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 3h1l_1_T DATA FIRST_RESID 1 DATA SEQUENCE GIHFGNLARV RHIITYSLSP FEQRAIPNIF SDALPNVWRR FSSQVFKVAP DATA SEQUENCE PFLGAYLLYS WGTQEFERLK RKNPADYEN 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.814 174.900 -0.143 0.000 0.946 1 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 2 I N -0.535 119.934 120.570 -0.168 0.000 2.395 2 I HA 0.612 4.782 4.170 -0.000 0.000 0.289 2 I C 0.278 176.239 176.117 -0.261 0.000 1.023 2 I CA -0.622 60.608 61.300 -0.116 0.000 1.350 2 I CB 1.257 39.242 38.000 -0.026 0.000 1.409 2 I HN 0.315 nan 8.210 nan 0.000 0.507 3 H N 5.036 124.074 119.070 -0.052 0.000 2.893 3 H HA 0.315 4.871 4.556 0.000 0.000 0.270 3 H C -0.564 174.704 175.328 -0.100 0.000 1.095 3 H CA -0.140 55.846 56.048 -0.104 0.000 1.186 3 H CB 0.517 30.167 29.762 -0.186 0.000 1.562 3 H HN 0.594 nan 8.280 nan 0.000 0.536 4 F N 1.264 121.259 119.950 0.076 0.000 2.462 4 F HA 0.344 4.871 4.527 -0.000 0.000 0.354 4 F C 1.165 176.978 175.800 0.021 0.000 1.192 4 F CA 0.220 58.247 58.000 0.044 0.000 1.173 4 F CB 0.874 39.892 39.000 0.029 0.000 1.402 4 F HN 0.285 nan 8.300 nan 0.000 0.595 5 G N 2.237 111.184 108.800 0.245 0.000 3.033 5 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.208 5 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.208 5 G C 0.812 175.764 174.900 0.087 0.000 1.006 5 G CA -0.315 44.864 45.100 0.132 0.000 0.808 5 G HN 0.474 nan 8.290 nan 0.000 0.499 6 N N 0.616 119.369 118.700 0.088 0.000 2.428 6 N HA 0.180 4.920 4.740 -0.000 0.000 0.181 6 N C 2.319 177.865 175.510 0.060 0.000 1.028 6 N CA 0.769 53.858 53.050 0.064 0.000 0.877 6 N CB -0.225 38.302 38.487 0.068 0.000 1.064 6 N HN 0.368 nan 8.380 nan 0.000 0.434 7 L N 0.950 122.213 121.223 0.068 0.000 2.434 7 L HA -0.323 4.017 4.340 -0.000 0.000 0.244 7 L C 0.963 177.844 176.870 0.019 0.000 1.169 7 L CA 1.996 56.854 54.840 0.029 0.000 0.804 7 L CB -0.816 41.257 42.059 0.023 0.000 1.020 7 L HN 0.288 nan 8.230 nan 0.000 0.414 8 A N -1.717 121.117 122.820 0.024 0.000 2.602 8 A HA 0.633 4.953 4.320 -0.000 0.000 0.290 8 A C -0.772 176.817 177.584 0.009 0.000 1.114 8 A CA -0.605 51.438 52.037 0.011 0.000 0.683 8 A CB 1.360 20.363 19.000 0.004 0.000 1.281 8 A HN 0.237 nan 8.150 nan 0.000 0.416 9 R N 0.776 121.275 120.500 -0.002 0.000 2.221 9 R HA 0.602 4.942 4.340 -0.000 0.000 0.327 9 R C -1.654 174.632 176.300 -0.024 0.000 1.033 9 R CA -0.066 56.025 56.100 -0.014 0.000 0.887 9 R CB 0.671 30.961 30.300 -0.017 0.000 1.057 9 R HN 0.500 nan 8.270 nan 0.000 0.455 10 V N 5.406 125.298 119.914 -0.036 0.000 2.709 10 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 10 V C -0.417 175.617 176.094 -0.099 0.000 1.062 10 V CA -0.855 61.416 62.300 -0.049 0.000 0.901 10 V CB 2.137 33.945 31.823 -0.026 0.000 1.003 10 V HN 0.820 nan 8.190 nan 0.000 0.425 11 R N 1.700 122.110 120.500 -0.149 0.000 2.725 11 R HA 0.609 4.949 4.340 -0.000 0.000 0.277 11 R C -0.617 175.527 176.300 -0.260 0.000 0.987 11 R CA -1.081 54.819 56.100 -0.333 0.000 0.901 11 R CB 1.614 31.542 30.300 -0.620 0.000 1.207 11 R HN 0.999 nan 8.270 nan 0.000 0.463 12 H N 0.552 119.617 119.070 -0.009 0.000 2.819 12 H HA -0.143 4.413 4.556 -0.000 0.000 0.315 12 H C -0.804 174.516 175.328 -0.014 0.000 1.242 12 H CA 0.352 56.394 56.048 -0.009 0.000 1.157 12 H CB -1.356 28.405 29.762 -0.002 0.000 1.451 12 H HN 0.376 nan 8.280 nan 0.000 0.430 13 I N 1.528 122.129 120.570 0.052 0.000 2.478 13 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 13 I C 0.161 176.254 176.117 -0.040 0.000 1.042 13 I CA -0.691 60.619 61.300 0.016 0.000 1.067 13 I CB 1.736 39.739 38.000 0.005 0.000 1.233 13 I HN 0.111 nan 8.210 nan 0.000 0.431 14 I N 4.981 125.504 120.570 -0.077 0.000 2.412 14 I HA 0.443 4.613 4.170 -0.000 0.000 0.296 14 I C 0.136 176.059 176.117 -0.324 0.000 0.987 14 I CA -0.425 60.739 61.300 -0.226 0.000 1.180 14 I CB 2.181 40.012 38.000 -0.282 0.000 1.340 14 I HN 0.558 nan 8.210 nan 0.000 0.455 15 T N 2.651 116.957 114.554 -0.413 0.000 2.886 15 T HA 0.610 4.960 4.350 -0.000 0.000 0.292 15 T C -1.164 173.298 174.700 -0.396 0.000 1.012 15 T CA -0.632 61.286 62.100 -0.303 0.000 0.982 15 T CB 1.121 69.926 68.868 -0.105 0.000 1.018 15 T HN 0.299 nan 8.240 nan 0.000 0.451 16 Y N 1.037 121.343 120.300 0.009 0.000 2.429 16 Y HA 0.787 5.337 4.550 0.000 0.000 0.342 16 Y C 0.528 176.432 175.900 0.007 0.000 1.004 16 Y CA -0.975 57.130 58.100 0.008 0.000 1.075 16 Y CB 2.416 40.882 38.460 0.009 0.000 1.214 16 Y HN 0.832 nan 8.280 nan 0.000 0.455 17 S N 2.348 118.137 115.700 0.148 0.000 2.579 17 S HA 0.709 5.179 4.470 -0.000 0.000 0.272 17 S C -1.428 173.216 174.600 0.073 0.000 1.141 17 S CA -0.926 57.327 58.200 0.088 0.000 0.843 17 S CB 1.588 64.817 63.200 0.049 0.000 1.122 17 S HN 0.468 nan 8.310 nan 0.000 0.468 18 L N 1.538 122.792 121.223 0.052 0.000 2.354 18 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 18 L C 0.624 177.516 176.870 0.037 0.000 1.005 18 L CA -0.798 54.069 54.840 0.046 0.000 0.819 18 L CB 1.959 44.042 42.059 0.039 0.000 1.311 18 L HN 0.758 nan 8.230 nan 0.000 0.423 19 S N 2.246 117.979 115.700 0.054 0.000 2.560 19 S HA 0.069 4.539 4.470 -0.000 0.000 0.276 19 S C -1.716 172.896 174.600 0.019 0.000 1.350 19 S CA -0.409 57.832 58.200 0.068 0.000 1.024 19 S CB 0.739 64.024 63.200 0.142 0.000 0.864 19 S HN 0.447 nan 8.310 nan 0.000 0.536 20 P HA 0.114 nan 4.420 nan 0.000 0.225 20 P C 0.506 177.655 177.300 -0.251 0.000 1.156 20 P CA 0.811 63.785 63.100 -0.210 0.000 0.787 20 P CB 0.016 31.497 31.700 -0.366 0.000 0.802 21 F N -0.158 119.796 119.950 0.007 0.000 2.748 21 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 21 F C 1.909 177.714 175.800 0.008 0.000 1.154 21 F CA 0.862 58.866 58.000 0.007 0.000 1.446 21 F CB -0.363 38.641 39.000 0.006 0.000 1.112 21 F HN -0.067 nan 8.300 nan 0.000 0.584 22 E N 0.051 120.331 120.200 0.133 0.000 2.431 22 E HA 0.056 4.406 4.350 -0.000 0.000 0.200 22 E C 0.576 177.204 176.600 0.046 0.000 0.995 22 E CA 0.212 56.664 56.400 0.087 0.000 0.915 22 E CB 0.083 29.827 29.700 0.072 0.000 0.930 22 E HN 0.537 nan 8.360 nan 0.000 0.496 23 Q N -0.439 119.374 119.800 0.021 0.000 2.572 23 Q HA 0.584 4.924 4.340 -0.000 0.000 0.284 23 Q C -0.255 175.739 176.000 -0.010 0.000 1.091 23 Q CA -0.936 54.870 55.803 0.005 0.000 0.840 23 Q CB 1.561 30.297 28.738 -0.002 0.000 1.433 23 Q HN -0.238 nan 8.270 nan 0.000 0.471 24 R N -0.504 119.991 120.500 -0.008 0.000 2.357 24 R HA 0.422 4.762 4.340 -0.000 0.000 0.296 24 R C 0.532 176.817 176.300 -0.026 0.000 1.052 24 R CA 0.457 56.550 56.100 -0.012 0.000 0.988 24 R CB 1.162 31.462 30.300 -0.001 0.000 1.025 24 R HN 0.853 nan 8.270 nan 0.000 0.469 25 A N 4.407 127.207 122.820 -0.033 0.000 1.855 25 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 25 A C 0.980 178.544 177.584 -0.034 0.000 1.191 25 A CA 1.096 53.108 52.037 -0.042 0.000 0.613 25 A CB -0.035 18.939 19.000 -0.043 0.000 0.829 25 A HN 0.651 nan 8.150 nan 0.000 0.442 26 I N 1.261 121.813 120.570 -0.029 0.000 2.833 26 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 26 I C -2.611 173.488 176.117 -0.030 0.000 1.287 26 I CA -1.629 59.651 61.300 -0.034 0.000 1.046 26 I CB 1.296 39.270 38.000 -0.043 0.000 1.612 26 I HN 0.155 nan 8.210 nan 0.000 0.585 27 P HA 0.264 nan 4.420 nan 0.000 0.282 27 P C -0.406 176.890 177.300 -0.007 0.000 1.249 27 P CA -0.131 62.965 63.100 -0.006 0.000 0.806 27 P CB 0.772 32.473 31.700 0.000 0.000 0.984 28 N N 1.037 119.745 118.700 0.014 0.000 2.738 28 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 28 N C 0.884 176.386 175.510 -0.013 0.000 1.047 28 N CA 0.637 53.705 53.050 0.030 0.000 0.707 28 N CB -1.964 36.541 38.487 0.031 0.000 0.937 28 N HN 0.373 nan 8.380 nan 0.000 0.545 29 I N -1.890 118.629 120.570 -0.086 0.000 2.248 29 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 29 I C 2.039 177.911 176.117 -0.408 0.000 1.107 29 I CA 1.668 62.794 61.300 -0.290 0.000 1.373 29 I CB -0.494 37.217 38.000 -0.483 0.000 1.055 29 I HN 0.198 nan 8.210 nan 0.000 0.418 30 F N 0.652 120.610 119.950 0.012 0.000 2.289 30 F HA -0.018 4.509 4.527 -0.000 0.000 0.280 30 F C 2.814 178.623 175.800 0.014 0.000 1.045 30 F CA 1.006 59.012 58.000 0.010 0.000 1.236 30 F CB -0.967 38.035 39.000 0.003 0.000 1.116 30 F HN 0.010 nan 8.300 nan 0.000 0.550 31 S N -0.885 114.940 115.700 0.209 0.000 2.419 31 S HA -0.207 4.263 4.470 -0.000 0.000 0.233 31 S C 1.323 175.972 174.600 0.081 0.000 1.016 31 S CA 1.967 60.240 58.200 0.121 0.000 0.974 31 S CB -0.345 62.910 63.200 0.092 0.000 0.786 31 S HN 0.466 nan 8.310 nan 0.000 0.492 32 D N 0.598 121.034 120.400 0.060 0.000 3.099 32 D HA 0.441 5.081 4.640 -0.000 0.000 0.291 32 D C 2.001 178.319 176.300 0.030 0.000 1.209 32 D CA 0.748 54.773 54.000 0.041 0.000 1.032 32 D CB -0.411 40.406 40.800 0.028 0.000 1.324 32 D HN 0.278 nan 8.370 nan 0.000 0.440 33 A N 1.452 124.271 122.820 -0.002 0.000 1.836 33 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 33 A C 2.340 179.931 177.584 0.011 0.000 1.214 33 A CA 1.850 53.876 52.037 -0.018 0.000 0.636 33 A CB -1.366 17.588 19.000 -0.077 0.000 0.847 33 A HN 0.342 nan 8.150 nan 0.000 0.451 34 L N -0.275 120.941 121.223 -0.011 0.000 2.051 34 L HA -0.195 4.145 4.340 -0.000 0.000 0.214 34 L C -0.326 176.618 176.870 0.124 0.000 1.076 34 L CA 1.930 56.796 54.840 0.044 0.000 0.758 34 L CB -1.803 40.269 42.059 0.021 0.000 0.890 34 L HN 0.282 nan 8.230 nan 0.000 0.433 35 P HA -0.161 nan 4.420 nan 0.000 0.216 35 P C 1.155 178.570 177.300 0.192 0.000 1.153 35 P CA 1.432 64.627 63.100 0.159 0.000 0.858 35 P CB -0.067 31.701 31.700 0.113 0.000 0.789 36 N N -1.010 117.766 118.700 0.126 0.000 2.300 36 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 36 N C 1.669 177.246 175.510 0.111 0.000 1.016 36 N CA 0.894 54.004 53.050 0.099 0.000 0.876 36 N CB -0.486 38.037 38.487 0.058 0.000 0.979 36 N HN 0.009 nan 8.380 nan 0.000 0.432 37 V N 1.053 121.045 119.914 0.131 0.000 2.332 37 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 37 V C 2.097 178.336 176.094 0.242 0.000 1.055 37 V CA 1.418 63.806 62.300 0.147 0.000 1.038 37 V CB -0.586 31.322 31.823 0.142 0.000 0.651 37 V HN 0.526 nan 8.190 nan 0.000 0.450 38 W N 1.281 122.632 121.300 0.084 0.000 2.379 38 W HA -0.173 4.487 4.660 -0.000 0.000 0.307 38 W C 2.715 179.283 176.519 0.082 0.000 1.200 38 W CA 1.768 59.161 57.345 0.081 0.000 1.297 38 W CB -0.244 29.231 29.460 0.025 0.000 1.140 38 W HN 0.150 nan 8.180 nan 0.000 0.507 39 R N 0.681 121.212 120.500 0.050 0.000 2.133 39 R HA -0.251 4.089 4.340 -0.000 0.000 0.245 39 R C 2.438 178.670 176.300 -0.115 0.000 1.137 39 R CA 2.454 58.518 56.100 -0.060 0.000 0.947 39 R CB -0.479 29.842 30.300 0.036 0.000 0.865 39 R HN 0.195 nan 8.270 nan 0.000 0.437 40 R N -0.682 119.796 120.500 -0.038 0.000 2.066 40 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 40 R C 2.347 178.629 176.300 -0.029 0.000 1.131 40 R CA 1.609 57.690 56.100 -0.031 0.000 0.955 40 R CB -0.611 29.684 30.300 -0.009 0.000 0.851 40 R HN 0.321 nan 8.270 nan 0.000 0.432 41 F N 2.004 121.816 119.950 -0.229 0.000 2.063 41 F HA -0.334 4.193 4.527 -0.000 0.000 0.298 41 F C 2.243 177.796 175.800 -0.412 0.000 1.109 41 F CA 1.588 59.417 58.000 -0.284 0.000 1.212 41 F CB -0.015 38.826 39.000 -0.265 0.000 0.973 41 F HN -0.020 nan 8.300 nan 0.000 0.480 42 S N 0.583 116.078 115.700 -0.341 0.000 2.365 42 S HA -0.316 4.154 4.470 -0.000 0.000 0.221 42 S C 2.085 176.606 174.600 -0.133 0.000 1.037 42 S CA 1.995 59.925 58.200 -0.449 0.000 1.060 42 S CB -1.078 61.732 63.200 -0.650 0.000 0.974 42 S HN 0.658 nan 8.310 nan 0.000 0.427 43 S N 1.305 116.948 115.700 -0.095 0.000 2.402 43 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 43 S C 1.757 176.361 174.600 0.006 0.000 1.030 43 S CA 1.123 59.314 58.200 -0.016 0.000 1.003 43 S CB -0.405 62.778 63.200 -0.029 0.000 0.813 43 S HN 0.357 nan 8.310 nan 0.000 0.477 44 Q N 0.177 119.958 119.800 -0.032 0.000 2.349 44 Q HA 0.262 4.602 4.340 -0.000 0.000 0.209 44 Q C 2.385 178.328 176.000 -0.096 0.000 0.920 44 Q CA 0.754 56.524 55.803 -0.055 0.000 0.901 44 Q CB -0.822 27.862 28.738 -0.089 0.000 1.021 44 Q HN 0.490 nan 8.270 nan 0.000 0.519 45 V N 0.742 120.577 119.914 -0.133 0.000 2.764 45 V HA -0.228 3.893 4.120 -0.000 0.000 0.261 45 V C 1.169 177.015 176.094 -0.413 0.000 1.108 45 V CA 1.490 63.640 62.300 -0.251 0.000 1.129 45 V CB -0.451 31.275 31.823 -0.163 0.000 0.701 45 V HN 0.171 nan 8.190 nan 0.000 0.495 46 F N -0.228 119.722 119.950 0.001 0.000 2.749 46 F HA 0.244 4.771 4.527 -0.000 0.000 0.300 46 F C 2.063 177.841 175.800 -0.036 0.000 1.103 46 F CA 0.407 58.399 58.000 -0.013 0.000 1.342 46 F CB -0.005 38.986 39.000 -0.015 0.000 1.098 46 F HN 0.154 nan 8.300 nan 0.000 0.586 47 K N -0.860 119.573 120.400 0.055 0.000 2.313 47 K HA 0.119 4.439 4.320 -0.000 0.000 0.197 47 K C 1.822 178.368 176.600 -0.091 0.000 1.061 47 K CA 0.514 56.800 56.287 -0.003 0.000 0.980 47 K CB 0.064 32.553 32.500 -0.018 0.000 0.888 47 K HN 0.016 nan 8.250 nan 0.000 0.502 48 V N 1.671 121.497 119.914 -0.146 0.000 2.261 48 V HA -0.143 3.977 4.120 -0.000 0.000 0.235 48 V C 2.275 178.180 176.094 -0.314 0.000 1.044 48 V CA 1.961 64.091 62.300 -0.282 0.000 1.007 48 V CB -0.638 31.027 31.823 -0.263 0.000 0.647 48 V HN 0.309 nan 8.190 nan 0.000 0.462 49 A N 0.722 123.434 122.820 -0.180 0.000 1.894 49 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 49 A C 0.447 178.041 177.584 0.017 0.000 1.237 49 A CA 2.907 54.914 52.037 -0.051 0.000 0.660 49 A CB -2.337 16.643 19.000 -0.034 0.000 0.835 49 A HN 0.537 nan 8.150 nan 0.000 0.461 50 P HA -0.225 nan 4.420 nan 0.000 0.212 50 P C -1.240 176.107 177.300 0.079 0.000 1.128 50 P CA 2.958 66.103 63.100 0.075 0.000 0.961 50 P CB -1.013 30.730 31.700 0.073 0.000 0.782 51 P HA -0.197 nan 4.420 nan 0.000 0.218 51 P C 1.579 179.018 177.300 0.232 0.000 1.146 51 P CA 1.708 64.850 63.100 0.071 0.000 0.813 51 P CB -0.570 31.122 31.700 -0.014 0.000 0.778 52 F N -0.348 119.633 119.950 0.052 0.000 2.098 52 F HA -0.135 4.392 4.527 -0.000 0.000 0.294 52 F C 2.522 178.387 175.800 0.108 0.000 1.107 52 F CA 0.188 58.223 58.000 0.058 0.000 1.234 52 F CB -0.675 38.337 39.000 0.020 0.000 1.002 52 F HN -0.151 nan 8.300 nan 0.000 0.472 53 L N 0.972 122.383 121.223 0.314 0.000 2.081 53 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 53 L C 2.170 179.216 176.870 0.292 0.000 1.080 53 L CA 2.186 57.183 54.840 0.261 0.000 0.754 53 L CB -1.360 40.811 42.059 0.187 0.000 0.893 53 L HN 0.055 nan 8.230 nan 0.000 0.433 54 G N -0.806 108.132 108.800 0.229 0.000 2.433 54 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 54 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 54 G C 1.611 176.625 174.900 0.191 0.000 1.186 54 G CA 0.944 46.152 45.100 0.180 0.000 0.779 54 G HN 0.678 nan 8.290 nan 0.000 0.543 55 A N -0.118 122.831 122.820 0.215 0.000 1.940 55 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 55 A C 2.188 179.908 177.584 0.225 0.000 1.176 55 A CA 1.839 53.993 52.037 0.194 0.000 0.631 55 A CB -0.721 18.389 19.000 0.184 0.000 0.814 55 A HN 0.522 nan 8.150 nan 0.000 0.446 56 Y N 0.961 121.352 120.300 0.150 0.000 2.114 56 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 56 Y C 1.904 177.944 175.900 0.232 0.000 1.165 56 Y CA 2.019 60.226 58.100 0.179 0.000 1.148 56 Y CB -0.511 38.031 38.460 0.136 0.000 0.972 56 Y HN 0.260 nan 8.280 nan 0.000 0.504 57 L N -0.735 120.482 121.223 -0.010 0.000 1.976 57 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 57 L C 2.481 179.354 176.870 0.005 0.000 1.071 57 L CA 1.420 56.209 54.840 -0.085 0.000 0.746 57 L CB -1.188 40.909 42.059 0.064 0.000 0.890 57 L HN 0.327 nan 8.230 nan 0.000 0.432 58 L N -0.646 120.638 121.223 0.102 0.000 2.197 58 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 58 L C 2.421 179.409 176.870 0.197 0.000 1.095 58 L CA 1.823 56.775 54.840 0.186 0.000 0.764 58 L CB -0.759 41.395 42.059 0.160 0.000 0.897 58 L HN 0.285 nan 8.230 nan 0.000 0.436 59 Y N -0.650 119.646 120.300 -0.006 0.000 2.176 59 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 59 Y C 2.567 178.402 175.900 -0.108 0.000 1.122 59 Y CA 1.664 59.732 58.100 -0.053 0.000 1.128 59 Y CB -0.704 37.715 38.460 -0.068 0.000 1.005 59 Y HN 0.178 nan 8.280 nan 0.000 0.509 60 S N 0.361 115.743 115.700 -0.529 0.000 2.370 60 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 60 S C 1.549 175.956 174.600 -0.321 0.000 1.033 60 S CA 1.425 59.288 58.200 -0.561 0.000 1.011 60 S CB -0.895 62.034 63.200 -0.452 0.000 0.852 60 S HN 0.755 nan 8.310 nan 0.000 0.457 61 W N 2.386 123.528 121.300 -0.263 0.000 2.309 61 W HA -0.080 4.580 4.660 -0.000 0.000 0.326 61 W C 2.395 178.832 176.519 -0.138 0.000 1.222 61 W CA 1.560 58.813 57.345 -0.154 0.000 1.237 61 W CB -1.314 28.089 29.460 -0.095 0.000 1.180 61 W HN 0.234 nan 8.180 nan 0.000 0.456 62 G N -0.311 108.170 108.800 -0.532 0.000 2.562 62 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.223 62 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.223 62 G C 1.396 175.944 174.900 -0.586 0.000 1.102 62 G CA 1.818 46.413 45.100 -0.842 0.000 0.742 62 G HN 0.403 nan 8.290 nan 0.000 0.587 63 T N 0.438 114.694 114.554 -0.497 0.000 2.668 63 T HA -0.084 4.266 4.350 -0.000 0.000 0.258 63 T C 2.501 177.039 174.700 -0.269 0.000 1.051 63 T CA 1.526 63.395 62.100 -0.384 0.000 1.155 63 T CB -0.228 68.284 68.868 -0.594 0.000 0.864 63 T HN 0.397 nan 8.240 nan 0.000 0.413 64 Q N 0.331 119.942 119.800 -0.316 0.000 2.226 64 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 64 Q C 2.240 178.086 176.000 -0.257 0.000 0.975 64 Q CA 1.353 57.021 55.803 -0.226 0.000 0.866 64 Q CB -0.104 28.532 28.738 -0.171 0.000 0.915 64 Q HN 0.436 nan 8.270 nan 0.000 0.440 65 E N 0.348 120.271 120.200 -0.463 0.000 2.208 65 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 65 E C 1.305 177.753 176.600 -0.254 0.000 0.988 65 E CA 0.677 56.806 56.400 -0.452 0.000 0.828 65 E CB -0.173 28.933 29.700 -0.989 0.000 0.763 65 E HN 0.368 nan 8.360 nan 0.000 0.478 66 F N 0.698 120.433 119.950 -0.357 0.000 2.416 66 F HA 0.125 4.652 4.527 0.000 0.000 0.296 66 F C 1.735 177.441 175.800 -0.158 0.000 1.099 66 F CA 0.863 58.725 58.000 -0.230 0.000 1.427 66 F CB 0.236 39.105 39.000 -0.217 0.000 1.079 66 F HN -0.037 nan 8.300 nan 0.000 0.536 67 E N 0.418 120.480 120.200 -0.229 0.000 2.112 67 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 67 E C 2.320 178.787 176.600 -0.222 0.000 0.979 67 E CA 0.544 56.794 56.400 -0.250 0.000 0.814 67 E CB -0.409 29.217 29.700 -0.124 0.000 0.762 67 E HN 0.404 nan 8.360 nan 0.000 0.460 68 R N 0.532 120.927 120.500 -0.176 0.000 2.092 68 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 68 R C 2.209 178.428 176.300 -0.134 0.000 1.119 68 R CA 0.715 56.740 56.100 -0.124 0.000 0.970 68 R CB -0.135 30.110 30.300 -0.091 0.000 0.864 68 R HN 0.132 nan 8.270 nan 0.000 0.440 69 L N 0.657 121.772 121.223 -0.179 0.000 2.551 69 L HA -0.069 4.271 4.340 -0.000 0.000 0.228 69 L C 2.036 178.786 176.870 -0.199 0.000 1.153 69 L CA 0.543 55.286 54.840 -0.162 0.000 0.851 69 L CB -0.170 41.800 42.059 -0.149 0.000 0.959 69 L HN 0.060 nan 8.230 nan 0.000 0.451 70 K N 0.052 120.298 120.400 -0.256 0.000 2.128 70 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 70 K C 0.863 177.387 176.600 -0.126 0.000 1.050 70 K CA 0.250 56.398 56.287 -0.231 0.000 0.966 70 K CB 0.086 32.414 32.500 -0.286 0.000 0.759 70 K HN 0.175 nan 8.250 nan 0.000 0.454 71 R N 2.658 123.095 120.500 -0.106 0.000 2.811 71 R HA -0.017 4.323 4.340 -0.000 0.000 0.265 71 R C 0.639 176.923 176.300 -0.026 0.000 1.026 71 R CA 0.251 56.317 56.100 -0.058 0.000 1.142 71 R CB -0.152 30.117 30.300 -0.051 0.000 1.027 71 R HN 0.247 nan 8.270 nan 0.000 0.465 72 K N 0.356 120.762 120.400 0.010 0.000 2.110 72 K HA 0.248 4.568 4.320 -0.000 0.000 0.263 72 K C -0.354 176.279 176.600 0.056 0.000 0.975 72 K CA -0.708 55.616 56.287 0.062 0.000 0.895 72 K CB 0.995 33.583 32.500 0.147 0.000 1.060 72 K HN 0.339 nan 8.250 nan 0.000 0.448 73 N N 3.199 121.927 118.700 0.047 0.000 2.439 73 N HA 0.168 4.908 4.740 -0.000 0.000 0.249 73 N C -1.715 173.816 175.510 0.035 0.000 1.003 73 N CA -2.327 50.733 53.050 0.017 0.000 0.942 73 N CB 1.205 39.679 38.487 -0.022 0.000 1.115 73 N HN 0.417 nan 8.380 nan 0.000 0.505 74 P HA -0.252 nan 4.420 nan 0.000 0.217 74 P C 0.666 177.986 177.300 0.034 0.000 1.151 74 P CA 1.160 64.316 63.100 0.094 0.000 0.849 74 P CB 0.010 31.747 31.700 0.062 0.000 0.787 75 A N -0.317 122.493 122.820 -0.017 0.000 2.272 75 A HA -0.166 4.154 4.320 -0.000 0.000 0.213 75 A C 1.780 179.291 177.584 -0.121 0.000 1.183 75 A CA 1.477 53.484 52.037 -0.049 0.000 0.719 75 A CB -0.939 18.036 19.000 -0.042 0.000 0.771 75 A HN 0.184 nan 8.150 nan 0.000 0.484 76 D N -1.705 118.550 120.400 -0.242 0.000 2.323 76 D HA 0.031 4.671 4.640 -0.000 0.000 0.218 76 D C 0.251 176.229 176.300 -0.537 0.000 0.973 76 D CA 0.976 54.681 54.000 -0.492 0.000 0.890 76 D CB -0.010 40.279 40.800 -0.852 0.000 1.011 76 D HN 0.688 nan 8.370 nan 0.000 0.499 77 Y N 0.946 121.241 120.300 -0.008 0.000 2.681 77 Y HA 0.325 4.875 4.550 -0.000 0.000 0.267 77 Y C 0.949 176.845 175.900 -0.006 0.000 1.166 77 Y CA -0.234 57.862 58.100 -0.008 0.000 1.209 77 Y CB 0.177 38.632 38.460 -0.009 0.000 1.161 77 Y HN -0.195 nan 8.280 nan 0.000 0.534 78 E N 0.663 120.911 120.200 0.079 0.000 2.368 78 E HA 0.070 4.420 4.350 -0.000 0.000 0.188 78 E C -0.037 176.583 176.600 0.034 0.000 1.061 78 E CA -0.130 56.304 56.400 0.056 0.000 0.933 78 E CB 0.089 29.809 29.700 0.032 0.000 1.091 78 E HN 0.450 nan 8.360 nan 0.000 0.458 79 N N 0.000 118.722 118.700 0.037 0.000 1.763 79 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 79 N CA 0.000 53.063 53.050 0.022 0.000 0.885 79 N CB 0.000 38.493 38.487 0.010 0.000 1.341 79 N HN 0.000 nan 8.380 nan 0.000 0.667