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 1loj_1_B DATA FIRST_RESID 11 DATA SEQUENCE VQRPLDALGN SLNSPVIIKL KGDREFRGVL KSFDLHMNLV LNDAEELEDG DATA SEQUENCE EVTRRLGTVL IRGDNIVYIS RGKLAA 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 11 V HA 0.000 nan 4.120 nan 0.000 0.000 11 V C 0.000 176.096 176.094 0.003 0.000 0.000 11 V CA 0.000 62.301 62.300 0.002 0.000 0.000 11 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 12 Q N 3.783 123.585 119.800 0.005 0.000 2.327 12 Q HA 0.496 4.836 4.340 0.000 0.000 0.254 12 Q C 0.035 176.037 176.000 0.004 0.000 0.952 12 Q CA -0.637 55.171 55.803 0.008 0.000 0.884 12 Q CB 1.019 29.765 28.738 0.013 0.000 1.224 12 Q HN 0.453 nan 8.270 nan 0.000 0.422 13 R N 2.192 122.696 120.500 0.006 0.000 2.734 13 R HA -0.008 4.333 4.340 0.000 0.000 0.266 13 R C -1.643 174.655 176.300 -0.005 0.000 1.044 13 R CA -1.395 54.707 56.100 0.003 0.000 1.128 13 R CB -0.508 29.797 30.300 0.008 0.000 1.010 13 R HN 0.528 nan 8.270 nan 0.000 0.461 14 P HA -0.178 nan 4.420 nan 0.000 0.217 14 P C 1.139 178.401 177.300 -0.063 0.000 1.162 14 P CA 1.518 64.597 63.100 -0.035 0.000 0.901 14 P CB 0.077 31.758 31.700 -0.032 0.000 0.793 15 L N -1.395 119.801 121.223 -0.044 0.000 2.275 15 L HA -0.115 4.225 4.340 0.000 0.000 0.215 15 L C 1.771 178.659 176.870 0.031 0.000 1.119 15 L CA 1.120 55.925 54.840 -0.059 0.000 0.790 15 L CB -0.723 41.356 42.059 0.032 0.000 0.919 15 L HN -0.011 nan 8.230 nan 0.000 0.443 16 D N 0.246 120.676 120.400 0.049 0.000 2.183 16 D HA -0.022 4.618 4.640 0.000 0.000 0.205 16 D C 2.286 178.623 176.300 0.062 0.000 0.962 16 D CA 1.226 55.281 54.000 0.091 0.000 0.849 16 D CB 0.167 41.002 40.800 0.059 0.000 0.978 16 D HN 0.226 nan 8.370 nan 0.000 0.488 17 A N 1.203 124.028 122.820 0.008 0.000 1.972 17 A HA -0.093 4.227 4.320 0.000 0.000 0.219 17 A C 2.210 179.779 177.584 -0.025 0.000 1.169 17 A CA 0.605 52.640 52.037 -0.003 0.000 0.635 17 A CB -0.759 18.230 19.000 -0.018 0.000 0.810 17 A HN 0.253 nan 8.150 nan 0.000 0.446 18 L N -0.399 120.758 121.223 -0.110 0.000 2.187 18 L HA -0.154 4.186 4.340 0.000 0.000 0.213 18 L C 2.399 179.231 176.870 -0.063 0.000 1.100 18 L CA 1.290 55.984 54.840 -0.243 0.000 0.765 18 L CB -0.590 41.055 42.059 -0.690 0.000 0.904 18 L HN 0.472 nan 8.230 nan 0.000 0.437 19 G N -0.468 108.427 108.800 0.158 0.000 2.479 19 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 19 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 19 G C 1.187 176.185 174.900 0.163 0.000 1.115 19 G CA 1.007 46.308 45.100 0.335 0.000 0.757 19 G HN 0.558 nan 8.290 nan 0.000 0.560 20 N N 0.235 118.986 118.700 0.085 0.000 2.309 20 N HA -0.055 4.685 4.740 0.000 0.000 0.182 20 N C 1.804 177.344 175.510 0.051 0.000 1.018 20 N CA 0.837 53.919 53.050 0.053 0.000 0.876 20 N CB 0.030 38.534 38.487 0.028 0.000 0.972 20 N HN 0.191 nan 8.380 nan 0.000 0.434 21 S N 0.442 116.173 115.700 0.052 0.000 2.575 21 S HA 0.175 4.645 4.470 0.000 0.000 0.215 21 S C 0.479 175.124 174.600 0.075 0.000 0.966 21 S CA -0.150 58.078 58.200 0.047 0.000 0.911 21 S CB 0.128 63.339 63.200 0.020 0.000 0.780 21 S HN 0.215 nan 8.310 nan 0.000 0.514 22 L N 2.851 124.141 121.223 0.112 0.000 2.540 22 L HA 0.063 4.403 4.340 0.000 0.000 0.276 22 L C 0.379 177.289 176.870 0.067 0.000 1.212 22 L CA -0.041 54.866 54.840 0.112 0.000 0.893 22 L CB -0.025 42.101 42.059 0.112 0.000 1.138 22 L HN 0.289 nan 8.230 nan 0.000 0.491 23 N N 0.705 119.439 118.700 0.057 0.000 2.829 23 N HA -0.158 4.582 4.740 0.000 0.000 0.250 23 N C -0.623 174.909 175.510 0.036 0.000 1.090 23 N CA 0.920 53.993 53.050 0.040 0.000 0.781 23 N CB -0.860 37.646 38.487 0.032 0.000 1.124 23 N HN 0.563 nan 8.380 nan 0.000 0.559 24 S N 0.217 115.942 115.700 0.041 0.000 2.599 24 S HA 0.644 5.114 4.470 0.000 0.000 0.294 24 S C -2.482 172.140 174.600 0.037 0.000 1.094 24 S CA -0.959 57.262 58.200 0.035 0.000 0.931 24 S CB 3.157 66.377 63.200 0.033 0.000 1.093 24 S HN -0.029 nan 8.310 nan 0.000 0.488 25 P HA 0.334 nan 4.420 nan 0.000 0.280 25 P C -0.844 176.481 177.300 0.041 0.000 1.244 25 P CA -0.291 62.831 63.100 0.037 0.000 0.784 25 P CB 0.716 32.436 31.700 0.033 0.000 0.913 26 V N 1.216 121.159 119.914 0.048 0.000 3.102 26 V HA 0.653 4.773 4.120 0.000 0.000 0.312 26 V C -0.448 175.687 176.094 0.067 0.000 1.135 26 V CA -1.219 61.113 62.300 0.054 0.000 1.022 26 V CB 2.233 34.083 31.823 0.046 0.000 1.056 26 V HN 0.300 nan 8.190 nan 0.000 0.436 27 I N 2.871 123.490 120.570 0.081 0.000 2.436 27 I HA 0.510 4.680 4.170 0.000 0.000 0.289 27 I C -1.113 175.040 176.117 0.060 0.000 1.010 27 I CA -0.590 60.762 61.300 0.086 0.000 1.098 27 I CB 1.969 40.040 38.000 0.118 0.000 1.266 27 I HN 0.428 nan 8.210 nan 0.000 0.434 28 I N 6.242 126.833 120.570 0.035 0.000 2.355 28 I HA 0.387 4.557 4.170 0.000 0.000 0.288 28 I C -0.066 175.976 176.117 -0.125 0.000 0.999 28 I CA -0.841 60.440 61.300 -0.032 0.000 1.163 28 I CB 1.232 39.254 38.000 0.036 0.000 1.316 28 I HN 0.422 nan 8.210 nan 0.000 0.454 29 K N 7.322 127.455 120.400 -0.445 0.000 2.213 29 K HA 0.607 4.927 4.320 0.000 0.000 0.270 29 K C -0.807 175.632 176.600 -0.268 0.000 1.002 29 K CA -0.461 55.525 56.287 -0.502 0.000 0.868 29 K CB 1.178 32.931 32.500 -1.246 0.000 1.093 29 K HN 0.554 nan 8.250 nan 0.000 0.454 30 L N 2.554 123.719 121.223 -0.097 0.000 2.331 30 L HA 0.471 4.811 4.340 0.000 0.000 0.268 30 L C 0.503 177.358 176.870 -0.025 0.000 1.015 30 L CA -1.204 53.620 54.840 -0.026 0.000 0.807 30 L CB 0.901 43.001 42.059 0.069 0.000 1.293 30 L HN 0.386 nan 8.230 nan 0.000 0.451 31 K N 0.598 120.995 120.400 -0.005 0.000 2.412 31 K HA 0.319 4.639 4.320 0.000 0.000 0.284 31 K C 0.620 177.224 176.600 0.007 0.000 1.046 31 K CA 0.821 57.110 56.287 0.002 0.000 0.999 31 K CB 0.486 32.990 32.500 0.006 0.000 0.941 31 K HN 0.894 nan 8.250 nan 0.000 0.474 32 G N 2.884 111.687 108.800 0.004 0.000 2.192 32 G HA2 -0.207 3.753 3.960 0.000 0.000 0.193 32 G HA3 -0.207 3.753 3.960 0.000 0.000 0.193 32 G C -0.043 174.854 174.900 -0.004 0.000 0.999 32 G CA -0.081 45.022 45.100 0.004 0.000 0.659 32 G HN 0.769 nan 8.290 nan 0.000 0.503 33 D N -1.718 118.676 120.400 -0.011 0.000 2.792 33 D HA -0.158 4.482 4.640 0.000 0.000 0.192 33 D C 0.852 177.126 176.300 -0.043 0.000 1.007 33 D CA 1.742 55.729 54.000 -0.022 0.000 1.020 33 D CB -0.954 39.838 40.800 -0.013 0.000 1.089 33 D HN 0.996 nan 8.370 nan 0.000 0.438 34 R N 1.222 121.699 120.500 -0.038 0.000 2.784 34 R HA 0.288 4.628 4.340 0.000 0.000 0.266 34 R C 0.107 176.350 176.300 -0.095 0.000 1.044 34 R CA 0.397 56.449 56.100 -0.080 0.000 1.151 34 R CB 0.635 30.919 30.300 -0.026 0.000 1.037 34 R HN 0.238 nan 8.270 nan 0.000 0.478 35 E N 2.084 122.155 120.200 -0.215 0.000 2.356 35 E HA 0.329 4.680 4.350 0.000 0.000 0.275 35 E C -1.740 174.647 176.600 -0.355 0.000 0.904 35 E CA -0.691 55.614 56.400 -0.157 0.000 0.757 35 E CB 1.037 30.665 29.700 -0.119 0.000 1.232 35 E HN 0.381 nan 8.360 nan 0.000 0.442 36 F N 1.412 121.329 119.950 -0.055 0.000 2.563 36 F HA 0.597 5.124 4.527 0.000 0.000 0.316 36 F C -0.059 175.727 175.800 -0.023 0.000 1.076 36 F CA -0.685 57.295 58.000 -0.033 0.000 0.921 36 F CB 2.188 41.170 39.000 -0.030 0.000 1.209 36 F HN 0.263 nan 8.300 nan 0.000 0.462 37 R N 1.082 121.671 120.500 0.150 0.000 2.575 37 R HA 0.807 5.147 4.340 0.000 0.000 0.293 37 R C -0.546 175.817 176.300 0.104 0.000 0.983 37 R CA -1.024 55.134 56.100 0.096 0.000 0.887 37 R CB 2.258 32.585 30.300 0.045 0.000 1.184 37 R HN 0.914 nan 8.270 nan 0.000 0.445 38 G N 0.626 109.477 108.800 0.085 0.000 2.340 38 G HA2 0.295 4.255 3.960 0.000 0.000 0.299 38 G HA3 0.295 4.255 3.960 0.000 0.000 0.299 38 G C -1.729 173.205 174.900 0.056 0.000 1.291 38 G CA -0.616 44.527 45.100 0.072 0.000 0.841 38 G HN 0.281 nan 8.290 nan 0.000 0.500 39 V N 0.808 120.751 119.914 0.048 0.000 2.407 39 V HA 0.462 4.582 4.120 0.000 0.000 0.278 39 V C 0.205 176.326 176.094 0.046 0.000 1.037 39 V CA -0.596 61.730 62.300 0.043 0.000 0.900 39 V CB 1.271 33.116 31.823 0.036 0.000 0.983 39 V HN 0.706 nan 8.190 nan 0.000 0.459 40 L N 6.802 128.056 121.223 0.053 0.000 2.418 40 L HA 0.309 4.649 4.340 0.000 0.000 0.274 40 L C 1.044 177.958 176.870 0.074 0.000 1.135 40 L CA 0.750 55.631 54.840 0.069 0.000 0.870 40 L CB 0.371 42.481 42.059 0.085 0.000 1.154 40 L HN 0.515 nan 8.230 nan 0.000 0.462 41 K N 2.342 122.782 120.400 0.067 0.000 2.287 41 K HA 0.307 4.627 4.320 0.000 0.000 0.199 41 K C 0.232 176.857 176.600 0.042 0.000 1.061 41 K CA 0.865 57.180 56.287 0.046 0.000 0.976 41 K CB 0.205 32.719 32.500 0.024 0.000 0.898 41 K HN 0.769 nan 8.250 nan 0.000 0.492 42 S N -0.549 115.189 115.700 0.063 0.000 2.636 42 S HA 0.706 5.176 4.470 0.000 0.000 0.268 42 S C -1.000 173.677 174.600 0.129 0.000 1.159 42 S CA -1.065 57.136 58.200 0.002 0.000 0.815 42 S CB 1.243 64.395 63.200 -0.080 0.000 1.130 42 S HN 0.151 nan 8.310 nan 0.000 0.471 43 F N -0.990 118.953 119.950 -0.011 0.000 2.817 43 F HA 0.880 5.407 4.527 0.000 0.000 0.317 43 F C -1.730 174.061 175.800 -0.014 0.000 1.168 43 F CA -0.799 57.194 58.000 -0.011 0.000 0.911 43 F CB 0.411 39.405 39.000 -0.009 0.000 1.337 43 F HN 0.820 nan 8.300 nan 0.000 0.464 44 D N -0.135 120.414 120.400 0.249 0.000 2.636 44 D HA 0.336 4.976 4.640 0.000 0.000 0.275 44 D C 0.172 176.580 176.300 0.180 0.000 1.130 44 D CA -0.814 53.243 54.000 0.095 0.000 1.031 44 D CB 0.926 41.738 40.800 0.021 0.000 1.451 44 D HN 0.661 nan 8.370 nan 0.000 0.505 45 L N -0.400 120.820 121.223 -0.006 0.000 2.549 45 L HA -0.070 4.270 4.340 0.000 0.000 0.230 45 L C 1.169 177.968 176.870 -0.117 0.000 1.162 45 L CA 0.772 55.573 54.840 -0.066 0.000 0.834 45 L CB -0.598 41.363 42.059 -0.163 0.000 0.947 45 L HN 0.374 nan 8.230 nan 0.000 0.452 46 H N -0.695 118.416 119.070 0.068 0.000 2.539 46 H HA 0.135 4.691 4.556 0.000 0.000 0.269 46 H C 1.456 176.807 175.328 0.039 0.000 0.980 46 H CA 0.060 56.132 56.048 0.041 0.000 1.152 46 H CB 0.520 30.298 29.762 0.027 0.000 1.407 46 H HN 0.207 nan 8.280 nan 0.000 0.564 47 M N 0.280 119.970 119.600 0.151 0.000 2.939 47 M HA -0.217 4.263 4.480 0.000 0.000 0.202 47 M C -0.993 175.366 176.300 0.100 0.000 0.592 47 M CA 0.107 55.466 55.300 0.097 0.000 0.749 47 M CB -0.734 31.888 32.600 0.038 0.000 2.692 47 M HN 0.123 nan 8.290 nan 0.000 0.382 48 N N 1.687 120.468 118.700 0.135 0.000 2.479 48 N HA 0.520 5.260 4.740 0.000 0.000 0.257 48 N C -0.559 175.013 175.510 0.103 0.000 1.232 48 N CA 0.491 53.593 53.050 0.087 0.000 0.920 48 N CB 0.590 39.130 38.487 0.088 0.000 1.105 48 N HN 0.435 nan 8.380 nan 0.000 0.444 49 L N 0.595 121.846 121.223 0.047 0.000 2.409 49 L HA 0.541 4.881 4.340 0.000 0.000 0.262 49 L C -0.624 176.252 176.870 0.010 0.000 0.992 49 L CA -1.077 53.798 54.840 0.058 0.000 0.817 49 L CB 2.196 44.264 42.059 0.015 0.000 1.350 49 L HN 0.042 nan 8.230 nan 0.000 0.411 50 V N 3.448 123.381 119.914 0.031 0.000 2.448 50 V HA 0.524 4.644 4.120 0.000 0.000 0.295 50 V C -0.224 175.878 176.094 0.013 0.000 1.025 50 V CA -0.359 61.944 62.300 0.004 0.000 0.859 50 V CB 1.978 33.804 31.823 0.006 0.000 0.988 50 V HN 0.471 nan 8.190 nan 0.000 0.431 51 L N 4.452 125.672 121.223 -0.004 0.000 2.342 51 L HA 0.613 4.953 4.340 0.000 0.000 0.271 51 L C -0.167 176.716 176.870 0.021 0.000 1.008 51 L CA -0.556 54.294 54.840 0.015 0.000 0.818 51 L CB 2.086 44.155 42.059 0.017 0.000 1.296 51 L HN 0.567 nan 8.230 nan 0.000 0.427 52 N N 0.427 119.145 118.700 0.030 0.000 2.443 52 N HA 0.231 4.971 4.740 0.000 0.000 0.293 52 N C -1.030 174.503 175.510 0.037 0.000 1.159 52 N CA -0.779 52.288 53.050 0.029 0.000 0.904 52 N CB 1.028 39.530 38.487 0.024 0.000 1.214 52 N HN 0.601 nan 8.380 nan 0.000 0.513 53 D N -0.177 120.245 120.400 0.036 0.000 2.686 53 D HA -0.184 4.456 4.640 0.000 0.000 0.235 53 D C -0.629 175.702 176.300 0.053 0.000 1.160 53 D CA 0.541 54.563 54.000 0.038 0.000 0.645 53 D CB -1.062 39.757 40.800 0.031 0.000 1.039 53 D HN 0.539 nan 8.370 nan 0.000 0.423 54 A N 0.944 123.806 122.820 0.070 0.000 2.316 54 A HA 0.542 4.862 4.320 0.000 0.000 0.284 54 A C 0.662 178.314 177.584 0.113 0.000 1.115 54 A CA -0.368 51.737 52.037 0.113 0.000 0.812 54 A CB 0.870 19.963 19.000 0.154 0.000 1.064 54 A HN 0.261 nan 8.150 nan 0.000 0.489 55 E N 1.341 121.606 120.200 0.108 0.000 2.293 55 E HA 0.539 4.889 4.350 0.000 0.000 0.270 55 E C -0.909 175.645 176.600 -0.077 0.000 0.879 55 E CA -0.758 55.661 56.400 0.031 0.000 0.756 55 E CB 1.688 31.388 29.700 0.000 0.000 1.208 55 E HN 0.641 nan 8.360 nan 0.000 0.428 56 E N 2.732 122.814 120.200 -0.196 0.000 2.231 56 E HA 0.418 4.768 4.350 0.000 0.000 0.277 56 E C -1.392 175.004 176.600 -0.341 0.000 0.999 56 E CA -0.783 55.297 56.400 -0.534 0.000 0.827 56 E CB 0.952 30.366 29.700 -0.478 0.000 1.101 56 E HN 0.413 nan 8.360 nan 0.000 0.393 57 L N 3.009 124.001 121.223 -0.384 0.000 2.422 57 L HA 0.354 4.695 4.340 0.000 0.000 0.264 57 L C -0.701 176.059 176.870 -0.184 0.000 0.984 57 L CA -0.637 54.074 54.840 -0.215 0.000 0.819 57 L CB 1.959 43.927 42.059 -0.153 0.000 1.330 57 L HN 0.467 nan 8.230 nan 0.000 0.410 58 E N 2.726 122.855 120.200 -0.119 0.000 2.207 58 E HA 0.211 4.561 4.350 0.000 0.000 0.250 58 E C -1.186 175.379 176.600 -0.059 0.000 0.890 58 E CA -0.562 55.788 56.400 -0.084 0.000 0.749 58 E CB 0.886 30.546 29.700 -0.068 0.000 1.193 58 E HN 0.576 nan 8.360 nan 0.000 0.423 59 D N 3.654 124.025 120.400 -0.049 0.000 3.478 59 D HA -0.204 4.436 4.640 0.000 0.000 0.219 59 D C 1.048 177.330 176.300 -0.030 0.000 1.143 59 D CA 2.024 56.005 54.000 -0.031 0.000 1.047 59 D CB -0.750 40.037 40.800 -0.021 0.000 0.820 59 D HN 0.860 nan 8.370 nan 0.000 0.393 60 G N 3.027 111.809 108.800 -0.029 0.000 2.391 60 G HA2 -0.410 3.550 3.960 0.000 0.000 0.261 60 G HA3 -0.410 3.550 3.960 0.000 0.000 0.261 60 G C 0.360 175.242 174.900 -0.031 0.000 0.985 60 G CA 0.966 46.051 45.100 -0.025 0.000 0.638 60 G HN 0.747 nan 8.290 nan 0.000 0.562 61 E N 0.622 120.799 120.200 -0.038 0.000 2.130 61 E HA 0.439 4.789 4.350 0.000 0.000 0.284 61 E C 0.383 176.951 176.600 -0.055 0.000 1.018 61 E CA -0.761 55.615 56.400 -0.039 0.000 0.817 61 E CB 0.856 30.536 29.700 -0.034 0.000 1.078 61 E HN 0.094 nan 8.360 nan 0.000 0.396 62 V N 5.487 125.372 119.914 -0.048 0.000 2.416 62 V HA -0.079 4.041 4.120 0.000 0.000 0.267 62 V C 1.647 177.707 176.094 -0.057 0.000 1.007 62 V CA 1.150 63.415 62.300 -0.058 0.000 1.102 62 V CB 0.040 31.839 31.823 -0.039 0.000 1.035 62 V HN 0.860 nan 8.190 nan 0.000 0.473 63 T N 3.153 117.660 114.554 -0.079 0.000 3.081 63 T HA 0.139 4.489 4.350 0.000 0.000 0.255 63 T C 0.644 175.312 174.700 -0.053 0.000 1.113 63 T CA 0.145 62.206 62.100 -0.065 0.000 1.082 63 T CB 0.094 68.915 68.868 -0.079 0.000 0.939 63 T HN 0.641 nan 8.240 nan 0.000 0.506 64 R N -0.286 120.181 120.500 -0.056 0.000 2.858 64 R HA 0.295 4.635 4.340 0.000 0.000 0.252 64 R C -1.840 174.452 176.300 -0.013 0.000 1.063 64 R CA -0.753 55.330 56.100 -0.027 0.000 0.955 64 R CB 0.879 31.168 30.300 -0.018 0.000 1.259 64 R HN 0.021 nan 8.270 nan 0.000 0.477 65 R N 4.986 125.490 120.500 0.007 0.000 2.239 65 R HA 0.297 4.637 4.340 0.000 0.000 0.332 65 R C 0.576 176.899 176.300 0.039 0.000 0.988 65 R CA -0.570 55.543 56.100 0.021 0.000 0.859 65 R CB 1.263 31.572 30.300 0.015 0.000 1.148 65 R HN 0.518 nan 8.270 nan 0.000 0.482 66 L N 0.919 122.181 121.223 0.066 0.000 2.249 66 L HA 0.126 4.466 4.340 0.000 0.000 0.207 66 L C 1.439 178.342 176.870 0.055 0.000 1.090 66 L CA 1.342 56.227 54.840 0.076 0.000 0.802 66 L CB -1.103 41.034 42.059 0.130 0.000 0.947 66 L HN 0.922 nan 8.230 nan 0.000 0.453 67 G N 0.304 109.135 108.800 0.052 0.000 2.496 67 G HA2 -0.267 3.693 3.960 0.000 0.000 0.243 67 G HA3 -0.267 3.693 3.960 0.000 0.000 0.243 67 G C 0.038 174.961 174.900 0.038 0.000 1.176 67 G CA -0.035 45.088 45.100 0.037 0.000 0.940 67 G HN 0.161 nan 8.290 nan 0.000 0.573 68 T N 0.686 115.256 114.554 0.025 0.000 2.851 68 T HA 0.511 4.861 4.350 0.000 0.000 0.298 68 T C -0.025 174.681 174.700 0.010 0.000 0.977 68 T CA 0.632 62.742 62.100 0.017 0.000 1.126 68 T CB 1.498 70.372 68.868 0.010 0.000 0.916 68 T HN 1.667 nan 8.240 nan 0.000 0.529 69 V N 4.607 124.517 119.914 -0.005 0.000 2.971 69 V HA 0.696 4.816 4.120 0.000 0.000 0.309 69 V C -1.674 174.378 176.094 -0.070 0.000 1.130 69 V CA -1.132 61.147 62.300 -0.036 0.000 0.964 69 V CB 2.154 33.950 31.823 -0.044 0.000 1.029 69 V HN 0.698 nan 8.190 nan 0.000 0.427 70 L N 7.227 128.403 121.223 -0.078 0.000 2.287 70 L HA 0.678 5.018 4.340 0.000 0.000 0.287 70 L C -0.699 176.093 176.870 -0.130 0.000 1.022 70 L CA -0.007 54.786 54.840 -0.078 0.000 0.814 70 L CB 0.921 42.953 42.059 -0.044 0.000 1.217 70 L HN 0.601 nan 8.230 nan 0.000 0.420 71 I N 4.854 125.330 120.570 -0.156 0.000 2.354 71 I HA 0.442 4.612 4.170 0.000 0.000 0.292 71 I C 0.280 176.336 176.117 -0.103 0.000 0.989 71 I CA -0.746 60.431 61.300 -0.205 0.000 1.188 71 I CB 1.424 39.234 38.000 -0.317 0.000 1.342 71 I HN 0.586 nan 8.210 nan 0.000 0.457 72 R N 3.762 124.212 120.500 -0.085 0.000 2.347 72 R HA 0.185 4.525 4.340 0.000 0.000 0.304 72 R C 1.291 177.571 176.300 -0.033 0.000 1.072 72 R CA 0.199 56.273 56.100 -0.044 0.000 0.980 72 R CB 1.019 31.294 30.300 -0.043 0.000 0.986 72 R HN 0.904 nan 8.270 nan 0.000 0.448 73 G N 3.336 112.136 108.800 0.000 0.000 2.450 73 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 73 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 73 G C 0.921 175.824 174.900 0.006 0.000 1.130 73 G CA 0.864 45.973 45.100 0.015 0.000 0.760 73 G HN 0.905 nan 8.290 nan 0.000 0.557 74 D N 0.973 121.371 120.400 -0.004 0.000 2.351 74 D HA -0.085 4.555 4.640 0.000 0.000 0.216 74 D C 1.439 177.734 176.300 -0.007 0.000 0.968 74 D CA 0.809 54.806 54.000 -0.006 0.000 0.899 74 D CB -0.611 40.177 40.800 -0.019 0.000 0.907 74 D HN 0.364 nan 8.370 nan 0.000 0.514 75 N N -0.137 118.555 118.700 -0.013 0.000 2.412 75 N HA 0.165 4.905 4.740 0.000 0.000 0.184 75 N C 0.382 175.885 175.510 -0.012 0.000 1.101 75 N CA -0.017 53.027 53.050 -0.010 0.000 0.881 75 N CB 0.383 38.863 38.487 -0.011 0.000 0.969 75 N HN 0.257 nan 8.380 nan 0.000 0.459 76 I N 0.553 121.113 120.570 -0.017 0.000 2.529 76 I HA -0.014 4.156 4.170 0.000 0.000 0.284 76 I C 0.944 177.052 176.117 -0.015 0.000 1.082 76 I CA -0.218 61.066 61.300 -0.028 0.000 1.406 76 I CB 1.321 39.304 38.000 -0.028 0.000 1.405 76 I HN -0.089 nan 8.210 nan 0.000 0.548 77 V N 5.984 125.875 119.914 -0.040 0.000 2.627 77 V HA 0.038 4.158 4.120 0.000 0.000 0.239 77 V C -0.248 175.904 176.094 0.097 0.000 1.077 77 V CA 0.723 63.034 62.300 0.017 0.000 1.103 77 V CB -0.001 31.830 31.823 0.012 0.000 0.802 77 V HN 0.784 nan 8.190 nan 0.000 0.482 78 Y N -2.013 118.292 120.300 0.009 0.000 2.638 78 Y HA 0.790 5.340 4.550 0.000 0.000 0.335 78 Y C -1.243 174.656 175.900 -0.001 0.000 1.155 78 Y CA -2.141 55.958 58.100 -0.002 0.000 1.046 78 Y CB 1.181 39.640 38.460 -0.002 0.000 1.303 78 Y HN -0.045 nan 8.280 nan 0.000 0.460 79 I N 2.972 123.716 120.570 0.290 0.000 2.466 79 I HA 0.617 4.787 4.170 0.000 0.000 0.289 79 I C -0.664 175.586 176.117 0.222 0.000 1.026 79 I CA -0.630 60.775 61.300 0.175 0.000 1.078 79 I CB 2.182 40.205 38.000 0.038 0.000 1.249 79 I HN 0.868 nan 8.210 nan 0.000 0.429 80 S N 5.373 121.209 115.700 0.226 0.000 2.704 80 S HA 0.636 5.106 4.470 0.000 0.000 0.296 80 S C -0.533 174.119 174.600 0.086 0.000 1.138 80 S CA -1.102 57.179 58.200 0.134 0.000 0.875 80 S CB 1.996 65.276 63.200 0.132 0.000 1.151 80 S HN 0.543 nan 8.310 nan 0.000 0.500 81 R N -0.099 120.432 120.500 0.051 0.000 2.389 81 R HA 0.554 4.894 4.340 0.000 0.000 0.295 81 R C 0.662 176.990 176.300 0.046 0.000 1.075 81 R CA 0.285 56.409 56.100 0.040 0.000 1.005 81 R CB 0.761 31.075 30.300 0.023 0.000 0.987 81 R HN 0.846 nan 8.270 nan 0.000 0.452 82 G N 1.694 110.521 108.800 0.045 0.000 2.990 82 G HA2 0.473 4.433 3.960 0.000 0.000 0.208 82 G HA3 0.473 4.433 3.960 0.000 0.000 0.208 82 G C -1.264 173.655 174.900 0.032 0.000 1.334 82 G CA -0.600 44.525 45.100 0.043 0.000 1.024 82 G HN 0.436 nan 8.290 nan 0.000 0.574 83 K N -0.352 120.066 120.400 0.029 0.000 2.422 83 K HA 0.577 4.897 4.320 0.000 0.000 0.251 83 K C -0.146 176.467 176.600 0.023 0.000 0.933 83 K CA -0.813 55.487 56.287 0.023 0.000 0.798 83 K CB 1.795 34.306 32.500 0.019 0.000 1.238 83 K HN 0.619 nan 8.250 nan 0.000 0.428 84 L N -0.091 121.144 121.223 0.021 0.000 2.452 84 L HA 0.692 5.033 4.340 0.000 0.000 0.267 84 L C 0.317 177.197 176.870 0.018 0.000 1.188 84 L CA -0.837 54.016 54.840 0.021 0.000 0.821 84 L CB 0.623 42.693 42.059 0.019 0.000 1.102 84 L HN 0.838 nan 8.230 nan 0.000 0.470 85 A N 2.040 124.871 122.820 0.018 0.000 2.251 85 A HA 0.681 5.001 4.320 0.000 0.000 0.278 85 A C 0.629 178.220 177.584 0.013 0.000 1.206 85 A CA 0.098 52.144 52.037 0.015 0.000 0.822 85 A CB -0.073 18.936 19.000 0.016 0.000 1.187 85 A HN 1.130 nan 8.150 nan 0.000 0.504 86 A N 0.000 122.826 122.820 0.011 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.042 52.037 0.009 0.000 0.836 86 A CB 0.000 19.005 19.000 0.008 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486