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 1ltg_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 P HA 0.228 nan 4.420 nan 0.000 0.266 2 P C 0.151 177.459 177.300 0.014 0.000 1.180 2 P CA 0.487 63.599 63.100 0.021 0.000 0.765 2 P CB 0.486 32.206 31.700 0.034 0.000 0.806 3 Q N -0.055 119.750 119.800 0.008 0.000 2.350 3 Q HA 0.118 4.458 4.340 -0.000 0.000 0.225 3 Q C 0.326 176.327 176.000 0.001 0.000 0.878 3 Q CA 0.450 56.256 55.803 0.004 0.000 0.935 3 Q CB 0.563 29.302 28.738 0.002 0.000 1.099 3 Q HN 0.728 nan 8.270 nan 0.000 0.527 4 T N -4.382 110.172 114.554 0.000 0.000 2.841 4 T HA 0.322 4.671 4.350 -0.000 0.000 0.296 4 T C 0.634 175.329 174.700 -0.009 0.000 1.166 4 T CA -0.777 61.319 62.100 -0.006 0.000 1.007 4 T CB 0.311 69.174 68.868 -0.009 0.000 1.253 4 T HN 0.053 nan 8.240 nan 0.000 0.511 5 I N 1.047 121.604 120.570 -0.020 0.000 2.315 5 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 5 I C 2.544 178.644 176.117 -0.028 0.000 1.117 5 I CA 2.258 63.538 61.300 -0.033 0.000 1.404 5 I CB -0.232 37.737 38.000 -0.051 0.000 1.071 5 I HN 0.998 nan 8.210 nan 0.000 0.419 6 T N -2.105 112.435 114.554 -0.024 0.000 2.708 6 T HA -0.268 4.082 4.350 -0.000 0.000 0.266 6 T C 1.768 176.465 174.700 -0.005 0.000 1.037 6 T CA 1.556 63.644 62.100 -0.021 0.000 1.146 6 T CB -0.629 68.226 68.868 -0.022 0.000 0.865 6 T HN 0.475 nan 8.240 nan 0.000 0.435 7 E N 0.695 120.895 120.200 -0.000 0.000 2.097 7 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 7 E C 2.147 178.764 176.600 0.029 0.000 1.000 7 E CA 1.168 57.574 56.400 0.009 0.000 0.804 7 E CB -0.286 29.418 29.700 0.006 0.000 0.740 7 E HN 0.593 nan 8.360 nan 0.000 0.454 8 L N -0.177 121.069 121.223 0.038 0.000 2.072 8 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 8 L C 2.488 179.448 176.870 0.150 0.000 1.079 8 L CA 1.185 56.079 54.840 0.089 0.000 0.752 8 L CB -0.222 41.872 42.059 0.058 0.000 0.906 8 L HN 0.319 nan 8.230 nan 0.000 0.436 9 c N -0.473 118.170 118.600 0.072 0.000 2.456 9 c HA -0.056 4.514 4.570 -0.000 0.000 0.279 9 c C 2.927 177.082 174.090 0.108 0.000 1.427 9 c CA 1.037 57.408 56.329 0.070 0.000 1.778 9 c CB -0.970 41.516 42.510 -0.040 0.000 1.842 9 c HN 0.633 nan 8.230 nan 0.000 0.531 10 S N 0.493 116.231 115.700 0.064 0.000 2.419 10 S HA -0.174 4.295 4.470 -0.000 0.000 0.235 10 S C 1.468 176.082 174.600 0.024 0.000 1.019 10 S CA 1.376 59.597 58.200 0.035 0.000 0.982 10 S CB -0.270 62.936 63.200 0.010 0.000 0.789 10 S HN 0.692 nan 8.310 nan 0.000 0.490 11 E N -0.561 119.644 120.200 0.009 0.000 2.489 11 E HA 0.172 4.522 4.350 -0.000 0.000 0.193 11 E C -0.663 175.673 176.600 -0.441 0.000 1.057 11 E CA 0.165 56.431 56.400 -0.223 0.000 0.866 11 E CB 0.212 29.689 29.700 -0.372 0.000 0.916 11 E HN 0.511 nan 8.360 nan 0.000 0.500 12 Y N -0.499 119.850 120.300 0.082 0.000 2.509 12 Y HA 0.426 4.976 4.550 -0.000 0.000 0.341 12 Y C 0.405 176.395 175.900 0.150 0.000 1.038 12 Y CA -1.164 57.032 58.100 0.159 0.000 1.089 12 Y CB 1.152 39.774 38.460 0.271 0.000 1.241 12 Y HN -0.319 nan 8.280 nan 0.000 0.468 13 R N 1.303 121.983 120.500 0.299 0.000 2.390 13 R HA 0.201 4.541 4.340 -0.000 0.000 0.291 13 R C -0.408 176.080 176.300 0.313 0.000 1.070 13 R CA 0.185 56.414 56.100 0.215 0.000 1.014 13 R CB -0.020 30.363 30.300 0.139 0.000 1.007 13 R HN 0.973 nan 8.270 nan 0.000 0.466 14 N N 0.123 118.967 118.700 0.240 0.000 2.862 14 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 14 N C -1.176 174.516 175.510 0.304 0.000 1.116 14 N CA 1.110 54.321 53.050 0.267 0.000 0.727 14 N CB -0.860 37.804 38.487 0.296 0.000 1.083 14 N HN 0.728 nan 8.380 nan 0.000 0.555 15 T N -2.471 112.189 114.554 0.177 0.000 2.952 15 T HA 0.623 4.973 4.350 -0.000 0.000 0.286 15 T C -0.372 174.321 174.700 -0.011 0.000 1.024 15 T CA -0.721 61.386 62.100 0.011 0.000 1.029 15 T CB 2.901 71.725 68.868 -0.074 0.000 1.094 15 T HN 0.187 nan 8.240 nan 0.000 0.515 16 Q N 0.957 120.719 119.800 -0.063 0.000 2.284 16 Q HA 0.416 4.756 4.340 -0.000 0.000 0.269 16 Q C -1.430 174.500 176.000 -0.117 0.000 1.026 16 Q CA -0.895 54.847 55.803 -0.101 0.000 0.831 16 Q CB 1.823 30.481 28.738 -0.134 0.000 1.322 16 Q HN 0.619 nan 8.270 nan 0.000 0.419 17 I N 3.271 123.768 120.570 -0.123 0.000 2.575 17 I HA 0.161 4.331 4.170 -0.000 0.000 0.285 17 I C -0.582 175.462 176.117 -0.122 0.000 1.085 17 I CA 0.349 61.594 61.300 -0.092 0.000 1.403 17 I CB 0.283 38.237 38.000 -0.076 0.000 1.409 17 I HN 0.652 nan 8.210 nan 0.000 0.557 18 Y N 2.882 123.124 120.300 -0.098 0.000 2.391 18 Y HA 0.293 4.843 4.550 -0.000 0.000 0.341 18 Y C 0.292 176.125 175.900 -0.112 0.000 0.965 18 Y CA -0.579 57.477 58.100 -0.073 0.000 1.067 18 Y CB 1.988 40.416 38.460 -0.055 0.000 1.199 18 Y HN 0.403 nan 8.280 nan 0.000 0.450 19 T N 5.359 119.965 114.554 0.086 0.000 2.743 19 T HA 0.302 4.652 4.350 -0.000 0.000 0.292 19 T C 0.906 175.585 174.700 -0.035 0.000 0.972 19 T CA -0.340 61.758 62.100 -0.003 0.000 0.967 19 T CB 0.673 69.535 68.868 -0.010 0.000 0.926 19 T HN 0.480 nan 8.240 nan 0.000 0.459 20 I N 2.279 122.759 120.570 -0.151 0.000 2.512 20 I HA 0.089 4.259 4.170 -0.000 0.000 0.247 20 I C 1.489 177.491 176.117 -0.191 0.000 1.094 20 I CA 0.584 61.696 61.300 -0.312 0.000 1.427 20 I CB -0.802 36.786 38.000 -0.687 0.000 1.149 20 I HN 0.817 nan 8.210 nan 0.000 0.438 21 N N 2.674 121.297 118.700 -0.128 0.000 2.691 21 N HA -0.232 4.508 4.740 -0.000 0.000 0.277 21 N C -0.815 174.689 175.510 -0.010 0.000 1.029 21 N CA 0.526 53.546 53.050 -0.050 0.000 0.798 21 N CB -0.420 38.050 38.487 -0.028 0.000 0.922 21 N HN 0.398 nan 8.380 nan 0.000 0.562 22 D N -0.179 120.240 120.400 0.031 0.000 2.683 22 D HA 0.205 4.845 4.640 -0.000 0.000 0.246 22 D C -1.078 175.410 176.300 0.313 0.000 1.238 22 D CA -0.609 53.485 54.000 0.157 0.000 0.759 22 D CB 1.054 41.969 40.800 0.192 0.000 1.349 22 D HN 0.315 nan 8.370 nan 0.000 0.426 23 K N 0.990 121.544 120.400 0.256 0.000 2.107 23 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 23 K C 0.162 176.886 176.600 0.207 0.000 1.012 23 K CA -0.675 55.739 56.287 0.212 0.000 0.920 23 K CB 0.917 33.478 32.500 0.100 0.000 1.033 23 K HN 0.384 nan 8.250 nan 0.000 0.478 24 I N 2.263 122.873 120.570 0.067 0.000 2.556 24 I HA -0.108 4.062 4.170 -0.000 0.000 0.284 24 I C 1.263 177.362 176.117 -0.031 0.000 1.114 24 I CA -0.205 60.971 61.300 -0.207 0.000 1.418 24 I CB 0.730 38.708 38.000 -0.037 0.000 1.394 24 I HN 0.644 nan 8.210 nan 0.000 0.552 25 L N 5.390 126.523 121.223 -0.149 0.000 2.127 25 L HA 0.111 4.451 4.340 -0.000 0.000 0.203 25 L C 0.739 177.596 176.870 -0.023 0.000 1.080 25 L CA 1.540 56.374 54.840 -0.011 0.000 0.768 25 L CB 0.171 42.224 42.059 -0.011 0.000 0.924 25 L HN 0.566 nan 8.230 nan 0.000 0.444 26 S N -2.211 113.397 115.700 -0.155 0.000 2.599 26 S HA 0.473 4.943 4.470 -0.000 0.000 0.287 26 S C -1.781 172.623 174.600 -0.327 0.000 1.105 26 S CA -0.323 57.752 58.200 -0.208 0.000 0.899 26 S CB 1.860 64.969 63.200 -0.152 0.000 1.100 26 S HN 0.106 nan 8.310 nan 0.000 0.482 27 Y N 1.212 121.179 120.300 -0.555 0.000 2.331 27 Y HA 0.525 5.075 4.550 -0.000 0.000 0.326 27 Y C -1.011 174.707 175.900 -0.304 0.000 1.020 27 Y CA -0.215 57.578 58.100 -0.512 0.000 1.136 27 Y CB 1.207 39.166 38.460 -0.834 0.000 1.157 27 Y HN 0.617 nan 8.280 nan 0.000 0.444 28 T N 5.930 120.076 114.554 -0.680 0.000 2.856 28 T HA 0.398 4.748 4.350 -0.000 0.000 0.283 28 T C -1.319 172.960 174.700 -0.701 0.000 1.008 28 T CA -0.838 60.950 62.100 -0.520 0.000 0.997 28 T CB 1.742 70.435 68.868 -0.291 0.000 0.992 28 T HN 0.673 nan 8.240 nan 0.000 0.454 29 E N 1.383 121.327 120.200 -0.427 0.000 2.246 29 E HA 0.519 4.869 4.350 -0.000 0.000 0.266 29 E C -1.454 175.068 176.600 -0.129 0.000 0.880 29 E CA -0.583 55.644 56.400 -0.288 0.000 0.762 29 E CB 1.554 31.186 29.700 -0.113 0.000 1.180 29 E HN 0.529 nan 8.360 nan 0.000 0.416 30 S N 4.127 119.770 115.700 -0.095 0.000 2.502 30 S HA 0.385 4.855 4.470 -0.000 0.000 0.304 30 S C 0.157 174.738 174.600 -0.032 0.000 1.097 30 S CA -0.669 57.497 58.200 -0.057 0.000 1.045 30 S CB 0.844 64.008 63.200 -0.060 0.000 1.019 30 S HN 0.667 nan 8.310 nan 0.000 0.481 31 M N 3.750 123.339 119.600 -0.018 0.000 2.405 31 M HA 0.602 5.082 4.480 -0.000 0.000 0.292 31 M C 0.372 176.668 176.300 -0.007 0.000 1.111 31 M CA -0.553 54.742 55.300 -0.007 0.000 0.979 31 M CB 0.279 32.879 32.600 0.001 0.000 1.426 31 M HN 0.461 nan 8.290 nan 0.000 0.509 32 A N 1.536 124.348 122.820 -0.013 0.000 2.462 32 A HA 0.574 4.894 4.320 -0.000 0.000 0.243 32 A C 0.871 178.451 177.584 -0.008 0.000 1.076 32 A CA 0.044 52.074 52.037 -0.011 0.000 0.773 32 A CB -0.251 18.740 19.000 -0.015 0.000 1.010 32 A HN 0.633 nan 8.150 nan 0.000 0.493 33 G N 0.802 109.599 108.800 -0.005 0.000 2.202 33 G HA2 0.328 4.288 3.960 -0.000 0.000 0.251 33 G HA3 0.328 4.288 3.960 -0.000 0.000 0.251 33 G C 0.601 175.500 174.900 -0.003 0.000 1.219 33 G CA 0.529 45.627 45.100 -0.003 0.000 0.943 33 G HN 1.030 nan 8.290 nan 0.000 0.465 34 K N 0.094 120.494 120.400 0.000 0.000 3.584 34 K HA -0.204 4.116 4.320 -0.000 0.000 0.300 34 K C 1.144 177.744 176.600 0.001 0.000 1.285 34 K CA 1.537 57.825 56.287 0.002 0.000 1.008 34 K CB -0.600 31.900 32.500 0.000 0.000 1.271 34 K HN 0.425 nan 8.250 nan 0.000 0.447 35 R N 1.763 122.261 120.500 -0.004 0.000 3.335 35 R HA 0.157 4.497 4.340 -0.000 0.000 0.337 35 R C -1.243 175.049 176.300 -0.013 0.000 1.283 35 R CA -0.092 56.002 56.100 -0.010 0.000 1.246 35 R CB 0.426 30.716 30.300 -0.017 0.000 1.464 35 R HN 0.130 nan 8.270 nan 0.000 0.607 36 E N 1.831 122.028 120.200 -0.006 0.000 1.893 36 E HA 0.204 4.554 4.350 -0.000 0.000 0.269 36 E C -0.016 176.578 176.600 -0.011 0.000 1.129 36 E CA 0.072 56.468 56.400 -0.007 0.000 0.904 36 E CB 0.342 30.043 29.700 0.002 0.000 1.077 36 E HN 0.333 nan 8.360 nan 0.000 0.407 37 M N -1.023 118.561 119.600 -0.027 0.000 2.721 37 M HA 0.647 5.127 4.480 -0.000 0.000 0.271 37 M C -1.447 174.807 176.300 -0.076 0.000 1.259 37 M CA -1.210 54.069 55.300 -0.035 0.000 0.835 37 M CB 1.709 34.293 32.600 -0.027 0.000 1.689 37 M HN -0.037 nan 8.290 nan 0.000 0.470 38 V N 2.308 122.171 119.914 -0.085 0.000 2.487 38 V HA 0.608 4.728 4.120 -0.000 0.000 0.298 38 V C -0.771 175.231 176.094 -0.153 0.000 1.028 38 V CA -0.481 61.712 62.300 -0.179 0.000 0.860 38 V CB 2.065 33.813 31.823 -0.126 0.000 0.991 38 V HN 0.725 nan 8.190 nan 0.000 0.427 39 I N 6.411 126.842 120.570 -0.232 0.000 2.441 39 I HA 0.602 4.772 4.170 -0.000 0.000 0.295 39 I C -0.322 175.678 176.117 -0.194 0.000 0.994 39 I CA -0.615 60.594 61.300 -0.151 0.000 1.144 39 I CB 1.756 39.674 38.000 -0.136 0.000 1.314 39 I HN 0.551 nan 8.210 nan 0.000 0.445 40 I N 2.093 122.606 120.570 -0.095 0.000 2.740 40 I HA 0.827 4.997 4.170 -0.000 0.000 0.303 40 I C -0.294 175.743 176.117 -0.134 0.000 1.044 40 I CA -0.467 60.755 61.300 -0.130 0.000 1.064 40 I CB 2.357 40.311 38.000 -0.077 0.000 1.249 40 I HN 0.590 nan 8.210 nan 0.000 0.433 41 T N 0.395 114.807 114.554 -0.237 0.000 2.909 41 T HA 0.673 5.023 4.350 -0.000 0.000 0.299 41 T C -0.936 173.558 174.700 -0.343 0.000 1.073 41 T CA -0.498 61.491 62.100 -0.184 0.000 0.999 41 T CB 1.527 70.325 68.868 -0.117 0.000 1.098 41 T HN 0.432 nan 8.240 nan 0.000 0.477 42 F N 0.985 120.955 119.950 0.034 0.000 2.450 42 F HA 0.578 5.105 4.527 -0.000 0.000 0.328 42 F C 1.894 177.708 175.800 0.022 0.000 1.068 42 F CA -1.171 56.862 58.000 0.055 0.000 1.007 42 F CB 1.617 40.670 39.000 0.088 0.000 1.251 42 F HN 0.639 nan 8.300 nan 0.000 0.492 43 K N 0.121 120.669 120.400 0.247 0.000 2.209 43 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 43 K C 1.903 178.568 176.600 0.108 0.000 1.048 43 K CA 1.468 57.835 56.287 0.134 0.000 0.940 43 K CB -0.104 32.470 32.500 0.123 0.000 0.729 43 K HN 0.723 nan 8.250 nan 0.000 0.451 44 S N -1.121 114.659 115.700 0.133 0.000 2.469 44 S HA -0.046 4.424 4.470 -0.000 0.000 0.238 44 S C 1.468 176.098 174.600 0.050 0.000 0.998 44 S CA 0.982 59.231 58.200 0.082 0.000 0.957 44 S CB -0.036 63.212 63.200 0.079 0.000 0.764 44 S HN 0.506 nan 8.310 nan 0.000 0.514 45 G N 0.709 109.538 108.800 0.048 0.000 2.218 45 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 45 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 45 G C -0.305 174.561 174.900 -0.057 0.000 0.994 45 G CA -0.148 44.952 45.100 -0.001 0.000 0.637 45 G HN 0.545 nan 8.290 nan 0.000 0.505 46 E N 2.012 122.168 120.200 -0.073 0.000 2.324 46 E HA 0.423 4.773 4.350 -0.000 0.000 0.271 46 E C -0.111 176.229 176.600 -0.433 0.000 1.028 46 E CA 0.287 56.495 56.400 -0.321 0.000 0.890 46 E CB 0.848 30.280 29.700 -0.447 0.000 1.004 46 E HN 0.232 nan 8.360 nan 0.000 0.431 47 T N 3.369 117.580 114.554 -0.571 0.000 2.867 47 T HA 0.606 4.955 4.350 -0.000 0.000 0.282 47 T C -0.398 173.897 174.700 -0.675 0.000 1.000 47 T CA -0.357 61.483 62.100 -0.434 0.000 1.042 47 T CB 0.226 68.947 68.868 -0.245 0.000 0.973 47 T HN 0.234 nan 8.240 nan 0.000 0.465 48 F N 1.226 121.170 119.950 -0.010 0.000 2.619 48 F HA 0.459 4.986 4.527 0.000 0.000 0.308 48 F C 0.036 175.832 175.800 -0.007 0.000 1.097 48 F CA -1.155 56.844 58.000 -0.002 0.000 0.953 48 F CB 2.044 41.055 39.000 0.019 0.000 1.287 48 F HN 0.528 nan 8.300 nan 0.000 0.446 49 Q N 0.369 120.293 119.800 0.206 0.000 2.418 49 Q HA 0.916 5.256 4.340 -0.000 0.000 0.276 49 Q C -1.920 174.150 176.000 0.117 0.000 1.081 49 Q CA -1.141 54.727 55.803 0.107 0.000 0.864 49 Q CB 2.581 31.357 28.738 0.063 0.000 1.384 49 Q HN 0.425 nan 8.270 nan 0.000 0.467 50 V N 1.822 121.778 119.914 0.069 0.000 2.378 50 V HA 0.215 4.335 4.120 -0.000 0.000 0.288 50 V C -0.229 175.895 176.094 0.052 0.000 1.016 50 V CA -0.789 61.551 62.300 0.066 0.000 0.840 50 V CB 0.986 32.832 31.823 0.038 0.000 0.994 50 V HN 0.893 nan 8.190 nan 0.000 0.431 51 E N 3.802 124.047 120.200 0.076 0.000 2.404 51 E HA 0.352 4.702 4.350 -0.000 0.000 0.261 51 E C -0.067 176.558 176.600 0.041 0.000 1.074 51 E CA -0.579 55.865 56.400 0.073 0.000 0.917 51 E CB 1.610 31.384 29.700 0.123 0.000 0.965 51 E HN 0.368 nan 8.360 nan 0.000 0.433 52 V N 3.076 123.027 119.914 0.062 0.000 2.673 52 V HA 0.070 4.190 4.120 -0.000 0.000 0.303 52 V C -2.058 174.106 176.094 0.117 0.000 1.046 52 V CA -1.281 61.054 62.300 0.058 0.000 1.126 52 V CB 0.511 32.363 31.823 0.048 0.000 0.934 52 V HN 0.707 nan 8.190 nan 0.000 0.487 53 P HA 0.413 nan 4.420 nan 0.000 0.267 53 P C -0.163 177.259 177.300 0.202 0.000 1.200 53 P CA 0.415 63.606 63.100 0.152 0.000 0.772 53 P CB 0.597 32.327 31.700 0.050 0.000 0.855 54 G N -0.390 108.578 108.800 0.279 0.000 2.576 54 G HA2 0.284 4.244 3.960 -0.000 0.000 0.290 54 G HA3 0.284 4.244 3.960 -0.000 0.000 0.290 54 G C 0.283 175.195 174.900 0.020 0.000 1.442 54 G CA -0.494 44.650 45.100 0.074 0.000 0.792 54 G HN 0.228 nan 8.290 nan 0.000 0.491 55 S N 0.325 116.009 115.700 -0.026 0.000 2.547 55 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 55 S C 2.044 176.602 174.600 -0.071 0.000 0.980 55 S CA 1.313 59.497 58.200 -0.028 0.000 0.941 55 S CB 0.015 63.199 63.200 -0.026 0.000 0.763 55 S HN 0.715 nan 8.310 nan 0.000 0.532 56 Q N 1.141 120.838 119.800 -0.172 0.000 2.444 56 Q HA 0.007 4.347 4.340 -0.000 0.000 0.206 56 Q C -0.550 175.292 176.000 -0.263 0.000 0.948 56 Q CA 0.637 56.298 55.803 -0.238 0.000 0.946 56 Q CB -0.325 28.213 28.738 -0.332 0.000 1.027 56 Q HN 0.506 nan 8.270 nan 0.000 0.513 57 H N 1.953 121.006 119.070 -0.028 0.000 2.511 57 H HA 0.349 4.905 4.556 -0.000 0.000 0.328 57 H C 0.382 175.706 175.328 -0.006 0.000 1.044 57 H CA -1.046 54.990 56.048 -0.021 0.000 1.212 57 H CB 1.188 30.939 29.762 -0.017 0.000 1.428 57 H HN 0.191 nan 8.280 nan 0.000 0.483 58 I N -0.101 120.537 120.570 0.113 0.000 2.710 58 I HA -0.101 4.069 4.170 -0.000 0.000 0.286 58 I C 1.403 177.562 176.117 0.071 0.000 1.181 58 I CA -0.076 61.267 61.300 0.072 0.000 1.430 58 I CB 0.590 38.629 38.000 0.065 0.000 1.367 58 I HN 0.423 nan 8.210 nan 0.000 0.577 59 D N 3.805 124.235 120.400 0.050 0.000 2.191 59 D HA -0.226 4.413 4.640 -0.000 0.000 0.195 59 D C 2.137 178.459 176.300 0.036 0.000 1.003 59 D CA 2.255 56.280 54.000 0.041 0.000 0.867 59 D CB 0.171 40.989 40.800 0.030 0.000 0.926 59 D HN 0.813 nan 8.370 nan 0.000 0.450 60 S N -0.838 114.886 115.700 0.039 0.000 2.402 60 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 60 S C 1.951 176.569 174.600 0.031 0.000 1.021 60 S CA 0.699 58.919 58.200 0.034 0.000 0.974 60 S CB -0.353 62.871 63.200 0.041 0.000 0.800 60 S HN 0.335 nan 8.310 nan 0.000 0.484 61 Q N 0.775 120.599 119.800 0.039 0.000 2.297 61 Q HA 0.056 4.396 4.340 -0.000 0.000 0.204 61 Q C 1.984 177.965 176.000 -0.031 0.000 0.962 61 Q CA 0.718 56.533 55.803 0.020 0.000 0.879 61 Q CB -0.021 28.750 28.738 0.055 0.000 0.947 61 Q HN 0.617 nan 8.270 nan 0.000 0.462 62 K N 0.200 120.594 120.400 -0.010 0.000 2.001 62 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 62 K C 2.009 178.595 176.600 -0.023 0.000 1.048 62 K CA 0.802 57.071 56.287 -0.030 0.000 0.932 62 K CB 0.124 32.627 32.500 0.005 0.000 0.715 62 K HN -0.060 nan 8.250 nan 0.000 0.437 63 K N 0.488 120.886 120.400 -0.004 0.000 2.089 63 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 63 K C 2.058 178.656 176.600 -0.003 0.000 1.048 63 K CA 1.629 57.917 56.287 0.001 0.000 0.926 63 K CB -0.346 32.160 32.500 0.009 0.000 0.714 63 K HN 0.188 nan 8.250 nan 0.000 0.448 64 A N 0.891 123.708 122.820 -0.005 0.000 1.968 64 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 64 A C 2.253 179.828 177.584 -0.015 0.000 1.169 64 A CA 0.727 52.762 52.037 -0.003 0.000 0.638 64 A CB -0.387 18.616 19.000 0.006 0.000 0.812 64 A HN 0.179 nan 8.150 nan 0.000 0.446 65 I N -0.057 120.488 120.570 -0.042 0.000 2.208 65 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 65 I C 2.320 178.425 176.117 -0.020 0.000 1.097 65 I CA 1.242 62.510 61.300 -0.052 0.000 1.363 65 I CB -0.181 37.747 38.000 -0.121 0.000 1.051 65 I HN 0.285 nan 8.210 nan 0.000 0.413 66 E N 0.301 120.493 120.200 -0.014 0.000 2.106 66 E HA -0.226 4.123 4.350 -0.000 0.000 0.192 66 E C 2.144 178.750 176.600 0.011 0.000 0.984 66 E CA 0.910 57.311 56.400 0.003 0.000 0.806 66 E CB -0.347 29.355 29.700 0.003 0.000 0.750 66 E HN 0.460 nan 8.360 nan 0.000 0.458 67 R N 0.036 120.540 120.500 0.007 0.000 2.075 67 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 67 R C 2.267 178.577 176.300 0.016 0.000 1.126 67 R CA 1.184 57.291 56.100 0.011 0.000 0.963 67 R CB -0.134 30.171 30.300 0.008 0.000 0.858 67 R HN 0.027 nan 8.270 nan 0.000 0.435 68 M N 1.361 120.969 119.600 0.014 0.000 2.108 68 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 68 M C 1.630 177.956 176.300 0.043 0.000 1.066 68 M CA 1.822 57.135 55.300 0.022 0.000 1.107 68 M CB -0.097 32.512 32.600 0.015 0.000 1.356 68 M HN 0.016 nan 8.290 nan 0.000 0.406 69 K N -0.323 120.106 120.400 0.049 0.000 2.057 69 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 69 K C 1.662 178.319 176.600 0.096 0.000 1.049 69 K CA 1.568 57.907 56.287 0.087 0.000 0.931 69 K CB -0.374 32.172 32.500 0.077 0.000 0.714 69 K HN 0.338 nan 8.250 nan 0.000 0.440 70 D N 0.168 120.602 120.400 0.057 0.000 2.116 70 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 70 D C 1.868 178.186 176.300 0.030 0.000 0.998 70 D CA 1.470 55.492 54.000 0.037 0.000 0.836 70 D CB -0.487 40.326 40.800 0.022 0.000 0.951 70 D HN 0.159 nan 8.370 nan 0.000 0.449 71 T N 0.922 115.496 114.554 0.033 0.000 2.746 71 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 71 T C 2.224 176.952 174.700 0.047 0.000 1.039 71 T CA 0.551 62.669 62.100 0.030 0.000 1.142 71 T CB -0.227 68.656 68.868 0.025 0.000 0.866 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 L N 0.330 121.601 121.223 0.080 0.000 2.027 72 L HA -0.036 4.304 4.340 -0.000 0.000 0.206 72 L C 2.870 179.798 176.870 0.097 0.000 1.074 72 L CA 1.251 56.164 54.840 0.121 0.000 0.745 72 L CB -0.485 41.679 42.059 0.174 0.000 0.898 72 L HN 0.152 nan 8.230 nan 0.000 0.433 73 R N 0.443 120.955 120.500 0.021 0.000 2.097 73 R HA -0.245 4.095 4.340 -0.000 0.000 0.236 73 R C 2.294 178.524 176.300 -0.117 0.000 1.135 73 R CA 2.138 58.083 56.100 -0.258 0.000 0.934 73 R CB -0.404 29.768 30.300 -0.214 0.000 0.846 73 R HN 0.174 nan 8.270 nan 0.000 0.431 74 I N 0.875 121.411 120.570 -0.057 0.000 2.493 74 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 74 I C 1.675 177.773 176.117 -0.031 0.000 1.160 74 I CA 1.613 62.885 61.300 -0.047 0.000 1.445 74 I CB -0.187 37.794 38.000 -0.032 0.000 1.086 74 I HN 0.232 nan 8.210 nan 0.000 0.433 75 T N -0.508 114.051 114.554 0.008 0.000 2.777 75 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 75 T C 1.705 176.417 174.700 0.020 0.000 1.040 75 T CA 1.872 63.987 62.100 0.024 0.000 1.141 75 T CB -0.511 68.394 68.868 0.062 0.000 0.868 75 T HN 0.469 nan 8.240 nan 0.000 0.444 76 Y N 1.960 122.215 120.300 -0.074 0.000 2.114 76 Y HA -0.041 4.509 4.550 -0.000 0.000 0.284 76 Y C 1.953 177.795 175.900 -0.097 0.000 1.143 76 Y CA 1.141 59.187 58.100 -0.090 0.000 1.135 76 Y CB -0.629 37.752 38.460 -0.132 0.000 0.980 76 Y HN 0.112 nan 8.280 nan 0.000 0.499 77 L N -0.128 120.869 121.223 -0.376 0.000 2.191 77 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 77 L C 2.142 178.846 176.870 -0.277 0.000 1.103 77 L CA 1.760 56.357 54.840 -0.404 0.000 0.769 77 L CB -0.951 40.987 42.059 -0.202 0.000 0.908 77 L HN 0.407 nan 8.230 nan 0.000 0.438 78 T N -4.262 110.183 114.554 -0.181 0.000 3.129 78 T HA 0.050 4.400 4.350 -0.000 0.000 0.251 78 T C 0.560 175.189 174.700 -0.119 0.000 1.117 78 T CA -0.291 61.735 62.100 -0.123 0.000 1.034 78 T CB -0.138 68.686 68.868 -0.072 0.000 0.968 78 T HN 0.346 nan 8.240 nan 0.000 0.526 79 E N 1.044 121.144 120.200 -0.168 0.000 2.230 79 E HA -0.138 4.212 4.350 -0.000 0.000 0.206 79 E C -0.815 175.764 176.600 -0.035 0.000 1.309 79 E CA 0.236 56.567 56.400 -0.115 0.000 0.697 79 E CB -1.941 27.692 29.700 -0.112 0.000 1.146 79 E HN 0.478 nan 8.360 nan 0.000 0.363 80 T N 0.990 115.540 114.554 -0.007 0.000 2.875 80 T HA 0.242 4.592 4.350 -0.000 0.000 0.284 80 T C 0.309 175.046 174.700 0.062 0.000 0.995 80 T CA -0.680 61.431 62.100 0.019 0.000 1.060 80 T CB 1.087 69.961 68.868 0.011 0.000 0.967 80 T HN 0.056 nan 8.240 nan 0.000 0.476 81 K N 3.059 123.493 120.400 0.058 0.000 2.349 81 K HA 0.282 4.602 4.320 -0.000 0.000 0.289 81 K C -0.107 176.537 176.600 0.074 0.000 1.064 81 K CA -0.095 56.241 56.287 0.081 0.000 0.947 81 K CB 0.491 33.023 32.500 0.053 0.000 1.007 81 K HN 0.510 nan 8.250 nan 0.000 0.478 82 I N 2.734 123.376 120.570 0.120 0.000 2.441 82 I HA -0.080 4.090 4.170 -0.000 0.000 0.287 82 I C 1.240 177.355 176.117 -0.004 0.000 1.049 82 I CA 0.153 61.500 61.300 0.079 0.000 1.381 82 I CB 1.052 39.163 38.000 0.185 0.000 1.409 82 I HN 0.718 nan 8.210 nan 0.000 0.523 83 D N 5.329 125.710 120.400 -0.031 0.000 2.320 83 D HA 0.079 4.719 4.640 -0.000 0.000 0.228 83 D C 0.024 176.272 176.300 -0.086 0.000 0.978 83 D CA 1.267 55.236 54.000 -0.052 0.000 0.905 83 D CB 0.525 41.306 40.800 -0.032 0.000 1.051 83 D HN 0.379 nan 8.370 nan 0.000 0.471 84 K N -0.389 119.958 120.400 -0.089 0.000 2.469 84 K HA 0.561 4.881 4.320 -0.000 0.000 0.254 84 K C -1.202 175.318 176.600 -0.134 0.000 0.939 84 K CA -0.712 55.516 56.287 -0.097 0.000 0.812 84 K CB 2.764 35.225 32.500 -0.066 0.000 1.301 84 K HN -0.012 nan 8.250 nan 0.000 0.433 85 L N 0.689 121.811 121.223 -0.168 0.000 2.313 85 L HA 0.594 4.934 4.340 -0.000 0.000 0.268 85 L C -0.919 175.851 176.870 -0.167 0.000 1.010 85 L CA -0.924 53.776 54.840 -0.234 0.000 0.814 85 L CB 1.950 43.722 42.059 -0.479 0.000 1.304 85 L HN 0.687 nan 8.230 nan 0.000 0.441 86 c N 3.172 121.645 118.600 -0.211 0.000 2.322 86 c HA 0.817 5.386 4.570 -0.000 0.000 0.324 86 c C -0.380 173.516 174.090 -0.322 0.000 1.249 86 c CA -0.499 55.693 56.329 -0.228 0.000 1.453 86 c CB 0.005 42.353 42.510 -0.269 0.000 2.145 86 c HN 0.593 nan 8.230 nan 0.000 0.466 87 V N 3.686 123.471 119.914 -0.215 0.000 3.001 87 V HA 0.712 4.832 4.120 -0.000 0.000 0.314 87 V C -0.829 175.167 176.094 -0.164 0.000 1.099 87 V CA -0.795 61.406 62.300 -0.165 0.000 0.989 87 V CB 1.798 33.703 31.823 0.137 0.000 1.040 87 V HN 0.891 nan 8.190 nan 0.000 0.434 88 W N 4.309 125.665 121.300 0.093 0.000 2.433 88 W HA 0.292 4.952 4.660 -0.000 0.000 0.331 88 W C 0.932 177.523 176.519 0.121 0.000 1.110 88 W CA -0.258 57.139 57.345 0.087 0.000 1.450 88 W CB 0.728 30.227 29.460 0.064 0.000 1.348 88 W HN 1.034 nan 8.180 nan 0.000 0.415 89 N N 1.289 120.159 118.700 0.283 0.000 2.571 89 N HA -0.208 4.532 4.740 -0.000 0.000 0.189 89 N C 0.353 175.978 175.510 0.192 0.000 1.154 89 N CA 0.521 53.710 53.050 0.231 0.000 0.907 89 N CB -0.648 37.935 38.487 0.159 0.000 0.977 89 N HN 0.479 nan 8.380 nan 0.000 0.449 90 N N -1.359 117.464 118.700 0.205 0.000 2.320 90 N HA 0.118 4.858 4.740 -0.000 0.000 0.237 90 N C -0.450 175.133 175.510 0.121 0.000 1.129 90 N CA -0.530 52.603 53.050 0.140 0.000 0.854 90 N CB 0.376 38.935 38.487 0.120 0.000 1.083 90 N HN 0.058 nan 8.380 nan 0.000 0.504 91 K N -0.498 119.989 120.400 0.145 0.000 2.477 91 K HA 0.402 4.722 4.320 -0.000 0.000 0.255 91 K C -1.396 175.264 176.600 0.100 0.000 0.952 91 K CA -0.683 55.670 56.287 0.110 0.000 0.826 91 K CB 1.990 34.566 32.500 0.127 0.000 1.331 91 K HN -0.011 nan 8.250 nan 0.000 0.437 92 T N 3.979 118.571 114.554 0.064 0.000 2.797 92 T HA 0.396 4.746 4.350 -0.000 0.000 0.279 92 T C -2.388 172.331 174.700 0.032 0.000 0.991 92 T CA -1.266 60.860 62.100 0.043 0.000 0.979 92 T CB 1.320 70.202 68.868 0.025 0.000 0.943 92 T HN 0.456 nan 8.240 nan 0.000 0.444 93 P HA 0.133 nan 4.420 nan 0.000 0.271 93 P C -0.201 177.155 177.300 0.094 0.000 1.233 93 P CA -0.616 62.492 63.100 0.013 0.000 0.789 93 P CB 0.503 32.180 31.700 -0.038 0.000 0.951 94 N N 0.130 118.910 118.700 0.133 0.000 2.293 94 N HA -0.032 4.708 4.740 -0.000 0.000 0.253 94 N C 0.310 176.004 175.510 0.307 0.000 1.248 94 N CA 0.645 53.853 53.050 0.265 0.000 0.845 94 N CB -0.125 38.597 38.487 0.391 0.000 1.073 94 N HN 0.293 nan 8.380 nan 0.000 0.464 95 S N 1.526 117.420 115.700 0.322 0.000 2.545 95 S HA 0.364 4.834 4.470 -0.000 0.000 0.275 95 S C 0.560 175.326 174.600 0.276 0.000 1.299 95 S CA -0.677 57.726 58.200 0.338 0.000 1.048 95 S CB 0.374 63.851 63.200 0.462 0.000 0.938 95 S HN 0.272 nan 8.310 nan 0.000 0.496 96 I N 3.590 124.261 120.570 0.168 0.000 2.416 96 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 96 I C 1.048 177.120 176.117 -0.075 0.000 1.051 96 I CA -0.265 61.029 61.300 -0.011 0.000 1.375 96 I CB 1.230 39.216 38.000 -0.024 0.000 1.407 96 I HN 0.795 nan 8.210 nan 0.000 0.516 97 A N 5.367 127.943 122.820 -0.408 0.000 1.993 97 A HA 0.687 5.007 4.320 -0.000 0.000 0.207 97 A C 0.836 178.201 177.584 -0.366 0.000 1.224 97 A CA 0.766 52.384 52.037 -0.698 0.000 0.749 97 A CB 0.255 18.391 19.000 -1.440 0.000 0.884 97 A HN 0.760 nan 8.150 nan 0.000 0.467 98 A N -1.351 121.292 122.820 -0.295 0.000 2.581 98 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 98 A C -1.365 176.126 177.584 -0.155 0.000 1.119 98 A CA -0.178 51.747 52.037 -0.187 0.000 0.670 98 A CB 0.713 19.601 19.000 -0.188 0.000 1.280 98 A HN 0.818 nan 8.150 nan 0.000 0.425 99 I N 0.389 120.896 120.570 -0.105 0.000 2.787 99 I HA 0.592 4.762 4.170 -0.000 0.000 0.294 99 I C -0.721 175.361 176.117 -0.059 0.000 1.365 99 I CA -0.125 61.122 61.300 -0.088 0.000 1.029 99 I CB 2.234 40.198 38.000 -0.061 0.000 1.313 99 I HN 1.028 nan 8.210 nan 0.000 0.431 100 S N 6.637 122.304 115.700 -0.054 0.000 2.568 100 S HA 0.871 5.341 4.470 -0.000 0.000 0.293 100 S C -0.886 173.700 174.600 -0.023 0.000 1.089 100 S CA -0.845 57.334 58.200 -0.035 0.000 0.945 100 S CB 2.276 65.454 63.200 -0.038 0.000 1.077 100 S HN 0.619 nan 8.310 nan 0.000 0.485 101 M N 1.877 121.470 119.600 -0.012 0.000 2.446 101 M HA 0.583 5.063 4.480 -0.000 0.000 0.294 101 M C -0.945 175.353 176.300 -0.004 0.000 1.158 101 M CA -0.483 54.816 55.300 -0.002 0.000 0.899 101 M CB 2.606 35.211 32.600 0.008 0.000 1.687 101 M HN 0.651 nan 8.290 nan 0.000 0.455 102 K N 2.610 123.009 120.400 -0.002 0.000 2.468 102 K HA 0.689 5.009 4.320 -0.000 0.000 0.252 102 K C -1.383 175.217 176.600 -0.000 0.000 0.932 102 K CA -0.231 56.054 56.287 -0.003 0.000 0.794 102 K CB 2.142 34.638 32.500 -0.007 0.000 1.241 102 K HN 0.946 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.699 118.700 -0.001 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 103 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667