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 2hgr_1_V DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.295 177.300 -0.008 0.000 1.155 2 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 2 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 3 R N 1.339 121.833 120.500 -0.009 0.000 3.191 3 R HA 0.181 4.521 4.340 0.000 0.000 0.178 3 R C -0.158 176.151 176.300 0.015 0.000 0.854 3 R CA 1.312 57.416 56.100 0.006 0.000 0.839 3 R CB -1.363 28.945 30.300 0.014 0.000 1.038 3 R HN 0.720 nan 8.270 nan 0.000 0.321 4 S N 1.535 117.249 115.700 0.024 0.000 2.325 4 S HA 0.389 4.859 4.470 0.000 0.000 0.228 4 S C -0.565 174.057 174.600 0.037 0.000 0.942 4 S CA -1.095 57.121 58.200 0.027 0.000 1.070 4 S CB 0.724 63.934 63.200 0.018 0.000 1.232 4 S HN 0.551 nan 8.310 nan 0.000 0.405 5 L N 3.076 124.327 121.223 0.046 0.000 3.165 5 L HA 0.371 4.711 4.340 0.000 0.000 0.327 5 L C 0.702 177.605 176.870 0.055 0.000 1.294 5 L CA -0.864 54.012 54.840 0.059 0.000 0.838 5 L CB 0.148 42.259 42.059 0.086 0.000 1.274 5 L HN 0.690 nan 8.230 nan 0.000 0.590 6 K N 0.845 121.268 120.400 0.039 0.000 2.061 6 K HA -0.288 4.032 4.320 0.000 0.000 0.103 6 K C 0.192 176.814 176.600 0.036 0.000 1.139 6 K CA 1.745 58.051 56.287 0.032 0.000 0.518 6 K CB -0.499 32.015 32.500 0.024 0.000 0.520 6 K HN 0.295 nan 8.250 nan 0.000 1.008 7 K N 1.691 122.111 120.400 0.033 0.000 2.127 7 K HA 0.262 4.582 4.320 0.000 0.000 0.261 7 K C 0.244 176.873 176.600 0.049 0.000 1.129 7 K CA 0.476 56.784 56.287 0.035 0.000 0.993 7 K CB 0.481 32.996 32.500 0.026 0.000 1.410 7 K HN 0.755 nan 8.250 nan 0.000 0.380 8 G N 1.110 109.944 108.800 0.056 0.000 2.288 8 G HA2 -0.228 3.732 3.960 0.000 0.000 0.205 8 G HA3 -0.228 3.732 3.960 0.000 0.000 0.205 8 G C 0.108 175.071 174.900 0.106 0.000 1.071 8 G CA -0.733 44.411 45.100 0.074 0.000 0.788 8 G HN 0.379 nan 8.290 nan 0.000 0.491 9 V N 0.908 120.879 119.914 0.096 0.000 3.142 9 V HA -0.121 3.999 4.120 0.000 0.000 0.258 9 V C 1.499 177.692 176.094 0.164 0.000 0.964 9 V CA 1.020 63.392 62.300 0.120 0.000 1.132 9 V CB -1.362 30.515 31.823 0.091 0.000 0.769 9 V HN 0.671 nan 8.190 nan 0.000 0.452 10 F N 5.277 125.244 119.950 0.028 0.000 2.670 10 F HA 0.038 4.565 4.527 0.000 0.000 0.325 10 F C 1.143 176.964 175.800 0.035 0.000 1.125 10 F CA 1.213 59.229 58.000 0.025 0.000 1.345 10 F CB 0.599 39.612 39.000 0.022 0.000 1.019 10 F HN 0.171 nan 8.300 nan 0.000 0.640 11 V N 1.863 121.413 119.914 -0.607 0.000 3.590 11 V HA 0.111 4.231 4.120 0.000 0.000 0.389 11 V C -0.779 174.983 176.094 -0.553 0.000 1.545 11 V CA -0.081 61.988 62.300 -0.384 0.000 1.448 11 V CB -0.959 30.745 31.823 -0.198 0.000 1.105 11 V HN 0.950 nan 8.190 nan 0.000 0.537 12 D N 1.100 120.802 120.400 -1.163 0.000 10.998 12 D HA -0.230 4.410 4.640 0.000 0.000 0.363 12 D C 0.561 176.616 176.300 -0.408 0.000 3.051 12 D CA 1.813 55.430 54.000 -0.638 0.000 2.547 12 D CB 0.097 40.842 40.800 -0.092 0.000 1.091 12 D HN 0.542 nan 8.370 nan 0.000 0.945 13 D N -1.431 118.817 120.400 -0.253 0.000 2.423 13 D HA 0.035 4.675 4.640 0.000 0.000 0.208 13 D C 1.277 177.554 176.300 -0.038 0.000 1.068 13 D CA 0.179 54.087 54.000 -0.153 0.000 0.860 13 D CB 0.215 40.946 40.800 -0.116 0.000 0.992 13 D HN 0.430 nan 8.370 nan 0.000 0.504 14 H N 0.302 119.386 119.070 0.024 0.000 2.492 14 H HA -0.064 4.492 4.556 0.000 0.000 0.296 14 H C 1.945 177.295 175.328 0.037 0.000 1.095 14 H CA 1.446 57.527 56.048 0.055 0.000 1.281 14 H CB -0.103 29.726 29.762 0.112 0.000 1.374 14 H HN 0.415 nan 8.280 nan 0.000 0.545 15 L N -2.754 118.538 121.223 0.114 0.000 2.296 15 L HA 0.076 4.416 4.340 0.000 0.000 0.193 15 L C 2.091 178.965 176.870 0.007 0.000 1.123 15 L CA 0.067 54.937 54.840 0.050 0.000 0.805 15 L CB -0.935 41.139 42.059 0.025 0.000 1.004 15 L HN -0.154 nan 8.230 nan 0.000 0.478 16 L N 1.432 122.636 121.223 -0.031 0.000 2.056 16 L HA -0.336 4.004 4.340 0.000 0.000 0.237 16 L C 2.827 179.680 176.870 -0.028 0.000 1.106 16 L CA 2.810 57.621 54.840 -0.049 0.000 0.829 16 L CB -1.384 40.619 42.059 -0.094 0.000 0.924 16 L HN 0.720 nan 8.230 nan 0.000 0.447 17 E N -0.636 119.555 120.200 -0.015 0.000 2.021 17 E HA -0.313 4.037 4.350 0.000 0.000 0.200 17 E C 2.080 178.677 176.600 -0.006 0.000 1.015 17 E CA 1.758 58.156 56.400 -0.003 0.000 0.824 17 E CB -0.593 29.119 29.700 0.020 0.000 0.762 17 E HN 0.300 nan 8.360 nan 0.000 0.454 18 K N 0.682 121.086 120.400 0.007 0.000 2.059 18 K HA -0.180 4.140 4.320 0.000 0.000 0.212 18 K C 2.142 178.715 176.600 -0.046 0.000 1.050 18 K CA 1.600 57.881 56.287 -0.011 0.000 0.927 18 K CB -0.871 31.630 32.500 0.002 0.000 0.714 18 K HN 0.190 nan 8.250 nan 0.000 0.447 19 V N 0.359 120.243 119.914 -0.051 0.000 2.295 19 V HA -0.099 4.021 4.120 0.000 0.000 0.246 19 V C 1.565 177.610 176.094 -0.080 0.000 1.049 19 V CA 1.452 63.699 62.300 -0.088 0.000 1.024 19 V CB -0.178 31.615 31.823 -0.051 0.000 0.648 19 V HN 0.411 nan 8.190 nan 0.000 0.447 20 L N 0.047 121.242 121.223 -0.047 0.000 2.425 20 L HA 0.074 4.414 4.340 0.000 0.000 0.225 20 L C 1.944 178.790 176.870 -0.040 0.000 1.222 20 L CA 1.099 55.916 54.840 -0.037 0.000 0.832 20 L CB -0.032 42.013 42.059 -0.024 0.000 1.238 20 L HN 0.740 nan 8.230 nan 0.000 0.533 21 E N -1.001 119.181 120.200 -0.031 0.000 5.309 21 E HA -0.434 3.916 4.350 0.000 0.000 0.168 21 E C 1.300 177.878 176.600 -0.037 0.000 1.215 21 E CA 2.228 58.611 56.400 -0.028 0.000 1.746 21 E CB -1.458 28.230 29.700 -0.020 0.000 1.853 21 E HN 0.677 nan 8.360 nan 0.000 0.311 22 L N 1.415 122.608 121.223 -0.050 0.000 2.375 22 L HA 0.083 4.423 4.340 0.000 0.000 0.215 22 L C 2.201 179.020 176.870 -0.085 0.000 1.108 22 L CA 1.207 56.009 54.840 -0.064 0.000 0.830 22 L CB -0.250 41.766 42.059 -0.072 0.000 0.959 22 L HN 0.297 nan 8.230 nan 0.000 0.457 23 N N -0.026 118.621 118.700 -0.089 0.000 2.513 23 N HA -0.193 4.547 4.740 0.000 0.000 0.187 23 N C 1.585 177.057 175.510 -0.064 0.000 1.056 23 N CA 0.634 53.624 53.050 -0.100 0.000 0.907 23 N CB 0.156 38.600 38.487 -0.073 0.000 0.954 23 N HN 0.514 nan 8.380 nan 0.000 0.445 24 A N 2.342 125.132 122.820 -0.050 0.000 1.873 24 A HA -0.204 4.116 4.320 0.000 0.000 0.211 24 A C 1.388 178.951 177.584 -0.033 0.000 1.218 24 A CA 1.837 53.853 52.037 -0.035 0.000 0.659 24 A CB -0.691 18.291 19.000 -0.030 0.000 0.853 24 A HN 0.435 nan 8.150 nan 0.000 0.466 25 K N 0.439 120.818 120.400 -0.035 0.000 3.156 25 K HA 0.354 4.674 4.320 0.000 0.000 0.276 25 K C 0.947 177.525 176.600 -0.037 0.000 0.852 25 K CA 0.987 57.255 56.287 -0.032 0.000 1.083 25 K CB -1.494 30.987 32.500 -0.031 0.000 1.018 25 K HN 1.305 nan 8.250 nan 0.000 0.444 26 G N -0.567 108.210 108.800 -0.038 0.000 4.163 26 G HA2 -0.418 3.542 3.960 0.000 0.000 0.300 26 G HA3 -0.418 3.542 3.960 0.000 0.000 0.300 26 G C 0.307 175.164 174.900 -0.073 0.000 1.488 26 G CA 0.397 45.475 45.100 -0.038 0.000 1.052 26 G HN 0.547 nan 8.290 nan 0.000 0.687 27 E N -1.457 118.698 120.200 -0.075 0.000 4.380 27 E HA 0.601 4.951 4.350 0.000 0.000 0.137 27 E C 0.766 177.310 176.600 -0.093 0.000 1.142 27 E CA 0.215 56.548 56.400 -0.113 0.000 0.794 27 E CB 0.871 30.519 29.700 -0.087 0.000 1.904 27 E HN 0.586 nan 8.360 nan 0.000 0.423 28 K N -1.147 119.199 120.400 -0.090 0.000 5.636 28 K HA 0.081 4.401 4.320 0.000 0.000 0.258 28 K C -0.403 176.141 176.600 -0.094 0.000 2.580 28 K CA 0.370 56.609 56.287 -0.080 0.000 1.372 28 K CB 0.188 32.644 32.500 -0.074 0.000 2.535 28 K HN 0.261 nan 8.250 nan 0.000 0.327 29 R N -0.362 120.079 120.500 -0.099 0.000 3.921 29 R HA 0.325 4.665 4.340 0.000 0.000 0.255 29 R C -1.566 174.674 176.300 -0.101 0.000 0.937 29 R CA -0.110 55.925 56.100 -0.108 0.000 0.749 29 R CB 0.088 30.330 30.300 -0.098 0.000 1.816 29 R HN 0.182 nan 8.270 nan 0.000 0.395 30 L N 3.349 124.512 121.223 -0.100 0.000 2.791 30 L HA 0.159 4.499 4.340 0.000 0.000 0.276 30 L C -0.686 176.111 176.870 -0.122 0.000 1.136 30 L CA 0.234 55.011 54.840 -0.105 0.000 1.008 30 L CB 0.087 42.084 42.059 -0.104 0.000 1.348 30 L HN 0.296 nan 8.230 nan 0.000 0.476 31 I N 6.761 127.259 120.570 -0.120 0.000 2.276 31 I HA 0.058 4.228 4.170 0.000 0.000 0.290 31 I C 0.479 176.478 176.117 -0.197 0.000 1.109 31 I CA -0.476 60.750 61.300 -0.124 0.000 1.229 31 I CB 0.856 38.809 38.000 -0.078 0.000 1.452 31 I HN 0.647 nan 8.210 nan 0.000 0.497 32 K N 4.735 124.932 120.400 -0.339 0.000 2.036 32 K HA 0.023 4.343 4.320 0.000 0.000 0.246 32 K C 0.388 176.573 176.600 -0.692 0.000 1.148 32 K CA -0.042 55.822 56.287 -0.706 0.000 1.200 32 K CB -0.801 30.960 32.500 -1.231 0.000 0.964 32 K HN 0.532 nan 8.250 nan 0.000 0.364 33 T N 0.262 114.599 114.554 -0.361 0.000 2.667 33 T HA 0.077 4.427 4.350 0.000 0.000 0.305 33 T C 0.396 174.997 174.700 -0.166 0.000 1.022 33 T CA -0.492 61.530 62.100 -0.130 0.000 0.995 33 T CB 0.660 69.536 68.868 0.014 0.000 1.026 33 T HN 0.683 nan 8.240 nan 0.000 0.527 34 W N -0.680 120.704 121.300 0.141 0.000 4.559 34 W HA 0.251 4.910 4.660 -0.000 0.000 0.172 34 W C 1.778 178.418 176.519 0.201 0.000 3.305 34 W CA -0.026 57.431 57.345 0.188 0.000 1.529 34 W CB -0.534 28.955 29.460 0.049 0.000 1.951 34 W HN 0.573 nan 8.180 nan 0.000 0.514 35 S N 4.117 120.110 115.700 0.487 0.000 3.797 35 S HA -0.055 4.415 4.470 0.000 0.000 0.187 35 S C 1.191 175.958 174.600 0.280 0.000 1.165 35 S CA -0.003 58.426 58.200 0.383 0.000 1.013 35 S CB -0.735 62.747 63.200 0.469 0.000 1.456 35 S HN 0.210 nan 8.310 nan 0.000 0.442 36 R N 1.300 121.945 120.500 0.242 0.000 2.386 36 R HA 0.119 4.459 4.340 0.000 0.000 0.216 36 R C 0.967 177.371 176.300 0.174 0.000 1.119 36 R CA -0.275 55.934 56.100 0.182 0.000 1.158 36 R CB -0.467 29.932 30.300 0.165 0.000 1.057 36 R HN 0.261 nan 8.270 nan 0.000 0.489 37 R N 1.632 122.242 120.500 0.183 0.000 2.241 37 R HA -0.045 4.295 4.340 0.000 0.000 0.224 37 R C 1.155 177.553 176.300 0.164 0.000 1.101 37 R CA 0.930 57.135 56.100 0.174 0.000 0.995 37 R CB -0.525 29.888 30.300 0.189 0.000 0.870 37 R HN 0.590 nan 8.270 nan 0.000 0.463 38 S N -0.441 115.335 115.700 0.127 0.000 3.004 38 S HA -0.072 4.398 4.470 0.000 0.000 0.258 38 S C 0.242 174.904 174.600 0.103 0.000 1.450 38 S CA 0.470 58.709 58.200 0.065 0.000 1.028 38 S CB 0.347 63.550 63.200 0.005 0.000 0.901 38 S HN 0.199 nan 8.310 nan 0.000 0.532 39 T N 1.151 115.745 114.554 0.066 0.000 3.298 39 T HA 0.342 4.692 4.350 0.000 0.000 0.318 39 T C 0.011 174.744 174.700 0.056 0.000 1.165 39 T CA -0.488 61.677 62.100 0.108 0.000 1.557 39 T CB -0.552 68.379 68.868 0.104 0.000 0.898 39 T HN 0.587 nan 8.240 nan 0.000 0.585 40 I N 2.318 122.912 120.570 0.039 0.000 3.248 40 I HA -0.061 4.109 4.170 0.000 0.000 0.326 40 I C 0.761 176.850 176.117 -0.047 0.000 1.178 40 I CA 0.506 61.776 61.300 -0.049 0.000 1.464 40 I CB -0.063 37.837 38.000 -0.166 0.000 1.285 40 I HN 0.265 nan 8.210 nan 0.000 0.551 41 V N 1.083 120.963 119.914 -0.057 0.000 3.203 41 V HA 0.481 4.601 4.120 0.000 0.000 0.305 41 V C -2.290 173.781 176.094 -0.038 0.000 1.361 41 V CA -1.708 60.569 62.300 -0.039 0.000 1.066 41 V CB 0.630 32.440 31.823 -0.021 0.000 1.085 41 V HN 0.514 nan 8.190 nan 0.000 0.456 42 P HA -0.352 nan 4.420 nan 0.000 0.255 42 P C 1.546 178.841 177.300 -0.009 0.000 0.840 42 P CA 2.230 65.322 63.100 -0.015 0.000 1.096 42 P CB -0.189 31.510 31.700 -0.002 0.000 0.790 43 E N -0.129 120.085 120.200 0.022 0.000 2.355 43 E HA -0.275 4.075 4.350 0.000 0.000 0.209 43 E C 1.627 178.322 176.600 0.157 0.000 1.050 43 E CA 2.013 58.455 56.400 0.071 0.000 0.843 43 E CB -0.763 28.982 29.700 0.074 0.000 0.742 43 E HN 0.369 nan 8.360 nan 0.000 0.489 44 M N 0.412 120.068 119.600 0.093 0.000 2.530 44 M HA -0.103 4.377 4.480 0.000 0.000 0.261 44 M C 0.761 176.749 176.300 -0.520 0.000 1.067 44 M CA 0.334 55.666 55.300 0.054 0.000 1.071 44 M CB -0.195 32.406 32.600 0.001 0.000 1.405 44 M HN -0.159 nan 8.290 nan 0.000 0.478 45 V N 2.528 122.264 119.914 -0.297 0.000 2.999 45 V HA -0.072 4.048 4.120 0.000 0.000 0.241 45 V C 1.078 176.911 176.094 -0.436 0.000 0.954 45 V CA 0.955 63.078 62.300 -0.296 0.000 1.159 45 V CB -2.612 29.135 31.823 -0.127 0.000 0.905 45 V HN 0.763 nan 8.190 nan 0.000 0.484 46 G N 3.091 111.605 108.800 -0.476 0.000 2.956 46 G HA2 -0.128 3.832 3.960 0.000 0.000 0.263 46 G HA3 -0.128 3.832 3.960 0.000 0.000 0.263 46 G C -0.430 174.447 174.900 -0.038 0.000 1.090 46 G CA -0.327 44.689 45.100 -0.140 0.000 1.185 46 G HN 0.893 nan 8.290 nan 0.000 0.566 47 H N -0.644 118.549 119.070 0.206 0.000 2.931 47 H HA 0.775 5.331 4.556 0.000 0.000 0.331 47 H C -0.237 175.075 175.328 -0.026 0.000 1.273 47 H CA -0.360 55.697 56.048 0.014 0.000 1.171 47 H CB 1.502 31.249 29.762 -0.025 0.000 1.898 47 H HN 0.243 nan 8.280 nan 0.000 0.562 48 T N 2.523 117.086 114.554 0.015 0.000 2.786 48 T HA 0.577 4.927 4.350 0.000 0.000 0.283 48 T C 0.358 175.034 174.700 -0.041 0.000 0.992 48 T CA -0.687 61.380 62.100 -0.054 0.000 0.954 48 T CB 0.167 68.945 68.868 -0.150 0.000 0.934 48 T HN 0.506 nan 8.240 nan 0.000 0.440 49 I N -0.374 120.175 120.570 -0.035 0.000 2.686 49 I HA 0.901 5.071 4.170 0.000 0.000 0.295 49 I C -0.578 175.489 176.117 -0.083 0.000 1.114 49 I CA -1.613 59.647 61.300 -0.066 0.000 1.038 49 I CB 1.932 39.904 38.000 -0.047 0.000 1.238 49 I HN 0.599 nan 8.210 nan 0.000 0.420 50 A N 6.111 128.835 122.820 -0.161 0.000 2.343 50 A HA 0.595 4.915 4.320 0.000 0.000 0.305 50 A C -0.064 177.451 177.584 -0.114 0.000 1.308 50 A CA -0.466 51.468 52.037 -0.171 0.000 0.949 50 A CB 0.018 18.797 19.000 -0.367 0.000 1.148 50 A HN 0.580 nan 8.150 nan 0.000 0.545 51 V N 3.123 123.041 119.914 0.007 0.000 2.572 51 V HA 0.013 4.133 4.120 0.000 0.000 0.291 51 V C -0.098 176.076 176.094 0.133 0.000 1.039 51 V CA -0.021 62.313 62.300 0.057 0.000 1.055 51 V CB 0.259 32.115 31.823 0.056 0.000 0.969 51 V HN 0.703 nan 8.190 nan 0.000 0.482 52 Y N 5.645 125.940 120.300 -0.008 0.000 2.404 52 Y HA 0.357 4.907 4.550 0.000 0.000 0.344 52 Y C 0.843 176.736 175.900 -0.011 0.000 0.970 52 Y CA -1.576 56.474 58.100 -0.084 0.000 1.180 52 Y CB 0.769 39.046 38.460 -0.305 0.000 1.138 52 Y HN 0.813 nan 8.280 nan 0.000 0.510 53 N N 2.842 121.182 118.700 -0.600 0.000 2.380 53 N HA 0.351 5.091 4.740 0.000 0.000 0.255 53 N C 0.904 176.130 175.510 -0.473 0.000 1.158 53 N CA 0.245 53.064 53.050 -0.385 0.000 0.878 53 N CB 0.821 39.192 38.487 -0.194 0.000 1.138 53 N HN 0.820 nan 8.380 nan 0.000 0.509 54 G N 0.294 108.602 108.800 -0.821 0.000 2.259 54 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 54 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 54 G C 0.505 175.191 174.900 -0.358 0.000 1.001 54 G CA 0.295 45.155 45.100 -0.400 0.000 0.627 54 G HN 0.526 nan 8.290 nan 0.000 0.501 55 K N -1.131 118.890 120.400 -0.632 0.000 2.343 55 K HA 0.118 4.438 4.320 0.000 0.000 0.168 55 K C -0.575 175.962 176.600 -0.106 0.000 1.857 55 K CA 0.071 56.296 56.287 -0.102 0.000 1.014 55 K CB 0.203 32.688 32.500 -0.025 0.000 1.735 55 K HN 0.224 nan 8.250 nan 0.000 0.527 56 Q N 0.490 120.070 119.800 -0.367 0.000 2.377 56 Q HA 0.322 4.662 4.340 0.000 0.000 0.271 56 Q C -1.259 174.668 176.000 -0.123 0.000 1.077 56 Q CA -0.465 55.242 55.803 -0.160 0.000 0.820 56 Q CB 1.593 30.270 28.738 -0.102 0.000 1.347 56 Q HN 0.168 nan 8.270 nan 0.000 0.444 57 H N 1.192 120.274 119.070 0.019 0.000 2.680 57 H HA 0.280 4.836 4.556 0.000 0.000 0.260 57 H C -0.399 174.906 175.328 -0.038 0.000 1.328 57 H CA -0.410 55.628 56.048 -0.018 0.000 1.269 57 H CB 0.089 29.818 29.762 -0.056 0.000 1.446 57 H HN 0.260 nan 8.280 nan 0.000 0.527 58 V N 2.530 122.492 119.914 0.080 0.000 2.455 58 V HA 0.310 4.430 4.120 0.000 0.000 0.273 58 V C -2.317 173.794 176.094 0.028 0.000 1.045 58 V CA -2.001 60.324 62.300 0.041 0.000 0.976 58 V CB 1.108 32.948 31.823 0.027 0.000 0.993 58 V HN 0.375 nan 8.190 nan 0.000 0.475 59 P HA 0.256 nan 4.420 nan 0.000 0.277 59 P C -0.381 176.936 177.300 0.028 0.000 1.354 59 P CA 0.035 63.136 63.100 0.001 0.000 0.891 59 P CB 1.136 32.831 31.700 -0.008 0.000 1.058 60 V N 5.844 125.774 119.914 0.028 0.000 2.481 60 V HA 0.215 4.335 4.120 0.000 0.000 0.286 60 V C -0.019 176.131 176.094 0.093 0.000 1.042 60 V CA -0.749 61.584 62.300 0.054 0.000 0.928 60 V CB 1.412 33.250 31.823 0.024 0.000 0.986 60 V HN 0.465 nan 8.190 nan 0.000 0.462 61 Y N 5.735 126.008 120.300 -0.045 0.000 2.356 61 Y HA 0.568 5.118 4.550 0.000 0.000 0.334 61 Y C 0.045 175.890 175.900 -0.091 0.000 0.958 61 Y CA -0.955 57.113 58.100 -0.054 0.000 1.196 61 Y CB 1.291 39.733 38.460 -0.031 0.000 1.137 61 Y HN 0.662 nan 8.280 nan 0.000 0.485 62 I N 5.705 126.349 120.570 0.123 0.000 2.720 62 I HA 0.259 4.429 4.170 0.000 0.000 0.287 62 I C -0.734 175.237 176.117 -0.243 0.000 1.090 62 I CA 0.282 61.492 61.300 -0.149 0.000 1.384 62 I CB 1.094 38.953 38.000 -0.235 0.000 1.420 62 I HN 0.630 nan 8.210 nan 0.000 0.575 63 T N 5.841 120.244 114.554 -0.252 0.000 2.900 63 T HA 0.176 4.526 4.350 0.000 0.000 0.295 63 T C 0.451 175.050 174.700 -0.168 0.000 1.044 63 T CA -0.447 61.503 62.100 -0.250 0.000 0.995 63 T CB 1.923 70.644 68.868 -0.246 0.000 1.072 63 T HN 0.762 nan 8.240 nan 0.000 0.473 64 E N 2.526 122.641 120.200 -0.141 0.000 2.295 64 E HA -0.326 4.024 4.350 0.000 0.000 0.240 64 E C 1.367 177.924 176.600 -0.073 0.000 0.917 64 E CA 2.317 58.659 56.400 -0.097 0.000 0.956 64 E CB -0.259 29.401 29.700 -0.067 0.000 0.956 64 E HN 0.784 nan 8.360 nan 0.000 0.549 65 N N 1.087 119.766 118.700 -0.035 0.000 2.760 65 N HA -0.180 4.560 4.740 0.000 0.000 0.200 65 N C 1.419 176.966 175.510 0.063 0.000 1.306 65 N CA 1.446 54.502 53.050 0.010 0.000 0.957 65 N CB -0.439 38.060 38.487 0.020 0.000 1.041 65 N HN 0.416 nan 8.380 nan 0.000 0.448 66 M N -3.803 115.809 119.600 0.019 0.000 2.327 66 M HA 0.240 4.720 4.480 0.000 0.000 0.365 66 M C 0.564 176.725 176.300 -0.231 0.000 0.992 66 M CA -0.284 55.085 55.300 0.114 0.000 0.985 66 M CB 0.135 32.862 32.600 0.211 0.000 1.673 66 M HN -0.193 nan 8.290 nan 0.000 0.586 67 V N 2.334 122.080 119.914 -0.280 0.000 2.214 67 V HA -0.153 3.967 4.120 0.000 0.000 0.247 67 V C 1.839 177.673 176.094 -0.435 0.000 1.051 67 V CA 2.546 64.644 62.300 -0.337 0.000 1.003 67 V CB -1.157 30.539 31.823 -0.212 0.000 0.635 67 V HN 0.710 nan 8.190 nan 0.000 0.447 68 G N 1.822 110.396 108.800 -0.377 0.000 2.924 68 G HA2 0.285 4.245 3.960 0.000 0.000 0.273 68 G HA3 0.285 4.245 3.960 0.000 0.000 0.273 68 G C -0.222 174.711 174.900 0.055 0.000 0.734 68 G CA -0.013 44.983 45.100 -0.173 0.000 2.065 68 G HN 0.619 nan 8.290 nan 0.000 0.580 69 H N -0.401 118.835 119.070 0.276 0.000 2.961 69 H HA 0.277 4.833 4.556 0.000 0.000 0.371 69 H C -0.321 175.231 175.328 0.374 0.000 1.190 69 H CA -1.408 54.827 56.048 0.311 0.000 1.138 69 H CB 1.379 31.334 29.762 0.322 0.000 1.816 69 H HN 0.261 nan 8.280 nan 0.000 0.551 70 K N 3.033 123.644 120.400 0.352 0.000 2.036 70 K HA -0.015 4.305 4.320 0.000 0.000 0.246 70 K C 0.800 177.620 176.600 0.366 0.000 1.148 70 K CA 0.011 56.460 56.287 0.270 0.000 1.200 70 K CB -0.506 32.097 32.500 0.170 0.000 0.964 70 K HN 0.551 nan 8.250 nan 0.000 0.364 71 L N 2.974 124.421 121.223 0.374 0.000 2.411 71 L HA -0.436 3.904 4.340 0.000 0.000 0.234 71 L C 2.228 179.378 176.870 0.467 0.000 1.140 71 L CA 2.036 57.091 54.840 0.359 0.000 0.850 71 L CB -1.447 40.708 42.059 0.160 0.000 0.970 71 L HN 0.967 nan 8.230 nan 0.000 0.441 72 G N 0.098 109.060 108.800 0.269 0.000 2.679 72 G HA2 -0.375 3.585 3.960 0.000 0.000 0.222 72 G HA3 -0.375 3.585 3.960 0.000 0.000 0.222 72 G C 1.052 176.046 174.900 0.157 0.000 1.164 72 G CA 1.395 46.609 45.100 0.189 0.000 0.769 72 G HN 0.769 nan 8.290 nan 0.000 0.610 73 E N -0.102 120.133 120.200 0.058 0.000 2.501 73 E HA -0.048 4.302 4.350 0.000 0.000 0.203 73 E C 0.838 177.229 176.600 -0.349 0.000 1.072 73 E CA 0.610 56.892 56.400 -0.196 0.000 0.885 73 E CB -0.364 29.120 29.700 -0.361 0.000 0.813 73 E HN 0.606 nan 8.360 nan 0.000 0.556 74 F N 0.633 120.614 119.950 0.051 0.000 2.683 74 F HA 0.464 4.991 4.527 0.000 0.000 0.306 74 F C 0.481 176.298 175.800 0.027 0.000 1.102 74 F CA -0.575 57.451 58.000 0.044 0.000 1.244 74 F CB 0.968 39.998 39.000 0.050 0.000 1.029 74 F HN 0.022 nan 8.300 nan 0.000 0.545 75 A N 1.713 124.636 122.820 0.172 0.000 2.381 75 A HA 0.695 5.015 4.320 0.000 0.000 0.299 75 A C -2.541 175.067 177.584 0.040 0.000 1.049 75 A CA -1.355 50.739 52.037 0.094 0.000 0.715 75 A CB 0.932 19.979 19.000 0.079 0.000 1.222 75 A HN -0.054 nan 8.150 nan 0.000 0.428 76 P HA 0.309 nan 4.420 nan 0.000 0.272 76 P C 0.143 177.434 177.300 -0.015 0.000 1.230 76 P CA 0.165 63.267 63.100 0.005 0.000 0.788 76 P CB 1.731 33.435 31.700 0.008 0.000 0.949 77 T N -0.864 113.682 114.554 -0.013 0.000 3.232 77 T HA 0.082 4.432 4.350 0.000 0.000 0.259 77 T C 1.188 175.881 174.700 -0.012 0.000 0.987 77 T CA -0.071 62.014 62.100 -0.025 0.000 1.096 77 T CB 0.057 68.912 68.868 -0.020 0.000 1.131 77 T HN 0.240 nan 8.240 nan 0.000 0.445 78 R N 1.122 121.625 120.500 0.005 0.000 2.951 78 R HA 0.347 4.687 4.340 0.000 0.000 0.141 78 R C 0.890 177.208 176.300 0.029 0.000 0.691 78 R CA 0.889 57.002 56.100 0.021 0.000 1.548 78 R CB -1.157 29.164 30.300 0.035 0.000 0.559 78 R HN 0.421 nan 8.270 nan 0.000 0.572 79 T N -2.685 111.904 114.554 0.059 0.000 4.098 79 T HA -0.050 4.300 4.350 0.000 0.000 0.291 79 T C -0.638 174.112 174.700 0.083 0.000 0.931 79 T CA -0.263 61.868 62.100 0.052 0.000 0.688 79 T CB -0.684 68.200 68.868 0.027 0.000 1.129 79 T HN 0.478 nan 8.240 nan 0.000 0.839 80 Y N 5.455 125.751 120.300 -0.007 0.000 3.298 80 Y HA -0.238 4.312 4.550 0.000 0.000 0.379 80 Y C 0.952 176.849 175.900 -0.005 0.000 1.119 80 Y CA 1.140 59.236 58.100 -0.006 0.000 1.514 80 Y CB 0.270 38.726 38.460 -0.007 0.000 1.004 80 Y HN 0.610 nan 8.280 nan 0.000 0.605 81 R N 0.000 120.223 120.500 -0.462 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.768 56.100 -0.554 0.000 0.921 81 R CB 0.000 29.645 30.300 -1.092 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535