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 3fxt_1_D DATA FIRST_RESID 43 DATA SEQUENCE SMDLQGELDR FGGISVRLAR LDALDRLDAA AFQKGLQAAV QQWRSEGRTA DATA SEQUENCE VWLHIPILQS RFIAPAASLG FCFHHAESDS STLTLWLR 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.570 174.600 -0.050 0.000 1.055 43 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 43 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 44 M N 2.249 121.809 119.600 -0.066 0.000 2.108 44 M HA 0.432 4.912 4.480 -0.000 0.000 0.354 44 M C -1.231 175.035 176.300 -0.056 0.000 1.229 44 M CA -0.220 55.050 55.300 -0.051 0.000 1.081 44 M CB 0.548 33.117 32.600 -0.052 0.000 1.606 44 M HN 0.735 nan 8.290 nan 0.000 0.467 45 D N 4.279 124.667 120.400 -0.019 0.000 2.295 45 D HA 0.165 4.805 4.640 -0.000 0.000 0.248 45 D C 0.183 176.505 176.300 0.036 0.000 1.154 45 D CA -0.293 53.711 54.000 0.006 0.000 0.857 45 D CB 0.917 41.730 40.800 0.022 0.000 1.117 45 D HN 0.565 nan 8.370 nan 0.000 0.468 46 L N 2.881 124.147 121.223 0.071 0.000 2.591 46 L HA 0.151 4.491 4.340 -0.000 0.000 0.228 46 L C 0.995 177.955 176.870 0.150 0.000 1.133 46 L CA 0.521 55.438 54.840 0.127 0.000 0.880 46 L CB -1.023 41.150 42.059 0.190 0.000 1.033 46 L HN 0.626 nan 8.230 nan 0.000 0.450 47 Q N -0.361 119.518 119.800 0.131 0.000 2.468 47 Q HA -0.180 4.160 4.340 -0.000 0.000 0.289 47 Q C 0.767 176.834 176.000 0.112 0.000 1.299 47 Q CA 0.393 56.257 55.803 0.103 0.000 0.838 47 Q CB -1.914 26.865 28.738 0.068 0.000 1.195 47 Q HN 0.559 nan 8.270 nan 0.000 0.456 48 G N 0.647 109.545 108.800 0.162 0.000 2.527 48 G HA2 0.285 4.245 3.960 -0.000 0.000 0.248 48 G HA3 0.285 4.245 3.960 -0.000 0.000 0.248 48 G C -0.294 174.614 174.900 0.014 0.000 1.231 48 G CA -0.347 44.805 45.100 0.086 0.000 0.838 48 G HN 0.234 nan 8.290 nan 0.000 0.570 49 E N 0.327 120.510 120.200 -0.028 0.000 2.145 49 E HA 0.199 4.549 4.350 -0.000 0.000 0.270 49 E C -0.809 175.744 176.600 -0.079 0.000 0.906 49 E CA -0.781 55.597 56.400 -0.036 0.000 0.761 49 E CB 2.281 31.972 29.700 -0.015 0.000 1.116 49 E HN 0.258 nan 8.360 nan 0.000 0.408 50 L N 4.022 125.197 121.223 -0.080 0.000 2.367 50 L HA 0.140 4.480 4.340 -0.000 0.000 0.275 50 L C -0.390 176.437 176.870 -0.072 0.000 1.129 50 L CA 0.164 54.948 54.840 -0.092 0.000 0.839 50 L CB 0.443 42.456 42.059 -0.077 0.000 1.133 50 L HN 0.459 nan 8.230 nan 0.000 0.453 51 D N 2.212 122.574 120.400 -0.063 0.000 2.326 51 D HA 0.303 4.943 4.640 -0.000 0.000 0.248 51 D C 0.825 177.056 176.300 -0.114 0.000 1.001 51 D CA -0.638 53.322 54.000 -0.067 0.000 0.961 51 D CB 0.668 41.461 40.800 -0.012 0.000 1.183 51 D HN 0.556 nan 8.370 nan 0.000 0.502 52 R N -0.311 120.036 120.500 -0.255 0.000 2.200 52 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 52 R C 0.416 176.442 176.300 -0.456 0.000 1.127 52 R CA 1.141 56.992 56.100 -0.415 0.000 0.989 52 R CB -0.647 29.295 30.300 -0.597 0.000 0.869 52 R HN 0.387 nan 8.270 nan 0.000 0.459 53 F N 0.431 120.385 119.950 0.006 0.000 2.693 53 F HA 0.418 4.945 4.527 -0.000 0.000 0.303 53 F C 1.432 177.249 175.800 0.029 0.000 1.097 53 F CA 0.169 58.188 58.000 0.032 0.000 1.330 53 F CB 0.815 39.852 39.000 0.063 0.000 1.067 53 F HN 0.295 nan 8.300 nan 0.000 0.565 54 G N 0.226 109.086 108.800 0.100 0.000 2.141 54 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.231 54 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.231 54 G C 0.564 175.468 174.900 0.006 0.000 0.984 54 G CA -0.304 44.821 45.100 0.041 0.000 0.660 54 G HN 0.748 nan 8.290 nan 0.000 0.525 55 G N -0.552 108.273 108.800 0.041 0.000 2.476 55 G HA2 0.633 4.593 3.960 -0.000 0.000 0.286 55 G HA3 0.633 4.593 3.960 -0.000 0.000 0.286 55 G C -0.143 174.702 174.900 -0.091 0.000 1.177 55 G CA -0.654 44.450 45.100 0.006 0.000 0.870 55 G HN 0.418 nan 8.290 nan 0.000 0.528 56 I N 0.614 121.062 120.570 -0.203 0.000 2.404 56 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 56 I C 0.006 176.049 176.117 -0.124 0.000 0.992 56 I CA -0.820 60.271 61.300 -0.349 0.000 1.149 56 I CB 1.236 38.648 38.000 -0.981 0.000 1.315 56 I HN 0.195 nan 8.210 nan 0.000 0.446 57 S N 4.847 120.516 115.700 -0.051 0.000 2.454 57 S HA 0.697 5.167 4.470 -0.000 0.000 0.306 57 S C -0.260 174.378 174.600 0.064 0.000 1.100 57 S CA -0.546 57.696 58.200 0.070 0.000 1.087 57 S CB 2.108 65.373 63.200 0.108 0.000 1.019 57 S HN 0.324 nan 8.310 nan 0.000 0.480 58 V N 4.396 124.371 119.914 0.102 0.000 2.444 58 V HA 0.486 4.606 4.120 -0.000 0.000 0.294 58 V C -0.237 175.946 176.094 0.148 0.000 1.022 58 V CA -0.761 61.613 62.300 0.124 0.000 0.850 58 V CB 1.565 33.480 31.823 0.153 0.000 0.992 58 V HN 0.736 nan 8.190 nan 0.000 0.426 59 R N 4.387 124.968 120.500 0.136 0.000 2.246 59 R HA 0.418 4.758 4.340 -0.000 0.000 0.332 59 R C 0.459 176.787 176.300 0.047 0.000 0.974 59 R CA -0.741 55.437 56.100 0.131 0.000 0.837 59 R CB 1.414 31.776 30.300 0.104 0.000 1.145 59 R HN 0.533 nan 8.270 nan 0.000 0.467 60 L N 2.319 123.545 121.223 0.005 0.000 2.131 60 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 60 L C 2.267 179.124 176.870 -0.021 0.000 1.092 60 L CA 1.723 56.510 54.840 -0.090 0.000 0.759 60 L CB -1.061 40.901 42.059 -0.162 0.000 0.903 60 L HN 0.771 nan 8.230 nan 0.000 0.435 61 A N -0.257 122.576 122.820 0.021 0.000 1.940 61 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 61 A C 2.471 180.066 177.584 0.017 0.000 1.176 61 A CA 1.615 53.668 52.037 0.025 0.000 0.631 61 A CB -0.350 18.667 19.000 0.028 0.000 0.814 61 A HN 0.364 nan 8.150 nan 0.000 0.446 62 R N -1.752 118.758 120.500 0.017 0.000 2.090 62 R HA 0.092 4.432 4.340 -0.000 0.000 0.219 62 R C 2.104 178.412 176.300 0.013 0.000 1.100 62 R CA 0.892 57.002 56.100 0.017 0.000 0.991 62 R CB -0.443 29.871 30.300 0.023 0.000 0.893 62 R HN 0.457 nan 8.270 nan 0.000 0.443 63 L N 1.363 122.589 121.223 0.005 0.000 2.046 63 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 63 L C 0.254 177.115 176.870 -0.014 0.000 1.077 63 L CA 1.930 56.768 54.840 -0.003 0.000 0.747 63 L CB -0.144 41.905 42.059 -0.016 0.000 0.896 63 L HN 0.010 nan 8.230 nan 0.000 0.432 64 D N -1.379 119.005 120.400 -0.027 0.000 2.502 64 D HA 0.391 5.031 4.640 -0.000 0.000 0.301 64 D C 1.091 177.406 176.300 0.026 0.000 1.202 64 D CA 0.531 54.533 54.000 0.003 0.000 0.878 64 D CB 0.787 41.589 40.800 0.003 0.000 1.062 64 D HN 0.254 nan 8.370 nan 0.000 0.499 65 A N 1.852 124.685 122.820 0.022 0.000 1.908 65 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 65 A C 1.780 179.380 177.584 0.027 0.000 1.181 65 A CA 0.963 53.014 52.037 0.022 0.000 0.627 65 A CB -0.350 18.661 19.000 0.018 0.000 0.818 65 A HN 0.567 nan 8.150 nan 0.000 0.445 66 L N -0.594 120.646 121.223 0.029 0.000 2.627 66 L HA 0.086 4.426 4.340 -0.000 0.000 0.232 66 L C 0.253 177.144 176.870 0.035 0.000 1.150 66 L CA 0.126 54.983 54.840 0.028 0.000 0.917 66 L CB -0.445 41.628 42.059 0.024 0.000 1.104 66 L HN 0.333 nan 8.230 nan 0.000 0.445 67 D N 1.767 122.196 120.400 0.049 0.000 2.735 67 D HA -0.219 4.421 4.640 -0.000 0.000 0.235 67 D C 0.877 177.211 176.300 0.057 0.000 1.175 67 D CA 0.708 54.745 54.000 0.062 0.000 0.683 67 D CB -0.290 40.532 40.800 0.036 0.000 1.008 67 D HN 0.380 nan 8.370 nan 0.000 0.416 68 R N -0.447 120.096 120.500 0.073 0.000 2.508 68 R HA 0.203 4.543 4.340 -0.000 0.000 0.300 68 R C 0.270 176.626 176.300 0.094 0.000 0.970 68 R CA -0.640 55.498 56.100 0.064 0.000 1.102 68 R CB 0.691 31.019 30.300 0.047 0.000 1.246 68 R HN 0.106 nan 8.270 nan 0.000 0.539 69 L N 1.794 123.115 121.223 0.163 0.000 2.276 69 L HA 0.238 4.578 4.340 -0.000 0.000 0.286 69 L C -0.422 176.617 176.870 0.281 0.000 1.061 69 L CA -0.405 54.569 54.840 0.224 0.000 0.807 69 L CB 1.140 43.336 42.059 0.228 0.000 1.177 69 L HN -0.053 nan 8.230 nan 0.000 0.429 70 D N 3.562 124.084 120.400 0.203 0.000 2.389 70 D HA 0.287 4.927 4.640 -0.000 0.000 0.247 70 D C 1.128 177.604 176.300 0.294 0.000 1.128 70 D CA 0.639 54.739 54.000 0.168 0.000 0.884 70 D CB 1.647 42.511 40.800 0.108 0.000 1.194 70 D HN 0.753 nan 8.370 nan 0.000 0.441 71 A N 3.862 126.795 122.820 0.189 0.000 1.940 71 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 71 A C 2.116 179.884 177.584 0.306 0.000 1.176 71 A CA 2.002 54.198 52.037 0.265 0.000 0.631 71 A CB -0.973 18.040 19.000 0.021 0.000 0.814 71 A HN 0.701 nan 8.150 nan 0.000 0.446 72 A N -0.432 122.492 122.820 0.173 0.000 1.929 72 A HA 0.275 4.595 4.320 -0.000 0.000 0.216 72 A C 2.479 180.129 177.584 0.109 0.000 1.176 72 A CA 1.739 53.847 52.037 0.119 0.000 0.628 72 A CB -0.915 18.125 19.000 0.066 0.000 0.816 72 A HN 1.029 nan 8.150 nan 0.000 0.444 73 A N -1.044 121.854 122.820 0.130 0.000 1.933 73 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 73 A C 2.014 179.658 177.584 0.100 0.000 1.175 73 A CA 1.595 53.688 52.037 0.094 0.000 0.628 73 A CB -0.697 18.363 19.000 0.101 0.000 0.814 73 A HN 0.679 nan 8.150 nan 0.000 0.444 74 F N 0.520 120.501 119.950 0.051 0.000 2.102 74 F HA -0.179 4.348 4.527 0.000 0.000 0.298 74 F C 2.424 178.207 175.800 -0.028 0.000 1.105 74 F CA 2.188 60.173 58.000 -0.024 0.000 1.239 74 F CB -0.469 38.506 39.000 -0.043 0.000 0.991 74 F HN 0.368 nan 8.300 nan 0.000 0.474 75 Q N 0.617 120.391 119.800 -0.045 0.000 2.061 75 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 75 Q C 2.428 178.302 176.000 -0.209 0.000 0.984 75 Q CA 2.131 57.838 55.803 -0.161 0.000 0.846 75 Q CB -0.300 28.442 28.738 0.007 0.000 0.902 75 Q HN 0.492 nan 8.270 nan 0.000 0.421 76 K N -0.809 119.514 120.400 -0.127 0.000 2.032 76 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 76 K C 1.983 178.473 176.600 -0.184 0.000 1.048 76 K CA 1.458 57.673 56.287 -0.119 0.000 0.927 76 K CB -0.436 32.024 32.500 -0.066 0.000 0.712 76 K HN 0.342 nan 8.250 nan 0.000 0.441 77 G N 1.350 110.016 108.800 -0.223 0.000 2.418 77 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 77 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 77 G C 1.401 176.076 174.900 -0.376 0.000 1.158 77 G CA 0.752 45.695 45.100 -0.262 0.000 0.771 77 G HN 0.295 nan 8.290 nan 0.000 0.545 78 L N 0.206 121.111 121.223 -0.531 0.000 2.056 78 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 78 L C 2.781 179.466 176.870 -0.307 0.000 1.078 78 L CA 2.259 56.790 54.840 -0.516 0.000 0.749 78 L CB -0.535 41.068 42.059 -0.760 0.000 0.901 78 L HN 0.361 nan 8.230 nan 0.000 0.433 79 Q N -0.943 118.712 119.800 -0.242 0.000 2.124 79 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 79 Q C 2.084 177.972 176.000 -0.185 0.000 0.977 79 Q CA 1.634 57.344 55.803 -0.154 0.000 0.850 79 Q CB -0.122 28.549 28.738 -0.111 0.000 0.901 79 Q HN 0.659 nan 8.270 nan 0.000 0.429 80 A N 0.493 123.177 122.820 -0.226 0.000 1.897 80 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 80 A C 2.228 179.591 177.584 -0.368 0.000 1.181 80 A CA 1.420 53.315 52.037 -0.238 0.000 0.620 80 A CB -0.774 18.102 19.000 -0.207 0.000 0.821 80 A HN 0.515 nan 8.150 nan 0.000 0.443 81 A N -0.549 121.949 122.820 -0.535 0.000 1.902 81 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 81 A C 2.225 179.151 177.584 -1.096 0.000 1.181 81 A CA 1.722 53.129 52.037 -1.050 0.000 0.623 81 A CB -0.920 17.288 19.000 -1.319 0.000 0.818 81 A HN 0.351 nan 8.150 nan 0.000 0.443 82 V N -0.082 119.532 119.914 -0.500 0.000 2.295 82 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 82 V C 2.696 178.739 176.094 -0.084 0.000 1.049 82 V CA 2.249 64.493 62.300 -0.094 0.000 1.024 82 V CB -0.764 31.079 31.823 0.033 0.000 0.648 82 V HN 0.624 nan 8.190 nan 0.000 0.447 83 Q N -0.801 118.914 119.800 -0.142 0.000 2.096 83 Q HA -0.310 4.030 4.340 -0.000 0.000 0.204 83 Q C 2.364 178.312 176.000 -0.088 0.000 0.982 83 Q CA 2.185 57.932 55.803 -0.092 0.000 0.850 83 Q CB -0.110 28.571 28.738 -0.095 0.000 0.901 83 Q HN 0.627 nan 8.270 nan 0.000 0.422 84 Q N -0.108 119.582 119.800 -0.184 0.000 2.020 84 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 84 Q C 1.576 177.579 176.000 0.005 0.000 0.982 84 Q CA 1.748 57.462 55.803 -0.149 0.000 0.838 84 Q CB -0.351 28.215 28.738 -0.287 0.000 0.899 84 Q HN 0.408 nan 8.270 nan 0.000 0.423 85 W N 0.850 122.139 121.300 -0.020 0.000 2.342 85 W HA -0.064 4.596 4.660 -0.000 0.000 0.297 85 W C 2.190 178.698 176.519 -0.020 0.000 1.213 85 W CA 1.075 58.409 57.345 -0.018 0.000 1.251 85 W CB -0.746 28.701 29.460 -0.021 0.000 1.136 85 W HN 0.304 nan 8.180 nan 0.000 0.526 86 R N 0.469 121.080 120.500 0.186 0.000 2.080 86 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 86 R C 2.487 178.830 176.300 0.072 0.000 1.137 86 R CA 2.326 58.484 56.100 0.096 0.000 0.943 86 R CB -1.013 29.316 30.300 0.048 0.000 0.846 86 R HN 0.155 nan 8.270 nan 0.000 0.431 87 S N 1.217 116.950 115.700 0.055 0.000 2.399 87 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 87 S C 1.553 176.184 174.600 0.052 0.000 1.022 87 S CA 1.443 59.666 58.200 0.038 0.000 0.983 87 S CB -0.188 63.022 63.200 0.016 0.000 0.803 87 S HN 0.538 nan 8.310 nan 0.000 0.480 88 E N 0.409 120.658 120.200 0.082 0.000 2.437 88 E HA 0.335 4.685 4.350 -0.000 0.000 0.189 88 E C 1.175 177.820 176.600 0.075 0.000 1.054 88 E CA 0.231 56.680 56.400 0.082 0.000 0.874 88 E CB -0.585 29.178 29.700 0.105 0.000 1.011 88 E HN 0.654 nan 8.360 nan 0.000 0.474 89 G N 2.068 110.912 108.800 0.073 0.000 2.143 89 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 89 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 89 G C 0.179 175.112 174.900 0.055 0.000 0.991 89 G CA -0.096 45.039 45.100 0.058 0.000 0.689 89 G HN 0.122 nan 8.290 nan 0.000 0.522 90 R N -0.227 120.308 120.500 0.060 0.000 2.784 90 R HA 0.364 4.704 4.340 -0.000 0.000 0.266 90 R C 1.544 177.848 176.300 0.008 0.000 1.044 90 R CA 0.628 56.736 56.100 0.013 0.000 1.151 90 R CB -0.141 30.133 30.300 -0.043 0.000 1.037 90 R HN 0.198 nan 8.270 nan 0.000 0.478 91 T N -0.143 114.404 114.554 -0.012 0.000 2.901 91 T HA 0.206 4.556 4.350 -0.000 0.000 0.252 91 T C 0.425 175.069 174.700 -0.094 0.000 1.035 91 T CA 1.235 63.350 62.100 0.026 0.000 1.142 91 T CB 0.208 69.134 68.868 0.097 0.000 0.869 91 T HN 0.738 nan 8.240 nan 0.000 0.442 92 A N 0.081 122.738 122.820 -0.271 0.000 2.601 92 A HA 0.652 4.972 4.320 -0.000 0.000 0.291 92 A C -1.936 175.314 177.584 -0.556 0.000 1.075 92 A CA -0.698 50.957 52.037 -0.637 0.000 0.671 92 A CB 1.154 19.358 19.000 -1.327 0.000 1.277 92 A HN 0.058 nan 8.150 nan 0.000 0.417 93 V N -0.192 119.309 119.914 -0.688 0.000 2.531 93 V HA 0.591 4.711 4.120 -0.000 0.000 0.301 93 V C -1.391 174.431 176.094 -0.453 0.000 1.034 93 V CA -0.318 61.760 62.300 -0.369 0.000 0.865 93 V CB 1.347 33.186 31.823 0.027 0.000 0.995 93 V HN 0.811 nan 8.190 nan 0.000 0.424 94 W N 4.769 125.969 121.300 -0.167 0.000 2.475 94 W HA 0.770 5.430 4.660 0.000 0.000 0.317 94 W C -0.610 175.748 176.519 -0.267 0.000 1.046 94 W CA -0.505 56.703 57.345 -0.229 0.000 1.215 94 W CB 1.415 30.690 29.460 -0.309 0.000 1.335 94 W HN 0.315 nan 8.180 nan 0.000 0.471 95 L N 5.049 126.222 121.223 -0.082 0.000 2.313 95 L HA 0.416 4.756 4.340 -0.000 0.000 0.283 95 L C -0.292 176.457 176.870 -0.201 0.000 1.013 95 L CA -1.002 53.755 54.840 -0.139 0.000 0.816 95 L CB 1.035 42.987 42.059 -0.179 0.000 1.236 95 L HN 0.365 nan 8.230 nan 0.000 0.419 96 H N 5.287 124.422 119.070 0.107 0.000 2.551 96 H HA 0.513 5.069 4.556 0.000 0.000 0.321 96 H C -0.624 174.743 175.328 0.064 0.000 1.028 96 H CA -0.397 55.715 56.048 0.106 0.000 1.215 96 H CB 1.964 31.779 29.762 0.088 0.000 1.414 96 H HN 0.439 nan 8.280 nan 0.000 0.480 97 I N 5.469 126.150 120.570 0.185 0.000 2.439 97 I HA 0.236 4.406 4.170 -0.000 0.000 0.285 97 I C -2.406 173.791 176.117 0.133 0.000 1.021 97 I CA -2.111 59.265 61.300 0.126 0.000 1.091 97 I CB 2.289 40.354 38.000 0.108 0.000 1.242 97 I HN 0.211 nan 8.210 nan 0.000 0.439 98 P HA 0.132 nan 4.420 nan 0.000 0.269 98 P C 1.004 178.349 177.300 0.075 0.000 1.209 98 P CA -0.067 63.084 63.100 0.085 0.000 0.776 98 P CB 1.157 32.896 31.700 0.065 0.000 0.876 99 I N 2.137 122.744 120.570 0.063 0.000 2.208 99 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 99 I C 1.343 177.476 176.117 0.025 0.000 1.097 99 I CA 1.708 63.039 61.300 0.051 0.000 1.363 99 I CB -0.077 37.947 38.000 0.040 0.000 1.051 99 I HN 0.227 nan 8.210 nan 0.000 0.413 100 L N 0.334 121.566 121.223 0.015 0.000 2.549 100 L HA -0.112 4.228 4.340 -0.000 0.000 0.229 100 L C 1.685 178.532 176.870 -0.039 0.000 1.158 100 L CA 1.343 56.178 54.840 -0.009 0.000 0.842 100 L CB -0.569 41.488 42.059 -0.004 0.000 0.952 100 L HN 0.354 nan 8.230 nan 0.000 0.452 101 Q N -2.027 117.760 119.800 -0.021 0.000 2.175 101 Q HA 0.181 4.521 4.340 -0.000 0.000 0.225 101 Q C 1.411 177.341 176.000 -0.116 0.000 0.837 101 Q CA -0.125 55.633 55.803 -0.076 0.000 1.032 101 Q CB 0.481 29.293 28.738 0.125 0.000 1.137 101 Q HN 0.241 nan 8.270 nan 0.000 0.483 102 S N 1.298 116.954 115.700 -0.073 0.000 2.595 102 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 102 S C 1.748 176.283 174.600 -0.109 0.000 0.974 102 S CA 0.486 58.668 58.200 -0.030 0.000 0.942 102 S CB -0.158 63.060 63.200 0.030 0.000 0.766 102 S HN 0.490 nan 8.310 nan 0.000 0.536 103 R N 0.401 120.731 120.500 -0.282 0.000 2.200 103 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 103 R C 0.899 177.020 176.300 -0.299 0.000 1.127 103 R CA 1.348 57.250 56.100 -0.331 0.000 0.989 103 R CB -0.736 29.281 30.300 -0.472 0.000 0.869 103 R HN 0.340 nan 8.270 nan 0.000 0.459 104 F N 1.211 121.095 119.950 -0.110 0.000 2.710 104 F HA 0.209 4.736 4.527 -0.000 0.000 0.298 104 F C 1.968 177.736 175.800 -0.054 0.000 1.137 104 F CA -0.301 57.608 58.000 -0.153 0.000 1.444 104 F CB -0.167 38.504 39.000 -0.548 0.000 1.111 104 F HN -0.089 nan 8.300 nan 0.000 0.580 105 I N -0.071 120.541 120.570 0.070 0.000 2.133 105 I HA -0.289 3.881 4.170 -0.000 0.000 0.238 105 I C 2.689 178.803 176.117 -0.004 0.000 1.074 105 I CA 1.328 62.624 61.300 -0.005 0.000 1.342 105 I CB -0.863 37.119 38.000 -0.030 0.000 1.053 105 I HN 0.098 nan 8.210 nan 0.000 0.404 106 A N 1.261 124.094 122.820 0.021 0.000 1.883 106 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 106 A C 0.084 177.700 177.584 0.052 0.000 1.186 106 A CA 1.755 53.808 52.037 0.028 0.000 0.624 106 A CB -1.977 17.041 19.000 0.029 0.000 0.822 106 A HN 0.282 nan 8.150 nan 0.000 0.444 107 P HA -0.150 nan 4.420 nan 0.000 0.215 107 P C 1.739 179.091 177.300 0.087 0.000 1.153 107 P CA 2.027 65.191 63.100 0.106 0.000 0.853 107 P CB -0.152 31.664 31.700 0.194 0.000 0.788 108 A N 0.023 122.893 122.820 0.083 0.000 1.902 108 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 108 A C 2.355 180.022 177.584 0.137 0.000 1.181 108 A CA 2.163 54.191 52.037 -0.015 0.000 0.623 108 A CB -1.624 17.218 19.000 -0.263 0.000 0.818 108 A HN 0.195 nan 8.150 nan 0.000 0.443 109 A N 0.398 123.261 122.820 0.071 0.000 1.940 109 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 109 A C 2.485 180.122 177.584 0.089 0.000 1.176 109 A CA 2.393 54.476 52.037 0.076 0.000 0.631 109 A CB -1.018 17.983 19.000 0.002 0.000 0.814 109 A HN 1.094 nan 8.150 nan 0.000 0.446 110 S N -0.388 115.356 115.700 0.074 0.000 2.447 110 S HA 0.009 4.479 4.470 -0.000 0.000 0.233 110 S C 1.493 176.133 174.600 0.066 0.000 1.006 110 S CA 1.260 59.495 58.200 0.058 0.000 0.957 110 S CB -0.499 62.728 63.200 0.045 0.000 0.773 110 S HN 0.448 nan 8.310 nan 0.000 0.507 111 L N 0.596 121.886 121.223 0.112 0.000 2.592 111 L HA 0.370 4.710 4.340 -0.000 0.000 0.227 111 L C 1.802 178.721 176.870 0.081 0.000 1.127 111 L CA 0.416 55.323 54.840 0.112 0.000 0.884 111 L CB -0.106 42.053 42.059 0.167 0.000 1.065 111 L HN 0.632 nan 8.230 nan 0.000 0.457 112 G N -0.968 107.878 108.800 0.077 0.000 2.205 112 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.180 112 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.180 112 G C 0.054 174.911 174.900 -0.072 0.000 1.004 112 G CA -0.753 44.333 45.100 -0.025 0.000 0.670 112 G HN 0.074 nan 8.290 nan 0.000 0.496 113 F N 1.363 121.287 119.950 -0.043 0.000 2.484 113 F HA 0.553 5.080 4.527 0.000 0.000 0.360 113 F C 1.265 177.018 175.800 -0.078 0.000 1.101 113 F CA -0.169 57.788 58.000 -0.071 0.000 1.251 113 F CB 0.797 39.746 39.000 -0.085 0.000 1.132 113 F HN 0.138 nan 8.300 nan 0.000 0.570 114 C N 3.392 122.755 119.300 0.106 0.000 2.562 114 C HA 0.501 4.961 4.460 -0.000 0.000 0.332 114 C C -0.225 174.829 174.990 0.108 0.000 1.201 114 C CA -1.251 57.816 59.018 0.082 0.000 1.803 114 C CB 1.112 28.926 27.740 0.124 0.000 2.328 114 C HN 0.518 nan 8.230 nan 0.000 0.500 115 F N 1.532 121.582 119.950 0.167 0.000 2.563 115 F HA 0.148 4.675 4.527 0.000 0.000 0.363 115 F C 1.619 177.562 175.800 0.239 0.000 1.123 115 F CA 0.677 58.785 58.000 0.180 0.000 1.307 115 F CB 0.214 39.285 39.000 0.118 0.000 1.115 115 F HN 0.718 nan 8.300 nan 0.000 0.592 116 H N 1.417 120.742 119.070 0.426 0.000 2.430 116 H HA 0.104 4.660 4.556 -0.000 0.000 0.297 116 H C -0.435 175.135 175.328 0.403 0.000 1.016 116 H CA 0.485 56.765 56.048 0.386 0.000 1.294 116 H CB 0.544 30.573 29.762 0.444 0.000 1.465 116 H HN 0.674 nan 8.280 nan 0.000 0.547 117 H N -0.691 118.580 119.070 0.335 0.000 3.046 117 H HA 0.514 5.070 4.556 -0.000 0.000 0.363 117 H C -1.661 173.779 175.328 0.187 0.000 1.203 117 H CA -0.031 56.128 56.048 0.186 0.000 1.169 117 H CB 1.774 31.661 29.762 0.209 0.000 1.851 117 H HN 0.267 nan 8.280 nan 0.000 0.546 118 A N 4.373 126.951 122.820 -0.403 0.000 2.409 118 A HA 0.352 4.672 4.320 -0.000 0.000 0.300 118 A C -0.096 177.323 177.584 -0.275 0.000 1.273 118 A CA -0.754 51.146 52.037 -0.228 0.000 0.774 118 A CB 0.457 19.265 19.000 -0.320 0.000 1.144 118 A HN 0.777 nan 8.150 nan 0.000 0.472 119 E N 0.572 120.790 120.200 0.030 0.000 3.570 119 E HA 0.062 4.412 4.350 -0.000 0.000 0.298 119 E C 1.305 177.926 176.600 0.035 0.000 1.489 119 E CA 0.346 56.812 56.400 0.111 0.000 1.457 119 E CB 0.351 30.176 29.700 0.209 0.000 1.247 119 E HN 0.612 nan 8.360 nan 0.000 0.778 120 S N 0.630 116.360 115.700 0.050 0.000 2.335 120 S HA -0.134 4.336 4.470 -0.000 0.000 0.217 120 S C 1.022 175.638 174.600 0.027 0.000 1.032 120 S CA 1.858 60.073 58.200 0.025 0.000 0.985 120 S CB -0.147 63.069 63.200 0.027 0.000 0.896 120 S HN 0.567 nan 8.310 nan 0.000 0.445 121 D N 0.588 121.013 120.400 0.042 0.000 2.593 121 D HA 0.260 4.900 4.640 -0.000 0.000 0.241 121 D C -0.056 176.282 176.300 0.063 0.000 1.257 121 D CA 0.083 54.108 54.000 0.042 0.000 0.828 121 D CB 0.060 40.880 40.800 0.033 0.000 1.049 121 D HN 0.357 nan 8.370 nan 0.000 0.490 122 S N -0.943 114.808 115.700 0.086 0.000 2.587 122 S HA 0.646 5.116 4.470 -0.000 0.000 0.269 122 S C -0.901 173.799 174.600 0.167 0.000 1.154 122 S CA -0.556 57.719 58.200 0.125 0.000 0.824 122 S CB 1.621 64.900 63.200 0.133 0.000 1.118 122 S HN 0.292 nan 8.310 nan 0.000 0.462 123 S N 0.376 116.210 115.700 0.224 0.000 2.667 123 S HA 0.895 5.365 4.470 -0.000 0.000 0.292 123 S C -0.985 173.829 174.600 0.358 0.000 1.126 123 S CA -0.749 57.636 58.200 0.309 0.000 0.881 123 S CB 1.638 65.090 63.200 0.420 0.000 1.132 123 S HN 0.944 nan 8.310 nan 0.000 0.492 124 T N 1.665 116.479 114.554 0.433 0.000 2.879 124 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 124 T C -0.822 174.107 174.700 0.381 0.000 0.993 124 T CA -0.535 61.801 62.100 0.393 0.000 0.975 124 T CB 0.733 69.912 68.868 0.519 0.000 0.981 124 T HN 0.589 nan 8.240 nan 0.000 0.439 125 L N 2.765 124.112 121.223 0.207 0.000 2.330 125 L HA 0.840 5.180 4.340 -0.000 0.000 0.271 125 L C 0.367 177.336 176.870 0.166 0.000 1.013 125 L CA -1.031 53.916 54.840 0.178 0.000 0.816 125 L CB 2.105 44.186 42.059 0.037 0.000 1.287 125 L HN 0.723 nan 8.230 nan 0.000 0.435 126 T N -0.035 114.582 114.554 0.104 0.000 2.893 126 T HA 0.708 5.058 4.350 -0.000 0.000 0.293 126 T C -1.085 173.334 174.700 -0.469 0.000 1.027 126 T CA -0.691 61.188 62.100 -0.369 0.000 0.988 126 T CB 2.168 70.648 68.868 -0.646 0.000 1.043 126 T HN 0.356 nan 8.240 nan 0.000 0.461 127 L N 2.294 122.962 121.223 -0.925 0.000 2.406 127 L HA 0.737 5.077 4.340 -0.000 0.000 0.272 127 L C -1.975 174.436 176.870 -0.765 0.000 0.980 127 L CA -0.720 53.554 54.840 -0.944 0.000 0.831 127 L CB 1.390 42.484 42.059 -1.608 0.000 1.253 127 L HN 0.854 nan 8.230 nan 0.000 0.406 128 W N 6.051 127.120 121.300 -0.384 0.000 2.338 128 W HA 0.468 5.128 4.660 -0.000 0.000 0.307 128 W C 0.660 177.066 176.519 -0.188 0.000 1.167 128 W CA -0.371 56.817 57.345 -0.262 0.000 1.208 128 W CB 1.205 30.548 29.460 -0.194 0.000 1.228 128 W HN 0.481 nan 8.180 nan 0.000 0.499 129 L N 1.848 123.082 121.223 0.019 0.000 2.357 129 L HA 0.261 4.601 4.340 -0.000 0.000 0.211 129 L C 1.551 178.462 176.870 0.069 0.000 1.075 129 L CA 0.078 54.928 54.840 0.017 0.000 0.830 129 L CB -0.442 41.613 42.059 -0.006 0.000 0.996 129 L HN 0.223 nan 8.230 nan 0.000 0.467 130 R N 0.000 120.575 120.500 0.125 0.000 2.786 130 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 130 R CA 0.000 56.166 56.100 0.110 0.000 0.921 130 R CB 0.000 30.380 30.300 0.134 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535