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 43ca_1_F DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGPG LVAPSQSLSI TcTVSGISLS RYNVHWVRQS PGKGLEWLGM DATA SEQUENCE IWGGGSIEYN PALKSRLSIS KDNSKSQIFL KLQTDDSAMY YcVSYGYGGF DATA SEQUENCE SYWGQGTLVT VS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.928 176.000 -0.120 0.000 1.003 1 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 1 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 2 V N 2.103 121.916 119.914 -0.168 0.000 2.427 2 V HA 0.730 4.849 4.120 -0.000 0.000 0.286 2 V C -0.233 175.704 176.094 -0.263 0.000 1.034 2 V CA -0.354 61.742 62.300 -0.340 0.000 0.893 2 V CB 1.466 32.851 31.823 -0.730 0.000 0.982 2 V HN 0.601 nan 8.190 nan 0.000 0.452 3 Q N 3.994 123.642 119.800 -0.254 0.000 2.315 3 Q HA 0.642 4.982 4.340 -0.000 0.000 0.273 3 Q C -1.836 174.061 176.000 -0.170 0.000 1.053 3 Q CA -0.755 54.952 55.803 -0.159 0.000 0.817 3 Q CB 2.887 31.567 28.738 -0.095 0.000 1.326 3 Q HN 0.536 nan 8.270 nan 0.000 0.423 4 L N 2.085 123.238 121.223 -0.117 0.000 2.316 4 L HA 0.517 4.857 4.340 -0.000 0.000 0.280 4 L C -1.165 175.681 176.870 -0.040 0.000 1.006 4 L CA -0.470 54.300 54.840 -0.117 0.000 0.836 4 L CB 1.960 43.939 42.059 -0.134 0.000 1.221 4 L HN 0.387 nan 8.230 nan 0.000 0.418 5 V N 2.824 122.716 119.914 -0.038 0.000 2.376 5 V HA 0.434 4.553 4.120 -0.000 0.000 0.287 5 V C -0.257 175.857 176.094 0.032 0.000 1.015 5 V CA -0.824 61.480 62.300 0.007 0.000 0.834 5 V CB 1.551 33.373 31.823 -0.002 0.000 1.001 5 V HN 0.615 nan 8.190 nan 0.000 0.428 6 E N 2.618 122.863 120.200 0.074 0.000 2.266 6 E HA 0.645 4.995 4.350 -0.000 0.000 0.277 6 E C -0.152 176.498 176.600 0.082 0.000 1.018 6 E CA -0.245 56.228 56.400 0.122 0.000 0.840 6 E CB 1.439 31.254 29.700 0.191 0.000 1.082 6 E HN 0.774 nan 8.360 nan 0.000 0.395 7 S N 0.501 116.250 115.700 0.082 0.000 2.557 7 S HA 0.890 5.359 4.470 -0.000 0.000 0.291 7 S C -0.098 174.516 174.600 0.023 0.000 1.116 7 S CA -0.727 57.500 58.200 0.044 0.000 0.992 7 S CB 1.845 65.070 63.200 0.042 0.000 1.028 7 S HN 0.586 nan 8.310 nan 0.000 0.484 8 G N 1.145 109.939 108.800 -0.009 0.000 2.827 8 G HA2 0.720 4.679 3.960 -0.000 0.000 0.296 8 G HA3 0.720 4.679 3.960 -0.000 0.000 0.296 8 G C -2.118 172.750 174.900 -0.054 0.000 1.362 8 G CA -1.139 43.929 45.100 -0.052 0.000 0.809 8 G HN 0.559 nan 8.290 nan 0.000 0.522 9 P HA 0.157 nan 4.420 nan 0.000 0.231 9 P C 1.350 178.618 177.300 -0.053 0.000 1.168 9 P CA 1.516 64.578 63.100 -0.063 0.000 0.779 9 P CB 0.451 32.103 31.700 -0.080 0.000 0.844 10 G N 1.096 109.862 108.800 -0.058 0.000 2.559 10 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.282 10 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.282 10 G C -0.458 174.418 174.900 -0.041 0.000 1.177 10 G CA -0.024 45.052 45.100 -0.040 0.000 0.960 10 G HN 0.377 nan 8.290 nan 0.000 0.540 11 L N 0.948 122.153 121.223 -0.030 0.000 2.360 11 L HA 0.582 4.922 4.340 -0.000 0.000 0.276 11 L C 0.049 176.898 176.870 -0.034 0.000 1.121 11 L CA -0.353 54.471 54.840 -0.026 0.000 0.845 11 L CB 1.218 43.267 42.059 -0.018 0.000 1.143 11 L HN 0.492 nan 8.230 nan 0.000 0.452 12 V N 3.255 123.147 119.914 -0.037 0.000 2.888 12 V HA 0.559 4.679 4.120 -0.000 0.000 0.309 12 V C -0.101 175.973 176.094 -0.033 0.000 1.114 12 V CA -0.848 61.427 62.300 -0.042 0.000 0.940 12 V CB 2.014 33.798 31.823 -0.064 0.000 1.021 12 V HN 0.821 nan 8.190 nan 0.000 0.426 13 A N 5.829 128.630 122.820 -0.031 0.000 2.388 13 A HA 0.769 5.089 4.320 -0.000 0.000 0.257 13 A C -2.492 175.076 177.584 -0.026 0.000 1.095 13 A CA -1.209 50.813 52.037 -0.024 0.000 0.791 13 A CB 0.091 19.077 19.000 -0.022 0.000 1.029 13 A HN 0.631 nan 8.150 nan 0.000 0.489 14 P HA 0.172 nan 4.420 nan 0.000 0.271 14 P C 0.492 177.778 177.300 -0.023 0.000 1.238 14 P CA 0.707 63.796 63.100 -0.019 0.000 0.794 14 P CB 0.439 32.132 31.700 -0.012 0.000 0.959 15 S N -3.238 112.448 115.700 -0.023 0.000 3.084 15 S HA -0.164 4.305 4.470 -0.000 0.000 0.277 15 S C 0.320 174.901 174.600 -0.032 0.000 1.295 15 S CA 0.891 59.076 58.200 -0.025 0.000 1.170 15 S CB -1.573 61.614 63.200 -0.021 0.000 1.412 15 S HN 0.584 nan 8.310 nan 0.000 0.669 16 Q N 0.504 120.280 119.800 -0.039 0.000 2.195 16 Q HA 0.597 4.936 4.340 -0.000 0.000 0.250 16 Q C -0.216 175.749 176.000 -0.058 0.000 0.988 16 Q CA -0.382 55.393 55.803 -0.047 0.000 0.911 16 Q CB 1.342 30.051 28.738 -0.049 0.000 1.258 16 Q HN 0.303 nan 8.270 nan 0.000 0.475 17 S N 1.257 116.918 115.700 -0.065 0.000 2.429 17 S HA 0.340 4.810 4.470 -0.000 0.000 0.302 17 S C -0.305 174.236 174.600 -0.098 0.000 1.115 17 S CA -0.615 57.538 58.200 -0.078 0.000 1.095 17 S CB 0.474 63.632 63.200 -0.071 0.000 0.987 17 S HN 0.378 nan 8.310 nan 0.000 0.474 18 L N 3.322 124.470 121.223 -0.126 0.000 2.375 18 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 18 L C -0.336 176.430 176.870 -0.172 0.000 1.107 18 L CA 0.584 55.321 54.840 -0.172 0.000 0.806 18 L CB 1.278 43.191 42.059 -0.243 0.000 1.146 18 L HN 0.578 nan 8.230 nan 0.000 0.447 19 S N 5.193 120.789 115.700 -0.173 0.000 2.720 19 S HA 0.618 5.087 4.470 -0.000 0.000 0.278 19 S C -0.799 173.717 174.600 -0.140 0.000 1.172 19 S CA -0.443 57.669 58.200 -0.145 0.000 1.019 19 S CB 0.813 63.960 63.200 -0.090 0.000 1.049 19 S HN 0.508 nan 8.310 nan 0.000 0.483 20 I N 2.036 122.494 120.570 -0.188 0.000 2.603 20 I HA 0.555 4.725 4.170 -0.000 0.000 0.300 20 I C -0.348 175.790 176.117 0.035 0.000 1.017 20 I CA -0.539 60.680 61.300 -0.135 0.000 1.098 20 I CB 2.470 40.298 38.000 -0.286 0.000 1.279 20 I HN 0.405 nan 8.210 nan 0.000 0.437 21 T N 3.424 118.078 114.554 0.167 0.000 2.881 21 T HA 0.185 4.534 4.350 -0.000 0.000 0.291 21 T C -0.951 173.879 174.700 0.216 0.000 0.990 21 T CA -0.316 61.921 62.100 0.228 0.000 0.976 21 T CB 1.185 70.195 68.868 0.235 0.000 0.970 21 T HN 0.641 nan 8.240 nan 0.000 0.438 22 c N 4.605 123.334 118.600 0.214 0.000 2.265 22 c HA 0.621 5.191 4.570 -0.000 0.000 0.332 22 c C 0.522 174.552 174.090 -0.101 0.000 1.248 22 c CA -0.136 56.214 56.329 0.036 0.000 1.727 22 c CB -1.300 41.068 42.510 -0.236 0.000 2.348 22 c HN 0.894 nan 8.230 nan 0.000 0.519 23 T N 6.291 120.805 114.554 -0.067 0.000 2.743 23 T HA 0.476 4.826 4.350 -0.000 0.000 0.292 23 T C -0.109 174.524 174.700 -0.113 0.000 0.972 23 T CA -0.221 61.828 62.100 -0.084 0.000 0.967 23 T CB 0.905 69.751 68.868 -0.036 0.000 0.926 23 T HN 0.604 nan 8.240 nan 0.000 0.459 24 V N 3.228 123.054 119.914 -0.147 0.000 2.732 24 V HA 0.874 4.994 4.120 -0.000 0.000 0.310 24 V C -0.017 175.980 176.094 -0.162 0.000 1.053 24 V CA -0.874 61.318 62.300 -0.181 0.000 0.957 24 V CB 1.881 33.566 31.823 -0.230 0.000 1.018 24 V HN 1.030 nan 8.190 nan 0.000 0.452 25 S N 0.971 116.555 115.700 -0.193 0.000 2.584 25 S HA 0.733 5.203 4.470 -0.000 0.000 0.280 25 S C 0.023 174.485 174.600 -0.230 0.000 1.162 25 S CA 0.247 58.346 58.200 -0.169 0.000 0.951 25 S CB 1.478 64.607 63.200 -0.118 0.000 1.108 25 S HN 2.029 nan 8.310 nan 0.000 0.464 26 G N 2.351 111.015 108.800 -0.226 0.000 2.705 26 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.193 26 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.193 26 G C -0.087 174.636 174.900 -0.294 0.000 1.015 26 G CA 0.038 44.978 45.100 -0.266 0.000 0.743 26 G HN 1.712 nan 8.290 nan 0.000 0.476 27 I N -1.046 119.317 120.570 -0.344 0.000 3.466 27 I HA 0.890 5.060 4.170 -0.000 0.000 0.311 27 I C -0.258 175.746 176.117 -0.188 0.000 1.155 27 I CA -0.705 60.392 61.300 -0.339 0.000 0.959 27 I CB 1.958 39.478 38.000 -0.801 0.000 1.332 27 I HN 0.392 nan 8.210 nan 0.000 0.483 28 S N 1.050 116.707 115.700 -0.072 0.000 2.500 28 S HA 0.526 4.996 4.470 -0.000 0.000 0.301 28 S C 0.458 175.084 174.600 0.044 0.000 1.092 28 S CA -0.887 57.310 58.200 -0.004 0.000 1.030 28 S CB 1.662 64.888 63.200 0.043 0.000 1.031 28 S HN 0.710 nan 8.310 nan 0.000 0.483 29 L N 2.227 123.456 121.223 0.010 0.000 2.450 29 L HA -0.047 4.293 4.340 -0.000 0.000 0.224 29 L C 2.307 179.228 176.870 0.085 0.000 1.149 29 L CA 1.048 55.906 54.840 0.029 0.000 0.816 29 L CB -0.957 41.093 42.059 -0.015 0.000 0.932 29 L HN 0.902 nan 8.230 nan 0.000 0.449 30 S N -1.008 114.749 115.700 0.095 0.000 2.501 30 S HA -0.034 4.436 4.470 -0.000 0.000 0.220 30 S C 1.989 176.670 174.600 0.135 0.000 0.997 30 S CA -0.105 58.158 58.200 0.107 0.000 0.919 30 S CB 0.051 63.301 63.200 0.084 0.000 0.778 30 S HN 0.392 nan 8.310 nan 0.000 0.523 31 R N -0.838 119.767 120.500 0.175 0.000 2.206 31 R HA 0.308 4.648 4.340 -0.000 0.000 0.198 31 R C -0.544 175.861 176.300 0.176 0.000 0.986 31 R CA 0.410 56.630 56.100 0.201 0.000 1.029 31 R CB 0.260 30.727 30.300 0.277 0.000 0.966 31 R HN 0.382 nan 8.270 nan 0.000 0.487 32 Y N -0.327 119.999 120.300 0.044 0.000 2.587 32 Y HA 0.364 4.914 4.550 -0.000 0.000 0.337 32 Y C -0.329 175.579 175.900 0.013 0.000 1.065 32 Y CA -1.268 56.836 58.100 0.006 0.000 1.126 32 Y CB 1.337 39.764 38.460 -0.056 0.000 1.279 32 Y HN -0.143 nan 8.280 nan 0.000 0.489 33 N N 0.455 119.237 118.700 0.137 0.000 2.400 33 N HA 0.496 5.236 4.740 -0.000 0.000 0.288 33 N C -1.511 174.045 175.510 0.077 0.000 1.024 33 N CA -0.390 52.708 53.050 0.081 0.000 0.894 33 N CB 1.899 40.416 38.487 0.050 0.000 1.173 33 N HN 0.244 nan 8.380 nan 0.000 0.487 34 V N 2.951 122.850 119.914 -0.024 0.000 2.417 34 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 34 V C -0.051 175.952 176.094 -0.152 0.000 1.024 34 V CA -0.704 61.516 62.300 -0.134 0.000 0.861 34 V CB 1.077 32.715 31.823 -0.308 0.000 0.985 34 V HN 0.595 nan 8.190 nan 0.000 0.436 35 H N 2.275 121.106 119.070 -0.398 0.000 2.529 35 H HA 0.376 4.931 4.556 -0.000 0.000 0.348 35 H C -1.452 173.571 175.328 -0.508 0.000 1.152 35 H CA -0.663 55.189 56.048 -0.327 0.000 1.202 35 H CB 2.135 31.872 29.762 -0.042 0.000 1.562 35 H HN 0.607 nan 8.280 nan 0.000 0.515 36 W N 2.350 123.537 121.300 -0.189 0.000 2.294 36 W HA 0.435 5.094 4.660 -0.000 0.000 0.314 36 W C -0.822 175.583 176.519 -0.190 0.000 1.044 36 W CA -0.426 56.824 57.345 -0.159 0.000 1.284 36 W CB 1.284 30.654 29.460 -0.150 0.000 1.231 36 W HN 0.152 nan 8.180 nan 0.000 0.419 37 V N 4.351 124.372 119.914 0.179 0.000 2.914 37 V HA 0.643 4.763 4.120 -0.000 0.000 0.314 37 V C -0.283 175.928 176.094 0.196 0.000 1.084 37 V CA -1.360 61.037 62.300 0.161 0.000 0.963 37 V CB 2.226 34.148 31.823 0.165 0.000 1.025 37 V HN 0.545 nan 8.190 nan 0.000 0.432 38 R N 2.516 123.056 120.500 0.067 0.000 2.744 38 R HA 0.806 5.146 4.340 -0.000 0.000 0.279 38 R C -1.199 175.144 176.300 0.071 0.000 0.977 38 R CA -0.833 55.197 56.100 -0.115 0.000 0.906 38 R CB 2.379 32.233 30.300 -0.743 0.000 1.197 38 R HN 0.681 nan 8.270 nan 0.000 0.463 39 Q N 1.650 121.523 119.800 0.122 0.000 2.394 39 Q HA 0.562 4.901 4.340 -0.000 0.000 0.273 39 Q C -1.546 174.501 176.000 0.079 0.000 1.089 39 Q CA -0.730 55.159 55.803 0.143 0.000 0.812 39 Q CB 2.581 31.463 28.738 0.240 0.000 1.353 39 Q HN 0.852 nan 8.270 nan 0.000 0.438 40 S N 2.637 118.376 115.700 0.064 0.000 2.537 40 S HA 0.360 4.830 4.470 -0.000 0.000 0.271 40 S C -2.355 172.271 174.600 0.044 0.000 1.148 40 S CA -0.873 57.358 58.200 0.050 0.000 0.868 40 S CB 1.723 64.949 63.200 0.043 0.000 1.115 40 S HN 0.645 nan 8.310 nan 0.000 0.461 41 P HA -0.022 nan 4.420 nan 0.000 0.217 41 P C 1.348 178.665 177.300 0.028 0.000 1.150 41 P CA 1.410 64.527 63.100 0.029 0.000 0.832 41 P CB -0.205 31.510 31.700 0.024 0.000 0.787 42 G N 0.264 109.082 108.800 0.030 0.000 2.408 42 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.215 42 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.215 42 G C 1.666 176.586 174.900 0.032 0.000 1.156 42 G CA 0.317 45.434 45.100 0.028 0.000 0.793 42 G HN 0.258 nan 8.290 nan 0.000 0.535 43 K N -0.150 120.272 120.400 0.037 0.000 2.323 43 K HA 0.300 4.620 4.320 -0.000 0.000 0.197 43 K C 1.470 178.099 176.600 0.048 0.000 1.043 43 K CA 0.394 56.706 56.287 0.041 0.000 0.997 43 K CB 0.389 32.914 32.500 0.041 0.000 0.807 43 K HN 0.395 nan 8.250 nan 0.000 0.497 44 G N 1.618 110.447 108.800 0.048 0.000 2.553 44 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 44 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 44 G C -0.686 174.260 174.900 0.077 0.000 1.277 44 G CA -0.721 44.412 45.100 0.056 0.000 0.910 44 G HN 0.119 nan 8.290 nan 0.000 0.576 45 L N 1.374 122.655 121.223 0.096 0.000 2.276 45 L HA 0.524 4.864 4.340 -0.000 0.000 0.286 45 L C 0.342 177.303 176.870 0.153 0.000 1.061 45 L CA -0.211 54.715 54.840 0.143 0.000 0.807 45 L CB 1.068 43.228 42.059 0.169 0.000 1.177 45 L HN 0.579 nan 8.230 nan 0.000 0.429 46 E N 2.937 123.232 120.200 0.158 0.000 2.224 46 E HA 0.123 4.473 4.350 -0.000 0.000 0.265 46 E C -1.582 175.152 176.600 0.223 0.000 0.878 46 E CA -0.748 55.753 56.400 0.168 0.000 0.759 46 E CB 2.115 31.873 29.700 0.098 0.000 1.164 46 E HN 0.417 nan 8.360 nan 0.000 0.414 47 W N 5.327 126.678 121.300 0.085 0.000 2.345 47 W HA 0.197 4.857 4.660 -0.000 0.000 0.308 47 W C -0.133 176.447 176.519 0.101 0.000 1.273 47 W CA -0.129 57.273 57.345 0.096 0.000 1.243 47 W CB 0.422 29.931 29.460 0.081 0.000 1.260 47 W HN 0.638 nan 8.180 nan 0.000 0.509 48 L N 5.294 126.290 121.223 -0.378 0.000 2.200 48 L HA 0.454 4.793 4.340 -0.000 0.000 0.200 48 L C 1.394 177.840 176.870 -0.706 0.000 1.072 48 L CA 0.796 55.441 54.840 -0.325 0.000 0.787 48 L CB -0.769 41.224 42.059 -0.110 0.000 0.957 48 L HN 0.608 nan 8.230 nan 0.000 0.459 49 G N -0.518 107.536 108.800 -1.243 0.000 2.428 49 G HA2 0.532 4.492 3.960 -0.000 0.000 0.304 49 G HA3 0.532 4.492 3.960 -0.000 0.000 0.304 49 G C -1.607 172.714 174.900 -0.964 0.000 1.303 49 G CA -0.256 44.072 45.100 -1.286 0.000 0.825 49 G HN 0.003 nan 8.290 nan 0.000 0.484 50 M N -1.171 118.110 119.600 -0.531 0.000 2.643 50 M HA 0.780 5.260 4.480 -0.000 0.000 0.276 50 M C -2.179 173.902 176.300 -0.365 0.000 1.200 50 M CA -0.967 54.050 55.300 -0.472 0.000 0.863 50 M CB 2.369 34.512 32.600 -0.761 0.000 1.711 50 M HN 0.761 nan 8.290 nan 0.000 0.492 51 I N 2.299 122.679 120.570 -0.317 0.000 2.439 51 I HA 0.525 4.695 4.170 -0.000 0.000 0.285 51 I C -1.470 174.567 176.117 -0.133 0.000 1.021 51 I CA -0.344 60.864 61.300 -0.153 0.000 1.091 51 I CB 1.171 39.154 38.000 -0.029 0.000 1.242 51 I HN 0.913 nan 8.210 nan 0.000 0.439 52 W N 5.277 126.570 121.300 -0.011 0.000 2.148 52 W HA 0.256 4.916 4.660 -0.000 0.000 0.347 52 W C 1.726 178.264 176.519 0.032 0.000 1.288 52 W CA 0.344 57.702 57.345 0.021 0.000 1.252 52 W CB 0.485 29.957 29.460 0.021 0.000 1.156 52 W HN 0.680 nan 8.180 nan 0.000 0.580 53 G N 1.150 110.135 108.800 0.308 0.000 2.485 53 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.221 53 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.221 53 G C 1.350 176.357 174.900 0.178 0.000 1.115 53 G CA 0.811 46.031 45.100 0.201 0.000 0.751 53 G HN 0.769 nan 8.290 nan 0.000 0.567 54 G N -0.710 108.216 108.800 0.209 0.000 3.327 54 G HA2 0.411 4.371 3.960 -0.000 0.000 0.240 54 G HA3 0.411 4.371 3.960 -0.000 0.000 0.240 54 G C 1.255 176.232 174.900 0.128 0.000 1.222 54 G CA 0.376 45.554 45.100 0.131 0.000 0.871 54 G HN 1.265 nan 8.290 nan 0.000 0.525 55 G N -0.378 108.518 108.800 0.161 0.000 2.245 55 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 55 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 55 G C 0.782 175.778 174.900 0.160 0.000 0.985 55 G CA 0.594 45.777 45.100 0.139 0.000 0.625 55 G HN 0.987 nan 8.290 nan 0.000 0.536 56 S N 0.093 115.923 115.700 0.216 0.000 2.562 56 S HA 0.587 5.057 4.470 -0.000 0.000 0.281 56 S C 0.359 175.154 174.600 0.325 0.000 1.333 56 S CA -0.199 58.143 58.200 0.237 0.000 1.052 56 S CB 0.212 63.494 63.200 0.135 0.000 0.884 56 S HN 0.472 nan 8.310 nan 0.000 0.506 57 I N 3.792 124.462 120.570 0.166 0.000 2.436 57 I HA 0.415 4.584 4.170 -0.000 0.000 0.289 57 I C -0.070 175.983 176.117 -0.108 0.000 1.010 57 I CA -0.377 60.914 61.300 -0.015 0.000 1.098 57 I CB 1.865 39.799 38.000 -0.110 0.000 1.266 57 I HN 0.613 nan 8.210 nan 0.000 0.434 58 E N 4.834 124.929 120.200 -0.176 0.000 2.227 58 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 58 E C -1.691 174.710 176.600 -0.332 0.000 0.907 58 E CA -0.761 55.597 56.400 -0.070 0.000 0.786 58 E CB 2.457 32.310 29.700 0.255 0.000 1.191 58 E HN 0.315 nan 8.360 nan 0.000 0.411 59 Y N 0.470 120.854 120.300 0.140 0.000 2.536 59 Y HA 0.209 4.759 4.550 -0.000 0.000 0.347 59 Y C 0.253 176.253 175.900 0.167 0.000 1.000 59 Y CA -1.207 56.906 58.100 0.023 0.000 1.051 59 Y CB 1.302 39.781 38.460 0.032 0.000 1.259 59 Y HN 0.408 nan 8.280 nan 0.000 0.468 60 N N 4.627 123.480 118.700 0.254 0.000 2.452 60 N HA 0.037 4.777 4.740 -0.000 0.000 0.266 60 N C -1.753 173.912 175.510 0.258 0.000 1.209 60 N CA -1.290 51.976 53.050 0.359 0.000 0.929 60 N CB 1.178 39.808 38.487 0.238 0.000 1.063 60 N HN 0.360 nan 8.380 nan 0.000 0.472 61 P HA -0.210 nan 4.420 nan 0.000 0.217 61 P C 0.899 178.265 177.300 0.110 0.000 1.151 61 P CA 1.495 64.692 63.100 0.161 0.000 0.849 61 P CB 0.081 31.863 31.700 0.138 0.000 0.787 62 A N -0.298 122.588 122.820 0.109 0.000 1.940 62 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 62 A C 2.211 179.825 177.584 0.051 0.000 1.176 62 A CA 1.563 53.645 52.037 0.075 0.000 0.631 62 A CB -1.326 17.721 19.000 0.080 0.000 0.814 62 A HN 0.242 nan 8.150 nan 0.000 0.446 63 L N -1.665 119.590 121.223 0.052 0.000 2.766 63 L HA 0.183 4.523 4.340 -0.000 0.000 0.242 63 L C 1.881 178.725 176.870 -0.044 0.000 1.136 63 L CA 0.132 54.978 54.840 0.011 0.000 0.933 63 L CB 0.002 42.074 42.059 0.021 0.000 1.241 63 L HN 0.317 nan 8.230 nan 0.000 0.522 64 K N 1.312 121.693 120.400 -0.033 0.000 2.089 64 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 64 K C 2.287 178.742 176.600 -0.241 0.000 1.048 64 K CA 2.154 58.347 56.287 -0.157 0.000 0.926 64 K CB -0.035 32.450 32.500 -0.025 0.000 0.714 64 K HN 0.432 nan 8.250 nan 0.000 0.448 65 S N 0.369 115.995 115.700 -0.123 0.000 2.420 65 S HA -0.179 4.290 4.470 -0.000 0.000 0.237 65 S C 1.669 176.193 174.600 -0.127 0.000 1.023 65 S CA 1.300 59.436 58.200 -0.107 0.000 0.991 65 S CB -0.326 62.841 63.200 -0.056 0.000 0.792 65 S HN 0.427 nan 8.310 nan 0.000 0.488 66 R N -0.042 120.380 120.500 -0.131 0.000 2.308 66 R HA 0.467 4.806 4.340 -0.000 0.000 0.202 66 R C 0.120 176.325 176.300 -0.159 0.000 0.898 66 R CA -0.107 55.923 56.100 -0.118 0.000 1.046 66 R CB 0.058 30.313 30.300 -0.074 0.000 1.026 66 R HN 0.335 nan 8.270 nan 0.000 0.512 67 L N 0.104 121.174 121.223 -0.255 0.000 2.375 67 L HA 0.420 4.759 4.340 -0.000 0.000 0.268 67 L C 0.031 176.668 176.870 -0.388 0.000 1.058 67 L CA -0.656 54.008 54.840 -0.292 0.000 0.803 67 L CB 1.775 43.688 42.059 -0.244 0.000 1.212 67 L HN -0.088 nan 8.230 nan 0.000 0.451 68 S N 1.676 117.308 115.700 -0.113 0.000 2.592 68 S HA 0.655 5.125 4.470 -0.000 0.000 0.275 68 S C -1.168 173.559 174.600 0.212 0.000 1.169 68 S CA -0.491 57.749 58.200 0.067 0.000 0.958 68 S CB 0.790 63.986 63.200 -0.007 0.000 1.095 68 S HN 0.432 nan 8.310 nan 0.000 0.471 69 I N 3.476 124.271 120.570 0.375 0.000 2.689 69 I HA 0.753 4.922 4.170 -0.000 0.000 0.299 69 I C -0.201 176.064 176.117 0.247 0.000 1.059 69 I CA -0.516 60.940 61.300 0.261 0.000 1.055 69 I CB 2.430 40.539 38.000 0.181 0.000 1.243 69 I HN 0.799 nan 8.210 nan 0.000 0.425 70 S N 3.960 119.847 115.700 0.313 0.000 2.643 70 S HA 0.695 5.165 4.470 -0.000 0.000 0.266 70 S C -1.538 173.309 174.600 0.411 0.000 1.130 70 S CA -0.992 57.397 58.200 0.315 0.000 0.817 70 S CB 2.307 65.680 63.200 0.287 0.000 1.107 70 S HN 0.790 nan 8.310 nan 0.000 0.471 71 K N -0.282 120.324 120.400 0.343 0.000 2.548 71 K HA 0.739 5.059 4.320 -0.000 0.000 0.282 71 K C -2.323 174.456 176.600 0.299 0.000 1.006 71 K CA -0.778 55.655 56.287 0.243 0.000 0.892 71 K CB 1.759 34.286 32.500 0.046 0.000 1.499 71 K HN 0.526 nan 8.250 nan 0.000 0.433 72 D N 0.304 120.851 120.400 0.245 0.000 2.358 72 D HA 0.279 4.919 4.640 -0.000 0.000 0.253 72 D C -0.101 176.256 176.300 0.096 0.000 1.288 72 D CA -0.533 53.590 54.000 0.204 0.000 0.950 72 D CB 0.849 41.828 40.800 0.298 0.000 1.197 72 D HN 0.611 nan 8.370 nan 0.000 0.550 73 N N 1.224 119.966 118.700 0.069 0.000 2.149 73 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 73 N C 1.684 177.214 175.510 0.033 0.000 1.019 73 N CA 1.443 54.517 53.050 0.039 0.000 0.857 73 N CB 0.094 38.608 38.487 0.045 0.000 0.997 73 N HN 0.526 nan 8.380 nan 0.000 0.426 74 S N 1.107 116.835 115.700 0.045 0.000 2.348 74 S HA -0.121 4.349 4.470 -0.000 0.000 0.221 74 S C 1.788 176.409 174.600 0.034 0.000 1.033 74 S CA 0.948 59.170 58.200 0.037 0.000 1.010 74 S CB -0.310 62.916 63.200 0.043 0.000 0.891 74 S HN 0.212 nan 8.310 nan 0.000 0.442 75 K N 0.811 121.243 120.400 0.054 0.000 2.487 75 K HA 0.152 4.472 4.320 -0.000 0.000 0.192 75 K C 0.355 176.967 176.600 0.020 0.000 1.027 75 K CA 0.553 56.872 56.287 0.053 0.000 1.054 75 K CB -0.131 32.429 32.500 0.100 0.000 0.824 75 K HN 0.365 nan 8.250 nan 0.000 0.510 76 S N 0.846 116.544 115.700 -0.003 0.000 3.749 76 S HA -0.168 4.302 4.470 -0.000 0.000 0.348 76 S C -0.898 173.638 174.600 -0.106 0.000 1.045 76 S CA 0.697 58.865 58.200 -0.053 0.000 1.051 76 S CB -0.904 62.261 63.200 -0.059 0.000 0.898 76 S HN 0.539 nan 8.310 nan 0.000 0.472 77 Q N -0.333 119.382 119.800 -0.142 0.000 2.397 77 Q HA 0.773 5.112 4.340 -0.000 0.000 0.275 77 Q C -1.005 174.606 176.000 -0.647 0.000 1.090 77 Q CA -0.873 54.715 55.803 -0.358 0.000 0.809 77 Q CB 1.548 30.083 28.738 -0.338 0.000 1.362 77 Q HN 0.415 nan 8.270 nan 0.000 0.431 78 I N 1.232 121.374 120.570 -0.714 0.000 2.569 78 I HA 0.508 4.678 4.170 -0.000 0.000 0.296 78 I C -1.096 174.712 176.117 -0.515 0.000 1.028 78 I CA -0.342 60.654 61.300 -0.506 0.000 1.082 78 I CB 1.224 39.072 38.000 -0.254 0.000 1.264 78 I HN 0.406 nan 8.210 nan 0.000 0.429 79 F N 5.457 125.642 119.950 0.392 0.000 2.551 79 F HA 0.730 5.257 4.527 -0.000 0.000 0.316 79 F C -0.640 175.191 175.800 0.051 0.000 1.089 79 F CA -0.899 57.247 58.000 0.243 0.000 0.915 79 F CB 1.736 40.790 39.000 0.091 0.000 1.186 79 F HN 0.165 nan 8.300 nan 0.000 0.456 80 L N 3.280 124.359 121.223 -0.241 0.000 2.386 80 L HA 0.649 4.989 4.340 -0.000 0.000 0.271 80 L C -1.146 175.530 176.870 -0.324 0.000 0.993 80 L CA -0.509 53.938 54.840 -0.655 0.000 0.819 80 L CB 1.723 42.817 42.059 -1.608 0.000 1.294 80 L HN 0.666 nan 8.230 nan 0.000 0.414 81 K N 5.705 125.977 120.400 -0.214 0.000 2.468 81 K HA 0.741 5.060 4.320 -0.000 0.000 0.252 81 K C -2.229 174.283 176.600 -0.146 0.000 0.932 81 K CA -0.588 55.607 56.287 -0.153 0.000 0.794 81 K CB 1.543 33.989 32.500 -0.090 0.000 1.241 81 K HN 0.756 nan 8.250 nan 0.000 0.428 82 L N 3.188 124.389 121.223 -0.037 0.000 2.592 82 L HA 0.282 4.622 4.340 -0.000 0.000 0.258 82 L C -1.104 175.757 176.870 -0.015 0.000 0.926 82 L CA -0.707 54.115 54.840 -0.030 0.000 0.885 82 L CB 2.644 44.675 42.059 -0.046 0.000 1.380 82 L HN 0.712 nan 8.230 nan 0.000 0.415 83 Q N -0.479 119.320 119.800 -0.002 0.000 2.306 83 Q HA 0.411 4.751 4.340 -0.000 0.000 0.269 83 Q C 0.641 176.648 176.000 0.011 0.000 1.053 83 Q CA -0.568 55.237 55.803 0.004 0.000 0.879 83 Q CB 1.818 30.562 28.738 0.011 0.000 1.344 83 Q HN 0.723 nan 8.270 nan 0.000 0.464 84 T N -3.163 111.399 114.554 0.012 0.000 3.051 84 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 84 T C 0.555 175.272 174.700 0.028 0.000 1.127 84 T CA 1.126 63.236 62.100 0.016 0.000 1.107 84 T CB -0.071 68.804 68.868 0.012 0.000 0.898 84 T HN 0.433 nan 8.240 nan 0.000 0.517 85 D N 1.690 122.109 120.400 0.032 0.000 2.347 85 D HA -0.020 4.620 4.640 -0.000 0.000 0.213 85 D C 1.103 177.439 176.300 0.061 0.000 0.985 85 D CA 0.505 54.529 54.000 0.041 0.000 0.879 85 D CB -0.067 40.754 40.800 0.035 0.000 0.919 85 D HN 0.440 nan 8.370 nan 0.000 0.526 86 D N 0.600 121.042 120.400 0.070 0.000 2.347 86 D HA -0.013 4.627 4.640 -0.000 0.000 0.213 86 D C 0.362 176.770 176.300 0.179 0.000 0.985 86 D CA 0.258 54.332 54.000 0.123 0.000 0.879 86 D CB 0.101 40.960 40.800 0.099 0.000 0.919 86 D HN -0.071 nan 8.370 nan 0.000 0.526 87 S N 0.585 116.354 115.700 0.115 0.000 2.563 87 S HA 0.385 4.855 4.470 -0.000 0.000 0.294 87 S C 0.399 175.098 174.600 0.165 0.000 1.279 87 S CA -0.053 58.220 58.200 0.123 0.000 1.069 87 S CB 0.972 64.212 63.200 0.067 0.000 0.828 87 S HN 0.393 nan 8.310 nan 0.000 0.497 88 A N 2.534 125.495 122.820 0.235 0.000 2.452 88 A HA 0.584 4.904 4.320 -0.000 0.000 0.294 88 A C -1.251 176.458 177.584 0.208 0.000 1.010 88 A CA -0.905 51.230 52.037 0.163 0.000 0.613 88 A CB 0.546 19.560 19.000 0.023 0.000 1.363 88 A HN 0.647 nan 8.150 nan 0.000 0.463 89 M N 1.532 121.171 119.600 0.064 0.000 2.077 89 M HA 0.619 5.099 4.480 -0.000 0.000 0.348 89 M C -1.746 174.479 176.300 -0.125 0.000 1.252 89 M CA -0.222 55.059 55.300 -0.031 0.000 1.096 89 M CB -0.627 31.907 32.600 -0.110 0.000 1.568 89 M HN 0.460 nan 8.290 nan 0.000 0.456 90 Y N 4.955 125.153 120.300 -0.170 0.000 2.310 90 Y HA 0.516 5.066 4.550 -0.000 0.000 0.326 90 Y C -0.975 174.891 175.900 -0.056 0.000 1.151 90 Y CA 0.064 58.155 58.100 -0.016 0.000 1.195 90 Y CB 0.750 39.229 38.460 0.032 0.000 1.210 90 Y HN 0.587 nan 8.280 nan 0.000 0.483 91 Y N 0.386 120.910 120.300 0.373 0.000 2.562 91 Y HA 0.554 5.104 4.550 -0.000 0.000 0.345 91 Y C -0.509 175.437 175.900 0.077 0.000 1.045 91 Y CA -1.588 56.675 58.100 0.272 0.000 1.028 91 Y CB 1.542 40.203 38.460 0.334 0.000 1.297 91 Y HN 0.691 nan 8.280 nan 0.000 0.463 92 c N 0.436 119.007 118.600 -0.049 0.000 2.411 92 c HA 0.986 5.555 4.570 -0.000 0.000 0.330 92 c C -0.735 173.024 174.090 -0.553 0.000 1.224 92 c CA -1.071 54.893 56.329 -0.609 0.000 1.770 92 c CB 0.329 42.243 42.510 -0.992 0.000 2.297 92 c HN 0.552 nan 8.230 nan 0.000 0.507 93 V N 3.341 122.852 119.914 -0.673 0.000 2.638 93 V HA 0.679 4.798 4.120 -0.000 0.000 0.306 93 V C 0.158 175.807 176.094 -0.741 0.000 1.052 93 V CA -0.131 61.656 62.300 -0.855 0.000 0.885 93 V CB 1.871 32.926 31.823 -1.280 0.000 0.999 93 V HN 1.135 nan 8.190 nan 0.000 0.424 94 S N 3.738 119.026 115.700 -0.688 0.000 2.525 94 S HA 0.841 5.311 4.470 -0.000 0.000 0.290 94 S C -1.316 172.838 174.600 -0.744 0.000 1.152 94 S CA -0.619 57.297 58.200 -0.472 0.000 1.072 94 S CB 1.200 64.276 63.200 -0.205 0.000 1.027 94 S HN 0.513 nan 8.310 nan 0.000 0.500 95 Y N 0.403 120.535 120.300 -0.280 0.000 2.354 95 Y HA 0.736 5.285 4.550 -0.000 0.000 0.330 95 Y C 0.591 176.051 175.900 -0.733 0.000 1.011 95 Y CA -0.346 57.314 58.100 -0.733 0.000 1.099 95 Y CB 2.430 40.448 38.460 -0.737 0.000 1.179 95 Y HN 1.272 nan 8.280 nan 0.000 0.442 96 G N 1.135 109.266 108.800 -1.115 0.000 2.387 96 G HA2 0.392 4.352 3.960 -0.000 0.000 0.294 96 G HA3 0.392 4.352 3.960 -0.000 0.000 0.294 96 G C -2.382 171.846 174.900 -1.120 0.000 1.509 96 G CA -0.968 43.373 45.100 -1.265 0.000 0.806 96 G HN 0.276 nan 8.290 nan 0.000 0.546 97 Y N -0.154 119.885 120.300 -0.436 0.000 2.352 97 Y HA 0.543 5.093 4.550 -0.000 0.000 0.326 97 Y C 1.077 176.933 175.900 -0.072 0.000 1.166 97 Y CA 0.541 58.585 58.100 -0.094 0.000 1.182 97 Y CB 2.186 40.663 38.460 0.028 0.000 1.216 97 Y HN 1.576 nan 8.280 nan 0.000 0.474 98 G N 0.526 109.496 108.800 0.283 0.000 2.455 98 G HA2 0.228 4.188 3.960 -0.000 0.000 0.169 98 G HA3 0.228 4.188 3.960 -0.000 0.000 0.169 98 G C 0.184 175.307 174.900 0.372 0.000 1.074 98 G CA 0.002 45.272 45.100 0.283 0.000 0.796 98 G HN 1.295 nan 8.290 nan 0.000 0.489 99 G N -1.024 107.989 108.800 0.353 0.000 3.958 99 G HA2 0.423 4.383 3.960 -0.000 0.000 0.127 99 G HA3 0.423 4.383 3.960 -0.000 0.000 0.127 99 G C 0.862 175.921 174.900 0.266 0.000 1.260 99 G CA 0.817 46.126 45.100 0.348 0.000 1.105 99 G HN 0.868 nan 8.290 nan 0.000 0.431 100 F N 2.278 122.120 119.950 -0.180 0.000 2.602 100 F HA 0.526 5.053 4.527 -0.000 0.000 0.284 100 F C 0.790 176.486 175.800 -0.172 0.000 1.111 100 F CA 0.879 58.771 58.000 -0.180 0.000 1.405 100 F CB 0.773 39.669 39.000 -0.173 0.000 1.121 100 F HN 0.391 nan 8.300 nan 0.000 0.603 101 S N -1.048 114.369 115.700 -0.472 0.000 2.588 101 S HA 0.600 5.070 4.470 -0.000 0.000 0.275 101 S C -1.803 172.350 174.600 -0.744 0.000 1.130 101 S CA -0.384 57.434 58.200 -0.637 0.000 0.855 101 S CB 1.467 64.262 63.200 -0.674 0.000 1.116 101 S HN 0.056 nan 8.310 nan 0.000 0.472 102 Y N 0.942 121.031 120.300 -0.351 0.000 2.329 102 Y HA 0.462 5.012 4.550 -0.000 0.000 0.328 102 Y C -0.816 174.926 175.900 -0.263 0.000 0.992 102 Y CA -0.730 57.228 58.100 -0.236 0.000 1.151 102 Y CB 1.224 39.539 38.460 -0.243 0.000 1.150 102 Y HN 0.768 nan 8.280 nan 0.000 0.450 103 W N 5.045 126.252 121.300 -0.156 0.000 2.342 103 W HA 0.520 5.180 4.660 -0.000 0.000 0.310 103 W C 0.403 176.868 176.519 -0.090 0.000 1.128 103 W CA -0.932 56.296 57.345 -0.195 0.000 1.322 103 W CB 1.163 30.473 29.460 -0.250 0.000 1.251 103 W HN 0.741 nan 8.180 nan 0.000 0.439 104 G N 3.597 112.513 108.800 0.193 0.000 2.771 104 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.242 104 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.242 104 G C 0.648 175.808 174.900 0.433 0.000 1.233 104 G CA -0.133 45.115 45.100 0.247 0.000 0.858 104 G HN 0.685 nan 8.290 nan 0.000 0.591 105 Q N 0.093 120.064 119.800 0.285 0.000 2.079 105 Q HA 0.204 4.543 4.340 -0.000 0.000 0.200 105 Q C 1.347 177.539 176.000 0.319 0.000 0.974 105 Q CA 0.989 56.945 55.803 0.255 0.000 0.840 105 Q CB -0.120 28.697 28.738 0.131 0.000 0.898 105 Q HN 1.136 nan 8.270 nan 0.000 0.430 106 G N -0.023 108.905 108.800 0.213 0.000 2.617 106 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 106 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 106 G C -0.933 173.908 174.900 -0.099 0.000 1.214 106 G CA -0.347 44.622 45.100 -0.218 0.000 0.796 106 G HN 0.032 nan 8.290 nan 0.000 0.654 107 T N 0.951 115.435 114.554 -0.116 0.000 2.965 107 T HA 0.515 4.865 4.350 -0.000 0.000 0.306 107 T C -0.242 174.451 174.700 -0.013 0.000 0.991 107 T CA -0.416 61.670 62.100 -0.024 0.000 1.001 107 T CB 0.855 69.738 68.868 0.024 0.000 0.984 107 T HN 1.488 nan 8.240 nan 0.000 0.446 108 L N 6.537 127.750 121.223 -0.016 0.000 2.416 108 L HA 0.644 4.983 4.340 -0.000 0.000 0.272 108 L C -0.830 176.045 176.870 0.007 0.000 1.161 108 L CA 0.348 55.196 54.840 0.013 0.000 0.845 108 L CB 0.805 42.866 42.059 0.004 0.000 1.119 108 L HN 0.456 nan 8.230 nan 0.000 0.464 109 V N 4.259 124.198 119.914 0.042 0.000 2.483 109 V HA 0.477 4.597 4.120 -0.000 0.000 0.297 109 V C -0.303 175.802 176.094 0.019 0.000 1.027 109 V CA -0.512 61.772 62.300 -0.028 0.000 0.855 109 V CB 1.843 33.560 31.823 -0.177 0.000 0.995 109 V HN 0.861 nan 8.190 nan 0.000 0.424 110 T N 4.259 118.810 114.554 -0.007 0.000 2.864 110 T HA 0.442 4.792 4.350 -0.000 0.000 0.310 110 T C -0.317 174.379 174.700 -0.007 0.000 1.040 110 T CA -0.394 61.709 62.100 0.006 0.000 0.977 110 T CB 1.278 70.148 68.868 0.004 0.000 0.976 110 T HN 0.304 nan 8.240 nan 0.000 0.459 111 V N 4.307 124.222 119.914 0.000 0.000 2.406 111 V HA 0.707 4.827 4.120 -0.000 0.000 0.272 111 V C 0.332 176.425 176.094 -0.002 0.000 1.043 111 V CA -0.336 61.959 62.300 -0.008 0.000 0.915 111 V CB 0.376 32.197 31.823 -0.004 0.000 0.988 111 V HN 1.109 nan 8.190 nan 0.000 0.466 112 S N 0.000 115.696 115.700 -0.007 0.000 2.498 112 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 112 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 112 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517