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 2djw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MITAFVLIRP RGNRVQALGE AIAELPQVAE VYSVTGPYDL VALVRLKDVE DATA SEQUENCE ELDDVVTQGI LSLEGVERTE TLLAFRAYPR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 I N 2.574 123.130 120.570 -0.024 0.000 2.440 2 I HA 0.466 4.638 4.170 0.004 0.000 0.294 2 I C 0.198 176.282 176.117 -0.056 0.000 0.995 2 I CA -0.406 60.880 61.300 -0.023 0.000 1.306 2 I CB 1.825 39.823 38.000 -0.004 0.000 1.407 2 I HN 0.567 nan 8.210 nan 0.000 0.501 3 T N 4.929 119.438 114.554 -0.075 0.000 2.867 3 T HA 0.714 5.067 4.350 0.004 0.000 0.282 3 T C -0.342 174.253 174.700 -0.175 0.000 1.000 3 T CA -0.524 61.478 62.100 -0.164 0.000 1.042 3 T CB 1.605 70.350 68.868 -0.206 0.000 0.973 3 T HN 0.715 nan 8.240 nan 0.000 0.465 4 A N 2.207 124.857 122.820 -0.284 0.000 2.515 4 A HA 0.820 5.142 4.320 0.004 0.000 0.298 4 A C -1.597 175.747 177.584 -0.400 0.000 1.059 4 A CA -0.771 51.146 52.037 -0.200 0.000 0.698 4 A CB 1.074 20.030 19.000 -0.073 0.000 1.289 4 A HN 0.724 nan 8.150 nan 0.000 0.404 5 F N 1.422 121.363 119.950 -0.015 0.000 2.375 5 F HA 0.482 5.011 4.527 0.003 0.000 0.361 5 F C 0.005 175.777 175.800 -0.047 0.000 1.117 5 F CA -0.607 57.380 58.000 -0.022 0.000 1.037 5 F CB 2.087 41.071 39.000 -0.028 0.000 1.192 5 F HN 0.248 nan 8.300 nan 0.000 0.452 6 V N 5.303 125.257 119.914 0.066 0.000 2.350 6 V HA 0.285 4.408 4.120 0.004 0.000 0.276 6 V C -0.266 175.811 176.094 -0.027 0.000 1.028 6 V CA -0.652 61.651 62.300 0.005 0.000 0.860 6 V CB 1.003 32.822 31.823 -0.007 0.000 0.990 6 V HN 0.380 nan 8.190 nan 0.000 0.453 7 L N 6.957 128.086 121.223 -0.157 0.000 2.260 7 L HA 0.526 4.869 4.340 0.004 0.000 0.289 7 L C -0.256 176.497 176.870 -0.195 0.000 1.057 7 L CA 0.084 54.723 54.840 -0.335 0.000 0.811 7 L CB 0.934 42.450 42.059 -0.905 0.000 1.184 7 L HN 0.481 nan 8.230 nan 0.000 0.429 8 I N 3.665 124.283 120.570 0.080 0.000 2.382 8 I HA 0.418 4.590 4.170 0.004 0.000 0.286 8 I C 0.242 176.559 176.117 0.332 0.000 1.002 8 I CA -0.496 60.924 61.300 0.199 0.000 1.135 8 I CB 1.269 39.333 38.000 0.107 0.000 1.288 8 I HN 0.463 nan 8.210 nan 0.000 0.448 9 R N 8.451 129.165 120.500 0.356 0.000 2.230 9 R HA 0.479 4.822 4.340 0.004 0.000 0.337 9 R C -2.652 173.694 176.300 0.077 0.000 1.063 9 R CA -1.426 54.757 56.100 0.139 0.000 0.935 9 R CB 0.868 31.130 30.300 -0.062 0.000 1.121 9 R HN 0.298 nan 8.270 nan 0.000 0.486 10 P HA 0.163 nan 4.420 nan 0.000 0.281 10 P C -1.084 176.227 177.300 0.020 0.000 1.264 10 P CA -0.731 62.392 63.100 0.040 0.000 0.824 10 P CB 0.914 32.638 31.700 0.041 0.000 1.092 11 R N 0.361 120.870 120.500 0.015 0.000 2.583 11 R HA 0.031 4.374 4.340 0.004 0.000 0.274 11 R C 1.780 178.086 176.300 0.010 0.000 0.998 11 R CA 0.792 56.897 56.100 0.008 0.000 1.081 11 R CB -0.283 30.022 30.300 0.008 0.000 0.940 11 R HN 0.697 nan 8.270 nan 0.000 0.413 12 G N 3.447 112.250 108.800 0.005 0.000 2.475 12 G HA2 -0.336 3.626 3.960 0.004 0.000 0.220 12 G HA3 -0.336 3.626 3.960 0.004 0.000 0.220 12 G C 1.095 176.001 174.900 0.009 0.000 1.125 12 G CA 0.920 46.024 45.100 0.007 0.000 0.755 12 G HN 0.830 nan 8.290 nan 0.000 0.565 13 N N 0.012 118.717 118.700 0.008 0.000 2.467 13 N HA -0.005 4.737 4.740 0.004 0.000 0.184 13 N C 1.617 177.133 175.510 0.010 0.000 1.106 13 N CA 0.201 53.256 53.050 0.008 0.000 0.892 13 N CB -0.189 38.302 38.487 0.006 0.000 0.969 13 N HN 0.145 nan 8.380 nan 0.000 0.454 14 R N 0.258 120.765 120.500 0.012 0.000 2.312 14 R HA 0.221 4.564 4.340 0.004 0.000 0.205 14 R C 1.764 178.074 176.300 0.017 0.000 0.904 14 R CA -0.081 56.028 56.100 0.014 0.000 1.052 14 R CB -0.517 29.791 30.300 0.015 0.000 1.014 14 R HN 0.090 nan 8.270 nan 0.000 0.503 15 V N 1.794 121.720 119.914 0.020 0.000 2.233 15 V HA -0.353 3.769 4.120 0.004 0.000 0.252 15 V C 2.350 178.458 176.094 0.023 0.000 1.063 15 V CA 2.078 64.393 62.300 0.026 0.000 1.032 15 V CB -0.408 31.432 31.823 0.029 0.000 0.645 15 V HN 0.359 nan 8.190 nan 0.000 0.446 16 Q N -0.786 119.025 119.800 0.017 0.000 2.049 16 Q HA -0.094 4.249 4.340 0.004 0.000 0.198 16 Q C 2.460 178.465 176.000 0.008 0.000 0.971 16 Q CA 1.476 57.287 55.803 0.013 0.000 0.833 16 Q CB -0.465 28.280 28.738 0.011 0.000 0.896 16 Q HN 0.669 nan 8.270 nan 0.000 0.434 17 A N 1.396 124.221 122.820 0.008 0.000 1.870 17 A HA -0.255 4.067 4.320 0.004 0.000 0.219 17 A C 2.114 179.701 177.584 0.005 0.000 1.224 17 A CA 1.806 53.846 52.037 0.006 0.000 0.650 17 A CB -1.101 17.903 19.000 0.007 0.000 0.836 17 A HN 0.328 nan 8.150 nan 0.000 0.454 18 L N -0.794 120.436 121.223 0.010 0.000 2.083 18 L HA -0.102 4.240 4.340 0.004 0.000 0.209 18 L C 2.872 179.747 176.870 0.008 0.000 1.083 18 L CA 1.014 55.861 54.840 0.012 0.000 0.752 18 L CB -1.056 41.016 42.059 0.021 0.000 0.899 18 L HN 0.523 nan 8.230 nan 0.000 0.433 19 G N 0.092 108.897 108.800 0.009 0.000 2.514 19 G HA2 -0.285 3.678 3.960 0.004 0.000 0.217 19 G HA3 -0.285 3.678 3.960 0.004 0.000 0.217 19 G C 1.432 176.322 174.900 -0.018 0.000 1.198 19 G CA 0.968 46.067 45.100 -0.001 0.000 0.780 19 G HN 0.446 nan 8.290 nan 0.000 0.565 20 E N 0.549 120.741 120.200 -0.014 0.000 2.072 20 E HA 0.010 4.362 4.350 0.004 0.000 0.191 20 E C 2.939 179.528 176.600 -0.019 0.000 0.985 20 E CA 0.684 57.072 56.400 -0.019 0.000 0.801 20 E CB -0.202 29.491 29.700 -0.013 0.000 0.750 20 E HN 0.418 nan 8.360 nan 0.000 0.452 21 A N 1.473 124.286 122.820 -0.012 0.000 1.902 21 A HA -0.173 4.149 4.320 0.004 0.000 0.217 21 A C 2.121 179.697 177.584 -0.015 0.000 1.181 21 A CA 1.093 53.124 52.037 -0.011 0.000 0.623 21 A CB -0.379 18.618 19.000 -0.004 0.000 0.818 21 A HN 0.111 nan 8.150 nan 0.000 0.443 22 I N 0.081 120.641 120.570 -0.015 0.000 2.315 22 I HA -0.175 3.997 4.170 0.004 0.000 0.248 22 I C 2.826 178.922 176.117 -0.034 0.000 1.117 22 I CA 1.201 62.489 61.300 -0.020 0.000 1.404 22 I CB -1.736 36.256 38.000 -0.014 0.000 1.071 22 I HN 0.340 nan 8.210 nan 0.000 0.419 23 A N 0.438 123.231 122.820 -0.044 0.000 2.076 23 A HA -0.171 4.151 4.320 0.004 0.000 0.220 23 A C 2.087 179.644 177.584 -0.044 0.000 1.160 23 A CA 1.354 53.356 52.037 -0.058 0.000 0.653 23 A CB -0.355 18.605 19.000 -0.068 0.000 0.801 23 A HN 0.315 nan 8.150 nan 0.000 0.455 24 E N -0.077 120.104 120.200 -0.032 0.000 2.158 24 E HA 0.064 4.417 4.350 0.004 0.000 0.191 24 E C 0.569 177.154 176.600 -0.024 0.000 0.982 24 E CA 0.045 56.430 56.400 -0.026 0.000 0.823 24 E CB -0.456 29.233 29.700 -0.019 0.000 0.766 24 E HN 0.655 nan 8.360 nan 0.000 0.468 25 L N 3.706 124.915 121.223 -0.024 0.000 2.559 25 L HA -0.024 4.319 4.340 0.004 0.000 0.274 25 L C -1.100 175.754 176.870 -0.027 0.000 1.205 25 L CA -0.842 53.984 54.840 -0.023 0.000 0.907 25 L CB -0.120 41.926 42.059 -0.022 0.000 1.153 25 L HN -0.013 nan 8.230 nan 0.000 0.490 26 P HA -0.172 nan 4.420 nan 0.000 0.221 26 P C 0.769 178.052 177.300 -0.029 0.000 1.145 26 P CA 1.170 64.255 63.100 -0.024 0.000 0.795 26 P CB 0.277 31.965 31.700 -0.020 0.000 0.775 27 Q N -0.738 119.043 119.800 -0.031 0.000 2.425 27 Q HA 0.084 4.427 4.340 0.004 0.000 0.204 27 Q C 0.511 176.482 176.000 -0.048 0.000 0.933 27 Q CA 0.296 56.077 55.803 -0.037 0.000 0.939 27 Q CB -0.233 28.484 28.738 -0.034 0.000 1.044 27 Q HN 0.091 nan 8.270 nan 0.000 0.513 28 V N 1.251 121.137 119.914 -0.047 0.000 2.385 28 V HA 0.319 4.441 4.120 0.004 0.000 0.269 28 V C 0.771 176.829 176.094 -0.060 0.000 1.043 28 V CA 0.131 62.397 62.300 -0.057 0.000 0.906 28 V CB 0.875 32.665 31.823 -0.055 0.000 0.995 28 V HN 0.268 nan 8.190 nan 0.000 0.467 29 A N 4.518 127.300 122.820 -0.063 0.000 2.030 29 A HA 0.251 4.574 4.320 0.004 0.000 0.215 29 A C 0.710 178.256 177.584 -0.063 0.000 1.164 29 A CA 0.546 52.550 52.037 -0.054 0.000 0.697 29 A CB 0.174 19.148 19.000 -0.045 0.000 0.827 29 A HN 0.777 nan 8.150 nan 0.000 0.457 30 E N -1.651 118.499 120.200 -0.083 0.000 2.354 30 E HA 0.490 4.842 4.350 0.004 0.000 0.283 30 E C -1.946 174.513 176.600 -0.235 0.000 0.938 30 E CA -0.405 55.890 56.400 -0.175 0.000 0.777 30 E CB 2.512 32.223 29.700 0.019 0.000 1.222 30 E HN 0.101 nan 8.360 nan 0.000 0.423 31 V N 3.298 122.928 119.914 -0.474 0.000 2.888 31 V HA 0.654 4.777 4.120 0.004 0.000 0.309 31 V C -2.088 173.693 176.094 -0.521 0.000 1.114 31 V CA -0.379 61.730 62.300 -0.317 0.000 0.940 31 V CB 1.392 33.134 31.823 -0.135 0.000 1.021 31 V HN 0.678 nan 8.190 nan 0.000 0.426 32 Y N 2.218 122.536 120.300 0.031 0.000 2.562 32 Y HA 0.557 5.109 4.550 0.004 0.000 0.345 32 Y C 0.402 176.324 175.900 0.037 0.000 1.045 32 Y CA -0.715 57.405 58.100 0.032 0.000 1.028 32 Y CB 2.465 40.947 38.460 0.036 0.000 1.297 32 Y HN 0.526 nan 8.280 nan 0.000 0.463 33 S N 2.066 117.888 115.700 0.203 0.000 2.505 33 S HA 0.548 5.021 4.470 0.004 0.000 0.276 33 S C -0.453 174.231 174.600 0.140 0.000 1.274 33 S CA -0.633 57.651 58.200 0.140 0.000 1.053 33 S CB 0.005 63.264 63.200 0.097 0.000 0.919 33 S HN 0.481 nan 8.310 nan 0.000 0.490 34 V N 1.378 121.357 119.914 0.110 0.000 3.001 34 V HA 0.804 4.927 4.120 0.004 0.000 0.314 34 V C 0.316 176.444 176.094 0.058 0.000 1.099 34 V CA -1.212 61.133 62.300 0.075 0.000 0.989 34 V CB 1.243 33.112 31.823 0.076 0.000 1.040 34 V HN 0.791 nan 8.190 nan 0.000 0.434 35 T N -0.237 114.338 114.554 0.035 0.000 2.802 35 T HA 0.696 5.049 4.350 0.004 0.000 0.305 35 T C 0.627 175.352 174.700 0.040 0.000 1.053 35 T CA 0.597 62.714 62.100 0.029 0.000 1.058 35 T CB 0.718 69.594 68.868 0.013 0.000 0.988 35 T HN 2.781 nan 8.240 nan 0.000 0.539 36 G N 1.908 110.729 108.800 0.035 0.000 2.362 36 G HA2 0.105 4.068 3.960 0.004 0.000 0.517 36 G HA3 0.105 4.068 3.960 0.004 0.000 0.517 36 G C -2.271 172.652 174.900 0.038 0.000 1.256 36 G CA -0.341 44.787 45.100 0.046 0.000 1.027 36 G HN 0.734 nan 8.290 nan 0.000 0.491 37 P HA 0.250 nan 4.420 nan 0.000 0.245 37 P C -0.337 176.853 177.300 -0.183 0.000 1.206 37 P CA 0.791 63.849 63.100 -0.071 0.000 0.781 37 P CB 0.124 31.770 31.700 -0.091 0.000 0.994 38 Y N 0.075 120.387 120.300 0.020 0.000 2.331 38 Y HA 0.187 4.738 4.550 0.002 0.000 0.334 38 Y C 0.950 176.870 175.900 0.032 0.000 0.960 38 Y CA -0.657 57.459 58.100 0.027 0.000 1.130 38 Y CB 1.492 39.972 38.460 0.034 0.000 1.164 38 Y HN -0.258 nan 8.280 nan 0.000 0.458 39 D N 2.098 122.588 120.400 0.150 0.000 2.219 39 D HA -0.033 4.610 4.640 0.004 0.000 0.205 39 D C -0.312 176.062 176.300 0.123 0.000 0.970 39 D CA 1.312 55.376 54.000 0.107 0.000 0.851 39 D CB 0.298 41.139 40.800 0.068 0.000 0.943 39 D HN 0.296 nan 8.370 nan 0.000 0.488 40 L N 0.351 121.661 121.223 0.145 0.000 2.362 40 L HA 0.548 4.891 4.340 0.004 0.000 0.271 40 L C -0.963 175.986 176.870 0.132 0.000 1.002 40 L CA -0.984 53.933 54.840 0.128 0.000 0.818 40 L CB 2.732 44.847 42.059 0.093 0.000 1.298 40 L HN -0.270 nan 8.230 nan 0.000 0.420 41 V N 1.683 121.684 119.914 0.145 0.000 2.531 41 V HA 0.674 4.797 4.120 0.004 0.000 0.301 41 V C -0.140 176.038 176.094 0.141 0.000 1.034 41 V CA -0.601 61.783 62.300 0.140 0.000 0.865 41 V CB 1.784 33.713 31.823 0.178 0.000 0.995 41 V HN 0.825 nan 8.190 nan 0.000 0.424 42 A N 4.837 127.707 122.820 0.084 0.000 2.260 42 A HA 0.768 5.091 4.320 0.004 0.000 0.314 42 A C -0.782 176.816 177.584 0.023 0.000 1.257 42 A CA -0.478 51.583 52.037 0.041 0.000 0.871 42 A CB 0.818 19.817 19.000 -0.002 0.000 1.166 42 A HN 0.868 nan 8.150 nan 0.000 0.522 43 L N 4.795 126.026 121.223 0.014 0.000 2.295 43 L HA 0.498 4.840 4.340 0.004 0.000 0.288 43 L C -0.517 176.272 176.870 -0.135 0.000 1.079 43 L CA 0.324 55.098 54.840 -0.110 0.000 0.830 43 L CB 0.535 42.577 42.059 -0.028 0.000 1.200 43 L HN 0.417 nan 8.230 nan 0.000 0.438 44 V N 5.526 125.329 119.914 -0.186 0.000 2.732 44 V HA 0.692 4.815 4.120 0.004 0.000 0.310 44 V C -0.072 175.932 176.094 -0.149 0.000 1.053 44 V CA -0.922 61.299 62.300 -0.133 0.000 0.957 44 V CB 1.797 33.561 31.823 -0.099 0.000 1.018 44 V HN 0.596 nan 8.190 nan 0.000 0.452 45 R N 3.652 124.093 120.500 -0.099 0.000 2.476 45 R HA 0.677 5.020 4.340 0.004 0.000 0.305 45 R C -1.458 174.806 176.300 -0.059 0.000 0.965 45 R CA -0.514 55.536 56.100 -0.084 0.000 0.867 45 R CB 1.692 31.952 30.300 -0.067 0.000 1.176 45 R HN 0.582 nan 8.270 nan 0.000 0.447 46 L N 2.196 123.388 121.223 -0.052 0.000 2.346 46 L HA 0.429 4.772 4.340 0.004 0.000 0.274 46 L C 1.422 178.277 176.870 -0.025 0.000 1.007 46 L CA -0.834 53.986 54.840 -0.035 0.000 0.818 46 L CB 1.836 43.877 42.059 -0.030 0.000 1.284 46 L HN 0.417 nan 8.230 nan 0.000 0.424 47 K N 1.528 121.916 120.400 -0.020 0.000 2.026 47 K HA -0.089 4.234 4.320 0.004 0.000 0.208 47 K C -0.125 176.468 176.600 -0.010 0.000 1.048 47 K CA 1.827 58.105 56.287 -0.014 0.000 0.929 47 K CB 0.093 32.586 32.500 -0.013 0.000 0.713 47 K HN 0.820 nan 8.250 nan 0.000 0.439 48 D N -2.927 117.467 120.400 -0.009 0.000 2.664 48 D HA 0.133 4.775 4.640 0.004 0.000 0.292 48 D C 0.763 177.061 176.300 -0.003 0.000 1.214 48 D CA -0.312 53.685 54.000 -0.004 0.000 0.932 48 D CB 0.810 41.608 40.800 -0.004 0.000 1.420 48 D HN -0.214 nan 8.370 nan 0.000 0.471 49 V N -0.395 119.520 119.914 0.002 0.000 2.332 49 V HA -0.214 3.908 4.120 0.004 0.000 0.248 49 V C 1.802 177.896 176.094 0.002 0.000 1.055 49 V CA 1.882 64.185 62.300 0.005 0.000 1.038 49 V CB -1.027 30.801 31.823 0.009 0.000 0.651 49 V HN 0.528 nan 8.190 nan 0.000 0.450 50 E N 0.169 120.369 120.200 -0.001 0.000 2.265 50 E HA -0.197 4.155 4.350 0.004 0.000 0.196 50 E C 2.147 178.745 176.600 -0.003 0.000 0.996 50 E CA 0.955 57.354 56.400 -0.001 0.000 0.832 50 E CB -0.313 29.385 29.700 -0.002 0.000 0.756 50 E HN 0.707 nan 8.360 nan 0.000 0.491 51 E N 0.154 120.351 120.200 -0.005 0.000 2.409 51 E HA -0.112 4.241 4.350 0.004 0.000 0.198 51 E C 1.623 178.217 176.600 -0.009 0.000 1.024 51 E CA 0.119 56.514 56.400 -0.008 0.000 0.861 51 E CB 0.008 29.701 29.700 -0.012 0.000 0.788 51 E HN 0.312 nan 8.360 nan 0.000 0.521 52 L N 0.647 121.866 121.223 -0.006 0.000 2.127 52 L HA -0.224 4.118 4.340 0.004 0.000 0.211 52 L C 2.085 178.954 176.870 -0.002 0.000 1.089 52 L CA 1.447 56.284 54.840 -0.005 0.000 0.757 52 L CB -0.232 41.827 42.059 0.001 0.000 0.899 52 L HN 0.192 nan 8.230 nan 0.000 0.434 53 D N -0.105 120.295 120.400 -0.001 0.000 2.123 53 D HA -0.224 4.418 4.640 0.004 0.000 0.196 53 D C 1.683 177.982 176.300 -0.001 0.000 0.992 53 D CA 1.390 55.390 54.000 0.000 0.000 0.833 53 D CB 0.124 40.925 40.800 0.000 0.000 0.954 53 D HN 0.268 nan 8.370 nan 0.000 0.455 54 D N -0.289 120.109 120.400 -0.004 0.000 2.123 54 D HA -0.150 4.493 4.640 0.004 0.000 0.196 54 D C 2.190 178.486 176.300 -0.007 0.000 0.992 54 D CA 1.154 55.151 54.000 -0.006 0.000 0.833 54 D CB -0.547 40.248 40.800 -0.008 0.000 0.954 54 D HN 0.304 nan 8.370 nan 0.000 0.455 55 V N -0.151 119.757 119.914 -0.009 0.000 2.446 55 V HA -0.100 4.023 4.120 0.004 0.000 0.244 55 V C 2.004 178.095 176.094 -0.005 0.000 1.039 55 V CA 1.041 63.335 62.300 -0.011 0.000 1.045 55 V CB 0.028 31.840 31.823 -0.019 0.000 0.681 55 V HN 0.028 nan 8.190 nan 0.000 0.459 56 V N 0.505 120.418 119.914 -0.002 0.000 2.391 56 V HA -0.071 4.052 4.120 0.004 0.000 0.237 56 V C 2.685 178.783 176.094 0.007 0.000 1.046 56 V CA 2.310 64.612 62.300 0.004 0.000 1.053 56 V CB -0.930 30.896 31.823 0.006 0.000 0.704 56 V HN 0.563 nan 8.190 nan 0.000 0.475 57 T N -0.116 114.442 114.554 0.007 0.000 2.812 57 T HA -0.132 4.221 4.350 0.004 0.000 0.264 57 T C 1.790 176.494 174.700 0.006 0.000 1.042 57 T CA 1.132 63.237 62.100 0.008 0.000 1.140 57 T CB -0.173 68.699 68.868 0.007 0.000 0.870 57 T HN 0.364 nan 8.240 nan 0.000 0.445 58 Q N 0.055 119.857 119.800 0.003 0.000 2.402 58 Q HA 0.277 4.620 4.340 0.004 0.000 0.206 58 Q C 2.296 178.297 176.000 0.001 0.000 0.919 58 Q CA 0.699 56.504 55.803 0.002 0.000 0.923 58 Q CB -0.080 28.658 28.738 0.000 0.000 1.048 58 Q HN 0.579 nan 8.270 nan 0.000 0.515 59 G N 0.419 109.220 108.800 0.001 0.000 2.729 59 G HA2 0.088 4.051 3.960 0.004 0.000 0.211 59 G HA3 0.088 4.051 3.960 0.004 0.000 0.211 59 G C 1.452 176.353 174.900 0.002 0.000 1.182 59 G CA -0.114 44.986 45.100 -0.001 0.000 0.851 59 G HN 0.151 nan 8.290 nan 0.000 0.607 60 I N 0.519 121.092 120.570 0.005 0.000 2.339 60 I HA 0.104 4.276 4.170 0.004 0.000 0.245 60 I C 2.328 178.454 176.117 0.015 0.000 1.096 60 I CA 0.603 61.909 61.300 0.011 0.000 1.408 60 I CB -0.012 37.997 38.000 0.014 0.000 1.092 60 I HN 0.029 nan 8.210 nan 0.000 0.423 61 L N 0.337 121.570 121.223 0.016 0.000 2.552 61 L HA -0.025 4.317 4.340 0.004 0.000 0.227 61 L C 2.148 179.027 176.870 0.015 0.000 1.146 61 L CA 0.569 55.420 54.840 0.019 0.000 0.858 61 L CB -0.345 41.726 42.059 0.020 0.000 0.969 61 L HN 0.284 nan 8.230 nan 0.000 0.451 62 S N -0.635 115.071 115.700 0.011 0.000 2.634 62 S HA 0.219 4.692 4.470 0.004 0.000 0.221 62 S C 0.472 175.077 174.600 0.008 0.000 0.952 62 S CA -0.398 57.807 58.200 0.008 0.000 0.930 62 S CB -0.270 62.933 63.200 0.006 0.000 0.780 62 S HN 0.209 nan 8.310 nan 0.000 0.498 63 L N 1.962 123.191 121.223 0.010 0.000 2.322 63 L HA 0.547 4.890 4.340 0.004 0.000 0.279 63 L C 0.133 177.010 176.870 0.012 0.000 1.036 63 L CA -0.912 53.934 54.840 0.010 0.000 0.807 63 L CB 1.309 43.374 42.059 0.010 0.000 1.226 63 L HN 0.189 nan 8.230 nan 0.000 0.433 64 E N 1.740 121.946 120.200 0.010 0.000 2.366 64 E HA 0.360 4.713 4.350 0.004 0.000 0.266 64 E C 0.732 177.340 176.600 0.012 0.000 1.015 64 E CA 0.666 57.072 56.400 0.010 0.000 0.906 64 E CB 0.746 30.450 29.700 0.008 0.000 0.979 64 E HN 0.708 nan 8.360 nan 0.000 0.443 65 G N 2.580 111.389 108.800 0.014 0.000 2.211 65 G HA2 -0.222 3.740 3.960 0.004 0.000 0.201 65 G HA3 -0.222 3.740 3.960 0.004 0.000 0.201 65 G C 0.056 174.969 174.900 0.021 0.000 0.997 65 G CA -0.176 44.934 45.100 0.015 0.000 0.652 65 G HN 1.347 nan 8.290 nan 0.000 0.500 66 V N -0.568 119.361 119.914 0.026 0.000 2.427 66 V HA 0.707 4.830 4.120 0.004 0.000 0.268 66 V C 1.088 177.204 176.094 0.036 0.000 1.046 66 V CA 0.619 62.941 62.300 0.037 0.000 0.970 66 V CB 1.309 33.157 31.823 0.042 0.000 1.001 66 V HN 0.367 nan 8.190 nan 0.000 0.476 67 E N 3.858 124.081 120.200 0.038 0.000 2.030 67 E HA 0.155 4.508 4.350 0.004 0.000 0.189 67 E C 0.352 176.980 176.600 0.048 0.000 0.974 67 E CA 0.672 57.090 56.400 0.030 0.000 0.807 67 E CB 0.251 29.957 29.700 0.010 0.000 0.771 67 E HN 0.666 nan 8.360 nan 0.000 0.451 68 R N 0.118 120.665 120.500 0.080 0.000 2.725 68 R HA 0.413 4.755 4.340 0.004 0.000 0.277 68 R C -0.810 175.621 176.300 0.217 0.000 0.987 68 R CA -0.342 55.839 56.100 0.135 0.000 0.901 68 R CB 1.987 32.372 30.300 0.142 0.000 1.207 68 R HN -0.019 nan 8.270 nan 0.000 0.463 69 T N 0.725 115.382 114.554 0.173 0.000 2.863 69 T HA 0.369 4.722 4.350 0.004 0.000 0.285 69 T C -1.229 173.514 174.700 0.071 0.000 1.009 69 T CA -0.459 61.713 62.100 0.119 0.000 0.989 69 T CB 1.237 70.141 68.868 0.059 0.000 1.004 69 T HN 0.473 nan 8.240 nan 0.000 0.455 70 E N 2.373 122.518 120.200 -0.092 0.000 2.265 70 E HA 0.344 4.697 4.350 0.004 0.000 0.262 70 E C -1.236 175.294 176.600 -0.118 0.000 0.889 70 E CA -0.523 55.807 56.400 -0.117 0.000 0.789 70 E CB 1.444 31.033 29.700 -0.185 0.000 1.221 70 E HN 0.540 nan 8.360 nan 0.000 0.414 71 T N 4.201 118.735 114.554 -0.032 0.000 2.744 71 T HA 0.320 4.673 4.350 0.004 0.000 0.291 71 T C -0.435 174.289 174.700 0.039 0.000 0.957 71 T CA -0.576 61.527 62.100 0.004 0.000 1.002 71 T CB 0.338 69.215 68.868 0.016 0.000 0.919 71 T HN 0.202 nan 8.240 nan 0.000 0.468 72 L N 4.384 125.658 121.223 0.085 0.000 2.287 72 L HA 0.452 4.794 4.340 0.004 0.000 0.280 72 L C -0.181 176.807 176.870 0.197 0.000 1.055 72 L CA -0.424 54.496 54.840 0.134 0.000 0.863 72 L CB 0.444 42.581 42.059 0.130 0.000 1.245 72 L HN 0.565 nan 8.230 nan 0.000 0.432 73 L N 3.139 124.455 121.223 0.155 0.000 2.276 73 L HA 0.684 5.027 4.340 0.004 0.000 0.286 73 L C 0.482 177.456 176.870 0.173 0.000 1.061 73 L CA -0.214 54.714 54.840 0.146 0.000 0.807 73 L CB 1.103 43.234 42.059 0.119 0.000 1.177 73 L HN 0.702 nan 8.230 nan 0.000 0.429 74 A N 4.998 127.889 122.820 0.119 0.000 2.347 74 A HA 0.310 4.633 4.320 0.004 0.000 0.287 74 A C 0.227 177.835 177.584 0.040 0.000 1.199 74 A CA -0.384 51.673 52.037 0.032 0.000 0.851 74 A CB -0.268 18.771 19.000 0.065 0.000 1.118 74 A HN 0.868 nan 8.150 nan 0.000 0.525 75 F N 1.261 121.230 119.950 0.032 0.000 2.714 75 F HA 0.423 4.952 4.527 0.004 0.000 0.294 75 F C 0.740 176.518 175.800 -0.037 0.000 1.120 75 F CA -0.275 57.724 58.000 -0.001 0.000 1.398 75 F CB 0.261 39.263 39.000 0.003 0.000 1.120 75 F HN 0.457 nan 8.300 nan 0.000 0.589 76 R N 1.343 121.662 120.500 -0.302 0.000 2.533 76 R HA 0.692 5.034 4.340 0.004 0.000 0.288 76 R C -1.438 174.638 176.300 -0.374 0.000 1.039 76 R CA -0.670 55.256 56.100 -0.290 0.000 0.909 76 R CB 1.821 31.928 30.300 -0.320 0.000 1.195 76 R HN 0.185 nan 8.270 nan 0.000 0.438 77 A N 3.830 126.477 122.820 -0.288 0.000 2.310 77 A HA 0.462 4.785 4.320 0.004 0.000 0.299 77 A C -1.347 176.028 177.584 -0.349 0.000 1.147 77 A CA -0.326 51.587 52.037 -0.208 0.000 0.818 77 A CB 0.364 19.314 19.000 -0.084 0.000 1.096 77 A HN 0.676 nan 8.150 nan 0.000 0.495 78 Y N 3.502 123.790 120.300 -0.021 0.000 2.417 78 Y HA 0.394 4.947 4.550 0.004 0.000 0.336 78 Y C -1.161 174.735 175.900 -0.007 0.000 0.961 78 Y CA -1.520 56.571 58.100 -0.015 0.000 1.215 78 Y CB 0.415 38.862 38.460 -0.021 0.000 1.120 78 Y HN 0.651 nan 8.280 nan 0.000 0.499 79 P HA 0.484 nan 4.420 nan 0.000 0.286 79 P C -0.442 176.895 177.300 0.062 0.000 1.293 79 P CA -0.461 62.675 63.100 0.059 0.000 0.770 79 P CB 1.020 32.738 31.700 0.030 0.000 1.206 80 R N 0.000 120.524 120.500 0.040 0.000 2.786 80 R HA 0.000 4.343 4.340 0.004 0.000 0.208 80 R CA 0.000 56.118 56.100 0.031 0.000 0.921 80 R CB 0.000 30.318 30.300 0.030 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535