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 3i3u_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXXXXXX KYVVLDVRNA XXXXXXXXIK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYDXXX XTTLGKTALL VLLSAGFEAY DATA SEQUENCE ELA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.008 0.000 1.280 2 N CA 0.000 53.053 53.050 0.005 0.000 0.885 2 N CB 0.000 38.489 38.487 0.004 0.000 1.341 3 D N 0.296 120.702 120.400 0.010 0.000 2.269 3 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 3 D C 1.343 177.652 176.300 0.015 0.000 0.963 3 D CA 0.776 54.784 54.000 0.013 0.000 0.864 3 D CB 0.626 41.434 40.800 0.013 0.000 0.936 3 D HN 0.401 nan 8.370 nan 0.000 0.505 4 K N 1.237 121.645 120.400 0.013 0.000 2.026 4 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 4 K C 2.161 178.771 176.600 0.016 0.000 1.048 4 K CA 0.924 57.220 56.287 0.015 0.000 0.929 4 K CB 0.107 32.613 32.500 0.011 0.000 0.713 4 K HN 0.031 nan 8.250 nan 0.000 0.439 5 K N 0.791 121.197 120.400 0.011 0.000 2.009 5 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 5 K C 2.179 178.790 176.600 0.017 0.000 1.049 5 K CA 1.515 57.807 56.287 0.008 0.000 0.929 5 K CB -0.293 32.208 32.500 0.001 0.000 0.714 5 K HN 0.086 nan 8.250 nan 0.000 0.440 6 I N 1.062 121.643 120.570 0.019 0.000 2.118 6 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 6 I C 2.556 178.695 176.117 0.038 0.000 1.070 6 I CA 1.347 62.662 61.300 0.026 0.000 1.327 6 I CB -0.270 37.743 38.000 0.021 0.000 1.034 6 I HN 0.180 nan 8.210 nan 0.000 0.405 7 E N 0.988 121.209 120.200 0.035 0.000 2.058 7 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 7 E C 1.961 178.596 176.600 0.059 0.000 0.997 7 E CA 1.356 57.782 56.400 0.043 0.000 0.801 7 E CB -0.336 29.385 29.700 0.034 0.000 0.746 7 E HN 0.326 nan 8.360 nan 0.000 0.450 8 L N -0.039 121.217 121.223 0.055 0.000 2.017 8 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 8 L C 2.126 179.066 176.870 0.116 0.000 1.073 8 L CA 1.664 56.549 54.840 0.076 0.000 0.745 8 L CB -0.502 41.584 42.059 0.045 0.000 0.894 8 L HN 0.236 nan 8.230 nan 0.000 0.432 9 L N -1.277 119.997 121.223 0.085 0.000 2.083 9 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 9 L C 2.349 179.308 176.870 0.148 0.000 1.083 9 L CA 1.641 56.548 54.840 0.112 0.000 0.752 9 L CB -1.183 40.910 42.059 0.057 0.000 0.899 9 L HN 0.260 nan 8.230 nan 0.000 0.433 10 T N -1.222 113.396 114.554 0.106 0.000 2.708 10 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 10 T C 1.921 176.692 174.700 0.118 0.000 1.037 10 T CA 2.024 64.183 62.100 0.098 0.000 1.146 10 T CB -0.246 68.663 68.868 0.069 0.000 0.865 10 T HN 0.336 nan 8.240 nan 0.000 0.435 11 T N 0.497 115.124 114.554 0.121 0.000 2.904 11 T HA -0.001 4.349 4.350 -0.000 0.000 0.267 11 T C 1.580 176.363 174.700 0.138 0.000 1.059 11 T CA 0.651 62.817 62.100 0.110 0.000 1.137 11 T CB -0.358 68.563 68.868 0.089 0.000 0.879 11 T HN 0.427 nan 8.240 nan 0.000 0.467 12 Y N 1.729 122.083 120.300 0.089 0.000 2.145 12 Y HA -0.028 4.522 4.550 0.000 0.000 0.286 12 Y C 1.934 177.964 175.900 0.217 0.000 1.145 12 Y CA 1.176 59.356 58.100 0.133 0.000 1.148 12 Y CB -0.373 38.161 38.460 0.123 0.000 0.981 12 Y HN 0.106 nan 8.280 nan 0.000 0.507 13 L N -0.384 121.023 121.223 0.306 0.000 2.141 13 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 13 L C 2.436 179.432 176.870 0.211 0.000 1.094 13 L CA 1.396 56.392 54.840 0.261 0.000 0.763 13 L CB -0.757 41.413 42.059 0.186 0.000 0.908 13 L HN 0.298 nan 8.230 nan 0.000 0.437 14 S N -0.488 115.306 115.700 0.157 0.000 2.595 14 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 14 S C 1.643 176.360 174.600 0.194 0.000 0.974 14 S CA 0.504 58.806 58.200 0.170 0.000 0.942 14 S CB -0.417 62.863 63.200 0.133 0.000 0.766 14 S HN 0.395 nan 8.310 nan 0.000 0.536 15 L N -0.947 120.324 121.223 0.080 0.000 2.446 15 L HA 0.310 4.650 4.340 -0.000 0.000 0.219 15 L C 0.079 176.903 176.870 -0.076 0.000 1.116 15 L CA 0.231 55.008 54.840 -0.105 0.000 0.844 15 L CB -0.134 41.690 42.059 -0.392 0.000 0.970 15 L HN 0.287 nan 8.230 nan 0.000 0.457 16 Y N -0.525 119.830 120.300 0.093 0.000 2.457 16 Y HA 0.443 4.993 4.550 -0.000 0.000 0.333 16 Y C -0.017 175.902 175.900 0.032 0.000 1.119 16 Y CA -0.935 57.212 58.100 0.080 0.000 1.143 16 Y CB 1.795 40.261 38.460 0.009 0.000 1.230 16 Y HN -0.229 nan 8.280 nan 0.000 0.469 17 I N 2.959 123.611 120.570 0.136 0.000 2.362 17 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 17 I C -0.468 175.602 176.117 -0.079 0.000 0.994 17 I CA -0.658 60.560 61.300 -0.138 0.000 1.158 17 I CB 0.531 38.380 38.000 -0.253 0.000 1.315 17 I HN 0.614 nan 8.210 nan 0.000 0.451 18 D N 6.261 126.580 120.400 -0.135 0.000 2.488 18 D HA -0.110 4.530 4.640 -0.000 0.000 0.238 18 D C 1.145 177.338 176.300 -0.179 0.000 1.138 18 D CA 0.330 54.215 54.000 -0.192 0.000 0.873 18 D CB 0.888 41.556 40.800 -0.221 0.000 1.183 18 D HN 0.730 nan 8.370 nan 0.000 0.458 19 H N 2.135 121.208 119.070 0.006 0.000 2.489 19 H HA -0.133 4.422 4.556 -0.000 0.000 0.295 19 H C 1.419 176.763 175.328 0.027 0.000 1.082 19 H CA 1.787 57.834 56.048 -0.002 0.000 1.295 19 H CB -0.398 29.369 29.762 0.008 0.000 1.380 19 H HN 0.514 nan 8.280 nan 0.000 0.548 20 H N -0.151 118.793 119.070 -0.210 0.000 2.529 20 H HA 0.056 4.612 4.556 -0.000 0.000 0.277 20 H C 1.488 176.785 175.328 -0.052 0.000 0.999 20 H CA 1.595 57.611 56.048 -0.055 0.000 1.256 20 H CB 0.365 30.039 29.762 -0.147 0.000 1.402 20 H HN 0.520 nan 8.280 nan 0.000 0.566 21 T N -1.280 113.262 114.554 -0.020 0.000 2.939 21 T HA -0.034 4.316 4.350 -0.000 0.000 0.254 21 T C 2.086 176.776 174.700 -0.016 0.000 1.041 21 T CA 1.030 63.114 62.100 -0.026 0.000 1.142 21 T CB -0.291 68.529 68.868 -0.081 0.000 0.874 21 T HN 0.110 nan 8.240 nan 0.000 0.452 22 V N 2.715 122.563 119.914 -0.109 0.000 2.913 22 V HA -0.011 4.109 4.120 -0.000 0.000 0.260 22 V C 2.374 178.466 176.094 -0.004 0.000 1.098 22 V CA 0.852 63.082 62.300 -0.116 0.000 1.121 22 V CB -1.229 30.493 31.823 -0.169 0.000 0.714 22 V HN 0.422 nan 8.190 nan 0.000 0.487 23 L N 1.197 122.404 121.223 -0.027 0.000 2.079 23 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 23 L C 2.336 179.178 176.870 -0.046 0.000 1.081 23 L CA 2.003 56.808 54.840 -0.059 0.000 0.752 23 L CB -0.445 41.513 42.059 -0.167 0.000 0.896 23 L HN 0.266 nan 8.230 nan 0.000 0.433 24 A N -1.040 121.768 122.820 -0.019 0.000 2.206 24 A HA -0.051 4.269 4.320 -0.000 0.000 0.211 24 A C 1.055 178.659 177.584 0.034 0.000 1.158 24 A CA 0.608 52.645 52.037 -0.001 0.000 0.761 24 A CB -0.496 18.509 19.000 0.009 0.000 0.801 24 A HN 0.649 nan 8.150 nan 0.000 0.473 33 Y N 1.083 121.345 120.300 -0.063 0.000 2.352 33 Y HA 0.476 5.026 4.550 0.000 0.000 0.339 33 Y C -0.236 175.619 175.900 -0.074 0.000 0.992 33 Y CA -0.940 57.120 58.100 -0.066 0.000 1.100 33 Y CB 2.062 40.511 38.460 -0.019 0.000 1.192 33 Y HN -0.260 nan 8.280 nan 0.000 0.458 34 V N 4.946 124.901 119.914 0.068 0.000 2.325 34 V HA 0.293 4.413 4.120 -0.000 0.000 0.280 34 V C -0.262 175.950 176.094 0.196 0.000 1.016 34 V CA -0.993 61.345 62.300 0.063 0.000 0.818 34 V CB 1.056 32.839 31.823 -0.068 0.000 1.019 34 V HN 0.560 nan 8.190 nan 0.000 0.434 35 V N 6.354 126.372 119.914 0.173 0.000 2.963 35 V HA 0.297 4.417 4.120 -0.000 0.000 0.306 35 V C 0.079 176.292 176.094 0.198 0.000 1.077 35 V CA -0.019 62.396 62.300 0.192 0.000 1.124 35 V CB 1.172 33.099 31.823 0.174 0.000 0.987 35 V HN 0.649 nan 8.190 nan 0.000 0.487 36 L N 3.178 124.504 121.223 0.172 0.000 2.518 36 L HA 0.394 4.734 4.340 -0.000 0.000 0.262 36 L C -0.649 176.201 176.870 -0.035 0.000 0.982 36 L CA -0.467 54.411 54.840 0.062 0.000 0.873 36 L CB 1.712 43.765 42.059 -0.009 0.000 1.198 36 L HN 0.558 nan 8.230 nan 0.000 0.427 37 D N 3.027 123.377 120.400 -0.082 0.000 2.339 37 D HA 0.156 4.796 4.640 -0.000 0.000 0.256 37 D C 0.524 176.678 176.300 -0.245 0.000 1.214 37 D CA -0.038 53.758 54.000 -0.340 0.000 0.877 37 D CB 1.945 42.622 40.800 -0.205 0.000 1.111 37 D HN 0.350 nan 8.370 nan 0.000 0.478 38 V N 2.161 121.906 119.914 -0.283 0.000 2.982 38 V HA 0.358 4.478 4.120 -0.000 0.000 0.368 38 V C 1.114 177.115 176.094 -0.154 0.000 1.350 38 V CA -0.590 61.603 62.300 -0.177 0.000 1.251 38 V CB -0.360 31.374 31.823 -0.148 0.000 1.284 38 V HN 0.272 nan 8.190 nan 0.000 0.533 39 R N 1.842 122.239 120.500 -0.171 0.000 2.240 39 R HA 0.390 4.730 4.340 -0.000 0.000 0.123 39 R C -0.097 176.158 176.300 -0.074 0.000 0.659 39 R CA 0.491 56.521 56.100 -0.116 0.000 1.732 39 R CB 0.004 30.237 30.300 -0.112 0.000 0.775 39 R HN 0.670 nan 8.270 nan 0.000 0.653 40 N N 0.375 119.044 118.700 -0.052 0.000 2.664 40 N HA 0.246 4.986 4.740 -0.000 0.000 0.257 40 N C -0.658 174.836 175.510 -0.026 0.000 1.108 40 N CA -0.294 52.734 53.050 -0.036 0.000 0.822 40 N CB 1.587 40.058 38.487 -0.027 0.000 1.199 40 N HN 0.561 nan 8.380 nan 0.000 0.529 51 K N 3.372 123.778 120.400 0.009 0.000 2.397 51 K HA 0.262 4.582 4.320 -0.000 0.000 0.265 51 K C 1.143 177.762 176.600 0.031 0.000 0.982 51 K CA 1.415 57.715 56.287 0.021 0.000 0.931 51 K CB 0.481 32.987 32.500 0.010 0.000 0.943 51 K HN 0.999 nan 8.250 nan 0.000 0.501 52 G N 0.568 109.392 108.800 0.040 0.000 2.179 52 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.257 52 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.257 52 G C -0.150 174.796 174.900 0.076 0.000 1.010 52 G CA 0.446 45.576 45.100 0.050 0.000 0.736 52 G HN 0.815 nan 8.290 nan 0.000 0.513 53 A N 0.194 123.069 122.820 0.092 0.000 2.256 53 A HA 0.739 5.059 4.320 -0.000 0.000 0.317 53 A C 0.415 178.056 177.584 0.095 0.000 1.318 53 A CA -0.612 51.505 52.037 0.134 0.000 0.894 53 A CB 0.496 19.630 19.000 0.223 0.000 1.165 53 A HN 0.651 nan 8.150 nan 0.000 0.525 54 I N 3.616 124.237 120.570 0.085 0.000 2.357 54 I HA 0.170 4.340 4.170 -0.000 0.000 0.300 54 I C 1.314 177.443 176.117 0.021 0.000 1.159 54 I CA -0.064 61.267 61.300 0.052 0.000 1.339 54 I CB 0.083 38.118 38.000 0.058 0.000 1.458 54 I HN 0.779 nan 8.210 nan 0.000 0.577 58 A N 1.491 124.263 122.820 -0.079 0.000 1.933 58 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 58 A C 1.592 179.141 177.584 -0.058 0.000 1.175 58 A CA 2.070 54.063 52.037 -0.074 0.000 0.628 58 A CB -0.557 18.403 19.000 -0.068 0.000 0.814 58 A HN 0.711 nan 8.150 nan 0.000 0.444 59 K N -1.214 119.157 120.400 -0.049 0.000 2.519 59 K HA -0.090 4.230 4.320 -0.000 0.000 0.196 59 K C 0.036 176.613 176.600 -0.038 0.000 1.041 59 K CA 1.573 57.837 56.287 -0.038 0.000 0.954 59 K CB -0.026 32.455 32.500 -0.032 0.000 0.774 59 K HN 0.394 nan 8.250 nan 0.000 0.480 60 D N 0.081 120.453 120.400 -0.047 0.000 2.448 60 D HA -0.022 4.618 4.640 -0.000 0.000 0.256 60 D C 1.562 177.828 176.300 -0.057 0.000 1.108 60 D CA -0.106 53.867 54.000 -0.045 0.000 0.848 60 D CB 0.019 40.793 40.800 -0.043 0.000 1.281 60 D HN 0.060 nan 8.370 nan 0.000 0.509 61 L N 2.304 123.483 121.223 -0.074 0.000 2.064 61 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 61 L C 2.132 178.953 176.870 -0.081 0.000 1.077 61 L CA 2.047 56.827 54.840 -0.100 0.000 0.766 61 L CB -0.753 41.234 42.059 -0.119 0.000 0.890 61 L HN -0.008 nan 8.230 nan 0.000 0.435 62 A N -1.389 121.399 122.820 -0.054 0.000 1.834 62 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 62 A C 2.214 179.783 177.584 -0.024 0.000 1.203 62 A CA 2.923 54.941 52.037 -0.032 0.000 0.621 62 A CB -1.495 17.492 19.000 -0.022 0.000 0.841 62 A HN 0.533 nan 8.150 nan 0.000 0.446 63 T N -0.111 114.428 114.554 -0.024 0.000 2.822 63 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 63 T C 1.466 176.154 174.700 -0.021 0.000 1.064 63 T CA 1.741 63.831 62.100 -0.018 0.000 1.131 63 T CB -0.293 68.564 68.868 -0.019 0.000 0.858 63 T HN 0.507 nan 8.240 nan 0.000 0.483 64 R N -0.067 120.411 120.500 -0.038 0.000 2.515 64 R HA 0.437 4.777 4.340 -0.000 0.000 0.294 64 R C 1.503 177.762 176.300 -0.067 0.000 1.021 64 R CA -0.167 55.905 56.100 -0.047 0.000 1.081 64 R CB -0.134 30.129 30.300 -0.061 0.000 1.263 64 R HN 0.356 nan 8.270 nan 0.000 0.557 65 I N 0.033 120.577 120.570 -0.043 0.000 3.291 65 I HA -0.036 4.134 4.170 -0.000 0.000 0.279 65 I C 1.736 177.882 176.117 0.048 0.000 1.294 65 I CA 0.650 61.929 61.300 -0.035 0.000 1.428 65 I CB 0.234 38.265 38.000 0.051 0.000 1.070 65 I HN 0.264 nan 8.210 nan 0.000 0.478 66 G N 0.793 109.617 108.800 0.040 0.000 2.430 66 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 66 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 66 G C 1.238 176.175 174.900 0.062 0.000 1.146 66 G CA 0.491 45.633 45.100 0.070 0.000 0.793 66 G HN 0.655 nan 8.290 nan 0.000 0.537 67 E N 0.335 120.546 120.200 0.017 0.000 2.485 67 E HA 0.144 4.494 4.350 -0.000 0.000 0.194 67 E C 0.120 176.730 176.600 0.017 0.000 1.098 67 E CA -0.188 56.222 56.400 0.017 0.000 0.878 67 E CB -0.198 29.499 29.700 -0.004 0.000 0.939 67 E HN 0.289 nan 8.360 nan 0.000 0.503 68 L N 1.882 123.106 121.223 0.002 0.000 2.295 68 L HA 0.297 4.637 4.340 -0.000 0.000 0.285 68 L C -0.184 176.822 176.870 0.227 0.000 1.035 68 L CA -1.046 53.786 54.840 -0.014 0.000 0.806 68 L CB 1.117 42.840 42.059 -0.560 0.000 1.214 68 L HN -0.052 nan 8.230 nan 0.000 0.426 69 D N 5.634 126.220 120.400 0.309 0.000 2.339 69 D HA 0.148 4.788 4.640 -0.000 0.000 0.241 69 D C -1.354 175.164 176.300 0.362 0.000 1.183 69 D CA -2.049 52.112 54.000 0.267 0.000 0.859 69 D CB 1.421 42.302 40.800 0.135 0.000 1.067 69 D HN 0.239 nan 8.370 nan 0.000 0.484 70 P HA -0.142 nan 4.420 nan 0.000 0.222 70 P C 0.985 178.422 177.300 0.228 0.000 1.147 70 P CA 0.638 64.054 63.100 0.526 0.000 0.790 70 P CB 0.237 32.088 31.700 0.253 0.000 0.780 71 A N -0.017 122.875 122.820 0.120 0.000 1.972 71 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 71 A C 1.314 178.885 177.584 -0.023 0.000 1.169 71 A CA 1.213 53.273 52.037 0.037 0.000 0.635 71 A CB -0.601 18.410 19.000 0.018 0.000 0.810 71 A HN 0.098 nan 8.150 nan 0.000 0.446 72 K N 0.802 121.149 120.400 -0.087 0.000 2.144 72 K HA 0.393 4.713 4.320 -0.000 0.000 0.270 72 K C -0.545 175.877 176.600 -0.296 0.000 1.005 72 K CA -0.122 56.031 56.287 -0.224 0.000 0.932 72 K CB 0.652 32.963 32.500 -0.315 0.000 1.021 72 K HN 0.086 nan 8.250 nan 0.000 0.462 73 T N 2.733 117.179 114.554 -0.179 0.000 2.817 73 T HA 0.260 4.610 4.350 -0.000 0.000 0.293 73 T C -0.382 174.303 174.700 -0.026 0.000 0.964 73 T CA -0.134 61.980 62.100 0.023 0.000 1.085 73 T CB -0.019 69.024 68.868 0.291 0.000 0.921 73 T HN 0.145 nan 8.240 nan 0.000 0.502 74 Y N 1.864 122.266 120.300 0.171 0.000 2.308 74 Y HA 0.495 5.045 4.550 -0.000 0.000 0.329 74 Y C 0.224 176.192 175.900 0.114 0.000 1.111 74 Y CA -0.782 57.375 58.100 0.095 0.000 1.179 74 Y CB 1.067 39.501 38.460 -0.043 0.000 1.201 74 Y HN 0.253 nan 8.280 nan 0.000 0.483 75 V N 4.633 124.700 119.914 0.254 0.000 2.483 75 V HA 0.517 4.637 4.120 -0.000 0.000 0.297 75 V C -0.798 175.394 176.094 0.163 0.000 1.027 75 V CA -0.942 61.454 62.300 0.160 0.000 0.855 75 V CB 1.586 33.440 31.823 0.051 0.000 0.995 75 V HN 0.574 nan 8.190 nan 0.000 0.424 76 V N 3.571 123.558 119.914 0.121 0.000 2.555 76 V HA 0.858 4.978 4.120 -0.000 0.000 0.302 76 V C -0.919 175.258 176.094 0.139 0.000 1.038 76 V CA -0.738 61.613 62.300 0.084 0.000 0.887 76 V CB 1.388 33.203 31.823 -0.012 0.000 0.991 76 V HN 0.900 nan 8.190 nan 0.000 0.434 77 Y N 0.746 121.060 120.300 0.022 0.000 2.576 77 Y HA 0.804 5.354 4.550 -0.000 0.000 0.346 77 Y C -0.708 175.209 175.900 0.028 0.000 1.018 77 Y CA -1.005 57.117 58.100 0.037 0.000 1.050 77 Y CB 1.815 40.302 38.460 0.044 0.000 1.280 77 Y HN 0.759 nan 8.280 nan 0.000 0.474 84 T N -1.607 112.966 114.554 0.032 0.000 2.966 84 T HA 0.333 4.683 4.350 -0.000 0.000 0.254 84 T C 1.853 176.550 174.700 -0.004 0.000 0.961 84 T CA -0.112 61.998 62.100 0.018 0.000 0.915 84 T CB -0.004 68.874 68.868 0.015 0.000 1.186 84 T HN 0.362 nan 8.240 nan 0.000 0.505 85 L N 2.101 123.318 121.223 -0.010 0.000 2.012 85 L HA 0.089 4.429 4.340 -0.000 0.000 0.210 85 L C 2.803 179.646 176.870 -0.045 0.000 1.073 85 L CA 2.598 57.420 54.840 -0.031 0.000 0.748 85 L CB -1.588 40.448 42.059 -0.038 0.000 0.891 85 L HN 0.549 nan 8.230 nan 0.000 0.431 86 G N -0.588 108.190 108.800 -0.036 0.000 2.433 86 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 86 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 86 G C 1.776 176.633 174.900 -0.072 0.000 1.186 86 G CA 0.839 45.909 45.100 -0.051 0.000 0.779 86 G HN 0.271 nan 8.290 nan 0.000 0.543 87 K N -0.003 120.358 120.400 -0.064 0.000 1.991 87 K HA -0.074 4.246 4.320 -0.000 0.000 0.212 87 K C 2.867 179.427 176.600 -0.067 0.000 1.049 87 K CA 1.950 58.189 56.287 -0.080 0.000 0.932 87 K CB -0.638 31.834 32.500 -0.046 0.000 0.717 87 K HN 0.268 nan 8.250 nan 0.000 0.441 88 T N 0.800 115.327 114.554 -0.046 0.000 2.635 88 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 88 T C 1.948 176.615 174.700 -0.054 0.000 1.040 88 T CA 1.692 63.767 62.100 -0.042 0.000 1.156 88 T CB -0.618 68.230 68.868 -0.034 0.000 0.863 88 T HN 0.378 nan 8.240 nan 0.000 0.430 89 A N 1.291 124.073 122.820 -0.065 0.000 1.917 89 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 89 A C 2.297 179.832 177.584 -0.082 0.000 1.182 89 A CA 1.725 53.715 52.037 -0.079 0.000 0.633 89 A CB -0.934 18.011 19.000 -0.092 0.000 0.819 89 A HN 0.413 nan 8.150 nan 0.000 0.448 90 L N -0.689 120.482 121.223 -0.088 0.000 2.012 90 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 90 L C 2.276 179.098 176.870 -0.081 0.000 1.073 90 L CA 2.281 57.062 54.840 -0.099 0.000 0.748 90 L CB -0.627 41.346 42.059 -0.143 0.000 0.891 90 L HN 0.390 nan 8.230 nan 0.000 0.431 91 L N -1.408 119.773 121.223 -0.070 0.000 2.131 91 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 91 L C 2.260 179.113 176.870 -0.029 0.000 1.092 91 L CA 1.655 56.465 54.840 -0.050 0.000 0.759 91 L CB -0.527 41.507 42.059 -0.041 0.000 0.903 91 L HN 0.118 nan 8.230 nan 0.000 0.435 92 V N -0.305 119.591 119.914 -0.030 0.000 2.261 92 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 92 V C 2.535 178.646 176.094 0.030 0.000 1.047 92 V CA 2.123 64.417 62.300 -0.010 0.000 1.015 92 V CB -0.581 31.225 31.823 -0.029 0.000 0.642 92 V HN 0.439 nan 8.190 nan 0.000 0.446 93 L N -0.598 120.635 121.223 0.017 0.000 1.989 93 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 93 L C 2.431 179.399 176.870 0.164 0.000 1.071 93 L CA 1.737 56.643 54.840 0.109 0.000 0.749 93 L CB -0.652 41.410 42.059 0.004 0.000 0.890 93 L HN 0.283 nan 8.230 nan 0.000 0.431 94 L N -1.170 120.081 121.223 0.046 0.000 2.083 94 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 94 L C 2.651 179.525 176.870 0.007 0.000 1.083 94 L CA 1.006 55.852 54.840 0.010 0.000 0.752 94 L CB -0.548 41.480 42.059 -0.051 0.000 0.899 94 L HN 0.221 nan 8.230 nan 0.000 0.433 95 S N 0.126 115.832 115.700 0.009 0.000 2.387 95 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 95 S C 2.148 176.744 174.600 -0.006 0.000 1.026 95 S CA 1.055 59.253 58.200 -0.003 0.000 0.972 95 S CB -0.203 62.995 63.200 -0.002 0.000 0.814 95 S HN 0.481 nan 8.310 nan 0.000 0.477 96 A N 0.437 123.276 122.820 0.032 0.000 2.172 96 A HA 0.369 4.689 4.320 -0.000 0.000 0.216 96 A C 1.838 179.322 177.584 -0.167 0.000 1.154 96 A CA 1.353 53.385 52.037 -0.009 0.000 0.701 96 A CB -0.787 18.311 19.000 0.162 0.000 0.789 96 A HN 0.907 nan 8.150 nan 0.000 0.465 97 G N -2.801 105.935 108.800 -0.106 0.000 2.201 97 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.212 97 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.212 97 G C 0.091 174.901 174.900 -0.149 0.000 0.994 97 G CA -0.018 44.985 45.100 -0.161 0.000 0.644 97 G HN 0.304 nan 8.290 nan 0.000 0.508 98 F N 1.444 121.404 119.950 0.015 0.000 2.485 98 F HA 0.525 5.052 4.527 -0.000 0.000 0.327 98 F C 1.043 176.857 175.800 0.024 0.000 1.203 98 F CA -0.117 57.918 58.000 0.058 0.000 1.295 98 F CB 0.528 39.598 39.000 0.117 0.000 1.191 98 F HN -0.133 nan 8.300 nan 0.000 0.588 99 E N 1.297 121.660 120.200 0.272 0.000 2.109 99 E HA 0.591 4.941 4.350 -0.000 0.000 0.278 99 E C -0.815 175.841 176.600 0.093 0.000 0.954 99 E CA -0.283 56.179 56.400 0.104 0.000 0.779 99 E CB 1.379 31.155 29.700 0.127 0.000 1.093 99 E HN 0.626 nan 8.360 nan 0.000 0.401 100 A N 3.665 126.408 122.820 -0.129 0.000 2.556 100 A HA 0.792 5.112 4.320 -0.000 0.000 0.294 100 A C -1.659 175.639 177.584 -0.478 0.000 1.091 100 A CA -0.568 51.408 52.037 -0.102 0.000 0.704 100 A CB 1.178 20.190 19.000 0.019 0.000 1.300 100 A HN 0.502 nan 8.150 nan 0.000 0.406 101 Y N -0.664 119.648 120.300 0.021 0.000 2.615 101 Y HA 0.577 5.127 4.550 -0.000 0.000 0.341 101 Y C -0.051 175.803 175.900 -0.077 0.000 1.089 101 Y CA -0.557 57.514 58.100 -0.050 0.000 1.049 101 Y CB 1.881 40.320 38.460 -0.035 0.000 1.296 101 Y HN 0.798 nan 8.280 nan 0.000 0.470 102 E N 1.212 121.411 120.200 -0.001 0.000 2.204 102 E HA 0.426 4.776 4.350 -0.000 0.000 0.276 102 E C -1.495 175.201 176.600 0.161 0.000 0.974 102 E CA -1.045 55.334 56.400 -0.034 0.000 0.815 102 E CB 1.274 30.768 29.700 -0.342 0.000 1.119 102 E HN 0.557 nan 8.360 nan 0.000 0.393 103 L N 4.453 125.795 121.223 0.198 0.000 2.456 103 L HA 0.284 4.623 4.340 -0.000 0.000 0.277 103 L C 0.035 177.072 176.870 0.279 0.000 1.124 103 L CA 0.392 55.352 54.840 0.200 0.000 0.880 103 L CB -0.240 41.921 42.059 0.170 0.000 1.192 103 L HN 0.684 nan 8.230 nan 0.000 0.463 104 A N 0.000 122.976 122.820 0.260 0.000 2.254 104 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 104 A CA 0.000 52.129 52.037 0.152 0.000 0.836 104 A CB 0.000 19.025 19.000 0.041 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486