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 1is7_1_N 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 0.082 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 P HA 0.040 nan 4.420 nan 0.000 0.224 2 P C -0.252 177.036 177.300 -0.020 0.000 1.157 2 P CA 1.136 64.169 63.100 -0.112 0.000 0.799 2 P CB 0.378 31.985 31.700 -0.155 0.000 0.809 3 Y N -0.151 120.318 120.300 0.282 0.000 2.387 3 Y HA 0.502 5.052 4.550 -0.000 0.000 0.330 3 Y C 0.336 176.350 175.900 0.192 0.000 1.133 3 Y CA -1.060 57.204 58.100 0.272 0.000 1.152 3 Y CB 1.396 39.971 38.460 0.191 0.000 1.215 3 Y HN -0.219 nan 8.280 nan 0.000 0.466 4 L N 3.523 124.943 121.223 0.328 0.000 2.445 4 L HA 0.644 4.984 4.340 -0.001 0.000 0.262 4 L C -1.836 175.100 176.870 0.111 0.000 0.974 4 L CA -0.618 54.281 54.840 0.098 0.000 0.822 4 L CB 1.993 43.921 42.059 -0.218 0.000 1.339 4 L HN 0.532 nan 8.230 nan 0.000 0.409 5 L N 5.662 126.932 121.223 0.079 0.000 2.381 5 L HA 0.692 5.032 4.340 -0.001 0.000 0.274 5 L C -0.617 176.314 176.870 0.102 0.000 0.988 5 L CA -0.629 54.273 54.840 0.103 0.000 0.824 5 L CB 1.845 43.957 42.059 0.088 0.000 1.263 5 L HN 0.633 nan 8.230 nan 0.000 0.410 6 I N 0.410 121.077 120.570 0.161 0.000 3.002 6 I HA 0.952 5.121 4.170 -0.001 0.000 0.310 6 I C -0.391 175.907 176.117 0.301 0.000 1.087 6 I CA -0.418 60.986 61.300 0.174 0.000 1.017 6 I CB 2.465 40.521 38.000 0.093 0.000 1.226 6 I HN 0.657 nan 8.210 nan 0.000 0.443 7 S N 1.714 117.579 115.700 0.275 0.000 2.611 7 S HA 0.752 5.222 4.470 -0.001 0.000 0.268 7 S C -0.811 173.952 174.600 0.270 0.000 1.156 7 S CA -0.529 57.858 58.200 0.313 0.000 0.817 7 S CB 1.887 65.187 63.200 0.167 0.000 1.122 7 S HN 1.049 nan 8.310 nan 0.000 0.466 8 T N -0.051 114.663 114.554 0.267 0.000 2.816 8 T HA 0.632 4.981 4.350 -0.001 0.000 0.299 8 T C -1.981 172.792 174.700 0.122 0.000 1.230 8 T CA -0.434 61.782 62.100 0.193 0.000 1.007 8 T CB 1.964 70.974 68.868 0.236 0.000 1.289 8 T HN 0.759 nan 8.240 nan 0.000 0.508 9 Q N 1.241 121.092 119.800 0.085 0.000 2.451 9 Q HA 0.618 4.958 4.340 -0.001 0.000 0.281 9 Q C 0.611 176.636 176.000 0.042 0.000 1.099 9 Q CA -0.840 54.994 55.803 0.050 0.000 0.806 9 Q CB 2.561 31.319 28.738 0.034 0.000 1.419 9 Q HN 0.799 nan 8.270 nan 0.000 0.427 10 I N -1.501 119.085 120.570 0.026 0.000 4.352 10 I HA -0.424 3.746 4.170 -0.001 0.000 0.074 10 I C 0.216 176.350 176.117 0.029 0.000 0.580 10 I CA 1.626 62.939 61.300 0.021 0.000 1.060 10 I CB -0.664 37.346 38.000 0.017 0.000 0.947 10 I HN 0.545 nan 8.210 nan 0.000 0.174 11 R N 0.568 121.094 120.500 0.043 0.000 2.673 11 R HA 0.516 4.856 4.340 -0.001 0.000 0.281 11 R C 0.381 176.729 176.300 0.080 0.000 0.991 11 R CA -0.329 55.801 56.100 0.051 0.000 0.896 11 R CB 1.677 32.001 30.300 0.040 0.000 1.201 11 R HN 0.430 nan 8.270 nan 0.000 0.457 12 M N 0.268 119.926 119.600 0.097 0.000 2.501 12 M HA 0.120 4.600 4.480 -0.001 0.000 0.261 12 M C 0.732 177.095 176.300 0.105 0.000 1.129 12 M CA 1.003 56.392 55.300 0.148 0.000 1.126 12 M CB 0.155 32.873 32.600 0.196 0.000 1.359 12 M HN 0.282 nan 8.290 nan 0.000 0.471 13 E N 1.699 121.941 120.200 0.071 0.000 2.512 13 E HA 0.154 4.504 4.350 -0.001 0.000 0.195 13 E C 0.254 176.877 176.600 0.038 0.000 1.083 13 E CA 0.159 56.588 56.400 0.048 0.000 0.873 13 E CB 0.017 29.740 29.700 0.039 0.000 0.897 13 E HN 0.404 nan 8.360 nan 0.000 0.514 14 V N -0.745 119.196 119.914 0.045 0.000 3.120 14 V HA 0.619 4.739 4.120 -0.001 0.000 0.303 14 V C -0.056 176.066 176.094 0.047 0.000 1.238 14 V CA -0.287 62.035 62.300 0.038 0.000 1.008 14 V CB 1.957 33.799 31.823 0.032 0.000 1.064 14 V HN 0.177 nan 8.190 nan 0.000 0.434 15 G N 3.467 112.294 108.800 0.044 0.000 2.509 15 G HA2 0.626 4.586 3.960 -0.001 0.000 0.269 15 G HA3 0.626 4.586 3.960 -0.001 0.000 0.269 15 G C -2.382 172.549 174.900 0.052 0.000 1.416 15 G CA -0.864 44.270 45.100 0.057 0.000 1.052 15 G HN 0.736 nan 8.290 nan 0.000 0.542 16 P HA 0.255 nan 4.420 nan 0.000 0.272 16 P C -0.755 176.608 177.300 0.105 0.000 1.240 16 P CA 0.100 63.258 63.100 0.097 0.000 0.791 16 P CB 0.911 32.658 31.700 0.079 0.000 0.978 17 T N 2.156 116.789 114.554 0.133 0.000 2.812 17 T HA 0.381 4.730 4.350 -0.001 0.000 0.282 17 T C 0.168 174.964 174.700 0.160 0.000 0.990 17 T CA -0.497 61.675 62.100 0.121 0.000 0.960 17 T CB 0.603 69.508 68.868 0.062 0.000 0.948 17 T HN 0.234 nan 8.240 nan 0.000 0.438 18 M N 3.782 123.479 119.600 0.163 0.000 2.162 18 M HA 0.222 4.702 4.480 -0.001 0.000 0.356 18 M C 1.177 177.568 176.300 0.151 0.000 1.303 18 M CA -0.288 55.123 55.300 0.185 0.000 1.116 18 M CB 0.797 33.499 32.600 0.169 0.000 1.632 18 M HN 0.575 nan 8.290 nan 0.000 0.469 19 V N 0.234 120.240 119.914 0.153 0.000 3.556 19 V HA 0.671 4.790 4.120 -0.001 0.000 0.287 19 V C 0.496 176.642 176.094 0.086 0.000 1.422 19 V CA 0.379 62.727 62.300 0.081 0.000 1.038 19 V CB 0.286 32.122 31.823 0.022 0.000 0.850 19 V HN 0.899 nan 8.190 nan 0.000 0.437 20 G N 0.466 109.383 108.800 0.195 0.000 2.547 20 G HA2 0.496 4.456 3.960 -0.001 0.000 0.291 20 G HA3 0.496 4.456 3.960 -0.001 0.000 0.291 20 G C -1.962 173.146 174.900 0.348 0.000 1.471 20 G CA -0.005 45.230 45.100 0.224 0.000 0.798 20 G HN 0.299 nan 8.290 nan 0.000 0.504 21 D N -0.965 119.614 120.400 0.297 0.000 2.569 21 D HA 0.270 4.909 4.640 -0.001 0.000 0.266 21 D C 0.859 177.331 176.300 0.287 0.000 1.164 21 D CA -0.551 53.604 54.000 0.259 0.000 1.071 21 D CB 2.034 42.926 40.800 0.154 0.000 1.183 21 D HN 0.493 nan 8.370 nan 0.000 0.613 22 E N -0.961 119.306 120.200 0.112 0.000 2.160 22 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 22 E C 0.673 177.226 176.600 -0.078 0.000 0.991 22 E CA 1.094 57.472 56.400 -0.036 0.000 0.810 22 E CB 0.020 29.596 29.700 -0.205 0.000 0.742 22 E HN 0.365 nan 8.360 nan 0.000 0.466 23 H N -0.005 119.167 119.070 0.171 0.000 2.568 23 H HA 0.279 4.835 4.556 -0.001 0.000 0.302 23 H C -0.185 175.205 175.328 0.104 0.000 1.065 23 H CA -0.106 56.014 56.048 0.120 0.000 1.140 23 H CB 0.189 30.006 29.762 0.091 0.000 1.474 23 H HN -0.056 nan 8.280 nan 0.000 0.545 24 S N 0.923 116.736 115.700 0.189 0.000 2.617 24 S HA -0.014 4.456 4.470 -0.001 0.000 0.269 24 S C 0.463 175.056 174.600 -0.011 0.000 1.292 24 S CA -0.699 57.540 58.200 0.066 0.000 1.010 24 S CB 1.528 64.712 63.200 -0.028 0.000 0.944 24 S HN 0.378 nan 8.310 nan 0.000 0.536 25 D N 1.764 122.145 120.400 -0.032 0.000 2.412 25 D HA 0.067 4.707 4.640 -0.001 0.000 0.257 25 D C -1.719 174.508 176.300 -0.121 0.000 1.217 25 D CA -1.486 52.492 54.000 -0.037 0.000 0.897 25 D CB 0.974 41.773 40.800 -0.001 0.000 1.132 25 D HN 0.080 nan 8.370 nan 0.000 0.493 26 P HA -0.122 nan 4.420 nan 0.000 0.218 26 P C 0.879 178.117 177.300 -0.102 0.000 1.148 26 P CA 1.080 64.114 63.100 -0.110 0.000 0.822 26 P CB 0.339 32.024 31.700 -0.025 0.000 0.784 27 E N -0.759 119.403 120.200 -0.063 0.000 2.028 27 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 27 E C 1.907 178.471 176.600 -0.059 0.000 0.988 27 E CA 0.753 57.126 56.400 -0.046 0.000 0.799 27 E CB -0.827 28.860 29.700 -0.022 0.000 0.755 27 E HN 0.109 nan 8.360 nan 0.000 0.447 28 L N 1.043 122.231 121.223 -0.059 0.000 2.042 28 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 28 L C 2.162 178.958 176.870 -0.122 0.000 1.076 28 L CA 1.681 56.487 54.840 -0.057 0.000 0.749 28 L CB -0.339 41.703 42.059 -0.028 0.000 0.893 28 L HN 0.126 nan 8.230 nan 0.000 0.432 29 M N -0.989 118.481 119.600 -0.217 0.000 2.117 29 M HA -0.249 4.230 4.480 -0.001 0.000 0.262 29 M C 2.314 178.516 176.300 -0.165 0.000 1.065 29 M CA 1.742 56.862 55.300 -0.301 0.000 1.114 29 M CB -1.347 30.840 32.600 -0.687 0.000 1.361 29 M HN 0.501 nan 8.290 nan 0.000 0.408 30 Q N 0.214 119.942 119.800 -0.121 0.000 2.084 30 Q HA -0.200 4.140 4.340 -0.001 0.000 0.202 30 Q C 1.997 177.966 176.000 -0.053 0.000 0.978 30 Q CA 1.436 57.200 55.803 -0.064 0.000 0.844 30 Q CB 0.043 28.755 28.738 -0.044 0.000 0.898 30 Q HN 0.583 nan 8.270 nan 0.000 0.426 31 Q N -0.099 119.669 119.800 -0.052 0.000 2.181 31 Q HA -0.140 4.200 4.340 -0.001 0.000 0.205 31 Q C 1.942 177.917 176.000 -0.041 0.000 0.980 31 Q CA 1.112 56.893 55.803 -0.036 0.000 0.862 31 Q CB 0.019 28.743 28.738 -0.024 0.000 0.905 31 Q HN 0.423 nan 8.270 nan 0.000 0.429 32 L N -0.956 120.232 121.223 -0.058 0.000 2.554 32 L HA 0.105 4.445 4.340 -0.001 0.000 0.226 32 L C 1.077 177.916 176.870 -0.052 0.000 1.137 32 L CA 0.371 55.177 54.840 -0.057 0.000 0.863 32 L CB -0.087 41.928 42.059 -0.074 0.000 0.985 32 L HN 0.404 nan 8.230 nan 0.000 0.451 33 G N 0.694 109.463 108.800 -0.052 0.000 2.176 33 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.252 33 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.252 33 G C 0.300 175.159 174.900 -0.070 0.000 1.024 33 G CA 0.101 45.172 45.100 -0.050 0.000 0.755 33 G HN 0.486 nan 8.290 nan 0.000 0.507 34 A N -0.002 122.778 122.820 -0.067 0.000 2.409 34 A HA 0.768 5.087 4.320 -0.001 0.000 0.262 34 A C 0.866 178.412 177.584 -0.063 0.000 1.113 34 A CA 0.763 52.757 52.037 -0.072 0.000 0.790 34 A CB 0.591 19.591 19.000 0.001 0.000 1.046 34 A HN 0.972 nan 8.150 nan 0.000 0.496 35 S N 0.957 116.463 115.700 -0.324 0.000 2.693 35 S HA 0.515 4.985 4.470 -0.001 0.000 0.276 35 S C 0.106 174.567 174.600 -0.231 0.000 1.192 35 S CA -0.615 57.379 58.200 -0.343 0.000 0.994 35 S CB 1.107 63.921 63.200 -0.643 0.000 1.012 35 S HN 0.734 nan 8.310 nan 0.000 0.550 36 K N 0.754 121.071 120.400 -0.138 0.000 2.385 36 K HA 0.649 4.968 4.320 -0.001 0.000 0.248 36 K C -0.832 175.774 176.600 0.009 0.000 0.955 36 K CA -0.826 55.325 56.287 -0.227 0.000 0.816 36 K CB 1.184 33.425 32.500 -0.431 0.000 1.250 36 K HN 0.845 nan 8.250 nan 0.000 0.434 37 R N 1.362 121.897 120.500 0.058 0.000 2.741 37 R HA 0.352 4.691 4.340 -0.001 0.000 0.276 37 R C -1.853 174.396 176.300 -0.085 0.000 1.028 37 R CA -1.134 55.008 56.100 0.070 0.000 0.865 37 R CB 1.142 31.505 30.300 0.105 0.000 1.268 37 R HN 0.573 nan 8.270 nan 0.000 0.475 38 R N 2.164 122.503 120.500 -0.268 0.000 2.467 38 R HA 0.318 4.658 4.340 -0.001 0.000 0.299 38 R C -1.126 174.934 176.300 -0.401 0.000 1.120 38 R CA -0.610 55.152 56.100 -0.564 0.000 0.940 38 R CB 1.943 31.634 30.300 -1.015 0.000 1.161 38 R HN 0.460 nan 8.270 nan 0.000 0.506 39 V N 5.400 125.080 119.914 -0.390 0.000 2.673 39 V HA -0.017 4.102 4.120 -0.001 0.000 0.303 39 V C 1.260 177.192 176.094 -0.270 0.000 1.046 39 V CA -0.021 62.108 62.300 -0.284 0.000 1.126 39 V CB 0.804 32.473 31.823 -0.256 0.000 0.934 39 V HN 0.748 nan 8.190 nan 0.000 0.487 40 L N 4.548 125.659 121.223 -0.186 0.000 2.593 40 L HA 0.181 4.521 4.340 -0.001 0.000 0.287 40 L C 1.447 178.229 176.870 -0.146 0.000 1.243 40 L CA 1.529 56.279 54.840 -0.150 0.000 0.890 40 L CB 0.066 42.063 42.059 -0.103 0.000 1.134 40 L HN 1.063 nan 8.230 nan 0.000 0.502 41 G N 2.889 111.610 108.800 -0.131 0.000 2.284 41 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.247 41 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.247 41 G C 0.341 175.170 174.900 -0.118 0.000 1.012 41 G CA 0.294 45.333 45.100 -0.101 0.000 0.618 41 G HN 0.697 nan 8.290 nan 0.000 0.521 42 N N 0.901 119.469 118.700 -0.221 0.000 2.524 42 N HA 0.399 5.139 4.740 -0.001 0.000 0.283 42 N C 0.442 175.781 175.510 -0.286 0.000 1.142 42 N CA 0.183 53.053 53.050 -0.302 0.000 0.984 42 N CB 0.292 38.322 38.487 -0.761 0.000 1.155 42 N HN 0.637 nan 8.380 nan 0.000 0.467 43 N N 1.622 120.292 118.700 -0.050 0.000 2.558 43 N HA 0.165 4.905 4.740 -0.001 0.000 0.281 43 N C -1.264 174.340 175.510 0.155 0.000 1.219 43 N CA -0.466 52.601 53.050 0.028 0.000 0.942 43 N CB -0.146 38.406 38.487 0.108 0.000 1.241 43 N HN 0.369 nan 8.380 nan 0.000 0.511 44 F N -3.359 116.511 119.950 -0.134 0.000 2.725 44 F HA 0.458 4.984 4.527 -0.001 0.000 0.309 44 F C -1.835 173.852 175.800 -0.187 0.000 1.132 44 F CA -1.706 56.246 58.000 -0.080 0.000 0.957 44 F CB 0.601 39.591 39.000 -0.017 0.000 1.286 44 F HN -0.256 nan 8.300 nan 0.000 0.440 45 Y N 1.144 121.469 120.300 0.041 0.000 2.376 45 Y HA 0.565 5.115 4.550 -0.001 0.000 0.325 45 Y C 0.050 175.974 175.900 0.040 0.000 1.199 45 Y CA -0.549 57.503 58.100 -0.080 0.000 1.206 45 Y CB 1.495 39.869 38.460 -0.143 0.000 1.229 45 Y HN 0.699 nan 8.280 nan 0.000 0.480 46 E N 0.854 121.114 120.200 0.098 0.000 2.314 46 E HA 0.381 4.730 4.350 -0.001 0.000 0.272 46 E C -2.163 174.470 176.600 0.055 0.000 0.884 46 E CA -0.986 55.506 56.400 0.154 0.000 0.753 46 E CB 1.627 31.458 29.700 0.218 0.000 1.213 46 E HN 0.575 nan 8.360 nan 0.000 0.432 47 Y N 1.915 122.327 120.300 0.188 0.000 2.335 47 Y HA 0.316 4.865 4.550 -0.001 0.000 0.339 47 Y C -0.488 175.514 175.900 0.170 0.000 0.987 47 Y CA -0.507 57.666 58.100 0.123 0.000 1.140 47 Y CB 1.041 39.531 38.460 0.049 0.000 1.173 47 Y HN 0.530 nan 8.280 nan 0.000 0.486 48 Y N 0.394 120.795 120.300 0.169 0.000 2.633 48 Y HA 0.918 5.468 4.550 -0.001 0.000 0.339 48 Y C -1.737 174.215 175.900 0.088 0.000 1.045 48 Y CA -1.598 56.567 58.100 0.109 0.000 1.098 48 Y CB 1.131 39.633 38.460 0.069 0.000 1.296 48 Y HN 0.269 nan 8.280 nan 0.000 0.494 49 V N 1.226 121.258 119.914 0.197 0.000 2.971 49 V HA 0.216 4.335 4.120 -0.001 0.000 0.309 49 V C -0.616 175.580 176.094 0.170 0.000 1.130 49 V CA -0.946 61.397 62.300 0.072 0.000 0.964 49 V CB 2.234 34.072 31.823 0.024 0.000 1.029 49 V HN 0.897 nan 8.190 nan 0.000 0.427 50 N N 1.352 120.124 118.700 0.121 0.000 2.461 50 N HA 0.052 4.791 4.740 -0.001 0.000 0.188 50 N C 0.116 175.665 175.510 0.064 0.000 1.134 50 N CA 0.265 53.385 53.050 0.117 0.000 0.878 50 N CB 0.073 38.619 38.487 0.098 0.000 0.972 50 N HN 0.632 nan 8.380 nan 0.000 0.456 51 D N 0.596 121.020 120.400 0.040 0.000 2.344 51 D HA 0.181 4.821 4.640 -0.001 0.000 0.244 51 D C -2.301 174.003 176.300 0.006 0.000 1.134 51 D CA -1.275 52.733 54.000 0.012 0.000 0.930 51 D CB 0.529 41.322 40.800 -0.011 0.000 1.175 51 D HN -0.008 nan 8.370 nan 0.000 0.437 52 P HA 0.084 nan 4.420 nan 0.000 0.275 52 P C -1.685 175.572 177.300 -0.072 0.000 1.228 52 P CA -1.006 62.085 63.100 -0.014 0.000 0.786 52 P CB 0.367 32.060 31.700 -0.011 0.000 0.927 53 P HA -0.210 nan 4.420 nan 0.000 0.217 53 P C 1.471 178.536 177.300 -0.392 0.000 1.148 53 P CA 1.603 64.516 63.100 -0.312 0.000 0.828 53 P CB 0.168 31.582 31.700 -0.476 0.000 0.783 54 R N -0.451 119.897 120.500 -0.254 0.000 2.081 54 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 54 R C 2.316 178.522 176.300 -0.157 0.000 1.131 54 R CA 1.238 57.216 56.100 -0.203 0.000 0.960 54 R CB -0.454 29.791 30.300 -0.092 0.000 0.856 54 R HN 0.095 nan 8.270 nan 0.000 0.436 55 I N 0.496 120.997 120.570 -0.116 0.000 2.179 55 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 55 I C 2.354 178.409 176.117 -0.103 0.000 1.088 55 I CA 1.078 62.327 61.300 -0.084 0.000 1.357 55 I CB -0.941 37.026 38.000 -0.055 0.000 1.051 55 I HN 0.027 nan 8.210 nan 0.000 0.409 56 V N 0.925 120.760 119.914 -0.133 0.000 2.594 56 V HA -0.228 3.892 4.120 -0.001 0.000 0.253 56 V C 2.535 178.528 176.094 -0.167 0.000 1.069 56 V CA 1.211 63.428 62.300 -0.138 0.000 1.082 56 V CB -0.514 31.222 31.823 -0.145 0.000 0.680 56 V HN 0.341 nan 8.190 nan 0.000 0.469 57 L N -0.515 120.573 121.223 -0.225 0.000 2.109 57 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 57 L C 2.335 179.140 176.870 -0.109 0.000 1.086 57 L CA 1.256 55.968 54.840 -0.213 0.000 0.760 57 L CB -0.559 41.313 42.059 -0.310 0.000 0.910 57 L HN 0.329 nan 8.230 nan 0.000 0.437 58 D N 0.332 120.678 120.400 -0.091 0.000 2.097 58 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 58 D C 2.161 178.443 176.300 -0.030 0.000 0.984 58 D CA 1.132 55.103 54.000 -0.048 0.000 0.826 58 D CB -0.019 40.755 40.800 -0.043 0.000 0.973 58 D HN 0.225 nan 8.370 nan 0.000 0.460 59 K N 0.118 120.494 120.400 -0.040 0.000 2.063 59 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 59 K C 1.993 178.594 176.600 0.002 0.000 1.048 59 K CA 0.545 56.819 56.287 -0.023 0.000 0.928 59 K CB -0.124 32.354 32.500 -0.037 0.000 0.713 59 K HN 0.035 nan 8.250 nan 0.000 0.442 60 L N 1.509 122.723 121.223 -0.014 0.000 2.191 60 L HA -0.151 4.189 4.340 -0.001 0.000 0.212 60 L C 2.298 179.264 176.870 0.161 0.000 1.103 60 L CA 1.611 56.477 54.840 0.042 0.000 0.769 60 L CB -0.592 41.419 42.059 -0.081 0.000 0.908 60 L HN 0.237 nan 8.230 nan 0.000 0.438 61 E N -1.430 118.817 120.200 0.078 0.000 2.107 61 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 61 E C 2.322 178.954 176.600 0.053 0.000 0.982 61 E CA 1.341 57.785 56.400 0.074 0.000 0.809 61 E CB -0.071 29.648 29.700 0.033 0.000 0.756 61 E HN 0.511 nan 8.360 nan 0.000 0.459 62 C N 0.758 120.081 119.300 0.039 0.000 2.411 62 C HA -0.032 4.428 4.460 -0.001 0.000 0.279 62 C C 2.220 177.225 174.990 0.026 0.000 1.288 62 C CA 0.632 59.662 59.018 0.021 0.000 1.764 62 C CB -1.043 26.704 27.740 0.012 0.000 1.974 62 C HN 0.321 nan 8.230 nan 0.000 0.498 63 R N 0.320 120.866 120.500 0.077 0.000 2.335 63 R HA 0.275 4.614 4.340 -0.001 0.000 0.223 63 R C 1.472 177.744 176.300 -0.046 0.000 0.940 63 R CA 0.672 56.817 56.100 0.074 0.000 1.086 63 R CB -0.496 29.925 30.300 0.203 0.000 1.073 63 R HN 0.546 nan 8.270 nan 0.000 0.504 64 G N -0.859 107.906 108.800 -0.058 0.000 2.141 64 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.231 64 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.231 64 G C -0.108 174.611 174.900 -0.302 0.000 0.984 64 G CA -0.436 44.542 45.100 -0.203 0.000 0.660 64 G HN 0.227 nan 8.290 nan 0.000 0.525 65 F N 0.206 120.121 119.950 -0.058 0.000 2.399 65 F HA 0.786 5.313 4.527 -0.001 0.000 0.328 65 F C 0.863 176.653 175.800 -0.017 0.000 1.084 65 F CA -0.721 57.249 58.000 -0.050 0.000 1.053 65 F CB 1.379 40.361 39.000 -0.029 0.000 1.209 65 F HN 0.099 nan 8.300 nan 0.000 0.502 66 R N 1.043 121.667 120.500 0.207 0.000 2.686 66 R HA 0.627 4.967 4.340 -0.001 0.000 0.283 66 R C -1.772 174.644 176.300 0.194 0.000 0.978 66 R CA -0.795 55.398 56.100 0.154 0.000 0.897 66 R CB 1.923 32.286 30.300 0.106 0.000 1.192 66 R HN 0.524 nan 8.270 nan 0.000 0.457 67 V N 6.300 126.314 119.914 0.168 0.000 2.479 67 V HA 0.026 4.146 4.120 -0.001 0.000 0.281 67 V C 1.239 177.449 176.094 0.194 0.000 1.031 67 V CA 0.414 62.837 62.300 0.204 0.000 1.038 67 V CB 1.050 33.004 31.823 0.218 0.000 0.981 67 V HN 0.797 nan 8.190 nan 0.000 0.478 68 L N 3.427 124.777 121.223 0.211 0.000 2.316 68 L HA 0.247 4.587 4.340 -0.001 0.000 0.207 68 L C 0.986 177.932 176.870 0.126 0.000 1.070 68 L CA 0.771 55.713 54.840 0.170 0.000 0.820 68 L CB 0.481 42.660 42.059 0.200 0.000 0.992 68 L HN 0.684 nan 8.230 nan 0.000 0.466 69 S N -0.569 115.209 115.700 0.130 0.000 2.547 69 S HA 0.540 5.010 4.470 -0.001 0.000 0.270 69 S C -1.303 173.314 174.600 0.029 0.000 1.150 69 S CA -0.582 57.657 58.200 0.065 0.000 0.850 69 S CB 1.856 65.073 63.200 0.028 0.000 1.118 69 S HN 0.080 nan 8.310 nan 0.000 0.461 70 M N 3.475 123.033 119.600 -0.070 0.000 2.327 70 M HA 0.606 5.086 4.480 -0.001 0.000 0.298 70 M C -1.344 174.798 176.300 -0.263 0.000 1.065 70 M CA -0.086 55.039 55.300 -0.291 0.000 0.916 70 M CB 1.962 34.338 32.600 -0.372 0.000 1.630 70 M HN 0.716 nan 8.290 nan 0.000 0.442 71 T N 2.460 116.823 114.554 -0.319 0.000 2.868 71 T HA 0.778 5.128 4.350 -0.001 0.000 0.306 71 T C -0.844 173.715 174.700 -0.236 0.000 1.224 71 T CA -0.375 61.593 62.100 -0.219 0.000 1.012 71 T CB 1.814 70.599 68.868 -0.137 0.000 1.221 71 T HN 0.892 nan 8.240 nan 0.000 0.499 72 G N 0.551 109.251 108.800 -0.166 0.000 2.400 72 G HA2 0.673 4.632 3.960 -0.001 0.000 0.333 72 G HA3 0.673 4.632 3.960 -0.001 0.000 0.333 72 G C -1.263 173.580 174.900 -0.095 0.000 1.143 72 G CA -0.544 44.473 45.100 -0.138 0.000 0.914 72 G HN 0.958 nan 8.290 nan 0.000 0.480 73 V N 2.097 121.965 119.914 -0.077 0.000 2.697 73 V HA 0.655 4.774 4.120 -0.001 0.000 0.296 73 V C 0.682 176.752 176.094 -0.040 0.000 1.140 73 V CA 1.211 63.479 62.300 -0.055 0.000 0.921 73 V CB 0.916 32.707 31.823 -0.053 0.000 1.036 73 V HN 2.418 nan 8.190 nan 0.000 0.438 74 G N 6.201 114.982 108.800 -0.032 0.000 2.561 74 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.289 74 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.289 74 G C 0.283 175.170 174.900 -0.023 0.000 1.169 74 G CA 0.688 45.774 45.100 -0.023 0.000 0.980 74 G HN 0.997 nan 8.290 nan 0.000 0.550 75 Q N 1.353 121.143 119.800 -0.016 0.000 2.189 75 Q HA 0.295 4.635 4.340 -0.001 0.000 0.221 75 Q C 0.155 176.149 176.000 -0.010 0.000 0.848 75 Q CA 0.477 56.273 55.803 -0.012 0.000 1.007 75 Q CB 0.668 29.404 28.738 -0.004 0.000 1.116 75 Q HN 0.505 nan 8.270 nan 0.000 0.481 76 T N 1.180 115.722 114.554 -0.021 0.000 2.779 76 T HA 0.394 4.744 4.350 -0.001 0.000 0.280 76 T C -0.705 173.956 174.700 -0.066 0.000 0.987 76 T CA -0.469 61.619 62.100 -0.019 0.000 0.966 76 T CB 1.319 70.182 68.868 -0.008 0.000 0.933 76 T HN 0.012 nan 8.240 nan 0.000 0.442 77 L N 5.255 126.431 121.223 -0.078 0.000 2.282 77 L HA 0.666 5.006 4.340 -0.001 0.000 0.288 77 L C -0.906 175.791 176.870 -0.289 0.000 1.033 77 L CA -0.414 54.276 54.840 -0.250 0.000 0.807 77 L CB 1.017 42.921 42.059 -0.258 0.000 1.209 77 L HN 0.435 nan 8.230 nan 0.000 0.423 78 V N 4.746 124.418 119.914 -0.404 0.000 2.540 78 V HA 0.480 4.600 4.120 -0.001 0.000 0.302 78 V C -0.837 175.055 176.094 -0.336 0.000 1.035 78 V CA -0.756 61.413 62.300 -0.218 0.000 0.873 78 V CB 1.969 33.736 31.823 -0.094 0.000 0.992 78 V HN 0.660 nan 8.190 nan 0.000 0.428 79 W N 2.673 123.984 121.300 0.019 0.000 2.529 79 W HA 0.474 5.134 4.660 -0.000 0.000 0.321 79 W C -0.401 176.140 176.519 0.036 0.000 1.047 79 W CA -0.702 56.659 57.345 0.027 0.000 1.216 79 W CB 1.935 31.410 29.460 0.025 0.000 1.357 79 W HN 0.585 nan 8.180 nan 0.000 0.489 80 C N 6.335 125.782 119.300 0.245 0.000 2.251 80 C HA 0.689 5.148 4.460 -0.001 0.000 0.323 80 C C -0.346 174.807 174.990 0.271 0.000 1.241 80 C CA -0.294 58.847 59.018 0.204 0.000 1.601 80 C CB -1.326 26.486 27.740 0.119 0.000 2.251 80 C HN 0.482 nan 8.230 nan 0.000 0.488 81 L N 5.454 126.847 121.223 0.283 0.000 2.334 81 L HA 0.588 4.928 4.340 -0.001 0.000 0.273 81 L C -0.115 177.029 176.870 0.455 0.000 1.013 81 L CA -0.197 54.831 54.840 0.313 0.000 0.816 81 L CB 1.306 43.478 42.059 0.188 0.000 1.278 81 L HN 0.704 nan 8.230 nan 0.000 0.431 82 H N 1.217 120.453 119.070 0.277 0.000 2.600 82 H HA 0.441 4.997 4.556 -0.001 0.000 0.357 82 H C -0.184 175.175 175.328 0.051 0.000 1.106 82 H CA -0.630 55.468 56.048 0.082 0.000 1.193 82 H CB 1.702 31.433 29.762 -0.052 0.000 1.594 82 H HN 0.606 nan 8.280 nan 0.000 0.526 83 K N 2.432 122.462 120.400 -0.617 0.000 3.134 83 K HA 0.275 4.595 4.320 -0.001 0.000 0.164 83 K C -0.459 175.686 176.600 -0.759 0.000 1.133 83 K CA 0.209 56.023 56.287 -0.788 0.000 1.402 83 K CB 0.313 32.219 32.500 -0.990 0.000 1.945 83 K HN 0.624 nan 8.250 nan 0.000 0.482 84 E N 0.000 119.815 120.200 -0.641 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 84 E CA 0.000 56.160 56.400 -0.400 0.000 0.976 84 E CB 0.000 29.537 29.700 -0.272 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440