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 3ln4_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.142 176.117 0.042 0.000 1.063 1 I CA 0.000 61.309 61.300 0.015 0.000 1.566 1 I CB 0.000 38.004 38.000 0.006 0.000 1.214 2 Q N 1.425 121.276 119.800 0.085 0.000 2.416 2 Q HA 0.803 5.158 4.340 0.025 0.000 0.279 2 Q C -0.772 175.333 176.000 0.176 0.000 1.101 2 Q CA -0.878 55.024 55.803 0.165 0.000 0.830 2 Q CB 2.810 31.658 28.738 0.184 0.000 1.402 2 Q HN 0.166 nan 8.270 nan 0.000 0.445 3 R N 0.269 120.923 120.500 0.257 0.000 2.561 3 R HA 0.405 4.760 4.340 0.025 0.000 0.297 3 R C -0.829 175.581 176.300 0.183 0.000 0.969 3 R CA -0.493 55.726 56.100 0.198 0.000 0.879 3 R CB 2.213 32.623 30.300 0.184 0.000 1.178 3 R HN 0.446 nan 8.270 nan 0.000 0.445 4 T N 3.714 118.334 114.554 0.111 0.000 2.910 4 T HA 0.317 4.682 4.350 0.025 0.000 0.293 4 T C -2.202 172.492 174.700 -0.011 0.000 1.015 4 T CA -1.793 60.325 62.100 0.030 0.000 1.094 4 T CB 0.787 69.692 68.868 0.062 0.000 0.968 4 T HN 0.310 nan 8.240 nan 0.000 0.521 5 P HA 0.247 nan 4.420 nan 0.000 0.275 5 P C -0.779 176.528 177.300 0.011 0.000 1.227 5 P CA -0.355 62.732 63.100 -0.022 0.000 0.781 5 P CB 0.568 32.123 31.700 -0.242 0.000 0.906 6 K N 2.598 123.031 120.400 0.055 0.000 2.185 6 K HA 0.509 4.844 4.320 0.025 0.000 0.271 6 K C 0.029 176.648 176.600 0.032 0.000 1.013 6 K CA -0.413 55.900 56.287 0.042 0.000 0.943 6 K CB 0.527 33.056 32.500 0.049 0.000 0.998 6 K HN 0.443 nan 8.250 nan 0.000 0.468 7 I N 2.184 122.787 120.570 0.055 0.000 2.534 7 I HA 0.184 4.368 4.170 0.025 0.000 0.288 7 I C -0.726 175.482 176.117 0.151 0.000 1.077 7 I CA -0.677 60.672 61.300 0.081 0.000 1.051 7 I CB 2.021 40.049 38.000 0.048 0.000 1.234 7 I HN 0.416 nan 8.210 nan 0.000 0.425 8 Q N 5.060 125.014 119.800 0.257 0.000 2.356 8 Q HA 0.706 5.061 4.340 0.025 0.000 0.270 8 Q C -1.375 174.903 176.000 0.464 0.000 1.058 8 Q CA -0.935 55.076 55.803 0.346 0.000 0.802 8 Q CB 3.662 32.610 28.738 0.351 0.000 1.303 8 Q HN 0.394 nan 8.270 nan 0.000 0.444 9 V N 3.300 123.475 119.914 0.435 0.000 2.487 9 V HA 0.646 4.781 4.120 0.025 0.000 0.298 9 V C -1.082 175.345 176.094 0.555 0.000 1.028 9 V CA -0.691 61.819 62.300 0.350 0.000 0.860 9 V CB 0.597 32.577 31.823 0.262 0.000 0.991 9 V HN 0.788 nan 8.190 nan 0.000 0.427 10 Y N 1.495 121.914 120.300 0.197 0.000 2.779 10 Y HA 0.754 5.318 4.550 0.022 0.000 0.340 10 Y C -0.422 175.501 175.900 0.039 0.000 1.252 10 Y CA -1.218 57.049 58.100 0.279 0.000 1.072 10 Y CB 0.894 39.484 38.460 0.216 0.000 1.343 10 Y HN 0.562 nan 8.280 nan 0.000 0.450 11 S N 0.677 116.543 115.700 0.276 0.000 2.608 11 S HA 0.471 4.956 4.470 0.025 0.000 0.291 11 S C 0.696 175.390 174.600 0.157 0.000 1.146 11 S CA -0.537 57.728 58.200 0.109 0.000 1.043 11 S CB 2.277 65.659 63.200 0.303 0.000 1.037 11 S HN 1.030 nan 8.310 nan 0.000 0.520 12 R N 0.654 121.174 120.500 0.034 0.000 2.073 12 R HA -0.055 4.300 4.340 0.025 0.000 0.234 12 R C 0.109 176.276 176.300 -0.221 0.000 1.134 12 R CA 1.226 57.238 56.100 -0.147 0.000 0.952 12 R CB -0.177 29.926 30.300 -0.328 0.000 0.850 12 R HN 0.779 nan 8.270 nan 0.000 0.433 13 H N -0.422 118.749 119.070 0.168 0.000 2.616 13 H HA 0.344 4.916 4.556 0.026 0.000 0.353 13 H C -2.320 173.102 175.328 0.158 0.000 1.170 13 H CA -2.860 53.268 56.048 0.134 0.000 1.212 13 H CB 1.132 30.959 29.762 0.109 0.000 1.653 13 H HN 0.038 nan 8.280 nan 0.000 0.537 14 P HA 0.010 nan 4.420 nan 0.000 0.262 14 P C -0.543 176.885 177.300 0.213 0.000 1.182 14 P CA 0.051 63.276 63.100 0.208 0.000 0.761 14 P CB 0.286 32.073 31.700 0.144 0.000 0.795 15 A N 3.803 126.779 122.820 0.260 0.000 2.488 15 A HA 0.207 4.542 4.320 0.025 0.000 0.249 15 A C 0.111 177.785 177.584 0.150 0.000 1.083 15 A CA 0.131 52.329 52.037 0.267 0.000 0.768 15 A CB -0.177 19.120 19.000 0.494 0.000 1.017 15 A HN 0.555 nan 8.150 nan 0.000 0.496 16 E N 2.443 122.694 120.200 0.084 0.000 2.265 16 E HA 0.155 4.520 4.350 0.025 0.000 0.262 16 E C -1.148 175.460 176.600 0.013 0.000 0.889 16 E CA -1.027 55.400 56.400 0.044 0.000 0.789 16 E CB 1.263 30.976 29.700 0.023 0.000 1.221 16 E HN 0.702 nan 8.360 nan 0.000 0.414 17 N N 1.181 119.898 118.700 0.029 0.000 2.357 17 N HA 0.025 4.780 4.740 0.025 0.000 0.257 17 N C 1.083 176.585 175.510 -0.014 0.000 1.250 17 N CA 1.555 54.616 53.050 0.017 0.000 0.862 17 N CB 0.923 39.431 38.487 0.036 0.000 1.066 17 N HN 0.939 nan 8.380 nan 0.000 0.468 18 G N 0.965 109.742 108.800 -0.038 0.000 2.176 18 G HA2 -0.299 3.676 3.960 0.025 0.000 0.253 18 G HA3 -0.299 3.676 3.960 0.025 0.000 0.253 18 G C 0.191 175.050 174.900 -0.069 0.000 0.979 18 G CA 0.459 45.532 45.100 -0.044 0.000 0.641 18 G HN 0.653 nan 8.290 nan 0.000 0.530 19 K N 1.027 121.371 120.400 -0.093 0.000 2.274 19 K HA 0.604 4.939 4.320 0.025 0.000 0.262 19 K C 0.521 177.024 176.600 -0.161 0.000 0.961 19 K CA -0.098 56.130 56.287 -0.098 0.000 0.833 19 K CB 1.176 33.636 32.500 -0.066 0.000 1.102 19 K HN 0.123 nan 8.250 nan 0.000 0.436 20 S N 3.081 118.694 115.700 -0.145 0.000 2.563 20 S HA 0.080 4.565 4.470 0.025 0.000 0.284 20 S C -0.301 174.208 174.600 -0.152 0.000 1.331 20 S CA -0.012 58.076 58.200 -0.187 0.000 1.047 20 S CB 0.211 63.327 63.200 -0.139 0.000 0.859 20 S HN 0.815 nan 8.310 nan 0.000 0.514 21 N N 1.227 119.804 118.700 -0.204 0.000 3.364 21 N HA 0.462 5.217 4.740 0.025 0.000 0.294 21 N C -2.134 173.368 175.510 -0.013 0.000 1.562 21 N CA -0.543 52.522 53.050 0.025 0.000 0.862 21 N CB 0.638 39.092 38.487 -0.055 0.000 1.691 21 N HN 0.506 nan 8.380 nan 0.000 0.572 22 F N 0.939 121.035 119.950 0.243 0.000 2.529 22 F HA 0.493 5.034 4.527 0.024 0.000 0.320 22 F C -0.071 175.669 175.800 -0.101 0.000 1.118 22 F CA -0.750 57.324 58.000 0.124 0.000 0.915 22 F CB 1.611 40.614 39.000 0.006 0.000 1.161 22 F HN 0.233 nan 8.300 nan 0.000 0.445 23 L N 5.008 125.983 121.223 -0.413 0.000 2.276 23 L HA 0.505 4.860 4.340 0.025 0.000 0.286 23 L C -0.858 175.744 176.870 -0.446 0.000 1.061 23 L CA -0.096 54.161 54.840 -0.971 0.000 0.807 23 L CB 0.230 41.306 42.059 -1.638 0.000 1.177 23 L HN 0.450 nan 8.230 nan 0.000 0.429 24 N N 3.671 122.060 118.700 -0.519 0.000 2.361 24 N HA 0.420 5.175 4.740 0.025 0.000 0.302 24 N C -1.447 173.840 175.510 -0.372 0.000 1.074 24 N CA -0.337 52.443 53.050 -0.450 0.000 0.850 24 N CB 1.841 39.778 38.487 -0.917 0.000 1.228 24 N HN 0.641 nan 8.380 nan 0.000 0.491 25 c N 3.595 122.158 118.600 -0.062 0.000 2.344 25 c HA 0.434 5.019 4.570 0.025 0.000 0.326 25 c C -1.053 173.219 174.090 0.302 0.000 1.201 25 c CA -0.760 55.623 56.329 0.091 0.000 1.410 25 c CB -1.224 41.322 42.510 0.060 0.000 2.070 25 c HN 0.667 nan 8.230 nan 0.000 0.445 26 Y N 5.855 126.305 120.300 0.250 0.000 2.335 26 Y HA 0.663 5.231 4.550 0.030 0.000 0.339 26 Y C -0.557 175.514 175.900 0.285 0.000 0.987 26 Y CA -0.509 57.786 58.100 0.324 0.000 1.140 26 Y CB 1.186 39.897 38.460 0.419 0.000 1.173 26 Y HN 0.525 nan 8.280 nan 0.000 0.486 27 V N 6.398 126.303 119.914 -0.015 0.000 2.448 27 V HA 0.690 4.825 4.120 0.025 0.000 0.295 27 V C -0.579 175.543 176.094 0.047 0.000 1.025 27 V CA -0.394 61.900 62.300 -0.011 0.000 0.859 27 V CB 1.079 32.911 31.823 0.015 0.000 0.988 27 V HN 0.855 nan 8.190 nan 0.000 0.431 28 S N 2.069 117.803 115.700 0.056 0.000 2.638 28 S HA 0.817 5.302 4.470 0.025 0.000 0.274 28 S C 0.532 175.240 174.600 0.180 0.000 1.157 28 S CA 0.010 58.243 58.200 0.055 0.000 0.826 28 S CB 1.718 64.730 63.200 -0.315 0.000 1.139 28 S HN 2.254 nan 8.310 nan 0.000 0.474 29 G N 0.258 109.101 108.800 0.072 0.000 2.155 29 G HA2 -0.195 3.780 3.960 0.025 0.000 0.257 29 G HA3 -0.195 3.780 3.960 0.025 0.000 0.257 29 G C -0.196 174.782 174.900 0.130 0.000 0.983 29 G CA 0.631 45.778 45.100 0.078 0.000 0.676 29 G HN 1.636 nan 8.290 nan 0.000 0.528 30 F N -0.846 119.154 119.950 0.084 0.000 2.440 30 F HA 0.905 5.446 4.527 0.023 0.000 0.328 30 F C 0.089 176.065 175.800 0.294 0.000 1.070 30 F CA -1.699 56.319 58.000 0.030 0.000 1.011 30 F CB 1.492 40.322 39.000 -0.283 0.000 1.226 30 F HN 0.165 nan 8.300 nan 0.000 0.491 31 H N 1.711 121.026 119.070 0.407 0.000 3.129 31 H HA 0.317 4.886 4.556 0.021 0.000 0.342 31 H C -3.016 172.578 175.328 0.444 0.000 1.092 31 H CA -1.515 54.795 56.048 0.436 0.000 1.310 31 H CB 3.046 32.956 29.762 0.247 0.000 1.932 31 H HN 0.494 nan 8.280 nan 0.000 0.507 32 P HA 0.049 nan 4.420 nan 0.000 0.293 32 P C 0.633 178.005 177.300 0.121 0.000 1.298 32 P CA -0.119 63.062 63.100 0.136 0.000 0.757 32 P CB 0.890 32.641 31.700 0.085 0.000 1.262 33 S N -2.815 112.678 115.700 -0.346 0.000 2.501 33 S HA 0.022 4.507 4.470 0.025 0.000 0.220 33 S C 0.445 175.023 174.600 -0.035 0.000 0.997 33 S CA 0.053 57.933 58.200 -0.534 0.000 0.919 33 S CB -0.818 61.468 63.200 -1.523 0.000 0.778 33 S HN 0.263 nan 8.310 nan 0.000 0.523 34 D N 1.623 121.993 120.400 -0.051 0.000 2.425 34 D HA 0.516 5.171 4.640 0.025 0.000 0.247 34 D C -0.482 175.820 176.300 0.004 0.000 1.147 34 D CA 0.433 54.406 54.000 -0.045 0.000 0.879 34 D CB 0.831 41.579 40.800 -0.086 0.000 1.179 34 D HN 0.424 nan 8.370 nan 0.000 0.456 35 I N 0.822 121.364 120.570 -0.047 0.000 2.908 35 I HA 0.185 4.370 4.170 0.025 0.000 0.300 35 I C -1.537 174.502 176.117 -0.131 0.000 1.385 35 I CA -0.637 60.589 61.300 -0.122 0.000 1.004 35 I CB 1.899 39.660 38.000 -0.398 0.000 1.309 35 I HN 0.048 nan 8.210 nan 0.000 0.449 36 E N 5.528 125.631 120.200 -0.163 0.000 2.224 36 E HA 0.563 4.928 4.350 0.025 0.000 0.265 36 E C -1.524 174.913 176.600 -0.272 0.000 0.878 36 E CA -0.574 55.724 56.400 -0.170 0.000 0.759 36 E CB 2.750 32.381 29.700 -0.115 0.000 1.164 36 E HN 0.298 nan 8.360 nan 0.000 0.414 37 V N 3.051 122.716 119.914 -0.415 0.000 2.577 37 V HA 0.341 4.476 4.120 0.025 0.000 0.303 37 V C -0.681 175.151 176.094 -0.438 0.000 1.042 37 V CA -0.903 61.045 62.300 -0.586 0.000 0.872 37 V CB 2.227 33.288 31.823 -1.270 0.000 0.998 37 V HN 0.521 nan 8.190 nan 0.000 0.423 38 D N 4.113 124.357 120.400 -0.260 0.000 2.350 38 D HA 0.605 5.260 4.640 0.025 0.000 0.245 38 D C -0.650 175.584 176.300 -0.111 0.000 1.036 38 D CA -0.326 53.587 54.000 -0.146 0.000 0.848 38 D CB 2.918 43.665 40.800 -0.088 0.000 1.307 38 D HN 0.292 nan 8.370 nan 0.000 0.469 39 L N 1.534 122.721 121.223 -0.060 0.000 2.307 39 L HA 0.495 4.850 4.340 0.025 0.000 0.282 39 L C -0.232 176.641 176.870 0.005 0.000 1.051 39 L CA -0.737 54.087 54.840 -0.028 0.000 0.804 39 L CB 1.036 43.077 42.059 -0.030 0.000 1.197 39 L HN 0.115 nan 8.230 nan 0.000 0.431 40 L N 3.363 124.605 121.223 0.032 0.000 2.362 40 L HA 0.559 4.914 4.340 0.025 0.000 0.271 40 L C -0.404 176.487 176.870 0.034 0.000 1.002 40 L CA -0.676 54.179 54.840 0.025 0.000 0.818 40 L CB 2.122 44.183 42.059 0.005 0.000 1.298 40 L HN 0.518 nan 8.230 nan 0.000 0.420 41 K N 3.118 123.495 120.400 -0.038 0.000 2.394 41 K HA 0.288 4.623 4.320 0.025 0.000 0.260 41 K C -0.375 176.109 176.600 -0.193 0.000 0.967 41 K CA -0.493 55.650 56.287 -0.240 0.000 0.855 41 K CB 0.735 33.157 32.500 -0.129 0.000 1.101 41 K HN 0.645 nan 8.250 nan 0.000 0.433 42 N N 3.247 121.807 118.700 -0.234 0.000 2.716 42 N HA -0.228 4.527 4.740 0.025 0.000 0.250 42 N C 0.533 176.002 175.510 -0.069 0.000 1.033 42 N CA 1.542 54.517 53.050 -0.125 0.000 0.727 42 N CB -1.202 37.220 38.487 -0.108 0.000 0.950 42 N HN 1.114 nan 8.380 nan 0.000 0.541 43 G N -1.246 107.521 108.800 -0.055 0.000 2.199 43 G HA2 -0.311 3.664 3.960 0.025 0.000 0.254 43 G HA3 -0.311 3.664 3.960 0.025 0.000 0.254 43 G C -0.185 174.700 174.900 -0.025 0.000 0.982 43 G CA 0.608 45.690 45.100 -0.029 0.000 0.632 43 G HN 0.555 nan 8.290 nan 0.000 0.529 44 E N 0.111 120.293 120.200 -0.030 0.000 2.191 44 E HA 0.477 4.842 4.350 0.025 0.000 0.274 44 E C 0.331 176.924 176.600 -0.012 0.000 0.948 44 E CA -0.983 55.405 56.400 -0.019 0.000 0.802 44 E CB 1.499 31.189 29.700 -0.018 0.000 1.137 44 E HN 0.302 nan 8.360 nan 0.000 0.397 45 R N 3.058 123.552 120.500 -0.009 0.000 2.449 45 R HA 0.113 4.468 4.340 0.025 0.000 0.296 45 R C -0.400 175.903 176.300 0.006 0.000 1.047 45 R CA -0.099 55.997 56.100 -0.005 0.000 1.018 45 R CB 0.220 30.514 30.300 -0.011 0.000 0.962 45 R HN 0.488 nan 8.270 nan 0.000 0.428 46 I N 4.032 124.611 120.570 0.015 0.000 2.441 46 I HA -0.026 4.159 4.170 0.025 0.000 0.287 46 I C 1.472 177.598 176.117 0.016 0.000 1.049 46 I CA 0.205 61.520 61.300 0.026 0.000 1.381 46 I CB 1.506 39.531 38.000 0.042 0.000 1.409 46 I HN 0.803 nan 8.210 nan 0.000 0.523 47 E N 5.271 125.480 120.200 0.015 0.000 2.122 47 E HA -0.127 4.238 4.350 0.025 0.000 0.190 47 E C 1.691 178.296 176.600 0.008 0.000 0.977 47 E CA 0.687 57.094 56.400 0.011 0.000 0.820 47 E CB 0.256 29.961 29.700 0.009 0.000 0.770 47 E HN 0.502 nan 8.360 nan 0.000 0.462 48 K N 0.826 121.229 120.400 0.006 0.000 2.551 48 K HA 0.045 4.380 4.320 0.025 0.000 0.192 48 K C -0.421 176.164 176.600 -0.026 0.000 1.027 48 K CA -0.136 56.148 56.287 -0.004 0.000 1.059 48 K CB 0.288 32.789 32.500 0.003 0.000 0.831 48 K HN -0.026 nan 8.250 nan 0.000 0.508 49 V N 2.683 122.586 119.914 -0.018 0.000 2.540 49 V HA -0.050 4.085 4.120 0.025 0.000 0.297 49 V C 0.329 176.352 176.094 -0.118 0.000 1.024 49 V CA 0.580 62.855 62.300 -0.043 0.000 1.105 49 V CB 0.668 32.518 31.823 0.045 0.000 0.938 49 V HN 0.272 nan 8.190 nan 0.000 0.482 50 E N 3.194 123.171 120.200 -0.372 0.000 2.243 50 E HA 0.696 5.061 4.350 0.025 0.000 0.260 50 E C -1.001 175.177 176.600 -0.702 0.000 0.985 50 E CA -0.792 55.263 56.400 -0.574 0.000 0.858 50 E CB 1.942 31.216 29.700 -0.709 0.000 1.210 50 E HN 0.986 nan 8.360 nan 0.000 0.411 51 H N -2.408 116.352 119.070 -0.517 0.000 2.980 51 H HA 0.457 5.029 4.556 0.027 0.000 0.367 51 H C -0.736 174.535 175.328 -0.094 0.000 1.206 51 H CA -1.074 54.697 56.048 -0.462 0.000 1.126 51 H CB 0.878 30.035 29.762 -1.008 0.000 1.838 51 H HN 0.423 nan 8.280 nan 0.000 0.552 52 S N 0.512 116.333 115.700 0.202 0.000 2.634 52 S HA 0.138 4.623 4.470 0.025 0.000 0.261 52 S C -0.305 174.408 174.600 0.188 0.000 1.271 52 S CA -0.800 57.509 58.200 0.182 0.000 0.985 52 S CB 0.410 63.724 63.200 0.191 0.000 0.968 52 S HN 0.686 nan 8.310 nan 0.000 0.568 53 D N 1.043 121.509 120.400 0.110 0.000 2.351 53 D HA 0.178 4.833 4.640 0.025 0.000 0.251 53 D C 0.098 176.429 176.300 0.053 0.000 1.137 53 D CA -0.295 53.758 54.000 0.089 0.000 0.879 53 D CB 0.601 41.426 40.800 0.041 0.000 1.181 53 D HN 0.484 nan 8.370 nan 0.000 0.448 54 L N 2.339 123.597 121.223 0.058 0.000 2.601 54 L HA 0.013 4.368 4.340 0.025 0.000 0.277 54 L C 0.246 177.100 176.870 -0.026 0.000 1.219 54 L CA 1.069 55.925 54.840 0.027 0.000 0.915 54 L CB 0.231 42.315 42.059 0.042 0.000 1.160 54 L HN 0.282 nan 8.230 nan 0.000 0.494 55 S N 3.756 119.329 115.700 -0.212 0.000 2.911 55 S HA 0.882 5.367 4.470 0.025 0.000 0.319 55 S C -1.128 173.288 174.600 -0.307 0.000 1.154 55 S CA -0.272 57.727 58.200 -0.335 0.000 0.857 55 S CB 0.891 63.757 63.200 -0.556 0.000 1.279 55 S HN 0.612 nan 8.310 nan 0.000 0.593 56 F N -0.649 119.083 119.950 -0.363 0.000 2.668 56 F HA 0.827 5.369 4.527 0.025 0.000 0.309 56 F C -0.432 175.368 175.800 0.001 0.000 1.117 56 F CA -0.858 56.980 58.000 -0.270 0.000 0.951 56 F CB 0.974 39.648 39.000 -0.542 0.000 1.323 56 F HN 0.385 nan 8.300 nan 0.000 0.451 57 S N 0.679 116.553 115.700 0.290 0.000 2.713 57 S HA 0.335 4.820 4.470 0.025 0.000 0.277 57 S C 0.827 175.409 174.600 -0.029 0.000 1.168 57 S CA -0.936 57.348 58.200 0.141 0.000 0.994 57 S CB 1.420 64.682 63.200 0.104 0.000 1.054 57 S HN 0.717 nan 8.310 nan 0.000 0.555 58 K N 0.933 121.253 120.400 -0.134 0.000 2.209 58 K HA -0.132 4.203 4.320 0.025 0.000 0.204 58 K C 0.829 177.166 176.600 -0.438 0.000 1.048 58 K CA 1.494 57.606 56.287 -0.291 0.000 0.940 58 K CB -0.247 32.135 32.500 -0.196 0.000 0.729 58 K HN 0.617 nan 8.250 nan 0.000 0.451 59 D N -1.469 118.789 120.400 -0.236 0.000 2.319 59 D HA -0.121 4.534 4.640 0.025 0.000 0.230 59 D C -0.139 176.147 176.300 -0.024 0.000 1.094 59 D CA -0.085 53.826 54.000 -0.150 0.000 0.856 59 D CB -0.416 40.372 40.800 -0.019 0.000 0.915 59 D HN 0.372 nan 8.370 nan 0.000 0.517 60 W N -0.122 121.165 121.300 -0.021 0.000 1.440 60 W HA -0.290 4.383 4.660 0.021 0.000 0.242 60 W C 0.440 176.765 176.519 -0.322 0.000 0.991 60 W CA 0.510 57.727 57.345 -0.213 0.000 0.407 60 W CB -2.410 26.888 29.460 -0.270 0.000 1.999 60 W HN 0.202 nan 8.180 nan 0.000 1.219 61 S N 0.757 116.463 115.700 0.010 0.000 2.580 61 S HA 0.607 5.092 4.470 0.025 0.000 0.274 61 S C -0.198 174.241 174.600 -0.267 0.000 1.329 61 S CA -0.608 57.550 58.200 -0.070 0.000 1.036 61 S CB 0.882 64.100 63.200 0.030 0.000 0.919 61 S HN 0.064 nan 8.310 nan 0.000 0.515 62 F N 1.528 121.262 119.950 -0.361 0.000 2.370 62 F HA 0.581 5.120 4.527 0.021 0.000 0.324 62 F C 0.220 175.664 175.800 -0.592 0.000 1.116 62 F CA -0.530 57.129 58.000 -0.567 0.000 1.123 62 F CB 0.838 39.284 39.000 -0.923 0.000 1.238 62 F HN 0.771 nan 8.300 nan 0.000 0.536 63 Y N -0.488 119.768 120.300 -0.073 0.000 2.571 63 Y HA 0.836 5.399 4.550 0.022 0.000 0.341 63 Y C -2.099 173.954 175.900 0.255 0.000 1.076 63 Y CA -1.830 56.315 58.100 0.074 0.000 1.029 63 Y CB 1.234 39.729 38.460 0.058 0.000 1.308 63 Y HN 0.482 nan 8.280 nan 0.000 0.461 64 L N 3.303 124.825 121.223 0.498 0.000 2.505 64 L HA 0.505 4.860 4.340 0.025 0.000 0.259 64 L C -1.756 175.423 176.870 0.516 0.000 0.952 64 L CA -1.017 54.070 54.840 0.412 0.000 0.840 64 L CB 2.620 44.886 42.059 0.345 0.000 1.358 64 L HN 0.748 nan 8.230 nan 0.000 0.409 65 L N 2.225 123.713 121.223 0.442 0.000 2.305 65 L HA 0.545 4.900 4.340 0.025 0.000 0.284 65 L C -1.324 175.733 176.870 0.312 0.000 1.013 65 L CA 0.052 55.168 54.840 0.460 0.000 0.819 65 L CB 0.959 43.237 42.059 0.365 0.000 1.227 65 L HN 0.261 nan 8.230 nan 0.000 0.417 66 Y N 5.370 125.837 120.300 0.278 0.000 2.342 66 Y HA 0.607 5.174 4.550 0.028 0.000 0.334 66 Y C -0.609 175.395 175.900 0.173 0.000 1.067 66 Y CA -0.110 58.090 58.100 0.167 0.000 1.128 66 Y CB 1.375 39.874 38.460 0.065 0.000 1.200 66 Y HN 0.583 nan 8.280 nan 0.000 0.464 67 Y N -0.872 119.501 120.300 0.121 0.000 2.581 67 Y HA 0.769 5.334 4.550 0.024 0.000 0.337 67 Y C -0.957 175.005 175.900 0.104 0.000 1.108 67 Y CA -1.270 56.863 58.100 0.054 0.000 1.033 67 Y CB 1.788 40.258 38.460 0.016 0.000 1.318 67 Y HN 0.526 nan 8.280 nan 0.000 0.459 68 T N 0.948 115.630 114.554 0.212 0.000 2.889 68 T HA 0.268 4.633 4.350 0.025 0.000 0.315 68 T C -1.617 173.107 174.700 0.040 0.000 1.291 68 T CA -0.665 61.506 62.100 0.118 0.000 1.028 68 T CB 1.752 70.611 68.868 -0.015 0.000 1.235 68 T HN 0.887 nan 8.240 nan 0.000 0.491 69 E N 1.952 122.067 120.200 -0.140 0.000 2.373 69 E HA 0.506 4.871 4.350 0.025 0.000 0.267 69 E C -0.894 175.635 176.600 -0.119 0.000 1.032 69 E CA -0.268 55.836 56.400 -0.493 0.000 0.889 69 E CB 0.375 29.785 29.700 -0.483 0.000 0.984 69 E HN 0.423 nan 8.360 nan 0.000 0.425 70 F N 0.058 119.753 119.950 -0.425 0.000 2.693 70 F HA 0.442 4.985 4.527 0.027 0.000 0.309 70 F C -1.482 174.156 175.800 -0.270 0.000 1.129 70 F CA -1.221 56.580 58.000 -0.331 0.000 0.948 70 F CB 1.275 39.960 39.000 -0.526 0.000 1.315 70 F HN 0.110 nan 8.300 nan 0.000 0.447 71 T N 3.998 118.300 114.554 -0.420 0.000 2.893 71 T HA 0.497 4.862 4.350 0.025 0.000 0.324 71 T C -2.804 171.635 174.700 -0.435 0.000 1.082 71 T CA -1.143 60.681 62.100 -0.459 0.000 0.983 71 T CB 1.066 69.822 68.868 -0.188 0.000 1.005 71 T HN 0.360 nan 8.240 nan 0.000 0.475 72 P HA 0.276 nan 4.420 nan 0.000 0.269 72 P C 0.032 177.354 177.300 0.037 0.000 1.209 72 P CA -0.167 62.808 63.100 -0.208 0.000 0.776 72 P CB 0.535 32.173 31.700 -0.103 0.000 0.876 73 T N -2.747 111.924 114.554 0.195 0.000 2.838 73 T HA 0.303 4.668 4.350 0.025 0.000 0.292 73 T C 0.924 175.719 174.700 0.158 0.000 1.113 73 T CA -0.662 61.518 62.100 0.135 0.000 1.008 73 T CB 1.489 70.423 68.868 0.110 0.000 1.259 73 T HN 0.380 nan 8.240 nan 0.000 0.520 74 E N 0.506 120.765 120.200 0.098 0.000 2.072 74 E HA -0.153 4.211 4.350 0.025 0.000 0.191 74 E C 1.862 178.513 176.600 0.085 0.000 0.985 74 E CA 1.444 57.892 56.400 0.080 0.000 0.801 74 E CB -0.041 29.687 29.700 0.047 0.000 0.750 74 E HN 0.702 nan 8.360 nan 0.000 0.452 75 K N -0.163 120.285 120.400 0.079 0.000 2.166 75 K HA 0.028 4.363 4.320 0.025 0.000 0.201 75 K C 0.163 176.802 176.600 0.064 0.000 1.052 75 K CA 0.381 56.703 56.287 0.059 0.000 0.969 75 K CB 0.086 32.609 32.500 0.038 0.000 0.761 75 K HN -0.091 nan 8.250 nan 0.000 0.459 76 D N 2.626 123.084 120.400 0.096 0.000 2.424 76 D HA 0.071 4.725 4.640 0.025 0.000 0.244 76 D C -0.383 175.945 176.300 0.046 0.000 1.134 76 D CA 0.480 54.497 54.000 0.029 0.000 0.881 76 D CB 0.986 41.821 40.800 0.059 0.000 1.191 76 D HN 0.184 nan 8.370 nan 0.000 0.445 77 E N 1.886 122.019 120.200 -0.112 0.000 2.166 77 E HA 0.298 4.663 4.350 0.025 0.000 0.275 77 E C -0.667 175.816 176.600 -0.194 0.000 0.941 77 E CA -0.561 55.832 56.400 -0.012 0.000 0.784 77 E CB 1.272 30.974 29.700 0.002 0.000 1.115 77 E HN 0.337 nan 8.360 nan 0.000 0.399 78 Y N 0.196 120.654 120.300 0.264 0.000 2.524 78 Y HA 0.686 5.250 4.550 0.023 0.000 0.344 78 Y C 0.258 176.257 175.900 0.164 0.000 1.012 78 Y CA -0.720 57.484 58.100 0.174 0.000 1.068 78 Y CB 2.240 40.761 38.460 0.102 0.000 1.249 78 Y HN 0.601 nan 8.280 nan 0.000 0.468 79 A N 0.404 123.357 122.820 0.222 0.000 2.599 79 A HA 0.677 5.012 4.320 0.025 0.000 0.290 79 A C -1.924 175.705 177.584 0.074 0.000 1.101 79 A CA -0.741 51.384 52.037 0.147 0.000 0.674 79 A CB 1.093 20.151 19.000 0.096 0.000 1.277 79 A HN 0.827 nan 8.150 nan 0.000 0.419 80 c N 0.513 119.143 118.600 0.050 0.000 2.408 80 c HA 0.863 5.448 4.570 0.025 0.000 0.321 80 c C -0.114 173.963 174.090 -0.022 0.000 1.245 80 c CA -0.452 55.874 56.329 -0.004 0.000 1.523 80 c CB 0.687 43.197 42.510 0.000 0.000 2.178 80 c HN 0.922 nan 8.230 nan 0.000 0.488 81 R N 4.540 125.003 120.500 -0.061 0.000 2.393 81 R HA 0.787 5.142 4.340 0.025 0.000 0.315 81 R C -1.770 174.463 176.300 -0.112 0.000 0.952 81 R CA -0.324 55.737 56.100 -0.065 0.000 0.842 81 R CB 1.412 31.680 30.300 -0.054 0.000 1.163 81 R HN 0.653 nan 8.270 nan 0.000 0.450 82 V N 4.230 124.083 119.914 -0.101 0.000 2.656 82 V HA 0.435 4.570 4.120 0.025 0.000 0.307 82 V C -0.675 175.360 176.094 -0.098 0.000 1.051 82 V CA -0.964 61.253 62.300 -0.138 0.000 0.893 82 V CB 1.898 33.634 31.823 -0.146 0.000 0.999 82 V HN 0.746 nan 8.190 nan 0.000 0.426 83 N N 2.121 120.759 118.700 -0.104 0.000 2.240 83 N HA 0.562 5.317 4.740 0.025 0.000 0.302 83 N C -1.369 174.131 175.510 -0.018 0.000 1.106 83 N CA -0.436 52.581 53.050 -0.054 0.000 0.778 83 N CB 1.981 40.433 38.487 -0.057 0.000 1.431 83 N HN 0.927 nan 8.380 nan 0.000 0.479 84 H N 1.180 120.184 119.070 -0.109 0.000 3.042 84 H HA 0.164 4.728 4.556 0.013 0.000 0.346 84 H C 0.024 175.324 175.328 -0.046 0.000 1.294 84 H CA -0.480 55.507 56.048 -0.102 0.000 1.141 84 H CB 1.659 31.348 29.762 -0.122 0.000 1.872 84 H HN 0.265 nan 8.280 nan 0.000 0.541 85 V N 2.770 122.351 119.914 -0.555 0.000 2.568 85 V HA -0.223 3.912 4.120 0.025 0.000 0.253 85 V C 2.111 178.155 176.094 -0.084 0.000 1.072 85 V CA 3.127 65.257 62.300 -0.282 0.000 1.084 85 V CB -0.678 30.966 31.823 -0.298 0.000 0.676 85 V HN 0.902 nan 8.190 nan 0.000 0.469 86 T N -2.020 112.579 114.554 0.075 0.000 3.085 86 T HA 0.130 4.495 4.350 0.025 0.000 0.263 86 T C 0.568 175.333 174.700 0.107 0.000 1.127 86 T CA 0.332 62.531 62.100 0.164 0.000 1.103 86 T CB -0.413 68.633 68.868 0.297 0.000 0.921 86 T HN 0.385 nan 8.240 nan 0.000 0.510 87 L N 2.162 123.437 121.223 0.086 0.000 2.307 87 L HA 0.426 4.781 4.340 0.025 0.000 0.284 87 L C 1.520 178.401 176.870 0.018 0.000 1.023 87 L CA -0.693 54.176 54.840 0.048 0.000 0.810 87 L CB 1.887 43.972 42.059 0.044 0.000 1.231 87 L HN 0.157 nan 8.230 nan 0.000 0.423 88 S N 1.257 116.965 115.700 0.013 0.000 2.436 88 S HA 0.075 4.560 4.470 0.025 0.000 0.228 88 S C 0.615 175.214 174.600 -0.002 0.000 1.014 88 S CA 0.148 58.350 58.200 0.003 0.000 0.950 88 S CB 0.161 63.364 63.200 0.005 0.000 0.784 88 S HN 0.643 nan 8.310 nan 0.000 0.504 89 Q N 1.019 120.819 119.800 -0.001 0.000 2.421 89 Q HA 0.557 4.912 4.340 0.025 0.000 0.280 89 Q C -3.185 172.809 176.000 -0.009 0.000 1.085 89 Q CA -2.391 53.408 55.803 -0.006 0.000 0.807 89 Q CB 1.159 29.895 28.738 -0.004 0.000 1.405 89 Q HN 0.094 nan 8.270 nan 0.000 0.419 90 P HA 0.074 nan 4.420 nan 0.000 0.268 90 P C -0.650 176.640 177.300 -0.017 0.000 1.205 90 P CA 0.027 63.112 63.100 -0.024 0.000 0.771 90 P CB 0.606 32.287 31.700 -0.031 0.000 0.858 91 K N 3.271 123.658 120.400 -0.021 0.000 2.213 91 K HA 0.440 4.775 4.320 0.025 0.000 0.270 91 K C -0.782 175.810 176.600 -0.012 0.000 1.002 91 K CA -0.502 55.779 56.287 -0.011 0.000 0.868 91 K CB 0.350 32.845 32.500 -0.010 0.000 1.093 91 K HN 0.398 nan 8.250 nan 0.000 0.454 92 I N 4.628 125.198 120.570 0.001 0.000 2.378 92 I HA 0.240 4.425 4.170 0.025 0.000 0.291 92 I C -0.777 175.357 176.117 0.028 0.000 0.992 92 I CA -1.131 60.174 61.300 0.009 0.000 1.154 92 I CB 1.926 39.933 38.000 0.010 0.000 1.315 92 I HN 0.266 nan 8.210 nan 0.000 0.448 93 V N 6.638 126.578 119.914 0.043 0.000 2.409 93 V HA 0.363 4.498 4.120 0.025 0.000 0.291 93 V C 0.084 176.241 176.094 0.105 0.000 1.020 93 V CA -0.973 61.370 62.300 0.071 0.000 0.848 93 V CB 1.626 33.498 31.823 0.082 0.000 0.990 93 V HN 0.541 nan 8.190 nan 0.000 0.430 94 K N 2.502 122.969 120.400 0.111 0.000 2.237 94 K HA 0.182 4.517 4.320 0.025 0.000 0.270 94 K C -0.469 176.272 176.600 0.235 0.000 1.015 94 K CA -0.459 55.920 56.287 0.154 0.000 0.949 94 K CB 1.016 33.581 32.500 0.107 0.000 0.976 94 K HN 0.712 nan 8.250 nan 0.000 0.472 95 W N 3.641 125.003 121.300 0.102 0.000 2.356 95 W HA 0.063 4.736 4.660 0.022 0.000 0.311 95 W C -0.434 176.161 176.519 0.126 0.000 1.328 95 W CA -0.211 57.205 57.345 0.119 0.000 1.251 95 W CB 0.289 29.832 29.460 0.137 0.000 1.280 95 W HN 0.375 nan 8.180 nan 0.000 0.524 96 D N 6.027 126.253 120.400 -0.289 0.000 2.471 96 D HA 0.147 4.801 4.640 0.025 0.000 0.245 96 D C 1.306 177.262 176.300 -0.573 0.000 1.116 96 D CA -0.569 53.185 54.000 -0.409 0.000 0.853 96 D CB 1.120 41.840 40.800 -0.133 0.000 1.123 96 D HN 0.669 nan 8.370 nan 0.000 0.540 97 R N 2.232 122.230 120.500 -0.836 0.000 2.328 97 R HA -0.032 4.323 4.340 0.025 0.000 0.207 97 R C -0.269 175.951 176.300 -0.133 0.000 1.056 97 R CA 0.717 56.522 56.100 -0.493 0.000 1.016 97 R CB 0.103 30.123 30.300 -0.468 0.000 0.872 97 R HN 0.127 nan 8.270 nan 0.000 0.471 98 D N 0.036 120.355 120.400 -0.135 0.000 2.340 98 D HA 0.132 4.787 4.640 0.025 0.000 0.220 98 D C 0.362 176.655 176.300 -0.012 0.000 1.039 98 D CA 0.592 54.562 54.000 -0.050 0.000 0.866 98 D CB 0.321 41.088 40.800 -0.054 0.000 0.913 98 D HN 0.207 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.604 119.600 0.007 0.000 2.572 99 M HA 0.000 4.495 4.480 0.025 0.000 0.227 99 M CA 0.000 55.325 55.300 0.042 0.000 0.988 99 M CB 0.000 32.625 32.600 0.042 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411