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 3e1c_1_T DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.012 176.300 -0.480 0.000 1.140 1 M CA 0.000 55.155 55.300 -0.242 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 2 R N -0.007 120.217 120.500 -0.460 0.000 2.343 2 R HA 0.146 4.486 4.340 0.000 0.000 0.202 2 R C -0.351 175.593 176.300 -0.594 0.000 1.023 2 R CA 0.585 56.307 56.100 -0.631 0.000 1.084 2 R CB -1.289 28.413 30.300 -0.997 0.000 0.956 2 R HN 0.504 nan 8.270 nan 0.000 0.478 3 H N -2.021 116.916 119.070 -0.222 0.000 2.355 3 H HA -0.258 4.298 4.556 0.000 0.000 0.324 3 H C -0.644 174.616 175.328 -0.113 0.000 1.015 3 H CA 0.501 56.481 56.048 -0.114 0.000 1.101 3 H CB -1.842 27.860 29.762 -0.101 0.000 1.555 3 H HN 0.184 nan 8.280 nan 0.000 0.386 4 Y N 0.506 120.855 120.300 0.081 0.000 2.683 4 Y HA 0.027 4.577 4.550 0.000 0.000 0.340 4 Y C 1.154 177.096 175.900 0.069 0.000 1.245 4 Y CA 0.445 58.579 58.100 0.058 0.000 1.485 4 Y CB 0.454 38.938 38.460 0.040 0.000 1.328 4 Y HN 0.458 nan 8.280 nan 0.000 0.603 5 E N 3.750 124.086 120.200 0.228 0.000 2.186 5 E HA 0.465 4.815 4.350 0.000 0.000 0.255 5 E C -1.563 175.094 176.600 0.096 0.000 0.881 5 E CA -0.410 56.072 56.400 0.136 0.000 0.752 5 E CB 0.605 30.364 29.700 0.098 0.000 1.176 5 E HN 0.597 nan 8.360 nan 0.000 0.421 6 I N 4.802 125.406 120.570 0.057 0.000 2.447 6 I HA 0.397 4.567 4.170 0.000 0.000 0.287 6 I C -1.459 174.621 176.117 -0.061 0.000 1.023 6 I CA -0.899 60.396 61.300 -0.009 0.000 1.083 6 I CB 1.309 39.312 38.000 0.004 0.000 1.245 6 I HN 0.270 nan 8.210 nan 0.000 0.434 7 V N 8.198 128.027 119.914 -0.141 0.000 2.547 7 V HA 0.572 4.692 4.120 0.000 0.000 0.299 7 V C -0.437 175.489 176.094 -0.280 0.000 1.040 7 V CA -0.334 61.810 62.300 -0.260 0.000 0.913 7 V CB 1.638 33.291 31.823 -0.284 0.000 0.992 7 V HN 0.644 nan 8.190 nan 0.000 0.449 8 F N 2.288 121.936 119.950 -0.504 0.000 2.650 8 F HA 0.848 5.375 4.527 0.000 0.000 0.320 8 F C -0.793 174.722 175.800 -0.475 0.000 1.091 8 F CA -1.413 56.229 58.000 -0.597 0.000 0.962 8 F CB 2.216 40.656 39.000 -0.933 0.000 1.363 8 F HN 0.276 nan 8.300 nan 0.000 0.482 9 M N 3.340 122.780 119.600 -0.266 0.000 2.037 9 M HA 0.313 4.793 4.480 0.000 0.000 0.255 9 M C -1.380 174.893 176.300 -0.044 0.000 0.914 9 M CA -0.536 54.542 55.300 -0.369 0.000 0.986 9 M CB 1.757 34.045 32.600 -0.519 0.000 1.947 9 M HN 0.622 nan 8.290 nan 0.000 0.419 10 V N 2.662 122.623 119.914 0.079 0.000 2.953 10 V HA 0.237 4.357 4.120 0.000 0.000 0.304 10 V C 0.370 176.561 176.094 0.162 0.000 1.073 10 V CA 0.026 62.403 62.300 0.127 0.000 1.064 10 V CB 0.891 32.822 31.823 0.181 0.000 1.047 10 V HN 0.709 nan 8.190 nan 0.000 0.478 11 H N 6.385 125.496 119.070 0.069 0.000 3.203 11 H HA -0.084 4.472 4.556 0.000 0.000 0.288 11 H C -1.393 173.978 175.328 0.072 0.000 0.908 11 H CA -0.135 55.946 56.048 0.056 0.000 1.389 11 H CB 0.343 30.133 29.762 0.047 0.000 1.294 11 H HN 0.560 nan 8.280 nan 0.000 0.559 12 P HA -0.183 nan 4.420 nan 0.000 0.218 12 P C 0.408 177.797 177.300 0.149 0.000 1.149 12 P CA 1.334 64.524 63.100 0.150 0.000 0.817 12 P CB 0.418 32.147 31.700 0.049 0.000 0.785 13 D N -0.668 119.793 120.400 0.101 0.000 2.423 13 D HA -0.018 4.622 4.640 0.000 0.000 0.208 13 D C 1.315 177.654 176.300 0.065 0.000 1.068 13 D CA 0.266 54.311 54.000 0.075 0.000 0.860 13 D CB -0.244 40.580 40.800 0.039 0.000 0.992 13 D HN 0.437 nan 8.370 nan 0.000 0.504 14 Q N 1.022 120.864 119.800 0.069 0.000 2.383 14 Q HA 0.117 4.457 4.340 0.000 0.000 0.210 14 Q C 0.896 176.895 176.000 -0.001 0.000 0.891 14 Q CA 0.127 55.956 55.803 0.044 0.000 0.985 14 Q CB 0.044 28.821 28.738 0.064 0.000 1.409 14 Q HN -0.224 nan 8.270 nan 0.000 0.391 15 S N 1.290 116.991 115.700 0.000 0.000 2.500 15 S HA -0.123 4.347 4.470 0.000 0.000 0.239 15 S C 1.633 176.228 174.600 -0.009 0.000 0.989 15 S CA 1.260 59.447 58.200 -0.021 0.000 0.951 15 S CB 0.083 63.302 63.200 0.032 0.000 0.759 15 S HN 0.778 nan 8.310 nan 0.000 0.523 16 E N -0.109 120.093 120.200 0.003 0.000 2.340 16 E HA 0.013 4.364 4.350 0.000 0.000 0.194 16 E C 1.775 178.377 176.600 0.003 0.000 0.996 16 E CA 0.434 56.839 56.400 0.008 0.000 0.869 16 E CB -0.345 29.362 29.700 0.012 0.000 0.835 16 E HN 0.392 nan 8.360 nan 0.000 0.493 17 Q N 1.275 121.075 119.800 -0.000 0.000 2.390 17 Q HA 0.028 4.368 4.340 0.000 0.000 0.216 17 Q C 2.423 178.426 176.000 0.005 0.000 0.916 17 Q CA 1.319 57.122 55.803 0.001 0.000 0.911 17 Q CB 0.194 28.936 28.738 0.006 0.000 1.035 17 Q HN 0.245 nan 8.270 nan 0.000 0.541 18 V N 0.626 120.536 119.914 -0.007 0.000 2.370 18 V HA -0.130 3.990 4.120 0.000 0.000 0.252 18 V C -0.591 175.526 176.094 0.040 0.000 1.068 18 V CA 1.860 64.163 62.300 0.004 0.000 1.061 18 V CB -2.284 29.465 31.823 -0.124 0.000 0.656 18 V HN 0.219 nan 8.190 nan 0.000 0.455 19 P HA 0.014 nan 4.420 nan 0.000 0.217 19 P C 2.010 179.332 177.300 0.036 0.000 1.154 19 P CA 2.103 65.228 63.100 0.042 0.000 0.841 19 P CB -0.561 31.158 31.700 0.031 0.000 0.788 20 G N 0.115 108.924 108.800 0.015 0.000 2.462 20 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 20 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 20 G C 1.608 176.494 174.900 -0.024 0.000 1.121 20 G CA 0.616 45.712 45.100 -0.005 0.000 0.758 20 G HN 0.237 nan 8.290 nan 0.000 0.559 21 M N -0.341 119.257 119.600 -0.004 0.000 2.349 21 M HA 0.207 4.688 4.480 0.000 0.000 0.266 21 M C 2.247 178.602 176.300 0.093 0.000 1.076 21 M CA 0.843 56.131 55.300 -0.021 0.000 1.126 21 M CB -0.037 32.593 32.600 0.049 0.000 1.392 21 M HN 0.228 nan 8.290 nan 0.000 0.440 22 I N 0.102 120.765 120.570 0.155 0.000 2.233 22 I HA -0.256 3.914 4.170 0.000 0.000 0.243 22 I C 2.013 178.213 176.117 0.137 0.000 1.093 22 I CA 1.167 62.594 61.300 0.212 0.000 1.380 22 I CB -0.362 37.754 38.000 0.193 0.000 1.067 22 I HN 0.288 nan 8.210 nan 0.000 0.413 23 E N 0.641 120.885 120.200 0.073 0.000 2.065 23 E HA -0.335 4.015 4.350 0.000 0.000 0.201 23 E C 2.249 178.850 176.600 0.002 0.000 1.016 23 E CA 1.591 58.011 56.400 0.034 0.000 0.818 23 E CB -0.294 29.414 29.700 0.013 0.000 0.749 23 E HN 0.339 nan 8.360 nan 0.000 0.453 24 R N -0.406 120.060 120.500 -0.057 0.000 2.193 24 R HA -0.136 4.204 4.340 0.000 0.000 0.229 24 R C 1.644 177.825 176.300 -0.198 0.000 1.110 24 R CA 1.159 57.164 56.100 -0.159 0.000 0.988 24 R CB 0.038 30.174 30.300 -0.274 0.000 0.871 24 R HN 0.299 nan 8.270 nan 0.000 0.458 25 Y N -2.115 118.136 120.300 -0.082 0.000 2.396 25 Y HA -0.021 4.529 4.550 0.000 0.000 0.292 25 Y C 2.521 178.387 175.900 -0.056 0.000 1.128 25 Y CA 0.928 58.949 58.100 -0.131 0.000 1.194 25 Y CB -0.018 38.334 38.460 -0.181 0.000 1.124 25 Y HN 0.037 nan 8.280 nan 0.000 0.543 26 T N 0.182 114.834 114.554 0.164 0.000 2.778 26 T HA -0.270 4.080 4.350 0.000 0.000 0.269 26 T C 2.118 176.853 174.700 0.060 0.000 1.050 26 T CA 1.167 63.330 62.100 0.104 0.000 1.137 26 T CB -0.465 68.465 68.868 0.103 0.000 0.860 26 T HN 0.450 nan 8.240 nan 0.000 0.468 27 A N 1.225 124.065 122.820 0.034 0.000 1.929 27 A HA -0.145 4.175 4.320 0.000 0.000 0.221 27 A C 2.730 180.314 177.584 0.000 0.000 1.211 27 A CA 2.693 54.733 52.037 0.004 0.000 0.657 27 A CB -1.524 17.457 19.000 -0.030 0.000 0.827 27 A HN 0.751 nan 8.150 nan 0.000 0.462 28 A N -0.462 122.360 122.820 0.003 0.000 1.877 28 A HA -0.051 4.269 4.320 0.000 0.000 0.216 28 A C 2.078 179.671 177.584 0.015 0.000 1.186 28 A CA 1.723 53.760 52.037 0.000 0.000 0.620 28 A CB -0.489 18.504 19.000 -0.011 0.000 0.822 28 A HN 0.460 nan 8.150 nan 0.000 0.443 29 I N -0.659 119.931 120.570 0.032 0.000 2.133 29 I HA -0.168 4.002 4.170 0.000 0.000 0.238 29 I C 2.718 178.856 176.117 0.035 0.000 1.074 29 I CA 2.164 63.490 61.300 0.044 0.000 1.342 29 I CB -1.866 36.174 38.000 0.066 0.000 1.053 29 I HN 0.382 nan 8.210 nan 0.000 0.404 30 T N 0.927 115.500 114.554 0.032 0.000 2.684 30 T HA -0.147 4.203 4.350 0.000 0.000 0.267 30 T C 1.884 176.593 174.700 0.014 0.000 1.036 30 T CA 1.921 64.035 62.100 0.023 0.000 1.148 30 T CB -0.686 68.195 68.868 0.021 0.000 0.863 30 T HN 0.495 nan 8.240 nan 0.000 0.436 31 G N -0.177 108.629 108.800 0.009 0.000 2.527 31 G HA2 0.060 4.020 3.960 0.000 0.000 0.219 31 G HA3 0.060 4.020 3.960 0.000 0.000 0.219 31 G C 1.404 176.308 174.900 0.006 0.000 1.117 31 G CA 0.853 45.955 45.100 0.004 0.000 0.759 31 G HN 0.687 nan 8.290 nan 0.000 0.556 32 A N -1.097 121.730 122.820 0.011 0.000 2.348 32 A HA 0.456 4.776 4.320 0.000 0.000 0.224 32 A C 1.329 178.923 177.584 0.016 0.000 1.227 32 A CA 0.997 53.043 52.037 0.014 0.000 0.885 32 A CB 0.060 19.070 19.000 0.018 0.000 0.933 32 A HN 0.155 nan 8.150 nan 0.000 0.506 33 E N -1.732 118.478 120.200 0.016 0.000 4.028 33 E HA -0.170 4.180 4.350 0.000 0.000 0.343 33 E C 0.730 177.341 176.600 0.019 0.000 0.700 33 E CA 0.825 57.234 56.400 0.015 0.000 1.288 33 E CB -1.914 27.793 29.700 0.012 0.000 1.677 33 E HN 0.765 nan 8.360 nan 0.000 0.424 34 G N 1.195 110.011 108.800 0.027 0.000 2.432 34 G HA2 0.237 4.197 3.960 0.000 0.000 0.239 34 G HA3 0.237 4.197 3.960 0.000 0.000 0.239 34 G C 0.012 174.934 174.900 0.037 0.000 1.291 34 G CA 0.195 45.318 45.100 0.038 0.000 0.863 34 G HN -0.017 nan 8.290 nan 0.000 0.560 35 K N 0.451 120.874 120.400 0.038 0.000 2.328 35 K HA 0.521 4.841 4.320 0.000 0.000 0.246 35 K C -1.248 175.358 176.600 0.011 0.000 0.955 35 K CA -0.874 55.416 56.287 0.004 0.000 0.817 35 K CB 2.419 34.898 32.500 -0.035 0.000 1.208 35 K HN 0.231 nan 8.250 nan 0.000 0.432 36 I N 2.584 123.144 120.570 -0.017 0.000 2.420 36 I HA 0.152 4.322 4.170 0.000 0.000 0.282 36 I C 1.194 177.313 176.117 0.002 0.000 1.019 36 I CA -0.288 61.043 61.300 0.052 0.000 1.130 36 I CB 0.857 38.903 38.000 0.077 0.000 1.262 36 I HN 0.659 nan 8.210 nan 0.000 0.454 37 H N 5.551 124.676 119.070 0.092 0.000 2.319 37 H HA -0.019 4.537 4.556 0.000 0.000 0.299 37 H C 0.628 175.997 175.328 0.068 0.000 1.092 37 H CA 1.261 57.353 56.048 0.073 0.000 1.302 37 H CB 0.320 30.127 29.762 0.075 0.000 1.373 37 H HN 0.528 nan 8.280 nan 0.000 0.497 38 R N -0.430 120.196 120.500 0.209 0.000 2.710 38 R HA 0.475 4.815 4.340 0.000 0.000 0.270 38 R C -1.980 174.405 176.300 0.141 0.000 1.021 38 R CA -0.946 55.244 56.100 0.150 0.000 0.889 38 R CB 1.575 31.959 30.300 0.139 0.000 1.243 38 R HN 0.036 nan 8.270 nan 0.000 0.464 39 L N 1.146 122.444 121.223 0.124 0.000 2.549 39 L HA 0.360 4.700 4.340 0.000 0.000 0.260 39 L C -1.356 175.587 176.870 0.121 0.000 1.109 39 L CA 0.000 54.915 54.840 0.124 0.000 0.900 39 L CB 1.765 43.901 42.059 0.127 0.000 1.119 39 L HN 0.774 nan 8.230 nan 0.000 0.471 40 E N 2.786 123.064 120.200 0.129 0.000 2.089 40 E HA 0.095 4.445 4.350 0.000 0.000 0.284 40 E C -0.626 176.067 176.600 0.155 0.000 1.023 40 E CA -0.423 56.077 56.400 0.167 0.000 0.819 40 E CB 0.910 30.773 29.700 0.271 0.000 1.076 40 E HN 0.434 nan 8.360 nan 0.000 0.396 41 D N 3.565 124.063 120.400 0.164 0.000 2.503 41 D HA -0.152 4.488 4.640 0.000 0.000 0.280 41 D C 0.170 176.604 176.300 0.222 0.000 1.405 41 D CA 0.348 54.469 54.000 0.203 0.000 1.049 41 D CB 0.172 41.099 40.800 0.210 0.000 1.127 41 D HN 0.571 nan 8.370 nan 0.000 0.551 42 W N 3.918 125.178 121.300 -0.067 0.000 2.402 42 W HA 0.024 4.684 4.660 0.000 0.000 0.286 42 W C 1.787 178.162 176.519 -0.240 0.000 1.221 42 W CA 1.469 58.719 57.345 -0.159 0.000 1.257 42 W CB -0.431 28.909 29.460 -0.200 0.000 1.120 42 W HN 0.712 nan 8.180 nan 0.000 0.551 43 G N -0.459 108.246 108.800 -0.159 0.000 2.725 43 G HA2 -0.353 3.607 3.960 0.000 0.000 0.220 43 G HA3 -0.353 3.607 3.960 0.000 0.000 0.220 43 G C 0.394 175.014 174.900 -0.467 0.000 1.357 43 G CA -0.137 44.679 45.100 -0.474 0.000 0.866 43 G HN 0.179 nan 8.290 nan 0.000 0.548 44 R N 0.401 120.744 120.500 -0.262 0.000 2.514 44 R HA 0.057 4.397 4.340 0.000 0.000 0.216 44 R C 1.473 177.788 176.300 0.025 0.000 1.295 44 R CA 0.338 56.410 56.100 -0.045 0.000 1.246 44 R CB -0.358 29.956 30.300 0.023 0.000 1.057 44 R HN 0.500 nan 8.270 nan 0.000 0.490 45 R N 1.468 122.001 120.500 0.056 0.000 2.640 45 R HA -0.101 4.239 4.340 0.000 0.000 0.270 45 R C 0.074 176.453 176.300 0.131 0.000 1.024 45 R CA 0.032 56.171 56.100 0.066 0.000 1.085 45 R CB 0.558 30.866 30.300 0.013 0.000 0.963 45 R HN 0.208 nan 8.270 nan 0.000 0.426 46 Q N 3.093 122.947 119.800 0.091 0.000 2.535 46 Q HA 0.213 4.553 4.340 0.000 0.000 0.228 46 Q C -0.921 175.157 176.000 0.130 0.000 1.062 46 Q CA 0.130 56.003 55.803 0.117 0.000 0.967 46 Q CB 0.536 29.347 28.738 0.122 0.000 1.273 46 Q HN 0.531 nan 8.270 nan 0.000 0.554 47 L N 0.330 121.628 121.223 0.124 0.000 2.330 47 L HA 0.611 4.951 4.340 0.000 0.000 0.271 47 L C 0.686 177.572 176.870 0.028 0.000 1.013 47 L CA -0.604 54.302 54.840 0.109 0.000 0.816 47 L CB 1.789 43.926 42.059 0.130 0.000 1.287 47 L HN 0.974 nan 8.230 nan 0.000 0.435 48 A N 1.681 124.466 122.820 -0.058 0.000 1.970 48 A HA 0.066 4.386 4.320 0.000 0.000 0.216 48 A C -0.044 177.350 177.584 -0.318 0.000 1.170 48 A CA 1.351 53.200 52.037 -0.315 0.000 0.645 48 A CB -0.013 18.660 19.000 -0.545 0.000 0.816 48 A HN 0.551 nan 8.150 nan 0.000 0.447 49 Y N -1.982 118.352 120.300 0.057 0.000 2.644 49 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 49 Y C -2.669 173.260 175.900 0.049 0.000 1.119 49 Y CA -3.124 55.003 58.100 0.045 0.000 1.060 49 Y CB 0.937 39.421 38.460 0.040 0.000 1.294 49 Y HN -0.114 nan 8.280 nan 0.000 0.472 50 P HA 0.402 nan 4.420 nan 0.000 0.274 50 P C -1.016 176.346 177.300 0.103 0.000 1.504 50 P CA 0.106 63.281 63.100 0.125 0.000 1.011 50 P CB -0.079 31.676 31.700 0.091 0.000 1.366 51 I N -1.260 119.376 120.570 0.109 0.000 2.647 51 I HA 0.437 4.607 4.170 0.000 0.000 0.295 51 I C -0.102 176.065 176.117 0.083 0.000 1.078 51 I CA -1.252 60.101 61.300 0.087 0.000 1.048 51 I CB 1.935 39.987 38.000 0.088 0.000 1.239 51 I HN 0.016 nan 8.210 nan 0.000 0.421 52 N N 2.757 121.502 118.700 0.075 0.000 2.653 52 N HA -0.268 4.473 4.740 0.000 0.000 0.248 52 N C 0.095 175.631 175.510 0.044 0.000 1.154 52 N CA 1.509 54.603 53.050 0.074 0.000 0.780 52 N CB -1.001 37.553 38.487 0.112 0.000 1.155 52 N HN 0.865 nan 8.380 nan 0.000 0.570 53 K N -2.634 117.798 120.400 0.054 0.000 3.426 53 K HA -0.237 4.083 4.320 0.000 0.000 0.315 53 K C 0.171 176.800 176.600 0.048 0.000 1.293 53 K CA 1.482 57.799 56.287 0.050 0.000 0.955 53 K CB -1.476 31.042 32.500 0.030 0.000 1.238 53 K HN 0.421 nan 8.250 nan 0.000 0.441 54 L N 0.577 121.815 121.223 0.024 0.000 2.693 54 L HA 0.130 4.471 4.340 0.000 0.000 0.235 54 L C 1.305 178.148 176.870 -0.046 0.000 1.127 54 L CA 0.318 55.147 54.840 -0.018 0.000 0.914 54 L CB -0.345 41.644 42.059 -0.116 0.000 1.193 54 L HN 0.372 nan 8.230 nan 0.000 0.502 55 H N -1.326 117.763 119.070 0.032 0.000 3.631 55 H HA -0.226 4.330 4.556 0.000 0.000 0.202 55 H C -0.490 174.872 175.328 0.057 0.000 1.029 55 H CA 1.139 57.212 56.048 0.042 0.000 1.208 55 H CB -1.499 28.282 29.762 0.033 0.000 1.124 55 H HN 0.444 nan 8.280 nan 0.000 0.329 56 K N 0.118 120.510 120.400 -0.013 0.000 2.533 56 K HA 0.896 5.216 4.320 0.000 0.000 0.272 56 K C -0.443 176.190 176.600 0.054 0.000 0.985 56 K CA -0.193 56.096 56.287 0.004 0.000 0.876 56 K CB 2.657 35.094 32.500 -0.105 0.000 1.452 56 K HN 0.296 nan 8.250 nan 0.000 0.439 57 A N 0.335 123.219 122.820 0.107 0.000 2.637 57 A HA 0.538 4.858 4.320 0.000 0.000 0.258 57 A C -1.327 176.366 177.584 0.183 0.000 1.250 57 A CA -0.288 51.805 52.037 0.093 0.000 0.931 57 A CB 0.806 19.771 19.000 -0.059 0.000 1.488 57 A HN 0.698 nan 8.150 nan 0.000 0.464 58 H N -0.150 118.966 119.070 0.076 0.000 2.762 58 H HA 0.497 5.053 4.556 0.000 0.000 0.310 58 H C -1.721 173.615 175.328 0.012 0.000 1.004 58 H CA -0.431 55.680 56.048 0.105 0.000 1.267 58 H CB 0.187 30.002 29.762 0.087 0.000 1.437 58 H HN 0.493 nan 8.280 nan 0.000 0.498 59 Y N 2.797 123.073 120.300 -0.039 0.000 2.295 59 Y HA 0.345 4.895 4.550 0.000 0.000 0.331 59 Y C 0.307 175.979 175.900 -0.380 0.000 1.311 59 Y CA -0.041 57.880 58.100 -0.299 0.000 1.430 59 Y CB 1.251 39.502 38.460 -0.348 0.000 1.339 59 Y HN 0.274 nan 8.280 nan 0.000 0.552 60 V N 2.383 121.902 119.914 -0.659 0.000 3.007 60 V HA 0.469 4.589 4.120 0.000 0.000 0.311 60 V C -1.437 174.259 176.094 -0.665 0.000 1.120 60 V CA -0.926 61.014 62.300 -0.601 0.000 0.980 60 V CB 2.311 33.705 31.823 -0.715 0.000 1.033 60 V HN 0.469 nan 8.190 nan 0.000 0.429 61 L N 4.895 125.875 121.223 -0.404 0.000 2.408 61 L HA 0.899 5.239 4.340 0.000 0.000 0.268 61 L C -0.677 176.191 176.870 -0.003 0.000 0.986 61 L CA -0.272 54.423 54.840 -0.241 0.000 0.820 61 L CB 1.806 43.743 42.059 -0.203 0.000 1.303 61 L HN 0.848 nan 8.230 nan 0.000 0.411 62 M N 2.171 121.803 119.600 0.052 0.000 2.575 62 M HA 0.630 5.110 4.480 0.000 0.000 0.284 62 M C -1.679 174.704 176.300 0.140 0.000 1.253 62 M CA -0.654 54.718 55.300 0.119 0.000 0.861 62 M CB 2.307 34.996 32.600 0.148 0.000 1.733 62 M HN 0.484 nan 8.290 nan 0.000 0.462 63 N N 1.406 120.213 118.700 0.178 0.000 2.531 63 N HA 0.589 5.329 4.740 0.000 0.000 0.268 63 N C -1.518 174.185 175.510 0.322 0.000 1.023 63 N CA -0.554 52.622 53.050 0.210 0.000 0.896 63 N CB 2.340 40.921 38.487 0.157 0.000 1.233 63 N HN 0.653 nan 8.380 nan 0.000 0.512 64 V N -0.378 119.717 119.914 0.302 0.000 2.444 64 V HA 0.476 4.596 4.120 0.000 0.000 0.294 64 V C 0.333 176.583 176.094 0.260 0.000 1.022 64 V CA -0.897 61.577 62.300 0.290 0.000 0.850 64 V CB 1.712 33.665 31.823 0.217 0.000 0.992 64 V HN 0.683 nan 8.190 nan 0.000 0.426 65 E N 3.717 124.076 120.200 0.264 0.000 2.053 65 E HA 0.522 4.872 4.350 0.000 0.000 0.297 65 E C 0.142 176.742 176.600 -0.001 0.000 1.173 65 E CA 0.281 56.707 56.400 0.043 0.000 1.219 65 E CB -0.289 29.534 29.700 0.205 0.000 1.103 65 E HN 1.093 nan 8.360 nan 0.000 0.476 66 A N 3.860 126.689 122.820 0.015 0.000 2.515 66 A HA 0.675 4.995 4.320 0.000 0.000 0.296 66 A C -2.784 174.868 177.584 0.112 0.000 1.094 66 A CA -1.548 50.536 52.037 0.078 0.000 0.718 66 A CB 1.720 20.795 19.000 0.126 0.000 1.307 66 A HN 0.331 nan 8.150 nan 0.000 0.408 67 P HA 0.198 nan 4.420 nan 0.000 0.280 67 P C 0.327 177.739 177.300 0.186 0.000 1.272 67 P CA -0.275 62.892 63.100 0.111 0.000 0.819 67 P CB 0.819 32.550 31.700 0.051 0.000 1.122 68 Q N 1.279 121.184 119.800 0.176 0.000 2.152 68 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 68 Q C 1.292 177.322 176.000 0.050 0.000 0.985 68 Q CA 2.011 57.898 55.803 0.139 0.000 0.863 68 Q CB -1.370 27.438 28.738 0.117 0.000 0.904 68 Q HN 0.497 nan 8.270 nan 0.000 0.422 69 E N 0.193 120.416 120.200 0.040 0.000 2.354 69 E HA -0.222 4.128 4.350 0.000 0.000 0.214 69 E C 1.816 178.417 176.600 0.002 0.000 1.072 69 E CA 2.199 58.610 56.400 0.017 0.000 0.855 69 E CB -0.106 29.606 29.700 0.021 0.000 0.742 69 E HN 0.567 nan 8.360 nan 0.000 0.475 70 V N -2.342 117.571 119.914 -0.002 0.000 3.604 70 V HA 0.072 4.192 4.120 0.000 0.000 0.277 70 V C 1.869 177.923 176.094 -0.067 0.000 1.399 70 V CA 0.494 62.779 62.300 -0.026 0.000 1.034 70 V CB -0.305 31.514 31.823 -0.007 0.000 0.824 70 V HN 0.252 nan 8.190 nan 0.000 0.439 71 I N 0.023 120.528 120.570 -0.107 0.000 2.493 71 I HA -0.065 4.105 4.170 0.000 0.000 0.254 71 I C 1.646 177.681 176.117 -0.136 0.000 1.160 71 I CA 2.176 63.361 61.300 -0.192 0.000 1.445 71 I CB -0.803 36.991 38.000 -0.344 0.000 1.086 71 I HN 0.218 nan 8.210 nan 0.000 0.433 72 D N 1.071 121.411 120.400 -0.101 0.000 2.234 72 D HA -0.101 4.539 4.640 0.000 0.000 0.205 72 D C 1.898 178.135 176.300 -0.106 0.000 0.962 72 D CA 0.953 54.898 54.000 -0.093 0.000 0.855 72 D CB -0.091 40.666 40.800 -0.071 0.000 0.951 72 D HN 0.508 nan 8.370 nan 0.000 0.500 73 E N -0.206 119.938 120.200 -0.092 0.000 2.358 73 E HA -0.034 4.316 4.350 0.000 0.000 0.195 73 E C 1.287 177.804 176.600 -0.138 0.000 1.010 73 E CA 0.161 56.502 56.400 -0.099 0.000 0.856 73 E CB 0.242 29.903 29.700 -0.065 0.000 0.795 73 E HN 0.183 nan 8.360 nan 0.000 0.504 74 L N 0.582 121.721 121.223 -0.139 0.000 2.034 74 L HA -0.124 4.216 4.340 0.000 0.000 0.203 74 L C 2.386 179.218 176.870 -0.063 0.000 1.074 74 L CA 1.486 56.208 54.840 -0.196 0.000 0.748 74 L CB -0.581 41.446 42.059 -0.053 0.000 0.905 74 L HN -0.010 nan 8.230 nan 0.000 0.439 75 E N -0.491 119.717 120.200 0.013 0.000 2.187 75 E HA -0.227 4.123 4.350 0.000 0.000 0.199 75 E C 1.970 178.485 176.600 -0.142 0.000 1.004 75 E CA 2.148 58.548 56.400 -0.000 0.000 0.813 75 E CB -0.344 29.315 29.700 -0.069 0.000 0.736 75 E HN 0.416 nan 8.360 nan 0.000 0.468 76 T N -0.731 113.661 114.554 -0.270 0.000 2.639 76 T HA -0.145 4.205 4.350 0.000 0.000 0.261 76 T C 1.811 176.189 174.700 -0.535 0.000 1.053 76 T CA 2.532 64.303 62.100 -0.547 0.000 1.158 76 T CB -0.777 67.862 68.868 -0.383 0.000 0.863 76 T HN 0.555 nan 8.240 nan 0.000 0.413 77 T N -0.155 114.213 114.554 -0.309 0.000 3.113 77 T HA 0.063 4.413 4.350 0.000 0.000 0.263 77 T C 1.541 176.107 174.700 -0.222 0.000 1.143 77 T CA 0.474 62.455 62.100 -0.197 0.000 1.090 77 T CB -0.569 68.201 68.868 -0.164 0.000 0.922 77 T HN 0.196 nan 8.240 nan 0.000 0.521 78 F N 1.686 121.577 119.950 -0.097 0.000 2.118 78 F HA 0.329 4.856 4.527 0.000 0.000 0.293 78 F C 2.791 178.539 175.800 -0.085 0.000 1.102 78 F CA 0.385 58.306 58.000 -0.131 0.000 1.247 78 F CB -0.489 38.367 39.000 -0.239 0.000 1.017 78 F HN 0.055 nan 8.300 nan 0.000 0.475 79 R N -0.794 119.718 120.500 0.020 0.000 2.189 79 R HA -0.080 4.260 4.340 0.000 0.000 0.218 79 R C 1.584 177.965 176.300 0.134 0.000 1.074 79 R CA 1.053 57.140 56.100 -0.022 0.000 0.991 79 R CB -0.223 29.969 30.300 -0.179 0.000 0.883 79 R HN 0.128 nan 8.270 nan 0.000 0.457 80 F N 0.060 120.018 119.950 0.012 0.000 2.698 80 F HA 0.152 4.679 4.527 0.000 0.000 0.295 80 F C 0.740 176.530 175.800 -0.016 0.000 1.124 80 F CA -0.448 57.546 58.000 -0.009 0.000 1.426 80 F CB -0.687 38.296 39.000 -0.029 0.000 1.120 80 F HN -0.096 nan 8.300 nan 0.000 0.583 81 N N 1.943 120.744 118.700 0.169 0.000 2.406 81 N HA -0.063 4.677 4.740 0.000 0.000 0.269 81 N C 0.307 175.846 175.510 0.048 0.000 1.210 81 N CA 0.227 53.329 53.050 0.087 0.000 0.966 81 N CB 0.066 38.611 38.487 0.096 0.000 1.293 81 N HN 0.187 nan 8.380 nan 0.000 0.491 82 D N 2.108 122.523 120.400 0.025 0.000 2.362 82 D HA -0.159 4.481 4.640 0.000 0.000 0.215 82 D C 0.932 177.184 176.300 -0.080 0.000 0.978 82 D CA 1.125 55.127 54.000 0.003 0.000 0.921 82 D CB 0.241 41.049 40.800 0.013 0.000 0.895 82 D HN 0.570 nan 8.370 nan 0.000 0.494 83 A N -0.146 122.549 122.820 -0.209 0.000 2.431 83 A HA 0.243 4.563 4.320 0.000 0.000 0.239 83 A C 0.527 177.844 177.584 -0.445 0.000 1.230 83 A CA -0.308 51.327 52.037 -0.669 0.000 0.928 83 A CB 0.736 19.354 19.000 -0.637 0.000 1.006 83 A HN 0.069 nan 8.150 nan 0.000 0.520 84 V N 2.162 122.009 119.914 -0.111 0.000 2.338 84 V HA 0.101 4.221 4.120 0.000 0.000 0.255 84 V C 1.417 177.518 176.094 0.012 0.000 1.082 84 V CA -0.039 62.268 62.300 0.012 0.000 0.951 84 V CB -0.165 31.731 31.823 0.121 0.000 1.102 84 V HN 0.546 nan 8.190 nan 0.000 0.489 85 I N 3.047 123.627 120.570 0.016 0.000 2.068 85 I HA -0.186 3.984 4.170 0.000 0.000 0.238 85 I C 1.432 177.537 176.117 -0.021 0.000 1.046 85 I CA 1.765 63.076 61.300 0.019 0.000 1.306 85 I CB -0.004 38.000 38.000 0.007 0.000 1.023 85 I HN 0.515 nan 8.210 nan 0.000 0.399 86 R N -0.958 119.492 120.500 -0.083 0.000 2.739 86 R HA 0.557 4.897 4.340 0.000 0.000 0.271 86 R C -1.723 174.467 176.300 -0.183 0.000 1.010 86 R CA -0.455 55.582 56.100 -0.105 0.000 0.897 86 R CB 2.232 32.482 30.300 -0.082 0.000 1.236 86 R HN -0.017 nan 8.270 nan 0.000 0.466 87 S N 1.532 117.112 115.700 -0.201 0.000 2.536 87 S HA 0.737 5.207 4.470 0.000 0.000 0.271 87 S C -1.358 173.108 174.600 -0.224 0.000 1.134 87 S CA -0.925 57.086 58.200 -0.314 0.000 0.897 87 S CB 1.634 64.501 63.200 -0.555 0.000 1.094 87 S HN 0.601 nan 8.310 nan 0.000 0.473 88 M N 0.212 119.688 119.600 -0.206 0.000 2.618 88 M HA 0.919 5.399 4.480 0.000 0.000 0.281 88 M C -1.872 174.359 176.300 -0.114 0.000 1.267 88 M CA -0.921 54.301 55.300 -0.130 0.000 0.845 88 M CB 1.687 34.246 32.600 -0.068 0.000 1.732 88 M HN 0.294 nan 8.290 nan 0.000 0.461 89 V N 1.722 121.595 119.914 -0.069 0.000 2.735 89 V HA 0.680 4.800 4.120 0.000 0.000 0.310 89 V C -0.580 175.536 176.094 0.038 0.000 1.061 89 V CA -0.549 61.735 62.300 -0.028 0.000 0.913 89 V CB 2.159 33.930 31.823 -0.087 0.000 1.005 89 V HN 0.947 nan 8.190 nan 0.000 0.428 90 M N 4.150 123.809 119.600 0.097 0.000 2.591 90 M HA 0.726 5.206 4.480 0.000 0.000 0.306 90 M C -0.635 175.788 176.300 0.206 0.000 1.190 90 M CA -0.708 54.665 55.300 0.121 0.000 0.889 90 M CB 2.889 35.532 32.600 0.073 0.000 1.728 90 M HN 0.794 nan 8.290 nan 0.000 0.458 91 R N -0.761 119.824 120.500 0.141 0.000 2.867 91 R HA 0.797 5.137 4.340 0.000 0.000 0.268 91 R C 0.076 176.361 176.300 -0.026 0.000 1.014 91 R CA -0.725 55.391 56.100 0.025 0.000 0.946 91 R CB 1.045 31.332 30.300 -0.021 0.000 1.208 91 R HN 0.699 nan 8.270 nan 0.000 0.477 92 T N 0.711 115.216 114.554 -0.081 0.000 3.519 92 T HA -0.333 4.017 4.350 0.000 0.000 0.427 92 T C -0.633 174.041 174.700 -0.044 0.000 0.943 92 T CA 2.202 64.278 62.100 -0.041 0.000 1.210 92 T CB -0.573 68.262 68.868 -0.055 0.000 1.010 92 T HN 0.908 nan 8.240 nan 0.000 0.467 93 K N 1.744 122.091 120.400 -0.088 0.000 4.418 93 K HA -0.147 4.173 4.320 0.000 0.000 0.285 93 K C 0.473 176.957 176.600 -0.193 0.000 0.874 93 K CA 1.593 57.755 56.287 -0.208 0.000 0.844 93 K CB -2.214 30.177 32.500 -0.182 0.000 1.691 93 K HN 1.011 nan 8.250 nan 0.000 0.433 94 H N -2.469 116.552 119.070 -0.082 0.000 2.212 94 H HA -0.227 4.329 4.556 0.000 0.000 0.236 94 H C 0.912 176.087 175.328 -0.256 0.000 1.555 94 H CA 0.277 56.216 56.048 -0.181 0.000 1.535 94 H CB -0.531 29.139 29.762 -0.153 0.000 1.734 94 H HN 0.707 nan 8.280 nan 0.000 0.834 95 A N 0.066 122.688 122.820 -0.328 0.000 2.301 95 A HA 0.590 4.910 4.320 0.000 0.000 0.287 95 A C -0.110 177.335 177.584 -0.231 0.000 1.274 95 A CA 0.042 51.798 52.037 -0.469 0.000 0.865 95 A CB 0.768 18.963 19.000 -1.342 0.000 1.324 95 A HN 0.541 nan 8.150 nan 0.000 0.508 96 V N 0.267 120.067 119.914 -0.189 0.000 2.380 96 V HA 0.194 4.314 4.120 0.000 0.000 0.268 96 V C 0.602 176.712 176.094 0.025 0.000 1.008 96 V CA -0.103 62.169 62.300 -0.047 0.000 0.823 96 V CB 0.091 31.919 31.823 0.008 0.000 1.053 96 V HN 0.942 nan 8.190 nan 0.000 0.446 97 T N 1.303 115.892 114.554 0.058 0.000 2.915 97 T HA -0.031 4.319 4.350 0.000 0.000 0.269 97 T C 0.679 175.430 174.700 0.086 0.000 1.071 97 T CA 1.176 63.356 62.100 0.134 0.000 1.132 97 T CB 0.100 69.055 68.868 0.145 0.000 0.878 97 T HN 0.682 nan 8.240 nan 0.000 0.479 98 E N 0.840 121.074 120.200 0.056 0.000 2.216 98 E HA 0.579 4.929 4.350 0.000 0.000 0.279 98 E C -0.194 176.434 176.600 0.047 0.000 0.997 98 E CA -0.689 55.736 56.400 0.043 0.000 0.817 98 E CB 1.395 31.110 29.700 0.025 0.000 1.096 98 E HN 0.288 nan 8.360 nan 0.000 0.393 99 A N 2.605 125.451 122.820 0.043 0.000 2.366 99 A HA 0.215 4.535 4.320 0.000 0.000 0.250 99 A C 0.380 177.973 177.584 0.016 0.000 1.099 99 A CA -0.301 51.764 52.037 0.047 0.000 0.794 99 A CB 0.397 19.420 19.000 0.037 0.000 1.056 99 A HN 0.605 nan 8.150 nan 0.000 0.499 100 S N 0.000 115.699 115.700 -0.002 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 100 S CB 0.000 63.119 63.200 -0.135 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517