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 1wpl_1_P DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 P HA 0.024 nan 4.420 nan 0.000 0.217 2 P C -0.108 177.233 177.300 0.069 0.000 1.154 2 P CA 1.163 64.213 63.100 -0.083 0.000 0.841 2 P CB 0.314 31.935 31.700 -0.131 0.000 0.790 3 Y N -0.024 120.450 120.300 0.290 0.000 2.299 3 Y HA 0.388 4.938 4.550 -0.000 0.000 0.326 3 Y C 0.569 176.601 175.900 0.220 0.000 1.164 3 Y CA -0.738 57.533 58.100 0.284 0.000 1.234 3 Y CB 0.818 39.389 38.460 0.185 0.000 1.219 3 Y HN -0.156 nan 8.280 nan 0.000 0.497 4 L N 3.950 125.403 121.223 0.382 0.000 2.422 4 L HA 0.616 4.956 4.340 -0.000 0.000 0.264 4 L C -1.664 175.290 176.870 0.141 0.000 0.984 4 L CA -0.642 54.285 54.840 0.146 0.000 0.819 4 L CB 1.924 43.905 42.059 -0.131 0.000 1.330 4 L HN 0.516 nan 8.230 nan 0.000 0.410 5 L N 5.818 127.094 121.223 0.090 0.000 2.406 5 L HA 0.653 4.993 4.340 -0.000 0.000 0.272 5 L C -0.670 176.258 176.870 0.098 0.000 0.980 5 L CA -0.540 54.363 54.840 0.104 0.000 0.831 5 L CB 1.728 43.834 42.059 0.078 0.000 1.253 5 L HN 0.592 nan 8.230 nan 0.000 0.406 6 I N 0.675 121.338 120.570 0.154 0.000 2.892 6 I HA 0.944 5.114 4.170 -0.000 0.000 0.306 6 I C -0.262 176.030 176.117 0.291 0.000 1.078 6 I CA -0.388 61.012 61.300 0.166 0.000 1.032 6 I CB 2.418 40.472 38.000 0.089 0.000 1.229 6 I HN 0.602 nan 8.210 nan 0.000 0.435 7 S N 1.988 117.845 115.700 0.262 0.000 2.625 7 S HA 0.779 5.248 4.470 -0.000 0.000 0.271 7 S C -0.789 173.973 174.600 0.269 0.000 1.161 7 S CA -0.578 57.796 58.200 0.290 0.000 0.820 7 S CB 1.939 65.229 63.200 0.151 0.000 1.137 7 S HN 1.019 nan 8.310 nan 0.000 0.470 8 T N 0.434 115.145 114.554 0.262 0.000 2.923 8 T HA 0.510 4.860 4.350 -0.000 0.000 0.311 8 T C -1.793 172.982 174.700 0.126 0.000 1.183 8 T CA -0.428 61.794 62.100 0.203 0.000 1.020 8 T CB 1.831 70.858 68.868 0.265 0.000 1.165 8 T HN 0.745 nan 8.240 nan 0.000 0.482 9 Q N 2.884 122.738 119.800 0.089 0.000 2.226 9 Q HA 0.629 4.969 4.340 -0.000 0.000 0.256 9 Q C 1.051 177.079 176.000 0.046 0.000 0.962 9 Q CA -0.681 55.154 55.803 0.054 0.000 0.887 9 Q CB 2.009 30.770 28.738 0.039 0.000 1.282 9 Q HN 0.792 nan 8.270 nan 0.000 0.449 10 I N -1.067 119.520 120.570 0.028 0.000 4.753 10 I HA -0.457 3.712 4.170 -0.000 0.000 0.045 10 I C 0.374 176.509 176.117 0.031 0.000 0.629 10 I CA 1.640 62.954 61.300 0.023 0.000 0.624 10 I CB -0.593 37.419 38.000 0.019 0.000 0.598 10 I HN 0.585 nan 8.210 nan 0.000 0.156 11 R N 1.373 121.898 120.500 0.042 0.000 2.562 11 R HA 0.450 4.790 4.340 -0.000 0.000 0.298 11 R C 0.608 176.954 176.300 0.076 0.000 0.961 11 R CA -0.307 55.823 56.100 0.050 0.000 0.881 11 R CB 1.637 31.961 30.300 0.039 0.000 1.159 11 R HN 0.532 nan 8.270 nan 0.000 0.450 12 M N 1.091 120.748 119.600 0.094 0.000 2.388 12 M HA 0.041 4.521 4.480 -0.000 0.000 0.265 12 M C 0.805 177.166 176.300 0.101 0.000 1.088 12 M CA 1.231 56.614 55.300 0.139 0.000 1.134 12 M CB 0.036 32.755 32.600 0.197 0.000 1.384 12 M HN 0.259 nan 8.290 nan 0.000 0.447 13 E N 1.837 122.080 120.200 0.071 0.000 2.461 13 E HA 0.142 4.492 4.350 -0.000 0.000 0.196 13 E C 0.091 176.716 176.600 0.041 0.000 1.129 13 E CA 0.122 56.553 56.400 0.051 0.000 0.902 13 E CB -0.305 29.419 29.700 0.040 0.000 0.963 13 E HN 0.407 nan 8.360 nan 0.000 0.503 14 V N -0.917 119.027 119.914 0.049 0.000 3.147 14 V HA 0.575 4.695 4.120 -0.000 0.000 0.299 14 V C -0.027 176.099 176.094 0.054 0.000 1.302 14 V CA -0.318 62.008 62.300 0.043 0.000 1.015 14 V CB 1.959 33.805 31.823 0.037 0.000 1.086 14 V HN 0.225 nan 8.190 nan 0.000 0.437 15 G N 3.347 112.178 108.800 0.053 0.000 2.508 15 G HA2 0.638 4.598 3.960 -0.000 0.000 0.278 15 G HA3 0.638 4.598 3.960 -0.000 0.000 0.278 15 G C -2.453 172.490 174.900 0.071 0.000 1.389 15 G CA -0.863 44.279 45.100 0.070 0.000 1.050 15 G HN 0.707 nan 8.290 nan 0.000 0.522 16 P HA 0.300 nan 4.420 nan 0.000 0.276 16 P C -0.830 176.550 177.300 0.133 0.000 1.252 16 P CA -0.048 63.135 63.100 0.138 0.000 0.802 16 P CB 1.227 33.029 31.700 0.169 0.000 1.035 17 T N 1.780 116.425 114.554 0.152 0.000 2.809 17 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 17 T C 0.062 174.862 174.700 0.167 0.000 0.992 17 T CA -0.336 61.843 62.100 0.131 0.000 0.957 17 T CB 0.484 69.388 68.868 0.060 0.000 0.942 17 T HN 0.198 nan 8.240 nan 0.000 0.439 18 M N 3.549 123.252 119.600 0.172 0.000 2.162 18 M HA 0.243 4.723 4.480 -0.000 0.000 0.356 18 M C 0.964 177.355 176.300 0.151 0.000 1.303 18 M CA -0.404 55.010 55.300 0.191 0.000 1.116 18 M CB 0.773 33.474 32.600 0.169 0.000 1.632 18 M HN 0.515 nan 8.290 nan 0.000 0.469 19 V N 0.425 120.432 119.914 0.155 0.000 3.330 19 V HA 0.822 4.942 4.120 -0.000 0.000 0.309 19 V C 0.341 176.488 176.094 0.088 0.000 1.481 19 V CA 0.270 62.618 62.300 0.081 0.000 1.068 19 V CB -0.301 31.530 31.823 0.012 0.000 0.935 19 V HN 0.872 nan 8.190 nan 0.000 0.453 20 G N 0.449 109.364 108.800 0.192 0.000 2.411 20 G HA2 0.429 4.389 3.960 -0.000 0.000 0.295 20 G HA3 0.429 4.389 3.960 -0.000 0.000 0.295 20 G C -1.691 173.413 174.900 0.340 0.000 1.542 20 G CA 0.002 45.239 45.100 0.228 0.000 0.814 20 G HN 0.355 nan 8.290 nan 0.000 0.557 21 D N -0.654 119.903 120.400 0.261 0.000 2.564 21 D HA 0.289 4.929 4.640 -0.000 0.000 0.273 21 D C 0.687 177.131 176.300 0.240 0.000 1.192 21 D CA -0.439 53.672 54.000 0.185 0.000 1.080 21 D CB 1.661 42.498 40.800 0.061 0.000 1.160 21 D HN 0.443 nan 8.370 nan 0.000 0.607 22 E N -0.751 119.478 120.200 0.049 0.000 2.085 22 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 22 E C 1.044 177.609 176.600 -0.058 0.000 0.994 22 E CA 1.095 57.450 56.400 -0.075 0.000 0.801 22 E CB -0.162 29.357 29.700 -0.302 0.000 0.743 22 E HN 0.422 nan 8.360 nan 0.000 0.453 23 H N 0.219 119.384 119.070 0.160 0.000 2.610 23 H HA 0.269 4.825 4.556 -0.000 0.000 0.302 23 H C 0.063 175.452 175.328 0.101 0.000 1.063 23 H CA -0.083 56.034 56.048 0.116 0.000 1.159 23 H CB -0.034 29.777 29.762 0.080 0.000 1.427 23 H HN -0.091 nan 8.280 nan 0.000 0.553 24 S N 0.952 116.769 115.700 0.194 0.000 2.601 24 S HA -0.031 4.438 4.470 -0.000 0.000 0.271 24 S C 0.525 175.106 174.600 -0.031 0.000 1.305 24 S CA -0.695 57.538 58.200 0.054 0.000 1.022 24 S CB 1.407 64.578 63.200 -0.049 0.000 0.940 24 S HN 0.366 nan 8.310 nan 0.000 0.525 25 D N 2.056 122.426 120.400 -0.051 0.000 2.402 25 D HA 0.041 4.681 4.640 -0.000 0.000 0.268 25 D C -1.640 174.577 176.300 -0.139 0.000 1.294 25 D CA -1.431 52.538 54.000 -0.052 0.000 0.945 25 D CB 0.808 41.597 40.800 -0.018 0.000 1.112 25 D HN 0.094 nan 8.370 nan 0.000 0.517 26 P HA -0.153 nan 4.420 nan 0.000 0.216 26 P C 1.155 178.392 177.300 -0.105 0.000 1.150 26 P CA 0.968 64.002 63.100 -0.109 0.000 0.843 26 P CB 0.287 31.978 31.700 -0.015 0.000 0.787 27 E N -0.647 119.514 120.200 -0.064 0.000 2.047 27 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 27 E C 1.870 178.431 176.600 -0.064 0.000 0.987 27 E CA 0.754 57.125 56.400 -0.048 0.000 0.799 27 E CB -0.567 29.119 29.700 -0.023 0.000 0.752 27 E HN -0.005 nan 8.360 nan 0.000 0.449 28 L N 0.693 121.874 121.223 -0.071 0.000 2.046 28 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 28 L C 2.171 178.956 176.870 -0.141 0.000 1.077 28 L CA 1.674 56.468 54.840 -0.076 0.000 0.747 28 L CB -0.397 41.627 42.059 -0.059 0.000 0.896 28 L HN 0.241 nan 8.230 nan 0.000 0.432 29 M N -0.889 118.572 119.600 -0.232 0.000 2.117 29 M HA -0.231 4.249 4.480 -0.000 0.000 0.262 29 M C 2.294 178.495 176.300 -0.165 0.000 1.065 29 M CA 1.713 56.828 55.300 -0.308 0.000 1.114 29 M CB -1.338 30.840 32.600 -0.704 0.000 1.361 29 M HN 0.525 nan 8.290 nan 0.000 0.408 30 Q N 0.286 120.014 119.800 -0.120 0.000 2.079 30 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 30 Q C 1.963 177.929 176.000 -0.057 0.000 0.974 30 Q CA 1.381 57.145 55.803 -0.064 0.000 0.840 30 Q CB 0.045 28.758 28.738 -0.042 0.000 0.898 30 Q HN 0.584 nan 8.270 nan 0.000 0.430 31 Q N 0.046 119.811 119.800 -0.058 0.000 2.135 31 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 31 Q C 2.038 178.007 176.000 -0.052 0.000 0.981 31 Q CA 1.256 57.032 55.803 -0.045 0.000 0.856 31 Q CB -0.033 28.685 28.738 -0.034 0.000 0.902 31 Q HN 0.418 nan 8.270 nan 0.000 0.425 32 L N -0.884 120.295 121.223 -0.072 0.000 2.478 32 L HA 0.065 4.405 4.340 -0.000 0.000 0.223 32 L C 1.137 177.965 176.870 -0.070 0.000 1.140 32 L CA 0.460 55.254 54.840 -0.076 0.000 0.842 32 L CB -0.191 41.809 42.059 -0.098 0.000 0.953 32 L HN 0.431 nan 8.230 nan 0.000 0.452 33 G N 0.392 109.152 108.800 -0.067 0.000 2.160 33 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 33 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 33 G C 0.243 175.087 174.900 -0.094 0.000 1.022 33 G CA 0.050 45.111 45.100 -0.066 0.000 0.741 33 G HN 0.497 nan 8.290 nan 0.000 0.508 34 A N -0.296 122.472 122.820 -0.086 0.000 2.316 34 A HA 0.849 5.169 4.320 -0.000 0.000 0.284 34 A C 0.679 178.230 177.584 -0.055 0.000 1.115 34 A CA 0.639 52.616 52.037 -0.100 0.000 0.812 34 A CB 0.894 19.887 19.000 -0.013 0.000 1.064 34 A HN 1.027 nan 8.150 nan 0.000 0.489 35 S N 0.478 116.038 115.700 -0.232 0.000 2.638 35 S HA 0.519 4.989 4.470 -0.000 0.000 0.298 35 S C -0.204 174.397 174.600 0.003 0.000 1.111 35 S CA -0.740 57.384 58.200 -0.127 0.000 1.027 35 S CB 1.424 64.478 63.200 -0.244 0.000 1.064 35 S HN 0.691 nan 8.310 nan 0.000 0.525 36 K N 1.387 121.792 120.400 0.007 0.000 2.138 36 K HA 0.557 4.876 4.320 -0.000 0.000 0.263 36 K C -0.434 176.227 176.600 0.103 0.000 0.965 36 K CA -0.648 55.547 56.287 -0.154 0.000 0.868 36 K CB 0.730 33.007 32.500 -0.371 0.000 1.083 36 K HN 0.820 nan 8.250 nan 0.000 0.443 37 R N 1.735 122.335 120.500 0.167 0.000 2.733 37 R HA 0.398 4.738 4.340 -0.000 0.000 0.272 37 R C -1.558 174.758 176.300 0.027 0.000 1.029 37 R CA -1.169 55.025 56.100 0.157 0.000 0.888 37 R CB 1.250 31.621 30.300 0.118 0.000 1.251 37 R HN 0.529 nan 8.270 nan 0.000 0.464 38 R N 2.214 122.611 120.500 -0.172 0.000 2.472 38 R HA 0.288 4.628 4.340 -0.000 0.000 0.294 38 R C -1.192 174.904 176.300 -0.339 0.000 1.243 38 R CA -0.549 55.271 56.100 -0.467 0.000 1.023 38 R CB 1.665 31.406 30.300 -0.931 0.000 1.157 38 R HN 0.483 nan 8.270 nan 0.000 0.530 39 V N 4.957 124.684 119.914 -0.311 0.000 2.673 39 V HA 0.002 4.122 4.120 -0.000 0.000 0.303 39 V C 1.223 177.154 176.094 -0.271 0.000 1.046 39 V CA -0.178 61.970 62.300 -0.254 0.000 1.126 39 V CB 0.929 32.619 31.823 -0.223 0.000 0.934 39 V HN 0.709 nan 8.190 nan 0.000 0.487 40 L N 4.748 125.853 121.223 -0.197 0.000 2.601 40 L HA 0.293 4.633 4.340 -0.000 0.000 0.277 40 L C 1.295 178.060 176.870 -0.176 0.000 1.219 40 L CA 1.445 56.183 54.840 -0.170 0.000 0.915 40 L CB -0.053 41.934 42.059 -0.120 0.000 1.160 40 L HN 1.071 nan 8.230 nan 0.000 0.494 41 G N 3.035 111.724 108.800 -0.184 0.000 2.284 41 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.216 41 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.216 41 G C 0.167 174.931 174.900 -0.226 0.000 1.009 41 G CA -0.290 44.712 45.100 -0.164 0.000 0.625 41 G HN 0.580 nan 8.290 nan 0.000 0.501 42 N N 1.027 119.499 118.700 -0.379 0.000 2.479 42 N HA 0.409 5.149 4.740 -0.000 0.000 0.285 42 N C -0.288 174.844 175.510 -0.630 0.000 1.075 42 N CA -0.258 52.385 53.050 -0.677 0.000 0.967 42 N CB 0.832 38.581 38.487 -1.230 0.000 1.137 42 N HN 0.433 nan 8.380 nan 0.000 0.472 43 N N 1.418 119.848 118.700 -0.450 0.000 2.920 43 N HA 0.235 4.975 4.740 -0.000 0.000 0.310 43 N C -1.251 174.233 175.510 -0.043 0.000 1.384 43 N CA -0.349 52.583 53.050 -0.197 0.000 1.083 43 N CB -0.145 38.326 38.487 -0.026 0.000 1.389 43 N HN 0.435 nan 8.380 nan 0.000 0.521 44 F N -2.992 116.868 119.950 -0.151 0.000 2.769 44 F HA 0.405 4.932 4.527 -0.000 0.000 0.313 44 F C -1.740 173.926 175.800 -0.224 0.000 1.146 44 F CA -1.684 56.251 58.000 -0.108 0.000 0.934 44 F CB 0.513 39.492 39.000 -0.034 0.000 1.283 44 F HN -0.201 nan 8.300 nan 0.000 0.443 45 Y N 1.054 121.484 120.300 0.217 0.000 2.403 45 Y HA 0.597 5.147 4.550 0.000 0.000 0.323 45 Y C 0.178 176.172 175.900 0.157 0.000 1.226 45 Y CA -0.215 57.927 58.100 0.070 0.000 1.235 45 Y CB 1.560 39.977 38.460 -0.070 0.000 1.248 45 Y HN 0.721 nan 8.280 nan 0.000 0.489 46 E N 0.211 120.532 120.200 0.201 0.000 2.408 46 E HA 0.451 4.801 4.350 -0.000 0.000 0.275 46 E C -2.194 174.443 176.600 0.062 0.000 0.935 46 E CA -1.046 55.464 56.400 0.182 0.000 0.775 46 E CB 1.839 31.696 29.700 0.261 0.000 1.277 46 E HN 0.526 nan 8.360 nan 0.000 0.455 47 Y N 0.825 121.250 120.300 0.208 0.000 2.352 47 Y HA 0.440 4.990 4.550 -0.000 0.000 0.339 47 Y C -0.665 175.358 175.900 0.205 0.000 0.992 47 Y CA -0.543 57.653 58.100 0.161 0.000 1.100 47 Y CB 1.541 40.040 38.460 0.065 0.000 1.192 47 Y HN 0.573 nan 8.280 nan 0.000 0.458 48 Y N 1.113 121.524 120.300 0.184 0.000 2.644 48 Y HA 0.865 5.415 4.550 -0.000 0.000 0.338 48 Y C -1.657 174.295 175.900 0.087 0.000 1.119 48 Y CA -1.738 56.430 58.100 0.114 0.000 1.060 48 Y CB 1.075 39.585 38.460 0.082 0.000 1.294 48 Y HN 0.365 nan 8.280 nan 0.000 0.472 49 V N -0.972 118.952 119.914 0.018 0.000 3.049 49 V HA 0.505 4.625 4.120 -0.000 0.000 0.309 49 V C -0.700 175.456 176.094 0.103 0.000 1.148 49 V CA -1.014 61.242 62.300 -0.074 0.000 0.990 49 V CB 2.086 33.879 31.823 -0.052 0.000 1.039 49 V HN 0.931 nan 8.190 nan 0.000 0.430 50 N N 0.801 119.542 118.700 0.069 0.000 2.461 50 N HA 0.057 4.797 4.740 -0.000 0.000 0.188 50 N C 0.027 175.572 175.510 0.059 0.000 1.134 50 N CA 0.289 53.403 53.050 0.106 0.000 0.878 50 N CB -0.025 38.516 38.487 0.090 0.000 0.972 50 N HN 0.772 nan 8.380 nan 0.000 0.456 51 D N 1.540 121.958 120.400 0.030 0.000 2.339 51 D HA 0.208 4.848 4.640 -0.000 0.000 0.245 51 D C -2.203 174.102 176.300 0.009 0.000 1.115 51 D CA -1.174 52.830 54.000 0.007 0.000 0.917 51 D CB 0.961 41.749 40.800 -0.021 0.000 1.192 51 D HN -0.001 nan 8.370 nan 0.000 0.428 52 P HA 0.078 nan 4.420 nan 0.000 0.274 52 P C -1.701 175.567 177.300 -0.054 0.000 1.246 52 P CA -0.993 62.107 63.100 -0.000 0.000 0.795 52 P CB 0.267 31.969 31.700 0.002 0.000 1.006 53 P HA -0.177 nan 4.420 nan 0.000 0.218 53 P C 1.481 178.572 177.300 -0.348 0.000 1.148 53 P CA 1.535 64.465 63.100 -0.283 0.000 0.822 53 P CB 0.157 31.594 31.700 -0.439 0.000 0.784 54 R N -0.131 120.243 120.500 -0.210 0.000 2.083 54 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 54 R C 2.308 178.521 176.300 -0.145 0.000 1.137 54 R CA 1.414 57.413 56.100 -0.169 0.000 0.951 54 R CB -0.558 29.698 30.300 -0.074 0.000 0.851 54 R HN 0.075 nan 8.270 nan 0.000 0.434 55 I N 0.749 121.255 120.570 -0.105 0.000 2.264 55 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 55 I C 2.365 178.419 176.117 -0.105 0.000 1.111 55 I CA 1.113 62.364 61.300 -0.083 0.000 1.382 55 I CB -0.859 37.107 38.000 -0.056 0.000 1.060 55 I HN 0.061 nan 8.210 nan 0.000 0.418 56 V N 0.713 120.542 119.914 -0.141 0.000 2.515 56 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 56 V C 2.524 178.505 176.094 -0.188 0.000 1.058 56 V CA 1.078 63.286 62.300 -0.154 0.000 1.064 56 V CB -0.410 31.314 31.823 -0.165 0.000 0.675 56 V HN 0.320 nan 8.190 nan 0.000 0.461 57 L N -0.362 120.714 121.223 -0.244 0.000 2.056 57 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 57 L C 2.390 179.186 176.870 -0.124 0.000 1.078 57 L CA 1.470 56.169 54.840 -0.235 0.000 0.749 57 L CB -0.652 41.218 42.059 -0.315 0.000 0.901 57 L HN 0.314 nan 8.230 nan 0.000 0.433 58 D N 0.259 120.598 120.400 -0.102 0.000 2.117 58 D HA -0.165 4.474 4.640 -0.000 0.000 0.197 58 D C 2.179 178.454 176.300 -0.042 0.000 0.987 58 D CA 1.127 55.093 54.000 -0.057 0.000 0.829 58 D CB -0.037 40.733 40.800 -0.049 0.000 0.961 58 D HN 0.248 nan 8.370 nan 0.000 0.460 59 K N 0.227 120.593 120.400 -0.057 0.000 2.097 59 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 59 K C 2.256 178.844 176.600 -0.022 0.000 1.049 59 K CA 0.556 56.817 56.287 -0.042 0.000 0.933 59 K CB -0.130 32.334 32.500 -0.059 0.000 0.717 59 K HN 0.188 nan 8.250 nan 0.000 0.442 60 L N 0.663 121.861 121.223 -0.043 0.000 2.291 60 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 60 L C 2.462 179.420 176.870 0.147 0.000 1.120 60 L CA 0.802 55.648 54.840 0.008 0.000 0.799 60 L CB -0.289 41.688 42.059 -0.137 0.000 0.925 60 L HN 0.230 nan 8.230 nan 0.000 0.446 61 E N 0.161 120.400 120.200 0.065 0.000 2.051 61 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 61 E C 2.271 178.902 176.600 0.052 0.000 0.991 61 E CA 1.897 58.334 56.400 0.061 0.000 0.799 61 E CB -0.207 29.504 29.700 0.019 0.000 0.748 61 E HN 0.440 nan 8.360 nan 0.000 0.449 62 C N 0.554 119.875 119.300 0.036 0.000 2.411 62 C HA -0.009 4.451 4.460 -0.000 0.000 0.279 62 C C 2.135 177.146 174.990 0.036 0.000 1.288 62 C CA 0.785 59.816 59.018 0.022 0.000 1.764 62 C CB -1.062 26.684 27.740 0.010 0.000 1.974 62 C HN 0.308 nan 8.230 nan 0.000 0.498 63 R N 0.522 121.079 120.500 0.095 0.000 2.391 63 R HA 0.290 4.630 4.340 -0.000 0.000 0.249 63 R C 1.311 177.642 176.300 0.051 0.000 0.957 63 R CA 0.500 56.673 56.100 0.122 0.000 1.093 63 R CB -0.690 29.751 30.300 0.235 0.000 1.156 63 R HN 0.521 nan 8.270 nan 0.000 0.526 64 G N -0.136 108.660 108.800 -0.006 0.000 2.182 64 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 64 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 64 G C -0.266 174.444 174.900 -0.318 0.000 1.042 64 G CA -0.230 44.771 45.100 -0.166 0.000 0.775 64 G HN 0.248 nan 8.290 nan 0.000 0.501 65 F N -0.642 119.268 119.950 -0.066 0.000 2.470 65 F HA 0.809 5.336 4.527 -0.000 0.000 0.329 65 F C 0.729 176.513 175.800 -0.027 0.000 1.072 65 F CA -0.953 57.011 58.000 -0.059 0.000 0.989 65 F CB 1.747 40.723 39.000 -0.039 0.000 1.193 65 F HN 0.132 nan 8.300 nan 0.000 0.481 66 R N 1.125 121.745 120.500 0.201 0.000 2.686 66 R HA 0.635 4.975 4.340 -0.000 0.000 0.283 66 R C -1.877 174.539 176.300 0.193 0.000 0.978 66 R CA -0.731 55.458 56.100 0.148 0.000 0.897 66 R CB 1.953 32.311 30.300 0.097 0.000 1.192 66 R HN 0.529 nan 8.270 nan 0.000 0.457 67 V N 5.864 125.877 119.914 0.166 0.000 2.479 67 V HA 0.009 4.129 4.120 -0.000 0.000 0.281 67 V C 0.792 177.002 176.094 0.194 0.000 1.031 67 V CA 0.212 62.636 62.300 0.206 0.000 1.038 67 V CB 1.160 33.115 31.823 0.220 0.000 0.981 67 V HN 0.754 nan 8.190 nan 0.000 0.478 68 L N 4.329 125.680 121.223 0.213 0.000 2.316 68 L HA 0.329 4.669 4.340 -0.000 0.000 0.207 68 L C 0.956 177.906 176.870 0.133 0.000 1.070 68 L CA 1.270 56.214 54.840 0.173 0.000 0.820 68 L CB 0.357 42.540 42.059 0.208 0.000 0.992 68 L HN 0.710 nan 8.230 nan 0.000 0.466 69 S N -0.907 114.878 115.700 0.141 0.000 2.547 69 S HA 0.656 5.126 4.470 -0.000 0.000 0.270 69 S C -1.344 173.288 174.600 0.052 0.000 1.150 69 S CA -0.604 57.643 58.200 0.078 0.000 0.850 69 S CB 1.167 64.389 63.200 0.038 0.000 1.118 69 S HN 0.033 nan 8.310 nan 0.000 0.461 70 M N 3.202 122.772 119.600 -0.050 0.000 2.386 70 M HA 0.622 5.102 4.480 -0.000 0.000 0.293 70 M C -1.331 174.817 176.300 -0.253 0.000 1.120 70 M CA -0.079 55.060 55.300 -0.269 0.000 0.909 70 M CB 2.040 34.412 32.600 -0.380 0.000 1.661 70 M HN 0.711 nan 8.290 nan 0.000 0.452 71 T N 2.095 116.458 114.554 -0.318 0.000 2.816 71 T HA 0.812 5.162 4.350 -0.000 0.000 0.299 71 T C -1.032 173.522 174.700 -0.244 0.000 1.230 71 T CA -0.376 61.593 62.100 -0.219 0.000 1.007 71 T CB 1.933 70.720 68.868 -0.135 0.000 1.289 71 T HN 0.893 nan 8.240 nan 0.000 0.508 72 G N 0.489 109.189 108.800 -0.166 0.000 2.415 72 G HA2 0.629 4.589 3.960 -0.000 0.000 0.327 72 G HA3 0.629 4.589 3.960 -0.000 0.000 0.327 72 G C -1.302 173.542 174.900 -0.094 0.000 1.182 72 G CA -0.481 44.536 45.100 -0.140 0.000 0.924 72 G HN 0.845 nan 8.290 nan 0.000 0.470 73 V N 3.380 123.248 119.914 -0.078 0.000 2.462 73 V HA 0.727 4.847 4.120 -0.000 0.000 0.288 73 V C 0.738 176.809 176.094 -0.038 0.000 1.020 73 V CA 1.204 63.473 62.300 -0.052 0.000 0.857 73 V CB 0.581 32.375 31.823 -0.047 0.000 1.013 73 V HN 2.313 nan 8.190 nan 0.000 0.431 74 G N 6.296 115.077 108.800 -0.031 0.000 2.531 74 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.274 74 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.274 74 G C 0.267 175.153 174.900 -0.023 0.000 1.159 74 G CA 0.580 45.667 45.100 -0.021 0.000 0.969 74 G HN 0.900 nan 8.290 nan 0.000 0.554 75 Q N 1.195 120.986 119.800 -0.016 0.000 2.188 75 Q HA 0.279 4.619 4.340 -0.000 0.000 0.212 75 Q C 0.455 176.448 176.000 -0.012 0.000 0.846 75 Q CA 0.600 56.395 55.803 -0.013 0.000 0.989 75 Q CB 0.625 29.360 28.738 -0.004 0.000 1.114 75 Q HN 0.515 nan 8.270 nan 0.000 0.488 76 T N 1.125 115.667 114.554 -0.021 0.000 2.794 76 T HA 0.419 4.769 4.350 -0.000 0.000 0.280 76 T C -0.589 174.070 174.700 -0.068 0.000 0.987 76 T CA -0.462 61.627 62.100 -0.019 0.000 0.993 76 T CB 1.302 70.168 68.868 -0.002 0.000 0.939 76 T HN -0.018 nan 8.240 nan 0.000 0.449 77 L N 4.650 125.821 121.223 -0.087 0.000 2.295 77 L HA 0.661 5.001 4.340 -0.000 0.000 0.285 77 L C -0.807 175.885 176.870 -0.296 0.000 1.035 77 L CA -0.312 54.366 54.840 -0.269 0.000 0.806 77 L CB 1.259 43.131 42.059 -0.312 0.000 1.214 77 L HN 0.438 nan 8.230 nan 0.000 0.426 78 V N 3.721 123.387 119.914 -0.413 0.000 2.735 78 V HA 0.511 4.631 4.120 -0.000 0.000 0.310 78 V C -0.970 174.931 176.094 -0.321 0.000 1.061 78 V CA -0.827 61.349 62.300 -0.207 0.000 0.913 78 V CB 2.179 33.951 31.823 -0.086 0.000 1.005 78 V HN 0.649 nan 8.190 nan 0.000 0.428 79 W N 2.112 123.424 121.300 0.020 0.000 2.656 79 W HA 0.465 5.125 4.660 -0.000 0.000 0.327 79 W C -0.603 175.942 176.519 0.043 0.000 1.041 79 W CA -0.722 56.641 57.345 0.030 0.000 1.229 79 W CB 1.972 31.449 29.460 0.027 0.000 1.397 79 W HN 0.585 nan 8.180 nan 0.000 0.479 80 C N 6.218 125.674 119.300 0.261 0.000 2.251 80 C HA 0.684 5.144 4.460 -0.000 0.000 0.323 80 C C -0.184 174.981 174.990 0.291 0.000 1.241 80 C CA -0.228 58.925 59.018 0.225 0.000 1.601 80 C CB -1.346 26.479 27.740 0.142 0.000 2.251 80 C HN 0.487 nan 8.230 nan 0.000 0.488 81 L N 5.334 126.743 121.223 0.309 0.000 2.334 81 L HA 0.609 4.949 4.340 -0.000 0.000 0.272 81 L C -0.102 177.053 176.870 0.475 0.000 1.020 81 L CA -0.258 54.786 54.840 0.339 0.000 0.812 81 L CB 1.253 43.449 42.059 0.229 0.000 1.264 81 L HN 0.681 nan 8.230 nan 0.000 0.439 82 H N 1.571 120.800 119.070 0.264 0.000 2.637 82 H HA 0.385 4.941 4.556 -0.000 0.000 0.363 82 H C -0.890 174.398 175.328 -0.066 0.000 1.131 82 H CA -0.870 55.186 56.048 0.013 0.000 1.183 82 H CB 1.516 31.189 29.762 -0.149 0.000 1.637 82 H HN 0.248 nan 8.280 nan 0.000 0.531 83 K N 3.672 123.569 120.400 -0.839 0.000 2.228 83 K HA 0.122 4.442 4.320 -0.000 0.000 0.284 83 K C -0.588 175.480 176.600 -0.888 0.000 1.088 83 K CA 0.334 56.007 56.287 -1.022 0.000 0.941 83 K CB -0.271 31.682 32.500 -0.912 0.000 1.158 83 K HN 0.769 nan 8.250 nan 0.000 0.438 84 E N 0.000 119.876 120.200 -0.541 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.216 56.400 -0.307 0.000 0.976 84 E CB 0.000 29.628 29.700 -0.120 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440