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 3pys_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.592 174.600 -0.014 0.000 0.000 4 S CA 0.000 58.161 58.200 -0.065 0.000 0.000 4 S CB 0.000 63.192 63.200 -0.013 0.000 0.000 5 L N 3.137 124.340 121.223 -0.033 0.000 3.453 5 L HA -0.156 4.184 4.340 -0.000 0.000 0.650 5 L C 1.542 178.468 176.870 0.093 0.000 1.276 5 L CA 0.888 55.759 54.840 0.052 0.000 1.063 5 L CB -1.037 41.129 42.059 0.178 0.000 1.664 5 L HN 0.534 nan 8.230 nan 0.000 0.878 6 K N 0.849 121.276 120.400 0.046 0.000 2.025 6 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 6 K C 0.586 177.210 176.600 0.040 0.000 1.049 6 K CA 1.111 57.421 56.287 0.039 0.000 0.933 6 K CB 0.045 32.558 32.500 0.020 0.000 0.714 6 K HN 0.349 nan 8.250 nan 0.000 0.438 7 K N 1.549 121.969 120.400 0.034 0.000 2.292 7 K HA 0.370 4.690 4.320 -0.000 0.000 0.290 7 K C -0.316 176.314 176.600 0.049 0.000 1.083 7 K CA 0.692 56.999 56.287 0.032 0.000 0.918 7 K CB 0.666 33.179 32.500 0.021 0.000 1.089 7 K HN 0.571 nan 8.250 nan 0.000 0.473 8 G N 1.206 110.035 108.800 0.049 0.000 3.396 8 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.682 8 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.682 8 G C -0.384 174.577 174.900 0.103 0.000 0.924 8 G CA -0.914 44.222 45.100 0.060 0.000 0.770 8 G HN 0.376 nan 8.290 nan 0.000 0.484 9 V N 5.227 125.179 119.914 0.064 0.000 2.341 9 V HA 0.366 4.486 4.120 -0.000 0.000 0.248 9 V C 1.305 177.395 176.094 -0.007 0.000 1.107 9 V CA 0.135 62.457 62.300 0.036 0.000 1.069 9 V CB -1.257 30.532 31.823 -0.056 0.000 1.177 9 V HN 1.035 nan 8.190 nan 0.000 0.492 10 F N 4.373 124.320 119.950 -0.005 0.000 2.646 10 F HA 0.448 4.975 4.527 -0.000 0.000 0.363 10 F C -0.014 175.782 175.800 -0.006 0.000 1.143 10 F CA -0.080 57.918 58.000 -0.003 0.000 1.356 10 F CB 0.080 39.082 39.000 0.003 0.000 1.055 10 F HN 0.323 nan 8.300 nan 0.000 0.606 11 V N 1.145 121.068 119.914 0.016 0.000 2.952 11 V HA 0.133 4.253 4.120 -0.000 0.000 0.262 11 V C -1.531 174.546 176.094 -0.028 0.000 1.859 11 V CA -1.084 61.167 62.300 -0.081 0.000 0.919 11 V CB 1.465 33.179 31.823 -0.182 0.000 1.378 11 V HN 1.029 nan 8.190 nan 0.000 0.440 12 D N 2.745 123.095 120.400 -0.084 0.000 2.339 12 D HA 0.297 4.937 4.640 -0.000 0.000 0.245 12 D C 0.683 176.891 176.300 -0.154 0.000 1.115 12 D CA 0.606 54.539 54.000 -0.112 0.000 0.917 12 D CB 1.553 42.187 40.800 -0.277 0.000 1.192 12 D HN 0.816 nan 8.370 nan 0.000 0.428 13 D N 0.528 120.902 120.400 -0.043 0.000 2.224 13 D HA -0.195 4.445 4.640 -0.000 0.000 0.205 13 D C 1.502 177.793 176.300 -0.016 0.000 0.965 13 D CA 0.992 54.981 54.000 -0.018 0.000 0.852 13 D CB -0.412 40.409 40.800 0.035 0.000 0.947 13 D HN 0.638 nan 8.370 nan 0.000 0.494 14 H N 0.395 119.476 119.070 0.019 0.000 2.491 14 H HA -0.003 4.553 4.556 -0.000 0.000 0.290 14 H C 1.952 177.284 175.328 0.006 0.000 1.050 14 H CA 0.090 56.150 56.048 0.019 0.000 1.309 14 H CB -0.189 29.596 29.762 0.039 0.000 1.392 14 H HN 0.051 nan 8.280 nan 0.000 0.554 15 L N 0.719 121.693 121.223 -0.415 0.000 1.961 15 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 15 L C 2.747 179.532 176.870 -0.143 0.000 1.075 15 L CA 0.924 55.606 54.840 -0.263 0.000 0.749 15 L CB -1.034 40.846 42.059 -0.299 0.000 0.890 15 L HN 0.250 nan 8.230 nan 0.000 0.433 16 L N 0.054 121.200 121.223 -0.129 0.000 2.089 16 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 16 L C 2.571 179.405 176.870 -0.060 0.000 1.079 16 L CA 1.604 56.392 54.840 -0.087 0.000 0.758 16 L CB -0.852 41.167 42.059 -0.066 0.000 0.891 16 L HN 0.368 nan 8.230 nan 0.000 0.433 17 E N -0.226 119.952 120.200 -0.037 0.000 2.028 17 E HA -0.259 4.091 4.350 -0.000 0.000 0.191 17 E C 1.911 178.503 176.600 -0.012 0.000 0.988 17 E CA 0.914 57.310 56.400 -0.008 0.000 0.799 17 E CB 0.039 29.755 29.700 0.028 0.000 0.755 17 E HN 0.110 nan 8.360 nan 0.000 0.447 18 K N 0.090 120.486 120.400 -0.007 0.000 2.555 18 K HA -0.020 4.300 4.320 -0.000 0.000 0.193 18 K C 1.189 177.745 176.600 -0.073 0.000 1.032 18 K CA 0.362 56.642 56.287 -0.012 0.000 1.004 18 K CB 0.251 32.769 32.500 0.030 0.000 0.804 18 K HN 0.128 nan 8.250 nan 0.000 0.496 19 V N -0.755 119.096 119.914 -0.106 0.000 3.572 19 V HA 0.157 4.277 4.120 -0.000 0.000 0.260 19 V C 1.393 177.419 176.094 -0.113 0.000 1.324 19 V CA 0.127 62.315 62.300 -0.188 0.000 1.068 19 V CB 0.071 31.732 31.823 -0.270 0.000 0.837 19 V HN 0.221 nan 8.190 nan 0.000 0.450 20 L N 0.912 122.098 121.223 -0.063 0.000 2.044 20 L HA -0.114 4.225 4.340 -0.000 0.000 0.205 20 L C 2.514 179.376 176.870 -0.014 0.000 1.075 20 L CA 2.242 57.065 54.840 -0.029 0.000 0.747 20 L CB -0.509 41.538 42.059 -0.021 0.000 0.903 20 L HN 0.575 nan 8.230 nan 0.000 0.435 21 E N -0.056 120.135 120.200 -0.014 0.000 2.401 21 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 21 E C 2.008 178.609 176.600 0.003 0.000 1.023 21 E CA 0.834 57.232 56.400 -0.003 0.000 0.859 21 E CB -0.088 29.611 29.700 -0.001 0.000 0.780 21 E HN 0.394 nan 8.360 nan 0.000 0.523 22 L N 0.658 121.878 121.223 -0.006 0.000 2.162 22 L HA 0.026 4.366 4.340 -0.000 0.000 0.205 22 L C 1.400 178.311 176.870 0.069 0.000 1.086 22 L CA 1.085 55.940 54.840 0.026 0.000 0.778 22 L CB -0.769 41.276 42.059 -0.022 0.000 0.928 22 L HN 0.207 nan 8.230 nan 0.000 0.446 23 N N 0.638 119.372 118.700 0.057 0.000 2.354 23 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 23 N C 1.729 177.259 175.510 0.032 0.000 1.021 23 N CA 0.986 54.072 53.050 0.059 0.000 0.887 23 N CB -0.119 38.399 38.487 0.052 0.000 0.974 23 N HN 0.181 nan 8.380 nan 0.000 0.437 24 A N -0.221 122.612 122.820 0.022 0.000 2.259 24 A HA -0.008 4.312 4.320 -0.000 0.000 0.212 24 A C 1.518 179.111 177.584 0.015 0.000 1.178 24 A CA 1.203 53.248 52.037 0.015 0.000 0.734 24 A CB -0.173 18.833 19.000 0.010 0.000 0.774 24 A HN 0.253 nan 8.150 nan 0.000 0.481 25 K N -2.755 117.657 120.400 0.021 0.000 2.598 25 K HA 0.236 4.556 4.320 -0.000 0.000 0.169 25 K C 0.462 177.076 176.600 0.023 0.000 1.370 25 K CA 0.569 56.867 56.287 0.018 0.000 1.121 25 K CB -0.206 32.303 32.500 0.015 0.000 1.178 25 K HN 0.808 nan 8.250 nan 0.000 0.536 26 G N 2.438 111.258 108.800 0.033 0.000 2.350 26 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.298 26 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.298 26 G C -0.090 174.837 174.900 0.044 0.000 1.037 26 G CA 0.868 45.991 45.100 0.038 0.000 1.074 26 G HN 0.376 nan 8.290 nan 0.000 0.511 27 E N -0.054 120.182 120.200 0.059 0.000 3.056 27 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 27 E C 1.815 178.459 176.600 0.073 0.000 1.468 27 E CA 0.169 56.601 56.400 0.054 0.000 1.219 27 E CB 0.365 30.093 29.700 0.045 0.000 1.119 27 E HN 0.556 nan 8.360 nan 0.000 0.710 28 K N -0.074 120.364 120.400 0.064 0.000 2.592 28 K HA 0.019 4.339 4.320 -0.000 0.000 0.241 28 K C 0.933 177.613 176.600 0.133 0.000 1.108 28 K CA 0.827 57.156 56.287 0.070 0.000 1.213 28 K CB 0.002 32.530 32.500 0.047 0.000 1.607 28 K HN 0.313 nan 8.250 nan 0.000 0.509 29 R N -0.788 119.787 120.500 0.124 0.000 2.366 29 R HA 0.228 4.568 4.340 -0.000 0.000 0.223 29 R C 0.073 176.427 176.300 0.090 0.000 0.861 29 R CA -0.184 56.033 56.100 0.195 0.000 1.226 29 R CB -1.092 29.338 30.300 0.217 0.000 1.693 29 R HN 0.311 nan 8.270 nan 0.000 0.451 30 L N 2.059 123.311 121.223 0.049 0.000 2.506 30 L HA 0.343 4.683 4.340 -0.000 0.000 0.281 30 L C -0.576 176.285 176.870 -0.014 0.000 1.228 30 L CA 0.212 55.059 54.840 0.012 0.000 0.850 30 L CB 0.482 42.541 42.059 -0.000 0.000 1.110 30 L HN 0.370 nan 8.230 nan 0.000 0.496 31 I N 3.029 123.575 120.570 -0.041 0.000 2.718 31 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 31 I C -1.705 174.342 176.117 -0.116 0.000 1.645 31 I CA -0.541 60.722 61.300 -0.062 0.000 1.030 31 I CB 1.578 39.547 38.000 -0.051 0.000 1.470 31 I HN 0.517 nan 8.210 nan 0.000 0.455 32 K N 5.460 125.757 120.400 -0.173 0.000 2.414 32 K HA 0.462 4.782 4.320 -0.000 0.000 0.251 32 K C -0.356 175.978 176.600 -0.443 0.000 1.037 32 K CA -0.618 55.449 56.287 -0.368 0.000 0.980 32 K CB 1.475 33.629 32.500 -0.576 0.000 1.280 32 K HN 0.687 nan 8.250 nan 0.000 0.451 33 T N 0.559 114.921 114.554 -0.321 0.000 2.902 33 T HA 0.332 4.682 4.350 -0.000 0.000 0.280 33 T C -0.432 174.045 174.700 -0.371 0.000 0.992 33 T CA -0.382 61.622 62.100 -0.160 0.000 1.015 33 T CB 0.516 69.388 68.868 0.006 0.000 1.044 33 T HN 0.657 nan 8.240 nan 0.000 0.520 34 W N 2.329 123.726 121.300 0.162 0.000 1.190 34 W HA 0.299 4.959 4.660 -0.000 0.000 0.276 34 W C -0.080 176.519 176.519 0.133 0.000 0.867 34 W CA -0.540 56.868 57.345 0.105 0.000 2.129 34 W CB -0.216 29.237 29.460 -0.012 0.000 1.207 34 W HN 0.801 nan 8.180 nan 0.000 0.477 35 S N -0.516 115.356 115.700 0.287 0.000 2.293 35 S HA 0.222 4.692 4.470 -0.000 0.000 0.154 35 S C 0.740 175.433 174.600 0.155 0.000 1.602 35 S CA -0.730 57.609 58.200 0.231 0.000 1.260 35 S CB 0.255 63.607 63.200 0.252 0.000 1.270 35 S HN 0.356 nan 8.310 nan 0.000 0.416 36 R N 1.525 122.117 120.500 0.153 0.000 2.276 36 R HA -0.001 4.339 4.340 -0.000 0.000 0.203 36 R C 1.224 177.607 176.300 0.138 0.000 1.017 36 R CA 0.517 56.692 56.100 0.125 0.000 1.010 36 R CB -0.513 29.856 30.300 0.115 0.000 0.900 36 R HN 0.535 nan 8.270 nan 0.000 0.469 37 R N 1.406 122.004 120.500 0.164 0.000 2.357 37 R HA 0.030 4.370 4.340 -0.000 0.000 0.202 37 R C 0.173 176.666 176.300 0.322 0.000 1.047 37 R CA 0.640 56.872 56.100 0.220 0.000 1.034 37 R CB -0.207 30.206 30.300 0.188 0.000 0.875 37 R HN 0.244 nan 8.270 nan 0.000 0.473 38 S N -0.866 114.924 115.700 0.149 0.000 2.509 38 S HA 0.439 4.909 4.470 -0.000 0.000 0.297 38 S C -0.076 174.394 174.600 -0.218 0.000 1.118 38 S CA -0.898 57.276 58.200 -0.044 0.000 1.074 38 S CB 1.865 65.034 63.200 -0.052 0.000 1.038 38 S HN 0.115 nan 8.310 nan 0.000 0.498 39 T N 2.995 117.185 114.554 -0.607 0.000 2.813 39 T HA 0.352 4.702 4.350 -0.000 0.000 0.297 39 T C 0.399 174.958 174.700 -0.235 0.000 1.036 39 T CA -0.414 61.416 62.100 -0.451 0.000 1.044 39 T CB 0.040 68.523 68.868 -0.642 0.000 0.993 39 T HN 0.609 nan 8.240 nan 0.000 0.535 40 I N 1.453 121.946 120.570 -0.129 0.000 2.365 40 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 40 I C 0.136 176.195 176.117 -0.096 0.000 1.004 40 I CA -1.038 60.208 61.300 -0.091 0.000 1.311 40 I CB 1.065 39.038 38.000 -0.046 0.000 1.401 40 I HN 0.243 nan 8.210 nan 0.000 0.491 41 V N 8.491 128.349 119.914 -0.093 0.000 2.585 41 V HA 0.009 4.129 4.120 -0.000 0.000 0.296 41 V C -1.166 174.896 176.094 -0.053 0.000 1.035 41 V CA -0.659 61.596 62.300 -0.075 0.000 1.084 41 V CB 0.628 32.408 31.823 -0.071 0.000 0.953 41 V HN 0.687 nan 8.190 nan 0.000 0.483 42 P HA -0.226 nan 4.420 nan 0.000 0.214 42 P C 1.542 178.826 177.300 -0.027 0.000 1.169 42 P CA 1.337 64.418 63.100 -0.032 0.000 0.908 42 P CB 0.231 31.915 31.700 -0.026 0.000 0.791 43 E N -1.248 118.941 120.200 -0.018 0.000 2.409 43 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 43 E C 0.885 177.495 176.600 0.017 0.000 1.024 43 E CA 0.394 56.791 56.400 -0.006 0.000 0.861 43 E CB -0.371 29.329 29.700 0.000 0.000 0.788 43 E HN 0.029 nan 8.360 nan 0.000 0.521 44 M N 1.069 120.681 119.600 0.021 0.000 2.766 44 M HA 0.013 4.493 4.480 -0.000 0.000 0.208 44 M C 0.136 176.495 176.300 0.099 0.000 1.152 44 M CA 0.013 55.377 55.300 0.107 0.000 1.013 44 M CB -0.600 32.007 32.600 0.011 0.000 1.813 44 M HN -0.025 nan 8.290 nan 0.000 0.478 45 V N -2.342 117.558 119.914 -0.024 0.000 3.432 45 V HA 0.584 4.704 4.120 -0.000 0.000 0.304 45 V C 1.510 177.461 176.094 -0.238 0.000 1.107 45 V CA -0.011 62.208 62.300 -0.136 0.000 1.153 45 V CB -0.302 31.454 31.823 -0.112 0.000 1.072 45 V HN 0.697 nan 8.190 nan 0.000 0.485 46 G N -0.047 108.556 108.800 -0.328 0.000 2.257 46 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.267 46 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.267 46 G C 0.320 175.042 174.900 -0.297 0.000 0.984 46 G CA 0.716 45.659 45.100 -0.262 0.000 0.626 46 G HN 1.170 nan 8.290 nan 0.000 0.540 47 H N 0.371 119.311 119.070 -0.217 0.000 2.546 47 H HA 0.497 5.053 4.556 -0.000 0.000 0.365 47 H C -0.065 175.169 175.328 -0.157 0.000 1.220 47 H CA 1.004 56.977 56.048 -0.125 0.000 1.386 47 H CB 0.917 30.615 29.762 -0.107 0.000 1.510 47 H HN 0.116 nan 8.280 nan 0.000 0.591 48 T N 3.165 117.796 114.554 0.127 0.000 3.060 48 T HA 0.278 4.628 4.350 -0.000 0.000 0.367 48 T C 0.233 174.959 174.700 0.044 0.000 1.229 48 T CA -0.609 61.550 62.100 0.099 0.000 1.104 48 T CB -0.528 68.436 68.868 0.160 0.000 1.083 48 T HN 0.235 nan 8.240 nan 0.000 0.524 49 I N 2.374 122.946 120.570 0.003 0.000 2.308 49 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 49 I C 0.995 177.114 176.117 0.003 0.000 1.078 49 I CA -0.564 60.728 61.300 -0.013 0.000 1.292 49 I CB 0.421 38.402 38.000 -0.032 0.000 1.423 49 I HN 0.580 nan 8.210 nan 0.000 0.493 50 A N 7.106 129.925 122.820 -0.001 0.000 2.981 50 A HA 0.370 4.690 4.320 -0.000 0.000 0.280 50 A C 0.416 178.023 177.584 0.039 0.000 1.797 50 A CA -0.390 51.663 52.037 0.028 0.000 1.456 50 A CB -0.988 18.023 19.000 0.019 0.000 1.057 50 A HN 0.520 nan 8.150 nan 0.000 0.602 51 V N 2.129 122.059 119.914 0.027 0.000 2.655 51 V HA -0.021 4.099 4.120 -0.000 0.000 0.300 51 V C 0.510 176.605 176.094 0.002 0.000 1.044 51 V CA 0.021 62.331 62.300 0.017 0.000 1.095 51 V CB -0.261 31.587 31.823 0.042 0.000 0.952 51 V HN 0.680 nan 8.190 nan 0.000 0.485 52 Y N 4.326 124.507 120.300 -0.197 0.000 2.289 52 Y HA 0.332 4.882 4.550 -0.000 0.000 0.332 52 Y C 1.235 177.091 175.900 -0.074 0.000 1.324 52 Y CA -0.391 57.567 58.100 -0.237 0.000 1.478 52 Y CB 1.032 39.296 38.460 -0.327 0.000 1.378 52 Y HN 0.825 nan 8.280 nan 0.000 0.558 53 N N 0.511 118.944 118.700 -0.444 0.000 2.542 53 N HA 0.178 4.918 4.740 -0.000 0.000 0.253 53 N C 0.519 175.866 175.510 -0.271 0.000 1.461 53 N CA 0.294 53.215 53.050 -0.216 0.000 1.115 53 N CB 0.363 38.751 38.487 -0.166 0.000 1.439 53 N HN 0.935 nan 8.380 nan 0.000 0.533 54 G N 1.291 109.944 108.800 -0.245 0.000 2.328 54 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.256 54 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.256 54 G C 0.900 175.636 174.900 -0.274 0.000 1.014 54 G CA 1.416 46.495 45.100 -0.035 0.000 0.620 54 G HN 0.501 nan 8.290 nan 0.000 0.530 55 K N 0.314 120.343 120.400 -0.619 0.000 2.218 55 K HA 0.389 4.709 4.320 -0.000 0.000 0.214 55 K C 1.308 177.575 176.600 -0.555 0.000 1.033 55 K CA 1.672 57.711 56.287 -0.413 0.000 0.949 55 K CB 0.011 32.359 32.500 -0.253 0.000 0.993 55 K HN 0.828 nan 8.250 nan 0.000 0.464 56 Q N -1.996 117.321 119.800 -0.805 0.000 2.894 56 Q HA 0.224 4.564 4.340 -0.000 0.000 0.328 56 Q C -1.205 174.535 176.000 -0.433 0.000 0.807 56 Q CA -0.940 54.580 55.803 -0.472 0.000 0.831 56 Q CB 0.615 29.301 28.738 -0.088 0.000 1.389 56 Q HN 0.132 nan 8.270 nan 0.000 0.489 57 H N 1.309 120.402 119.070 0.038 0.000 2.820 57 H HA 0.336 4.892 4.556 -0.000 0.000 0.278 57 H C 0.007 175.321 175.328 -0.022 0.000 1.142 57 H CA -0.289 55.758 56.048 -0.002 0.000 1.346 57 H CB 0.866 30.613 29.762 -0.025 0.000 1.438 57 H HN 0.462 nan 8.280 nan 0.000 0.473 58 V N 2.202 122.141 119.914 0.042 0.000 2.439 58 V HA 0.132 4.252 4.120 -0.000 0.000 0.271 58 V C -2.028 174.097 176.094 0.053 0.000 1.040 58 V CA -1.985 60.336 62.300 0.035 0.000 1.002 58 V CB 0.831 32.662 31.823 0.013 0.000 1.000 58 V HN 0.466 nan 8.190 nan 0.000 0.477 59 P HA 0.051 nan 4.420 nan 0.000 0.238 59 P C 0.069 177.410 177.300 0.068 0.000 1.649 59 P CA 0.411 63.544 63.100 0.055 0.000 0.960 59 P CB 0.142 31.869 31.700 0.044 0.000 1.911 60 V N 2.556 122.510 119.914 0.068 0.000 2.508 60 V HA 0.125 4.245 4.120 -0.000 0.000 0.281 60 V C -0.051 176.092 176.094 0.081 0.000 1.041 60 V CA -0.475 61.871 62.300 0.077 0.000 1.016 60 V CB 0.087 31.960 31.823 0.084 0.000 0.984 60 V HN 0.143 nan 8.190 nan 0.000 0.478 61 Y N 6.253 126.518 120.300 -0.058 0.000 2.356 61 Y HA 0.637 5.187 4.550 -0.000 0.000 0.341 61 Y C 0.025 175.832 175.900 -0.154 0.000 1.343 61 Y CA -0.496 57.555 58.100 -0.082 0.000 1.570 61 Y CB 1.359 39.775 38.460 -0.072 0.000 1.558 61 Y HN 0.678 nan 8.280 nan 0.000 0.557 62 I N 0.404 120.386 120.570 -0.980 0.000 2.865 62 I HA 0.474 4.644 4.170 -0.000 0.000 0.302 62 I C -0.555 175.198 176.117 -0.607 0.000 1.140 62 I CA -0.043 60.842 61.300 -0.693 0.000 1.021 62 I CB 2.230 39.911 38.000 -0.532 0.000 1.233 62 I HN 0.720 nan 8.210 nan 0.000 0.427 63 T N 2.036 116.390 114.554 -0.332 0.000 2.618 63 T HA 0.345 4.695 4.350 -0.000 0.000 0.286 63 T C 0.418 175.042 174.700 -0.126 0.000 1.027 63 T CA 0.247 62.245 62.100 -0.169 0.000 1.063 63 T CB 0.971 69.793 68.868 -0.076 0.000 1.440 63 T HN 0.687 nan 8.240 nan 0.000 0.505 64 E N 0.466 120.627 120.200 -0.066 0.000 2.230 64 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 64 E C 1.259 177.849 176.600 -0.017 0.000 0.987 64 E CA 0.893 57.270 56.400 -0.039 0.000 0.841 64 E CB -0.173 29.515 29.700 -0.021 0.000 0.783 64 E HN 0.454 nan 8.360 nan 0.000 0.481 65 N N 1.850 120.540 118.700 -0.017 0.000 2.109 65 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 65 N C 1.038 176.584 175.510 0.060 0.000 1.034 65 N CA 1.483 54.545 53.050 0.020 0.000 0.846 65 N CB -0.290 38.204 38.487 0.011 0.000 1.010 65 N HN 0.302 nan 8.380 nan 0.000 0.425 66 M N 0.300 119.888 119.600 -0.020 0.000 3.254 66 M HA 0.232 4.712 4.480 -0.000 0.000 0.257 66 M C -0.405 175.928 176.300 0.055 0.000 1.490 66 M CA 0.036 55.343 55.300 0.012 0.000 1.620 66 M CB 0.217 32.536 32.600 -0.469 0.000 1.157 66 M HN -0.134 nan 8.290 nan 0.000 0.541 67 V N 1.312 121.323 119.914 0.162 0.000 2.950 67 V HA 0.183 4.303 4.120 -0.000 0.000 0.231 67 V C 2.230 178.369 176.094 0.075 0.000 1.205 67 V CA 1.313 63.656 62.300 0.072 0.000 1.239 67 V CB -0.312 31.527 31.823 0.026 0.000 1.050 67 V HN 0.811 nan 8.190 nan 0.000 0.498 68 G N 0.273 109.110 108.800 0.062 0.000 2.535 68 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.218 68 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.218 68 G C 0.632 175.459 174.900 -0.121 0.000 1.122 68 G CA 0.372 45.433 45.100 -0.065 0.000 0.769 68 G HN 0.545 nan 8.290 nan 0.000 0.549 69 H N 0.568 119.690 119.070 0.088 0.000 2.551 69 H HA 0.245 4.801 4.556 -0.000 0.000 0.358 69 H C 0.248 175.647 175.328 0.118 0.000 1.151 69 H CA -0.435 55.686 56.048 0.123 0.000 1.374 69 H CB 1.126 31.020 29.762 0.220 0.000 1.473 69 H HN 0.019 nan 8.280 nan 0.000 0.574 70 K N 1.580 122.099 120.400 0.197 0.000 0.000 70 K HA 0.098 4.418 4.320 -0.000 0.000 0.000 70 K C 1.644 178.357 176.600 0.188 0.000 0.000 70 K CA -0.578 55.786 56.287 0.128 0.000 0.000 70 K CB 0.634 33.215 32.500 0.135 0.000 0.000 70 K HN 0.475 nan 8.250 nan 0.000 0.000 71 L N 0.600 121.901 121.223 0.130 0.000 2.095 71 L HA -0.067 4.273 4.340 -0.000 0.000 0.204 71 L C 2.242 179.202 176.870 0.150 0.000 1.080 71 L CA 1.549 56.478 54.840 0.149 0.000 0.759 71 L CB -0.654 41.455 42.059 0.084 0.000 0.914 71 L HN 0.886 nan 8.230 nan 0.000 0.439 72 G N -0.791 108.069 108.800 0.101 0.000 2.448 72 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 72 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 72 G C 1.358 176.253 174.900 -0.008 0.000 1.127 72 G CA 0.229 45.365 45.100 0.059 0.000 0.766 72 G HN 0.280 nan 8.290 nan 0.000 0.552 73 E N 0.193 120.358 120.200 -0.059 0.000 2.114 73 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 73 E C 0.552 176.830 176.600 -0.537 0.000 1.008 73 E CA 0.837 57.038 56.400 -0.332 0.000 0.810 73 E CB -0.239 29.178 29.700 -0.472 0.000 0.739 73 E HN 0.578 nan 8.360 nan 0.000 0.456 74 F N -0.225 119.727 119.950 0.005 0.000 2.848 74 F HA 0.442 4.969 4.527 -0.000 0.000 0.321 74 F C 0.029 175.825 175.800 -0.007 0.000 1.281 74 F CA -0.407 57.587 58.000 -0.009 0.000 1.209 74 F CB 0.905 39.896 39.000 -0.015 0.000 1.152 74 F HN -0.199 nan 8.300 nan 0.000 0.521 75 A N 1.589 124.449 122.820 0.066 0.000 2.550 75 A HA 0.550 4.870 4.320 -0.000 0.000 0.282 75 A C -2.873 174.706 177.584 -0.009 0.000 1.071 75 A CA -1.280 50.778 52.037 0.035 0.000 0.838 75 A CB 0.895 19.916 19.000 0.036 0.000 1.361 75 A HN 0.017 nan 8.150 nan 0.000 0.408 76 P HA 0.190 nan 4.420 nan 0.000 0.269 76 P C 0.693 177.969 177.300 -0.040 0.000 1.209 76 P CA 0.378 63.459 63.100 -0.033 0.000 0.776 76 P CB 0.945 32.626 31.700 -0.031 0.000 0.876 77 T N -0.670 113.864 114.554 -0.033 0.000 2.971 77 T HA 0.220 4.570 4.350 -0.000 0.000 0.252 77 T C 0.764 175.449 174.700 -0.025 0.000 1.022 77 T CA -0.073 62.007 62.100 -0.032 0.000 0.980 77 T CB 0.313 69.172 68.868 -0.014 0.000 1.044 77 T HN 0.329 nan 8.240 nan 0.000 0.501 78 R N 1.318 121.808 120.500 -0.015 0.000 2.740 78 R HA 0.600 4.940 4.340 -0.000 0.000 0.282 78 R C -0.797 175.510 176.300 0.013 0.000 0.969 78 R CA -0.664 55.437 56.100 0.002 0.000 0.918 78 R CB 1.487 31.795 30.300 0.014 0.000 1.175 78 R HN 0.061 nan 8.270 nan 0.000 0.464 79 T N 1.541 116.114 114.554 0.033 0.000 2.898 79 T HA 0.007 4.357 4.350 -0.000 0.000 0.301 79 T C -0.230 174.554 174.700 0.139 0.000 1.049 79 T CA 0.105 62.243 62.100 0.063 0.000 1.095 79 T CB 0.041 68.946 68.868 0.062 0.000 0.976 79 T HN 0.668 nan 8.240 nan 0.000 0.539 80 Y N 1.726 122.019 120.300 -0.011 0.000 2.971 80 Y HA -0.255 4.295 4.550 -0.000 0.000 0.174 80 Y C -0.062 175.832 175.900 -0.009 0.000 1.576 80 Y CA 0.397 58.492 58.100 -0.009 0.000 0.872 80 Y CB -0.709 37.747 38.460 -0.007 0.000 1.396 80 Y HN 0.523 nan 8.280 nan 0.000 0.377 81 R N 0.000 120.385 120.500 -0.191 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 56.003 56.100 -0.161 0.000 0.921 81 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535