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 3g4s_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.380 114.318 115.700 -0.004 0.000 2.446 2 S HA 0.277 4.747 4.470 -0.000 0.000 0.225 2 S C 0.730 175.327 174.600 -0.004 0.000 1.016 2 S CA 0.977 59.174 58.200 -0.004 0.000 0.943 2 S CB -0.416 62.781 63.200 -0.005 0.000 0.786 2 S HN 0.753 nan 8.310 nan 0.000 0.508 3 S N 0.191 115.888 115.700 -0.004 0.000 2.627 3 S HA 0.593 5.063 4.470 -0.000 0.000 0.283 3 S C -0.544 174.055 174.600 -0.001 0.000 1.127 3 S CA -0.875 57.323 58.200 -0.004 0.000 0.863 3 S CB 1.404 64.600 63.200 -0.007 0.000 1.121 3 S HN 0.057 nan 8.310 nan 0.000 0.479 4 N N 0.305 119.006 118.700 0.002 0.000 2.275 4 N HA 0.294 5.034 4.740 -0.000 0.000 0.236 4 N C 0.477 175.997 175.510 0.017 0.000 1.154 4 N CA 0.057 53.112 53.050 0.008 0.000 0.866 4 N CB 0.536 39.028 38.487 0.008 0.000 1.093 4 N HN 0.869 nan 8.380 nan 0.000 0.515 5 G N 0.647 109.451 108.800 0.006 0.000 2.634 5 G HA2 0.186 4.146 3.960 -0.000 0.000 0.255 5 G HA3 0.186 4.146 3.960 -0.000 0.000 0.255 5 G C -1.312 173.586 174.900 -0.004 0.000 1.205 5 G CA -0.685 44.416 45.100 0.001 0.000 0.884 5 G HN 0.062 nan 8.290 nan 0.000 0.549 6 P HA -0.013 nan 4.420 nan 0.000 0.217 6 P C 1.208 178.358 177.300 -0.250 0.000 1.150 6 P CA 0.809 63.795 63.100 -0.191 0.000 0.832 6 P CB 0.130 31.686 31.700 -0.241 0.000 0.787 7 L N -0.630 120.499 121.223 -0.157 0.000 2.888 7 L HA 0.183 4.523 4.340 -0.000 0.000 0.237 7 L C 0.829 177.649 176.870 -0.083 0.000 1.288 7 L CA -0.212 54.549 54.840 -0.132 0.000 1.110 7 L CB -0.581 41.411 42.059 -0.112 0.000 1.441 7 L HN 0.014 nan 8.230 nan 0.000 0.474 8 E N 1.620 121.779 120.200 -0.067 0.000 2.229 8 E HA 0.204 4.554 4.350 -0.000 0.000 0.283 8 E C 0.797 177.376 176.600 -0.035 0.000 1.030 8 E CA 0.267 56.644 56.400 -0.039 0.000 0.836 8 E CB 1.404 31.092 29.700 -0.021 0.000 1.068 8 E HN 0.435 nan 8.360 nan 0.000 0.401 9 G N 3.982 112.764 108.800 -0.029 0.000 2.273 9 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 9 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 9 G C 0.429 175.311 174.900 -0.030 0.000 1.047 9 G CA 0.852 45.938 45.100 -0.024 0.000 0.869 9 G HN 0.607 nan 8.290 nan 0.000 0.502 10 T N -3.331 111.198 114.554 -0.041 0.000 3.355 10 T HA 0.459 4.809 4.350 -0.000 0.000 0.276 10 T C 1.353 176.027 174.700 -0.042 0.000 1.003 10 T CA 0.402 62.474 62.100 -0.048 0.000 0.943 10 T CB 0.676 69.497 68.868 -0.079 0.000 1.158 10 T HN 0.455 nan 8.240 nan 0.000 0.513 11 R N 1.040 121.522 120.500 -0.030 0.000 2.062 11 R HA 0.080 4.420 4.340 -0.000 0.000 0.229 11 R C 2.423 178.710 176.300 -0.021 0.000 1.128 11 R CA 1.675 57.760 56.100 -0.025 0.000 0.960 11 R CB -0.901 29.387 30.300 -0.019 0.000 0.855 11 R HN 0.488 nan 8.270 nan 0.000 0.432 12 G N 1.757 110.547 108.800 -0.017 0.000 2.402 12 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 12 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 12 G C 1.356 176.250 174.900 -0.011 0.000 1.162 12 G CA 1.015 46.108 45.100 -0.012 0.000 0.777 12 G HN 0.502 nan 8.290 nan 0.000 0.539 13 K N -0.127 120.264 120.400 -0.015 0.000 2.296 13 K HA 0.211 4.531 4.320 -0.000 0.000 0.200 13 K C 1.008 177.594 176.600 -0.024 0.000 1.048 13 K CA 0.444 56.723 56.287 -0.012 0.000 0.966 13 K CB -0.102 32.394 32.500 -0.007 0.000 0.754 13 K HN 0.275 nan 8.250 nan 0.000 0.466 14 L N 1.917 123.118 121.223 -0.037 0.000 2.959 14 L HA 0.382 4.722 4.340 -0.000 0.000 0.236 14 L C -0.736 176.115 176.870 -0.031 0.000 1.296 14 L CA -0.499 54.313 54.840 -0.047 0.000 1.047 14 L CB 0.230 42.244 42.059 -0.076 0.000 1.395 14 L HN 0.189 nan 8.230 nan 0.000 0.492 15 K N 0.974 121.363 120.400 -0.018 0.000 2.600 15 K HA 0.289 4.609 4.320 -0.000 0.000 0.262 15 K C -1.421 175.176 176.600 -0.005 0.000 0.935 15 K CA -0.592 55.688 56.287 -0.012 0.000 0.866 15 K CB 2.064 34.556 32.500 -0.013 0.000 1.354 15 K HN 0.165 nan 8.250 nan 0.000 0.419 16 N N 1.611 120.309 118.700 -0.002 0.000 2.476 16 N HA 0.275 5.015 4.740 -0.000 0.000 0.275 16 N C -1.221 174.289 175.510 -0.000 0.000 1.190 16 N CA -0.747 52.304 53.050 0.001 0.000 0.977 16 N CB 0.924 39.413 38.487 0.003 0.000 1.200 16 N HN 0.249 nan 8.380 nan 0.000 0.515 17 K N 1.567 121.968 120.400 0.001 0.000 2.298 17 K HA 0.140 4.460 4.320 -0.000 0.000 0.280 17 K C -1.689 174.911 176.600 0.000 0.000 1.032 17 K CA -1.395 54.892 56.287 0.000 0.000 0.958 17 K CB 0.575 33.076 32.500 0.001 0.000 0.978 17 K HN 0.317 nan 8.250 nan 0.000 0.472 18 P HA -0.293 nan 4.420 nan 0.000 0.221 18 P C 0.430 177.731 177.300 0.000 0.000 1.153 18 P CA 1.526 64.626 63.100 -0.000 0.000 0.858 18 P CB 0.224 31.923 31.700 -0.001 0.000 0.783 19 R N -1.193 119.307 120.500 0.001 0.000 2.153 19 R HA -0.028 4.312 4.340 -0.000 0.000 0.218 19 R C 0.702 177.004 176.300 0.002 0.000 1.072 19 R CA 1.132 57.233 56.100 0.001 0.000 0.990 19 R CB -0.387 29.914 30.300 0.002 0.000 0.889 19 R HN 0.278 nan 8.270 nan 0.000 0.452 20 D N 0.171 120.572 120.400 0.003 0.000 2.395 20 D HA 0.052 4.692 4.640 -0.000 0.000 0.226 20 D C 0.420 176.722 176.300 0.003 0.000 1.146 20 D CA -0.026 53.976 54.000 0.003 0.000 0.830 20 D CB 0.393 41.196 40.800 0.005 0.000 0.958 20 D HN -0.039 nan 8.370 nan 0.000 0.501 21 R N 0.351 120.852 120.500 0.002 0.000 2.697 21 R HA 0.478 4.818 4.340 -0.000 0.000 0.262 21 R C 0.993 177.293 176.300 0.001 0.000 1.255 21 R CA 0.575 56.676 56.100 0.001 0.000 1.136 21 R CB 0.160 30.460 30.300 0.000 0.000 1.169 21 R HN 0.262 nan 8.270 nan 0.000 0.594 22 G N -0.023 108.778 108.800 0.001 0.000 2.598 22 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 22 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 22 G C -0.725 174.176 174.900 0.001 0.000 1.302 22 G CA -0.083 45.018 45.100 0.001 0.000 0.903 22 G HN 0.597 nan 8.290 nan 0.000 0.575 23 T N 1.053 115.607 114.554 0.001 0.000 2.897 23 T HA 0.567 4.917 4.350 -0.000 0.000 0.294 23 T C 0.699 175.399 174.700 -0.001 0.000 1.004 23 T CA 0.490 62.590 62.100 0.000 0.000 1.106 23 T CB 1.279 70.147 68.868 0.001 0.000 0.949 23 T HN 0.774 nan 8.240 nan 0.000 0.520 24 S N 2.930 118.627 115.700 -0.005 0.000 2.610 24 S HA 0.396 4.866 4.470 -0.000 0.000 0.273 24 S C -2.124 172.472 174.600 -0.006 0.000 1.274 24 S CA -1.081 57.115 58.200 -0.008 0.000 1.023 24 S CB 0.468 63.657 63.200 -0.019 0.000 0.962 24 S HN 0.486 nan 8.310 nan 0.000 0.523 25 P HA 0.210 nan 4.420 nan 0.000 0.267 25 P C -2.061 175.239 177.300 -0.001 0.000 1.209 25 P CA -0.949 62.150 63.100 -0.001 0.000 0.763 25 P CB 0.140 31.840 31.700 0.001 0.000 0.816 26 P HA -0.152 nan 4.420 nan 0.000 0.226 26 P C 1.466 178.769 177.300 0.005 0.000 1.153 26 P CA 0.711 63.813 63.100 0.004 0.000 0.777 26 P CB 0.202 31.904 31.700 0.004 0.000 0.794 27 Q N 1.237 121.038 119.800 0.001 0.000 2.061 27 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 27 Q C 2.213 178.212 176.000 -0.002 0.000 0.984 27 Q CA 1.925 57.725 55.803 -0.004 0.000 0.846 27 Q CB -0.533 28.201 28.738 -0.007 0.000 0.902 27 Q HN 0.281 nan 8.270 nan 0.000 0.421 28 R N -1.016 119.490 120.500 0.010 0.000 2.153 28 R HA 0.182 4.522 4.340 -0.000 0.000 0.218 28 R C 1.947 178.283 176.300 0.060 0.000 1.072 28 R CA 1.006 57.126 56.100 0.033 0.000 0.990 28 R CB -0.476 29.851 30.300 0.044 0.000 0.889 28 R HN 0.176 nan 8.270 nan 0.000 0.452 29 A N 1.213 124.056 122.820 0.038 0.000 2.119 29 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 29 A C 1.688 179.318 177.584 0.077 0.000 1.153 29 A CA 0.770 52.836 52.037 0.048 0.000 0.692 29 A CB 0.224 19.232 19.000 0.014 0.000 0.799 29 A HN 0.186 nan 8.150 nan 0.000 0.458 30 V N -0.284 119.665 119.914 0.058 0.000 3.380 30 V HA 0.111 4.231 4.120 -0.000 0.000 0.307 30 V C 0.323 176.445 176.094 0.046 0.000 1.434 30 V CA -0.185 62.150 62.300 0.057 0.000 1.075 30 V CB -0.257 31.583 31.823 0.027 0.000 0.954 30 V HN 0.429 nan 8.190 nan 0.000 0.444 31 E N 2.344 122.560 120.200 0.027 0.000 2.452 31 E HA 0.029 4.379 4.350 -0.000 0.000 0.261 31 E C 0.102 176.626 176.600 -0.126 0.000 0.987 31 E CA 0.485 56.809 56.400 -0.125 0.000 0.926 31 E CB 0.333 29.882 29.700 -0.252 0.000 0.934 31 E HN 0.333 nan 8.360 nan 0.000 0.452 32 E N 3.822 123.881 120.200 -0.234 0.000 2.109 32 E HA 0.219 4.569 4.350 -0.000 0.000 0.278 32 E C -0.716 175.701 176.600 -0.306 0.000 0.954 32 E CA -0.350 56.006 56.400 -0.074 0.000 0.779 32 E CB 0.596 30.295 29.700 -0.002 0.000 1.093 32 E HN 0.342 nan 8.360 nan 0.000 0.401 33 F N 1.165 121.115 119.950 -0.001 0.000 2.483 33 F HA 0.304 4.831 4.527 -0.000 0.000 0.329 33 F C 1.116 176.922 175.800 0.010 0.000 1.064 33 F CA -0.681 57.222 58.000 -0.161 0.000 0.986 33 F CB 1.284 39.950 39.000 -0.557 0.000 1.218 33 F HN 0.184 nan 8.300 nan 0.000 0.484 34 D N -0.106 120.403 120.400 0.182 0.000 2.487 34 D HA 0.204 4.844 4.640 -0.000 0.000 0.262 34 D C -1.175 175.197 176.300 0.120 0.000 1.130 34 D CA -0.403 53.679 54.000 0.136 0.000 1.038 34 D CB 0.986 41.830 40.800 0.074 0.000 1.142 34 D HN 0.351 nan 8.370 nan 0.000 0.575 35 D N -0.925 119.530 120.400 0.092 0.000 2.350 35 D HA 0.403 5.043 4.640 -0.000 0.000 0.249 35 D C 1.341 177.660 176.300 0.031 0.000 1.119 35 D CA 0.245 54.283 54.000 0.064 0.000 0.886 35 D CB 1.105 41.936 40.800 0.053 0.000 1.195 35 D HN 0.645 nan 8.370 nan 0.000 0.437 36 G N 1.744 110.550 108.800 0.009 0.000 2.195 36 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 36 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 36 G C 0.308 175.195 174.900 -0.021 0.000 0.984 36 G CA -0.265 44.830 45.100 -0.009 0.000 0.633 36 G HN 0.518 nan 8.290 nan 0.000 0.525 37 E N 0.985 121.176 120.200 -0.016 0.000 2.383 37 E HA 0.312 4.662 4.350 -0.000 0.000 0.264 37 E C 0.097 176.643 176.600 -0.089 0.000 1.050 37 E CA -0.086 56.300 56.400 -0.023 0.000 0.896 37 E CB 0.511 30.237 29.700 0.043 0.000 0.982 37 E HN 0.104 nan 8.360 nan 0.000 0.424 38 K N 1.985 122.327 120.400 -0.096 0.000 2.201 38 K HA 0.309 4.629 4.320 -0.000 0.000 0.278 38 K C -0.225 176.237 176.600 -0.230 0.000 1.027 38 K CA -0.394 55.795 56.287 -0.162 0.000 0.909 38 K CB 1.326 33.737 32.500 -0.148 0.000 1.062 38 K HN 0.332 nan 8.250 nan 0.000 0.465 39 V N -0.413 119.315 119.914 -0.311 0.000 3.102 39 V HA 0.495 4.615 4.120 -0.000 0.000 0.312 39 V C -0.707 175.194 176.094 -0.322 0.000 1.135 39 V CA -1.099 60.983 62.300 -0.363 0.000 1.022 39 V CB 1.788 33.305 31.823 -0.511 0.000 1.056 39 V HN 0.780 nan 8.190 nan 0.000 0.436 40 H N 1.375 120.379 119.070 -0.110 0.000 2.466 40 H HA 0.679 5.235 4.556 0.000 0.000 0.338 40 H C -1.145 174.163 175.328 -0.034 0.000 1.091 40 H CA -0.622 55.395 56.048 -0.052 0.000 1.207 40 H CB 1.897 31.659 29.762 0.000 0.000 1.466 40 H HN 0.531 nan 8.280 nan 0.000 0.493 41 L N 4.239 125.530 121.223 0.114 0.000 2.259 41 L HA 0.270 4.610 4.340 -0.000 0.000 0.288 41 L C -0.366 176.720 176.870 0.359 0.000 1.051 41 L CA -0.102 54.794 54.840 0.095 0.000 0.824 41 L CB 0.316 42.188 42.059 -0.313 0.000 1.206 41 L HN 0.430 nan 8.230 nan 0.000 0.429 42 K N 3.864 124.533 120.400 0.448 0.000 2.507 42 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 42 K C -1.032 175.774 176.600 0.343 0.000 0.943 42 K CA -0.323 56.175 56.287 0.352 0.000 0.794 42 K CB 1.105 33.717 32.500 0.188 0.000 1.188 42 K HN 0.363 nan 8.250 nan 0.000 0.428 43 I N 2.855 123.518 120.570 0.155 0.000 2.496 43 I HA 0.103 4.273 4.170 -0.000 0.000 0.285 43 I C 0.015 176.249 176.117 0.195 0.000 1.080 43 I CA -0.199 61.141 61.300 0.068 0.000 1.404 43 I CB 0.864 38.650 38.000 -0.356 0.000 1.403 43 I HN 0.606 nan 8.210 nan 0.000 0.539 44 D N 8.721 129.345 120.400 0.372 0.000 2.313 44 D HA 0.216 4.856 4.640 -0.000 0.000 0.239 44 D C -1.768 174.606 176.300 0.125 0.000 1.142 44 D CA -2.201 51.870 54.000 0.118 0.000 0.847 44 D CB 1.751 42.504 40.800 -0.079 0.000 1.082 44 D HN 0.173 nan 8.370 nan 0.000 0.480 45 P HA -0.069 nan 4.420 nan 0.000 0.220 45 P C 0.998 178.314 177.300 0.027 0.000 1.148 45 P CA 0.782 63.897 63.100 0.026 0.000 0.803 45 P CB 0.434 32.138 31.700 0.006 0.000 0.782 46 S N -1.122 114.593 115.700 0.025 0.000 2.371 46 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 46 S C 0.970 175.586 174.600 0.026 0.000 1.029 46 S CA 0.597 58.807 58.200 0.016 0.000 0.978 46 S CB -0.569 62.633 63.200 0.004 0.000 0.833 46 S HN -0.057 nan 8.310 nan 0.000 0.466 47 V N 3.942 123.881 119.914 0.042 0.000 2.432 47 V HA 0.178 4.298 4.120 -0.000 0.000 0.271 47 V C -1.699 174.486 176.094 0.152 0.000 1.046 47 V CA -1.189 61.152 62.300 0.069 0.000 0.945 47 V CB 1.055 32.856 31.823 -0.037 0.000 0.992 47 V HN 0.215 nan 8.190 nan 0.000 0.471 48 P HA 0.088 nan 4.420 nan 0.000 0.214 48 P C 0.172 177.506 177.300 0.057 0.000 1.144 48 P CA 0.198 63.331 63.100 0.056 0.000 0.884 48 P CB 0.320 32.035 31.700 0.025 0.000 0.784 49 N N 0.281 119.032 118.700 0.084 0.000 2.530 49 N HA 0.341 5.081 4.740 -0.000 0.000 0.273 49 N C 1.127 176.721 175.510 0.140 0.000 1.173 49 N CA 1.090 54.186 53.050 0.077 0.000 0.967 49 N CB -0.058 38.466 38.487 0.060 0.000 1.109 49 N HN 0.213 nan 8.380 nan 0.000 0.453 50 G N 0.834 109.686 108.800 0.088 0.000 2.165 50 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.226 50 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.226 50 G C 0.268 175.203 174.900 0.059 0.000 1.035 50 G CA -0.218 44.962 45.100 0.132 0.000 0.744 50 G HN 0.545 nan 8.290 nan 0.000 0.501 51 R N -1.161 119.245 120.500 -0.157 0.000 2.531 51 R HA 0.795 5.135 4.340 -0.000 0.000 0.260 51 R C 0.799 177.048 176.300 -0.085 0.000 1.144 51 R CA 0.082 55.921 56.100 -0.436 0.000 1.171 51 R CB 0.371 30.358 30.300 -0.521 0.000 1.199 51 R HN 0.435 nan 8.270 nan 0.000 0.594 52 F N -2.855 117.049 119.950 -0.076 0.000 2.782 52 F HA 0.399 4.926 4.527 -0.000 0.000 0.366 52 F C 0.015 175.854 175.800 0.065 0.000 1.171 52 F CA -1.257 56.793 58.000 0.083 0.000 1.064 52 F CB 0.261 39.381 39.000 0.200 0.000 1.449 52 F HN 0.222 nan 8.300 nan 0.000 0.520 53 H N 1.747 121.035 119.070 0.363 0.000 2.690 53 H HA 0.247 4.803 4.556 -0.000 0.000 0.314 53 H C -2.009 173.285 175.328 -0.056 0.000 1.069 53 H CA -1.692 54.349 56.048 -0.011 0.000 1.436 53 H CB 1.789 31.406 29.762 -0.242 0.000 1.462 53 H HN 0.236 nan 8.280 nan 0.000 0.511 54 P HA -0.167 nan 4.420 nan 0.000 0.219 54 P C 1.396 178.689 177.300 -0.012 0.000 1.144 54 P CA 1.222 64.226 63.100 -0.158 0.000 0.806 54 P CB -0.020 31.528 31.700 -0.254 0.000 0.771 55 R N -1.306 119.178 120.500 -0.026 0.000 2.285 55 R HA -0.043 4.297 4.340 -0.000 0.000 0.213 55 R C 0.777 177.037 176.300 -0.066 0.000 1.068 55 R CA 0.865 56.899 56.100 -0.110 0.000 1.004 55 R CB -0.317 29.832 30.300 -0.252 0.000 0.873 55 R HN 0.153 nan 8.270 nan 0.000 0.467 56 F N -0.070 120.048 119.950 0.281 0.000 2.695 56 F HA 0.231 4.758 4.527 0.000 0.000 0.303 56 F C -0.012 175.924 175.800 0.227 0.000 1.091 56 F CA -1.116 56.993 58.000 0.182 0.000 1.300 56 F CB -0.140 38.886 39.000 0.043 0.000 1.071 56 F HN -0.218 nan 8.300 nan 0.000 0.578 57 D N 0.463 121.145 120.400 0.470 0.000 2.412 57 D HA 0.386 5.026 4.640 -0.000 0.000 0.257 57 D C 1.295 177.724 176.300 0.214 0.000 1.217 57 D CA 1.460 55.687 54.000 0.379 0.000 0.897 57 D CB 0.482 41.418 40.800 0.225 0.000 1.132 57 D HN 0.444 nan 8.370 nan 0.000 0.493 58 G N 2.410 111.316 108.800 0.178 0.000 2.184 58 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 58 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 58 G C 0.342 175.300 174.900 0.096 0.000 0.995 58 G CA -0.504 44.656 45.100 0.100 0.000 0.651 58 G HN 0.456 nan 8.290 nan 0.000 0.511 59 Q N 0.715 120.570 119.800 0.092 0.000 2.354 59 Q HA 0.529 4.869 4.340 -0.000 0.000 0.244 59 Q C -0.291 175.741 176.000 0.053 0.000 0.969 59 Q CA 0.555 56.382 55.803 0.040 0.000 0.885 59 Q CB 1.148 29.861 28.738 -0.042 0.000 1.241 59 Q HN 0.235 nan 8.270 nan 0.000 0.461 60 T N 1.585 116.154 114.554 0.025 0.000 2.912 60 T HA 0.509 4.859 4.350 -0.000 0.000 0.326 60 T C 0.116 174.752 174.700 -0.106 0.000 1.080 60 T CA -0.596 61.493 62.100 -0.020 0.000 1.000 60 T CB 1.066 69.939 68.868 0.010 0.000 1.008 60 T HN 0.641 nan 8.240 nan 0.000 0.473 61 G N 1.632 110.335 108.800 -0.162 0.000 2.583 61 G HA2 0.687 4.647 3.960 -0.000 0.000 0.280 61 G HA3 0.687 4.647 3.960 -0.000 0.000 0.280 61 G C -0.810 173.990 174.900 -0.167 0.000 1.376 61 G CA -0.636 44.360 45.100 -0.173 0.000 1.043 61 G HN 0.542 nan 8.290 nan 0.000 0.538 62 T N -0.023 114.441 114.554 -0.150 0.000 2.937 62 T HA 0.406 4.756 4.350 -0.000 0.000 0.297 62 T C -0.333 174.300 174.700 -0.113 0.000 0.991 62 T CA -0.326 61.700 62.100 -0.123 0.000 0.990 62 T CB 1.693 70.508 68.868 -0.088 0.000 0.991 62 T HN 0.367 nan 8.240 nan 0.000 0.440 63 V N 3.558 123.405 119.914 -0.113 0.000 2.521 63 V HA 0.187 4.307 4.120 -0.000 0.000 0.286 63 V C 0.851 176.938 176.094 -0.011 0.000 1.034 63 V CA 0.096 62.356 62.300 -0.066 0.000 1.045 63 V CB 0.636 32.413 31.823 -0.075 0.000 0.974 63 V HN 0.855 nan 8.190 nan 0.000 0.480 64 E N 3.154 123.360 120.200 0.011 0.000 2.789 64 E HA 0.413 4.763 4.350 -0.000 0.000 0.208 64 E C 0.547 177.169 176.600 0.036 0.000 0.988 64 E CA 0.504 56.912 56.400 0.014 0.000 1.092 64 E CB 1.082 30.776 29.700 -0.010 0.000 1.066 64 E HN 1.011 nan 8.360 nan 0.000 0.465 65 G N 1.694 110.542 108.800 0.079 0.000 2.381 65 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.672 65 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.672 65 G C -1.065 173.884 174.900 0.083 0.000 1.324 65 G CA -0.639 44.507 45.100 0.077 0.000 0.975 65 G HN 0.103 nan 8.290 nan 0.000 0.593 66 K N -1.167 119.241 120.400 0.012 0.000 2.395 66 K HA 0.820 5.140 4.320 -0.000 0.000 0.247 66 K C -0.458 176.094 176.600 -0.079 0.000 0.973 66 K CA -0.998 55.233 56.287 -0.093 0.000 0.828 66 K CB 2.426 34.744 32.500 -0.303 0.000 1.272 66 K HN 0.546 nan 8.250 nan 0.000 0.439 67 Q N 0.890 120.631 119.800 -0.098 0.000 2.700 67 Q HA 0.300 4.640 4.340 -0.000 0.000 0.249 67 Q C 0.035 175.992 176.000 -0.070 0.000 1.033 67 Q CA 0.457 56.225 55.803 -0.059 0.000 0.804 67 Q CB 0.631 29.352 28.738 -0.028 0.000 1.164 67 Q HN 1.033 nan 8.270 nan 0.000 0.500 68 G N 2.756 111.513 108.800 -0.072 0.000 4.269 68 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.290 68 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.290 68 G C 0.426 175.266 174.900 -0.099 0.000 1.570 68 G CA 0.394 45.456 45.100 -0.063 0.000 1.072 68 G HN 0.571 nan 8.290 nan 0.000 0.681 69 D N 1.380 121.714 120.400 -0.109 0.000 2.489 69 D HA 0.541 5.181 4.640 -0.000 0.000 0.231 69 D C 1.321 177.480 176.300 -0.234 0.000 1.114 69 D CA 0.924 54.840 54.000 -0.140 0.000 0.842 69 D CB 0.622 41.392 40.800 -0.050 0.000 1.133 69 D HN 0.809 nan 8.370 nan 0.000 0.506 70 A N 0.096 122.811 122.820 -0.175 0.000 2.287 70 A HA 0.505 4.825 4.320 -0.000 0.000 0.273 70 A C -0.766 176.638 177.584 -0.299 0.000 1.091 70 A CA -0.142 51.820 52.037 -0.125 0.000 0.817 70 A CB 0.309 19.312 19.000 0.004 0.000 1.069 70 A HN 0.019 nan 8.150 nan 0.000 0.492 71 Y N 0.074 120.407 120.300 0.054 0.000 2.457 71 Y HA 0.412 4.962 4.550 -0.000 0.000 0.333 71 Y C 0.486 176.379 175.900 -0.011 0.000 1.119 71 Y CA -0.259 57.851 58.100 0.016 0.000 1.143 71 Y CB 1.768 40.215 38.460 -0.022 0.000 1.230 71 Y HN 0.489 nan 8.280 nan 0.000 0.469 72 K N 2.566 123.046 120.400 0.133 0.000 2.334 72 K HA 0.505 4.825 4.320 -0.000 0.000 0.265 72 K C -1.414 175.195 176.600 0.015 0.000 1.039 72 K CA -0.518 55.797 56.287 0.046 0.000 0.920 72 K CB 1.398 33.912 32.500 0.022 0.000 1.160 72 K HN 0.314 nan 8.250 nan 0.000 0.451 73 V N 2.736 122.621 119.914 -0.048 0.000 2.435 73 V HA 0.151 4.271 4.120 -0.000 0.000 0.290 73 V C -0.519 175.486 176.094 -0.149 0.000 1.030 73 V CA -0.834 61.395 62.300 -0.118 0.000 0.881 73 V CB 1.741 33.453 31.823 -0.185 0.000 0.983 73 V HN 0.662 nan 8.190 nan 0.000 0.445 74 D N 4.349 124.668 120.400 -0.136 0.000 2.359 74 D HA 0.581 5.221 4.640 -0.000 0.000 0.230 74 D C -0.121 176.082 176.300 -0.162 0.000 1.118 74 D CA -0.107 53.811 54.000 -0.137 0.000 0.844 74 D CB 1.079 41.822 40.800 -0.094 0.000 1.059 74 D HN 0.602 nan 8.370 nan 0.000 0.493 75 I N -1.063 119.385 120.570 -0.204 0.000 3.133 75 I HA 0.687 4.857 4.170 -0.000 0.000 0.311 75 I C -0.975 175.047 176.117 -0.158 0.000 1.072 75 I CA -1.167 60.011 61.300 -0.203 0.000 1.015 75 I CB 1.832 39.651 38.000 -0.302 0.000 1.233 75 I HN -0.018 nan 8.210 nan 0.000 0.473 76 V N 1.981 121.826 119.914 -0.116 0.000 2.289 76 V HA 0.276 4.396 4.120 -0.000 0.000 0.272 76 V C -0.683 175.382 176.094 -0.048 0.000 1.026 76 V CA -0.294 61.962 62.300 -0.074 0.000 0.807 76 V CB 0.475 32.269 31.823 -0.048 0.000 1.044 76 V HN 0.724 nan 8.190 nan 0.000 0.443 77 D N 3.688 124.063 120.400 -0.042 0.000 2.416 77 D HA 0.413 5.053 4.640 -0.000 0.000 0.240 77 D C 1.270 177.589 176.300 0.032 0.000 1.250 77 D CA 1.802 55.820 54.000 0.030 0.000 0.967 77 D CB 0.679 41.535 40.800 0.095 0.000 1.059 77 D HN 0.784 nan 8.370 nan 0.000 0.512 78 G N 3.480 112.297 108.800 0.028 0.000 5.452 78 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.310 78 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.310 78 G C 0.922 175.827 174.900 0.007 0.000 1.392 78 G CA 0.481 45.593 45.100 0.021 0.000 0.942 78 G HN 0.859 nan 8.290 nan 0.000 0.776 79 G N -0.046 108.756 108.800 0.003 0.000 3.102 79 G HA2 0.439 4.399 3.960 -0.000 0.000 0.204 79 G HA3 0.439 4.399 3.960 -0.000 0.000 0.204 79 G C 0.337 175.231 174.900 -0.010 0.000 1.155 79 G CA 1.082 46.180 45.100 -0.004 0.000 0.931 79 G HN 0.660 nan 8.290 nan 0.000 0.691 80 K N 1.742 122.138 120.400 -0.007 0.000 2.201 80 K HA 0.342 4.662 4.320 -0.000 0.000 0.278 80 K C -0.411 176.169 176.600 -0.033 0.000 1.027 80 K CA -0.265 56.014 56.287 -0.013 0.000 0.909 80 K CB 0.878 33.377 32.500 -0.001 0.000 1.062 80 K HN 0.180 nan 8.250 nan 0.000 0.465 81 E N 3.162 123.338 120.200 -0.041 0.000 2.354 81 E HA 0.125 4.475 4.350 -0.000 0.000 0.269 81 E C -0.849 175.703 176.600 -0.080 0.000 1.036 81 E CA 0.077 56.439 56.400 -0.064 0.000 0.876 81 E CB 1.161 30.830 29.700 -0.052 0.000 1.009 81 E HN 0.292 nan 8.360 nan 0.000 0.416 82 K N 0.987 121.309 120.400 -0.129 0.000 2.501 82 K HA 0.289 4.609 4.320 -0.000 0.000 0.252 82 K C -1.414 175.080 176.600 -0.177 0.000 0.934 82 K CA -0.558 55.634 56.287 -0.158 0.000 0.797 82 K CB 2.218 34.568 32.500 -0.249 0.000 1.270 82 K HN 0.323 nan 8.250 nan 0.000 0.431 83 T N 3.053 117.533 114.554 -0.124 0.000 3.029 83 T HA 0.385 4.735 4.350 -0.000 0.000 0.346 83 T C 0.198 174.843 174.700 -0.091 0.000 1.211 83 T CA -0.531 61.508 62.100 -0.102 0.000 1.009 83 T CB -0.378 68.456 68.868 -0.056 0.000 1.084 83 T HN 0.323 nan 8.240 nan 0.000 0.536 84 I N 3.821 124.305 120.570 -0.144 0.000 2.416 84 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 84 I C 0.220 176.327 176.117 -0.017 0.000 1.051 84 I CA -0.651 60.588 61.300 -0.101 0.000 1.375 84 I CB 0.586 38.438 38.000 -0.247 0.000 1.407 84 I HN 0.344 nan 8.210 nan 0.000 0.516 85 I N 7.912 128.514 120.570 0.054 0.000 2.322 85 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 85 I C -0.026 176.179 176.117 0.147 0.000 1.060 85 I CA -0.058 61.291 61.300 0.082 0.000 1.309 85 I CB 0.715 38.759 38.000 0.073 0.000 1.415 85 I HN 0.252 nan 8.210 nan 0.000 0.492 86 V N 6.865 126.880 119.914 0.168 0.000 2.808 86 V HA 0.566 4.686 4.120 -0.000 0.000 0.308 86 V C 0.134 176.403 176.094 0.292 0.000 1.099 86 V CA -0.357 62.102 62.300 0.265 0.000 0.920 86 V CB 2.529 34.525 31.823 0.288 0.000 1.014 86 V HN 0.903 nan 8.190 nan 0.000 0.425 87 T N 3.673 118.425 114.554 0.330 0.000 2.882 87 T HA 0.575 4.925 4.350 -0.000 0.000 0.287 87 T C 1.410 176.332 174.700 0.370 0.000 1.014 87 T CA 0.118 62.411 62.100 0.322 0.000 1.049 87 T CB 1.539 70.566 68.868 0.265 0.000 1.001 87 T HN 1.419 nan 8.240 nan 0.000 0.525 88 A N 1.405 124.470 122.820 0.408 0.000 1.986 88 A HA 0.049 4.369 4.320 -0.000 0.000 0.220 88 A C 2.589 180.316 177.584 0.238 0.000 1.171 88 A CA 1.891 54.176 52.037 0.415 0.000 0.640 88 A CB -1.521 17.770 19.000 0.485 0.000 0.811 88 A HN 1.254 nan 8.150 nan 0.000 0.451 89 A N -1.365 121.514 122.820 0.099 0.000 2.024 89 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 89 A C 1.650 179.086 177.584 -0.247 0.000 1.164 89 A CA 1.439 53.401 52.037 -0.125 0.000 0.643 89 A CB -0.671 18.154 19.000 -0.293 0.000 0.806 89 A HN 0.700 nan 8.150 nan 0.000 0.451 90 H N -1.531 117.644 119.070 0.174 0.000 2.487 90 H HA 0.470 5.026 4.556 -0.000 0.000 0.290 90 H C -0.483 174.990 175.328 0.241 0.000 1.081 90 H CA -0.045 56.129 56.048 0.210 0.000 1.116 90 H CB -0.043 29.864 29.762 0.242 0.000 1.560 90 H HN 0.299 nan 8.280 nan 0.000 0.548 91 L N 0.950 122.297 121.223 0.206 0.000 2.354 91 L HA 0.562 4.902 4.340 -0.000 0.000 0.264 91 L C -0.098 176.848 176.870 0.127 0.000 1.008 91 L CA -1.005 53.873 54.840 0.064 0.000 0.819 91 L CB 2.224 44.142 42.059 -0.235 0.000 1.339 91 L HN -0.109 nan 8.230 nan 0.000 0.420 92 R N 1.478 122.036 120.500 0.098 0.000 2.564 92 R HA 0.346 4.686 4.340 -0.000 0.000 0.284 92 R C -0.940 175.455 176.300 0.158 0.000 1.031 92 R CA -0.877 55.338 56.100 0.191 0.000 0.904 92 R CB 2.320 32.740 30.300 0.201 0.000 1.199 92 R HN 0.572 nan 8.270 nan 0.000 0.443 93 R N 1.783 122.434 120.500 0.251 0.000 2.489 93 R HA 0.022 4.362 4.340 -0.000 0.000 0.287 93 R C -0.061 176.276 176.300 0.061 0.000 1.053 93 R CA 0.249 56.466 56.100 0.196 0.000 1.036 93 R CB 0.729 31.155 30.300 0.210 0.000 0.966 93 R HN 0.503 nan 8.270 nan 0.000 0.432 94 Q N 3.023 122.776 119.800 -0.079 0.000 2.340 94 Q HA 0.054 4.394 4.340 -0.000 0.000 0.249 94 Q C -0.636 175.353 176.000 -0.017 0.000 0.957 94 Q CA -0.059 55.657 55.803 -0.144 0.000 0.882 94 Q CB 0.794 29.338 28.738 -0.323 0.000 1.235 94 Q HN 0.791 nan 8.270 nan 0.000 0.439 95 E N 0.000 120.219 120.200 0.032 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.423 56.400 0.038 0.000 0.976 95 E CB 0.000 29.708 29.700 0.013 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440