 0.000 1.291 54 H CB -0.287 29.274 29.762 -0.334 0.000 1.369 54 H HN 0.275 nan 8.280 nan 0.000 0.492 55 Y N -0.111 120.140 120.300 -0.081 0.000 2.242 55 Y HA -0.102 4.437 4.550 -0.017 0.000 0.291 55 Y C 2.754 178.604 175.900 -0.084 0.000 1.137 55 Y CA 0.950 58.973 58.100 -0.128 0.000 1.181 55 Y CB -0.381 38.026 38.460 -0.087 0.000 0.989 55 Y HN 0.249 nan 8.280 nan 0.000 0.527 56 L N -0.865 120.394 121.223 0.060 0.000 2.046 56 L HA -0.173 4.161 4.340 -0.010 0.000 0.208 56 L C 2.454 179.385 176.870 0.102 0.000 1.077 56 L CA 1.607 56.481 54.840 0.057 0.000 0.747 56 L CB -0.859 41.214 42.059 0.022 0.000 0.896 56 L HN 0.383 nan 8.230 nan 0.000 0.432 57 G N -1.330 107.484 108.800 0.024 0.000 2.418 57 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.217 57 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.217 57 G C 1.388 176.285 174.900 -0.006 0.000 1.158 57 G CA 0.143 45.249 45.100 0.011 0.000 0.771 57 G HN 0.316 nan 8.290 nan 0.000 0.545 58 Q N -0.440 119.301 119.800 -0.099 0.000 2.124 58 Q HA -0.126 4.208 4.340 -0.010 0.000 0.202 58 Q C 2.146 178.192 176.000 0.077 0.000 0.977 58 Q CA 1.133 56.900 55.803 -0.061 0.000 0.850 58 Q CB -0.576 28.072 28.738 -0.151 0.000 0.901 58 Q HN 0.680 nan 8.270 nan 0.000 0.429 59 Y N 1.128 121.437 120.300 0.014 0.000 2.097 59 Y HA -0.238 4.307 4.550 -0.008 0.000 0.282 59 Y C 2.155 178.085 175.900 0.051 0.000 1.152 59 Y CA 1.628 59.752 58.100 0.040 0.000 1.136 59 Y CB -0.298 38.188 38.460 0.043 0.000 0.975 59 Y HN 0.003 nan 8.280 nan 0.000 0.498 60 I N -0.354 120.362 120.570 0.243 0.000 2.226 60 I HA -0.349 3.815 4.170 -0.010 0.000 0.245 60 I C 2.664 178.870 176.117 0.149 0.000 1.100 60 I CA 1.789 63.195 61.300 0.177 0.000 1.374 60 I CB -0.330 37.804 38.000 0.223 0.000 1.057 60 I HN 0.382 nan 8.210 nan 0.000 0.413 61 M N 0.195 119.881 119.600 0.143 0.000 2.099 61 M HA -0.162 4.312 4.480 -0.010 0.000 0.262 61 M C 2.240 178.620 176.300 0.133 0.000 1.067 61 M CA 1.739 57.158 55.300 0.199 0.000 1.124 61 M CB 0.098 32.738 32.600 0.067 0.000 1.353 61 M HN 0.017 nan 8.290 nan 0.000 0.410 62 V N 0.619 120.549 119.914 0.027 0.000 2.453 62 V HA -0.211 3.903 4.120 -0.010 0.000 0.247 62 V C 1.960 178.007 176.094 -0.079 0.000 1.048 62 V CA 1.635 63.925 62.300 -0.016 0.000 1.049 62 V CB -0.670 31.140 31.823 -0.021 0.000 0.672 62 V HN 0.461 nan 8.190 nan 0.000 0.457 63 K N -0.358 119.945 120.400 -0.163 0.000 2.439 63 K HA -0.010 4.304 4.320 -0.010 0.000 0.197 63 K C 0.350 176.841 176.600 -0.183 0.000 1.041 63 K CA 0.154 56.315 56.287 -0.209 0.000 0.970 63 K CB -0.072 32.211 32.500 -0.363 0.000 0.773 63 K HN 0.487 nan 8.250 nan 0.000 0.479 64 Q N 0.062 119.757 119.800 -0.176 0.000 2.460 64 Q HA -0.187 4.147 4.340 -0.010 0.000 0.311 64 Q C 0.407 176.116 176.000 -0.484 0.000 1.396 64 Q CA 0.015 55.566 55.803 -0.420 0.000 0.838 64 Q CB -1.824 26.686 28.738 -0.379 0.000 1.140 64 Q HN 0.382 nan 8.270 nan 0.000 0.415 65 L N -0.484 120.572 121.223 -0.278 0.000 2.313 65 L HA -0.017 4.316 4.340 -0.010 0.000 0.214 65 L C 1.144 177.864 176.870 -0.250 0.000 1.119 65 L CA 0.402 55.139 54.840 -0.172 0.000 0.809 65 L CB -0.376 41.671 42.059 -0.020 0.000 0.933 65 L HN 0.428 nan 8.230 nan 0.000 0.449 66 Y N -0.694 119.491 120.300 -0.192 0.000 2.480 66 Y HA 0.183 4.727 4.550 -0.010 0.000 0.338 66 Y C 0.357 176.064 175.900 -0.321 0.000 1.220 66 Y CA -1.751 56.161 58.100 -0.312 0.000 1.430 66 Y CB -0.183 38.135 38.460 -0.236 0.000 1.311 66 Y HN -0.101 nan 8.280 nan 0.000 0.575 67 D N 2.775 122.939 120.400 -0.392 0.000 2.358 67 D HA -0.049 4.585 4.640 -0.010 0.000 0.258 67 D C 0.879 177.159 176.300 -0.033 0.000 1.223 67 D CA 0.084 53.916 54.000 -0.279 0.000 0.886 67 D CB 1.234 41.807 40.800 -0.379 0.000 1.120 67 D HN 0.830 nan 8.370 nan 0.000 0.482 68 Q N 2.689 122.465 119.800 -0.039 0.000 2.297 68 Q HA -0.184 4.150 4.340 -0.010 0.000 0.208 68 Q C 1.041 177.087 176.000 0.077 0.000 0.981 68 Q CA 1.599 57.452 55.803 0.082 0.000 0.876 68 Q CB 0.192 28.934 28.738 0.007 0.000 0.921 68 Q HN 0.466 nan 8.270 nan 0.000 0.446 69 Q N -0.455 119.365 119.800 0.033 0.000 2.356 69 Q HA 0.156 4.490 4.340 -0.010 0.000 0.205 69 Q C -0.264 175.745 176.000 0.016 0.000 0.901 69 Q CA 0.390 56.209 55.803 0.027 0.000 0.938 69 Q CB 1.022 29.776 28.738 0.026 0.000 1.081 69 Q HN 0.458 nan 8.270 nan 0.000 0.517 70 E N 0.573 120.763 120.200 -0.017 0.000 2.829 70 E HA 0.102 4.446 4.350 -0.010 0.000 0.350 70 E C -0.173 176.333 176.600 -0.156 0.000 1.119 70 E CA 0.098 56.462 56.400 -0.060 0.000 0.764 70 E CB 0.436 30.074 29.700 -0.104 0.000 1.576 70 E HN -0.002 nan 8.360 nan 0.000 0.379 71 Q N 1.285 121.056 119.800 -0.048 0.000 2.482 71 Q HA -0.091 4.243 4.340 -0.010 0.000 0.209 71 Q C 1.469 177.391 176.000 -0.131 0.000 0.961 71 Q CA 0.625 56.388 55.803 -0.067 0.000 0.945 71 Q CB 0.053 28.713 28.738 -0.130 0.000 1.012 71 Q HN 0.642 nan 8.270 nan 0.000 0.515 72 H N -1.253 117.738 119.070 -0.131 0.000 2.535 72 H HA 0.117 4.667 4.556 -0.011 0.000 0.273 72 H C 0.307 175.499 175.328 -0.227 0.000 0.983 72 H CA 0.060 56.017 56.048 -0.151 0.000 1.238 72 H CB 0.128 29.828 29.762 -0.104 0.000 1.412 72 H HN 0.055 nan 8.280 nan 0.000 0.562 73 M N 2.438 121.585 119.600 -0.755 0.000 2.146 73 M HA 0.230 4.704 4.480 -0.010 0.000 0.357 73 M C -0.701 175.172 176.300 -0.712 0.000 1.261 73 M CA -0.699 54.174 55.300 -0.713 0.000 1.106 73 M CB 1.946 34.110 32.600 -0.727 0.000 1.612 73 M HN -0.113 nan 8.290 nan 0.000 0.470 74 V N 5.606 125.083 119.914 -0.727 0.000 2.357 74 V HA 0.322 4.436 4.120 -0.010 0.000 0.284 74 V C -0.774 175.109 176.094 -0.350 0.000 1.018 74 V CA -0.631 61.301 62.300 -0.612 0.000 0.841 74 V CB 0.804 32.138 31.823 -0.815 0.000 0.991 74 V HN 0.634 nan 8.190 nan 0.000 0.437 75 Y N 3.653 123.880 120.300 -0.121 0.000 2.518 75 Y HA 0.243 4.788 4.550 -0.009 0.000 0.344 75 Y C 1.350 177.246 175.900 -0.007 0.000 0.982 75 Y CA -1.078 56.986 58.100 -0.060 0.000 1.234 75 Y CB 0.842 39.261 38.460 -0.070 0.000 1.114 75 Y HN 0.879 nan 8.280 nan 0.000 0.515 76 C N -0.968 118.454 119.300 0.203 0.000 3.065 76 C HA 0.396 4.850 4.460 -0.010 0.000 0.285 76 C C 1.465 176.542 174.990 0.144 0.000 1.257 76 C CA -0.406 58.724 59.018 0.186 0.000 1.691 76 C CB -0.933 26.962 27.740 0.259 0.000 2.089 76 C HN 0.909 nan 8.230 nan 0.000 0.630 77 G N 0.254 109.127 108.800 0.121 0.000 2.305 77 G HA2 0.412 4.365 3.960 -0.010 0.000 0.243 77 G HA3 0.412 4.365 3.960 -0.010 0.000 0.243 77 G C 1.206 176.140 174.900 0.056 0.000 1.288 77 G CA 0.761 45.906 45.100 0.075 0.000 0.901 77 G HN 1.727 nan 8.290 nan 0.000 0.516 78 G N 1.833 110.662 108.800 0.048 0.000 2.217 78 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.246 78 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.246 78 G C 0.216 175.148 174.900 0.053 0.000 0.990 78 G CA 0.596 45.719 45.100 0.039 0.000 0.627 78 G HN 1.020 nan 8.290 nan 0.000 0.522 79 D N -0.811 119.636 120.400 0.077 0.000 2.272 79 D HA 0.598 5.232 4.640 -0.010 0.000 0.247 79 D C 1.506 177.869 176.300 0.105 0.000 0.990 79 D CA -0.452 53.611 54.000 0.105 0.000 0.931 79 D CB 1.056 41.946 40.800 0.148 0.000 1.195 79 D HN 0.132 nan 8.370 nan 0.000 0.477 80 L N 3.141 124.431 121.223 0.112 0.000 2.089 80 L HA -0.117 4.217 4.340 -0.010 0.000 0.213 80 L C 1.701 178.597 176.870 0.043 0.000 1.079 80 L CA 1.747 56.627 54.840 0.067 0.000 0.758 80 L CB -0.961 41.130 42.059 0.055 0.000 0.891 80 L HN 0.684 nan 8.230 nan 0.000 0.433 81 L N -0.237 121.037 121.223 0.084 0.000 2.046 81 L HA -0.016 4.318 4.340 -0.010 0.000 0.208 81 L C 2.344 179.261 176.870 0.077 0.000 1.077 81 L CA 2.099 56.973 54.840 0.056 0.000 0.747 81 L CB -1.428 40.728 42.059 0.161 0.000 0.896 81 L HN 0.312 nan 8.230 nan 0.000 0.432 82 G N -1.372 107.494 108.800 0.110 0.000 2.422 82 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.218 82 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.218 82 G C 1.472 176.406 174.900 0.056 0.000 1.146 82 G CA 0.833 45.992 45.100 0.099 0.000 0.769 82 G HN 0.448 nan 8.290 nan 0.000 0.547 83 E N 0.280 120.505 120.200 0.043 0.000 2.051 83 E HA -0.029 4.315 4.350 -0.010 0.000 0.192 83 E C 2.416 179.021 176.600 0.007 0.000 0.991 83 E CA 0.596 57.010 56.400 0.023 0.000 0.799 83 E CB -0.495 29.217 29.700 0.020 0.000 0.748 83 E HN 0.341 nan 8.360 nan 0.000 0.449 84 L N -0.017 121.203 121.223 -0.005 0.000 2.046 84 L HA -0.152 4.182 4.340 -0.010 0.000 0.208 84 L C 2.351 179.203 176.870 -0.029 0.000 1.077 84 L CA 1.201 56.025 54.840 -0.026 0.000 0.747 84 L CB -0.265 41.763 42.059 -0.051 0.000 0.896 84 L HN 0.298 nan 8.230 nan 0.000 0.432 85 L N -0.508 120.700 121.223 -0.025 0.000 2.201 85 L HA -0.068 4.266 4.340 -0.010 0.000 0.212 85 L C 1.447 178.308 176.870 -0.014 0.000 1.105 85 L CA 0.840 55.656 54.840 -0.041 0.000 0.775 85 L CB -0.647 41.390 42.059 -0.037 0.000 0.913 85 L HN 0.567 nan 8.230 nan 0.000 0.440 86 G N 0.850 109.655 108.800 0.008 0.000 2.176 86 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.252 86 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.252 86 G C 0.121 175.039 174.900 0.030 0.000 1.024 86 G CA 0.168 45.276 45.100 0.015 0.000 0.755 86 G HN 0.411 nan 8.290 nan 0.000 0.507 87 R N -1.556 118.975 120.500 0.052 0.000 2.740 87 R HA 0.432 4.766 4.340 -0.010 0.000 0.273 87 R C 0.903 177.265 176.300 0.104 0.000 0.998 87 R CA -0.834 55.313 56.100 0.078 0.000 0.900 87 R CB 0.919 31.281 30.300 0.104 0.000 1.223 87 R HN 0.160 nan 8.270 nan 0.000 0.466 88 Q N 0.248 120.106 119.800 0.096 0.000 2.245 88 Q HA 0.004 4.338 4.340 -0.010 0.000 0.201 88 Q C 0.118 176.213 176.000 0.158 0.000 0.955 88 Q CA 1.079 56.940 55.803 0.097 0.000 0.870 88 Q CB 0.448 29.218 28.738 0.053 0.000 0.945 88 Q HN 0.633 nan 8.270 nan 0.000 0.461 89 S N -1.096 114.720 115.700 0.192 0.000 2.587 89 S HA 0.627 5.091 4.470 -0.010 0.000 0.269 89 S C -1.041 173.726 174.600 0.278 0.000 1.154 89 S CA -1.096 57.241 58.200 0.229 0.000 0.824 89 S CB 1.315 64.674 63.200 0.264 0.000 1.118 89 S HN 0.258 nan 8.310 nan 0.000 0.462 90 F N -1.181 118.800 119.950 0.053 0.000 2.711 90 F HA 0.875 5.398 4.527 -0.008 0.000 0.313 90 F C -0.721 175.085 175.800 0.010 0.000 1.141 90 F CA -0.807 57.209 58.000 0.027 0.000 0.941 90 F CB 1.345 40.353 39.000 0.013 0.000 1.349 90 F HN 0.739 nan 8.300 nan 0.000 0.464 91 S N 0.783 116.551 115.700 0.112 0.000 2.451 91 S HA 0.486 4.950 4.470 -0.010 0.000 0.301 91 S C 0.401 175.096 174.600 0.158 0.000 1.116 91 S CA -0.553 57.678 58.200 0.050 0.000 1.093 91 S CB 1.521 64.842 63.200 0.203 0.000 1.017 91 S HN 0.679 nan 8.310 nan 0.000 0.482 92 V N 6.271 126.221 119.914 0.059 0.000 2.720 92 V HA -0.101 4.013 4.120 -0.010 0.000 0.256 92 V C 2.180 178.320 176.094 0.077 0.000 1.082 92 V CA 1.602 63.979 62.300 0.129 0.000 1.101 92 V CB -0.632 31.229 31.823 0.063 0.000 0.693 92 V HN 0.815 nan 8.190 nan 0.000 0.479 93 K N -0.016 120.417 120.400 0.054 0.000 2.288 93 K HA -0.028 4.286 4.320 -0.010 0.000 0.201 93 K C -0.032 176.555 176.600 -0.023 0.000 1.048 93 K CA 0.759 57.032 56.287 -0.024 0.000 0.956 93 K CB 0.080 32.505 32.500 -0.126 0.000 0.746 93 K HN 0.441 nan 8.250 nan 0.000 0.461 94 D N 0.784 121.190 120.400 0.010 0.000 2.441 94 D HA 0.085 4.718 4.640 -0.010 0.000 0.287 94 D C -2.046 174.223 176.300 -0.052 0.000 1.198 94 D CA -1.346 52.643 54.000 -0.018 0.000 0.894 94 D CB 1.299 42.110 40.800 0.017 0.000 1.070 94 D HN 0.020 nan 8.370 nan 0.000 0.499 95 P HA -0.069 nan 4.420 nan 0.000 0.245 95 P C 1.406 178.388 177.300 -0.530 0.000 1.212 95 P CA 0.327 63.184 63.100 -0.405 0.000 0.774 95 P CB 0.397 31.630 31.700 -0.779 0.000 0.999 96 S N 1.060 116.572 115.700 -0.313 0.000 2.387 96 S HA -0.085 4.378 4.470 -0.010 0.000 0.230 96 S C -0.564 173.972 174.600 -0.106 0.000 1.035 96 S CA 1.158 59.252 58.200 -0.176 0.000 1.014 96 S CB -2.250 60.912 63.200 -0.064 0.000 0.836 96 S HN 0.155 nan 8.310 nan 0.000 0.466 97 P HA 0.039 nan 4.420 nan 0.000 0.219 97 P C 1.706 178.889 177.300 -0.195 0.000 1.150 97 P CA 0.515 63.548 63.100 -0.111 0.000 0.814 97 P CB -0.135 31.520 31.700 -0.076 0.000 0.787 98 L N -1.623 119.402 121.223 -0.329 0.000 2.072 98 L HA -0.101 4.232 4.340 -0.010 0.000 0.205 98 L C 2.353 179.224 176.870 0.003 0.000 1.079 98 L CA 1.682 56.316 54.840 -0.344 0.000 0.752 98 L CB -1.329 40.435 42.059 -0.492 0.000 0.906 98 L HN -0.030 nan 8.230 nan 0.000 0.436 99 Y N -0.643 119.582 120.300 -0.126 0.000 2.224 99 Y HA -0.244 4.321 4.550 0.025 0.000 0.289 99 Y C 2.314 178.173 175.900 -0.068 0.000 1.146 99 Y CA 0.320 58.374 58.100 -0.075 0.000 1.182 99 Y CB -0.227 38.207 38.460 -0.044 0.000 0.983 99 Y HN 0.283 nan 8.280 nan 0.000 0.524 100 D N 0.223 120.676 120.400 0.088 0.000 2.104 100 D HA -0.227 4.407 4.640 -0.010 0.000 0.194 100 D C 2.132 178.431 176.300 -0.001 0.000 0.994 100 D CA 1.171 55.188 54.000 0.028 0.000 0.830 100 D CB -0.342 40.458 40.800 0.001 0.000 0.959 100 D HN 0.238 nan 8.370 nan 0.000 0.452 101 M N 0.359 119.943 119.600 -0.027 0.000 2.117 101 M HA -0.109 4.365 4.480 -0.010 0.000 0.262 101 M C 2.050 178.329 176.300 -0.035 0.000 1.065 101 M CA 1.107 56.380 55.300 -0.046 0.000 1.114 101 M CB -0.486 32.062 32.600 -0.088 0.000 1.361 101 M HN 0.014 nan 8.290 nan 0.000 0.408 102 L N -0.461 120.749 121.223 -0.022 0.000 2.046 102 L HA -0.214 4.120 4.340 -0.010 0.000 0.208 102 L C 2.630 179.481 176.870 -0.032 0.000 1.077 102 L CA 1.110 55.931 54.840 -0.031 0.000 0.747 102 L CB -0.656 41.381 42.059 -0.036 0.000 0.896 102 L HN 0.305 nan 8.230 nan 0.000 0.432 103 R N 0.354 120.841 120.500 -0.021 0.000 2.091 103 R HA -0.189 4.144 4.340 -0.010 0.000 0.238 103 R C 2.190 178.479 176.300 -0.018 0.000 1.136 103 R CA 1.512 57.599 56.100 -0.021 0.000 0.959 103 R CB -0.188 30.108 30.300 -0.008 0.000 0.856 103 R HN 0.349 nan 8.270 nan 0.000 0.437 104 K N -0.428 119.962 120.400 -0.017 0.000 2.365 104 K HA 0.046 4.360 4.320 -0.010 0.000 0.197 104 K C 1.071 177.659 176.600 -0.020 0.000 1.042 104 K CA 0.587 56.864 56.287 -0.016 0.000 0.987 104 K CB 0.275 32.765 32.500 -0.016 0.000 0.779 104 K HN 0.160 nan 8.250 nan 0.000 0.484 105 N N 0.195 118.880 118.700 -0.026 0.000 2.177 105 N HA 0.133 4.867 4.740 -0.010 0.000 0.218 105 N C -0.706 174.790 175.510 -0.025 0.000 1.182 105 N CA 0.133 53.166 53.050 -0.030 0.000 0.882 105 N CB 1.029 39.490 38.487 -0.043 0.000 1.052 105 N HN 0.037 nan 8.380 nan 0.000 0.519 106 L N 1.521 122.732 121.223 -0.019 0.000 2.333 106 L HA 0.480 4.814 4.340 -0.010 0.000 0.280 106 L C -0.333 176.534 176.870 -0.005 0.000 1.004 106 L CA -0.808 54.027 54.840 -0.009 0.000 0.820 106 L CB 2.443 44.494 42.059 -0.013 0.000 1.247 106 L HN -0.312 nan 8.230 nan 0.000 0.416 107 V N 1.921 121.837 119.914 0.004 0.000 2.432 107 V HA 0.539 4.653 4.120 -0.010 0.000 0.275 107 V C 0.422 176.519 176.094 0.006 0.000 1.043 107 V CA -0.284 62.017 62.300 0.003 0.000 0.925 107 V CB 1.401 33.227 31.823 0.004 0.000 0.985 107 V HN 0.915 nan 8.190 nan 0.000 0.466 108 T N 2.149 116.703 114.554 0.000 0.000 2.896 108 T HA 0.651 4.995 4.350 -0.010 0.000 0.297 108 T C 0.169 174.867 174.700 -0.003 0.000 1.108 108 T CA -0.718 61.382 62.100 -0.000 0.000 1.004 108 T CB 1.776 70.640 68.868 -0.006 0.000 1.159 108 T HN 0.237 nan 8.240 nan 0.000 0.499 109 L N 0.737 121.958 121.223 -0.003 0.000 2.609 109 L HA 0.379 4.713 4.340 -0.010 0.000 0.230 109 L C 2.572 179.439 176.870 -0.005 0.000 1.087 109 L CA 0.232 55.070 54.840 -0.004 0.000 0.874 109 L CB -0.172 41.885 42.059 -0.004 0.000 1.114 109 L HN 0.915 nan 8.230 nan 0.000 0.488 110 A N -0.466 122.350 122.820 -0.006 0.000 2.238 110 A HA 0.155 4.469 4.320 -0.010 0.000 0.208 110 A C 0.892 178.470 177.584 -0.009 0.000 1.177 110 A CA 0.657 52.689 52.037 -0.008 0.000 0.804 110 A CB -0.312 18.683 19.000 -0.009 0.000 0.823 110 A HN 0.267 nan 8.150 nan 0.000 0.482 111 T N 0.000 114.549 114.554 -0.009 0.000 3.816 111 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 111 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 111 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 111 T HN 0.000 nan 8.240 nan 0.000 0.658