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_A DATA FIRST_RESID 8 DATA SEQUENCE RVNVQRPLDA LGNSLNSPVI IKLKGDREFR GVLKSFDLHM NLVLNDAEEL DATA SEQUENCE EDGEVTRRLG TVLIRGDNIV YISP 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 8 R HA 0.000 nan 4.340 nan 0.000 0.000 8 R C 0.000 176.298 176.300 -0.003 0.000 0.000 8 R CA 0.000 56.098 56.100 -0.003 0.000 0.000 8 R CB 0.000 30.297 30.300 -0.005 0.000 0.000 9 V N -1.050 118.862 119.914 -0.004 0.000 3.023 9 V HA 0.475 4.595 4.120 0.000 0.000 0.294 9 V C -1.182 174.910 176.094 -0.003 0.000 1.324 9 V CA -1.232 61.065 62.300 -0.004 0.000 0.979 9 V CB 1.631 33.448 31.823 -0.011 0.000 1.093 9 V HN 0.167 nan 8.190 nan 0.000 0.434 10 N N 2.497 121.197 118.700 0.000 0.000 2.454 10 N HA 0.066 4.806 4.740 0.000 0.000 0.254 10 N C 1.314 176.823 175.510 -0.001 0.000 1.228 10 N CA 0.766 53.817 53.050 0.001 0.000 0.900 10 N CB 1.958 40.448 38.487 0.004 0.000 1.089 10 N HN 1.470 nan 8.380 nan 0.000 0.449 11 V N 1.268 121.181 119.914 -0.001 0.000 3.241 11 V HA -0.113 4.007 4.120 0.000 0.000 0.269 11 V C 1.262 177.355 176.094 -0.001 0.000 1.151 11 V CA 1.409 63.708 62.300 -0.003 0.000 1.158 11 V CB -0.575 31.246 31.823 -0.002 0.000 0.764 11 V HN 0.658 nan 8.190 nan 0.000 0.508 12 Q N 0.154 119.954 119.800 0.000 0.000 2.217 12 Q HA 0.350 4.690 4.340 0.000 0.000 0.217 12 Q C 0.394 176.396 176.000 0.003 0.000 0.844 12 Q CA -0.090 55.714 55.803 0.002 0.000 0.957 12 Q CB 0.679 29.419 28.738 0.003 0.000 1.127 12 Q HN 0.632 nan 8.270 nan 0.000 0.503 13 R N 1.368 121.869 120.500 0.002 0.000 2.868 13 R HA 0.182 4.522 4.340 0.000 0.000 0.289 13 R C -2.026 174.271 176.300 -0.004 0.000 1.443 13 R CA -1.289 54.814 56.100 0.004 0.000 1.651 13 R CB 0.655 30.961 30.300 0.010 0.000 1.242 13 R HN 0.016 nan 8.270 nan 0.000 0.621 14 P HA -0.175 nan 4.420 nan 0.000 0.216 14 P C 1.000 178.279 177.300 -0.035 0.000 1.150 14 P CA 0.913 64.002 63.100 -0.018 0.000 0.837 14 P CB 0.373 32.065 31.700 -0.013 0.000 0.786 15 L N 0.345 121.549 121.223 -0.032 0.000 2.353 15 L HA -0.103 4.237 4.340 0.000 0.000 0.220 15 L C 1.736 178.551 176.870 -0.091 0.000 1.133 15 L CA 1.625 56.426 54.840 -0.065 0.000 0.798 15 L CB -1.711 40.340 42.059 -0.015 0.000 0.922 15 L HN -0.096 nan 8.230 nan 0.000 0.445 16 D N -0.625 119.755 120.400 -0.033 0.000 2.350 16 D HA -0.061 4.579 4.640 0.000 0.000 0.216 16 D C 2.179 178.447 176.300 -0.054 0.000 0.968 16 D CA 0.985 54.979 54.000 -0.010 0.000 0.894 16 D CB 0.138 40.946 40.800 0.013 0.000 0.909 16 D HN 0.310 nan 8.370 nan 0.000 0.520 17 A N 0.125 122.893 122.820 -0.087 0.000 2.015 17 A HA -0.087 4.234 4.320 0.000 0.000 0.219 17 A C 2.219 179.710 177.584 -0.156 0.000 1.163 17 A CA 0.627 52.610 52.037 -0.090 0.000 0.646 17 A CB -0.464 18.491 19.000 -0.076 0.000 0.806 17 A HN 0.232 nan 8.150 nan 0.000 0.448 18 L N -0.867 120.166 121.223 -0.317 0.000 2.056 18 L HA -0.099 4.241 4.340 0.000 0.000 0.207 18 L C 2.846 179.494 176.870 -0.370 0.000 1.078 18 L CA 1.075 55.562 54.840 -0.589 0.000 0.749 18 L CB -0.854 40.351 42.059 -1.423 0.000 0.901 18 L HN 0.472 nan 8.230 nan 0.000 0.433 19 G N 0.060 108.777 108.800 -0.138 0.000 2.442 19 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 19 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 19 G C 1.312 176.268 174.900 0.094 0.000 1.141 19 G CA 0.722 45.944 45.100 0.204 0.000 0.763 19 G HN 0.339 nan 8.290 nan 0.000 0.554 20 N N 0.645 119.356 118.700 0.020 0.000 2.453 20 N HA -0.022 4.718 4.740 0.000 0.000 0.183 20 N C 1.877 177.396 175.510 0.015 0.000 1.041 20 N CA 0.806 53.865 53.050 0.015 0.000 0.900 20 N CB 0.051 38.536 38.487 -0.004 0.000 0.961 20 N HN 0.204 nan 8.380 nan 0.000 0.443 21 S N -0.053 115.650 115.700 0.005 0.000 2.540 21 S HA 0.263 4.733 4.470 0.000 0.000 0.218 21 S C 0.634 175.263 174.600 0.049 0.000 0.977 21 S CA -0.413 57.795 58.200 0.014 0.000 0.918 21 S CB 0.545 63.737 63.200 -0.013 0.000 0.806 21 S HN 0.203 nan 8.310 nan 0.000 0.496 22 L N 2.953 124.230 121.223 0.091 0.000 2.593 22 L HA -0.029 4.311 4.340 0.000 0.000 0.287 22 L C 0.343 177.255 176.870 0.070 0.000 1.243 22 L CA 0.071 54.980 54.840 0.116 0.000 0.890 22 L CB -0.035 42.109 42.059 0.141 0.000 1.134 22 L HN 0.333 nan 8.230 nan 0.000 0.502 23 N N 0.719 119.457 118.700 0.063 0.000 2.714 23 N HA -0.175 4.565 4.740 0.000 0.000 0.250 23 N C -0.566 174.966 175.510 0.037 0.000 1.117 23 N CA 1.085 54.161 53.050 0.043 0.000 0.719 23 N CB -0.928 37.581 38.487 0.035 0.000 1.081 23 N HN 0.559 nan 8.380 nan 0.000 0.557 24 S N -0.304 115.420 115.700 0.039 0.000 2.599 24 S HA 0.651 5.121 4.470 0.000 0.000 0.287 24 S C -2.549 172.071 174.600 0.033 0.000 1.105 24 S CA -1.048 57.170 58.200 0.031 0.000 0.899 24 S CB 3.019 66.236 63.200 0.027 0.000 1.100 24 S HN -0.130 nan 8.310 nan 0.000 0.482 25 P HA 0.337 nan 4.420 nan 0.000 0.271 25 P C -0.956 176.365 177.300 0.035 0.000 1.218 25 P CA -0.339 62.781 63.100 0.034 0.000 0.780 25 P CB 0.539 32.257 31.700 0.030 0.000 0.901 26 V N 0.139 120.079 119.914 0.043 0.000 3.181 26 V HA 0.625 4.745 4.120 0.000 0.000 0.308 26 V C -1.012 175.121 176.094 0.065 0.000 1.214 26 V CA -1.028 61.300 62.300 0.047 0.000 1.053 26 V CB 2.144 33.989 31.823 0.037 0.000 1.069 26 V HN 0.246 nan 8.190 nan 0.000 0.441 27 I N 2.793 123.412 120.570 0.081 0.000 2.418 27 I HA 0.525 4.695 4.170 0.000 0.000 0.287 27 I C -1.090 175.085 176.117 0.096 0.000 1.008 27 I CA -0.593 60.767 61.300 0.099 0.000 1.104 27 I CB 1.882 39.960 38.000 0.131 0.000 1.264 27 I HN 0.431 nan 8.210 nan 0.000 0.438 28 I N 5.653 126.267 120.570 0.073 0.000 2.378 28 I HA 0.370 4.540 4.170 0.000 0.000 0.291 28 I C -0.186 175.893 176.117 -0.064 0.000 0.992 28 I CA -0.923 60.387 61.300 0.017 0.000 1.154 28 I CB 1.446 39.479 38.000 0.056 0.000 1.315 28 I HN 0.445 nan 8.210 nan 0.000 0.448 29 K N 7.058 127.250 120.400 -0.346 0.000 2.265 29 K HA 0.677 4.997 4.320 0.000 0.000 0.267 29 K C -1.147 175.293 176.600 -0.267 0.000 0.994 29 K CA -0.239 55.762 56.287 -0.476 0.000 0.860 29 K CB 0.925 32.641 32.500 -1.307 0.000 1.099 29 K HN 0.539 nan 8.250 nan 0.000 0.448 30 L N 2.984 124.156 121.223 -0.084 0.000 2.331 30 L HA 0.514 4.854 4.340 0.000 0.000 0.268 30 L C 0.286 177.141 176.870 -0.025 0.000 1.015 30 L CA -1.379 53.447 54.840 -0.023 0.000 0.807 30 L CB 1.323 43.429 42.059 0.079 0.000 1.293 30 L HN 0.523 nan 8.230 nan 0.000 0.451 31 K N 0.414 120.809 120.400 -0.008 0.000 2.469 31 K HA 0.207 4.527 4.320 0.000 0.000 0.274 31 K C 0.805 177.410 176.600 0.008 0.000 0.983 31 K CA 0.853 57.139 56.287 -0.001 0.000 0.974 31 K CB 0.113 32.615 32.500 0.004 0.000 0.913 31 K HN 0.904 nan 8.250 nan 0.000 0.493 32 G N 2.044 110.847 108.800 0.005 0.000 2.137 32 G HA2 -0.289 3.671 3.960 0.000 0.000 0.237 32 G HA3 -0.289 3.671 3.960 0.000 0.000 0.237 32 G C -0.007 174.892 174.900 -0.003 0.000 1.002 32 G CA 0.256 45.359 45.100 0.005 0.000 0.702 32 G HN 0.912 nan 8.290 nan 0.000 0.515 33 D N -1.353 119.042 120.400 -0.010 0.000 2.708 33 D HA -0.199 4.442 4.640 0.000 0.000 0.236 33 D C 0.513 176.789 176.300 -0.040 0.000 1.146 33 D CA 1.868 55.855 54.000 -0.021 0.000 0.662 33 D CB -0.496 40.296 40.800 -0.012 0.000 1.059 33 D HN 1.077 nan 8.370 nan 0.000 0.428 34 R N 0.565 121.043 120.500 -0.037 0.000 2.604 34 R HA 0.600 4.940 4.340 0.000 0.000 0.287 34 R C -0.545 175.696 176.300 -0.098 0.000 0.970 34 R CA -0.702 55.353 56.100 -0.076 0.000 0.946 34 R CB 1.189 31.491 30.300 0.003 0.000 1.127 34 R HN 0.260 nan 8.270 nan 0.000 0.473 35 E N 3.390 123.440 120.200 -0.249 0.000 2.272 35 E HA 0.337 4.687 4.350 0.000 0.000 0.269 35 E C -1.709 174.650 176.600 -0.402 0.000 0.877 35 E CA -0.608 55.678 56.400 -0.189 0.000 0.755 35 E CB 1.202 30.828 29.700 -0.124 0.000 1.192 35 E HN 0.403 nan 8.360 nan 0.000 0.422 36 F N 1.919 121.843 119.950 -0.044 0.000 2.563 36 F HA 0.597 5.124 4.527 -0.000 0.000 0.316 36 F C 0.141 175.933 175.800 -0.013 0.000 1.076 36 F CA -0.834 57.152 58.000 -0.024 0.000 0.921 36 F CB 2.106 41.092 39.000 -0.024 0.000 1.209 36 F HN 0.231 nan 8.300 nan 0.000 0.462 37 R N 1.092 121.690 120.500 0.163 0.000 2.673 37 R HA 0.836 5.177 4.340 0.000 0.000 0.281 37 R C -0.631 175.730 176.300 0.102 0.000 0.991 37 R CA -1.170 54.991 56.100 0.102 0.000 0.896 37 R CB 2.403 32.736 30.300 0.055 0.000 1.201 37 R HN 0.919 nan 8.270 nan 0.000 0.457 38 G N 0.440 109.287 108.800 0.080 0.000 2.342 38 G HA2 0.270 4.230 3.960 0.000 0.000 0.297 38 G HA3 0.270 4.230 3.960 0.000 0.000 0.297 38 G C -1.713 173.218 174.900 0.052 0.000 1.313 38 G CA -0.687 44.452 45.100 0.066 0.000 0.830 38 G HN 0.279 nan 8.290 nan 0.000 0.506 39 V N 0.891 120.832 119.914 0.045 0.000 2.432 39 V HA 0.433 4.553 4.120 0.000 0.000 0.275 39 V C 0.389 176.511 176.094 0.046 0.000 1.043 39 V CA -0.533 61.792 62.300 0.042 0.000 0.925 39 V CB 1.143 32.987 31.823 0.035 0.000 0.985 39 V HN 0.720 nan 8.190 nan 0.000 0.466 40 L N 6.946 128.201 121.223 0.053 0.000 2.410 40 L HA 0.317 4.657 4.340 0.000 0.000 0.273 40 L C 0.971 177.889 176.870 0.080 0.000 1.144 40 L CA 0.813 55.696 54.840 0.071 0.000 0.863 40 L CB 0.407 42.513 42.059 0.079 0.000 1.140 40 L HN 0.514 nan 8.230 nan 0.000 0.463 41 K N 2.282 122.729 120.400 0.078 0.000 2.435 41 K HA 0.327 4.647 4.320 0.000 0.000 0.199 41 K C 0.041 176.674 176.600 0.056 0.000 1.153 41 K CA 0.251 56.573 56.287 0.058 0.000 0.974 41 K CB 0.585 33.104 32.500 0.033 0.000 0.997 41 K HN 0.600 nan 8.250 nan 0.000 0.547 42 S N -0.174 115.579 115.700 0.088 0.000 2.578 42 S HA 0.655 5.125 4.470 0.000 0.000 0.272 42 S C -1.998 172.688 174.600 0.144 0.000 1.145 42 S CA -0.834 57.382 58.200 0.026 0.000 0.835 42 S CB 0.731 63.911 63.200 -0.032 0.000 1.104 42 S HN 0.148 nan 8.310 nan 0.000 0.458 43 F N 0.763 120.708 119.950 -0.008 0.000 2.725 43 F HA 0.738 5.265 4.527 -0.000 0.000 0.309 43 F C -1.291 174.499 175.800 -0.016 0.000 1.132 43 F CA -0.875 57.119 58.000 -0.009 0.000 0.957 43 F CB 0.277 39.273 39.000 -0.007 0.000 1.286 43 F HN 0.605 nan 8.300 nan 0.000 0.440 44 D N 1.884 122.386 120.400 0.170 0.000 2.689 44 D HA 0.403 5.043 4.640 0.000 0.000 0.255 44 D C 1.050 177.421 176.300 0.118 0.000 1.113 44 D CA -0.407 53.617 54.000 0.040 0.000 1.115 44 D CB 0.584 41.376 40.800 -0.014 0.000 1.334 44 D HN 0.896 nan 8.370 nan 0.000 0.621 45 L N -2.116 119.051 121.223 -0.093 0.000 2.275 45 L HA 0.051 4.391 4.340 0.000 0.000 0.215 45 L C 1.096 177.884 176.870 -0.136 0.000 1.119 45 L CA 1.038 55.801 54.840 -0.128 0.000 0.790 45 L CB -0.670 41.246 42.059 -0.238 0.000 0.919 45 L HN 0.309 nan 8.230 nan 0.000 0.443 46 H N 0.655 119.765 119.070 0.067 0.000 2.539 46 H HA 0.221 4.777 4.556 0.000 0.000 0.267 46 H C 1.114 176.469 175.328 0.045 0.000 0.982 46 H CA 0.704 56.778 56.048 0.043 0.000 1.146 46 H CB 0.228 30.007 29.762 0.028 0.000 1.382 46 H HN 0.440 nan 8.280 nan 0.000 0.577 47 M N -0.423 119.266 119.600 0.148 0.000 2.976 47 M HA -0.196 4.284 4.480 0.000 0.000 0.206 47 M C -0.584 175.781 176.300 0.108 0.000 0.591 47 M CA 0.183 55.548 55.300 0.108 0.000 0.777 47 M CB -1.245 31.390 32.600 0.057 0.000 2.782 47 M HN 0.157 nan 8.290 nan 0.000 0.331 48 N N 2.344 121.126 118.700 0.136 0.000 2.492 48 N HA 0.600 5.340 4.740 0.000 0.000 0.262 48 N C -0.380 175.193 175.510 0.104 0.000 1.202 48 N CA 0.343 53.449 53.050 0.092 0.000 0.926 48 N CB 0.784 39.328 38.487 0.095 0.000 1.078 48 N HN 0.395 nan 8.380 nan 0.000 0.454 49 L N -1.483 119.776 121.223 0.061 0.000 2.479 49 L HA 0.745 5.086 4.340 0.000 0.000 0.255 49 L C -0.908 175.979 176.870 0.028 0.000 1.026 49 L CA -1.072 53.817 54.840 0.082 0.000 0.842 49 L CB 1.322 43.439 42.059 0.097 0.000 1.444 49 L HN 0.070 nan 8.230 nan 0.000 0.409 50 V N 1.979 121.917 119.914 0.042 0.000 2.540 50 V HA 0.607 4.727 4.120 0.000 0.000 0.302 50 V C -0.250 175.858 176.094 0.023 0.000 1.035 50 V CA -0.355 61.953 62.300 0.014 0.000 0.873 50 V CB 1.628 33.458 31.823 0.012 0.000 0.992 50 V HN 0.664 nan 8.190 nan 0.000 0.428 51 L N 3.892 125.119 121.223 0.007 0.000 2.342 51 L HA 0.668 5.008 4.340 0.000 0.000 0.271 51 L C -0.491 176.393 176.870 0.023 0.000 1.008 51 L CA -0.692 54.161 54.840 0.022 0.000 0.818 51 L CB 2.140 44.214 42.059 0.024 0.000 1.296 51 L HN 0.525 nan 8.230 nan 0.000 0.427 52 N N 0.444 119.163 118.700 0.031 0.000 2.335 52 N HA 0.275 5.015 4.740 0.000 0.000 0.304 52 N C -0.756 174.775 175.510 0.035 0.000 1.135 52 N CA -0.379 52.688 53.050 0.028 0.000 0.817 52 N CB 1.380 39.881 38.487 0.024 0.000 1.294 52 N HN 0.516 nan 8.380 nan 0.000 0.497 53 D N -1.068 119.352 120.400 0.033 0.000 2.751 53 D HA -0.186 4.454 4.640 0.000 0.000 0.233 53 D C -0.530 175.799 176.300 0.049 0.000 1.149 53 D CA 0.654 54.675 54.000 0.035 0.000 0.682 53 D CB -1.116 39.702 40.800 0.030 0.000 1.068 53 D HN 0.584 nan 8.370 nan 0.000 0.429 54 A N 0.362 123.219 122.820 0.062 0.000 2.407 54 A HA 0.434 4.754 4.320 0.000 0.000 0.248 54 A C 0.564 178.212 177.584 0.108 0.000 1.082 54 A CA 0.133 52.230 52.037 0.099 0.000 0.785 54 A CB 0.889 19.961 19.000 0.120 0.000 1.020 54 A HN 0.173 nan 8.150 nan 0.000 0.489 55 E N 0.335 120.604 120.200 0.115 0.000 2.317 55 E HA 0.378 4.728 4.350 0.000 0.000 0.270 55 E C -1.090 175.515 176.600 0.008 0.000 0.885 55 E CA -0.629 55.807 56.400 0.060 0.000 0.760 55 E CB 2.322 32.034 29.700 0.020 0.000 1.227 55 E HN 0.772 nan 8.360 nan 0.000 0.434 56 E N 2.796 122.929 120.200 -0.111 0.000 2.191 56 E HA 0.403 4.753 4.350 0.000 0.000 0.278 56 E C -1.365 175.067 176.600 -0.280 0.000 0.972 56 E CA -0.604 55.540 56.400 -0.427 0.000 0.804 56 E CB 0.746 30.148 29.700 -0.497 0.000 1.110 56 E HN 0.208 nan 8.360 nan 0.000 0.394 57 L N 3.060 124.099 121.223 -0.307 0.000 2.319 57 L HA 0.551 4.891 4.340 0.000 0.000 0.267 57 L C -0.670 176.101 176.870 -0.165 0.000 1.011 57 L CA -0.510 54.224 54.840 -0.175 0.000 0.818 57 L CB 2.027 44.017 42.059 -0.114 0.000 1.316 57 L HN 0.638 nan 8.230 nan 0.000 0.432 58 E N 0.376 120.514 120.200 -0.104 0.000 2.343 58 E HA 0.280 4.630 4.350 0.000 0.000 0.288 58 E C -1.270 175.299 176.600 -0.051 0.000 0.907 58 E CA -0.434 55.917 56.400 -0.080 0.000 0.792 58 E CB 1.488 31.140 29.700 -0.080 0.000 1.275 58 E HN 0.651 nan 8.360 nan 0.000 0.402 59 D N 1.603 121.980 120.400 -0.038 0.000 3.077 59 D HA -0.232 4.408 4.640 0.000 0.000 0.217 59 D C 0.794 177.081 176.300 -0.021 0.000 1.162 59 D CA 2.139 56.124 54.000 -0.024 0.000 0.943 59 D CB -0.719 40.068 40.800 -0.022 0.000 1.122 59 D HN 0.902 nan 8.370 nan 0.000 0.413 60 G N -1.200 107.584 108.800 -0.026 0.000 2.179 60 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 60 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 60 G C -0.058 174.828 174.900 -0.024 0.000 0.990 60 G CA 0.131 45.219 45.100 -0.020 0.000 0.646 60 G HN 0.349 nan 8.290 nan 0.000 0.517 61 E N -0.307 119.874 120.200 -0.032 0.000 2.222 61 E HA 0.603 4.953 4.350 0.000 0.000 0.267 61 E C 0.292 176.866 176.600 -0.045 0.000 0.884 61 E CA -0.629 55.753 56.400 -0.031 0.000 0.764 61 E CB 2.142 31.827 29.700 -0.025 0.000 1.169 61 E HN 0.265 nan 8.360 nan 0.000 0.413 62 V N 3.108 122.999 119.914 -0.038 0.000 2.493 62 V HA 0.009 4.130 4.120 0.000 0.000 0.292 62 V C 1.392 177.458 176.094 -0.046 0.000 1.016 62 V CA 1.153 63.425 62.300 -0.046 0.000 1.097 62 V CB 0.457 32.264 31.823 -0.027 0.000 0.947 62 V HN 0.983 nan 8.190 nan 0.000 0.479 63 T N 2.423 116.938 114.554 -0.065 0.000 3.037 63 T HA 0.280 4.630 4.350 0.000 0.000 0.251 63 T C 0.696 175.373 174.700 -0.039 0.000 1.079 63 T CA 0.056 62.124 62.100 -0.054 0.000 1.067 63 T CB 0.391 69.216 68.868 -0.072 0.000 0.948 63 T HN 0.529 nan 8.240 nan 0.000 0.496 64 R N 0.062 120.538 120.500 -0.039 0.000 2.663 64 R HA 0.537 4.877 4.340 0.000 0.000 0.267 64 R C -1.766 174.539 176.300 0.008 0.000 1.038 64 R CA -0.791 55.304 56.100 -0.009 0.000 0.886 64 R CB 2.284 32.587 30.300 0.006 0.000 1.249 64 R HN 0.131 nan 8.270 nan 0.000 0.463 65 R N 3.384 123.898 120.500 0.024 0.000 2.388 65 R HA 0.328 4.668 4.340 0.000 0.000 0.314 65 R C -0.144 176.185 176.300 0.048 0.000 0.959 65 R CA -0.258 55.863 56.100 0.034 0.000 0.851 65 R CB 0.716 31.029 30.300 0.023 0.000 1.168 65 R HN 0.593 nan 8.270 nan 0.000 0.472 66 L N 3.793 125.059 121.223 0.072 0.000 2.616 66 L HA 0.331 4.671 4.340 0.000 0.000 0.229 66 L C 1.422 178.322 176.870 0.050 0.000 1.110 66 L CA 0.465 55.347 54.840 0.071 0.000 0.884 66 L CB 0.194 42.319 42.059 0.111 0.000 1.115 66 L HN 1.097 nan 8.230 nan 0.000 0.481 67 G N 0.704 109.531 108.800 0.046 0.000 2.596 67 G HA2 -0.326 3.634 3.960 0.000 0.000 0.304 67 G HA3 -0.326 3.634 3.960 0.000 0.000 0.304 67 G C 0.206 175.125 174.900 0.031 0.000 1.189 67 G CA 0.262 45.382 45.100 0.034 0.000 0.986 67 G HN 0.181 nan 8.290 nan 0.000 0.548 68 T N 0.706 115.273 114.554 0.021 0.000 2.869 68 T HA 0.527 4.877 4.350 0.000 0.000 0.295 68 T C -0.247 174.455 174.700 0.004 0.000 0.987 68 T CA 0.632 62.740 62.100 0.013 0.000 1.109 68 T CB 1.586 70.459 68.868 0.008 0.000 0.932 68 T HN 1.635 nan 8.240 nan 0.000 0.518 69 V N 4.484 124.391 119.914 -0.010 0.000 2.924 69 V HA 0.601 4.721 4.120 0.000 0.000 0.300 69 V C -1.798 174.260 176.094 -0.060 0.000 1.227 69 V CA -1.057 61.219 62.300 -0.040 0.000 0.954 69 V CB 2.092 33.879 31.823 -0.061 0.000 1.055 69 V HN 0.739 nan 8.190 nan 0.000 0.429 70 L N 7.651 128.835 121.223 -0.065 0.000 2.272 70 L HA 0.702 5.042 4.340 0.000 0.000 0.289 70 L C -0.763 176.046 176.870 -0.102 0.000 1.032 70 L CA 0.256 55.060 54.840 -0.061 0.000 0.810 70 L CB 1.038 43.075 42.059 -0.036 0.000 1.205 70 L HN 0.604 nan 8.230 nan 0.000 0.422 71 I N 5.324 125.825 120.570 -0.116 0.000 2.354 71 I HA 0.433 4.603 4.170 0.000 0.000 0.292 71 I C 0.225 176.293 176.117 -0.081 0.000 0.989 71 I CA -0.710 60.495 61.300 -0.158 0.000 1.188 71 I CB 1.152 39.012 38.000 -0.233 0.000 1.342 71 I HN 0.536 nan 8.210 nan 0.000 0.457 72 R N 3.876 124.332 120.500 -0.073 0.000 2.347 72 R HA 0.170 4.510 4.340 0.000 0.000 0.304 72 R C 1.306 177.593 176.300 -0.022 0.000 1.072 72 R CA -0.045 56.034 56.100 -0.034 0.000 0.980 72 R CB 0.932 31.211 30.300 -0.036 0.000 0.986 72 R HN 0.923 nan 8.270 nan 0.000 0.448 73 G N 2.560 111.369 108.800 0.014 0.000 2.450 73 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 73 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 73 G C 1.026 175.935 174.900 0.016 0.000 1.130 73 G CA 0.932 46.049 45.100 0.028 0.000 0.760 73 G HN 0.810 nan 8.290 nan 0.000 0.557 74 D N 0.560 120.964 120.400 0.007 0.000 2.378 74 D HA -0.070 4.570 4.640 0.000 0.000 0.222 74 D C 1.274 177.571 176.300 -0.004 0.000 0.980 74 D CA 0.519 54.520 54.000 0.002 0.000 0.907 74 D CB -0.435 40.359 40.800 -0.010 0.000 0.899 74 D HN 0.267 nan 8.370 nan 0.000 0.527 75 N N 0.148 118.840 118.700 -0.012 0.000 2.299 75 N HA 0.133 4.873 4.740 0.000 0.000 0.187 75 N C 0.529 176.030 175.510 -0.016 0.000 1.099 75 N CA -0.106 52.936 53.050 -0.013 0.000 0.867 75 N CB 1.210 39.684 38.487 -0.022 0.000 0.974 75 N HN 0.330 nan 8.380 nan 0.000 0.477 76 I N 0.928 121.487 120.570 -0.018 0.000 2.474 76 I HA 0.032 4.202 4.170 0.000 0.000 0.287 76 I C 1.372 177.478 176.117 -0.019 0.000 1.048 76 I CA -0.271 61.012 61.300 -0.028 0.000 1.383 76 I CB 1.685 39.672 38.000 -0.022 0.000 1.412 76 I HN -0.246 nan 8.210 nan 0.000 0.531 77 V N 5.901 125.782 119.914 -0.054 0.000 2.627 77 V HA 0.041 4.161 4.120 0.000 0.000 0.239 77 V C -0.307 175.838 176.094 0.085 0.000 1.077 77 V CA 0.745 63.040 62.300 -0.008 0.000 1.103 77 V CB -0.012 31.778 31.823 -0.054 0.000 0.802 77 V HN 0.783 nan 8.190 nan 0.000 0.482 78 Y N -2.049 118.260 120.300 0.014 0.000 2.656 78 Y HA 0.789 5.339 4.550 0.000 0.000 0.334 78 Y C -1.342 174.560 175.900 0.003 0.000 1.179 78 Y CA -2.335 55.767 58.100 0.003 0.000 1.050 78 Y CB 1.056 39.517 38.460 0.002 0.000 1.308 78 Y HN -0.035 nan 8.280 nan 0.000 0.456 79 I N 2.175 122.934 120.570 0.316 0.000 2.582 79 I HA 0.622 4.792 4.170 0.000 0.000 0.292 79 I C -0.862 175.367 176.117 0.187 0.000 1.066 79 I CA -0.784 60.630 61.300 0.190 0.000 1.053 79 I CB 2.305 40.332 38.000 0.046 0.000 1.241 79 I HN 0.727 nan 8.210 nan 0.000 0.421 80 S N 6.591 122.391 115.700 0.168 0.000 2.540 80 S HA 0.666 5.136 4.470 0.000 0.000 0.275 80 S C -2.736 171.899 174.600 0.058 0.000 1.123 80 S CA -1.295 56.958 58.200 0.088 0.000 0.907 80 S CB 1.978 65.227 63.200 0.081 0.000 1.081 80 S HN 0.213 nan 8.310 nan 0.000 0.476 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P CA 0.000 63.112 63.100 0.020 0.000 0.000 81 P CB 0.000 31.704 31.700 0.006 0.000 0.000