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 1lm8_1_C DATA FIRST_RESID 17 DATA SEQUENCE MYVKLISSDG HEFIVKREHA LTSGTIKAML SGPXXXXXXX XNEVNFREIP DATA SEQUENCE SHVLSKVCMY FTYKVRYTNS STEIPEFPIA PEIALELLMA ANFLDC 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.208 176.300 -0.154 0.000 1.140 17 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 17 M CB 0.000 32.664 32.600 0.107 0.000 1.302 18 Y N 0.486 120.784 120.300 -0.003 0.000 2.512 18 Y HA 0.684 5.234 4.550 -0.000 0.000 0.348 18 Y C -0.650 175.266 175.900 0.026 0.000 0.990 18 Y CA -0.769 57.335 58.100 0.007 0.000 1.033 18 Y CB 2.035 40.501 38.460 0.010 0.000 1.259 18 Y HN 0.133 nan 8.280 nan 0.000 0.461 19 V N 0.185 120.222 119.914 0.204 0.000 2.680 19 V HA 0.649 4.769 4.120 -0.000 0.000 0.309 19 V C -1.095 175.119 176.094 0.200 0.000 1.052 19 V CA -1.206 61.190 62.300 0.159 0.000 0.908 19 V CB 1.813 33.708 31.823 0.119 0.000 1.001 19 V HN 0.770 nan 8.190 nan 0.000 0.431 20 K N 4.658 125.154 120.400 0.160 0.000 2.293 20 K HA 0.647 4.967 4.320 -0.000 0.000 0.267 20 K C -1.323 175.390 176.600 0.189 0.000 1.010 20 K CA -0.705 55.683 56.287 0.169 0.000 0.875 20 K CB 1.287 33.850 32.500 0.105 0.000 1.106 20 K HN 0.885 nan 8.250 nan 0.000 0.450 21 L N 5.622 127.018 121.223 0.288 0.000 2.295 21 L HA 0.456 4.796 4.340 -0.000 0.000 0.285 21 L C -0.250 176.839 176.870 0.365 0.000 1.035 21 L CA -1.137 53.916 54.840 0.354 0.000 0.806 21 L CB 1.235 43.588 42.059 0.491 0.000 1.214 21 L HN 0.490 nan 8.230 nan 0.000 0.426 22 I N 2.203 122.940 120.570 0.278 0.000 2.354 22 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 22 I C 0.636 176.932 176.117 0.298 0.000 0.989 22 I CA -0.106 61.339 61.300 0.241 0.000 1.188 22 I CB 1.566 39.639 38.000 0.122 0.000 1.342 22 I HN 0.675 nan 8.210 nan 0.000 0.457 23 S N 3.695 119.594 115.700 0.332 0.000 2.681 23 S HA 0.254 4.724 4.470 -0.000 0.000 0.270 23 S C 1.340 176.063 174.600 0.204 0.000 1.209 23 S CA 0.026 58.408 58.200 0.303 0.000 0.988 23 S CB 1.314 64.749 63.200 0.392 0.000 1.006 23 S HN 0.686 nan 8.310 nan 0.000 0.558 24 S N 0.474 116.272 115.700 0.163 0.000 2.383 24 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 24 S C 0.998 175.667 174.600 0.114 0.000 1.030 24 S CA 1.276 59.547 58.200 0.117 0.000 1.002 24 S CB -0.991 62.261 63.200 0.087 0.000 0.829 24 S HN 0.884 nan 8.310 nan 0.000 0.467 25 D N 0.170 120.661 120.400 0.152 0.000 2.336 25 D HA 0.285 4.925 4.640 -0.000 0.000 0.228 25 D C 1.355 177.718 176.300 0.105 0.000 1.120 25 D CA 0.526 54.609 54.000 0.138 0.000 0.839 25 D CB -0.463 40.447 40.800 0.184 0.000 0.932 25 D HN 0.649 nan 8.370 nan 0.000 0.509 26 G N 0.266 109.124 108.800 0.097 0.000 2.176 26 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 26 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 26 G C 0.023 174.908 174.900 -0.025 0.000 0.979 26 G CA -0.087 45.028 45.100 0.025 0.000 0.641 26 G HN 0.563 nan 8.290 nan 0.000 0.530 27 H N 1.544 120.607 119.070 -0.013 0.000 2.815 27 H HA 0.487 5.043 4.556 -0.000 0.000 0.350 27 H C 0.460 175.634 175.328 -0.257 0.000 1.080 27 H CA 0.792 56.736 56.048 -0.175 0.000 1.433 27 H CB 0.542 30.172 29.762 -0.220 0.000 1.432 27 H HN 0.470 nan 8.280 nan 0.000 0.592 28 E N 3.322 123.361 120.200 -0.269 0.000 2.158 28 E HA 0.245 4.595 4.350 -0.000 0.000 0.271 28 E C -0.989 175.373 176.600 -0.397 0.000 0.911 28 E CA -0.503 55.784 56.400 -0.189 0.000 0.767 28 E CB 1.471 31.118 29.700 -0.088 0.000 1.120 28 E HN 0.361 nan 8.360 nan 0.000 0.405 29 F N 2.667 122.702 119.950 0.141 0.000 2.427 29 F HA 0.422 4.949 4.527 -0.000 0.000 0.348 29 F C 0.047 175.939 175.800 0.154 0.000 1.125 29 F CA -0.733 57.352 58.000 0.142 0.000 0.989 29 F CB 0.974 40.061 39.000 0.146 0.000 1.165 29 F HN 0.243 nan 8.300 nan 0.000 0.442 30 I N 5.212 125.943 120.570 0.268 0.000 2.330 30 I HA 0.524 4.694 4.170 -0.000 0.000 0.289 30 I C -0.535 175.786 176.117 0.339 0.000 1.001 30 I CA -0.941 60.506 61.300 0.245 0.000 1.193 30 I CB 1.228 39.286 38.000 0.097 0.000 1.345 30 I HN 0.387 nan 8.210 nan 0.000 0.461 31 V N 2.560 122.706 119.914 0.386 0.000 3.040 31 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 31 V C -0.288 175.878 176.094 0.119 0.000 1.115 31 V CA -1.262 61.232 62.300 0.323 0.000 0.998 31 V CB 1.778 33.793 31.823 0.320 0.000 1.042 31 V HN 0.584 nan 8.190 nan 0.000 0.433 32 K N 1.385 121.592 120.400 -0.321 0.000 2.485 32 K HA 0.148 4.468 4.320 -0.000 0.000 0.277 32 K C 1.215 177.619 176.600 -0.326 0.000 0.990 32 K CA 0.256 56.095 56.287 -0.747 0.000 0.994 32 K CB 0.727 32.697 32.500 -0.883 0.000 0.906 32 K HN 0.767 nan 8.250 nan 0.000 0.488 33 R N 2.847 123.179 120.500 -0.280 0.000 2.083 33 R HA -0.250 4.090 4.340 -0.000 0.000 0.237 33 R C 1.994 178.237 176.300 -0.094 0.000 1.137 33 R CA 2.347 58.373 56.100 -0.123 0.000 0.951 33 R CB -0.040 30.203 30.300 -0.094 0.000 0.851 33 R HN 0.838 nan 8.270 nan 0.000 0.434 34 E N -0.761 119.392 120.200 -0.079 0.000 2.118 34 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 34 E C 1.479 178.100 176.600 0.035 0.000 0.992 34 E CA 1.674 58.068 56.400 -0.010 0.000 0.804 34 E CB -0.230 29.489 29.700 0.032 0.000 0.741 34 E HN 0.525 nan 8.360 nan 0.000 0.458 35 H N 0.559 119.528 119.070 -0.167 0.000 2.357 35 H HA 0.131 4.687 4.556 -0.000 0.000 0.301 35 H C 2.097 177.144 175.328 -0.469 0.000 1.082 35 H CA 1.463 57.403 56.048 -0.180 0.000 1.342 35 H CB -0.548 29.200 29.762 -0.023 0.000 1.389 35 H HN 0.389 nan 8.280 nan 0.000 0.511 36 A N 0.838 123.482 122.820 -0.292 0.000 1.972 36 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 36 A C 2.201 179.443 177.584 -0.569 0.000 1.169 36 A CA 1.054 52.741 52.037 -0.583 0.000 0.635 36 A CB -0.855 18.069 19.000 -0.127 0.000 0.810 36 A HN 0.368 nan 8.150 nan 0.000 0.446 37 L N -0.382 120.650 121.223 -0.318 0.000 2.549 37 L HA -0.102 4.238 4.340 -0.000 0.000 0.229 37 L C 2.262 178.988 176.870 -0.241 0.000 1.158 37 L CA 1.068 55.778 54.840 -0.217 0.000 0.842 37 L CB -0.837 41.145 42.059 -0.129 0.000 0.952 37 L HN 0.310 nan 8.230 nan 0.000 0.452 38 T N -1.113 113.213 114.554 -0.380 0.000 2.881 38 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 38 T C 1.190 175.814 174.700 -0.125 0.000 1.068 38 T CA 0.873 62.834 62.100 -0.233 0.000 1.131 38 T CB -0.088 68.655 68.868 -0.209 0.000 0.871 38 T HN 0.279 nan 8.240 nan 0.000 0.479 39 S N 0.612 116.166 115.700 -0.243 0.000 2.474 39 S HA 0.420 4.890 4.470 -0.000 0.000 0.276 39 S C 1.593 176.155 174.600 -0.062 0.000 1.227 39 S CA -0.388 57.785 58.200 -0.045 0.000 1.050 39 S CB 1.018 64.226 63.200 0.012 0.000 0.939 39 S HN 0.356 nan 8.310 nan 0.000 0.490 40 G N 3.855 112.632 108.800 -0.039 0.000 2.432 40 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 40 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 40 G C 1.279 176.148 174.900 -0.052 0.000 1.135 40 G CA 1.230 46.303 45.100 -0.045 0.000 0.767 40 G HN 0.713 nan 8.290 nan 0.000 0.550 41 T N 1.245 115.756 114.554 -0.072 0.000 2.708 41 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 41 T C 2.376 177.068 174.700 -0.013 0.000 1.037 41 T CA 0.937 62.985 62.100 -0.087 0.000 1.146 41 T CB -0.138 68.601 68.868 -0.215 0.000 0.865 41 T HN 0.250 nan 8.240 nan 0.000 0.435 42 I N 0.635 121.220 120.570 0.025 0.000 2.315 42 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 42 I C 2.620 178.737 176.117 0.000 0.000 1.117 42 I CA 1.088 62.427 61.300 0.065 0.000 1.404 42 I CB -0.315 37.738 38.000 0.089 0.000 1.071 42 I HN 0.192 nan 8.210 nan 0.000 0.419 43 K N 1.484 121.863 120.400 -0.036 0.000 2.032 43 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 43 K C 2.208 178.791 176.600 -0.027 0.000 1.048 43 K CA 1.767 58.029 56.287 -0.042 0.000 0.927 43 K CB -0.130 32.338 32.500 -0.053 0.000 0.712 43 K HN 0.295 nan 8.250 nan 0.000 0.441 44 A N 0.898 123.704 122.820 -0.024 0.000 1.933 44 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 44 A C 2.095 179.672 177.584 -0.012 0.000 1.175 44 A CA 1.634 53.660 52.037 -0.019 0.000 0.628 44 A CB -0.428 18.559 19.000 -0.021 0.000 0.814 44 A HN 0.354 nan 8.150 nan 0.000 0.444 45 M N -0.696 118.901 119.600 -0.005 0.000 2.159 45 M HA -0.032 4.448 4.480 -0.000 0.000 0.263 45 M C 1.214 177.511 176.300 -0.005 0.000 1.063 45 M CA 1.242 56.541 55.300 -0.002 0.000 1.110 45 M CB -0.253 32.352 32.600 0.008 0.000 1.374 45 M HN 0.307 nan 8.290 nan 0.000 0.411 46 L N -0.581 120.639 121.223 -0.006 0.000 2.700 46 L HA 0.121 4.461 4.340 -0.000 0.000 0.234 46 L C 2.096 178.958 176.870 -0.012 0.000 1.156 46 L CA -0.122 54.714 54.840 -0.008 0.000 0.946 46 L CB -0.486 41.569 42.059 -0.007 0.000 1.216 46 L HN 0.298 nan 8.230 nan 0.000 0.493 47 S N -0.498 115.194 115.700 -0.013 0.000 2.453 47 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 47 S C 1.346 175.940 174.600 -0.011 0.000 1.005 47 S CA 0.295 58.487 58.200 -0.014 0.000 0.949 47 S CB -0.550 62.641 63.200 -0.015 0.000 0.774 47 S HN 0.349 nan 8.310 nan 0.000 0.510 48 G N 2.527 111.322 108.800 -0.009 0.000 2.699 48 G HA2 0.443 4.403 3.960 -0.000 0.000 0.246 48 G HA3 0.443 4.403 3.960 -0.000 0.000 0.246 48 G C -1.882 173.014 174.900 -0.007 0.000 1.219 48 G CA -0.937 44.159 45.100 -0.007 0.000 0.866 48 G HN 0.341 nan 8.290 nan 0.000 0.572 59 E N 1.276 121.490 120.200 0.024 0.000 2.176 59 E HA 0.663 5.013 4.350 -0.000 0.000 0.267 59 E C -1.518 175.070 176.600 -0.020 0.000 0.893 59 E CA -0.665 55.747 56.400 0.020 0.000 0.761 59 E CB 1.281 30.989 29.700 0.013 0.000 1.133 59 E HN 0.311 nan 8.360 nan 0.000 0.409 60 V N 4.395 124.287 119.914 -0.038 0.000 2.531 60 V HA 0.294 4.414 4.120 -0.000 0.000 0.301 60 V C -0.670 175.268 176.094 -0.261 0.000 1.034 60 V CA -1.028 61.161 62.300 -0.184 0.000 0.865 60 V CB 1.776 33.461 31.823 -0.230 0.000 0.995 60 V HN 0.684 nan 8.190 nan 0.000 0.424 61 N N 3.503 122.020 118.700 -0.305 0.000 2.434 61 N HA 0.558 5.298 4.740 -0.000 0.000 0.272 61 N C -0.750 174.562 175.510 -0.329 0.000 1.040 61 N CA -0.069 52.863 53.050 -0.197 0.000 0.956 61 N CB 0.788 39.229 38.487 -0.076 0.000 1.108 61 N HN 0.631 nan 8.380 nan 0.000 0.481 62 F N 1.303 121.339 119.950 0.143 0.000 2.623 62 F HA 0.272 4.799 4.527 -0.000 0.000 0.361 62 F C 0.961 176.822 175.800 0.102 0.000 1.469 62 F CA -0.531 57.565 58.000 0.160 0.000 1.126 62 F CB 0.565 39.684 39.000 0.199 0.000 1.221 62 F HN 0.329 nan 8.300 nan 0.000 0.536 63 R N 0.146 120.769 120.500 0.205 0.000 2.395 63 R HA -0.093 4.247 4.340 -0.000 0.000 0.203 63 R C 0.293 176.649 176.300 0.093 0.000 1.076 63 R CA 0.765 56.945 56.100 0.134 0.000 1.059 63 R CB -0.293 30.058 30.300 0.087 0.000 0.860 63 R HN 0.481 nan 8.270 nan 0.000 0.476 64 E N 0.264 120.513 120.200 0.082 0.000 2.460 64 E HA 0.163 4.513 4.350 -0.000 0.000 0.200 64 E C 0.183 176.763 176.600 -0.034 0.000 1.011 64 E CA 0.248 56.642 56.400 -0.011 0.000 0.912 64 E CB 0.499 30.134 29.700 -0.107 0.000 0.953 64 E HN 0.220 nan 8.360 nan 0.000 0.494 65 I N 3.618 124.198 120.570 0.017 0.000 2.339 65 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 65 I C -2.258 173.857 176.117 -0.002 0.000 0.994 65 I CA -2.796 58.485 61.300 -0.032 0.000 1.191 65 I CB 1.369 39.347 38.000 -0.037 0.000 1.343 65 I HN -0.177 nan 8.210 nan 0.000 0.458 66 P HA 0.061 nan 4.420 nan 0.000 0.274 66 P C 0.643 177.912 177.300 -0.051 0.000 1.231 66 P CA -0.291 62.796 63.100 -0.021 0.000 0.790 66 P CB 1.064 32.752 31.700 -0.021 0.000 0.951 67 S N 1.248 117.018 115.700 0.116 0.000 2.400 67 S HA -0.238 4.232 4.470 -0.000 0.000 0.232 67 S C 1.780 176.396 174.600 0.026 0.000 1.025 67 S CA 1.288 59.588 58.200 0.166 0.000 0.993 67 S CB -1.632 61.657 63.200 0.148 0.000 0.808 67 S HN 0.689 nan 8.310 nan 0.000 0.478 68 H N 0.587 119.655 119.070 -0.003 0.000 2.521 68 H HA 0.158 4.714 4.556 -0.000 0.000 0.286 68 H C 1.720 177.010 175.328 -0.065 0.000 1.034 68 H CA 1.164 57.192 56.048 -0.034 0.000 1.278 68 H CB -0.487 29.262 29.762 -0.022 0.000 1.386 68 H HN 0.431 nan 8.280 nan 0.000 0.567 69 V N 1.026 120.634 119.914 -0.509 0.000 2.581 69 V HA -0.071 4.049 4.120 -0.000 0.000 0.240 69 V C 2.912 178.815 176.094 -0.318 0.000 1.054 69 V CA 0.414 62.482 62.300 -0.386 0.000 1.076 69 V CB -0.362 31.206 31.823 -0.425 0.000 0.748 69 V HN 0.236 nan 8.190 nan 0.000 0.474 70 L N 1.039 122.053 121.223 -0.348 0.000 2.127 70 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 70 L C 2.744 179.155 176.870 -0.765 0.000 1.089 70 L CA 2.129 56.684 54.840 -0.476 0.000 0.757 70 L CB -0.301 41.523 42.059 -0.390 0.000 0.899 70 L HN 0.632 nan 8.230 nan 0.000 0.434 71 S N -0.788 114.453 115.700 -0.764 0.000 2.368 71 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 71 S C 1.922 176.347 174.600 -0.291 0.000 1.030 71 S CA 0.680 58.512 58.200 -0.613 0.000 0.999 71 S CB -0.270 62.822 63.200 -0.180 0.000 0.844 71 S HN 0.324 nan 8.310 nan 0.000 0.459 72 K N 1.153 121.438 120.400 -0.192 0.000 2.097 72 K HA 0.105 4.425 4.320 -0.000 0.000 0.205 72 K C 2.278 178.850 176.600 -0.047 0.000 1.050 72 K CA 1.007 57.270 56.287 -0.040 0.000 0.938 72 K CB -1.042 31.459 32.500 0.002 0.000 0.718 72 K HN 0.371 nan 8.250 nan 0.000 0.442 73 V N 1.274 121.035 119.914 -0.255 0.000 2.287 73 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 73 V C 2.565 178.229 176.094 -0.715 0.000 1.053 73 V CA 1.705 63.735 62.300 -0.451 0.000 1.027 73 V CB -0.593 30.915 31.823 -0.526 0.000 0.646 73 V HN 0.299 nan 8.190 nan 0.000 0.447 74 C N -0.504 118.454 119.300 -0.570 0.000 2.425 74 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 74 C C 2.808 177.754 174.990 -0.072 0.000 1.280 74 C CA 1.142 59.932 59.018 -0.379 0.000 1.744 74 C CB -1.027 26.643 27.740 -0.116 0.000 1.989 74 C HN 0.540 nan 8.230 nan 0.000 0.491 75 M N -0.823 118.785 119.600 0.013 0.000 2.213 75 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 75 M C 2.153 178.629 176.300 0.294 0.000 1.062 75 M CA 1.759 57.173 55.300 0.190 0.000 1.105 75 M CB -0.579 32.143 32.600 0.203 0.000 1.385 75 M HN 0.497 nan 8.290 nan 0.000 0.417 76 Y N 0.577 120.907 120.300 0.050 0.000 2.242 76 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 76 Y C 1.764 177.721 175.900 0.095 0.000 1.137 76 Y CA 1.485 59.461 58.100 -0.207 0.000 1.181 76 Y CB -0.467 37.624 38.460 -0.616 0.000 0.989 76 Y HN 0.078 nan 8.280 nan 0.000 0.527 77 F N -0.181 119.750 119.950 -0.031 0.000 2.095 77 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 77 F C 2.692 178.399 175.800 -0.155 0.000 1.104 77 F CA 1.336 59.286 58.000 -0.083 0.000 1.232 77 F CB -0.828 38.219 39.000 0.079 0.000 0.987 77 F HN 0.182 nan 8.300 nan 0.000 0.475 78 T N -1.722 112.961 114.554 0.215 0.000 2.708 78 T HA -0.331 4.019 4.350 -0.000 0.000 0.266 78 T C 1.732 176.444 174.700 0.019 0.000 1.037 78 T CA 1.501 63.682 62.100 0.135 0.000 1.146 78 T CB -1.234 67.782 68.868 0.247 0.000 0.865 78 T HN 0.425 nan 8.240 nan 0.000 0.435 79 Y N 2.509 122.783 120.300 -0.043 0.000 2.128 79 Y HA -0.064 4.486 4.550 -0.000 0.000 0.284 79 Y C 2.649 178.479 175.900 -0.116 0.000 1.154 79 Y CA 2.069 60.184 58.100 0.024 0.000 1.149 79 Y CB -0.319 38.229 38.460 0.147 0.000 0.976 79 Y HN 0.041 nan 8.280 nan 0.000 0.505 80 K N 0.269 120.476 120.400 -0.322 0.000 2.032 80 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 80 K C 2.000 178.419 176.600 -0.302 0.000 1.048 80 K CA 1.877 57.922 56.287 -0.404 0.000 0.927 80 K CB -0.769 31.434 32.500 -0.494 0.000 0.712 80 K HN 0.363 nan 8.250 nan 0.000 0.441 81 V N 2.167 121.883 119.914 -0.330 0.000 2.343 81 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 81 V C 2.837 178.743 176.094 -0.312 0.000 1.051 81 V CA 1.805 63.892 62.300 -0.355 0.000 1.036 81 V CB -0.571 30.876 31.823 -0.626 0.000 0.654 81 V HN 0.368 nan 8.190 nan 0.000 0.451 82 R N -0.518 119.770 120.500 -0.354 0.000 2.066 82 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 82 R C 2.129 178.117 176.300 -0.519 0.000 1.131 82 R CA 1.936 57.771 56.100 -0.442 0.000 0.955 82 R CB -0.450 29.506 30.300 -0.572 0.000 0.851 82 R HN 0.594 nan 8.270 nan 0.000 0.432 83 Y N 0.165 120.291 120.300 -0.289 0.000 2.523 83 Y HA 0.120 4.670 4.550 -0.000 0.000 0.279 83 Y C 0.759 176.525 175.900 -0.224 0.000 1.139 83 Y CA 0.104 58.032 58.100 -0.287 0.000 1.296 83 Y CB 0.397 38.576 38.460 -0.468 0.000 1.045 83 Y HN -0.109 nan 8.280 nan 0.000 0.538 84 T N 1.472 115.960 114.554 -0.111 0.000 2.901 84 T HA 0.030 4.380 4.350 -0.000 0.000 0.301 84 T C 0.303 174.962 174.700 -0.068 0.000 1.012 84 T CA -0.118 61.932 62.100 -0.083 0.000 1.135 84 T CB -0.038 68.770 68.868 -0.100 0.000 0.936 84 T HN 0.451 nan 8.240 nan 0.000 0.539 85 N N 0.665 119.340 118.700 -0.043 0.000 2.754 85 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 85 N C -0.639 174.853 175.510 -0.030 0.000 1.093 85 N CA 0.321 53.349 53.050 -0.036 0.000 0.699 85 N CB -0.559 37.901 38.487 -0.045 0.000 1.016 85 N HN 0.478 nan 8.380 nan 0.000 0.552 86 S N -0.689 115.004 115.700 -0.013 0.000 2.536 86 S HA 0.534 5.004 4.470 -0.000 0.000 0.287 86 S C 0.722 175.335 174.600 0.022 0.000 1.101 86 S CA -0.046 58.156 58.200 0.004 0.000 0.950 86 S CB 1.691 64.902 63.200 0.019 0.000 1.056 86 S HN 0.283 nan 8.310 nan 0.000 0.481 87 S N 1.989 117.701 115.700 0.020 0.000 2.577 87 S HA 0.165 4.635 4.470 -0.000 0.000 0.219 87 S C 0.807 175.426 174.600 0.032 0.000 0.962 87 S CA 0.206 58.418 58.200 0.020 0.000 0.921 87 S CB -0.698 62.509 63.200 0.011 0.000 0.789 87 S HN 0.931 nan 8.310 nan 0.000 0.497 88 T N 0.047 114.636 114.554 0.059 0.000 2.868 88 T HA 0.301 4.651 4.350 -0.000 0.000 0.292 88 T C -0.111 174.627 174.700 0.064 0.000 1.028 88 T CA -0.668 61.479 62.100 0.077 0.000 1.059 88 T CB 0.698 69.644 68.868 0.129 0.000 0.991 88 T HN 0.451 nan 8.240 nan 0.000 0.531 89 E N 1.369 121.595 120.200 0.043 0.000 2.415 89 E HA 0.143 4.493 4.350 -0.000 0.000 0.260 89 E C -0.537 176.025 176.600 -0.064 0.000 1.016 89 E CA -0.297 56.103 56.400 -0.000 0.000 0.924 89 E CB 0.111 29.815 29.700 0.006 0.000 0.961 89 E HN 0.567 nan 8.360 nan 0.000 0.459 90 I N 7.789 128.271 120.570 -0.147 0.000 2.342 90 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 90 I C -1.513 174.453 176.117 -0.251 0.000 1.010 90 I CA -1.937 59.131 61.300 -0.387 0.000 1.308 90 I CB 0.848 38.662 38.000 -0.309 0.000 1.400 90 I HN 0.563 nan 8.210 nan 0.000 0.488 91 P HA 0.240 nan 4.420 nan 0.000 0.278 91 P C -0.745 176.586 177.300 0.050 0.000 1.258 91 P CA -0.535 62.526 63.100 -0.066 0.000 0.811 91 P CB 0.977 32.663 31.700 -0.022 0.000 1.063 92 E N 0.116 120.333 120.200 0.028 0.000 2.373 92 E HA 0.167 4.517 4.350 -0.000 0.000 0.267 92 E C -1.154 175.425 176.600 -0.036 0.000 1.032 92 E CA -0.296 56.126 56.400 0.037 0.000 0.889 92 E CB 0.007 29.704 29.700 -0.004 0.000 0.984 92 E HN 0.275 nan 8.360 nan 0.000 0.425 93 F N 6.656 126.479 119.950 -0.212 0.000 2.421 93 F HA 0.352 4.879 4.527 0.000 0.000 0.358 93 F C -1.858 173.823 175.800 -0.200 0.000 1.115 93 F CA -2.377 55.362 58.000 -0.434 0.000 1.160 93 F CB 0.571 39.244 39.000 -0.545 0.000 1.123 93 F HN 0.338 nan 8.300 nan 0.000 0.508 94 P HA 0.290 nan 4.420 nan 0.000 0.276 94 P C -0.977 176.093 177.300 -0.384 0.000 1.230 94 P CA 0.010 62.861 63.100 -0.414 0.000 0.776 94 P CB 1.457 32.944 31.700 -0.355 0.000 0.888 95 I N 1.872 122.348 120.570 -0.157 0.000 2.497 95 I HA 0.328 4.498 4.170 -0.000 0.000 0.284 95 I C 0.284 176.369 176.117 -0.054 0.000 1.060 95 I CA -1.068 60.188 61.300 -0.074 0.000 1.071 95 I CB 1.919 39.927 38.000 0.013 0.000 1.216 95 I HN 0.341 nan 8.210 nan 0.000 0.442 96 A N 7.530 130.318 122.820 -0.053 0.000 2.462 96 A HA 0.363 4.683 4.320 -0.000 0.000 0.243 96 A C -1.669 175.903 177.584 -0.020 0.000 1.076 96 A CA -0.835 51.180 52.037 -0.037 0.000 0.773 96 A CB -0.060 18.920 19.000 -0.033 0.000 1.010 96 A HN 0.558 nan 8.150 nan 0.000 0.493 97 P HA -0.228 nan 4.420 nan 0.000 0.217 97 P C 1.274 178.570 177.300 -0.007 0.000 1.151 97 P CA 1.714 64.806 63.100 -0.012 0.000 0.849 97 P CB 0.161 31.852 31.700 -0.014 0.000 0.787 98 E N 0.446 120.641 120.200 -0.008 0.000 2.418 98 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 98 E C 1.607 178.219 176.600 0.020 0.000 1.026 98 E CA 0.927 57.325 56.400 -0.004 0.000 0.862 98 E CB -0.838 28.850 29.700 -0.021 0.000 0.799 98 E HN 0.434 nan 8.360 nan 0.000 0.518 99 I N -3.851 116.739 120.570 0.033 0.000 4.139 99 I HA 0.439 4.609 4.170 -0.000 0.000 0.335 99 I C 2.103 178.238 176.117 0.030 0.000 1.327 99 I CA 0.146 61.490 61.300 0.073 0.000 1.112 99 I CB 0.316 38.380 38.000 0.107 0.000 1.058 99 I HN -0.060 nan 8.210 nan 0.000 0.396 100 A N 2.677 125.504 122.820 0.012 0.000 1.892 100 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 100 A C 2.297 179.875 177.584 -0.009 0.000 1.188 100 A CA 2.021 54.057 52.037 -0.001 0.000 0.631 100 A CB -0.904 18.094 19.000 -0.004 0.000 0.822 100 A HN 0.556 nan 8.150 nan 0.000 0.447 101 L N -1.105 120.116 121.223 -0.004 0.000 2.027 101 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 101 L C 2.640 179.499 176.870 -0.019 0.000 1.074 101 L CA 1.772 56.605 54.840 -0.010 0.000 0.745 101 L CB -0.719 41.337 42.059 -0.004 0.000 0.898 101 L HN 0.488 nan 8.230 nan 0.000 0.433 102 E N 0.066 120.258 120.200 -0.012 0.000 2.106 102 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 102 E C 2.352 178.910 176.600 -0.070 0.000 0.984 102 E CA 0.808 57.186 56.400 -0.037 0.000 0.806 102 E CB -0.023 29.664 29.700 -0.022 0.000 0.750 102 E HN 0.410 nan 8.360 nan 0.000 0.458 103 L N 1.236 122.422 121.223 -0.062 0.000 2.093 103 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 103 L C 2.409 179.227 176.870 -0.086 0.000 1.085 103 L CA 0.595 55.384 54.840 -0.084 0.000 0.755 103 L CB -0.168 41.857 42.059 -0.057 0.000 0.904 103 L HN 0.301 nan 8.230 nan 0.000 0.435 104 L N -0.196 120.989 121.223 -0.063 0.000 2.046 104 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 104 L C 2.393 179.234 176.870 -0.049 0.000 1.077 104 L CA 1.891 56.696 54.840 -0.060 0.000 0.747 104 L CB -0.538 41.496 42.059 -0.041 0.000 0.896 104 L HN 0.336 nan 8.230 nan 0.000 0.432 105 M N -0.494 119.081 119.600 -0.043 0.000 2.175 105 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 105 M C 2.304 178.596 176.300 -0.013 0.000 1.063 105 M CA 1.658 56.939 55.300 -0.031 0.000 1.119 105 M CB -0.461 32.110 32.600 -0.049 0.000 1.377 105 M HN 0.400 nan 8.290 nan 0.000 0.415 106 A N 0.352 123.146 122.820 -0.045 0.000 1.897 106 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 106 A C 2.364 179.946 177.584 -0.005 0.000 1.181 106 A CA 1.654 53.680 52.037 -0.018 0.000 0.620 106 A CB -0.789 18.149 19.000 -0.103 0.000 0.821 106 A HN 0.469 nan 8.150 nan 0.000 0.443 107 A N 0.328 123.104 122.820 -0.074 0.000 1.933 107 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 107 A C 1.962 179.513 177.584 -0.054 0.000 1.175 107 A CA 2.125 54.095 52.037 -0.111 0.000 0.628 107 A CB -0.724 18.167 19.000 -0.182 0.000 0.814 107 A HN 0.611 nan 8.150 nan 0.000 0.444 108 N N -1.058 117.634 118.700 -0.013 0.000 2.106 108 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 108 N C 1.418 176.967 175.510 0.065 0.000 1.029 108 N CA 1.825 54.884 53.050 0.016 0.000 0.848 108 N CB -0.436 38.067 38.487 0.026 0.000 1.007 108 N HN 0.391 nan 8.380 nan 0.000 0.423 109 F N 0.805 120.716 119.950 -0.066 0.000 2.134 109 F HA 0.050 4.577 4.527 -0.000 0.000 0.299 109 F C 1.619 177.385 175.800 -0.057 0.000 1.097 109 F CA 1.218 59.186 58.000 -0.053 0.000 1.264 109 F CB -0.251 38.708 39.000 -0.069 0.000 1.001 109 F HN 0.066 nan 8.300 nan 0.000 0.479 110 L N -0.071 121.054 121.223 -0.163 0.000 2.554 110 L HA 0.008 4.348 4.340 -0.000 0.000 0.226 110 L C 0.132 176.923 176.870 -0.133 0.000 1.137 110 L CA 0.762 55.449 54.840 -0.255 0.000 0.863 110 L CB -0.743 41.229 42.059 -0.146 0.000 0.985 110 L HN 0.135 nan 8.230 nan 0.000 0.451 111 D N 0.370 120.715 120.400 -0.092 0.000 2.828 111 D HA -0.186 4.454 4.640 -0.000 0.000 0.241 111 D C -0.396 175.889 176.300 -0.024 0.000 1.142 111 D CA 0.708 54.674 54.000 -0.056 0.000 0.755 111 D CB -0.854 39.908 40.800 -0.063 0.000 1.014 111 D HN 0.466 nan 8.370 nan 0.000 0.420 112 C N 0.000 119.283 119.300 -0.028 0.000 2.653 112 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 112 C CA 0.000 59.025 59.018 0.012 0.000 1.963 112 C CB 0.000 27.833 27.740 0.155 0.000 2.134 112 C HN 0.000 nan 8.230 nan 0.000 0.568