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_D 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 0.000 176.094 176.094 -0.000 0.000 0.000 9 V CA 0.000 62.300 62.300 -0.001 0.000 0.000 9 V CB 0.000 31.819 31.823 -0.007 0.000 0.000 10 N N 2.366 121.068 118.700 0.003 0.000 2.447 10 N HA 0.155 4.892 4.740 -0.005 0.000 0.263 10 N C 1.267 176.778 175.510 0.001 0.000 1.226 10 N CA 0.173 53.224 53.050 0.003 0.000 0.906 10 N CB 1.745 40.236 38.487 0.006 0.000 1.060 10 N HN 0.811 nan 8.380 nan 0.000 0.468 11 V N 1.227 121.141 119.914 -0.000 0.000 3.284 11 V HA -0.168 3.949 4.120 -0.005 0.000 0.273 11 V C 1.051 177.145 176.094 -0.000 0.000 1.178 11 V CA 1.320 63.619 62.300 -0.002 0.000 1.177 11 V CB -0.722 31.100 31.823 -0.002 0.000 0.793 11 V HN 0.764 nan 8.190 nan 0.000 0.536 12 Q N 0.042 119.843 119.800 0.002 0.000 2.164 12 Q HA 0.378 4.715 4.340 -0.005 0.000 0.226 12 Q C 0.263 176.265 176.000 0.005 0.000 0.813 12 Q CA -0.114 55.691 55.803 0.003 0.000 0.978 12 Q CB 0.772 29.512 28.738 0.004 0.000 1.149 12 Q HN 0.630 nan 8.270 nan 0.000 0.489 13 R N 0.601 121.103 120.500 0.004 0.000 2.585 13 R HA 0.221 4.558 4.340 -0.005 0.000 0.278 13 R C -2.337 173.963 176.300 -0.001 0.000 1.663 13 R CA -1.476 54.628 56.100 0.007 0.000 1.592 13 R CB 0.951 31.259 30.300 0.014 0.000 1.200 13 R HN -0.046 nan 8.270 nan 0.000 0.611 14 P HA -0.146 nan 4.420 nan 0.000 0.218 14 P C 0.903 178.179 177.300 -0.041 0.000 1.148 14 P CA 0.856 63.943 63.100 -0.020 0.000 0.822 14 P CB 0.319 32.010 31.700 -0.016 0.000 0.784 15 L N -0.605 120.597 121.223 -0.035 0.000 2.265 15 L HA -0.158 4.179 4.340 -0.005 0.000 0.215 15 L C 1.639 178.465 176.870 -0.074 0.000 1.117 15 L CA 1.690 56.485 54.840 -0.074 0.000 0.782 15 L CB -1.395 40.668 42.059 0.007 0.000 0.914 15 L HN -0.054 nan 8.230 nan 0.000 0.441 16 D N -0.316 120.076 120.400 -0.013 0.000 2.221 16 D HA -0.157 4.480 4.640 -0.005 0.000 0.204 16 D C 2.268 178.553 176.300 -0.026 0.000 0.982 16 D CA 1.252 55.260 54.000 0.013 0.000 0.857 16 D CB -0.039 40.772 40.800 0.017 0.000 0.934 16 D HN 0.337 nan 8.370 nan 0.000 0.475 17 A N 0.317 123.100 122.820 -0.062 0.000 1.978 17 A HA -0.137 4.180 4.320 -0.005 0.000 0.220 17 A C 2.292 179.800 177.584 -0.125 0.000 1.170 17 A CA 0.874 52.867 52.037 -0.072 0.000 0.636 17 A CB -0.591 18.368 19.000 -0.069 0.000 0.810 17 A HN 0.234 nan 8.150 nan 0.000 0.448 18 L N -1.067 119.998 121.223 -0.264 0.000 2.044 18 L HA -0.074 4.263 4.340 -0.005 0.000 0.205 18 L C 2.884 179.604 176.870 -0.251 0.000 1.075 18 L CA 1.075 55.614 54.840 -0.502 0.000 0.747 18 L CB -0.957 40.325 42.059 -1.296 0.000 0.903 18 L HN 0.476 nan 8.230 nan 0.000 0.435 19 G N 0.180 108.973 108.800 -0.011 0.000 2.442 19 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.219 19 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.219 19 G C 1.238 176.219 174.900 0.135 0.000 1.141 19 G CA 0.656 45.931 45.100 0.293 0.000 0.763 19 G HN 0.356 nan 8.290 nan 0.000 0.554 20 N N 0.620 119.353 118.700 0.054 0.000 2.571 20 N HA 0.016 4.753 4.740 -0.005 0.000 0.189 20 N C 1.342 176.868 175.510 0.027 0.000 1.154 20 N CA 0.535 53.606 53.050 0.034 0.000 0.907 20 N CB 0.404 38.899 38.487 0.014 0.000 0.977 20 N HN 0.206 nan 8.380 nan 0.000 0.449 21 S N -0.170 115.547 115.700 0.028 0.000 2.603 21 S HA 0.264 4.731 4.470 -0.005 0.000 0.232 21 S C 0.666 175.300 174.600 0.056 0.000 1.016 21 S CA -0.452 57.763 58.200 0.024 0.000 0.976 21 S CB 0.987 64.181 63.200 -0.010 0.000 0.921 21 S HN 0.188 nan 8.310 nan 0.000 0.516 22 L N 3.047 124.330 121.223 0.100 0.000 2.578 22 L HA 0.017 4.354 4.340 -0.005 0.000 0.279 22 L C 0.575 177.485 176.870 0.068 0.000 1.227 22 L CA 0.180 55.090 54.840 0.115 0.000 0.900 22 L CB -0.008 42.132 42.059 0.134 0.000 1.144 22 L HN 0.325 nan 8.230 nan 0.000 0.496 23 N N 0.363 119.099 118.700 0.059 0.000 2.909 23 N HA -0.171 4.566 4.740 -0.005 0.000 0.242 23 N C -0.386 175.145 175.510 0.035 0.000 0.975 23 N CA 1.160 54.234 53.050 0.041 0.000 0.921 23 N CB -0.731 37.776 38.487 0.033 0.000 1.112 23 N HN 0.556 nan 8.380 nan 0.000 0.581 24 S N 0.485 116.208 115.700 0.038 0.000 2.578 24 S HA 0.589 5.056 4.470 -0.005 0.000 0.301 24 S C -2.429 172.190 174.600 0.032 0.000 1.091 24 S CA -0.955 57.264 58.200 0.031 0.000 1.032 24 S CB 2.692 65.908 63.200 0.027 0.000 1.064 24 S HN -0.092 nan 8.310 nan 0.000 0.508 25 P HA 0.219 nan 4.420 nan 0.000 0.268 25 P C -0.913 176.409 177.300 0.036 0.000 1.205 25 P CA -0.215 62.906 63.100 0.034 0.000 0.771 25 P CB 0.435 32.153 31.700 0.031 0.000 0.858 26 V N 0.624 120.564 119.914 0.044 0.000 3.159 26 V HA 0.609 4.726 4.120 -0.005 0.000 0.308 26 V C -0.971 175.162 176.094 0.065 0.000 1.190 26 V CA -0.987 61.342 62.300 0.048 0.000 1.037 26 V CB 2.258 34.103 31.823 0.036 0.000 1.060 26 V HN 0.245 nan 8.190 nan 0.000 0.437 27 I N 3.165 123.784 120.570 0.081 0.000 2.389 27 I HA 0.496 4.663 4.170 -0.005 0.000 0.288 27 I C -1.053 175.107 176.117 0.073 0.000 0.999 27 I CA -0.608 60.747 61.300 0.091 0.000 1.129 27 I CB 1.873 39.947 38.000 0.124 0.000 1.288 27 I HN 0.437 nan 8.210 nan 0.000 0.444 28 I N 6.008 126.604 120.570 0.045 0.000 2.330 28 I HA 0.296 4.463 4.170 -0.005 0.000 0.289 28 I C -0.022 176.023 176.117 -0.120 0.000 1.001 28 I CA -0.895 60.395 61.300 -0.016 0.000 1.193 28 I CB 1.227 39.254 38.000 0.045 0.000 1.345 28 I HN 0.429 nan 8.210 nan 0.000 0.461 29 K N 7.411 127.563 120.400 -0.413 0.000 2.264 29 K HA 0.563 4.880 4.320 -0.005 0.000 0.277 29 K C -0.875 175.552 176.600 -0.288 0.000 1.067 29 K CA -0.190 55.779 56.287 -0.529 0.000 0.900 29 K CB 0.520 32.213 32.500 -1.346 0.000 1.124 29 K HN 0.506 nan 8.250 nan 0.000 0.469 30 L N 3.371 124.524 121.223 -0.117 0.000 2.387 30 L HA 0.441 4.778 4.340 -0.005 0.000 0.266 30 L C 0.816 177.661 176.870 -0.042 0.000 1.059 30 L CA -1.076 53.740 54.840 -0.039 0.000 0.801 30 L CB 1.024 43.116 42.059 0.055 0.000 1.223 30 L HN 0.560 nan 8.230 nan 0.000 0.456 31 K N 0.243 120.633 120.400 -0.016 0.000 2.159 31 K HA 0.154 4.471 4.320 -0.005 0.000 0.242 31 K C 0.992 177.588 176.600 -0.005 0.000 1.043 31 K CA 0.552 56.834 56.287 -0.008 0.000 0.856 31 K CB -0.105 32.396 32.500 0.002 0.000 1.072 31 K HN 0.868 nan 8.250 nan 0.000 0.514 32 G N 1.221 110.020 108.800 -0.002 0.000 2.200 32 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.267 32 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.267 32 G C -0.452 174.441 174.900 -0.011 0.000 0.993 32 G CA 0.710 45.808 45.100 -0.003 0.000 0.701 32 G HN 0.836 nan 8.290 nan 0.000 0.524 33 D N -1.332 119.058 120.400 -0.017 0.000 2.697 33 D HA -0.188 4.449 4.640 -0.005 0.000 0.238 33 D C 0.538 176.811 176.300 -0.044 0.000 1.152 33 D CA 1.827 55.810 54.000 -0.028 0.000 0.666 33 D CB -0.595 40.196 40.800 -0.015 0.000 1.037 33 D HN 1.002 nan 8.370 nan 0.000 0.423 34 R N 0.536 121.007 120.500 -0.049 0.000 2.604 34 R HA 0.535 4.872 4.340 -0.005 0.000 0.287 34 R C -0.405 175.835 176.300 -0.100 0.000 0.970 34 R CA -0.580 55.475 56.100 -0.076 0.000 0.946 34 R CB 1.842 32.122 30.300 -0.033 0.000 1.127 34 R HN 0.146 nan 8.270 nan 0.000 0.473 35 E N 2.730 122.815 120.200 -0.193 0.000 2.317 35 E HA 0.383 4.730 4.350 -0.005 0.000 0.270 35 E C -1.786 174.613 176.600 -0.335 0.000 0.885 35 E CA -0.674 55.623 56.400 -0.173 0.000 0.760 35 E CB 1.313 30.937 29.700 -0.127 0.000 1.227 35 E HN 0.391 nan 8.360 nan 0.000 0.434 36 F N 1.674 121.592 119.950 -0.053 0.000 2.569 36 F HA 0.523 5.046 4.527 -0.005 0.000 0.312 36 F C -0.289 175.498 175.800 -0.021 0.000 1.109 36 F CA -0.627 57.354 58.000 -0.032 0.000 0.919 36 F CB 2.052 41.033 39.000 -0.031 0.000 1.211 36 F HN 0.279 nan 8.300 nan 0.000 0.446 37 R N 1.888 122.501 120.500 0.190 0.000 2.575 37 R HA 0.848 5.185 4.340 -0.005 0.000 0.293 37 R C -0.441 175.932 176.300 0.121 0.000 0.983 37 R CA -1.092 55.079 56.100 0.117 0.000 0.887 37 R CB 2.243 32.580 30.300 0.062 0.000 1.184 37 R HN 0.884 nan 8.270 nan 0.000 0.445 38 G N 0.573 109.427 108.800 0.090 0.000 2.340 38 G HA2 0.273 4.230 3.960 -0.005 0.000 0.299 38 G HA3 0.273 4.230 3.960 -0.005 0.000 0.299 38 G C -1.687 173.244 174.900 0.051 0.000 1.291 38 G CA -0.631 44.512 45.100 0.071 0.000 0.841 38 G HN 0.263 nan 8.290 nan 0.000 0.500 39 V N 1.094 121.033 119.914 0.042 0.000 2.364 39 V HA 0.412 4.529 4.120 -0.005 0.000 0.272 39 V C 0.383 176.501 176.094 0.039 0.000 1.036 39 V CA -0.551 61.772 62.300 0.038 0.000 0.880 39 V CB 1.009 32.851 31.823 0.032 0.000 0.991 39 V HN 0.707 nan 8.190 nan 0.000 0.460 40 L N 7.056 128.306 121.223 0.046 0.000 2.534 40 L HA 0.219 4.556 4.340 -0.005 0.000 0.271 40 L C 1.079 177.993 176.870 0.074 0.000 1.178 40 L CA 0.938 55.816 54.840 0.063 0.000 0.907 40 L CB 0.215 42.318 42.059 0.073 0.000 1.164 40 L HN 0.516 nan 8.230 nan 0.000 0.482 41 K N 2.352 122.793 120.400 0.068 0.000 2.399 41 K HA 0.317 4.634 4.320 -0.005 0.000 0.196 41 K C 0.137 176.766 176.600 0.049 0.000 1.103 41 K CA 0.245 56.562 56.287 0.050 0.000 0.986 41 K CB 0.573 33.088 32.500 0.024 0.000 0.952 41 K HN 0.593 nan 8.250 nan 0.000 0.541 42 S N -0.150 115.599 115.700 0.082 0.000 2.578 42 S HA 0.655 5.122 4.470 -0.005 0.000 0.272 42 S C -1.998 172.695 174.600 0.155 0.000 1.145 42 S CA -0.846 57.374 58.200 0.032 0.000 0.835 42 S CB 0.764 63.949 63.200 -0.025 0.000 1.104 42 S HN 0.155 nan 8.310 nan 0.000 0.458 43 F N 0.857 120.799 119.950 -0.014 0.000 2.725 43 F HA 0.747 5.273 4.527 -0.003 0.000 0.309 43 F C -1.303 174.484 175.800 -0.023 0.000 1.132 43 F CA -0.900 57.092 58.000 -0.015 0.000 0.957 43 F CB 0.379 39.372 39.000 -0.012 0.000 1.286 43 F HN 0.588 nan 8.300 nan 0.000 0.440 44 D N 1.941 122.443 120.400 0.170 0.000 2.654 44 D HA 0.393 5.030 4.640 -0.005 0.000 0.255 44 D C 1.004 177.362 176.300 0.097 0.000 1.101 44 D CA -0.507 53.511 54.000 0.030 0.000 1.116 44 D CB 0.720 41.511 40.800 -0.014 0.000 1.348 44 D HN 0.888 nan 8.370 nan 0.000 0.609 45 L N -2.186 118.964 121.223 -0.122 0.000 2.456 45 L HA 0.070 4.407 4.340 -0.005 0.000 0.224 45 L C 0.963 177.736 176.870 -0.162 0.000 1.148 45 L CA 0.944 55.697 54.840 -0.145 0.000 0.825 45 L CB -0.681 41.237 42.059 -0.235 0.000 0.937 45 L HN 0.312 nan 8.230 nan 0.000 0.450 46 H N 0.522 119.635 119.070 0.071 0.000 2.553 46 H HA 0.250 4.803 4.556 -0.005 0.000 0.265 46 H C 1.079 176.436 175.328 0.048 0.000 0.964 46 H CA 0.501 56.577 56.048 0.047 0.000 1.156 46 H CB 0.330 30.112 29.762 0.032 0.000 1.411 46 H HN 0.397 nan 8.280 nan 0.000 0.558 47 M N 0.065 119.752 119.600 0.146 0.000 2.965 47 M HA -0.187 4.290 4.480 -0.005 0.000 0.213 47 M C -0.675 175.689 176.300 0.107 0.000 0.564 47 M CA 0.140 55.505 55.300 0.108 0.000 0.784 47 M CB -1.201 31.431 32.600 0.053 0.000 2.816 47 M HN 0.167 nan 8.290 nan 0.000 0.409 48 N N 2.060 120.842 118.700 0.136 0.000 2.508 48 N HA 0.685 5.422 4.740 -0.005 0.000 0.264 48 N C -0.359 175.213 175.510 0.103 0.000 1.216 48 N CA 0.254 53.359 53.050 0.092 0.000 0.943 48 N CB 0.895 39.440 38.487 0.096 0.000 1.113 48 N HN 0.385 nan 8.380 nan 0.000 0.447 49 L N -1.918 119.340 121.223 0.057 0.000 2.568 49 L HA 0.697 5.034 4.340 -0.005 0.000 0.257 49 L C -1.004 175.874 176.870 0.015 0.000 1.024 49 L CA -1.067 53.819 54.840 0.076 0.000 0.854 49 L CB 1.215 43.327 42.059 0.089 0.000 1.460 49 L HN 0.084 nan 8.230 nan 0.000 0.409 50 V N 1.976 121.906 119.914 0.027 0.000 2.540 50 V HA 0.635 4.752 4.120 -0.005 0.000 0.302 50 V C -0.257 175.836 176.094 -0.001 0.000 1.035 50 V CA -0.364 61.932 62.300 -0.007 0.000 0.873 50 V CB 1.646 33.467 31.823 -0.003 0.000 0.992 50 V HN 0.674 nan 8.190 nan 0.000 0.428 51 L N 3.755 124.960 121.223 -0.029 0.000 2.333 51 L HA 0.662 4.999 4.340 -0.005 0.000 0.269 51 L C -0.540 176.328 176.870 -0.002 0.000 1.010 51 L CA -0.709 54.125 54.840 -0.009 0.000 0.818 51 L CB 2.195 44.242 42.059 -0.020 0.000 1.306 51 L HN 0.526 nan 8.230 nan 0.000 0.430 52 N N 0.228 118.937 118.700 0.015 0.000 2.335 52 N HA 0.281 5.018 4.740 -0.005 0.000 0.304 52 N C -1.102 174.425 175.510 0.029 0.000 1.135 52 N CA -0.350 52.710 53.050 0.018 0.000 0.817 52 N CB 1.192 39.689 38.487 0.017 0.000 1.294 52 N HN 0.488 nan 8.380 nan 0.000 0.497 53 D N -0.573 119.845 120.400 0.030 0.000 2.735 53 D HA -0.191 4.446 4.640 -0.005 0.000 0.235 53 D C -0.732 175.601 176.300 0.055 0.000 1.175 53 D CA 0.614 54.637 54.000 0.037 0.000 0.683 53 D CB -0.866 39.952 40.800 0.031 0.000 1.008 53 D HN 0.533 nan 8.370 nan 0.000 0.416 54 A N 0.802 123.666 122.820 0.074 0.000 2.279 54 A HA 0.608 4.925 4.320 -0.005 0.000 0.303 54 A C 0.365 178.039 177.584 0.151 0.000 1.108 54 A CA -0.382 51.732 52.037 0.129 0.000 0.830 54 A CB 1.359 20.447 19.000 0.147 0.000 1.106 54 A HN 0.174 nan 8.150 nan 0.000 0.493 55 E N 0.459 120.763 120.200 0.173 0.000 2.275 55 E HA 0.273 4.620 4.350 -0.005 0.000 0.270 55 E C -1.264 175.310 176.600 -0.043 0.000 0.882 55 E CA -0.480 55.965 56.400 0.076 0.000 0.758 55 E CB 2.319 32.033 29.700 0.024 0.000 1.195 55 E HN 0.748 nan 8.360 nan 0.000 0.419 56 E N 3.431 123.498 120.200 -0.222 0.000 2.227 56 E HA 0.314 4.661 4.350 -0.005 0.000 0.282 56 E C -1.176 175.189 176.600 -0.391 0.000 1.015 56 E CA -0.580 55.393 56.400 -0.712 0.000 0.823 56 E CB 0.678 29.967 29.700 -0.685 0.000 1.081 56 E HN 0.215 nan 8.360 nan 0.000 0.396 57 L N 3.346 124.332 121.223 -0.394 0.000 2.333 57 L HA 0.471 4.808 4.340 -0.005 0.000 0.269 57 L C -0.582 176.177 176.870 -0.184 0.000 1.010 57 L CA -0.397 54.315 54.840 -0.213 0.000 0.818 57 L CB 1.900 43.872 42.059 -0.145 0.000 1.306 57 L HN 0.571 nan 8.230 nan 0.000 0.430 58 E N 1.604 121.734 120.200 -0.117 0.000 2.378 58 E HA 0.229 4.576 4.350 -0.005 0.000 0.282 58 E C -1.530 175.036 176.600 -0.057 0.000 0.910 58 E CA -0.448 55.900 56.400 -0.087 0.000 0.816 58 E CB 1.211 30.863 29.700 -0.081 0.000 1.359 58 E HN 0.598 nan 8.360 nan 0.000 0.397 59 D N 2.064 122.437 120.400 -0.045 0.000 2.716 59 D HA -0.173 4.464 4.640 -0.005 0.000 0.239 59 D C 0.724 177.007 176.300 -0.027 0.000 1.125 59 D CA 1.493 55.476 54.000 -0.029 0.000 0.681 59 D CB -1.003 39.782 40.800 -0.025 0.000 1.070 59 D HN 1.047 nan 8.370 nan 0.000 0.432 60 G N 0.074 108.856 108.800 -0.031 0.000 2.225 60 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.267 60 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.267 60 G C -0.089 174.794 174.900 -0.030 0.000 1.024 60 G CA 0.651 45.736 45.100 -0.026 0.000 0.784 60 G HN 0.397 nan 8.290 nan 0.000 0.507 61 E N -0.293 119.882 120.200 -0.042 0.000 2.244 61 E HA 0.398 4.745 4.350 -0.005 0.000 0.260 61 E C 0.216 176.782 176.600 -0.057 0.000 0.884 61 E CA -0.780 55.595 56.400 -0.041 0.000 0.777 61 E CB 2.019 31.699 29.700 -0.034 0.000 1.197 61 E HN 0.114 nan 8.360 nan 0.000 0.416 62 V N 3.277 123.161 119.914 -0.051 0.000 2.458 62 V HA -0.034 4.083 4.120 -0.005 0.000 0.287 62 V C 1.578 177.637 176.094 -0.058 0.000 1.009 62 V CA 1.220 63.483 62.300 -0.061 0.000 1.091 62 V CB 0.122 31.922 31.823 -0.039 0.000 0.960 62 V HN 0.806 nan 8.190 nan 0.000 0.476 63 T N 2.293 116.798 114.554 -0.081 0.000 3.023 63 T HA 0.325 4.672 4.350 -0.005 0.000 0.253 63 T C 0.492 175.163 174.700 -0.047 0.000 1.038 63 T CA -0.230 61.833 62.100 -0.063 0.000 0.962 63 T CB 0.308 69.132 68.868 -0.075 0.000 1.018 63 T HN 0.554 nan 8.240 nan 0.000 0.521 64 R N -0.030 120.440 120.500 -0.049 0.000 2.664 64 R HA 0.471 4.808 4.340 -0.005 0.000 0.260 64 R C -1.905 174.404 176.300 0.015 0.000 1.062 64 R CA -0.641 55.454 56.100 -0.009 0.000 0.902 64 R CB 1.484 31.790 30.300 0.009 0.000 1.258 64 R HN 0.117 nan 8.270 nan 0.000 0.465 65 R N 3.730 124.251 120.500 0.036 0.000 2.480 65 R HA 0.542 4.879 4.340 -0.005 0.000 0.306 65 R C -1.020 175.320 176.300 0.066 0.000 0.958 65 R CA -0.730 55.401 56.100 0.051 0.000 0.861 65 R CB 1.620 31.938 30.300 0.031 0.000 1.171 65 R HN 0.345 nan 8.270 nan 0.000 0.445 66 L N 1.175 122.451 121.223 0.089 0.000 2.381 66 L HA 0.396 4.733 4.340 -0.005 0.000 0.274 66 L C 1.342 178.244 176.870 0.052 0.000 0.988 66 L CA -0.689 54.195 54.840 0.073 0.000 0.824 66 L CB 2.128 44.244 42.059 0.095 0.000 1.263 66 L HN 0.861 nan 8.230 nan 0.000 0.410 67 G N 1.575 110.395 108.800 0.034 0.000 2.432 67 G HA2 -0.040 3.917 3.960 -0.005 0.000 0.219 67 G HA3 -0.040 3.917 3.960 -0.005 0.000 0.219 67 G C 0.484 175.395 174.900 0.019 0.000 1.135 67 G CA 0.781 45.896 45.100 0.025 0.000 0.767 67 G HN 0.522 nan 8.290 nan 0.000 0.550 68 T N -1.525 113.036 114.554 0.012 0.000 2.982 68 T HA 0.488 4.835 4.350 -0.005 0.000 0.321 68 T C -1.743 172.944 174.700 -0.021 0.000 1.229 68 T CA -0.356 61.742 62.100 -0.003 0.000 1.044 68 T CB 2.642 71.507 68.868 -0.005 0.000 1.184 68 T HN 0.218 nan 8.240 nan 0.000 0.477 69 V N 3.477 123.360 119.914 -0.053 0.000 2.969 69 V HA 0.774 4.891 4.120 -0.005 0.000 0.304 69 V C -1.871 174.149 176.094 -0.122 0.000 1.192 69 V CA -0.906 61.333 62.300 -0.102 0.000 0.962 69 V CB 2.045 33.759 31.823 -0.181 0.000 1.045 69 V HN 0.801 nan 8.190 nan 0.000 0.428 70 L N 7.446 128.602 121.223 -0.110 0.000 2.272 70 L HA 0.687 5.024 4.340 -0.005 0.000 0.289 70 L C -0.721 176.072 176.870 -0.129 0.000 1.032 70 L CA 0.223 55.009 54.840 -0.091 0.000 0.810 70 L CB 1.057 43.086 42.059 -0.051 0.000 1.205 70 L HN 0.600 nan 8.230 nan 0.000 0.422 71 I N 5.327 125.816 120.570 -0.135 0.000 2.354 71 I HA 0.430 4.597 4.170 -0.005 0.000 0.292 71 I C 0.213 176.292 176.117 -0.063 0.000 0.989 71 I CA -0.771 60.441 61.300 -0.147 0.000 1.188 71 I CB 1.216 39.092 38.000 -0.206 0.000 1.342 71 I HN 0.526 nan 8.210 nan 0.000 0.457 72 R N 3.759 124.232 120.500 -0.046 0.000 2.442 72 R HA 0.144 4.481 4.340 -0.005 0.000 0.291 72 R C 1.317 177.617 176.300 -0.000 0.000 1.069 72 R CA 0.011 56.102 56.100 -0.014 0.000 1.022 72 R CB 0.811 31.102 30.300 -0.015 0.000 0.976 72 R HN 0.923 nan 8.270 nan 0.000 0.443 73 G N 2.161 110.978 108.800 0.028 0.000 2.450 73 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.220 73 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.220 73 G C 1.051 175.968 174.900 0.028 0.000 1.130 73 G CA 0.703 45.827 45.100 0.040 0.000 0.760 73 G HN 0.775 nan 8.290 nan 0.000 0.557 74 D N 0.967 121.378 120.400 0.019 0.000 2.263 74 D HA -0.110 4.527 4.640 -0.005 0.000 0.208 74 D C 1.345 177.650 176.300 0.008 0.000 0.971 74 D CA 0.777 54.784 54.000 0.012 0.000 0.867 74 D CB -0.260 40.540 40.800 -0.001 0.000 0.929 74 D HN 0.250 nan 8.370 nan 0.000 0.492 75 N N 0.156 118.859 118.700 0.005 0.000 2.336 75 N HA 0.106 4.843 4.740 -0.005 0.000 0.189 75 N C 0.348 175.858 175.510 -0.000 0.000 1.113 75 N CA -0.033 53.020 53.050 0.005 0.000 0.858 75 N CB 1.081 39.573 38.487 0.008 0.000 0.970 75 N HN 0.361 nan 8.380 nan 0.000 0.471 76 I N 0.661 121.229 120.570 -0.002 0.000 2.428 76 I HA 0.053 4.220 4.170 -0.005 0.000 0.289 76 I C 1.359 177.469 176.117 -0.011 0.000 1.019 76 I CA -0.310 60.980 61.300 -0.017 0.000 1.351 76 I CB 1.782 39.775 38.000 -0.011 0.000 1.412 76 I HN -0.242 nan 8.210 nan 0.000 0.513 77 V N 5.901 125.789 119.914 -0.045 0.000 2.521 77 V HA 0.030 4.147 4.120 -0.005 0.000 0.239 77 V C -0.357 175.797 176.094 0.100 0.000 1.053 77 V CA 0.770 63.073 62.300 0.006 0.000 1.073 77 V CB 0.017 31.826 31.823 -0.024 0.000 0.746 77 V HN 0.779 nan 8.190 nan 0.000 0.476 78 Y N -2.053 118.253 120.300 0.009 0.000 2.624 78 Y HA 0.749 5.298 4.550 -0.001 0.000 0.334 78 Y C -1.404 174.495 175.900 -0.001 0.000 1.155 78 Y CA -2.286 55.814 58.100 -0.001 0.000 1.046 78 Y CB 0.896 39.355 38.460 -0.002 0.000 1.316 78 Y HN -0.034 nan 8.280 nan 0.000 0.457 79 I N 2.618 123.369 120.570 0.301 0.000 2.436 79 I HA 0.461 4.628 4.170 -0.005 0.000 0.289 79 I C -0.624 175.621 176.117 0.213 0.000 1.010 79 I CA -0.879 60.530 61.300 0.182 0.000 1.098 79 I CB 2.151 40.174 38.000 0.038 0.000 1.266 79 I HN 0.703 nan 8.210 nan 0.000 0.434 80 S N 7.583 123.414 115.700 0.219 0.000 2.594 80 S HA 0.551 5.018 4.470 -0.005 0.000 0.322 80 S C -2.347 172.294 174.600 0.068 0.000 1.085 80 S CA -1.368 56.909 58.200 0.127 0.000 1.116 80 S CB 0.804 64.100 63.200 0.160 0.000 0.979 80 S HN 0.254 nan 8.310 nan 0.000 0.465 81 P HA 0.000 nan 4.420 nan 0.000 0.216 81 P CA 0.000 63.110 63.100 0.017 0.000 0.800 81 P CB 0.000 31.700 31.700 -0.000 0.000 0.726