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 2wrq_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.550 174.600 -0.083 0.000 1.055 4 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 4 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 5 L N 4.216 125.363 121.223 -0.127 0.000 2.806 5 L HA -0.021 4.319 4.340 -0.000 0.000 0.282 5 L C 1.528 178.371 176.870 -0.046 0.000 1.166 5 L CA 1.113 55.893 54.840 -0.099 0.000 0.969 5 L CB 0.344 42.324 42.059 -0.132 0.000 1.304 5 L HN 0.360 nan 8.230 nan 0.000 0.474 6 K N 4.188 124.568 120.400 -0.032 0.000 2.305 6 K HA -0.065 4.255 4.320 -0.000 0.000 0.199 6 K C 0.360 176.956 176.600 -0.006 0.000 1.047 6 K CA 0.694 56.971 56.287 -0.017 0.000 0.976 6 K CB 0.228 32.718 32.500 -0.016 0.000 0.765 6 K HN 0.337 nan 8.250 nan 0.000 0.474 7 K N 0.853 121.252 120.400 -0.002 0.000 3.022 7 K HA 0.402 4.722 4.320 -0.000 0.000 0.178 7 K C -0.762 175.848 176.600 0.017 0.000 1.089 7 K CA 0.163 56.455 56.287 0.007 0.000 0.916 7 K CB 0.807 33.310 32.500 0.005 0.000 1.159 7 K HN 0.496 nan 8.250 nan 0.000 0.592 8 G N -1.078 107.737 108.800 0.025 0.000 2.325 8 G HA2 0.120 4.080 3.960 -0.000 0.000 0.285 8 G HA3 0.120 4.080 3.960 -0.000 0.000 0.285 8 G C -1.823 173.118 174.900 0.068 0.000 1.303 8 G CA -0.636 44.489 45.100 0.042 0.000 0.970 8 G HN 0.069 nan 8.290 nan 0.000 0.490 9 V N 1.002 120.979 119.914 0.104 0.000 2.509 9 V HA 0.362 4.482 4.120 -0.000 0.000 0.289 9 V C 0.877 177.126 176.094 0.258 0.000 1.026 9 V CA -0.039 62.371 62.300 0.182 0.000 0.872 9 V CB 1.031 32.927 31.823 0.123 0.000 1.017 9 V HN 1.522 nan 8.190 nan 0.000 0.436 10 F N 3.296 123.251 119.950 0.009 0.000 2.552 10 F HA -0.038 4.489 4.527 -0.000 0.000 0.292 10 F C 0.924 176.727 175.800 0.005 0.000 1.137 10 F CA 0.235 58.242 58.000 0.012 0.000 1.496 10 F CB -1.133 37.881 39.000 0.022 0.000 1.117 10 F HN 0.300 nan 8.300 nan 0.000 0.617 11 V N 3.826 123.702 119.914 -0.063 0.000 2.568 11 V HA -0.119 4.001 4.120 -0.000 0.000 0.270 11 V C 0.147 176.143 176.094 -0.163 0.000 0.963 11 V CA -0.152 62.028 62.300 -0.200 0.000 1.161 11 V CB -1.333 30.428 31.823 -0.103 0.000 0.969 11 V HN 0.250 nan 8.190 nan 0.000 0.464 12 D N 5.494 125.753 120.400 -0.235 0.000 2.548 12 D HA -0.025 4.615 4.640 -0.000 0.000 0.231 12 D C 1.078 177.239 176.300 -0.231 0.000 1.142 12 D CA 0.435 54.310 54.000 -0.208 0.000 0.866 12 D CB 0.757 41.367 40.800 -0.317 0.000 1.190 12 D HN 0.637 nan 8.370 nan 0.000 0.469 13 D N 0.504 120.832 120.400 -0.119 0.000 2.149 13 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 13 D C 1.609 177.866 176.300 -0.072 0.000 0.972 13 D CA 0.727 54.683 54.000 -0.073 0.000 0.835 13 D CB -0.262 40.536 40.800 -0.003 0.000 0.966 13 D HN 0.668 nan 8.370 nan 0.000 0.476 14 H N 0.413 119.473 119.070 -0.017 0.000 2.565 14 H HA 0.021 4.577 4.556 -0.000 0.000 0.285 14 H C 1.526 176.845 175.328 -0.016 0.000 1.064 14 H CA 0.191 56.231 56.048 -0.013 0.000 1.196 14 H CB -0.075 29.684 29.762 -0.005 0.000 1.332 14 H HN 0.185 nan 8.280 nan 0.000 0.621 15 L N -0.151 120.949 121.223 -0.204 0.000 2.379 15 L HA -0.014 4.326 4.340 -0.000 0.000 0.190 15 L C 2.193 179.002 176.870 -0.103 0.000 1.111 15 L CA 0.196 54.944 54.840 -0.154 0.000 0.820 15 L CB -0.231 41.691 42.059 -0.228 0.000 1.046 15 L HN 0.218 nan 8.230 nan 0.000 0.485 16 L N 0.280 121.438 121.223 -0.109 0.000 2.261 16 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 16 L C 2.121 178.953 176.870 -0.063 0.000 1.114 16 L CA 1.214 56.000 54.840 -0.090 0.000 0.777 16 L CB -0.795 41.219 42.059 -0.076 0.000 0.910 16 L HN 0.292 nan 8.230 nan 0.000 0.440 17 E N 0.190 120.365 120.200 -0.042 0.000 2.510 17 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 17 E C 1.329 177.918 176.600 -0.018 0.000 1.072 17 E CA 0.536 56.926 56.400 -0.016 0.000 0.883 17 E CB 0.217 29.925 29.700 0.014 0.000 0.818 17 E HN 0.231 nan 8.360 nan 0.000 0.548 18 K N -1.747 118.629 120.400 -0.039 0.000 2.598 18 K HA 0.098 4.418 4.320 -0.000 0.000 0.185 18 K C 0.230 176.776 176.600 -0.089 0.000 1.458 18 K CA 0.112 56.371 56.287 -0.046 0.000 1.079 18 K CB 0.333 32.821 32.500 -0.021 0.000 1.253 18 K HN -0.029 nan 8.250 nan 0.000 0.592 19 V N 0.370 120.216 119.914 -0.113 0.000 2.721 19 V HA 0.148 4.268 4.120 -0.000 0.000 0.236 19 V C 1.766 177.745 176.094 -0.192 0.000 1.116 19 V CA 0.582 62.770 62.300 -0.185 0.000 1.148 19 V CB -0.084 31.634 31.823 -0.175 0.000 0.886 19 V HN 0.215 nan 8.190 nan 0.000 0.490 20 L N 0.824 121.974 121.223 -0.122 0.000 2.056 20 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 20 L C 2.723 179.549 176.870 -0.073 0.000 1.078 20 L CA 2.270 57.057 54.840 -0.089 0.000 0.749 20 L CB -0.429 41.596 42.059 -0.056 0.000 0.901 20 L HN 0.616 nan 8.230 nan 0.000 0.433 21 E N -0.251 119.911 120.200 -0.064 0.000 2.110 21 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 21 E C 2.166 178.733 176.600 -0.054 0.000 0.988 21 E CA 0.940 57.312 56.400 -0.046 0.000 0.804 21 E CB -0.377 29.302 29.700 -0.036 0.000 0.745 21 E HN 0.284 nan 8.360 nan 0.000 0.458 22 L N 1.410 122.581 121.223 -0.087 0.000 2.465 22 L HA 0.027 4.367 4.340 -0.000 0.000 0.224 22 L C 1.424 178.237 176.870 -0.094 0.000 1.145 22 L CA 1.421 56.205 54.840 -0.093 0.000 0.834 22 L CB -0.900 41.078 42.059 -0.136 0.000 0.944 22 L HN 0.194 nan 8.230 nan 0.000 0.451 23 N N 0.253 118.888 118.700 -0.108 0.000 2.424 23 N HA 0.036 4.776 4.740 -0.000 0.000 0.178 23 N C 0.624 176.146 175.510 0.019 0.000 1.060 23 N CA 0.587 53.616 53.050 -0.035 0.000 0.901 23 N CB 0.169 38.623 38.487 -0.056 0.000 0.979 23 N HN 0.245 nan 8.380 nan 0.000 0.451 24 A N 0.665 123.482 122.820 -0.005 0.000 2.666 24 A HA 0.413 4.733 4.320 -0.000 0.000 0.312 24 A C 0.224 177.812 177.584 0.008 0.000 1.471 24 A CA -0.201 51.837 52.037 0.003 0.000 1.134 24 A CB -0.413 18.583 19.000 -0.006 0.000 1.129 24 A HN 0.396 nan 8.150 nan 0.000 0.539 25 K N 1.032 121.443 120.400 0.018 0.000 3.384 25 K HA -0.133 4.186 4.320 -0.000 0.000 0.249 25 K C 0.767 177.386 176.600 0.032 0.000 1.267 25 K CA 0.442 56.740 56.287 0.018 0.000 0.906 25 K CB -1.760 30.746 32.500 0.010 0.000 1.592 25 K HN 1.987 nan 8.250 nan 0.000 0.549 26 G N 2.232 111.066 108.800 0.056 0.000 2.424 26 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.294 26 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.294 26 G C 0.300 175.256 174.900 0.094 0.000 0.939 26 G CA 1.302 46.471 45.100 0.116 0.000 1.143 26 G HN 0.381 nan 8.290 nan 0.000 0.507 27 E N 0.384 120.620 120.200 0.060 0.000 3.715 27 E HA 0.156 4.506 4.350 -0.000 0.000 0.434 27 E C 1.975 178.607 176.600 0.054 0.000 1.523 27 E CA 0.179 56.603 56.400 0.039 0.000 2.473 27 E CB 0.262 29.971 29.700 0.015 0.000 1.041 27 E HN 0.332 nan 8.360 nan 0.000 0.620 28 K N 0.156 120.576 120.400 0.033 0.000 2.534 28 K HA -0.152 4.168 4.320 -0.000 0.000 0.240 28 K C 1.112 177.744 176.600 0.052 0.000 0.708 28 K CA 1.439 57.744 56.287 0.030 0.000 0.876 28 K CB -0.255 32.252 32.500 0.013 0.000 0.497 28 K HN 0.410 nan 8.250 nan 0.000 0.997 29 R N -1.597 118.918 120.500 0.025 0.000 2.170 29 R HA 0.237 4.577 4.340 -0.000 0.000 0.153 29 R C 0.179 176.460 176.300 -0.032 0.000 0.724 29 R CA -0.123 55.990 56.100 0.021 0.000 1.379 29 R CB -0.988 29.306 30.300 -0.010 0.000 1.439 29 R HN 0.245 nan 8.270 nan 0.000 0.456 30 L N 3.104 124.309 121.223 -0.031 0.000 2.700 30 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 30 L C -0.384 176.445 176.870 -0.067 0.000 1.176 30 L CA 0.744 55.557 54.840 -0.046 0.000 0.961 30 L CB 0.220 42.262 42.059 -0.028 0.000 1.249 30 L HN 0.421 nan 8.230 nan 0.000 0.487 31 I N 5.429 125.941 120.570 -0.097 0.000 2.642 31 I HA 0.194 4.364 4.170 -0.000 0.000 0.273 31 I C -0.760 175.255 176.117 -0.169 0.000 1.208 31 I CA -0.696 60.535 61.300 -0.114 0.000 1.037 31 I CB 0.401 38.337 38.000 -0.108 0.000 1.253 31 I HN 0.541 nan 8.210 nan 0.000 0.504 32 K N 4.173 124.426 120.400 -0.244 0.000 2.237 32 K HA 0.600 4.920 4.320 -0.000 0.000 0.270 32 K C -0.113 176.270 176.600 -0.360 0.000 1.015 32 K CA -0.286 55.702 56.287 -0.499 0.000 0.949 32 K CB 1.490 33.492 32.500 -0.830 0.000 0.976 32 K HN 0.397 nan 8.250 nan 0.000 0.472 33 T N -0.166 114.126 114.554 -0.436 0.000 2.718 33 T HA 0.301 4.651 4.350 -0.000 0.000 0.306 33 T C -1.016 173.549 174.700 -0.225 0.000 1.485 33 T CA -0.721 61.301 62.100 -0.130 0.000 0.997 33 T CB 0.706 69.582 68.868 0.012 0.000 1.504 33 T HN 0.756 nan 8.240 nan 0.000 0.497 34 W N 0.756 122.109 121.300 0.089 0.000 2.773 34 W HA 0.162 4.822 4.660 -0.000 0.000 0.297 34 W C 1.548 178.138 176.519 0.119 0.000 1.050 34 W CA 0.266 57.655 57.345 0.072 0.000 1.467 34 W CB 0.068 29.498 29.460 -0.049 0.000 0.977 34 W HN 0.785 nan 8.180 nan 0.000 0.573 35 S N 1.938 117.848 115.700 0.349 0.000 3.361 35 S HA -0.068 4.402 4.470 -0.000 0.000 0.246 35 S C 1.396 176.048 174.600 0.088 0.000 1.237 35 S CA -0.074 58.248 58.200 0.203 0.000 1.240 35 S CB -0.906 62.327 63.200 0.056 0.000 1.154 35 S HN 0.408 nan 8.310 nan 0.000 0.461 36 R N 0.764 121.348 120.500 0.139 0.000 2.371 36 R HA -0.143 4.197 4.340 -0.000 0.000 0.226 36 R C 0.051 176.402 176.300 0.086 0.000 1.132 36 R CA 0.922 57.091 56.100 0.114 0.000 1.027 36 R CB -0.571 29.820 30.300 0.152 0.000 0.848 36 R HN 0.533 nan 8.270 nan 0.000 0.479 37 R N 1.037 121.567 120.500 0.050 0.000 2.505 37 R HA 0.300 4.640 4.340 -0.000 0.000 0.284 37 R C -1.273 174.714 176.300 -0.522 0.000 1.324 37 R CA -0.564 55.544 56.100 0.013 0.000 1.432 37 R CB 0.827 31.288 30.300 0.268 0.000 1.107 37 R HN 0.197 nan 8.270 nan 0.000 0.587 38 S N -0.626 114.660 115.700 -0.690 0.000 2.614 38 S HA 0.266 4.736 4.470 -0.000 0.000 0.259 38 S C -0.287 173.986 174.600 -0.544 0.000 1.118 38 S CA -0.959 56.714 58.200 -0.878 0.000 1.065 38 S CB 0.966 63.903 63.200 -0.438 0.000 1.121 38 S HN 0.358 nan 8.310 nan 0.000 0.458 39 T N 3.535 117.768 114.554 -0.535 0.000 2.906 39 T HA 0.064 4.414 4.350 -0.000 0.000 0.329 39 T C 0.830 175.504 174.700 -0.044 0.000 1.091 39 T CA 0.146 62.227 62.100 -0.033 0.000 1.127 39 T CB -0.051 68.918 68.868 0.168 0.000 1.035 39 T HN 0.670 nan 8.240 nan 0.000 0.547 40 I N 2.334 122.917 120.570 0.022 0.000 2.741 40 I HA -0.006 4.164 4.170 -0.000 0.000 0.288 40 I C 0.173 176.280 176.117 -0.018 0.000 1.192 40 I CA -0.008 61.288 61.300 -0.007 0.000 1.426 40 I CB 0.409 38.417 38.000 0.013 0.000 1.367 40 I HN 0.308 nan 8.210 nan 0.000 0.563 41 V N 9.086 128.978 119.914 -0.037 0.000 2.334 41 V HA 0.202 4.322 4.120 -0.000 0.000 0.267 41 V C -2.056 174.031 176.094 -0.012 0.000 1.040 41 V CA -1.891 60.392 62.300 -0.028 0.000 0.866 41 V CB 0.454 32.249 31.823 -0.046 0.000 1.019 41 V HN 0.615 nan 8.190 nan 0.000 0.468 42 P HA -0.032 nan 4.420 nan 0.000 0.264 42 P C 0.836 178.144 177.300 0.013 0.000 1.173 42 P CA 0.787 63.888 63.100 0.002 0.000 0.761 42 P CB 0.404 32.106 31.700 0.003 0.000 0.794 43 E N 1.428 121.635 120.200 0.012 0.000 4.459 43 E HA -0.280 4.070 4.350 -0.000 0.000 0.312 43 E C 0.771 177.410 176.600 0.066 0.000 0.670 43 E CA 0.928 57.340 56.400 0.021 0.000 1.781 43 E CB -1.463 28.259 29.700 0.037 0.000 1.823 43 E HN 0.216 nan 8.360 nan 0.000 0.453 44 M N 1.384 121.055 119.600 0.119 0.000 2.706 44 M HA 0.046 4.526 4.480 -0.000 0.000 0.251 44 M C 0.939 177.313 176.300 0.124 0.000 1.070 44 M CA 1.183 56.661 55.300 0.296 0.000 1.073 44 M CB -1.151 31.496 32.600 0.079 0.000 1.449 44 M HN 0.306 nan 8.290 nan 0.000 0.531 45 V N -2.003 117.897 119.914 -0.023 0.000 3.484 45 V HA 0.481 4.601 4.120 -0.000 0.000 0.304 45 V C 1.650 177.614 176.094 -0.216 0.000 1.116 45 V CA -0.061 62.183 62.300 -0.093 0.000 1.187 45 V CB -0.730 31.057 31.823 -0.059 0.000 1.062 45 V HN 0.646 nan 8.190 nan 0.000 0.489 46 G N 0.657 109.352 108.800 -0.176 0.000 2.855 46 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.231 46 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.231 46 G C 0.331 175.015 174.900 -0.359 0.000 1.242 46 G CA 0.682 45.651 45.100 -0.218 0.000 0.789 46 G HN 1.262 nan 8.290 nan 0.000 0.517 47 H N 2.641 121.591 119.070 -0.200 0.000 3.253 47 H HA 0.276 4.832 4.556 -0.000 0.000 0.250 47 H C 0.378 175.505 175.328 -0.335 0.000 1.051 47 H CA 1.058 56.981 56.048 -0.209 0.000 1.458 47 H CB -0.383 29.292 29.762 -0.146 0.000 1.549 47 H HN 0.239 nan 8.280 nan 0.000 0.506 48 T N 6.298 120.648 114.554 -0.340 0.000 2.961 48 T HA 0.140 4.490 4.350 -0.000 0.000 0.270 48 T C 1.434 175.991 174.700 -0.239 0.000 0.926 48 T CA -0.278 61.526 62.100 -0.493 0.000 1.112 48 T CB -0.357 68.203 68.868 -0.514 0.000 0.926 48 T HN 0.366 nan 8.240 nan 0.000 0.612 49 I N 1.971 122.419 120.570 -0.203 0.000 2.836 49 I HA 0.290 4.460 4.170 -0.000 0.000 0.285 49 I C 0.845 176.897 176.117 -0.108 0.000 1.174 49 I CA -0.212 61.007 61.300 -0.135 0.000 1.405 49 I CB 0.578 38.507 38.000 -0.119 0.000 1.385 49 I HN 0.538 nan 8.210 nan 0.000 0.594 50 A N 6.184 128.939 122.820 -0.109 0.000 3.105 50 A HA 0.517 4.837 4.320 -0.000 0.000 0.336 50 A C -0.085 177.454 177.584 -0.074 0.000 1.042 50 A CA -0.514 51.469 52.037 -0.090 0.000 0.851 50 A CB -0.175 18.742 19.000 -0.137 0.000 1.068 50 A HN 0.426 nan 8.150 nan 0.000 0.477 51 V N 0.365 120.271 119.914 -0.013 0.000 3.803 51 V HA -0.062 4.058 4.120 -0.000 0.000 0.300 51 V C 0.900 177.056 176.094 0.103 0.000 1.111 51 V CA 0.820 63.139 62.300 0.033 0.000 1.189 51 V CB -0.082 31.781 31.823 0.068 0.000 1.118 51 V HN 0.749 nan 8.190 nan 0.000 0.486 52 Y N 0.908 121.168 120.300 -0.068 0.000 3.267 52 Y HA 0.400 4.950 4.550 -0.000 0.000 0.326 52 Y C 1.038 176.917 175.900 -0.035 0.000 1.464 52 Y CA 0.122 58.160 58.100 -0.103 0.000 0.870 52 Y CB 0.999 39.296 38.460 -0.272 0.000 1.253 52 Y HN 0.784 nan 8.280 nan 0.000 0.792 53 N N -2.197 116.406 118.700 -0.163 0.000 2.472 53 N HA 0.018 4.758 4.740 -0.000 0.000 0.287 53 N C 0.610 176.039 175.510 -0.134 0.000 1.635 53 N CA 0.909 53.899 53.050 -0.100 0.000 3.226 53 N CB -0.587 37.813 38.487 -0.145 0.000 1.536 53 N HN 1.262 nan 8.380 nan 0.000 1.126 54 G N 0.950 109.519 108.800 -0.385 0.000 2.391 54 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.204 54 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.204 54 G C 0.652 175.399 174.900 -0.254 0.000 1.012 54 G CA 0.758 45.835 45.100 -0.037 0.000 0.651 54 G HN 0.557 nan 8.290 nan 0.000 0.494 55 K N 0.845 120.944 120.400 -0.501 0.000 2.118 55 K HA 0.400 4.720 4.320 -0.000 0.000 0.214 55 K C 1.520 177.853 176.600 -0.445 0.000 1.023 55 K CA 1.656 57.742 56.287 -0.336 0.000 0.948 55 K CB -0.295 32.066 32.500 -0.233 0.000 0.851 55 K HN 0.722 nan 8.250 nan 0.000 0.455 56 Q N -1.536 117.935 119.800 -0.549 0.000 3.093 56 Q HA 0.349 4.689 4.340 -0.000 0.000 0.330 56 Q C -0.906 174.805 176.000 -0.482 0.000 0.947 56 Q CA -0.938 54.605 55.803 -0.435 0.000 0.801 56 Q CB 0.805 29.427 28.738 -0.193 0.000 1.470 56 Q HN 0.119 nan 8.270 nan 0.000 0.498 57 H N 1.100 120.118 119.070 -0.087 0.000 2.705 57 H HA 0.275 4.831 4.556 -0.000 0.000 0.291 57 H C -0.437 174.848 175.328 -0.071 0.000 1.085 57 H CA -0.457 55.550 56.048 -0.067 0.000 1.357 57 H CB 1.251 30.977 29.762 -0.059 0.000 1.419 57 H HN 0.496 nan 8.280 nan 0.000 0.462 58 V N 4.349 124.292 119.914 0.048 0.000 2.521 58 V HA 0.191 4.311 4.120 -0.000 0.000 0.286 58 V C -2.048 174.070 176.094 0.039 0.000 1.034 58 V CA -1.448 60.868 62.300 0.027 0.000 1.045 58 V CB 1.132 32.967 31.823 0.020 0.000 0.974 58 V HN 0.540 nan 8.190 nan 0.000 0.480 59 P HA 0.123 nan 4.420 nan 0.000 0.226 59 P C -0.007 177.332 177.300 0.065 0.000 1.783 59 P CA 0.070 63.196 63.100 0.044 0.000 0.980 59 P CB 0.521 32.254 31.700 0.055 0.000 1.967 60 V N 2.874 122.816 119.914 0.047 0.000 2.637 60 V HA 0.046 4.166 4.120 -0.000 0.000 0.296 60 V C 0.140 176.254 176.094 0.033 0.000 1.046 60 V CA 0.046 62.386 62.300 0.067 0.000 1.066 60 V CB -0.017 31.843 31.823 0.063 0.000 0.968 60 V HN 0.180 nan 8.190 nan 0.000 0.483 61 Y N 5.684 125.963 120.300 -0.035 0.000 2.780 61 Y HA 0.690 5.240 4.550 -0.000 0.000 0.449 61 Y C 0.232 176.058 175.900 -0.123 0.000 1.395 61 Y CA 0.235 58.299 58.100 -0.060 0.000 1.864 61 Y CB 0.991 39.425 38.460 -0.044 0.000 1.728 61 Y HN 0.678 nan 8.280 nan 0.000 0.686 62 I N -0.329 120.303 120.570 0.103 0.000 2.739 62 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 62 I C -0.893 175.258 176.117 0.057 0.000 1.582 62 I CA 0.125 61.384 61.300 -0.067 0.000 1.035 62 I CB 1.406 39.293 38.000 -0.189 0.000 1.432 62 I HN 0.571 nan 8.210 nan 0.000 0.444 63 T N 3.322 117.864 114.554 -0.019 0.000 2.633 63 T HA 0.501 4.851 4.350 -0.000 0.000 0.262 63 T C 0.558 175.256 174.700 -0.003 0.000 0.920 63 T CA 0.470 62.581 62.100 0.018 0.000 1.062 63 T CB 1.166 70.053 68.868 0.031 0.000 1.390 63 T HN 0.747 nan 8.240 nan 0.000 0.549 64 E N 0.052 120.261 120.200 0.015 0.000 2.290 64 E HA 0.111 4.461 4.350 -0.000 0.000 0.197 64 E C 1.276 177.898 176.600 0.036 0.000 0.948 64 E CA 0.219 56.629 56.400 0.016 0.000 0.895 64 E CB -0.168 29.539 29.700 0.012 0.000 0.865 64 E HN 0.408 nan 8.360 nan 0.000 0.486 65 N N 1.442 120.175 118.700 0.054 0.000 2.453 65 N HA -0.020 4.720 4.740 -0.000 0.000 0.183 65 N C 0.521 176.118 175.510 0.145 0.000 1.041 65 N CA 1.200 54.300 53.050 0.083 0.000 0.900 65 N CB -0.149 38.389 38.487 0.085 0.000 0.961 65 N HN 0.454 nan 8.380 nan 0.000 0.443 66 M N -1.218 118.472 119.600 0.150 0.000 2.080 66 M HA 0.448 4.928 4.480 -0.000 0.000 0.350 66 M C -0.530 175.859 176.300 0.148 0.000 1.173 66 M CA -0.283 55.186 55.300 0.282 0.000 1.052 66 M CB 1.572 34.271 32.600 0.165 0.000 1.577 66 M HN -0.244 nan 8.290 nan 0.000 0.455 67 V N 2.760 122.756 119.914 0.136 0.000 4.290 67 V HA 0.171 4.291 4.120 -0.000 0.000 0.159 67 V C 1.867 177.965 176.094 0.006 0.000 1.350 67 V CA 0.887 63.213 62.300 0.044 0.000 1.154 67 V CB -0.310 31.520 31.823 0.011 0.000 1.236 67 V HN 0.979 nan 8.190 nan 0.000 0.608 68 G N 1.176 109.898 108.800 -0.130 0.000 2.564 68 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 68 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 68 G C 0.557 175.381 174.900 -0.127 0.000 1.120 68 G CA 0.703 45.711 45.100 -0.154 0.000 0.752 68 G HN 0.553 nan 8.290 nan 0.000 0.558 69 H N 0.237 119.429 119.070 0.203 0.000 2.505 69 H HA 0.374 4.930 4.556 -0.000 0.000 0.355 69 H C 0.062 175.579 175.328 0.315 0.000 1.179 69 H CA -0.123 56.091 56.048 0.277 0.000 1.343 69 H CB 1.069 31.105 29.762 0.457 0.000 1.501 69 H HN 0.021 nan 8.280 nan 0.000 0.569 70 K N 2.318 122.980 120.400 0.437 0.000 2.164 70 K HA 0.214 4.534 4.320 -0.000 0.000 0.258 70 K C 1.573 178.397 176.600 0.373 0.000 0.951 70 K CA -0.781 55.700 56.287 0.323 0.000 0.844 70 K CB 1.793 34.483 32.500 0.317 0.000 1.099 70 K HN 0.453 nan 8.250 nan 0.000 0.435 71 L N 1.173 122.552 121.223 0.259 0.000 2.113 71 L HA -0.324 4.016 4.340 -0.000 0.000 0.221 71 L C 2.158 179.215 176.870 0.312 0.000 1.084 71 L CA 2.188 57.194 54.840 0.277 0.000 0.787 71 L CB -0.958 41.165 42.059 0.107 0.000 0.893 71 L HN 0.973 nan 8.230 nan 0.000 0.440 72 G N -0.489 108.427 108.800 0.194 0.000 2.469 72 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 72 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 72 G C 1.357 176.277 174.900 0.034 0.000 1.150 72 G CA 0.839 46.011 45.100 0.120 0.000 0.763 72 G HN 0.490 nan 8.290 nan 0.000 0.561 73 E N 0.093 120.257 120.200 -0.060 0.000 2.114 73 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 73 E C 1.777 178.070 176.600 -0.512 0.000 1.008 73 E CA 1.064 57.229 56.400 -0.390 0.000 0.810 73 E CB -0.320 28.951 29.700 -0.716 0.000 0.739 73 E HN 0.644 nan 8.360 nan 0.000 0.456 74 F N -0.031 119.919 119.950 0.001 0.000 2.731 74 F HA 0.261 4.788 4.527 -0.000 0.000 0.304 74 F C 0.641 176.443 175.800 0.003 0.000 1.133 74 F CA -0.138 57.860 58.000 -0.003 0.000 1.380 74 F CB 0.497 39.502 39.000 0.009 0.000 1.079 74 F HN -0.162 nan 8.300 nan 0.000 0.550 75 A N 1.910 124.786 122.820 0.093 0.000 2.586 75 A HA 0.486 4.806 4.320 -0.000 0.000 0.320 75 A C -2.349 175.242 177.584 0.011 0.000 1.281 75 A CA -1.589 50.486 52.037 0.063 0.000 0.775 75 A CB 0.122 19.168 19.000 0.077 0.000 1.122 75 A HN -0.096 nan 8.150 nan 0.000 0.470 76 P HA 0.044 nan 4.420 nan 0.000 0.270 76 P C 0.690 177.978 177.300 -0.020 0.000 1.221 76 P CA 0.748 63.836 63.100 -0.021 0.000 0.788 76 P CB 0.909 32.597 31.700 -0.020 0.000 0.904 77 T N -1.693 112.850 114.554 -0.018 0.000 3.010 77 T HA 0.197 4.547 4.350 -0.000 0.000 0.252 77 T C 0.707 175.399 174.700 -0.013 0.000 0.963 77 T CA -0.144 61.946 62.100 -0.015 0.000 0.952 77 T CB 0.270 69.139 68.868 0.002 0.000 1.182 77 T HN 0.325 nan 8.240 nan 0.000 0.495 78 R N 1.387 121.884 120.500 -0.005 0.000 2.787 78 R HA 0.665 5.005 4.340 -0.000 0.000 0.271 78 R C -0.790 175.522 176.300 0.021 0.000 0.993 78 R CA -0.694 55.411 56.100 0.009 0.000 0.993 78 R CB 1.418 31.728 30.300 0.016 0.000 1.155 78 R HN 0.130 nan 8.270 nan 0.000 0.486 79 T N 1.738 116.318 114.554 0.044 0.000 2.856 79 T HA 0.140 4.490 4.350 -0.000 0.000 0.292 79 T C -0.731 174.077 174.700 0.180 0.000 0.980 79 T CA -0.149 61.997 62.100 0.076 0.000 1.091 79 T CB 0.202 69.104 68.868 0.057 0.000 0.936 79 T HN 0.672 nan 8.240 nan 0.000 0.503 80 Y N 2.388 122.678 120.300 -0.016 0.000 2.953 80 Y HA -0.236 4.314 4.550 -0.000 0.000 0.113 80 Y C -0.362 175.530 175.900 -0.014 0.000 1.985 80 Y CA -0.434 57.658 58.100 -0.013 0.000 0.995 80 Y CB -0.951 37.502 38.460 -0.011 0.000 1.624 80 Y HN 0.616 nan 8.280 nan 0.000 0.335 81 R N 2.446 122.838 120.500 -0.180 0.000 2.531 81 R HA 0.912 5.252 4.340 -0.000 0.000 0.260 81 R C 0.897 177.005 176.300 -0.320 0.000 1.144 81 R CA -0.156 55.816 56.100 -0.213 0.000 1.171 81 R CB 0.821 31.054 30.300 -0.111 0.000 1.199 81 R HN 0.957 nan 8.270 nan 0.000 0.594 82 G N 0.000 108.665 108.800 -0.226 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925