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 2zpn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSTFKSEYP FEKRKAESER IADRFKNRIP VICEKAEKSD IPEIDKRKYL DATA SEQUENCE VPADLTVGQF VYVIRKRIML PPEKAIFIFV NDTLPPTAAL MSAIYQEHKD DATA SEQUENCE KDGFLYVTYS G 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 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 K N 0.829 121.221 120.400 -0.015 0.000 2.154 2 K HA 0.383 4.704 4.320 0.001 0.000 0.264 2 K C 0.169 176.764 176.600 -0.009 0.000 1.008 2 K CA -0.190 56.091 56.287 -0.009 0.000 0.937 2 K CB 1.305 33.801 32.500 -0.006 0.000 1.002 2 K HN 0.484 nan 8.250 nan 0.000 0.469 3 S N 1.573 117.275 115.700 0.003 0.000 2.499 3 S HA 0.084 4.555 4.470 0.001 0.000 0.238 3 S C -0.020 174.604 174.600 0.040 0.000 1.205 3 S CA -0.592 57.612 58.200 0.008 0.000 1.203 3 S CB -0.268 62.937 63.200 0.009 0.000 0.954 3 S HN 0.706 nan 8.310 nan 0.000 0.484 4 T N -1.291 113.296 114.554 0.054 0.000 2.924 4 T HA 0.426 4.777 4.350 0.001 0.000 0.301 4 T C 0.827 175.641 174.700 0.191 0.000 1.120 4 T CA -0.513 61.661 62.100 0.124 0.000 0.940 4 T CB -0.019 68.919 68.868 0.117 0.000 1.591 4 T HN 0.198 nan 8.240 nan 0.000 0.578 5 F N 0.744 120.776 119.950 0.137 0.000 2.262 5 F HA 0.335 4.862 4.527 -0.000 0.000 0.292 5 F C 2.421 178.366 175.800 0.242 0.000 1.081 5 F CA 0.874 59.002 58.000 0.214 0.000 1.355 5 F CB -0.285 38.824 39.000 0.182 0.000 1.069 5 F HN 0.411 nan 8.300 nan 0.000 0.506 6 K N -0.333 120.183 120.400 0.193 0.000 2.057 6 K HA -0.174 4.147 4.320 0.001 0.000 0.207 6 K C 2.366 178.950 176.600 -0.026 0.000 1.049 6 K CA 1.506 57.830 56.287 0.061 0.000 0.931 6 K CB -0.529 32.017 32.500 0.076 0.000 0.714 6 K HN 0.253 nan 8.250 nan 0.000 0.440 7 S N 0.527 116.215 115.700 -0.020 0.000 2.447 7 S HA -0.157 4.314 4.470 0.001 0.000 0.233 7 S C 2.034 176.547 174.600 -0.145 0.000 1.006 7 S CA 1.641 59.807 58.200 -0.057 0.000 0.957 7 S CB -0.049 63.132 63.200 -0.033 0.000 0.773 7 S HN 0.460 nan 8.310 nan 0.000 0.507 8 E N -0.412 119.641 120.200 -0.244 0.000 2.190 8 E HA 0.229 4.580 4.350 0.001 0.000 0.191 8 E C 0.155 176.240 176.600 -0.858 0.000 0.978 8 E CA 0.441 56.515 56.400 -0.544 0.000 0.839 8 E CB -0.240 29.070 29.700 -0.649 0.000 0.787 8 E HN 0.801 nan 8.360 nan 0.000 0.473 9 Y N -0.458 119.663 120.300 -0.299 0.000 2.462 9 Y HA 0.499 5.050 4.550 0.002 0.000 0.346 9 Y C -2.454 173.345 175.900 -0.168 0.000 0.976 9 Y CA -3.356 54.585 58.100 -0.264 0.000 1.044 9 Y CB 2.443 40.648 38.460 -0.424 0.000 1.230 9 Y HN -0.086 nan 8.280 nan 0.000 0.455 10 P HA 0.049 nan 4.420 nan 0.000 0.277 10 P C 0.755 178.133 177.300 0.130 0.000 1.240 10 P CA -0.248 62.904 63.100 0.088 0.000 0.798 10 P CB 1.116 32.865 31.700 0.081 0.000 0.979 11 F N 2.281 122.269 119.950 0.064 0.000 2.063 11 F HA -0.301 4.229 4.527 0.004 0.000 0.298 11 F C 2.209 178.076 175.800 0.111 0.000 1.105 11 F CA 2.386 60.444 58.000 0.098 0.000 1.215 11 F CB -0.513 38.532 39.000 0.076 0.000 0.972 11 F HN 0.311 nan 8.300 nan 0.000 0.483 12 E N 0.655 120.956 120.200 0.168 0.000 2.110 12 E HA -0.166 4.185 4.350 0.001 0.000 0.193 12 E C 2.298 178.888 176.600 -0.016 0.000 0.988 12 E CA 2.231 58.677 56.400 0.076 0.000 0.804 12 E CB -0.377 29.423 29.700 0.166 0.000 0.745 12 E HN 0.485 nan 8.360 nan 0.000 0.458 13 K N 0.773 121.185 120.400 0.020 0.000 2.167 13 K HA -0.011 4.310 4.320 0.001 0.000 0.203 13 K C 2.121 178.735 176.600 0.024 0.000 1.052 13 K CA 1.208 57.515 56.287 0.034 0.000 0.956 13 K CB -0.482 32.065 32.500 0.078 0.000 0.735 13 K HN 0.114 nan 8.250 nan 0.000 0.451 14 R N 0.192 120.695 120.500 0.005 0.000 2.070 14 R HA -0.098 4.243 4.340 0.001 0.000 0.232 14 R C 3.101 179.501 176.300 0.167 0.000 1.138 14 R CA 1.915 58.112 56.100 0.162 0.000 0.936 14 R CB -0.554 29.855 30.300 0.181 0.000 0.839 14 R HN 0.481 nan 8.270 nan 0.000 0.429 15 K N 1.341 121.639 120.400 -0.171 0.000 2.113 15 K HA -0.089 4.232 4.320 0.001 0.000 0.208 15 K C 2.204 178.749 176.600 -0.092 0.000 1.047 15 K CA 1.713 57.873 56.287 -0.213 0.000 0.928 15 K CB -1.131 31.139 32.500 -0.384 0.000 0.716 15 K HN 0.387 nan 8.250 nan 0.000 0.446 16 A N 1.222 124.015 122.820 -0.045 0.000 1.903 16 A HA -0.287 4.034 4.320 0.001 0.000 0.219 16 A C 2.282 179.872 177.584 0.010 0.000 1.191 16 A CA 2.109 54.143 52.037 -0.004 0.000 0.638 16 A CB -0.474 18.536 19.000 0.018 0.000 0.823 16 A HN 0.745 nan 8.150 nan 0.000 0.451 17 E N -0.273 119.963 120.200 0.061 0.000 2.051 17 E HA -0.131 4.220 4.350 0.001 0.000 0.192 17 E C 2.412 178.973 176.600 -0.064 0.000 0.991 17 E CA 1.312 57.771 56.400 0.099 0.000 0.799 17 E CB -0.176 29.738 29.700 0.357 0.000 0.748 17 E HN 0.643 nan 8.360 nan 0.000 0.449 18 S N 1.217 116.737 115.700 -0.300 0.000 2.368 18 S HA -0.252 4.218 4.470 0.001 0.000 0.226 18 S C 1.837 176.313 174.600 -0.207 0.000 1.044 18 S CA 1.627 59.522 58.200 -0.508 0.000 1.062 18 S CB -0.382 62.507 63.200 -0.518 0.000 0.931 18 S HN 0.317 nan 8.310 nan 0.000 0.440 19 E N 0.734 120.865 120.200 -0.114 0.000 2.047 19 E HA -0.118 4.232 4.350 0.001 0.000 0.191 19 E C 2.361 178.956 176.600 -0.009 0.000 0.987 19 E CA 0.729 57.102 56.400 -0.045 0.000 0.799 19 E CB -0.177 29.509 29.700 -0.025 0.000 0.752 19 E HN 0.342 nan 8.360 nan 0.000 0.449 20 R N 0.833 121.337 120.500 0.007 0.000 2.105 20 R HA -0.148 4.192 4.340 0.001 0.000 0.239 20 R C 2.294 178.652 176.300 0.096 0.000 1.135 20 R CA 1.153 57.280 56.100 0.045 0.000 0.967 20 R CB -0.172 30.161 30.300 0.055 0.000 0.861 20 R HN 0.175 nan 8.270 nan 0.000 0.442 21 I N 0.174 120.793 120.570 0.080 0.000 2.163 21 I HA -0.229 3.942 4.170 0.001 0.000 0.240 21 I C 2.334 178.547 176.117 0.160 0.000 1.081 21 I CA 1.267 62.661 61.300 0.157 0.000 1.353 21 I CB -0.336 37.641 38.000 -0.037 0.000 1.054 21 I HN 0.267 nan 8.210 nan 0.000 0.407 22 A N -0.378 122.461 122.820 0.031 0.000 2.186 22 A HA -0.252 4.069 4.320 0.001 0.000 0.219 22 A C 1.969 179.574 177.584 0.034 0.000 1.159 22 A CA 1.856 53.902 52.037 0.016 0.000 0.680 22 A CB -0.499 18.492 19.000 -0.015 0.000 0.787 22 A HN 0.453 nan 8.150 nan 0.000 0.467 23 D N -0.684 119.743 120.400 0.045 0.000 2.320 23 D HA -0.002 4.639 4.640 0.001 0.000 0.228 23 D C 2.270 178.561 176.300 -0.016 0.000 0.978 23 D CA 1.427 55.435 54.000 0.015 0.000 0.905 23 D CB 0.069 40.877 40.800 0.013 0.000 1.051 23 D HN 0.357 nan 8.370 nan 0.000 0.471 24 R N -0.135 120.362 120.500 -0.004 0.000 2.313 24 R HA 0.130 4.470 4.340 0.001 0.000 0.199 24 R C 0.013 175.914 176.300 -0.665 0.000 0.958 24 R CA 0.382 56.329 56.100 -0.255 0.000 1.047 24 R CB -0.946 29.218 30.300 -0.226 0.000 0.955 24 R HN 0.145 nan 8.270 nan 0.000 0.481 25 F N -1.349 118.580 119.950 -0.034 0.000 3.051 25 F HA 0.377 4.899 4.527 -0.010 0.000 0.363 25 F C 1.109 176.880 175.800 -0.049 0.000 1.257 25 F CA -0.838 57.139 58.000 -0.038 0.000 1.126 25 F CB 1.436 40.412 39.000 -0.040 0.000 1.476 25 F HN 0.100 nan 8.300 nan 0.000 0.576 26 K N 0.573 121.007 120.400 0.056 0.000 2.025 26 K HA -0.078 4.242 4.320 0.001 0.000 0.207 26 K C 1.020 177.630 176.600 0.017 0.000 1.049 26 K CA 1.795 58.094 56.287 0.021 0.000 0.933 26 K CB -1.279 31.218 32.500 -0.005 0.000 0.714 26 K HN 0.720 nan 8.250 nan 0.000 0.438 27 N N 1.836 120.555 118.700 0.032 0.000 2.558 27 N HA 0.243 4.983 4.740 0.001 0.000 0.281 27 N C -0.004 175.505 175.510 -0.002 0.000 1.219 27 N CA -0.530 52.523 53.050 0.005 0.000 0.942 27 N CB 0.113 38.605 38.487 0.009 0.000 1.241 27 N HN 0.289 nan 8.380 nan 0.000 0.511 28 R N -0.268 120.226 120.500 -0.010 0.000 2.686 28 R HA 0.592 4.933 4.340 0.001 0.000 0.286 28 R C -1.181 175.024 176.300 -0.159 0.000 0.969 28 R CA -0.876 55.191 56.100 -0.055 0.000 0.898 28 R CB 1.221 31.500 30.300 -0.035 0.000 1.183 28 R HN 0.278 nan 8.270 nan 0.000 0.456 29 I N 4.364 124.820 120.570 -0.189 0.000 2.354 29 I HA 0.295 4.466 4.170 0.001 0.000 0.292 29 I C -1.946 174.080 176.117 -0.151 0.000 0.989 29 I CA -1.983 59.138 61.300 -0.299 0.000 1.188 29 I CB 2.259 40.072 38.000 -0.311 0.000 1.342 29 I HN 0.207 nan 8.210 nan 0.000 0.457 30 P HA 0.192 nan 4.420 nan 0.000 0.287 30 P C -0.842 176.538 177.300 0.133 0.000 1.307 30 P CA -0.145 62.960 63.100 0.010 0.000 0.777 30 P CB 1.357 32.997 31.700 -0.100 0.000 0.883 31 V N 5.768 125.740 119.914 0.098 0.000 2.555 31 V HA 0.367 4.488 4.120 0.001 0.000 0.302 31 V C 0.382 176.443 176.094 -0.054 0.000 1.038 31 V CA -0.782 61.531 62.300 0.021 0.000 0.887 31 V CB 2.180 33.975 31.823 -0.048 0.000 0.991 31 V HN 0.408 nan 8.190 nan 0.000 0.434 32 I N 3.566 123.975 120.570 -0.269 0.000 2.330 32 I HA 0.330 4.501 4.170 0.001 0.000 0.289 32 I C -0.169 175.909 176.117 -0.066 0.000 1.001 32 I CA -0.133 60.932 61.300 -0.392 0.000 1.193 32 I CB 1.208 38.689 38.000 -0.865 0.000 1.345 32 I HN 0.673 nan 8.210 nan 0.000 0.461 33 C N 7.817 127.203 119.300 0.143 0.000 2.293 33 C HA 0.572 5.032 4.460 0.001 0.000 0.323 33 C C -0.035 175.140 174.990 0.309 0.000 1.240 33 C CA -0.208 58.963 59.018 0.254 0.000 1.497 33 C CB 0.049 27.980 27.740 0.318 0.000 2.171 33 C HN 0.837 nan 8.230 nan 0.000 0.465 34 E N 3.203 123.555 120.200 0.252 0.000 2.299 34 E HA 0.327 4.678 4.350 0.001 0.000 0.265 34 E C -1.147 175.401 176.600 -0.085 0.000 0.911 34 E CA -0.847 55.652 56.400 0.165 0.000 0.789 34 E CB 1.961 31.744 29.700 0.139 0.000 1.246 34 E HN 0.607 nan 8.360 nan 0.000 0.427 35 K N 0.899 121.112 120.400 -0.313 0.000 2.326 35 K HA 0.275 4.596 4.320 0.001 0.000 0.275 35 K C -0.479 175.890 176.600 -0.385 0.000 1.018 35 K CA -0.242 55.545 56.287 -0.832 0.000 0.962 35 K CB 0.732 32.923 32.500 -0.514 0.000 0.953 35 K HN 0.602 nan 8.250 nan 0.000 0.475 36 A N 4.081 126.685 122.820 -0.360 0.000 2.545 36 A HA 0.008 4.329 4.320 0.001 0.000 0.253 36 A C 0.650 178.171 177.584 -0.104 0.000 1.074 36 A CA -0.077 51.880 52.037 -0.134 0.000 0.760 36 A CB -0.040 18.935 19.000 -0.041 0.000 1.005 36 A HN 0.967 nan 8.150 nan 0.000 0.506 37 E N 2.727 122.883 120.200 -0.073 0.000 2.132 37 E HA -0.270 4.081 4.350 0.001 0.000 0.218 37 E C 1.902 178.478 176.600 -0.041 0.000 1.058 37 E CA 3.048 59.418 56.400 -0.050 0.000 0.882 37 E CB -0.289 29.385 29.700 -0.043 0.000 0.774 37 E HN 0.812 nan 8.360 nan 0.000 0.467 38 K N 0.848 121.225 120.400 -0.040 0.000 2.437 38 K HA 0.310 4.631 4.320 0.001 0.000 0.205 38 K C 0.679 177.272 176.600 -0.011 0.000 1.026 38 K CA 0.339 56.612 56.287 -0.024 0.000 1.153 38 K CB 0.482 32.968 32.500 -0.025 0.000 0.863 38 K HN 0.096 nan 8.250 nan 0.000 0.502 39 S N -0.088 115.604 115.700 -0.014 0.000 2.592 39 S HA 0.412 4.883 4.470 0.001 0.000 0.271 39 S C 1.370 175.982 174.600 0.020 0.000 1.326 39 S CA 0.441 58.650 58.200 0.014 0.000 1.024 39 S CB 0.803 64.009 63.200 0.010 0.000 0.921 39 S HN 0.637 nan 8.310 nan 0.000 0.527 40 D N 2.783 123.209 120.400 0.043 0.000 2.201 40 D HA 0.163 4.804 4.640 0.001 0.000 0.209 40 D C 1.113 177.446 176.300 0.055 0.000 0.961 40 D CA 0.801 54.826 54.000 0.042 0.000 0.861 40 D CB -0.822 40.003 40.800 0.042 0.000 0.997 40 D HN 0.812 nan 8.370 nan 0.000 0.486 41 I N -1.624 118.994 120.570 0.080 0.000 3.279 41 I HA 0.222 4.393 4.170 0.001 0.000 0.294 41 I C -2.342 173.847 176.117 0.120 0.000 1.263 41 I CA -1.328 60.034 61.300 0.104 0.000 1.389 41 I CB -0.621 37.470 38.000 0.152 0.000 1.329 41 I HN -0.054 nan 8.210 nan 0.000 0.594 42 P HA -0.015 nan 4.420 nan 0.000 0.265 42 P C -0.878 176.529 177.300 0.179 0.000 1.187 42 P CA 0.233 63.398 63.100 0.108 0.000 0.766 42 P CB 0.396 32.137 31.700 0.068 0.000 0.820 43 E N 3.048 123.329 120.200 0.134 0.000 2.151 43 E HA 0.334 4.685 4.350 0.001 0.000 0.275 43 E C -0.717 175.968 176.600 0.142 0.000 0.936 43 E CA -0.573 55.924 56.400 0.161 0.000 0.777 43 E CB 0.601 30.355 29.700 0.090 0.000 1.108 43 E HN 0.333 nan 8.360 nan 0.000 0.401 44 I N 3.674 124.356 120.570 0.187 0.000 2.488 44 I HA 0.081 4.252 4.170 0.001 0.000 0.299 44 I C 0.980 177.170 176.117 0.122 0.000 0.984 44 I CA -0.498 60.879 61.300 0.128 0.000 1.250 44 I CB 1.298 39.375 38.000 0.129 0.000 1.389 44 I HN 0.630 nan 8.210 nan 0.000 0.488 45 D N 3.497 123.945 120.400 0.081 0.000 2.339 45 D HA -0.010 4.631 4.640 0.001 0.000 0.217 45 D C 0.178 176.514 176.300 0.061 0.000 1.050 45 D CA 0.133 54.178 54.000 0.076 0.000 0.856 45 D CB 0.232 41.066 40.800 0.057 0.000 0.922 45 D HN 0.175 nan 8.370 nan 0.000 0.518 46 K N 1.589 122.014 120.400 0.042 0.000 2.267 46 K HA 0.223 4.543 4.320 0.001 0.000 0.282 46 K C 1.104 177.703 176.600 -0.002 0.000 1.078 46 K CA -0.201 56.065 56.287 -0.036 0.000 0.903 46 K CB 1.579 34.028 32.500 -0.086 0.000 1.111 46 K HN 0.300 nan 8.250 nan 0.000 0.475 47 R N 0.728 121.202 120.500 -0.044 0.000 2.521 47 R HA 0.210 4.551 4.340 0.001 0.000 0.289 47 R C -0.103 176.147 176.300 -0.083 0.000 0.936 47 R CA -0.361 55.783 56.100 0.074 0.000 1.089 47 R CB 0.547 30.906 30.300 0.097 0.000 1.348 47 R HN 0.084 nan 8.270 nan 0.000 0.536 48 K N 1.640 121.835 120.400 -0.342 0.000 2.264 48 K HA 0.260 4.580 4.320 0.001 0.000 0.277 48 K C -1.501 174.825 176.600 -0.455 0.000 1.067 48 K CA -0.350 55.723 56.287 -0.357 0.000 0.900 48 K CB 0.914 33.218 32.500 -0.327 0.000 1.124 48 K HN -0.057 nan 8.250 nan 0.000 0.469 49 Y N 1.820 122.083 120.300 -0.062 0.000 2.409 49 Y HA 0.317 4.872 4.550 0.009 0.000 0.343 49 Y C -0.333 175.552 175.900 -0.025 0.000 0.973 49 Y CA -1.202 56.900 58.100 0.004 0.000 1.064 49 Y CB 1.258 39.819 38.460 0.168 0.000 1.207 49 Y HN 0.289 nan 8.280 nan 0.000 0.452 50 L N 4.597 125.855 121.223 0.058 0.000 2.264 50 L HA 0.505 4.846 4.340 0.001 0.000 0.287 50 L C -0.474 176.418 176.870 0.037 0.000 1.039 50 L CA -0.624 54.187 54.840 -0.049 0.000 0.829 50 L CB 0.837 42.771 42.059 -0.208 0.000 1.211 50 L HN 0.490 nan 8.230 nan 0.000 0.427 51 V N 3.314 123.255 119.914 0.046 0.000 2.581 51 V HA 0.768 4.889 4.120 0.001 0.000 0.303 51 V C -2.574 173.526 176.094 0.009 0.000 1.041 51 V CA -2.446 59.897 62.300 0.071 0.000 0.907 51 V CB 1.675 33.565 31.823 0.111 0.000 0.994 51 V HN 0.507 nan 8.190 nan 0.000 0.442 52 P HA 0.307 nan 4.420 nan 0.000 0.271 52 P C 0.747 178.043 177.300 -0.008 0.000 1.216 52 P CA 0.324 63.429 63.100 0.008 0.000 0.776 52 P CB 1.295 33.010 31.700 0.025 0.000 0.881 53 A N 2.838 125.642 122.820 -0.026 0.000 1.986 53 A HA -0.209 4.112 4.320 0.001 0.000 0.220 53 A C 1.459 179.039 177.584 -0.007 0.000 1.171 53 A CA 1.883 53.900 52.037 -0.032 0.000 0.640 53 A CB -0.980 17.999 19.000 -0.035 0.000 0.811 53 A HN 0.461 nan 8.150 nan 0.000 0.451 54 D N -1.206 119.196 120.400 0.003 0.000 2.339 54 D HA 0.175 4.816 4.640 0.001 0.000 0.217 54 D C 0.329 176.640 176.300 0.019 0.000 1.050 54 D CA -0.203 53.803 54.000 0.010 0.000 0.856 54 D CB -0.168 40.637 40.800 0.008 0.000 0.922 54 D HN 0.360 nan 8.370 nan 0.000 0.518 55 L N 1.382 122.622 121.223 0.028 0.000 2.461 55 L HA 0.161 4.502 4.340 0.001 0.000 0.272 55 L C 0.640 177.538 176.870 0.046 0.000 1.197 55 L CA 0.313 55.183 54.840 0.051 0.000 0.836 55 L CB 0.676 42.787 42.059 0.087 0.000 1.105 55 L HN -0.010 nan 8.230 nan 0.000 0.477 56 T N 0.903 115.490 114.554 0.055 0.000 2.945 56 T HA 0.429 4.780 4.350 0.001 0.000 0.286 56 T C 1.170 175.915 174.700 0.074 0.000 1.025 56 T CA -0.489 61.639 62.100 0.045 0.000 1.039 56 T CB 1.286 70.171 68.868 0.028 0.000 1.068 56 T HN 0.348 nan 8.240 nan 0.000 0.497 57 V N 2.276 122.220 119.914 0.051 0.000 2.233 57 V HA -0.069 4.052 4.120 0.001 0.000 0.247 57 V C 2.978 179.130 176.094 0.096 0.000 1.050 57 V CA 2.684 65.023 62.300 0.065 0.000 1.010 57 V CB -1.557 30.279 31.823 0.023 0.000 0.637 57 V HN 1.149 nan 8.190 nan 0.000 0.444 58 G N -1.018 107.814 108.800 0.054 0.000 2.547 58 G HA2 -0.353 3.607 3.960 0.001 0.000 0.221 58 G HA3 -0.353 3.607 3.960 0.001 0.000 0.221 58 G C 1.463 176.398 174.900 0.058 0.000 1.140 58 G CA 1.334 46.458 45.100 0.041 0.000 0.760 58 G HN 0.620 nan 8.290 nan 0.000 0.583 59 Q N -1.128 118.711 119.800 0.065 0.000 2.123 59 Q HA 0.048 4.389 4.340 0.001 0.000 0.199 59 Q C 2.264 178.333 176.000 0.115 0.000 0.966 59 Q CA 0.837 56.687 55.803 0.078 0.000 0.845 59 Q CB -0.202 28.568 28.738 0.053 0.000 0.907 59 Q HN 0.531 nan 8.270 nan 0.000 0.439 60 F N 0.760 120.701 119.950 -0.015 0.000 2.171 60 F HA -0.197 4.331 4.527 0.001 0.000 0.300 60 F C 2.026 177.762 175.800 -0.106 0.000 1.090 60 F CA 0.881 58.836 58.000 -0.075 0.000 1.293 60 F CB -0.026 38.915 39.000 -0.099 0.000 1.013 60 F HN -0.195 nan 8.300 nan 0.000 0.486 61 V N -0.427 119.531 119.914 0.073 0.000 2.343 61 V HA -0.329 3.792 4.120 0.001 0.000 0.247 61 V C 2.075 178.107 176.094 -0.104 0.000 1.051 61 V CA 2.188 64.473 62.300 -0.026 0.000 1.036 61 V CB -0.971 30.861 31.823 0.015 0.000 0.654 61 V HN 0.556 nan 8.190 nan 0.000 0.451 62 Y N 0.433 120.639 120.300 -0.156 0.000 2.207 62 Y HA -0.235 4.316 4.550 0.002 0.000 0.287 62 Y C 2.239 178.014 175.900 -0.209 0.000 1.156 62 Y CA 1.889 59.897 58.100 -0.155 0.000 1.182 62 Y CB -0.387 38.007 38.460 -0.109 0.000 0.979 62 Y HN 0.060 nan 8.280 nan 0.000 0.521 63 V N 0.384 120.101 119.914 -0.329 0.000 2.244 63 V HA -0.311 3.810 4.120 0.001 0.000 0.244 63 V C 2.387 178.178 176.094 -0.506 0.000 1.042 63 V CA 1.886 63.905 62.300 -0.469 0.000 1.006 63 V CB -0.712 30.812 31.823 -0.497 0.000 0.641 63 V HN 0.401 nan 8.190 nan 0.000 0.446 64 I N -0.138 120.079 120.570 -0.588 0.000 2.399 64 I HA -0.236 3.935 4.170 0.001 0.000 0.254 64 I C 2.553 178.409 176.117 -0.436 0.000 1.146 64 I CA 1.549 62.518 61.300 -0.551 0.000 1.412 64 I CB -1.320 36.295 38.000 -0.641 0.000 1.076 64 I HN 0.338 nan 8.210 nan 0.000 0.432 65 R N 1.023 121.291 120.500 -0.387 0.000 2.075 65 R HA -0.178 4.163 4.340 0.001 0.000 0.230 65 R C 2.331 178.453 176.300 -0.296 0.000 1.140 65 R CA 1.655 57.569 56.100 -0.310 0.000 0.928 65 R CB -0.210 29.929 30.300 -0.269 0.000 0.834 65 R HN 0.303 nan 8.270 nan 0.000 0.429 66 K N -0.087 120.082 120.400 -0.384 0.000 2.063 66 K HA -0.206 4.115 4.320 0.001 0.000 0.208 66 K C 2.175 178.638 176.600 -0.228 0.000 1.048 66 K CA 1.513 57.608 56.287 -0.320 0.000 0.928 66 K CB -0.187 32.059 32.500 -0.422 0.000 0.713 66 K HN 0.001 nan 8.250 nan 0.000 0.442 67 R N 1.378 121.732 120.500 -0.243 0.000 2.103 67 R HA -0.116 4.225 4.340 0.001 0.000 0.242 67 R C 1.810 178.032 176.300 -0.130 0.000 1.142 67 R CA 1.657 57.656 56.100 -0.169 0.000 0.960 67 R CB -0.204 29.991 30.300 -0.175 0.000 0.858 67 R HN 0.425 nan 8.270 nan 0.000 0.439 68 I N -2.561 117.917 120.570 -0.154 0.000 3.889 68 I HA 0.222 4.393 4.170 0.001 0.000 0.332 68 I C 0.049 176.115 176.117 -0.085 0.000 1.493 68 I CA -0.318 60.923 61.300 -0.099 0.000 1.158 68 I CB 0.023 37.965 38.000 -0.096 0.000 1.117 68 I HN 0.149 nan 8.210 nan 0.000 0.411 69 M N 2.154 121.693 119.600 -0.102 0.000 2.217 69 M HA -0.199 4.282 4.480 0.001 0.000 0.187 69 M C -1.275 174.981 176.300 -0.074 0.000 0.642 69 M CA 0.628 55.876 55.300 -0.086 0.000 0.450 69 M CB -0.397 32.168 32.600 -0.058 0.000 1.039 69 M HN 0.532 nan 8.290 nan 0.000 0.916 70 L N 3.385 124.551 121.223 -0.096 0.000 2.360 70 L HA 0.344 4.685 4.340 0.001 0.000 0.276 70 L C -1.672 175.158 176.870 -0.065 0.000 1.121 70 L CA -1.573 53.219 54.840 -0.079 0.000 0.845 70 L CB 0.855 42.850 42.059 -0.106 0.000 1.143 70 L HN 0.254 nan 8.230 nan 0.000 0.452 71 P HA 0.048 nan 4.420 nan 0.000 0.262 71 P C -1.828 175.450 177.300 -0.037 0.000 1.199 71 P CA -0.957 62.123 63.100 -0.034 0.000 0.763 71 P CB 0.175 31.862 31.700 -0.022 0.000 0.790 72 P HA -0.302 nan 4.420 nan 0.000 0.218 72 P C 1.317 178.602 177.300 -0.025 0.000 1.150 72 P CA 2.079 65.164 63.100 -0.025 0.000 0.841 72 P CB -0.171 31.523 31.700 -0.009 0.000 0.784 73 E N 0.742 120.931 120.200 -0.019 0.000 2.031 73 E HA -0.090 4.261 4.350 0.001 0.000 0.193 73 E C 1.546 178.134 176.600 -0.020 0.000 0.994 73 E CA 1.741 58.133 56.400 -0.013 0.000 0.800 73 E CB -1.477 28.219 29.700 -0.006 0.000 0.752 73 E HN 0.538 nan 8.360 nan 0.000 0.447 74 K N 0.040 120.424 120.400 -0.027 0.000 2.336 74 K HA 0.676 4.997 4.320 0.001 0.000 0.262 74 K C 0.426 176.978 176.600 -0.082 0.000 0.992 74 K CA 0.162 56.428 56.287 -0.035 0.000 0.927 74 K CB 0.267 32.750 32.500 -0.029 0.000 0.956 74 K HN 1.106 nan 8.250 nan 0.000 0.495 75 A N 0.475 123.230 122.820 -0.110 0.000 2.294 75 A HA 0.876 5.197 4.320 0.001 0.000 0.330 75 A C -0.339 176.995 177.584 -0.417 0.000 1.133 75 A CA -0.639 51.227 52.037 -0.285 0.000 0.836 75 A CB 0.750 19.585 19.000 -0.275 0.000 1.190 75 A HN 1.255 nan 8.150 nan 0.000 0.492 76 I N -0.138 119.993 120.570 -0.732 0.000 2.752 76 I HA 0.705 4.876 4.170 0.001 0.000 0.295 76 I C -2.087 173.517 176.117 -0.855 0.000 1.219 76 I CA -0.762 60.204 61.300 -0.557 0.000 1.030 76 I CB 1.668 39.516 38.000 -0.253 0.000 1.259 76 I HN 0.570 nan 8.210 nan 0.000 0.423 77 F N 6.609 126.575 119.950 0.027 0.000 2.578 77 F HA 0.573 5.101 4.527 0.002 0.000 0.311 77 F C -0.347 175.309 175.800 -0.239 0.000 1.094 77 F CA -0.603 57.299 58.000 -0.164 0.000 0.923 77 F CB 1.884 40.714 39.000 -0.283 0.000 1.230 77 F HN 0.118 nan 8.300 nan 0.000 0.450 78 I N 2.651 123.122 120.570 -0.164 0.000 2.392 78 I HA 0.446 4.617 4.170 0.001 0.000 0.295 78 I C -1.159 174.692 176.117 -0.443 0.000 0.985 78 I CA -0.531 60.687 61.300 -0.135 0.000 1.221 78 I CB 1.395 39.397 38.000 0.002 0.000 1.366 78 I HN 0.415 nan 8.210 nan 0.000 0.467 79 F N 4.746 124.755 119.950 0.098 0.000 2.563 79 F HA 0.573 5.101 4.527 0.001 0.000 0.316 79 F C -0.460 175.336 175.800 -0.006 0.000 1.076 79 F CA -0.870 57.152 58.000 0.035 0.000 0.921 79 F CB 2.018 41.038 39.000 0.032 0.000 1.209 79 F HN -0.077 nan 8.300 nan 0.000 0.462 80 V N 1.108 121.099 119.914 0.128 0.000 2.419 80 V HA 0.448 4.569 4.120 0.001 0.000 0.287 80 V C 0.056 176.097 176.094 -0.089 0.000 1.017 80 V CA -0.965 61.316 62.300 -0.032 0.000 0.844 80 V CB 0.496 32.199 31.823 -0.201 0.000 1.011 80 V HN 1.001 nan 8.190 nan 0.000 0.429 81 N N 2.789 121.480 118.700 -0.014 0.000 2.688 81 N HA -0.229 4.512 4.740 0.001 0.000 0.258 81 N C 0.517 176.024 175.510 -0.005 0.000 1.016 81 N CA 1.078 54.121 53.050 -0.012 0.000 0.747 81 N CB -1.827 36.652 38.487 -0.013 0.000 0.895 81 N HN 1.018 nan 8.380 nan 0.000 0.543 82 D N -2.675 117.731 120.400 0.009 0.000 3.046 82 D HA -0.122 4.519 4.640 0.001 0.000 0.210 82 D C -0.065 176.290 176.300 0.091 0.000 1.124 82 D CA 2.024 56.015 54.000 -0.015 0.000 0.986 82 D CB -1.643 39.132 40.800 -0.042 0.000 1.118 82 D HN 0.992 nan 8.370 nan 0.000 0.416 83 T N 0.848 115.476 114.554 0.123 0.000 2.794 83 T HA 0.519 4.870 4.350 0.001 0.000 0.280 83 T C 0.173 174.978 174.700 0.176 0.000 0.987 83 T CA -0.592 61.573 62.100 0.109 0.000 0.993 83 T CB 1.939 70.801 68.868 -0.009 0.000 0.939 83 T HN 0.055 nan 8.240 nan 0.000 0.449 84 L N 7.471 128.776 121.223 0.138 0.000 2.315 84 L HA 0.419 4.760 4.340 0.001 0.000 0.278 84 L C -1.988 174.858 176.870 -0.039 0.000 1.088 84 L CA -1.651 53.170 54.840 -0.031 0.000 0.899 84 L CB 0.235 42.261 42.059 -0.055 0.000 1.277 84 L HN 0.361 nan 8.230 nan 0.000 0.431 85 P HA 0.269 nan 4.420 nan 0.000 0.272 85 P C -2.729 174.562 177.300 -0.016 0.000 1.223 85 P CA -1.077 62.012 63.100 -0.018 0.000 0.784 85 P CB -0.035 31.653 31.700 -0.019 0.000 0.923 86 P HA 0.040 nan 4.420 nan 0.000 0.279 86 P C 1.097 178.404 177.300 0.012 0.000 1.239 86 P CA -0.107 62.998 63.100 0.009 0.000 0.789 86 P CB 0.406 32.114 31.700 0.013 0.000 0.933 87 T N -0.623 113.941 114.554 0.017 0.000 2.918 87 T HA -0.171 4.180 4.350 0.001 0.000 0.271 87 T C 1.538 176.247 174.700 0.016 0.000 1.104 87 T CA 1.248 63.360 62.100 0.019 0.000 1.114 87 T CB -0.671 68.209 68.868 0.020 0.000 0.855 87 T HN 0.422 nan 8.240 nan 0.000 0.518 88 A N 1.022 123.850 122.820 0.013 0.000 2.178 88 A HA 0.704 5.025 4.320 0.001 0.000 0.211 88 A C 1.540 179.133 177.584 0.015 0.000 1.157 88 A CA 0.262 52.306 52.037 0.011 0.000 0.780 88 A CB -0.669 18.336 19.000 0.009 0.000 0.828 88 A HN 0.807 nan 8.150 nan 0.000 0.476 89 A N 0.335 123.165 122.820 0.017 0.000 2.520 89 A HA 0.475 4.796 4.320 0.001 0.000 0.245 89 A C 0.140 177.736 177.584 0.021 0.000 1.072 89 A CA -0.038 52.011 52.037 0.021 0.000 0.761 89 A CB -0.224 18.790 19.000 0.023 0.000 1.004 89 A HN 0.455 nan 8.150 nan 0.000 0.499 90 L N 3.444 124.681 121.223 0.023 0.000 2.350 90 L HA 0.158 4.499 4.340 0.001 0.000 0.275 90 L C 1.320 178.204 176.870 0.022 0.000 1.099 90 L CA -0.842 54.011 54.840 0.021 0.000 0.808 90 L CB 0.849 42.920 42.059 0.021 0.000 1.149 90 L HN 0.743 nan 8.230 nan 0.000 0.442 91 M N 0.806 120.411 119.600 0.009 0.000 2.213 91 M HA -0.131 4.350 4.480 0.001 0.000 0.263 91 M C 2.361 178.683 176.300 0.035 0.000 1.062 91 M CA 1.580 56.878 55.300 -0.004 0.000 1.105 91 M CB -1.089 31.484 32.600 -0.045 0.000 1.385 91 M HN 0.903 nan 8.290 nan 0.000 0.417 92 S N 0.852 116.566 115.700 0.023 0.000 2.368 92 S HA -0.075 4.396 4.470 0.001 0.000 0.225 92 S C 2.162 176.824 174.600 0.103 0.000 1.030 92 S CA 1.269 59.492 58.200 0.037 0.000 0.999 92 S CB -0.681 62.525 63.200 0.009 0.000 0.844 92 S HN 0.429 nan 8.310 nan 0.000 0.459 93 A N 2.184 125.049 122.820 0.075 0.000 1.877 93 A HA 0.066 4.387 4.320 0.001 0.000 0.216 93 A C 2.269 179.919 177.584 0.109 0.000 1.186 93 A CA 1.573 53.657 52.037 0.079 0.000 0.620 93 A CB -0.936 18.098 19.000 0.056 0.000 0.822 93 A HN 0.614 nan 8.150 nan 0.000 0.443 94 I N -2.051 118.593 120.570 0.123 0.000 2.286 94 I HA -0.271 3.899 4.170 0.001 0.000 0.248 94 I C 2.460 178.701 176.117 0.207 0.000 1.115 94 I CA 1.768 63.173 61.300 0.175 0.000 1.392 94 I CB -0.474 37.595 38.000 0.115 0.000 1.065 94 I HN 0.544 nan 8.210 nan 0.000 0.418 95 Y N 1.876 122.204 120.300 0.048 0.000 2.145 95 Y HA -0.313 4.239 4.550 0.003 0.000 0.286 95 Y C 2.702 178.621 175.900 0.032 0.000 1.145 95 Y CA 1.789 59.913 58.100 0.039 0.000 1.148 95 Y CB -0.242 38.221 38.460 0.006 0.000 0.981 95 Y HN 0.149 nan 8.280 nan 0.000 0.507 96 Q N -0.051 119.840 119.800 0.152 0.000 2.096 96 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 96 Q C 1.993 177.937 176.000 -0.094 0.000 0.982 96 Q CA 2.094 57.910 55.803 0.022 0.000 0.850 96 Q CB -0.173 28.605 28.738 0.068 0.000 0.901 96 Q HN 0.631 nan 8.270 nan 0.000 0.422 97 E N -0.909 119.234 120.200 -0.096 0.000 2.358 97 E HA -0.071 4.280 4.350 0.001 0.000 0.195 97 E C 0.740 177.000 176.600 -0.567 0.000 1.010 97 E CA 0.573 56.793 56.400 -0.300 0.000 0.856 97 E CB 0.364 29.890 29.700 -0.289 0.000 0.795 97 E HN 0.417 nan 8.360 nan 0.000 0.504 98 H N -0.278 118.765 119.070 -0.045 0.000 3.480 98 H HA 0.083 4.640 4.556 0.001 0.000 0.257 98 H C -0.219 175.076 175.328 -0.054 0.000 1.196 98 H CA -0.160 55.873 56.048 -0.026 0.000 1.100 98 H CB 0.383 30.158 29.762 0.022 0.000 1.683 98 H HN 0.055 nan 8.280 nan 0.000 0.702 99 K N 1.814 122.129 120.400 -0.141 0.000 2.485 99 K HA 0.029 4.349 4.320 0.001 0.000 0.277 99 K C -0.355 176.236 176.600 -0.014 0.000 0.990 99 K CA 0.006 56.157 56.287 -0.227 0.000 0.994 99 K CB 1.219 33.212 32.500 -0.846 0.000 0.906 99 K HN -0.087 nan 8.250 nan 0.000 0.488 100 D N 1.297 121.791 120.400 0.158 0.000 2.358 100 D HA 0.126 4.767 4.640 0.001 0.000 0.244 100 D C 1.285 177.704 176.300 0.199 0.000 1.163 100 D CA 0.385 54.536 54.000 0.251 0.000 0.945 100 D CB 1.115 42.223 40.800 0.514 0.000 1.152 100 D HN 0.605 nan 8.370 nan 0.000 0.451 101 K N 1.247 121.784 120.400 0.228 0.000 2.360 101 K HA -0.134 4.187 4.320 0.001 0.000 0.201 101 K C 1.191 178.022 176.600 0.384 0.000 1.046 101 K CA 2.009 58.450 56.287 0.258 0.000 0.945 101 K CB -0.871 31.772 32.500 0.238 0.000 0.750 101 K HN 0.747 nan 8.250 nan 0.000 0.464 102 D N -3.177 117.458 120.400 0.392 0.000 2.355 102 D HA 0.196 4.836 4.640 0.001 0.000 0.218 102 D C 1.260 177.589 176.300 0.048 0.000 1.004 102 D CA 0.964 55.045 54.000 0.135 0.000 0.880 102 D CB 0.210 41.121 40.800 0.186 0.000 0.911 102 D HN 0.551 nan 8.370 nan 0.000 0.528 103 G N -1.206 107.641 108.800 0.078 0.000 2.238 103 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 103 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 103 G C 0.075 174.899 174.900 -0.126 0.000 0.996 103 G CA -0.163 44.891 45.100 -0.077 0.000 0.632 103 G HN 0.287 nan 8.290 nan 0.000 0.503 104 F N -0.084 119.922 119.950 0.092 0.000 2.375 104 F HA 0.781 5.307 4.527 -0.002 0.000 0.317 104 F C 0.456 176.241 175.800 -0.025 0.000 1.124 104 F CA -0.883 57.094 58.000 -0.038 0.000 1.050 104 F CB 1.232 40.021 39.000 -0.351 0.000 1.314 104 F HN 0.120 nan 8.300 nan 0.000 0.511 105 L N 1.731 123.027 121.223 0.122 0.000 2.319 105 L HA 0.455 4.796 4.340 0.001 0.000 0.281 105 L C -1.769 175.074 176.870 -0.045 0.000 1.005 105 L CA -0.599 54.310 54.840 0.115 0.000 0.828 105 L CB 0.342 42.505 42.059 0.173 0.000 1.227 105 L HN 0.346 nan 8.230 nan 0.000 0.415 106 Y N 4.532 124.894 120.300 0.104 0.000 2.341 106 Y HA 0.610 5.162 4.550 0.004 0.000 0.340 106 Y C 0.163 176.089 175.900 0.043 0.000 0.997 106 Y CA -0.414 57.728 58.100 0.070 0.000 1.149 106 Y CB 1.441 39.955 38.460 0.091 0.000 1.171 106 Y HN 0.374 nan 8.280 nan 0.000 0.494 107 V N 2.570 122.564 119.914 0.134 0.000 2.919 107 V HA 0.663 4.784 4.120 0.001 0.000 0.316 107 V C -0.144 176.061 176.094 0.185 0.000 1.077 107 V CA -0.755 61.607 62.300 0.104 0.000 0.977 107 V CB 2.374 34.177 31.823 -0.033 0.000 1.039 107 V HN 0.761 nan 8.190 nan 0.000 0.441 108 T N 1.944 116.636 114.554 0.230 0.000 2.909 108 T HA 0.683 5.034 4.350 0.001 0.000 0.299 108 T C -1.473 173.450 174.700 0.372 0.000 1.073 108 T CA -0.401 61.851 62.100 0.253 0.000 0.999 108 T CB 1.619 70.612 68.868 0.207 0.000 1.098 108 T HN 0.707 nan 8.240 nan 0.000 0.477 109 Y N -0.114 120.328 120.300 0.237 0.000 2.536 109 Y HA 0.885 5.436 4.550 0.002 0.000 0.347 109 Y C -0.140 175.906 175.900 0.242 0.000 1.000 109 Y CA -1.030 57.199 58.100 0.216 0.000 1.051 109 Y CB 1.528 40.055 38.460 0.112 0.000 1.259 109 Y HN 0.826 nan 8.280 nan 0.000 0.468 110 S N 0.714 116.685 115.700 0.451 0.000 2.694 110 S HA 0.891 5.361 4.470 0.001 0.000 0.273 110 S C -0.767 174.030 174.600 0.328 0.000 1.180 110 S CA -0.458 57.950 58.200 0.346 0.000 0.864 110 S CB 1.036 64.431 63.200 0.326 0.000 1.198 110 S HN 1.601 nan 8.310 nan 0.000 0.499 111 G N 0.000 108.974 108.800 0.291 0.000 5.446 111 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 111 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 111 G CA 0.000 45.248 45.100 0.246 0.000 0.502 111 G HN 0.000 nan 8.290 nan 0.000 0.925