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 1i81_1_G DATA FIRST_RESID 9 DATA SEQUENCE VNVQRPLDAL GNSLNSPVII KLKGDREFRG VLKSFDLHMN LVLNDAEELE DATA SEQUENCE DGEVTRRLGT VLIRGDNIVY ISP 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 9 V HA 0.000 nan 4.120 nan 0.000 0.000 9 V C 0.000 176.093 176.094 -0.002 0.000 0.000 9 V CA 0.000 62.298 62.300 -0.004 0.000 0.000 9 V CB 0.000 31.816 31.823 -0.011 0.000 0.000 10 N N 1.453 120.153 118.700 0.001 0.000 2.470 10 N HA 0.276 5.016 4.740 -0.000 0.000 0.268 10 N C 1.257 176.766 175.510 -0.001 0.000 1.136 10 N CA 0.071 53.121 53.050 0.001 0.000 0.961 10 N CB 1.817 40.307 38.487 0.005 0.000 1.067 10 N HN 0.796 nan 8.380 nan 0.000 0.468 11 V N 1.402 121.314 119.914 -0.002 0.000 2.944 11 V HA -0.221 3.899 4.120 -0.000 0.000 0.265 11 V C 1.081 177.174 176.094 -0.002 0.000 1.125 11 V CA 1.460 63.758 62.300 -0.003 0.000 1.145 11 V CB -0.588 31.233 31.823 -0.003 0.000 0.725 11 V HN 0.768 nan 8.190 nan 0.000 0.510 12 Q N -0.374 119.426 119.800 -0.000 0.000 2.189 12 Q HA 0.350 4.689 4.340 -0.000 0.000 0.223 12 Q C 0.614 176.616 176.000 0.002 0.000 0.828 12 Q CA -0.197 55.607 55.803 0.001 0.000 0.967 12 Q CB 0.729 29.468 28.738 0.003 0.000 1.139 12 Q HN 0.505 nan 8.270 nan 0.000 0.497 13 R N 0.861 121.362 120.500 0.001 0.000 2.494 13 R HA 0.242 4.582 4.340 -0.000 0.000 0.284 13 R C -2.312 173.984 176.300 -0.006 0.000 1.525 13 R CA -1.880 54.222 56.100 0.003 0.000 1.460 13 R CB 0.748 31.054 30.300 0.010 0.000 1.134 13 R HN -0.098 nan 8.270 nan 0.000 0.592 14 P HA -0.144 nan 4.420 nan 0.000 0.218 14 P C 0.847 178.115 177.300 -0.053 0.000 1.149 14 P CA 0.590 63.673 63.100 -0.028 0.000 0.817 14 P CB 0.277 31.963 31.700 -0.023 0.000 0.785 15 L N -0.159 121.035 121.223 -0.049 0.000 2.353 15 L HA -0.134 4.206 4.340 -0.000 0.000 0.220 15 L C 1.345 178.157 176.870 -0.096 0.000 1.133 15 L CA 1.772 56.554 54.840 -0.097 0.000 0.798 15 L CB -1.442 40.614 42.059 -0.005 0.000 0.922 15 L HN 0.089 nan 8.230 nan 0.000 0.445 16 D N 0.180 120.563 120.400 -0.028 0.000 2.264 16 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 16 D C 2.193 178.472 176.300 -0.035 0.000 0.966 16 D CA 1.136 55.137 54.000 0.003 0.000 0.864 16 D CB 0.317 41.124 40.800 0.012 0.000 0.933 16 D HN 0.267 nan 8.370 nan 0.000 0.499 17 A N 0.644 123.418 122.820 -0.076 0.000 1.972 17 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 17 A C 2.332 179.842 177.584 -0.122 0.000 1.169 17 A CA 0.829 52.819 52.037 -0.079 0.000 0.635 17 A CB -0.549 18.404 19.000 -0.078 0.000 0.810 17 A HN 0.209 nan 8.150 nan 0.000 0.446 18 L N -1.130 119.934 121.223 -0.267 0.000 2.095 18 L HA -0.028 4.312 4.340 -0.000 0.000 0.204 18 L C 2.864 179.654 176.870 -0.134 0.000 1.080 18 L CA 0.900 55.488 54.840 -0.421 0.000 0.759 18 L CB -0.952 40.382 42.059 -1.208 0.000 0.914 18 L HN 0.468 nan 8.230 nan 0.000 0.439 19 G N 0.472 109.284 108.800 0.020 0.000 2.469 19 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 19 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 19 G C 1.291 176.270 174.900 0.131 0.000 1.150 19 G CA 0.782 46.042 45.100 0.266 0.000 0.763 19 G HN 0.355 nan 8.290 nan 0.000 0.561 20 N N 0.602 119.336 118.700 0.056 0.000 2.550 20 N HA -0.007 4.733 4.740 -0.000 0.000 0.186 20 N C 1.579 177.109 175.510 0.033 0.000 1.110 20 N CA 0.642 53.714 53.050 0.037 0.000 0.912 20 N CB 0.252 38.748 38.487 0.016 0.000 0.968 20 N HN 0.206 nan 8.380 nan 0.000 0.448 21 S N 0.130 115.851 115.700 0.036 0.000 2.539 21 S HA 0.258 4.728 4.470 -0.000 0.000 0.221 21 S C 0.756 175.392 174.600 0.061 0.000 0.987 21 S CA -0.412 57.808 58.200 0.033 0.000 0.929 21 S CB 0.713 63.917 63.200 0.007 0.000 0.832 21 S HN 0.190 nan 8.310 nan 0.000 0.492 22 L N 2.780 124.061 121.223 0.097 0.000 2.543 22 L HA 0.003 4.343 4.340 -0.000 0.000 0.285 22 L C 0.470 177.378 176.870 0.063 0.000 1.236 22 L CA 0.043 54.945 54.840 0.104 0.000 0.871 22 L CB -0.025 42.101 42.059 0.111 0.000 1.121 22 L HN 0.320 nan 8.230 nan 0.000 0.501 23 N N 0.425 119.158 118.700 0.056 0.000 2.708 23 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 23 N C -0.557 174.974 175.510 0.035 0.000 1.123 23 N CA 1.070 54.144 53.050 0.039 0.000 0.739 23 N CB -0.940 37.565 38.487 0.030 0.000 1.113 23 N HN 0.557 nan 8.380 nan 0.000 0.561 24 S N -0.081 115.642 115.700 0.039 0.000 2.568 24 S HA 0.605 5.074 4.470 -0.000 0.000 0.293 24 S C -2.501 172.120 174.600 0.035 0.000 1.089 24 S CA -1.060 57.160 58.200 0.033 0.000 0.945 24 S CB 2.936 66.154 63.200 0.030 0.000 1.077 24 S HN -0.120 nan 8.310 nan 0.000 0.485 25 P HA 0.277 nan 4.420 nan 0.000 0.271 25 P C -0.988 176.335 177.300 0.039 0.000 1.216 25 P CA -0.289 62.833 63.100 0.036 0.000 0.776 25 P CB 0.464 32.183 31.700 0.032 0.000 0.881 26 V N 0.736 120.678 119.914 0.047 0.000 3.114 26 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 26 V C -0.894 175.240 176.094 0.067 0.000 1.168 26 V CA -0.997 61.334 62.300 0.053 0.000 1.015 26 V CB 2.245 34.094 31.823 0.044 0.000 1.050 26 V HN 0.252 nan 8.190 nan 0.000 0.433 27 I N 3.603 124.224 120.570 0.084 0.000 2.362 27 I HA 0.502 4.672 4.170 -0.000 0.000 0.289 27 I C -1.010 175.154 176.117 0.078 0.000 0.994 27 I CA -0.620 60.736 61.300 0.093 0.000 1.158 27 I CB 1.849 39.922 38.000 0.121 0.000 1.315 27 I HN 0.430 nan 8.210 nan 0.000 0.451 28 I N 5.876 126.475 120.570 0.048 0.000 2.355 28 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 28 I C -0.036 176.013 176.117 -0.114 0.000 0.999 28 I CA -0.896 60.398 61.300 -0.010 0.000 1.163 28 I CB 1.160 39.195 38.000 0.058 0.000 1.316 28 I HN 0.444 nan 8.210 nan 0.000 0.454 29 K N 7.111 127.268 120.400 -0.405 0.000 2.234 29 K HA 0.628 4.948 4.320 -0.000 0.000 0.277 29 K C -0.963 175.473 176.600 -0.274 0.000 1.038 29 K CA -0.189 55.795 56.287 -0.504 0.000 0.888 29 K CB 0.764 32.522 32.500 -1.236 0.000 1.091 29 K HN 0.518 nan 8.250 nan 0.000 0.467 30 L N 3.238 124.393 121.223 -0.112 0.000 2.332 30 L HA 0.493 4.833 4.340 -0.000 0.000 0.269 30 L C 0.287 177.135 176.870 -0.036 0.000 1.016 30 L CA -1.277 53.542 54.840 -0.035 0.000 0.809 30 L CB 1.423 43.519 42.059 0.062 0.000 1.280 30 L HN 0.513 nan 8.230 nan 0.000 0.447 31 K N 0.392 120.785 120.400 -0.012 0.000 2.355 31 K HA 0.303 4.623 4.320 -0.000 0.000 0.270 31 K C 0.766 177.366 176.600 0.000 0.000 1.003 31 K CA 0.742 57.026 56.287 -0.005 0.000 0.957 31 K CB 0.436 32.938 32.500 0.003 0.000 0.939 31 K HN 0.889 nan 8.250 nan 0.000 0.482 32 G N 1.964 110.763 108.800 -0.002 0.000 2.141 32 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.231 32 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.231 32 G C 0.166 175.059 174.900 -0.012 0.000 0.984 32 G CA 0.089 45.188 45.100 -0.002 0.000 0.660 32 G HN 0.938 nan 8.290 nan 0.000 0.525 33 D N -0.888 119.501 120.400 -0.019 0.000 3.039 33 D HA -0.171 4.469 4.640 -0.000 0.000 0.222 33 D C 1.070 177.337 176.300 -0.055 0.000 1.179 33 D CA 1.634 55.614 54.000 -0.033 0.000 0.880 33 D CB -0.201 40.586 40.800 -0.021 0.000 1.115 33 D HN 0.773 nan 8.370 nan 0.000 0.416 34 R N 0.488 120.957 120.500 -0.051 0.000 2.679 34 R HA 0.330 4.670 4.340 -0.000 0.000 0.269 34 R C 0.519 176.745 176.300 -0.123 0.000 1.076 34 R CA 0.213 56.255 56.100 -0.097 0.000 1.160 34 R CB 0.899 31.168 30.300 -0.053 0.000 1.054 34 R HN 0.158 nan 8.270 nan 0.000 0.507 35 E N 1.557 121.614 120.200 -0.238 0.000 2.272 35 E HA 0.336 4.686 4.350 -0.000 0.000 0.269 35 E C -1.608 174.780 176.600 -0.354 0.000 0.877 35 E CA -0.533 55.751 56.400 -0.194 0.000 0.755 35 E CB 1.061 30.678 29.700 -0.137 0.000 1.192 35 E HN 0.252 nan 8.360 nan 0.000 0.422 36 F N 2.112 122.033 119.950 -0.050 0.000 2.551 36 F HA 0.570 5.096 4.527 -0.000 0.000 0.316 36 F C -0.113 175.676 175.800 -0.018 0.000 1.089 36 F CA -0.639 57.344 58.000 -0.029 0.000 0.915 36 F CB 2.039 41.022 39.000 -0.028 0.000 1.186 36 F HN 0.285 nan 8.300 nan 0.000 0.456 37 R N 1.621 122.234 120.500 0.189 0.000 2.574 37 R HA 0.820 5.160 4.340 -0.000 0.000 0.288 37 R C -0.629 175.739 176.300 0.113 0.000 1.004 37 R CA -1.143 55.025 56.100 0.114 0.000 0.895 37 R CB 2.265 32.602 30.300 0.062 0.000 1.191 37 R HN 0.888 nan 8.270 nan 0.000 0.444 38 G N 0.585 109.437 108.800 0.086 0.000 2.342 38 G HA2 0.269 4.229 3.960 -0.000 0.000 0.297 38 G HA3 0.269 4.229 3.960 -0.000 0.000 0.297 38 G C -1.641 173.290 174.900 0.052 0.000 1.313 38 G CA -0.696 44.445 45.100 0.068 0.000 0.830 38 G HN 0.263 nan 8.290 nan 0.000 0.506 39 V N 0.969 120.909 119.914 0.043 0.000 2.432 39 V HA 0.362 4.482 4.120 -0.000 0.000 0.271 39 V C 0.444 176.563 176.094 0.043 0.000 1.046 39 V CA -0.468 61.856 62.300 0.040 0.000 0.945 39 V CB 1.083 32.926 31.823 0.033 0.000 0.992 39 V HN 0.688 nan 8.190 nan 0.000 0.471 40 L N 7.399 128.653 121.223 0.051 0.000 2.418 40 L HA 0.268 4.608 4.340 -0.000 0.000 0.274 40 L C 1.055 177.970 176.870 0.075 0.000 1.135 40 L CA 0.766 55.648 54.840 0.070 0.000 0.870 40 L CB 0.318 42.427 42.059 0.084 0.000 1.154 40 L HN 0.508 nan 8.230 nan 0.000 0.462 41 K N 2.257 122.697 120.400 0.067 0.000 2.329 41 K HA 0.312 4.632 4.320 -0.000 0.000 0.198 41 K C 0.345 176.969 176.600 0.041 0.000 1.085 41 K CA 0.347 56.662 56.287 0.045 0.000 0.961 41 K CB 0.349 32.862 32.500 0.022 0.000 0.971 41 K HN 0.597 nan 8.250 nan 0.000 0.502 42 S N -0.546 115.191 115.700 0.062 0.000 2.615 42 S HA 0.696 5.165 4.470 -0.000 0.000 0.269 42 S C -1.908 172.763 174.600 0.118 0.000 1.161 42 S CA -0.818 57.383 58.200 0.001 0.000 0.817 42 S CB 0.858 64.024 63.200 -0.056 0.000 1.131 42 S HN 0.144 nan 8.310 nan 0.000 0.467 43 F N 0.466 120.410 119.950 -0.010 0.000 2.799 43 F HA 0.738 5.265 4.527 -0.000 0.000 0.316 43 F C -1.545 174.245 175.800 -0.018 0.000 1.155 43 F CA -0.926 57.068 58.000 -0.010 0.000 0.916 43 F CB 0.256 39.251 39.000 -0.008 0.000 1.294 43 F HN 0.609 nan 8.300 nan 0.000 0.447 44 D N 1.307 121.840 120.400 0.222 0.000 2.687 44 D HA 0.407 5.047 4.640 -0.000 0.000 0.264 44 D C 1.056 177.448 176.300 0.155 0.000 1.091 44 D CA -0.420 53.624 54.000 0.074 0.000 1.123 44 D CB 0.662 41.464 40.800 0.003 0.000 1.407 44 D HN 0.918 nan 8.370 nan 0.000 0.591 45 L N -1.951 119.225 121.223 -0.078 0.000 2.191 45 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 45 L C 1.126 177.915 176.870 -0.135 0.000 1.103 45 L CA 1.137 55.901 54.840 -0.126 0.000 0.769 45 L CB -0.822 41.086 42.059 -0.250 0.000 0.908 45 L HN 0.330 nan 8.230 nan 0.000 0.438 46 H N 0.687 119.802 119.070 0.076 0.000 2.547 46 H HA 0.194 4.750 4.556 0.000 0.000 0.266 46 H C 1.139 176.499 175.328 0.052 0.000 0.988 46 H CA 0.593 56.671 56.048 0.050 0.000 1.147 46 H CB 0.054 29.837 29.762 0.035 0.000 1.365 46 H HN 0.445 nan 8.280 nan 0.000 0.589 47 M N -0.152 119.535 119.600 0.145 0.000 2.872 47 M HA -0.211 4.269 4.480 -0.000 0.000 0.200 47 M C -0.533 175.834 176.300 0.112 0.000 0.582 47 M CA 0.282 55.646 55.300 0.106 0.000 0.706 47 M CB -1.228 31.399 32.600 0.046 0.000 2.560 47 M HN 0.216 nan 8.290 nan 0.000 0.476 48 N N 1.965 120.751 118.700 0.143 0.000 2.508 48 N HA 0.656 5.396 4.740 -0.000 0.000 0.264 48 N C -0.329 175.250 175.510 0.115 0.000 1.216 48 N CA 0.261 53.370 53.050 0.099 0.000 0.943 48 N CB 0.895 39.440 38.487 0.098 0.000 1.113 48 N HN 0.367 nan 8.380 nan 0.000 0.447 49 L N -1.921 119.343 121.223 0.067 0.000 2.568 49 L HA 0.702 5.042 4.340 -0.000 0.000 0.257 49 L C -0.958 175.927 176.870 0.025 0.000 1.024 49 L CA -1.072 53.820 54.840 0.087 0.000 0.854 49 L CB 1.166 43.289 42.059 0.107 0.000 1.460 49 L HN 0.083 nan 8.230 nan 0.000 0.409 50 V N 1.880 121.814 119.914 0.034 0.000 2.495 50 V HA 0.638 4.758 4.120 -0.000 0.000 0.298 50 V C -0.321 175.778 176.094 0.008 0.000 1.031 50 V CA -0.370 61.931 62.300 0.001 0.000 0.871 50 V CB 1.641 33.464 31.823 0.000 0.000 0.988 50 V HN 0.661 nan 8.190 nan 0.000 0.432 51 L N 4.044 125.259 121.223 -0.014 0.000 2.362 51 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 51 L C -0.524 176.350 176.870 0.006 0.000 1.002 51 L CA -0.735 54.106 54.840 0.003 0.000 0.818 51 L CB 2.180 44.238 42.059 -0.002 0.000 1.298 51 L HN 0.515 nan 8.230 nan 0.000 0.420 52 N N 1.233 119.945 118.700 0.019 0.000 2.405 52 N HA 0.222 4.961 4.740 -0.000 0.000 0.299 52 N C -0.514 175.014 175.510 0.029 0.000 1.075 52 N CA -0.352 52.710 53.050 0.019 0.000 0.884 52 N CB 1.431 39.928 38.487 0.018 0.000 1.194 52 N HN 0.534 nan 8.380 nan 0.000 0.491 53 D N -0.782 119.635 120.400 0.029 0.000 2.772 53 D HA -0.173 4.467 4.640 -0.000 0.000 0.233 53 D C -0.257 176.076 176.300 0.055 0.000 1.143 53 D CA 0.635 54.657 54.000 0.037 0.000 0.700 53 D CB -0.946 39.873 40.800 0.031 0.000 1.076 53 D HN 0.660 nan 8.370 nan 0.000 0.430 54 A N 0.300 123.161 122.820 0.069 0.000 2.507 54 A HA 0.317 4.637 4.320 -0.000 0.000 0.235 54 A C 0.601 178.272 177.584 0.146 0.000 1.070 54 A CA 0.506 52.617 52.037 0.122 0.000 0.768 54 A CB 0.642 19.719 19.000 0.127 0.000 1.011 54 A HN 0.200 nan 8.150 nan 0.000 0.502 55 E N 0.171 120.478 120.200 0.178 0.000 2.290 55 E HA 0.317 4.667 4.350 -0.000 0.000 0.274 55 E C -1.147 175.465 176.600 0.019 0.000 0.889 55 E CA -0.519 55.938 56.400 0.095 0.000 0.760 55 E CB 2.212 31.935 29.700 0.038 0.000 1.206 55 E HN 0.763 nan 8.360 nan 0.000 0.419 56 E N 3.635 123.754 120.200 -0.135 0.000 2.231 56 E HA 0.443 4.793 4.350 -0.000 0.000 0.277 56 E C -1.044 175.361 176.600 -0.326 0.000 0.999 56 E CA -0.422 55.646 56.400 -0.554 0.000 0.827 56 E CB 0.927 30.253 29.700 -0.624 0.000 1.101 56 E HN 0.361 nan 8.360 nan 0.000 0.393 57 L N 2.715 123.728 121.223 -0.349 0.000 2.301 57 L HA 0.575 4.915 4.340 -0.000 0.000 0.264 57 L C -0.557 176.207 176.870 -0.176 0.000 1.016 57 L CA -0.824 53.899 54.840 -0.194 0.000 0.821 57 L CB 2.064 44.044 42.059 -0.132 0.000 1.346 57 L HN 0.588 nan 8.230 nan 0.000 0.429 58 E N 0.539 120.673 120.200 -0.111 0.000 2.294 58 E HA 0.140 4.489 4.350 -0.000 0.000 0.272 58 E C -1.233 175.334 176.600 -0.056 0.000 0.896 58 E CA -0.408 55.941 56.400 -0.085 0.000 0.802 58 E CB 1.838 31.491 29.700 -0.078 0.000 1.267 58 E HN 0.705 nan 8.360 nan 0.000 0.406 59 D N 2.429 122.803 120.400 -0.045 0.000 2.983 59 D HA -0.235 4.405 4.640 -0.000 0.000 0.225 59 D C 0.713 176.997 176.300 -0.025 0.000 1.174 59 D CA 2.206 56.189 54.000 -0.029 0.000 0.831 59 D CB -0.856 39.930 40.800 -0.024 0.000 1.104 59 D HN 0.947 nan 8.370 nan 0.000 0.421 60 G N -0.932 107.848 108.800 -0.032 0.000 2.159 60 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.227 60 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.227 60 G C -0.052 174.830 174.900 -0.029 0.000 0.986 60 G CA 0.395 45.480 45.100 -0.025 0.000 0.651 60 G HN 0.668 nan 8.290 nan 0.000 0.523 61 E N 0.206 120.383 120.200 -0.038 0.000 2.238 61 E HA 0.635 4.985 4.350 -0.000 0.000 0.267 61 E C 0.685 177.254 176.600 -0.050 0.000 0.887 61 E CA -0.590 55.789 56.400 -0.036 0.000 0.769 61 E CB 1.852 31.534 29.700 -0.029 0.000 1.187 61 E HN 0.433 nan 8.360 nan 0.000 0.416 62 V N 3.437 123.325 119.914 -0.043 0.000 3.209 62 V HA 0.053 4.173 4.120 -0.000 0.000 0.305 62 V C 0.706 176.768 176.094 -0.054 0.000 1.127 62 V CA 1.106 63.376 62.300 -0.051 0.000 1.235 62 V CB 0.998 32.803 31.823 -0.030 0.000 0.987 62 V HN 1.010 nan 8.190 nan 0.000 0.499 63 T N 1.503 116.018 114.554 -0.066 0.000 3.177 63 T HA 0.229 4.579 4.350 -0.000 0.000 0.262 63 T C 0.466 175.146 174.700 -0.033 0.000 0.959 63 T CA -0.006 62.060 62.100 -0.056 0.000 0.996 63 T CB 0.373 69.190 68.868 -0.085 0.000 1.185 63 T HN 0.632 nan 8.240 nan 0.000 0.486 64 R N 0.697 121.178 120.500 -0.031 0.000 2.707 64 R HA 0.551 4.891 4.340 -0.000 0.000 0.272 64 R C -1.800 174.517 176.300 0.029 0.000 1.011 64 R CA -0.727 55.377 56.100 0.008 0.000 0.893 64 R CB 1.368 31.687 30.300 0.031 0.000 1.233 64 R HN -0.085 nan 8.270 nan 0.000 0.464 65 R N 3.453 123.977 120.500 0.039 0.000 2.445 65 R HA 0.510 4.850 4.340 -0.000 0.000 0.308 65 R C -0.877 175.460 176.300 0.061 0.000 0.961 65 R CA -0.694 55.435 56.100 0.049 0.000 0.862 65 R CB 1.259 31.578 30.300 0.031 0.000 1.144 65 R HN 0.503 nan 8.270 nan 0.000 0.447 66 L N 0.243 121.512 121.223 0.077 0.000 2.362 66 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 66 L C 1.395 178.292 176.870 0.045 0.000 1.002 66 L CA -0.737 54.142 54.840 0.064 0.000 0.818 66 L CB 2.246 44.354 42.059 0.082 0.000 1.298 66 L HN 0.753 nan 8.230 nan 0.000 0.420 67 G N 0.591 109.409 108.800 0.029 0.000 2.492 67 G HA2 0.084 4.044 3.960 -0.000 0.000 0.214 67 G HA3 0.084 4.044 3.960 -0.000 0.000 0.214 67 G C 0.361 175.270 174.900 0.015 0.000 1.147 67 G CA 0.490 45.602 45.100 0.021 0.000 0.809 67 G HN 0.509 nan 8.290 nan 0.000 0.533 68 T N -0.812 113.747 114.554 0.008 0.000 3.295 68 T HA 0.464 4.814 4.350 -0.000 0.000 0.331 68 T C -1.768 172.920 174.700 -0.020 0.000 1.142 68 T CA -0.323 61.774 62.100 -0.004 0.000 1.078 68 T CB 2.437 71.302 68.868 -0.004 0.000 1.150 68 T HN 0.179 nan 8.240 nan 0.000 0.465 69 V N 4.155 124.044 119.914 -0.043 0.000 2.888 69 V HA 0.811 4.931 4.120 -0.000 0.000 0.309 69 V C -1.710 174.324 176.094 -0.100 0.000 1.114 69 V CA -0.964 61.285 62.300 -0.085 0.000 0.940 69 V CB 2.038 33.772 31.823 -0.148 0.000 1.021 69 V HN 0.780 nan 8.190 nan 0.000 0.426 70 L N 7.376 128.542 121.223 -0.096 0.000 2.272 70 L HA 0.665 5.005 4.340 -0.000 0.000 0.289 70 L C -0.625 176.175 176.870 -0.116 0.000 1.032 70 L CA 0.215 55.008 54.840 -0.079 0.000 0.810 70 L CB 1.036 43.067 42.059 -0.047 0.000 1.205 70 L HN 0.603 nan 8.230 nan 0.000 0.422 71 I N 5.242 125.740 120.570 -0.120 0.000 2.377 71 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 71 I C 0.233 176.313 176.117 -0.062 0.000 0.987 71 I CA -0.751 60.465 61.300 -0.140 0.000 1.185 71 I CB 1.192 39.078 38.000 -0.189 0.000 1.341 71 I HN 0.513 nan 8.210 nan 0.000 0.455 72 R N 3.677 124.147 120.500 -0.050 0.000 2.389 72 R HA 0.185 4.525 4.340 -0.000 0.000 0.295 72 R C 1.280 177.579 176.300 -0.001 0.000 1.075 72 R CA -0.025 56.066 56.100 -0.016 0.000 1.005 72 R CB 0.958 31.247 30.300 -0.019 0.000 0.987 72 R HN 0.919 nan 8.270 nan 0.000 0.452 73 G N 2.430 111.248 108.800 0.029 0.000 2.440 73 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 73 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 73 G C 1.077 175.993 174.900 0.027 0.000 1.154 73 G CA 0.974 46.099 45.100 0.041 0.000 0.767 73 G HN 0.835 nan 8.290 nan 0.000 0.552 74 D N 0.922 121.333 120.400 0.019 0.000 2.315 74 D HA -0.129 4.511 4.640 -0.000 0.000 0.211 74 D C 1.371 177.676 176.300 0.008 0.000 0.977 74 D CA 0.855 54.862 54.000 0.012 0.000 0.894 74 D CB -0.423 40.376 40.800 -0.001 0.000 0.910 74 D HN 0.261 nan 8.370 nan 0.000 0.490 75 N N 0.002 118.704 118.700 0.004 0.000 2.280 75 N HA 0.125 4.865 4.740 -0.000 0.000 0.192 75 N C 0.384 175.894 175.510 -0.000 0.000 1.109 75 N CA -0.069 52.984 53.050 0.003 0.000 0.855 75 N CB 1.045 39.535 38.487 0.005 0.000 0.974 75 N HN 0.370 nan 8.380 nan 0.000 0.482 76 I N 0.740 121.309 120.570 -0.002 0.000 2.428 76 I HA 0.044 4.214 4.170 -0.000 0.000 0.289 76 I C 1.405 177.515 176.117 -0.011 0.000 1.019 76 I CA -0.320 60.971 61.300 -0.015 0.000 1.351 76 I CB 1.746 39.741 38.000 -0.009 0.000 1.412 76 I HN -0.245 nan 8.210 nan 0.000 0.513 77 V N 5.971 125.856 119.914 -0.049 0.000 2.490 77 V HA 0.002 4.121 4.120 -0.000 0.000 0.238 77 V C -0.266 175.884 176.094 0.093 0.000 1.056 77 V CA 0.854 63.153 62.300 -0.001 0.000 1.075 77 V CB -0.150 31.648 31.823 -0.042 0.000 0.746 77 V HN 0.778 nan 8.190 nan 0.000 0.479 78 Y N -2.086 118.220 120.300 0.011 0.000 2.638 78 Y HA 0.775 5.325 4.550 0.000 0.000 0.335 78 Y C -1.318 174.583 175.900 0.001 0.000 1.155 78 Y CA -2.310 55.790 58.100 0.000 0.000 1.046 78 Y CB 1.065 39.524 38.460 -0.002 0.000 1.303 78 Y HN -0.027 nan 8.280 nan 0.000 0.460 79 I N 2.417 123.156 120.570 0.282 0.000 2.447 79 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 79 I C -0.694 175.535 176.117 0.188 0.000 1.023 79 I CA -0.780 60.620 61.300 0.166 0.000 1.083 79 I CB 2.127 40.149 38.000 0.038 0.000 1.245 79 I HN 0.689 nan 8.210 nan 0.000 0.434 80 S N 7.496 123.316 115.700 0.201 0.000 2.566 80 S HA 0.564 5.034 4.470 -0.000 0.000 0.324 80 S C -2.383 172.257 174.600 0.068 0.000 1.081 80 S CA -1.396 56.875 58.200 0.119 0.000 1.105 80 S CB 0.945 64.231 63.200 0.143 0.000 0.981 80 S HN 0.232 nan 8.310 nan 0.000 0.464 81 P HA 0.000 nan 4.420 nan 0.000 0.216 81 P CA 0.000 63.113 63.100 0.022 0.000 0.800 81 P CB 0.000 31.703 31.700 0.005 0.000 0.726