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 1jri_1_N DATA FIRST_RESID 9 DATA SEQUENCE VNVQRPLDAL GNSLNSPVII KLKGDREFRG VLKSFDLHMN LVLNDAEELE DATA SEQUENCE DGEVTRRLGT VLIRGDNIVY ISRGK 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 -0.001 0.000 0.000 9 V CA 0.000 62.297 62.300 -0.005 0.000 0.000 9 V CB 0.000 31.822 31.823 -0.002 0.000 0.000 10 N N 2.343 121.045 118.700 0.003 0.000 2.411 10 N HA 0.074 4.814 4.740 -0.000 0.000 0.261 10 N C 0.994 176.505 175.510 0.001 0.000 1.248 10 N CA 0.861 53.913 53.050 0.004 0.000 0.885 10 N CB 1.393 39.885 38.487 0.008 0.000 1.062 10 N HN 0.450 nan 8.380 nan 0.000 0.471 11 V N 1.194 121.108 119.914 -0.000 0.000 3.171 11 V HA -0.229 3.891 4.120 -0.000 0.000 0.273 11 V C 0.795 176.888 176.094 -0.002 0.000 1.187 11 V CA 1.639 63.938 62.300 -0.002 0.000 1.191 11 V CB -1.284 30.538 31.823 -0.002 0.000 0.808 11 V HN 0.813 nan 8.190 nan 0.000 0.549 12 Q N -0.505 119.295 119.800 0.000 0.000 1.983 12 Q HA 0.351 4.691 4.340 -0.000 0.000 0.204 12 Q C -0.121 175.880 176.000 0.002 0.000 0.789 12 Q CA -0.137 55.666 55.803 0.000 0.000 1.007 12 Q CB 0.975 29.713 28.738 0.000 0.000 1.229 12 Q HN 0.631 nan 8.270 nan 0.000 0.431 13 R N 0.606 121.108 120.500 0.004 0.000 2.629 13 R HA 0.233 4.573 4.340 -0.000 0.000 0.275 13 R C -2.390 173.913 176.300 0.005 0.000 1.719 13 R CA -1.477 54.628 56.100 0.009 0.000 1.472 13 R CB 1.190 31.500 30.300 0.017 0.000 1.237 13 R HN -0.069 nan 8.270 nan 0.000 0.589 14 P HA -0.147 nan 4.420 nan 0.000 0.218 14 P C 1.039 178.322 177.300 -0.027 0.000 1.148 14 P CA 1.039 64.130 63.100 -0.015 0.000 0.822 14 P CB 0.298 31.989 31.700 -0.015 0.000 0.784 15 L N -0.755 120.463 121.223 -0.009 0.000 2.353 15 L HA -0.158 4.182 4.340 -0.000 0.000 0.220 15 L C 1.709 178.575 176.870 -0.007 0.000 1.133 15 L CA 1.115 55.947 54.840 -0.012 0.000 0.798 15 L CB -0.878 41.245 42.059 0.107 0.000 0.922 15 L HN 0.029 nan 8.230 nan 0.000 0.445 16 D N 0.629 121.039 120.400 0.017 0.000 2.144 16 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 16 D C 2.267 178.559 176.300 -0.013 0.000 0.984 16 D CA 1.419 55.437 54.000 0.030 0.000 0.834 16 D CB 0.059 40.873 40.800 0.024 0.000 0.955 16 D HN 0.324 nan 8.370 nan 0.000 0.465 17 A N 1.266 124.058 122.820 -0.046 0.000 1.873 17 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 17 A C 2.420 179.933 177.584 -0.118 0.000 1.193 17 A CA 1.141 53.139 52.037 -0.064 0.000 0.629 17 A CB -0.970 17.991 19.000 -0.065 0.000 0.826 17 A HN 0.216 nan 8.150 nan 0.000 0.447 18 L N -0.890 120.189 121.223 -0.239 0.000 2.012 18 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 18 L C 2.861 179.539 176.870 -0.319 0.000 1.073 18 L CA 1.277 55.835 54.840 -0.470 0.000 0.748 18 L CB -0.872 40.538 42.059 -1.082 0.000 0.891 18 L HN 0.542 nan 8.230 nan 0.000 0.431 19 G N -0.177 108.564 108.800 -0.098 0.000 2.446 19 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 19 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 19 G C 1.244 176.194 174.900 0.083 0.000 1.168 19 G CA 0.755 45.963 45.100 0.181 0.000 0.771 19 G HN 0.366 nan 8.290 nan 0.000 0.551 20 N N 0.714 119.429 118.700 0.025 0.000 2.609 20 N HA -0.017 4.723 4.740 -0.000 0.000 0.190 20 N C 1.600 177.114 175.510 0.007 0.000 1.157 20 N CA 0.671 53.731 53.050 0.017 0.000 0.918 20 N CB 0.183 38.672 38.487 0.003 0.000 0.978 20 N HN 0.205 nan 8.380 nan 0.000 0.448 21 S N -0.107 115.588 115.700 -0.008 0.000 2.539 21 S HA 0.264 4.734 4.470 -0.000 0.000 0.221 21 S C 0.677 175.291 174.600 0.022 0.000 0.987 21 S CA -0.439 57.756 58.200 -0.009 0.000 0.929 21 S CB 0.756 63.928 63.200 -0.046 0.000 0.832 21 S HN 0.197 nan 8.310 nan 0.000 0.492 22 L N 2.933 124.193 121.223 0.062 0.000 2.559 22 L HA -0.003 4.337 4.340 -0.000 0.000 0.282 22 L C 0.314 177.221 176.870 0.063 0.000 1.232 22 L CA 0.069 54.967 54.840 0.097 0.000 0.885 22 L CB -0.022 42.115 42.059 0.131 0.000 1.131 22 L HN 0.338 nan 8.230 nan 0.000 0.498 23 N N 0.360 119.096 118.700 0.061 0.000 2.714 23 N HA -0.191 4.548 4.740 -0.000 0.000 0.250 23 N C -0.310 175.221 175.510 0.034 0.000 1.117 23 N CA 1.259 54.335 53.050 0.044 0.000 0.719 23 N CB -0.956 37.554 38.487 0.038 0.000 1.081 23 N HN 0.647 nan 8.380 nan 0.000 0.557 24 S N -0.175 115.545 115.700 0.033 0.000 2.599 24 S HA 0.656 5.126 4.470 -0.000 0.000 0.287 24 S C -2.776 171.839 174.600 0.024 0.000 1.105 24 S CA -1.334 56.880 58.200 0.025 0.000 0.899 24 S CB 2.562 65.774 63.200 0.019 0.000 1.100 24 S HN -0.054 nan 8.310 nan 0.000 0.482 25 P HA 0.296 nan 4.420 nan 0.000 0.271 25 P C -0.603 176.712 177.300 0.024 0.000 1.216 25 P CA -0.199 62.916 63.100 0.025 0.000 0.771 25 P CB 0.713 32.427 31.700 0.023 0.000 0.864 26 V N 1.071 121.003 119.914 0.029 0.000 3.130 26 V HA 0.646 4.766 4.120 -0.000 0.000 0.310 26 V C -0.407 175.713 176.094 0.044 0.000 1.158 26 V CA -1.184 61.133 62.300 0.029 0.000 1.029 26 V CB 2.309 34.140 31.823 0.014 0.000 1.057 26 V HN 0.313 nan 8.190 nan 0.000 0.436 27 I N 2.963 123.564 120.570 0.053 0.000 2.436 27 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 27 I C -1.251 174.892 176.117 0.044 0.000 1.010 27 I CA -0.611 60.727 61.300 0.065 0.000 1.098 27 I CB 1.978 40.028 38.000 0.084 0.000 1.266 27 I HN 0.409 nan 8.210 nan 0.000 0.434 28 I N 5.454 126.038 120.570 0.024 0.000 2.362 28 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 28 I C -0.081 175.958 176.117 -0.130 0.000 0.994 28 I CA -0.992 60.272 61.300 -0.060 0.000 1.158 28 I CB 1.270 39.236 38.000 -0.057 0.000 1.315 28 I HN 0.471 nan 8.210 nan 0.000 0.451 29 K N 5.946 126.115 120.400 -0.385 0.000 2.281 29 K HA 0.556 4.876 4.320 -0.000 0.000 0.272 29 K C -0.914 175.484 176.600 -0.337 0.000 1.048 29 K CA -0.325 55.669 56.287 -0.487 0.000 0.898 29 K CB 0.655 32.408 32.500 -1.246 0.000 1.128 29 K HN 0.312 nan 8.250 nan 0.000 0.460 30 L N 2.933 124.060 121.223 -0.160 0.000 2.431 30 L HA 0.425 4.765 4.340 -0.000 0.000 0.260 30 L C 0.231 177.056 176.870 -0.076 0.000 1.098 30 L CA -0.271 54.496 54.840 -0.120 0.000 0.800 30 L CB 0.697 42.701 42.059 -0.092 0.000 1.210 30 L HN 0.570 nan 8.230 nan 0.000 0.465 31 K N 0.599 120.966 120.400 -0.056 0.000 2.401 31 K HA 0.397 4.717 4.320 -0.000 0.000 0.278 31 K C 0.712 177.308 176.600 -0.006 0.000 1.018 31 K CA 0.694 56.965 56.287 -0.026 0.000 0.981 31 K CB 0.111 32.599 32.500 -0.020 0.000 0.933 31 K HN 0.818 nan 8.250 nan 0.000 0.477 32 G N 2.563 111.365 108.800 0.004 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 -0.146 174.766 174.900 0.019 0.000 0.984 32 G CA 0.074 45.182 45.100 0.014 0.000 0.660 32 G HN 0.907 nan 8.290 nan 0.000 0.525 33 D N -1.348 119.059 120.400 0.012 0.000 3.012 33 D HA -0.160 4.480 4.640 -0.000 0.000 0.222 33 D C 0.969 177.286 176.300 0.029 0.000 1.167 33 D CA 1.467 55.475 54.000 0.014 0.000 0.854 33 D CB -0.312 40.501 40.800 0.022 0.000 1.107 33 D HN 0.701 nan 8.370 nan 0.000 0.421 34 R N 0.950 121.486 120.500 0.060 0.000 2.490 34 R HA 0.482 4.822 4.340 -0.000 0.000 0.280 34 R C 0.488 176.895 176.300 0.178 0.000 1.077 34 R CA -0.008 56.169 56.100 0.129 0.000 1.065 34 R CB 0.450 30.895 30.300 0.241 0.000 1.003 34 R HN 0.390 nan 8.270 nan 0.000 0.470 35 E N 1.864 122.152 120.200 0.147 0.000 2.222 35 E HA 0.486 4.836 4.350 -0.000 0.000 0.267 35 E C -1.264 175.449 176.600 0.188 0.000 0.884 35 E CA -0.520 55.978 56.400 0.163 0.000 0.764 35 E CB 0.977 30.703 29.700 0.042 0.000 1.169 35 E HN 0.234 nan 8.360 nan 0.000 0.413 36 F N 1.864 121.786 119.950 -0.047 0.000 2.593 36 F HA 0.590 5.117 4.527 -0.000 0.000 0.320 36 F C -0.291 175.496 175.800 -0.022 0.000 1.060 36 F CA -0.763 57.219 58.000 -0.030 0.000 0.940 36 F CB 1.913 40.895 39.000 -0.030 0.000 1.268 36 F HN 0.469 nan 8.300 nan 0.000 0.475 37 R N 0.494 121.089 120.500 0.157 0.000 2.604 37 R HA 0.915 5.255 4.340 -0.000 0.000 0.270 37 R C -1.057 175.292 176.300 0.081 0.000 1.052 37 R CA -1.089 55.066 56.100 0.093 0.000 0.902 37 R CB 2.014 32.343 30.300 0.048 0.000 1.233 37 R HN 0.965 nan 8.270 nan 0.000 0.455 38 G N 0.604 109.445 108.800 0.067 0.000 2.342 38 G HA2 0.375 4.335 3.960 -0.000 0.000 0.297 38 G HA3 0.375 4.335 3.960 -0.000 0.000 0.297 38 G C -1.741 173.187 174.900 0.047 0.000 1.313 38 G CA -0.688 44.446 45.100 0.057 0.000 0.830 38 G HN 0.395 nan 8.290 nan 0.000 0.506 39 V N 1.000 120.939 119.914 0.042 0.000 2.432 39 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 39 V C 0.462 176.584 176.094 0.047 0.000 1.043 39 V CA -0.590 61.733 62.300 0.039 0.000 0.925 39 V CB 1.104 32.947 31.823 0.034 0.000 0.985 39 V HN 0.747 nan 8.190 nan 0.000 0.466 40 L N 6.570 127.821 121.223 0.047 0.000 2.455 40 L HA 0.261 4.601 4.340 -0.000 0.000 0.272 40 L C 1.003 177.922 176.870 0.082 0.000 1.174 40 L CA 0.905 55.783 54.840 0.065 0.000 0.869 40 L CB 0.275 42.366 42.059 0.053 0.000 1.130 40 L HN 0.581 nan 8.230 nan 0.000 0.474 41 K N 2.392 122.849 120.400 0.095 0.000 2.436 41 K HA 0.282 4.602 4.320 -0.000 0.000 0.198 41 K C -0.150 176.512 176.600 0.104 0.000 1.174 41 K CA 0.715 57.053 56.287 0.084 0.000 0.951 41 K CB 0.565 33.098 32.500 0.055 0.000 1.040 41 K HN 0.800 nan 8.250 nan 0.000 0.536 42 S N -0.070 115.721 115.700 0.152 0.000 2.627 42 S HA 0.635 5.105 4.470 -0.000 0.000 0.268 42 S C -1.177 173.577 174.600 0.256 0.000 1.130 42 S CA -1.079 57.201 58.200 0.133 0.000 0.819 42 S CB 1.034 64.231 63.200 -0.005 0.000 1.100 42 S HN 0.148 nan 8.310 nan 0.000 0.465 43 F N -1.032 118.924 119.950 0.009 0.000 2.817 43 F HA 0.898 5.425 4.527 -0.000 0.000 0.317 43 F C -1.655 174.155 175.800 0.017 0.000 1.168 43 F CA -0.728 57.278 58.000 0.011 0.000 0.911 43 F CB 0.145 39.150 39.000 0.007 0.000 1.337 43 F HN 0.835 nan 8.300 nan 0.000 0.464 44 D N 0.221 120.710 120.400 0.149 0.000 2.636 44 D HA 0.399 5.039 4.640 -0.000 0.000 0.275 44 D C 0.614 177.010 176.300 0.160 0.000 1.130 44 D CA -0.456 53.573 54.000 0.048 0.000 1.031 44 D CB 0.642 41.489 40.800 0.077 0.000 1.451 44 D HN 0.824 nan 8.370 nan 0.000 0.505 45 L N -1.776 119.466 121.223 0.031 0.000 2.353 45 L HA 0.112 4.452 4.340 -0.000 0.000 0.220 45 L C 1.263 178.031 176.870 -0.169 0.000 1.133 45 L CA 1.465 56.266 54.840 -0.065 0.000 0.798 45 L CB -1.270 40.687 42.059 -0.169 0.000 0.922 45 L HN 0.420 nan 8.230 nan 0.000 0.445 46 H N -0.796 118.310 119.070 0.060 0.000 2.551 46 H HA 0.250 4.806 4.556 -0.000 0.000 0.266 46 H C 1.257 176.613 175.328 0.046 0.000 0.964 46 H CA 0.741 56.813 56.048 0.040 0.000 1.180 46 H CB 0.220 29.996 29.762 0.023 0.000 1.408 46 H HN 0.297 nan 8.280 nan 0.000 0.563 47 M N 0.191 119.887 119.600 0.160 0.000 3.005 47 M HA -0.218 4.262 4.480 -0.000 0.000 0.219 47 M C -1.221 175.149 176.300 0.115 0.000 0.552 47 M CA -0.020 55.357 55.300 0.129 0.000 0.818 47 M CB -0.783 31.851 32.600 0.057 0.000 2.929 47 M HN 0.201 nan 8.290 nan 0.000 0.384 48 N N 1.600 120.385 118.700 0.141 0.000 2.492 48 N HA 0.540 5.280 4.740 -0.000 0.000 0.260 48 N C -0.592 174.984 175.510 0.111 0.000 1.215 48 N CA 0.477 53.580 53.050 0.087 0.000 0.923 48 N CB 0.684 39.215 38.487 0.073 0.000 1.092 48 N HN 0.429 nan 8.380 nan 0.000 0.448 49 L N 0.790 122.051 121.223 0.064 0.000 2.350 49 L HA 0.605 4.945 4.340 -0.000 0.000 0.260 49 L C -0.564 176.338 176.870 0.052 0.000 1.015 49 L CA -1.090 53.800 54.840 0.083 0.000 0.821 49 L CB 2.140 44.226 42.059 0.045 0.000 1.370 49 L HN 0.048 nan 8.230 nan 0.000 0.416 50 V N 2.817 122.773 119.914 0.071 0.000 2.531 50 V HA 0.533 4.653 4.120 -0.000 0.000 0.301 50 V C -0.380 175.748 176.094 0.057 0.000 1.034 50 V CA -0.355 61.975 62.300 0.051 0.000 0.865 50 V CB 2.052 33.902 31.823 0.045 0.000 0.995 50 V HN 0.473 nan 8.190 nan 0.000 0.424 51 L N 3.900 125.153 121.223 0.051 0.000 2.354 51 L HA 0.667 5.007 4.340 -0.000 0.000 0.269 51 L C -0.580 176.322 176.870 0.053 0.000 1.005 51 L CA -0.705 54.168 54.840 0.056 0.000 0.819 51 L CB 2.458 44.557 42.059 0.067 0.000 1.311 51 L HN 0.506 nan 8.230 nan 0.000 0.423 52 N N 0.633 119.362 118.700 0.048 0.000 2.370 52 N HA 0.292 5.032 4.740 -0.000 0.000 0.303 52 N C -0.925 174.609 175.510 0.039 0.000 1.103 52 N CA -0.309 52.765 53.050 0.040 0.000 0.848 52 N CB 1.186 39.693 38.487 0.033 0.000 1.235 52 N HN 0.517 nan 8.380 nan 0.000 0.496 53 D N -1.022 119.398 120.400 0.033 0.000 2.708 53 D HA -0.186 4.453 4.640 -0.000 0.000 0.236 53 D C -0.579 175.741 176.300 0.034 0.000 1.146 53 D CA 0.541 54.557 54.000 0.027 0.000 0.662 53 D CB -1.376 39.437 40.800 0.022 0.000 1.059 53 D HN 0.586 nan 8.370 nan 0.000 0.428 54 A N 0.505 123.354 122.820 0.048 0.000 2.477 54 A HA 0.384 4.704 4.320 -0.000 0.000 0.246 54 A C 0.514 178.117 177.584 0.032 0.000 1.078 54 A CA 0.271 52.351 52.037 0.071 0.000 0.770 54 A CB 0.684 19.756 19.000 0.121 0.000 1.011 54 A HN 0.211 nan 8.150 nan 0.000 0.494 55 E N 0.898 121.101 120.200 0.005 0.000 2.263 55 E HA 0.266 4.616 4.350 -0.000 0.000 0.268 55 E C -1.085 175.387 176.600 -0.213 0.000 0.884 55 E CA -0.467 55.886 56.400 -0.078 0.000 0.766 55 E CB 2.084 31.752 29.700 -0.053 0.000 1.196 55 E HN 0.791 nan 8.360 nan 0.000 0.416 56 E N 3.981 123.947 120.200 -0.390 0.000 2.200 56 E HA 0.277 4.627 4.350 -0.000 0.000 0.283 56 E C -1.031 175.338 176.600 -0.385 0.000 1.015 56 E CA -0.507 55.448 56.400 -0.742 0.000 0.819 56 E CB 0.597 29.747 29.700 -0.917 0.000 1.081 56 E HN 0.222 nan 8.360 nan 0.000 0.397 57 L N 3.406 124.448 121.223 -0.302 0.000 2.335 57 L HA 0.521 4.861 4.340 -0.000 0.000 0.268 57 L C -0.461 176.339 176.870 -0.116 0.000 1.016 57 L CA -0.400 54.348 54.840 -0.153 0.000 0.805 57 L CB 1.527 43.536 42.059 -0.083 0.000 1.311 57 L HN 0.701 nan 8.230 nan 0.000 0.456 58 E N 0.593 120.752 120.200 -0.068 0.000 2.454 58 E HA 0.149 4.499 4.350 -0.000 0.000 0.315 58 E C -1.504 175.080 176.600 -0.025 0.000 0.907 58 E CA -0.241 56.134 56.400 -0.042 0.000 0.797 58 E CB 0.498 30.170 29.700 -0.046 0.000 1.396 58 E HN 0.669 nan 8.360 nan 0.000 0.389 59 D N 3.362 123.755 120.400 -0.012 0.000 2.809 59 D HA -0.167 4.473 4.640 -0.000 0.000 0.234 59 D C 0.695 176.992 176.300 -0.005 0.000 1.111 59 D CA 1.497 55.495 54.000 -0.004 0.000 0.726 59 D CB -1.070 39.726 40.800 -0.006 0.000 1.089 59 D HN 1.052 nan 8.370 nan 0.000 0.436 60 G N -0.009 108.788 108.800 -0.005 0.000 2.196 60 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.268 60 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.268 60 G C 0.181 175.073 174.900 -0.014 0.000 0.975 60 G CA 1.008 46.105 45.100 -0.004 0.000 0.648 60 G HN 0.413 nan 8.290 nan 0.000 0.538 61 E N -0.089 120.098 120.200 -0.022 0.000 2.133 61 E HA 0.581 4.931 4.350 -0.000 0.000 0.274 61 E C 0.424 176.997 176.600 -0.044 0.000 0.930 61 E CA -0.606 55.778 56.400 -0.027 0.000 0.770 61 E CB 1.605 31.291 29.700 -0.024 0.000 1.104 61 E HN 0.164 nan 8.360 nan 0.000 0.403 62 V N 3.722 123.609 119.914 -0.045 0.000 2.585 62 V HA 0.061 4.181 4.120 -0.000 0.000 0.296 62 V C 1.393 177.447 176.094 -0.067 0.000 1.035 62 V CA 1.293 63.555 62.300 -0.063 0.000 1.084 62 V CB 1.058 32.851 31.823 -0.050 0.000 0.953 62 V HN 1.012 nan 8.190 nan 0.000 0.483 63 T N 2.938 117.435 114.554 -0.094 0.000 3.019 63 T HA 0.286 4.636 4.350 -0.000 0.000 0.247 63 T C 0.683 175.332 174.700 -0.085 0.000 0.992 63 T CA -0.181 61.868 62.100 -0.084 0.000 1.036 63 T CB 0.423 69.234 68.868 -0.094 0.000 1.063 63 T HN 0.500 nan 8.240 nan 0.000 0.476 64 R N 0.997 121.427 120.500 -0.116 0.000 2.574 64 R HA 0.525 4.865 4.340 -0.000 0.000 0.288 64 R C -1.110 175.137 176.300 -0.089 0.000 1.004 64 R CA -0.716 55.327 56.100 -0.096 0.000 0.895 64 R CB 2.159 32.397 30.300 -0.105 0.000 1.191 64 R HN 0.169 nan 8.270 nan 0.000 0.444 65 R N 3.552 124.022 120.500 -0.050 0.000 2.198 65 R HA 0.250 4.590 4.340 -0.000 0.000 0.339 65 R C 0.642 176.934 176.300 -0.014 0.000 1.020 65 R CA -0.240 55.841 56.100 -0.031 0.000 0.864 65 R CB 0.942 31.230 30.300 -0.019 0.000 1.105 65 R HN 0.523 nan 8.270 nan 0.000 0.463 66 L N 1.877 123.101 121.223 0.001 0.000 2.616 66 L HA 0.177 4.517 4.340 -0.000 0.000 0.229 66 L C 1.368 178.260 176.870 0.036 0.000 1.110 66 L CA 0.345 55.203 54.840 0.030 0.000 0.884 66 L CB -0.041 42.061 42.059 0.072 0.000 1.115 66 L HN 1.013 nan 8.230 nan 0.000 0.481 67 G N 0.622 109.440 108.800 0.030 0.000 2.550 67 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.277 67 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.277 67 G C 0.049 174.973 174.900 0.040 0.000 1.190 67 G CA 0.003 45.120 45.100 0.029 0.000 0.971 67 G HN 0.121 nan 8.290 nan 0.000 0.559 68 T N 0.673 115.248 114.554 0.035 0.000 2.794 68 T HA 0.528 4.878 4.350 -0.000 0.000 0.296 68 T C -0.203 174.523 174.700 0.043 0.000 0.949 68 T CA 0.548 62.670 62.100 0.038 0.000 1.101 68 T CB 1.424 70.309 68.868 0.029 0.000 0.905 68 T HN 1.449 nan 8.240 nan 0.000 0.516 69 V N 4.923 124.867 119.914 0.050 0.000 2.971 69 V HA 0.690 4.810 4.120 -0.000 0.000 0.309 69 V C -1.608 174.504 176.094 0.030 0.000 1.130 69 V CA -1.114 61.215 62.300 0.048 0.000 0.964 69 V CB 2.217 34.090 31.823 0.084 0.000 1.029 69 V HN 0.720 nan 8.190 nan 0.000 0.427 70 L N 7.247 128.478 121.223 0.013 0.000 2.296 70 L HA 0.706 5.046 4.340 -0.000 0.000 0.286 70 L C -0.822 176.029 176.870 -0.033 0.000 1.023 70 L CA 0.072 54.911 54.840 -0.001 0.000 0.812 70 L CB 1.060 43.120 42.059 0.001 0.000 1.223 70 L HN 0.561 nan 8.230 nan 0.000 0.421 71 I N 4.979 125.516 120.570 -0.055 0.000 2.378 71 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 71 I C 0.239 176.310 176.117 -0.076 0.000 0.992 71 I CA -0.787 60.444 61.300 -0.116 0.000 1.154 71 I CB 1.273 39.154 38.000 -0.198 0.000 1.315 71 I HN 0.539 nan 8.210 nan 0.000 0.448 72 R N 3.652 124.105 120.500 -0.078 0.000 2.401 72 R HA 0.147 4.487 4.340 -0.000 0.000 0.299 72 R C 1.351 177.626 176.300 -0.042 0.000 1.064 72 R CA 0.008 56.080 56.100 -0.047 0.000 1.000 72 R CB 0.819 31.090 30.300 -0.048 0.000 0.973 72 R HN 0.943 nan 8.270 nan 0.000 0.438 73 G N 2.110 110.910 108.800 0.000 0.000 2.462 73 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.220 73 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.220 73 G C 0.988 175.888 174.900 -0.001 0.000 1.121 73 G CA 0.784 45.891 45.100 0.012 0.000 0.758 73 G HN 0.686 nan 8.290 nan 0.000 0.559 74 D N 0.591 120.990 120.400 -0.001 0.000 2.228 74 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 74 D C 2.025 178.311 176.300 -0.023 0.000 0.988 74 D CA 1.059 55.056 54.000 -0.005 0.000 0.864 74 D CB -0.028 40.766 40.800 -0.011 0.000 0.928 74 D HN 0.310 nan 8.370 nan 0.000 0.469 75 N N -0.451 118.221 118.700 -0.048 0.000 2.282 75 N HA 0.065 4.805 4.740 -0.000 0.000 0.185 75 N C 0.197 175.658 175.510 -0.081 0.000 1.099 75 N CA -0.060 52.951 53.050 -0.064 0.000 0.878 75 N CB 0.833 39.268 38.487 -0.088 0.000 0.993 75 N HN 0.282 nan 8.380 nan 0.000 0.481 76 I N 1.512 122.033 120.570 -0.083 0.000 2.618 76 I HA -0.043 4.127 4.170 -0.000 0.000 0.284 76 I C 1.432 177.508 176.117 -0.068 0.000 1.146 76 I CA -0.104 61.138 61.300 -0.098 0.000 1.425 76 I CB 1.243 39.195 38.000 -0.081 0.000 1.383 76 I HN -0.208 nan 8.210 nan 0.000 0.562 77 V N 6.598 126.447 119.914 -0.109 0.000 2.581 77 V HA 0.009 4.129 4.120 -0.000 0.000 0.240 77 V C -0.229 175.909 176.094 0.073 0.000 1.054 77 V CA 0.809 63.088 62.300 -0.035 0.000 1.076 77 V CB -0.192 31.589 31.823 -0.069 0.000 0.748 77 V HN 0.805 nan 8.190 nan 0.000 0.474 78 Y N -2.166 118.126 120.300 -0.014 0.000 2.641 78 Y HA 0.759 5.309 4.550 0.000 0.000 0.333 78 Y C -1.434 174.453 175.900 -0.021 0.000 1.174 78 Y CA -2.268 55.821 58.100 -0.019 0.000 1.057 78 Y CB 0.823 39.275 38.460 -0.013 0.000 1.322 78 Y HN -0.041 nan 8.280 nan 0.000 0.457 79 I N 2.954 123.675 120.570 0.251 0.000 2.533 79 I HA 0.711 4.881 4.170 -0.000 0.000 0.290 79 I C -0.779 175.432 176.117 0.156 0.000 1.056 79 I CA -0.832 60.551 61.300 0.139 0.000 1.057 79 I CB 2.389 40.396 38.000 0.013 0.000 1.240 79 I HN 0.826 nan 8.210 nan 0.000 0.423 80 S N 4.725 120.512 115.700 0.145 0.000 2.595 80 S HA 0.656 5.126 4.470 -0.000 0.000 0.281 80 S C -0.679 173.952 174.600 0.052 0.000 1.117 80 S CA -1.056 57.195 58.200 0.085 0.000 0.873 80 S CB 2.256 65.515 63.200 0.098 0.000 1.108 80 S HN 0.631 nan 8.310 nan 0.000 0.477 81 R N 0.056 120.572 120.500 0.026 0.000 2.641 81 R HA 0.530 4.870 4.340 -0.000 0.000 0.269 81 R C 0.790 177.106 176.300 0.027 0.000 1.074 81 R CA 0.398 56.510 56.100 0.019 0.000 1.133 81 R CB 0.229 30.534 30.300 0.008 0.000 1.029 81 R HN 0.920 nan 8.270 nan 0.000 0.488 82 G N 1.759 110.574 108.800 0.025 0.000 2.504 82 G HA2 0.346 4.306 3.960 -0.000 0.000 0.288 82 G HA3 0.346 4.306 3.960 -0.000 0.000 0.288 82 G C -0.956 173.955 174.900 0.019 0.000 1.182 82 G CA -0.219 44.897 45.100 0.026 0.000 0.894 82 G HN 0.668 nan 8.290 nan 0.000 0.521 83 K N 0.000 120.411 120.400 0.018 0.000 2.780 83 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 83 K CA 0.000 56.295 56.287 0.013 0.000 0.838 83 K CB 0.000 32.507 32.500 0.011 0.000 1.064 83 K HN 0.000 nan 8.250 nan 0.000 0.543