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 1n9r_1_C DATA FIRST_RESID 19 DATA SEQUENCE LKGLVNHRVG VKLKFNSTEY RGTLVSTDNY FNLQLNEAEE FVAGVSHGTL DATA SEQUENCE GEIFIRCNNV LYIRELPN 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.803 176.870 -0.111 0.000 1.165 19 L CA 0.000 54.747 54.840 -0.155 0.000 0.813 19 L CB 0.000 41.877 42.059 -0.304 0.000 0.961 20 K N 0.818 121.169 120.400 -0.082 0.000 2.442 20 K HA -0.087 4.233 4.320 0.000 0.000 0.200 20 K C 1.518 178.105 176.600 -0.022 0.000 1.045 20 K CA 1.148 57.409 56.287 -0.044 0.000 0.937 20 K CB -0.230 32.253 32.500 -0.028 0.000 0.757 20 K HN 0.500 nan 8.250 nan 0.000 0.474 21 G N 0.688 109.462 108.800 -0.043 0.000 2.598 21 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 21 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 21 G C 1.207 176.055 174.900 -0.087 0.000 1.131 21 G CA 0.111 45.184 45.100 -0.045 0.000 0.785 21 G HN 0.160 nan 8.290 nan 0.000 0.539 22 L N 0.786 121.965 121.223 -0.074 0.000 2.585 22 L HA 0.203 4.543 4.340 0.000 0.000 0.226 22 L C 0.706 177.699 176.870 0.205 0.000 1.113 22 L CA -0.399 54.395 54.840 -0.077 0.000 0.876 22 L CB 0.386 42.391 42.059 -0.090 0.000 1.072 22 L HN -0.099 nan 8.230 nan 0.000 0.468 23 V N 1.750 121.749 119.914 0.142 0.000 2.814 23 V HA -0.131 3.989 4.120 0.000 0.000 0.307 23 V C 1.173 177.348 176.094 0.135 0.000 1.089 23 V CA 0.602 62.967 62.300 0.107 0.000 1.212 23 V CB 0.301 32.153 31.823 0.048 0.000 0.912 23 V HN 0.625 nan 8.190 nan 0.000 0.497 24 N N 0.849 119.564 118.700 0.025 0.000 2.815 24 N HA -0.190 4.550 4.740 0.000 0.000 0.247 24 N C 0.077 175.481 175.510 -0.177 0.000 1.030 24 N CA 1.262 54.268 53.050 -0.075 0.000 0.881 24 N CB -0.937 37.482 38.487 -0.113 0.000 1.134 24 N HN 0.915 nan 8.380 nan 0.000 0.582 25 H N 0.125 119.184 119.070 -0.019 0.000 2.496 25 H HA 0.386 4.942 4.556 0.000 0.000 0.342 25 H C 0.732 176.052 175.328 -0.014 0.000 1.170 25 H CA -0.403 55.636 56.048 -0.015 0.000 1.274 25 H CB 0.872 30.625 29.762 -0.014 0.000 1.538 25 H HN -0.006 nan 8.280 nan 0.000 0.542 26 R N 1.919 122.487 120.500 0.114 0.000 2.248 26 R HA 0.312 4.652 4.340 0.000 0.000 0.328 26 R C -0.817 175.519 176.300 0.059 0.000 1.067 26 R CA -0.347 55.789 56.100 0.059 0.000 0.924 26 R CB -0.188 30.131 30.300 0.033 0.000 1.013 26 R HN 0.489 nan 8.270 nan 0.000 0.454 27 V N 0.742 120.683 119.914 0.044 0.000 3.158 27 V HA 0.915 5.035 4.120 0.000 0.000 0.315 27 V C -0.155 175.952 176.094 0.022 0.000 1.148 27 V CA -0.837 61.485 62.300 0.037 0.000 1.042 27 V CB 2.026 33.875 31.823 0.044 0.000 1.101 27 V HN 0.725 nan 8.190 nan 0.000 0.448 28 G N 0.260 109.076 108.800 0.026 0.000 2.626 28 G HA2 0.604 4.564 3.960 0.000 0.000 0.304 28 G HA3 0.604 4.564 3.960 0.000 0.000 0.304 28 G C -1.270 173.640 174.900 0.017 0.000 1.385 28 G CA -0.572 44.531 45.100 0.005 0.000 0.957 28 G HN 1.006 nan 8.290 nan 0.000 0.504 29 V N 2.532 122.454 119.914 0.013 0.000 2.311 29 V HA 0.337 4.458 4.120 0.000 0.000 0.275 29 V C 0.294 176.309 176.094 -0.133 0.000 1.022 29 V CA -0.896 61.395 62.300 -0.015 0.000 0.830 29 V CB 0.997 32.873 31.823 0.088 0.000 1.012 29 V HN 0.730 nan 8.190 nan 0.000 0.452 30 K N 4.826 125.005 120.400 -0.369 0.000 2.174 30 K HA 0.635 4.955 4.320 0.000 0.000 0.275 30 K C -0.747 175.616 176.600 -0.396 0.000 1.015 30 K CA -0.239 55.750 56.287 -0.496 0.000 0.933 30 K CB 0.894 32.804 32.500 -0.983 0.000 1.025 30 K HN 0.593 nan 8.250 nan 0.000 0.463 31 L N 4.331 125.323 121.223 -0.386 0.000 2.352 31 L HA 0.357 4.698 4.340 0.000 0.000 0.269 31 L C 1.127 177.745 176.870 -0.421 0.000 1.034 31 L CA -0.761 53.817 54.840 -0.438 0.000 0.806 31 L CB 1.399 43.047 42.059 -0.685 0.000 1.244 31 L HN 0.719 nan 8.230 nan 0.000 0.447 32 K N 1.507 121.703 120.400 -0.341 0.000 2.009 32 K HA -0.082 4.238 4.320 0.000 0.000 0.210 32 K C 0.251 176.799 176.600 -0.088 0.000 1.049 32 K CA 1.402 57.611 56.287 -0.131 0.000 0.929 32 K CB -0.330 32.199 32.500 0.048 0.000 0.714 32 K HN 0.405 nan 8.250 nan 0.000 0.440 33 F N 0.754 120.691 119.950 -0.021 0.000 2.377 33 F HA 0.391 4.918 4.527 0.000 0.000 0.328 33 F C 0.596 176.378 175.800 -0.030 0.000 1.094 33 F CA -1.505 56.485 58.000 -0.017 0.000 1.093 33 F CB 0.358 39.354 39.000 -0.006 0.000 1.214 33 F HN 0.003 nan 8.300 nan 0.000 0.518 34 N N -0.191 118.600 118.700 0.152 0.000 1.275 34 N HA -0.234 4.507 4.740 0.000 0.000 0.130 34 N C -0.352 175.136 175.510 -0.037 0.000 0.862 34 N CA 1.404 54.485 53.050 0.052 0.000 0.908 34 N CB -1.362 37.162 38.487 0.061 0.000 1.078 34 N HN 1.071 nan 8.380 nan 0.000 0.600 35 S N -1.242 114.413 115.700 -0.075 0.000 2.407 35 S HA 0.481 4.951 4.470 0.000 0.000 0.166 35 S C -0.833 173.675 174.600 -0.153 0.000 1.445 35 S CA -0.503 57.637 58.200 -0.099 0.000 1.260 35 S CB 0.687 63.853 63.200 -0.056 0.000 1.401 35 S HN 0.486 nan 8.310 nan 0.000 0.379 36 T N 2.152 116.566 114.554 -0.234 0.000 2.823 36 T HA 0.565 4.915 4.350 0.000 0.000 0.279 36 T C -0.891 173.575 174.700 -0.390 0.000 0.998 36 T CA -0.412 61.495 62.100 -0.322 0.000 0.994 36 T CB 1.680 70.324 68.868 -0.374 0.000 0.960 36 T HN 0.630 nan 8.240 nan 0.000 0.448 37 E N 2.180 122.163 120.200 -0.361 0.000 2.256 37 E HA 0.343 4.694 4.350 0.000 0.000 0.268 37 E C -1.502 174.915 176.600 -0.305 0.000 0.877 37 E CA -0.702 55.517 56.400 -0.301 0.000 0.757 37 E CB 1.349 30.949 29.700 -0.167 0.000 1.183 37 E HN 0.612 nan 8.360 nan 0.000 0.418 38 Y N 2.850 123.152 120.300 0.003 0.000 2.341 38 Y HA 0.368 4.918 4.550 0.000 0.000 0.340 38 Y C 0.328 176.259 175.900 0.052 0.000 0.997 38 Y CA -0.693 57.440 58.100 0.054 0.000 1.149 38 Y CB 1.164 39.631 38.460 0.013 0.000 1.171 38 Y HN 0.223 nan 8.280 nan 0.000 0.494 39 R N 2.405 123.059 120.500 0.257 0.000 2.460 39 R HA 0.805 5.146 4.340 0.000 0.000 0.303 39 R C -0.069 176.316 176.300 0.143 0.000 0.968 39 R CA -0.752 55.426 56.100 0.131 0.000 0.889 39 R CB 1.762 32.068 30.300 0.011 0.000 1.123 39 R HN 0.885 nan 8.270 nan 0.000 0.455 40 G N 0.365 109.211 108.800 0.077 0.000 2.341 40 G HA2 0.151 4.112 3.960 0.000 0.000 0.299 40 G HA3 0.151 4.112 3.960 0.000 0.000 0.299 40 G C -1.335 173.580 174.900 0.026 0.000 1.274 40 G CA -0.655 44.476 45.100 0.052 0.000 0.853 40 G HN 0.362 nan 8.290 nan 0.000 0.493 41 T N 0.740 115.298 114.554 0.006 0.000 2.837 41 T HA 0.460 4.810 4.350 0.000 0.000 0.285 41 T C -0.240 174.451 174.700 -0.015 0.000 0.984 41 T CA -0.205 61.894 62.100 -0.001 0.000 1.049 41 T CB 1.535 70.393 68.868 -0.017 0.000 0.947 41 T HN 0.579 nan 8.240 nan 0.000 0.472 42 L N 5.796 127.021 121.223 0.003 0.000 2.334 42 L HA 0.280 4.620 4.340 0.000 0.000 0.286 42 L C 0.989 177.845 176.870 -0.024 0.000 1.108 42 L CA 0.319 55.151 54.840 -0.012 0.000 0.875 42 L CB -0.229 41.837 42.059 0.012 0.000 1.246 42 L HN 0.561 nan 8.230 nan 0.000 0.439 43 V N 2.858 122.736 119.914 -0.059 0.000 2.255 43 V HA -0.003 4.117 4.120 0.000 0.000 0.243 43 V C 1.132 177.202 176.094 -0.040 0.000 1.038 43 V CA 1.549 63.815 62.300 -0.058 0.000 1.008 43 V CB -0.407 31.359 31.823 -0.095 0.000 0.645 43 V HN 0.938 nan 8.190 nan 0.000 0.449 44 S N -2.284 113.386 115.700 -0.050 0.000 2.615 44 S HA 0.699 5.169 4.470 0.000 0.000 0.269 44 S C -0.751 173.836 174.600 -0.021 0.000 1.161 44 S CA -0.117 58.070 58.200 -0.022 0.000 0.817 44 S CB 2.548 65.749 63.200 0.003 0.000 1.131 44 S HN 0.276 nan 8.310 nan 0.000 0.467 45 T N 0.450 114.998 114.554 -0.011 0.000 2.637 45 T HA 0.786 5.137 4.350 0.000 0.000 0.303 45 T C -2.203 172.498 174.700 0.003 0.000 1.288 45 T CA -0.331 61.761 62.100 -0.014 0.000 1.040 45 T CB 1.006 69.831 68.868 -0.072 0.000 1.644 45 T HN 1.190 nan 8.240 nan 0.000 0.480 46 D N -1.452 118.948 120.400 -0.000 0.000 2.722 46 D HA 0.277 4.917 4.640 0.000 0.000 0.231 46 D C 0.333 176.666 176.300 0.055 0.000 1.218 46 D CA -0.698 53.323 54.000 0.035 0.000 0.753 46 D CB 0.195 41.035 40.800 0.068 0.000 1.471 46 D HN 0.269 nan 8.370 nan 0.000 0.455 47 N N 0.385 119.127 118.700 0.070 0.000 2.182 47 N HA -0.286 4.454 4.740 0.000 0.000 0.200 47 N C 0.993 176.621 175.510 0.196 0.000 0.989 47 N CA 1.638 54.744 53.050 0.092 0.000 0.907 47 N CB -0.523 38.040 38.487 0.127 0.000 1.048 47 N HN 0.517 nan 8.380 nan 0.000 0.494 48 Y N -0.118 120.248 120.300 0.109 0.000 2.736 48 Y HA -0.105 4.445 4.550 0.000 0.000 0.298 48 Y C 0.280 176.354 175.900 0.290 0.000 1.156 48 Y CA 0.319 58.520 58.100 0.169 0.000 1.384 48 Y CB -0.664 37.861 38.460 0.107 0.000 0.976 48 Y HN -0.028 nan 8.280 nan 0.000 0.556 49 F N -0.226 119.803 119.950 0.131 0.000 3.091 49 F HA -0.324 4.203 4.527 0.000 0.000 0.288 49 F C -0.241 175.622 175.800 0.105 0.000 0.907 49 F CA 0.356 58.408 58.000 0.087 0.000 1.028 49 F CB -1.387 37.642 39.000 0.048 0.000 1.022 49 F HN 0.093 nan 8.300 nan 0.000 0.665 50 N N 1.929 120.777 118.700 0.246 0.000 2.444 50 N HA 0.674 5.414 4.740 0.000 0.000 0.262 50 N C -0.646 174.940 175.510 0.128 0.000 0.974 50 N CA -0.380 52.787 53.050 0.195 0.000 0.933 50 N CB 1.644 40.247 38.487 0.194 0.000 1.137 50 N HN 0.205 nan 8.380 nan 0.000 0.498 51 L N -0.398 120.884 121.223 0.100 0.000 2.371 51 L HA 0.611 4.951 4.340 0.000 0.000 0.262 51 L C -0.227 176.613 176.870 -0.051 0.000 1.006 51 L CA -0.927 53.929 54.840 0.027 0.000 0.818 51 L CB 1.662 43.726 42.059 0.009 0.000 1.354 51 L HN 0.301 nan 8.230 nan 0.000 0.415 52 Q N 1.365 121.070 119.800 -0.159 0.000 2.316 52 Q HA 0.698 5.038 4.340 0.000 0.000 0.264 52 Q C -1.866 173.940 176.000 -0.323 0.000 0.987 52 Q CA -0.747 54.781 55.803 -0.458 0.000 0.852 52 Q CB 2.153 30.573 28.738 -0.530 0.000 1.287 52 Q HN 0.782 nan 8.270 nan 0.000 0.448 53 L N 3.906 124.919 121.223 -0.350 0.000 2.365 53 L HA 0.516 4.856 4.340 0.000 0.000 0.273 53 L C -0.948 175.816 176.870 -0.177 0.000 1.000 53 L CA -0.377 54.350 54.840 -0.189 0.000 0.819 53 L CB 1.865 43.850 42.059 -0.124 0.000 1.284 53 L HN 0.649 nan 8.230 nan 0.000 0.418 54 N N 2.988 121.626 118.700 -0.104 0.000 2.361 54 N HA 0.277 5.017 4.740 0.000 0.000 0.302 54 N C -0.761 174.732 175.510 -0.028 0.000 1.074 54 N CA -0.138 52.867 53.050 -0.075 0.000 0.850 54 N CB 1.552 40.001 38.487 -0.062 0.000 1.228 54 N HN 0.675 nan 8.380 nan 0.000 0.491 55 E N -0.308 119.885 120.200 -0.012 0.000 2.340 55 E HA -0.199 4.151 4.350 0.000 0.000 0.240 55 E C -0.886 175.740 176.600 0.044 0.000 1.154 55 E CA 0.339 56.749 56.400 0.017 0.000 0.717 55 E CB -1.181 28.531 29.700 0.019 0.000 1.250 55 E HN 0.632 nan 8.360 nan 0.000 0.386 56 A N 1.591 124.435 122.820 0.040 0.000 2.409 56 A HA 0.362 4.682 4.320 0.000 0.000 0.262 56 A C 0.140 177.803 177.584 0.132 0.000 1.113 56 A CA 0.046 52.134 52.037 0.085 0.000 0.790 56 A CB 0.678 19.702 19.000 0.040 0.000 1.046 56 A HN 0.312 nan 8.150 nan 0.000 0.496 57 E N 1.592 121.920 120.200 0.214 0.000 2.210 57 E HA 0.291 4.641 4.350 0.000 0.000 0.266 57 E C -0.860 175.902 176.600 0.270 0.000 0.883 57 E CA -0.409 56.114 56.400 0.205 0.000 0.761 57 E CB 1.165 31.032 29.700 0.278 0.000 1.156 57 E HN 0.752 nan 8.360 nan 0.000 0.412 58 E N 4.059 124.321 120.200 0.103 0.000 2.194 58 E HA 0.209 4.559 4.350 0.000 0.000 0.284 58 E C -1.376 175.082 176.600 -0.236 0.000 1.035 58 E CA -0.362 56.057 56.400 0.033 0.000 0.836 58 E CB 0.528 30.268 29.700 0.067 0.000 1.070 58 E HN 0.271 nan 8.360 nan 0.000 0.401 59 F N 3.419 123.253 119.950 -0.193 0.000 2.444 59 F HA 0.332 4.859 4.527 0.000 0.000 0.342 59 F C -0.381 175.246 175.800 -0.289 0.000 1.121 59 F CA -0.754 57.136 58.000 -0.182 0.000 0.997 59 F CB 1.783 40.710 39.000 -0.122 0.000 1.130 59 F HN 0.154 nan 8.300 nan 0.000 0.454 60 V N 3.606 123.371 119.914 -0.247 0.000 2.350 60 V HA 0.562 4.682 4.120 0.000 0.000 0.285 60 V C 0.241 176.256 176.094 -0.131 0.000 1.014 60 V CA -0.862 61.253 62.300 -0.309 0.000 0.831 60 V CB 0.973 32.376 31.823 -0.701 0.000 1.000 60 V HN 0.991 nan 8.190 nan 0.000 0.433 61 A N 4.184 126.965 122.820 -0.065 0.000 2.745 61 A HA 0.011 4.331 4.320 0.000 0.000 0.296 61 A C 1.644 179.251 177.584 0.037 0.000 1.500 61 A CA 1.337 53.367 52.037 -0.012 0.000 0.766 61 A CB -1.553 17.443 19.000 -0.007 0.000 1.030 61 A HN 2.603 nan 8.150 nan 0.000 0.489 62 G N -3.662 105.190 108.800 0.087 0.000 2.143 62 G HA2 0.065 4.025 3.960 0.000 0.000 0.248 62 G HA3 0.065 4.025 3.960 0.000 0.000 0.248 62 G C 0.174 175.228 174.900 0.256 0.000 0.991 62 G CA 0.548 45.747 45.100 0.165 0.000 0.689 62 G HN 1.918 nan 8.290 nan 0.000 0.522 63 V N 0.605 120.633 119.914 0.191 0.000 2.531 63 V HA 0.686 4.806 4.120 0.000 0.000 0.301 63 V C 0.754 176.802 176.094 -0.077 0.000 1.034 63 V CA -0.246 62.122 62.300 0.113 0.000 0.865 63 V CB 1.712 33.600 31.823 0.108 0.000 0.995 63 V HN 0.717 nan 8.190 nan 0.000 0.424 64 S N 3.429 118.951 115.700 -0.298 0.000 2.537 64 S HA 0.134 4.605 4.470 0.000 0.000 0.286 64 S C 0.492 175.018 174.600 -0.124 0.000 1.299 64 S CA 0.084 57.892 58.200 -0.652 0.000 1.067 64 S CB -0.078 62.781 63.200 -0.569 0.000 0.864 64 S HN 0.836 nan 8.310 nan 0.000 0.494 65 H N 3.202 122.074 119.070 -0.331 0.000 2.469 65 H HA 0.394 4.950 4.556 0.000 0.000 0.286 65 H C 0.899 176.151 175.328 -0.127 0.000 1.106 65 H CA -0.208 55.741 56.048 -0.165 0.000 1.055 65 H CB 0.174 29.873 29.762 -0.105 0.000 1.618 65 H HN 1.000 nan 8.280 nan 0.000 0.559 66 G N 0.506 109.270 108.800 -0.059 0.000 2.515 66 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 66 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 66 G C -0.670 174.220 174.900 -0.016 0.000 1.274 66 G CA -1.035 44.046 45.100 -0.031 0.000 0.874 66 G HN 0.089 nan 8.290 nan 0.000 0.631 67 T N 1.442 115.999 114.554 0.006 0.000 2.799 67 T HA 0.639 4.989 4.350 0.000 0.000 0.286 67 T C 0.873 175.598 174.700 0.042 0.000 0.973 67 T CA -0.212 61.906 62.100 0.030 0.000 1.035 67 T CB 0.904 69.788 68.868 0.026 0.000 0.932 67 T HN 0.568 nan 8.240 nan 0.000 0.469 68 L N 1.530 122.787 121.223 0.057 0.000 2.400 68 L HA 0.646 4.986 4.340 0.000 0.000 0.264 68 L C 1.566 178.453 176.870 0.028 0.000 1.061 68 L CA -0.858 54.007 54.840 0.043 0.000 0.799 68 L CB 0.669 42.752 42.059 0.041 0.000 1.240 68 L HN 0.766 nan 8.230 nan 0.000 0.461 69 G N -0.458 108.355 108.800 0.021 0.000 3.056 69 G HA2 0.082 4.042 3.960 0.000 0.000 0.175 69 G HA3 0.082 4.042 3.960 0.000 0.000 0.175 69 G C -0.057 174.841 174.900 -0.003 0.000 1.894 69 G CA -0.201 44.909 45.100 0.016 0.000 0.910 69 G HN 0.519 nan 8.290 nan 0.000 0.462 70 E N 0.689 120.886 120.200 -0.005 0.000 2.216 70 E HA 0.444 4.795 4.350 0.000 0.000 0.279 70 E C -0.375 176.198 176.600 -0.045 0.000 0.997 70 E CA -0.187 56.176 56.400 -0.061 0.000 0.817 70 E CB 1.875 31.562 29.700 -0.022 0.000 1.096 70 E HN 0.480 nan 8.360 nan 0.000 0.393 71 I N -1.149 119.324 120.570 -0.162 0.000 2.865 71 I HA 0.552 4.722 4.170 0.000 0.000 0.302 71 I C -1.152 174.823 176.117 -0.237 0.000 1.140 71 I CA -1.065 60.187 61.300 -0.081 0.000 1.021 71 I CB 1.626 39.540 38.000 -0.142 0.000 1.233 71 I HN 0.129 nan 8.210 nan 0.000 0.427 72 F N 5.025 124.938 119.950 -0.062 0.000 2.467 72 F HA 0.642 5.169 4.527 0.000 0.000 0.336 72 F C -0.038 175.733 175.800 -0.047 0.000 1.123 72 F CA -0.576 57.400 58.000 -0.039 0.000 0.964 72 F CB 1.742 40.729 39.000 -0.022 0.000 1.136 72 F HN 0.245 nan 8.300 nan 0.000 0.447 73 I N 3.734 124.359 120.570 0.091 0.000 2.493 73 I HA 0.465 4.635 4.170 0.000 0.000 0.298 73 I C -0.058 176.127 176.117 0.113 0.000 0.998 73 I CA -1.113 60.221 61.300 0.057 0.000 1.137 73 I CB 1.588 39.591 38.000 0.005 0.000 1.310 73 I HN 0.376 nan 8.210 nan 0.000 0.445 74 R N 3.108 123.675 120.500 0.112 0.000 2.297 74 R HA 0.195 4.536 4.340 0.000 0.000 0.308 74 R C 1.018 177.404 176.300 0.142 0.000 1.029 74 R CA -0.292 55.889 56.100 0.134 0.000 0.929 74 R CB 1.480 31.852 30.300 0.119 0.000 1.046 74 R HN 1.071 nan 8.270 nan 0.000 0.461 75 C N 3.206 122.615 119.300 0.183 0.000 2.304 75 C HA -0.272 4.189 4.460 0.000 0.000 0.269 75 C C 1.777 176.810 174.990 0.071 0.000 1.136 75 C CA 1.494 60.613 59.018 0.170 0.000 1.796 75 C CB -1.277 26.580 27.740 0.194 0.000 2.017 75 C HN 0.906 nan 8.230 nan 0.000 0.431 76 N N 2.260 121.003 118.700 0.072 0.000 2.089 76 N HA -0.201 4.539 4.740 0.000 0.000 0.198 76 N C 1.082 176.623 175.510 0.051 0.000 1.017 76 N CA 1.993 55.070 53.050 0.045 0.000 0.880 76 N CB -0.525 38.004 38.487 0.069 0.000 1.042 76 N HN 0.722 nan 8.380 nan 0.000 0.446 77 N N 0.686 119.440 118.700 0.090 0.000 2.521 77 N HA 0.013 4.753 4.740 0.000 0.000 0.188 77 N C -0.332 175.170 175.510 -0.013 0.000 1.146 77 N CA 0.269 53.382 53.050 0.106 0.000 0.893 77 N CB 0.330 38.929 38.487 0.188 0.000 0.975 77 N HN 0.049 nan 8.380 nan 0.000 0.451 78 V N 1.836 121.739 119.914 -0.019 0.000 2.465 78 V HA 0.096 4.216 4.120 0.000 0.000 0.279 78 V C 1.176 177.203 176.094 -0.111 0.000 1.045 78 V CA -0.426 61.839 62.300 -0.059 0.000 0.938 78 V CB 1.964 33.798 31.823 0.018 0.000 0.986 78 V HN -0.002 nan 8.190 nan 0.000 0.467 79 L N 5.462 126.589 121.223 -0.160 0.000 2.185 79 L HA 0.345 4.685 4.340 0.000 0.000 0.198 79 L C 0.179 177.050 176.870 0.001 0.000 1.079 79 L CA 1.348 56.121 54.840 -0.112 0.000 0.780 79 L CB -0.014 41.951 42.059 -0.158 0.000 0.955 79 L HN 0.773 nan 8.230 nan 0.000 0.462 80 Y N -2.444 117.846 120.300 -0.016 0.000 2.670 80 Y HA 0.683 5.233 4.550 0.000 0.000 0.334 80 Y C -1.199 174.743 175.900 0.070 0.000 1.185 80 Y CA -2.341 55.778 58.100 0.031 0.000 1.053 80 Y CB 0.397 38.862 38.460 0.009 0.000 1.298 80 Y HN -0.106 nan 8.280 nan 0.000 0.459 81 I N 2.703 123.514 120.570 0.402 0.000 2.465 81 I HA 0.667 4.837 4.170 0.000 0.000 0.291 81 I C -0.638 175.647 176.117 0.280 0.000 1.014 81 I CA -0.966 60.498 61.300 0.272 0.000 1.093 81 I CB 2.082 40.196 38.000 0.190 0.000 1.267 81 I HN 0.797 nan 8.210 nan 0.000 0.431 82 R N 3.221 123.857 120.500 0.226 0.000 2.888 82 R HA 0.645 4.985 4.340 0.000 0.000 0.266 82 R C -1.028 175.307 176.300 0.059 0.000 1.020 82 R CA -0.966 55.211 56.100 0.129 0.000 0.963 82 R CB 1.763 32.150 30.300 0.145 0.000 1.197 82 R HN 0.538 nan 8.270 nan 0.000 0.481 83 E N 2.355 122.566 120.200 0.018 0.000 2.167 83 E HA 0.204 4.554 4.350 0.000 0.000 0.284 83 E C -0.794 175.809 176.600 0.004 0.000 1.016 83 E CA -0.662 55.740 56.400 0.005 0.000 0.817 83 E CB 0.891 30.573 29.700 -0.030 0.000 1.080 83 E HN 0.461 nan 8.360 nan 0.000 0.397 84 L N 6.901 128.128 121.223 0.006 0.000 2.367 84 L HA 0.253 4.594 4.340 0.000 0.000 0.275 84 L C -1.712 175.155 176.870 -0.005 0.000 1.129 84 L CA -2.007 52.823 54.840 -0.015 0.000 0.839 84 L CB 0.295 42.334 42.059 -0.033 0.000 1.133 84 L HN 0.519 nan 8.230 nan 0.000 0.453 85 P HA -0.069 nan 4.420 nan 0.000 0.253 85 P C -0.210 177.089 177.300 -0.001 0.000 1.170 85 P CA 0.086 63.181 63.100 -0.009 0.000 0.806 85 P CB -0.262 31.427 31.700 -0.017 0.000 0.775 86 N N 0.000 118.707 118.700 0.012 0.000 0.000 86 N HA 0.000 4.740 4.740 0.000 0.000 0.000 86 N CA 0.000 53.059 53.050 0.016 0.000 0.000 86 N CB 0.000 38.498 38.487 0.019 0.000 0.000 86 N HN 0.000 nan 8.380 nan 0.000 0.000