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 3h1j_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 0.000 174.742 174.900 -0.263 0.000 0.946 1 G CA 0.000 45.007 45.100 -0.155 0.000 0.502 2 I N 0.352 120.798 120.570 -0.206 0.000 2.517 2 I HA 0.427 4.597 4.170 0.000 0.000 0.285 2 I C 0.878 176.833 176.117 -0.271 0.000 1.106 2 I CA -0.172 61.038 61.300 -0.151 0.000 1.402 2 I CB 0.599 38.572 38.000 -0.044 0.000 1.399 2 I HN 0.112 nan 8.210 nan 0.000 0.535 3 H N 5.222 124.283 119.070 -0.015 0.000 2.615 3 H HA 0.251 4.807 4.556 0.000 0.000 0.275 3 H C 0.120 175.413 175.328 -0.058 0.000 0.981 3 H CA 0.055 56.058 56.048 -0.075 0.000 1.252 3 H CB 0.229 29.889 29.762 -0.170 0.000 1.447 3 H HN 0.572 nan 8.280 nan 0.000 0.498 4 F N 1.653 121.664 119.950 0.101 0.000 2.504 4 F HA 0.189 4.716 4.527 -0.000 0.000 0.365 4 F C 1.298 177.114 175.800 0.027 0.000 1.140 4 F CA 0.827 58.859 58.000 0.053 0.000 1.077 4 F CB 0.439 39.459 39.000 0.034 0.000 1.106 4 F HN 0.345 nan 8.300 nan 0.000 0.578 5 G N 2.417 111.359 108.800 0.237 0.000 3.033 5 G HA2 -0.236 3.724 3.960 0.000 0.000 0.208 5 G HA3 -0.236 3.724 3.960 0.000 0.000 0.208 5 G C 0.830 175.779 174.900 0.082 0.000 1.006 5 G CA -0.224 44.955 45.100 0.133 0.000 0.808 5 G HN 0.489 nan 8.290 nan 0.000 0.499 6 N N 0.599 119.345 118.700 0.076 0.000 2.513 6 N HA 0.191 4.931 4.740 0.000 0.000 0.196 6 N C 2.263 177.797 175.510 0.039 0.000 1.041 6 N CA 0.786 53.865 53.050 0.049 0.000 0.916 6 N CB -0.266 38.251 38.487 0.050 0.000 1.172 6 N HN 0.336 nan 8.380 nan 0.000 0.444 7 L N 0.888 122.130 121.223 0.033 0.000 2.500 7 L HA -0.347 3.993 4.340 0.000 0.000 0.237 7 L C 0.882 177.751 176.870 -0.002 0.000 1.254 7 L CA 2.052 56.890 54.840 -0.003 0.000 0.793 7 L CB -0.952 41.097 42.059 -0.016 0.000 1.065 7 L HN 0.356 nan 8.230 nan 0.000 0.408 8 A N -1.703 121.123 122.820 0.009 0.000 2.602 8 A HA 0.642 4.962 4.320 0.000 0.000 0.290 8 A C -0.793 176.793 177.584 0.002 0.000 1.114 8 A CA -0.584 51.454 52.037 0.002 0.000 0.683 8 A CB 1.383 20.381 19.000 -0.004 0.000 1.281 8 A HN 0.231 nan 8.150 nan 0.000 0.416 9 R N 0.876 121.372 120.500 -0.006 0.000 2.229 9 R HA 0.612 4.952 4.340 0.000 0.000 0.328 9 R C -1.660 174.624 176.300 -0.027 0.000 1.009 9 R CA -0.083 56.007 56.100 -0.016 0.000 0.864 9 R CB 0.720 31.009 30.300 -0.018 0.000 1.085 9 R HN 0.510 nan 8.270 nan 0.000 0.453 10 V N 5.372 125.262 119.914 -0.040 0.000 2.709 10 V HA 0.571 4.691 4.120 0.000 0.000 0.308 10 V C -0.434 175.592 176.094 -0.114 0.000 1.062 10 V CA -0.861 61.406 62.300 -0.055 0.000 0.901 10 V CB 2.187 33.991 31.823 -0.031 0.000 1.003 10 V HN 0.814 nan 8.190 nan 0.000 0.425 11 R N 1.827 122.225 120.500 -0.169 0.000 2.673 11 R HA 0.586 4.926 4.340 0.000 0.000 0.281 11 R C -0.516 175.573 176.300 -0.351 0.000 0.991 11 R CA -1.022 54.837 56.100 -0.401 0.000 0.896 11 R CB 1.567 31.473 30.300 -0.657 0.000 1.201 11 R HN 1.008 nan 8.270 nan 0.000 0.457 12 H N 0.366 119.434 119.070 -0.004 0.000 2.839 12 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 12 H C -0.681 174.644 175.328 -0.005 0.000 1.224 12 H CA 0.450 56.496 56.048 -0.003 0.000 1.144 12 H CB -1.422 28.342 29.762 0.003 0.000 1.372 12 H HN 0.409 nan 8.280 nan 0.000 0.408 13 I N 1.599 122.195 120.570 0.044 0.000 2.410 13 I HA 0.355 4.525 4.170 0.000 0.000 0.286 13 I C 0.332 176.433 176.117 -0.027 0.000 1.009 13 I CA -0.642 60.670 61.300 0.021 0.000 1.111 13 I CB 1.431 39.434 38.000 0.006 0.000 1.262 13 I HN 0.107 nan 8.210 nan 0.000 0.443 14 I N 5.305 125.846 120.570 -0.048 0.000 2.437 14 I HA 0.482 4.652 4.170 0.000 0.000 0.298 14 I C 0.200 176.151 176.117 -0.277 0.000 0.984 14 I CA -0.401 60.788 61.300 -0.186 0.000 1.214 14 I CB 2.164 40.035 38.000 -0.216 0.000 1.365 14 I HN 0.564 nan 8.210 nan 0.000 0.469 15 T N 1.266 115.562 114.554 -0.429 0.000 2.906 15 T HA 0.667 5.017 4.350 0.000 0.000 0.295 15 T C -1.171 173.206 174.700 -0.540 0.000 1.061 15 T CA -0.792 61.111 62.100 -0.329 0.000 1.000 15 T CB 1.567 70.365 68.868 -0.117 0.000 1.103 15 T HN 0.318 nan 8.240 nan 0.000 0.486 16 Y N -0.059 120.246 120.300 0.008 0.000 2.406 16 Y HA 0.739 5.289 4.550 0.000 0.000 0.340 16 Y C 0.182 176.085 175.900 0.005 0.000 0.975 16 Y CA -0.878 57.226 58.100 0.007 0.000 1.056 16 Y CB 2.621 41.086 38.460 0.009 0.000 1.210 16 Y HN 0.880 nan 8.280 nan 0.000 0.448 17 S N 2.828 118.608 115.700 0.133 0.000 2.588 17 S HA 0.760 5.230 4.470 0.000 0.000 0.275 17 S C -1.308 173.332 174.600 0.065 0.000 1.130 17 S CA -0.916 57.331 58.200 0.077 0.000 0.855 17 S CB 1.726 64.948 63.200 0.036 0.000 1.116 17 S HN 0.485 nan 8.310 nan 0.000 0.472 18 L N 1.194 122.443 121.223 0.044 0.000 2.341 18 L HA 0.599 4.939 4.340 0.000 0.000 0.267 18 L C 0.444 177.329 176.870 0.025 0.000 1.009 18 L CA -0.861 54.004 54.840 0.040 0.000 0.819 18 L CB 1.968 44.050 42.059 0.038 0.000 1.323 18 L HN 0.698 nan 8.230 nan 0.000 0.425 19 S N 1.383 117.109 115.700 0.043 0.000 2.563 19 S HA 0.098 4.568 4.470 0.000 0.000 0.284 19 S C -1.668 172.921 174.600 -0.019 0.000 1.331 19 S CA -0.678 57.550 58.200 0.046 0.000 1.047 19 S CB 0.825 64.110 63.200 0.141 0.000 0.859 19 S HN 0.396 nan 8.310 nan 0.000 0.514 20 P HA -0.022 nan 4.420 nan 0.000 0.221 20 P C 0.419 177.534 177.300 -0.309 0.000 1.145 20 P CA 1.114 64.035 63.100 -0.297 0.000 0.795 20 P CB 0.006 31.409 31.700 -0.495 0.000 0.775 21 F N -0.670 119.285 119.950 0.009 0.000 2.710 21 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 21 F C 1.988 177.794 175.800 0.010 0.000 1.137 21 F CA 0.729 58.734 58.000 0.008 0.000 1.444 21 F CB -0.461 38.543 39.000 0.007 0.000 1.111 21 F HN -0.080 nan 8.300 nan 0.000 0.580 22 E N 0.323 120.610 120.200 0.145 0.000 2.452 22 E HA 0.033 4.383 4.350 0.000 0.000 0.197 22 E C 0.681 177.316 176.600 0.057 0.000 1.022 22 E CA 0.232 56.689 56.400 0.095 0.000 0.890 22 E CB 0.064 29.810 29.700 0.076 0.000 0.918 22 E HN 0.563 nan 8.360 nan 0.000 0.496 23 Q N -0.481 119.339 119.800 0.034 0.000 2.962 23 Q HA 0.601 4.941 4.340 0.000 0.000 0.282 23 Q C -0.252 175.753 176.000 0.008 0.000 1.058 23 Q CA -0.931 54.882 55.803 0.016 0.000 0.854 23 Q CB 1.393 30.133 28.738 0.004 0.000 1.441 23 Q HN -0.234 nan 8.270 nan 0.000 0.497 24 R N -0.702 119.801 120.500 0.004 0.000 2.474 24 R HA 0.502 4.842 4.340 0.000 0.000 0.295 24 R C 0.426 176.718 176.300 -0.014 0.000 0.980 24 R CA 0.263 56.365 56.100 0.002 0.000 0.934 24 R CB 1.435 31.742 30.300 0.012 0.000 1.101 24 R HN 0.830 nan 8.270 nan 0.000 0.469 25 A N 4.003 126.812 122.820 -0.020 0.000 1.898 25 A HA 0.036 4.356 4.320 0.000 0.000 0.216 25 A C 0.825 178.395 177.584 -0.023 0.000 1.181 25 A CA 1.041 53.060 52.037 -0.031 0.000 0.620 25 A CB -0.012 18.969 19.000 -0.032 0.000 0.819 25 A HN 0.601 nan 8.150 nan 0.000 0.442 26 I N 1.221 121.781 120.570 -0.017 0.000 2.521 26 I HA 0.312 4.482 4.170 0.000 0.000 0.277 26 I C -2.723 173.385 176.117 -0.014 0.000 1.054 26 I CA -1.578 59.709 61.300 -0.022 0.000 1.117 26 I CB 2.090 40.073 38.000 -0.030 0.000 1.217 26 I HN 0.165 nan 8.210 nan 0.000 0.469 27 P HA 0.430 nan 4.420 nan 0.000 0.292 27 P C -0.851 176.451 177.300 0.003 0.000 1.313 27 P CA -0.598 62.505 63.100 0.006 0.000 0.965 27 P CB 1.297 33.004 31.700 0.011 0.000 1.303 28 N N 0.663 119.382 118.700 0.031 0.000 2.705 28 N HA -0.173 4.567 4.740 0.000 0.000 0.255 28 N C 0.896 176.405 175.510 -0.002 0.000 1.008 28 N CA 0.581 53.659 53.050 0.048 0.000 0.742 28 N CB -1.819 36.691 38.487 0.039 0.000 0.906 28 N HN 0.341 nan 8.380 nan 0.000 0.541 29 I N -2.204 118.321 120.570 -0.075 0.000 2.423 29 I HA -0.167 4.003 4.170 0.000 0.000 0.254 29 I C 1.819 177.619 176.117 -0.529 0.000 1.151 29 I CA 1.516 62.613 61.300 -0.338 0.000 1.421 29 I CB -0.420 37.257 38.000 -0.539 0.000 1.079 29 I HN 0.187 nan 8.210 nan 0.000 0.431 30 F N 0.166 120.127 119.950 0.018 0.000 2.537 30 F HA 0.081 4.608 4.527 0.000 0.000 0.277 30 F C 2.608 178.419 175.800 0.018 0.000 1.013 30 F CA 0.699 58.709 58.000 0.016 0.000 1.332 30 F CB -0.935 38.069 39.000 0.007 0.000 1.108 30 F HN -0.046 nan 8.300 nan 0.000 0.679 31 S N -0.928 114.901 115.700 0.216 0.000 2.474 31 S HA -0.147 4.323 4.470 0.000 0.000 0.235 31 S C 1.154 175.802 174.600 0.081 0.000 0.997 31 S CA 1.828 60.102 58.200 0.124 0.000 0.949 31 S CB -0.173 63.087 63.200 0.099 0.000 0.766 31 S HN 0.456 nan 8.310 nan 0.000 0.517 32 D N 0.232 120.669 120.400 0.061 0.000 2.618 32 D HA 0.410 5.050 4.640 0.000 0.000 0.278 32 D C 1.841 178.156 176.300 0.025 0.000 1.203 32 D CA 0.642 54.666 54.000 0.040 0.000 1.073 32 D CB -0.514 40.305 40.800 0.030 0.000 1.632 32 D HN 0.211 nan 8.370 nan 0.000 0.473 33 A N 1.771 124.584 122.820 -0.013 0.000 1.862 33 A HA -0.142 4.178 4.320 0.000 0.000 0.214 33 A C 2.288 179.871 177.584 -0.002 0.000 1.228 33 A CA 2.067 54.084 52.037 -0.033 0.000 0.665 33 A CB -1.370 17.568 19.000 -0.104 0.000 0.845 33 A HN 0.326 nan 8.150 nan 0.000 0.459 34 L N -0.319 120.886 121.223 -0.031 0.000 2.051 34 L HA -0.194 4.146 4.340 0.000 0.000 0.214 34 L C -0.277 176.665 176.870 0.120 0.000 1.076 34 L CA 1.995 56.855 54.840 0.034 0.000 0.758 34 L CB -1.980 40.082 42.059 0.005 0.000 0.890 34 L HN 0.271 nan 8.230 nan 0.000 0.433 35 P HA -0.169 nan 4.420 nan 0.000 0.216 35 P C 1.176 178.587 177.300 0.185 0.000 1.154 35 P CA 1.458 64.649 63.100 0.151 0.000 0.865 35 P CB -0.074 31.690 31.700 0.107 0.000 0.789 36 N N -1.128 117.647 118.700 0.124 0.000 2.300 36 N HA -0.055 4.685 4.740 0.000 0.000 0.179 36 N C 1.682 177.264 175.510 0.119 0.000 1.016 36 N CA 0.883 53.995 53.050 0.103 0.000 0.876 36 N CB -0.521 38.003 38.487 0.062 0.000 0.979 36 N HN 0.011 nan 8.380 nan 0.000 0.432 37 V N 1.286 121.282 119.914 0.136 0.000 2.282 37 V HA -0.245 3.875 4.120 0.000 0.000 0.249 37 V C 2.153 178.396 176.094 0.247 0.000 1.057 37 V CA 1.574 63.968 62.300 0.157 0.000 1.032 37 V CB -0.716 31.200 31.823 0.155 0.000 0.645 37 V HN 0.515 nan 8.190 nan 0.000 0.447 38 W N 1.425 122.786 121.300 0.102 0.000 2.354 38 W HA -0.233 4.427 4.660 0.000 0.000 0.315 38 W C 2.784 179.353 176.519 0.083 0.000 1.206 38 W CA 2.154 59.554 57.345 0.093 0.000 1.290 38 W CB -0.305 29.171 29.460 0.027 0.000 1.152 38 W HN 0.166 nan 8.180 nan 0.000 0.489 39 R N 0.524 121.053 120.500 0.048 0.000 2.133 39 R HA -0.253 4.087 4.340 0.000 0.000 0.245 39 R C 2.483 178.725 176.300 -0.097 0.000 1.137 39 R CA 2.499 58.566 56.100 -0.054 0.000 0.947 39 R CB -0.539 29.785 30.300 0.040 0.000 0.865 39 R HN 0.191 nan 8.270 nan 0.000 0.437 40 R N -0.470 120.022 120.500 -0.013 0.000 2.070 40 R HA -0.166 4.174 4.340 0.000 0.000 0.233 40 R C 2.365 178.679 176.300 0.024 0.000 1.137 40 R CA 1.789 57.891 56.100 0.004 0.000 0.945 40 R CB -0.746 29.570 30.300 0.027 0.000 0.845 40 R HN 0.356 nan 8.270 nan 0.000 0.430 41 F N 2.045 121.880 119.950 -0.191 0.000 2.043 41 F HA -0.329 4.198 4.527 0.000 0.000 0.297 41 F C 2.294 177.878 175.800 -0.360 0.000 1.121 41 F CA 1.572 59.424 58.000 -0.245 0.000 1.199 41 F CB -0.080 38.770 39.000 -0.251 0.000 0.968 41 F HN -0.010 nan 8.300 nan 0.000 0.478 42 S N 0.619 116.035 115.700 -0.474 0.000 2.380 42 S HA -0.333 4.137 4.470 0.000 0.000 0.229 42 S C 1.980 176.498 174.600 -0.138 0.000 1.050 42 S CA 2.151 60.004 58.200 -0.578 0.000 1.100 42 S CB -1.025 61.725 63.200 -0.750 0.000 0.984 42 S HN 0.668 nan 8.310 nan 0.000 0.434 43 S N 0.507 116.156 115.700 -0.085 0.000 2.469 43 S HA -0.033 4.437 4.470 0.000 0.000 0.238 43 S C 1.582 176.210 174.600 0.046 0.000 0.998 43 S CA 0.705 58.904 58.200 -0.002 0.000 0.957 43 S CB -0.178 63.011 63.200 -0.017 0.000 0.764 43 S HN 0.335 nan 8.310 nan 0.000 0.514 44 Q N -0.023 119.809 119.800 0.053 0.000 2.391 44 Q HA 0.307 4.647 4.340 0.000 0.000 0.243 44 Q C 2.209 178.240 176.000 0.052 0.000 0.874 44 Q CA 0.466 56.296 55.803 0.046 0.000 0.950 44 Q CB -0.409 28.335 28.738 0.010 0.000 1.103 44 Q HN 0.458 nan 8.270 nan 0.000 0.544 45 V N 0.599 120.562 119.914 0.081 0.000 2.453 45 V HA -0.237 3.883 4.120 0.000 0.000 0.252 45 V C 1.486 177.503 176.094 -0.129 0.000 1.068 45 V CA 1.644 63.950 62.300 0.011 0.000 1.070 45 V CB -0.424 31.454 31.823 0.091 0.000 0.664 45 V HN 0.202 nan 8.190 nan 0.000 0.461 46 F N 0.025 119.981 119.950 0.010 0.000 2.748 46 F HA 0.093 4.620 4.527 -0.000 0.000 0.299 46 F C 2.180 177.966 175.800 -0.023 0.000 1.154 46 F CA 0.971 58.967 58.000 -0.006 0.000 1.446 46 F CB -0.053 38.936 39.000 -0.019 0.000 1.112 46 F HN 0.167 nan 8.300 nan 0.000 0.584 47 K N -0.882 119.579 120.400 0.101 0.000 2.214 47 K HA 0.075 4.395 4.320 0.000 0.000 0.201 47 K C 1.919 178.485 176.600 -0.057 0.000 1.049 47 K CA 0.709 57.011 56.287 0.025 0.000 0.978 47 K CB -0.102 32.405 32.500 0.011 0.000 0.842 47 K HN 0.025 nan 8.250 nan 0.000 0.474 48 V N 1.668 121.535 119.914 -0.078 0.000 2.256 48 V HA -0.135 3.985 4.120 0.000 0.000 0.240 48 V C 2.341 178.323 176.094 -0.185 0.000 1.036 48 V CA 1.942 64.140 62.300 -0.171 0.000 1.008 48 V CB -0.678 31.088 31.823 -0.096 0.000 0.648 48 V HN 0.294 nan 8.190 nan 0.000 0.453 49 A N 0.777 123.560 122.820 -0.060 0.000 1.915 49 A HA -0.237 4.083 4.320 0.000 0.000 0.220 49 A C 0.487 178.078 177.584 0.013 0.000 1.198 49 A CA 2.711 54.752 52.037 0.006 0.000 0.647 49 A CB -2.173 16.800 19.000 -0.045 0.000 0.825 49 A HN 0.529 nan 8.150 nan 0.000 0.456 50 P HA -0.193 nan 4.420 nan 0.000 0.212 50 P C -1.235 176.075 177.300 0.016 0.000 1.174 50 P CA 2.688 65.797 63.100 0.016 0.000 0.934 50 P CB -0.978 30.735 31.700 0.022 0.000 0.791 51 P HA -0.196 nan 4.420 nan 0.000 0.216 51 P C 1.550 178.905 177.300 0.092 0.000 1.150 51 P CA 1.728 64.798 63.100 -0.049 0.000 0.843 51 P CB -0.566 31.026 31.700 -0.179 0.000 0.787 52 F N -0.487 119.486 119.950 0.039 0.000 2.098 52 F HA -0.133 4.394 4.527 -0.000 0.000 0.294 52 F C 2.596 178.456 175.800 0.101 0.000 1.107 52 F CA 0.076 58.108 58.000 0.054 0.000 1.234 52 F CB -0.860 38.155 39.000 0.025 0.000 1.002 52 F HN -0.164 nan 8.300 nan 0.000 0.472 53 L N 1.050 122.442 121.223 0.282 0.000 2.021 53 L HA -0.152 4.188 4.340 0.000 0.000 0.215 53 L C 2.273 179.299 176.870 0.259 0.000 1.074 53 L CA 2.315 57.285 54.840 0.216 0.000 0.760 53 L CB -1.419 40.712 42.059 0.121 0.000 0.889 53 L HN 0.097 nan 8.230 nan 0.000 0.433 54 G N -0.881 108.034 108.800 0.192 0.000 2.545 54 G HA2 -0.323 3.637 3.960 0.000 0.000 0.217 54 G HA3 -0.323 3.637 3.960 0.000 0.000 0.217 54 G C 1.629 176.639 174.900 0.184 0.000 1.218 54 G CA 1.471 46.667 45.100 0.159 0.000 0.787 54 G HN 0.747 nan 8.290 nan 0.000 0.571 55 A N -0.037 122.902 122.820 0.198 0.000 1.927 55 A HA -0.168 4.152 4.320 0.000 0.000 0.220 55 A C 2.207 179.901 177.584 0.185 0.000 1.185 55 A CA 2.095 54.241 52.037 0.181 0.000 0.639 55 A CB -0.859 18.261 19.000 0.201 0.000 0.820 55 A HN 0.614 nan 8.150 nan 0.000 0.451 56 Y N 0.737 121.128 120.300 0.151 0.000 2.069 56 Y HA -0.288 4.261 4.550 -0.000 0.000 0.278 56 Y C 1.978 178.010 175.900 0.220 0.000 1.175 56 Y CA 2.192 60.391 58.100 0.164 0.000 1.134 56 Y CB -0.449 38.086 38.460 0.125 0.000 0.965 56 Y HN 0.264 nan 8.280 nan 0.000 0.498 57 L N -0.791 120.521 121.223 0.148 0.000 1.970 57 L HA -0.238 4.102 4.340 0.000 0.000 0.212 57 L C 2.491 179.392 176.870 0.052 0.000 1.071 57 L CA 1.387 56.278 54.840 0.086 0.000 0.751 57 L CB -1.146 41.023 42.059 0.183 0.000 0.889 57 L HN 0.343 nan 8.230 nan 0.000 0.432 58 L N -0.570 120.721 121.223 0.113 0.000 2.103 58 L HA -0.309 4.031 4.340 0.000 0.000 0.215 58 L C 2.467 179.455 176.870 0.197 0.000 1.080 58 L CA 1.906 56.849 54.840 0.171 0.000 0.764 58 L CB -0.839 41.304 42.059 0.142 0.000 0.890 58 L HN 0.263 nan 8.230 nan 0.000 0.435 59 Y N 0.072 120.339 120.300 -0.055 0.000 2.060 59 Y HA -0.234 4.316 4.550 0.000 0.000 0.276 59 Y C 2.670 178.497 175.900 -0.123 0.000 1.127 59 Y CA 1.894 59.923 58.100 -0.118 0.000 1.104 59 Y CB -0.996 37.320 38.460 -0.240 0.000 0.983 59 Y HN 0.270 nan 8.280 nan 0.000 0.483 60 S N 0.240 115.660 115.700 -0.467 0.000 2.372 60 S HA -0.316 4.154 4.470 0.000 0.000 0.227 60 S C 1.619 176.084 174.600 -0.226 0.000 1.044 60 S CA 1.715 59.643 58.200 -0.453 0.000 1.050 60 S CB -1.294 61.749 63.200 -0.261 0.000 0.901 60 S HN 0.774 nan 8.310 nan 0.000 0.447 61 W N 2.452 123.643 121.300 -0.183 0.000 2.322 61 W HA -0.088 4.572 4.660 -0.000 0.000 0.326 61 W C 2.485 178.948 176.519 -0.093 0.000 1.224 61 W CA 1.558 58.843 57.345 -0.099 0.000 1.257 61 W CB -1.258 28.172 29.460 -0.049 0.000 1.174 61 W HN 0.244 nan 8.180 nan 0.000 0.460 62 G N -0.370 108.312 108.800 -0.197 0.000 2.503 62 G HA2 -0.325 3.635 3.960 0.000 0.000 0.221 62 G HA3 -0.325 3.635 3.960 0.000 0.000 0.221 62 G C 1.378 176.014 174.900 -0.440 0.000 1.131 62 G CA 1.907 46.708 45.100 -0.498 0.000 0.756 62 G HN 0.375 nan 8.290 nan 0.000 0.572 63 T N 0.755 115.075 114.554 -0.390 0.000 2.639 63 T HA -0.118 4.232 4.350 0.000 0.000 0.261 63 T C 2.473 177.025 174.700 -0.247 0.000 1.053 63 T CA 1.631 63.527 62.100 -0.339 0.000 1.158 63 T CB -0.331 68.178 68.868 -0.599 0.000 0.863 63 T HN 0.392 nan 8.240 nan 0.000 0.413 64 Q N 0.498 120.114 119.800 -0.307 0.000 2.077 64 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 64 Q C 2.437 178.266 176.000 -0.285 0.000 0.989 64 Q CA 1.790 57.450 55.803 -0.238 0.000 0.853 64 Q CB -0.223 28.399 28.738 -0.193 0.000 0.907 64 Q HN 0.426 nan 8.270 nan 0.000 0.418 65 E N 0.613 120.507 120.200 -0.510 0.000 2.085 65 E HA -0.225 4.125 4.350 0.000 0.000 0.194 65 E C 1.525 177.942 176.600 -0.305 0.000 0.994 65 E CA 1.310 57.395 56.400 -0.525 0.000 0.801 65 E CB -0.406 28.634 29.700 -1.100 0.000 0.743 65 E HN 0.383 nan 8.360 nan 0.000 0.453 66 F N 1.254 120.972 119.950 -0.387 0.000 2.134 66 F HA -0.136 4.391 4.527 0.000 0.000 0.299 66 F C 2.024 177.721 175.800 -0.172 0.000 1.097 66 F CA 1.770 59.625 58.000 -0.241 0.000 1.264 66 F CB -0.147 38.727 39.000 -0.210 0.000 1.001 66 F HN 0.020 nan 8.300 nan 0.000 0.479 67 E N 0.414 120.487 120.200 -0.212 0.000 2.106 67 E HA -0.206 4.144 4.350 0.000 0.000 0.192 67 E C 2.395 178.851 176.600 -0.239 0.000 0.984 67 E CA 0.878 57.133 56.400 -0.242 0.000 0.806 67 E CB -0.501 29.137 29.700 -0.102 0.000 0.750 67 E HN 0.457 nan 8.360 nan 0.000 0.458 68 R N 0.727 121.106 120.500 -0.201 0.000 2.080 68 R HA -0.086 4.254 4.340 0.000 0.000 0.236 68 R C 2.411 178.607 176.300 -0.172 0.000 1.137 68 R CA 1.134 57.141 56.100 -0.154 0.000 0.943 68 R CB -0.394 29.828 30.300 -0.131 0.000 0.846 68 R HN 0.135 nan 8.270 nan 0.000 0.431 69 L N 1.084 122.176 121.223 -0.217 0.000 2.651 69 L HA -0.167 4.173 4.340 0.000 0.000 0.236 69 L C 2.192 178.917 176.870 -0.243 0.000 1.173 69 L CA 0.725 55.439 54.840 -0.209 0.000 0.843 69 L CB -0.329 41.601 42.059 -0.216 0.000 0.964 69 L HN 0.167 nan 8.230 nan 0.000 0.454 70 K N 0.137 120.368 120.400 -0.282 0.000 2.029 70 K HA 0.061 4.381 4.320 0.000 0.000 0.205 70 K C 0.867 177.386 176.600 -0.136 0.000 1.042 70 K CA 0.313 56.454 56.287 -0.244 0.000 0.949 70 K CB -0.092 32.254 32.500 -0.257 0.000 0.740 70 K HN 0.164 nan 8.250 nan 0.000 0.442 71 R N 2.766 123.199 120.500 -0.112 0.000 2.705 71 R HA -0.098 4.242 4.340 0.000 0.000 0.264 71 R C 0.632 176.907 176.300 -0.042 0.000 0.988 71 R CA 0.446 56.508 56.100 -0.063 0.000 1.103 71 R CB -0.389 29.877 30.300 -0.057 0.000 0.950 71 R HN 0.324 nan 8.270 nan 0.000 0.427 72 K N 0.538 120.937 120.400 -0.002 0.000 2.118 72 K HA 0.215 4.535 4.320 0.000 0.000 0.267 72 K C -0.186 176.424 176.600 0.018 0.000 0.991 72 K CA -0.677 55.630 56.287 0.033 0.000 0.916 72 K CB 0.849 33.427 32.500 0.131 0.000 1.041 72 K HN 0.301 nan 8.250 nan 0.000 0.455 73 N N 3.334 122.021 118.700 -0.022 0.000 2.500 73 N HA 0.147 4.887 4.740 0.000 0.000 0.236 73 N C -1.743 173.725 175.510 -0.070 0.000 1.022 73 N CA -2.447 50.570 53.050 -0.054 0.000 0.935 73 N CB 1.042 39.476 38.487 -0.089 0.000 1.147 73 N HN 0.442 nan 8.380 nan 0.000 0.512 74 P HA -0.238 nan 4.420 nan 0.000 0.217 74 P C 0.666 177.952 177.300 -0.023 0.000 1.148 74 P CA 1.062 64.192 63.100 0.051 0.000 0.834 74 P CB 0.122 31.852 31.700 0.049 0.000 0.783 75 A N -0.123 122.655 122.820 -0.070 0.000 2.225 75 A HA -0.140 4.180 4.320 0.000 0.000 0.215 75 A C 1.813 179.300 177.584 -0.162 0.000 1.164 75 A CA 1.312 53.299 52.037 -0.084 0.000 0.710 75 A CB -0.899 18.061 19.000 -0.067 0.000 0.780 75 A HN 0.144 nan 8.150 nan 0.000 0.473 76 D N -1.838 118.360 120.400 -0.337 0.000 2.333 76 D HA 0.024 4.664 4.640 0.000 0.000 0.208 76 D C 0.204 176.154 176.300 -0.584 0.000 0.984 76 D CA 0.911 54.583 54.000 -0.547 0.000 0.873 76 D CB 0.058 40.351 40.800 -0.845 0.000 0.935 76 D HN 0.748 nan 8.370 nan 0.000 0.521 77 Y N 0.206 120.500 120.300 -0.010 0.000 2.626 77 Y HA 0.271 4.821 4.550 -0.000 0.000 0.248 77 Y C 1.326 177.222 175.900 -0.007 0.000 1.147 77 Y CA -0.327 57.767 58.100 -0.009 0.000 1.219 77 Y CB 0.356 38.810 38.460 -0.010 0.000 1.279 77 Y HN -0.200 nan 8.280 nan 0.000 0.541 78 E N 1.102 121.352 120.200 0.083 0.000 2.526 78 E HA -0.019 4.331 4.350 0.000 0.000 0.198 78 E C 0.042 176.666 176.600 0.040 0.000 1.091 78 E CA 0.118 56.551 56.400 0.056 0.000 0.880 78 E CB -0.026 29.689 29.700 0.024 0.000 0.873 78 E HN 0.488 nan 8.360 nan 0.000 0.527 79 N N 0.000 118.729 118.700 0.048 0.000 1.763 79 N HA 0.000 4.740 4.740 0.000 0.000 0.220 79 N CA 0.000 53.070 53.050 0.034 0.000 0.885 79 N CB 0.000 38.502 38.487 0.025 0.000 1.341 79 N HN 0.000 nan 8.380 nan 0.000 0.667