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 3fm7_1_B DATA FIRST_RESID 8 DATA SEQUENCE SQFIVDDVSK TIKEAIETTI GGNAYQHDKV NNWTGQVVEN CLTVLTKEQK DATA SEQUENCE PYKYIVTAMI MQKNGAGLHT ASSCYWNNDT DGSCTVRWEN KTMYCIVSVF DATA SEQUENCE GLAV 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.739 174.600 0.232 0.000 1.055 8 S CA 0.000 58.279 58.200 0.133 0.000 1.107 8 S CB 0.000 63.270 63.200 0.117 0.000 0.593 9 Q N -1.009 118.902 119.800 0.186 0.000 3.110 9 Q HA 0.710 5.051 4.340 0.000 0.000 0.360 9 Q C -1.542 174.459 176.000 0.002 0.000 0.820 9 Q CA -0.637 55.310 55.803 0.239 0.000 0.845 9 Q CB 1.045 29.876 28.738 0.154 0.000 1.357 9 Q HN 0.826 nan 8.270 nan 0.000 0.480 10 F N 1.789 121.638 119.950 -0.168 0.000 2.363 10 F HA 0.443 4.970 4.527 0.000 0.000 0.366 10 F C -0.842 174.871 175.800 -0.144 0.000 1.083 10 F CA -0.869 56.968 58.000 -0.272 0.000 1.176 10 F CB 0.351 39.169 39.000 -0.303 0.000 1.432 10 F HN 0.333 nan 8.300 nan 0.000 0.482 11 I N 5.848 126.195 120.570 -0.372 0.000 2.581 11 I HA 0.014 4.184 4.170 0.000 0.000 0.285 11 I C 1.046 176.890 176.117 -0.456 0.000 1.129 11 I CA -0.140 60.979 61.300 -0.301 0.000 1.397 11 I CB 0.637 38.503 38.000 -0.223 0.000 1.399 11 I HN 0.376 nan 8.210 nan 0.000 0.537 12 V N 3.859 123.630 119.914 -0.239 0.000 2.548 12 V HA -0.158 3.962 4.120 0.000 0.000 0.249 12 V C 1.516 177.518 176.094 -0.155 0.000 1.055 12 V CA 1.421 63.620 62.300 -0.169 0.000 1.065 12 V CB -0.707 31.122 31.823 0.010 0.000 0.681 12 V HN 0.736 nan 8.190 nan 0.000 0.462 13 D N 0.643 120.965 120.400 -0.131 0.000 2.123 13 D HA -0.107 4.534 4.640 0.000 0.000 0.200 13 D C 1.482 177.701 176.300 -0.134 0.000 0.976 13 D CA 1.234 55.173 54.000 -0.102 0.000 0.831 13 D CB -0.370 40.386 40.800 -0.073 0.000 0.974 13 D HN 0.418 nan 8.370 nan 0.000 0.469 14 D N -0.660 119.630 120.400 -0.184 0.000 2.348 14 D HA 0.001 4.641 4.640 0.000 0.000 0.248 14 D C 1.193 177.346 176.300 -0.246 0.000 1.142 14 D CA 0.141 54.026 54.000 -0.192 0.000 0.904 14 D CB 0.490 41.173 40.800 -0.195 0.000 0.901 14 D HN 0.021 nan 8.370 nan 0.000 0.523 15 V N -0.773 118.990 119.914 -0.252 0.000 3.090 15 V HA -0.067 4.053 4.120 0.000 0.000 0.237 15 V C 2.240 178.269 176.094 -0.109 0.000 1.209 15 V CA 0.980 63.155 62.300 -0.209 0.000 1.209 15 V CB 0.364 32.034 31.823 -0.255 0.000 0.971 15 V HN 0.280 nan 8.190 nan 0.000 0.477 16 S N 0.377 116.026 115.700 -0.085 0.000 2.387 16 S HA -0.199 4.271 4.470 0.000 0.000 0.226 16 S C 1.900 176.478 174.600 -0.038 0.000 1.026 16 S CA 1.648 59.825 58.200 -0.039 0.000 0.972 16 S CB -0.271 62.917 63.200 -0.020 0.000 0.814 16 S HN 0.383 nan 8.310 nan 0.000 0.477 17 K N 0.895 121.263 120.400 -0.054 0.000 2.211 17 K HA 0.107 4.427 4.320 0.000 0.000 0.203 17 K C 2.028 178.593 176.600 -0.058 0.000 1.050 17 K CA 1.545 57.804 56.287 -0.048 0.000 0.945 17 K CB -0.600 31.868 32.500 -0.053 0.000 0.732 17 K HN 0.469 nan 8.250 nan 0.000 0.451 18 T N 0.265 114.773 114.554 -0.076 0.000 2.976 18 T HA 0.115 4.465 4.350 0.000 0.000 0.257 18 T C 1.636 176.291 174.700 -0.074 0.000 1.051 18 T CA 0.632 62.682 62.100 -0.082 0.000 1.141 18 T CB -0.022 68.782 68.868 -0.107 0.000 0.881 18 T HN 0.077 nan 8.240 nan 0.000 0.461 19 I N 0.995 121.527 120.570 -0.063 0.000 2.142 19 I HA -0.212 3.958 4.170 0.000 0.000 0.240 19 I C 2.592 178.666 176.117 -0.072 0.000 1.078 19 I CA 1.412 62.680 61.300 -0.053 0.000 1.343 19 I CB -0.322 37.664 38.000 -0.023 0.000 1.046 19 I HN 0.171 nan 8.210 nan 0.000 0.405 20 K N 0.704 121.072 120.400 -0.052 0.000 2.032 20 K HA -0.279 4.041 4.320 0.000 0.000 0.218 20 K C 2.042 178.582 176.600 -0.099 0.000 1.054 20 K CA 2.081 58.336 56.287 -0.054 0.000 0.941 20 K CB -0.283 32.212 32.500 -0.008 0.000 0.720 20 K HN 0.352 nan 8.250 nan 0.000 0.449 21 E N -0.024 120.129 120.200 -0.079 0.000 2.086 21 E HA -0.280 4.071 4.350 0.000 0.000 0.200 21 E C 2.040 178.566 176.600 -0.123 0.000 1.012 21 E CA 1.343 57.691 56.400 -0.087 0.000 0.812 21 E CB -0.210 29.449 29.700 -0.069 0.000 0.743 21 E HN 0.390 nan 8.360 nan 0.000 0.453 22 A N 1.692 124.440 122.820 -0.121 0.000 1.849 22 A HA -0.239 4.082 4.320 0.000 0.000 0.217 22 A C 2.156 179.610 177.584 -0.217 0.000 1.202 22 A CA 1.637 53.592 52.037 -0.136 0.000 0.629 22 A CB -0.710 18.227 19.000 -0.104 0.000 0.834 22 A HN 0.148 nan 8.150 nan 0.000 0.447 23 I N -0.224 120.179 120.570 -0.278 0.000 2.087 23 I HA -0.262 3.908 4.170 0.000 0.000 0.240 23 I C 2.449 178.191 176.117 -0.625 0.000 1.054 23 I CA 2.341 63.342 61.300 -0.500 0.000 1.311 23 I CB -1.567 36.053 38.000 -0.634 0.000 1.024 23 I HN 0.483 nan 8.210 nan 0.000 0.402 24 E N 0.306 120.223 120.200 -0.471 0.000 2.204 24 E HA -0.133 4.218 4.350 0.000 0.000 0.194 24 E C 2.069 178.518 176.600 -0.253 0.000 0.989 24 E CA 1.291 57.484 56.400 -0.345 0.000 0.824 24 E CB -0.018 29.602 29.700 -0.134 0.000 0.756 24 E HN 0.420 nan 8.360 nan 0.000 0.477 25 T N -0.763 113.657 114.554 -0.223 0.000 2.701 25 T HA -0.113 4.237 4.350 0.000 0.000 0.263 25 T C 1.746 176.318 174.700 -0.213 0.000 1.040 25 T CA 1.881 63.879 62.100 -0.170 0.000 1.147 25 T CB -0.491 68.301 68.868 -0.127 0.000 0.865 25 T HN 0.229 nan 8.240 nan 0.000 0.426 26 T N 2.322 116.708 114.554 -0.279 0.000 2.809 26 T HA 0.136 4.486 4.350 0.000 0.000 0.260 26 T C 1.833 176.180 174.700 -0.589 0.000 1.039 26 T CA 1.045 62.953 62.100 -0.321 0.000 1.141 26 T CB -0.195 68.520 68.868 -0.255 0.000 0.869 26 T HN 0.617 nan 8.240 nan 0.000 0.437 27 I N -1.029 119.136 120.570 -0.676 0.000 4.081 27 I HA 0.502 4.672 4.170 0.000 0.000 0.333 27 I C 0.794 176.588 176.117 -0.539 0.000 1.413 27 I CA -0.721 60.069 61.300 -0.849 0.000 1.110 27 I CB 0.093 37.594 38.000 -0.830 0.000 1.082 27 I HN 0.003 nan 8.210 nan 0.000 0.402 28 G N 1.438 109.993 108.800 -0.409 0.000 2.396 28 G HA2 0.431 4.391 3.960 0.000 0.000 0.292 28 G HA3 0.431 4.391 3.960 0.000 0.000 0.292 28 G C 0.851 175.710 174.900 -0.068 0.000 1.106 28 G CA 0.370 45.390 45.100 -0.133 0.000 1.055 28 G HN 0.782 nan 8.290 nan 0.000 0.424 29 G N 1.700 110.508 108.800 0.012 0.000 2.173 29 G HA2 -0.101 3.859 3.960 0.000 0.000 0.174 29 G HA3 -0.101 3.859 3.960 0.000 0.000 0.174 29 G C -0.222 174.675 174.900 -0.006 0.000 1.025 29 G CA -0.120 44.986 45.100 0.009 0.000 0.706 29 G HN 1.477 nan 8.290 nan 0.000 0.499 30 N N -1.052 117.635 118.700 -0.022 0.000 2.504 30 N HA 0.794 5.534 4.740 0.000 0.000 0.268 30 N C -0.115 175.428 175.510 0.055 0.000 1.184 30 N CA -0.131 52.931 53.050 0.020 0.000 0.875 30 N CB 1.033 39.540 38.487 0.033 0.000 1.630 30 N HN 0.926 nan 8.380 nan 0.000 0.486 31 A N 0.185 123.087 122.820 0.138 0.000 2.257 31 A HA 0.522 4.842 4.320 0.000 0.000 0.290 31 A C -0.876 176.907 177.584 0.331 0.000 1.201 31 A CA -0.554 51.597 52.037 0.190 0.000 0.863 31 A CB 0.045 19.135 19.000 0.151 0.000 1.256 31 A HN 0.718 nan 8.150 nan 0.000 0.506 32 Y N 0.550 120.981 120.300 0.218 0.000 2.497 32 Y HA 0.386 4.936 4.550 0.000 0.000 0.334 32 Y C 0.352 176.386 175.900 0.222 0.000 1.199 32 Y CA 0.946 59.215 58.100 0.283 0.000 1.425 32 Y CB 0.413 38.980 38.460 0.177 0.000 1.291 32 Y HN 0.652 nan 8.280 nan 0.000 0.562 33 Q N 3.877 123.401 119.800 -0.461 0.000 2.364 33 Q HA 0.119 4.459 4.340 0.000 0.000 0.257 33 Q C -0.720 174.939 176.000 -0.568 0.000 0.956 33 Q CA -0.895 54.702 55.803 -0.343 0.000 0.924 33 Q CB 0.907 29.565 28.738 -0.133 0.000 1.413 33 Q HN 0.889 nan 8.270 nan 0.000 0.418 34 H N 3.639 122.466 119.070 -0.406 0.000 2.353 34 H HA -0.143 4.414 4.556 0.000 0.000 0.300 34 H C 1.225 176.366 175.328 -0.312 0.000 1.090 34 H CA 2.682 58.547 56.048 -0.306 0.000 1.327 34 H CB 0.430 30.157 29.762 -0.057 0.000 1.383 34 H HN 0.834 nan 8.280 nan 0.000 0.508 35 D N -0.345 119.838 120.400 -0.362 0.000 2.392 35 D HA -0.089 4.551 4.640 0.000 0.000 0.228 35 D C 1.077 177.098 176.300 -0.465 0.000 1.003 35 D CA 0.546 54.304 54.000 -0.403 0.000 0.917 35 D CB 0.156 40.810 40.800 -0.243 0.000 0.890 35 D HN 0.386 nan 8.370 nan 0.000 0.532 36 K N -0.296 119.717 120.400 -0.645 0.000 2.556 36 K HA 0.079 4.399 4.320 0.000 0.000 0.201 36 K C 2.160 178.052 176.600 -1.179 0.000 1.423 36 K CA 0.153 55.862 56.287 -0.963 0.000 1.010 36 K CB 0.542 32.284 32.500 -1.263 0.000 1.409 36 K HN -0.030 nan 8.250 nan 0.000 0.538 37 V N 3.294 122.648 119.914 -0.935 0.000 2.231 37 V HA -0.341 3.779 4.120 0.000 0.000 0.250 37 V C 1.860 177.843 176.094 -0.185 0.000 1.058 37 V CA 2.158 64.179 62.300 -0.465 0.000 1.022 37 V CB -0.750 30.968 31.823 -0.175 0.000 0.640 37 V HN 0.304 nan 8.190 nan 0.000 0.445 38 N N 0.960 119.556 118.700 -0.173 0.000 2.223 38 N HA -0.150 4.591 4.740 0.000 0.000 0.185 38 N C 1.552 177.029 175.510 -0.056 0.000 1.016 38 N CA 1.736 54.750 53.050 -0.060 0.000 0.863 38 N CB -0.590 37.859 38.487 -0.063 0.000 0.983 38 N HN 0.661 nan 8.380 nan 0.000 0.429 39 N N -0.070 118.539 118.700 -0.151 0.000 2.396 39 N HA -0.084 4.657 4.740 0.000 0.000 0.180 39 N C 1.344 176.888 175.510 0.055 0.000 1.028 39 N CA 0.505 53.502 53.050 -0.089 0.000 0.893 39 N CB -0.099 38.289 38.487 -0.164 0.000 0.967 39 N HN 0.301 nan 8.380 nan 0.000 0.440 40 W N 1.624 122.898 121.300 -0.043 0.000 2.418 40 W HA -0.033 4.627 4.660 0.000 0.000 0.319 40 W C 2.449 178.948 176.519 -0.032 0.000 1.183 40 W CA 1.586 58.904 57.345 -0.044 0.000 1.327 40 W CB -1.587 27.843 29.460 -0.049 0.000 1.163 40 W HN 0.146 nan 8.180 nan 0.000 0.479 41 T N -1.427 113.273 114.554 0.244 0.000 2.685 41 T HA -0.211 4.139 4.350 0.000 0.000 0.268 41 T C 2.060 176.817 174.700 0.094 0.000 1.034 41 T CA 1.994 64.178 62.100 0.139 0.000 1.149 41 T CB -1.316 67.627 68.868 0.125 0.000 0.860 41 T HN 0.163 nan 8.240 nan 0.000 0.449 42 G N 1.063 109.911 108.800 0.081 0.000 2.476 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 42 G C 1.606 176.536 174.900 0.051 0.000 1.164 42 G CA 1.080 46.211 45.100 0.053 0.000 0.768 42 G HN 0.595 nan 8.290 nan 0.000 0.560 43 Q N -0.486 119.355 119.800 0.069 0.000 1.965 43 Q HA -0.023 4.318 4.340 0.000 0.000 0.200 43 Q C 2.922 178.936 176.000 0.025 0.000 0.981 43 Q CA 1.453 57.285 55.803 0.049 0.000 0.834 43 Q CB -0.402 28.377 28.738 0.069 0.000 0.900 43 Q HN 0.278 nan 8.270 nan 0.000 0.426 44 V N 0.924 120.850 119.914 0.021 0.000 2.277 44 V HA -0.344 3.776 4.120 0.000 0.000 0.255 44 V C 2.327 178.421 176.094 -0.000 0.000 1.074 44 V CA 2.239 64.531 62.300 -0.013 0.000 1.058 44 V CB -1.132 30.682 31.823 -0.015 0.000 0.656 44 V HN 0.441 nan 8.190 nan 0.000 0.449 45 V N -1.954 117.974 119.914 0.024 0.000 2.331 45 V HA -0.022 4.098 4.120 0.000 0.000 0.242 45 V C 1.996 178.103 176.094 0.023 0.000 1.034 45 V CA 1.615 63.934 62.300 0.032 0.000 1.027 45 V CB -0.870 30.983 31.823 0.050 0.000 0.667 45 V HN 0.450 nan 8.190 nan 0.000 0.457 46 E N 1.102 121.316 120.200 0.023 0.000 2.482 46 E HA -0.033 4.317 4.350 0.000 0.000 0.200 46 E C 1.527 178.130 176.600 0.004 0.000 1.147 46 E CA 0.635 57.045 56.400 0.017 0.000 0.912 46 E CB -0.380 29.332 29.700 0.020 0.000 0.938 46 E HN 0.740 nan 8.360 nan 0.000 0.519 47 N N -1.561 117.135 118.700 -0.006 0.000 2.606 47 N HA -0.026 4.714 4.740 0.000 0.000 0.208 47 N C 1.076 176.564 175.510 -0.036 0.000 1.046 47 N CA 0.589 53.627 53.050 -0.021 0.000 0.891 47 N CB -0.331 38.138 38.487 -0.030 0.000 1.344 47 N HN 0.141 nan 8.380 nan 0.000 0.437 48 C N 1.104 120.380 119.300 -0.039 0.000 2.388 48 C HA -0.042 4.419 4.460 0.000 0.000 0.277 48 C C 2.678 177.622 174.990 -0.076 0.000 1.210 48 C CA 0.403 59.385 59.018 -0.061 0.000 1.743 48 C CB -1.444 26.268 27.740 -0.047 0.000 2.047 48 C HN 0.473 nan 8.230 nan 0.000 0.458 49 L N 0.832 122.027 121.223 -0.046 0.000 2.089 49 L HA -0.211 4.130 4.340 0.000 0.000 0.213 49 L C 2.488 179.336 176.870 -0.036 0.000 1.079 49 L CA 2.222 57.039 54.840 -0.038 0.000 0.758 49 L CB -1.017 41.050 42.059 0.014 0.000 0.891 49 L HN 0.518 nan 8.230 nan 0.000 0.433 50 T N -2.214 112.324 114.554 -0.027 0.000 3.163 50 T HA -0.075 4.275 4.350 0.000 0.000 0.260 50 T C 1.523 176.202 174.700 -0.035 0.000 1.156 50 T CA 0.543 62.631 62.100 -0.020 0.000 1.072 50 T CB 0.350 69.209 68.868 -0.015 0.000 0.937 50 T HN 0.167 nan 8.240 nan 0.000 0.528 51 V N 0.786 120.663 119.914 -0.062 0.000 3.219 51 V HA 0.270 4.390 4.120 0.000 0.000 0.240 51 V C 1.206 177.238 176.094 -0.103 0.000 1.222 51 V CA 0.238 62.494 62.300 -0.074 0.000 1.181 51 V CB 0.282 32.056 31.823 -0.081 0.000 0.941 51 V HN 0.509 nan 8.190 nan 0.000 0.471 52 L N -0.890 120.233 121.223 -0.168 0.000 2.728 52 L HA 0.369 4.709 4.340 0.000 0.000 0.235 52 L C 1.135 177.908 176.870 -0.162 0.000 1.197 52 L CA 0.498 55.182 54.840 -0.260 0.000 0.992 52 L CB -0.408 41.315 42.059 -0.561 0.000 1.263 52 L HN 0.111 nan 8.230 nan 0.000 0.484 53 T N -2.618 111.909 114.554 -0.045 0.000 3.028 53 T HA 0.020 4.370 4.350 0.000 0.000 0.250 53 T C 1.617 176.343 174.700 0.044 0.000 0.979 53 T CA -0.101 62.031 62.100 0.054 0.000 1.004 53 T CB 0.288 69.195 68.868 0.064 0.000 1.120 53 T HN 0.150 nan 8.240 nan 0.000 0.482 54 K N 1.576 121.984 120.400 0.012 0.000 2.189 54 K HA -0.219 4.101 4.320 0.000 0.000 0.207 54 K C 2.072 178.679 176.600 0.011 0.000 1.046 54 K CA 1.565 57.856 56.287 0.007 0.000 0.928 54 K CB -0.017 32.477 32.500 -0.010 0.000 0.720 54 K HN 0.379 nan 8.250 nan 0.000 0.458 55 E N -0.180 120.025 120.200 0.008 0.000 2.204 55 E HA -0.179 4.171 4.350 0.000 0.000 0.194 55 E C -0.025 176.606 176.600 0.051 0.000 0.989 55 E CA 0.504 56.911 56.400 0.011 0.000 0.824 55 E CB 0.289 29.980 29.700 -0.014 0.000 0.756 55 E HN 0.173 nan 8.360 nan 0.000 0.477 56 Q N 0.266 120.117 119.800 0.084 0.000 2.470 56 Q HA -0.153 4.187 4.340 0.000 0.000 0.290 56 Q C -1.432 174.638 176.000 0.116 0.000 1.353 56 Q CA 0.829 56.687 55.803 0.091 0.000 0.787 56 Q CB -1.362 27.410 28.738 0.056 0.000 1.158 56 Q HN 0.164 nan 8.270 nan 0.000 0.426 57 K N 0.461 120.971 120.400 0.183 0.000 2.095 57 K HA 0.480 4.800 4.320 0.000 0.000 0.252 57 K C -1.875 174.867 176.600 0.237 0.000 0.977 57 K CA -1.541 54.884 56.287 0.230 0.000 0.900 57 K CB 0.853 33.532 32.500 0.299 0.000 1.060 57 K HN -0.036 nan 8.250 nan 0.000 0.449 58 P HA 0.043 nan 4.420 nan 0.000 0.228 58 P C -1.384 175.883 177.300 -0.056 0.000 1.748 58 P CA 0.268 63.403 63.100 0.058 0.000 0.909 58 P CB -0.199 31.497 31.700 -0.006 0.000 1.882 59 Y N 0.157 120.391 120.300 -0.110 0.000 2.536 59 Y HA 0.398 4.949 4.550 0.001 0.000 0.347 59 Y C 0.910 176.556 175.900 -0.423 0.000 1.000 59 Y CA -0.757 57.150 58.100 -0.323 0.000 1.051 59 Y CB 2.339 40.488 38.460 -0.519 0.000 1.259 59 Y HN -0.172 nan 8.280 nan 0.000 0.468 60 K N 1.875 122.109 120.400 -0.277 0.000 2.098 60 K HA 0.545 4.865 4.320 0.000 0.000 0.258 60 K C -1.760 174.641 176.600 -0.331 0.000 0.973 60 K CA -0.781 55.377 56.287 -0.216 0.000 0.898 60 K CB 1.287 33.746 32.500 -0.069 0.000 1.057 60 K HN 0.457 nan 8.250 nan 0.000 0.447 61 Y N 0.478 120.882 120.300 0.173 0.000 2.512 61 Y HA 0.508 5.059 4.550 0.000 0.000 0.348 61 Y C -0.321 175.673 175.900 0.157 0.000 0.990 61 Y CA -0.911 57.305 58.100 0.193 0.000 1.033 61 Y CB 1.546 40.116 38.460 0.184 0.000 1.259 61 Y HN 0.311 nan 8.280 nan 0.000 0.461 62 I N 2.484 123.276 120.570 0.369 0.000 2.582 62 I HA 0.639 4.809 4.170 0.000 0.000 0.292 62 I C -1.330 174.966 176.117 0.298 0.000 1.066 62 I CA -1.066 60.369 61.300 0.226 0.000 1.053 62 I CB 2.220 40.239 38.000 0.032 0.000 1.241 62 I HN 0.209 nan 8.210 nan 0.000 0.421 63 V N 4.076 124.110 119.914 0.201 0.000 2.524 63 V HA 0.462 4.582 4.120 0.000 0.000 0.297 63 V C -0.380 175.802 176.094 0.146 0.000 1.035 63 V CA -0.343 62.079 62.300 0.205 0.000 0.867 63 V CB 2.054 33.964 31.823 0.145 0.000 1.004 63 V HN 0.777 nan 8.190 nan 0.000 0.426 64 T N 3.626 118.284 114.554 0.173 0.000 2.885 64 T HA 0.834 5.184 4.350 0.000 0.000 0.285 64 T C -0.320 174.454 174.700 0.123 0.000 1.019 64 T CA -0.372 61.805 62.100 0.128 0.000 1.010 64 T CB 1.907 70.850 68.868 0.125 0.000 1.022 64 T HN 0.951 nan 8.240 nan 0.000 0.466 65 A N 2.785 125.666 122.820 0.102 0.000 2.359 65 A HA 0.793 5.113 4.320 0.000 0.000 0.303 65 A C -0.813 176.837 177.584 0.110 0.000 1.066 65 A CA -0.720 51.378 52.037 0.101 0.000 0.730 65 A CB 0.871 19.923 19.000 0.086 0.000 1.211 65 A HN 0.718 nan 8.150 nan 0.000 0.439 66 M N 1.926 121.599 119.600 0.120 0.000 2.318 66 M HA 0.578 5.058 4.480 0.000 0.000 0.347 66 M C -0.615 175.783 176.300 0.164 0.000 1.175 66 M CA 0.263 55.643 55.300 0.132 0.000 1.075 66 M CB 1.214 33.888 32.600 0.122 0.000 1.614 66 M HN 0.544 nan 8.290 nan 0.000 0.456 67 I N 3.225 123.910 120.570 0.192 0.000 2.478 67 I HA 0.441 4.611 4.170 0.000 0.000 0.287 67 I C -1.095 175.178 176.117 0.261 0.000 1.042 67 I CA -0.364 61.086 61.300 0.250 0.000 1.067 67 I CB 1.673 39.853 38.000 0.300 0.000 1.233 67 I HN 0.612 nan 8.210 nan 0.000 0.431 68 M N 5.636 125.392 119.600 0.259 0.000 2.243 68 M HA 0.342 4.822 4.480 0.000 0.000 0.324 68 M C -0.379 176.028 176.300 0.177 0.000 1.031 68 M CA -0.574 54.852 55.300 0.210 0.000 0.949 68 M CB 1.995 34.702 32.600 0.178 0.000 1.615 68 M HN 0.605 nan 8.290 nan 0.000 0.430 69 Q N 3.216 122.996 119.800 -0.033 0.000 2.310 69 Q HA -0.035 4.306 4.340 0.000 0.000 0.315 69 Q C -0.628 175.336 176.000 -0.060 0.000 1.081 69 Q CA 1.033 56.668 55.803 -0.279 0.000 0.981 69 Q CB 0.637 28.962 28.738 -0.688 0.000 1.184 69 Q HN 0.492 nan 8.270 nan 0.000 0.389 70 K N 3.335 123.659 120.400 -0.128 0.000 2.262 70 K HA 0.026 4.346 4.320 0.000 0.000 0.288 70 K C 0.009 176.580 176.600 -0.048 0.000 1.090 70 K CA 0.127 56.376 56.287 -0.063 0.000 0.918 70 K CB 0.357 32.676 32.500 -0.302 0.000 1.139 70 K HN 0.498 nan 8.250 nan 0.000 0.462 71 N N 0.903 119.607 118.700 0.006 0.000 2.129 71 N HA 0.089 4.829 4.740 0.000 0.000 0.222 71 N C 0.482 175.998 175.510 0.010 0.000 1.303 71 N CA 0.564 53.603 53.050 -0.018 0.000 0.897 71 N CB 1.235 39.692 38.487 -0.050 0.000 1.093 71 N HN 0.677 nan 8.380 nan 0.000 0.501 72 G N -0.396 108.429 108.800 0.041 0.000 2.159 72 G HA2 -0.048 3.912 3.960 0.000 0.000 0.170 72 G HA3 -0.048 3.912 3.960 0.000 0.000 0.170 72 G C 0.133 175.040 174.900 0.011 0.000 1.007 72 G CA -0.067 45.051 45.100 0.030 0.000 0.672 72 G HN 0.509 nan 8.290 nan 0.000 0.507 73 A N -0.061 122.764 122.820 0.008 0.000 2.346 73 A HA 0.748 5.068 4.320 0.000 0.000 0.252 73 A C 0.915 178.470 177.584 -0.049 0.000 1.089 73 A CA 0.592 52.624 52.037 -0.009 0.000 0.797 73 A CB 0.721 19.718 19.000 -0.006 0.000 1.047 73 A HN 1.771 nan 8.150 nan 0.000 0.494 74 G N 0.226 108.991 108.800 -0.057 0.000 2.588 74 G HA2 0.513 4.473 3.960 0.000 0.000 0.312 74 G HA3 0.513 4.473 3.960 0.000 0.000 0.312 74 G C -0.920 173.808 174.900 -0.287 0.000 1.257 74 G CA -0.224 44.787 45.100 -0.149 0.000 0.994 74 G HN 0.586 nan 8.290 nan 0.000 0.498 75 L N 2.276 123.229 121.223 -0.450 0.000 2.375 75 L HA 0.692 5.032 4.340 0.000 0.000 0.268 75 L C -0.543 175.913 176.870 -0.690 0.000 1.058 75 L CA -0.775 53.835 54.840 -0.384 0.000 0.803 75 L CB 1.272 43.202 42.059 -0.215 0.000 1.212 75 L HN 0.512 nan 8.230 nan 0.000 0.451 76 H N 1.939 120.993 119.070 -0.027 0.000 3.096 76 H HA 0.307 4.863 4.556 0.000 0.000 0.335 76 H C -1.075 174.252 175.328 -0.002 0.000 0.990 76 H CA -0.632 55.404 56.048 -0.019 0.000 1.393 76 H CB 1.463 31.215 29.762 -0.016 0.000 1.742 76 H HN 0.501 nan 8.280 nan 0.000 0.501 77 T N 2.049 116.660 114.554 0.095 0.000 2.907 77 T HA 0.723 5.074 4.350 0.000 0.000 0.284 77 T C 0.054 174.797 174.700 0.072 0.000 1.004 77 T CA -0.610 61.534 62.100 0.074 0.000 1.063 77 T CB 1.600 70.504 68.868 0.060 0.000 0.992 77 T HN 0.709 nan 8.240 nan 0.000 0.483 78 A N 1.818 124.675 122.820 0.062 0.000 2.513 78 A HA 0.702 5.022 4.320 0.000 0.000 0.296 78 A C -0.735 176.877 177.584 0.048 0.000 1.052 78 A CA -0.970 51.095 52.037 0.048 0.000 0.714 78 A CB 1.272 20.291 19.000 0.031 0.000 1.279 78 A HN 0.853 nan 8.150 nan 0.000 0.397 79 S N 0.951 116.681 115.700 0.050 0.000 2.446 79 S HA 0.584 5.054 4.470 0.000 0.000 0.230 79 S C -0.486 174.135 174.600 0.034 0.000 1.051 79 S CA -0.439 57.801 58.200 0.066 0.000 1.113 79 S CB 0.441 63.738 63.200 0.162 0.000 1.184 79 S HN 0.973 nan 8.310 nan 0.000 0.435 80 S N 1.517 117.208 115.700 -0.014 0.000 2.681 80 S HA 0.930 5.400 4.470 0.000 0.000 0.299 80 S C 0.306 174.832 174.600 -0.125 0.000 1.113 80 S CA -0.755 57.406 58.200 -0.065 0.000 1.013 80 S CB 0.878 64.045 63.200 -0.054 0.000 1.076 80 S HN 1.109 nan 8.310 nan 0.000 0.534 81 C N -0.510 118.646 119.300 -0.239 0.000 3.321 81 C HA 0.759 5.219 4.460 0.000 0.000 0.363 81 C C -0.961 173.896 174.990 -0.223 0.000 1.705 81 C CA -0.855 57.973 59.018 -0.316 0.000 1.298 81 C CB 0.289 27.638 27.740 -0.652 0.000 2.086 81 C HN 0.892 nan 8.230 nan 0.000 0.438 82 Y N 1.471 121.574 120.300 -0.328 0.000 2.685 82 Y HA 0.459 5.009 4.550 0.000 0.000 0.284 82 Y C -0.565 175.343 175.900 0.015 0.000 0.944 82 Y CA -1.419 56.600 58.100 -0.136 0.000 1.107 82 Y CB -0.251 38.166 38.460 -0.071 0.000 1.188 82 Y HN 0.932 nan 8.280 nan 0.000 0.635 83 W N -0.183 121.047 121.300 -0.116 0.000 2.568 83 W HA 0.562 5.222 4.660 -0.000 0.000 0.396 83 W C -0.696 175.708 176.519 -0.191 0.000 1.554 83 W CA -2.352 54.885 57.345 -0.179 0.000 1.605 83 W CB -0.288 29.128 29.460 -0.073 0.000 1.543 83 W HN 0.141 nan 8.180 nan 0.000 0.692 84 N N 1.436 120.228 118.700 0.153 0.000 2.420 84 N HA 0.100 4.841 4.740 0.000 0.000 0.249 84 N C 0.905 176.357 175.510 -0.097 0.000 1.033 84 N CA -0.180 52.879 53.050 0.014 0.000 0.944 84 N CB 0.281 38.727 38.487 -0.069 0.000 1.113 84 N HN 0.394 nan 8.380 nan 0.000 0.502 85 N N 2.475 121.196 118.700 0.034 0.000 2.430 85 N HA -0.153 4.587 4.740 0.000 0.000 0.186 85 N C -0.177 175.254 175.510 -0.132 0.000 1.032 85 N CA 0.819 53.862 53.050 -0.012 0.000 0.893 85 N CB 0.288 38.855 38.487 0.133 0.000 0.957 85 N HN 0.619 nan 8.380 nan 0.000 0.442 86 D N 0.281 120.616 120.400 -0.109 0.000 2.301 86 D HA 0.002 4.643 4.640 0.000 0.000 0.206 86 D C 1.665 177.902 176.300 -0.106 0.000 0.979 86 D CA 1.019 54.970 54.000 -0.082 0.000 0.874 86 D CB 0.216 40.990 40.800 -0.044 0.000 0.968 86 D HN 0.424 nan 8.370 nan 0.000 0.510 87 T N -1.983 112.474 114.554 -0.161 0.000 3.037 87 T HA 0.093 4.443 4.350 0.000 0.000 0.252 87 T C 0.531 175.122 174.700 -0.182 0.000 1.073 87 T CA -0.059 61.956 62.100 -0.143 0.000 1.091 87 T CB 0.788 69.553 68.868 -0.172 0.000 0.935 87 T HN -0.151 nan 8.240 nan 0.000 0.488 88 D N 0.375 120.496 120.400 -0.466 0.000 2.433 88 D HA 0.661 5.301 4.640 0.000 0.000 0.236 88 D C -0.235 175.259 176.300 -1.344 0.000 1.026 88 D CA -0.370 53.132 54.000 -0.830 0.000 0.884 88 D CB 2.241 42.437 40.800 -1.008 0.000 1.384 88 D HN 0.421 nan 8.370 nan 0.000 0.477 89 G N -0.624 107.280 108.800 -1.493 0.000 2.576 89 G HA2 0.528 4.488 3.960 0.000 0.000 0.290 89 G HA3 0.528 4.488 3.960 0.000 0.000 0.290 89 G C -1.522 172.760 174.900 -1.030 0.000 1.442 89 G CA -0.602 43.803 45.100 -1.157 0.000 0.792 89 G HN 0.532 nan 8.290 nan 0.000 0.491 90 S N -2.230 113.340 115.700 -0.218 0.000 2.556 90 S HA 0.690 5.160 4.470 0.000 0.000 0.271 90 S C -1.202 173.418 174.600 0.034 0.000 1.135 90 S CA -0.573 57.536 58.200 -0.152 0.000 0.858 90 S CB 1.496 64.445 63.200 -0.418 0.000 1.114 90 S HN 1.971 nan 8.310 nan 0.000 0.468 91 C N 2.722 122.036 119.300 0.023 0.000 2.396 91 C HA 0.846 5.306 4.460 0.000 0.000 0.321 91 C C -0.129 174.851 174.990 -0.017 0.000 1.233 91 C CA 0.160 59.208 59.018 0.050 0.000 1.440 91 C CB 0.257 28.063 27.740 0.109 0.000 2.110 91 C HN 0.993 nan 8.230 nan 0.000 0.473 92 T N 4.352 118.903 114.554 -0.004 0.000 2.918 92 T HA 0.747 5.098 4.350 0.000 0.000 0.286 92 T C -0.833 173.898 174.700 0.051 0.000 1.026 92 T CA -0.433 61.684 62.100 0.028 0.000 1.031 92 T CB 1.662 70.549 68.868 0.032 0.000 1.046 92 T HN 0.690 nan 8.240 nan 0.000 0.479 93 V N 2.432 122.389 119.914 0.072 0.000 2.777 93 V HA 0.576 4.696 4.120 0.000 0.000 0.306 93 V C -0.719 175.449 176.094 0.123 0.000 1.112 93 V CA -0.993 61.359 62.300 0.087 0.000 0.917 93 V CB 2.320 34.187 31.823 0.075 0.000 1.018 93 V HN 0.697 nan 8.190 nan 0.000 0.426 94 R N 2.371 122.957 120.500 0.144 0.000 2.599 94 R HA 0.638 4.978 4.340 0.000 0.000 0.295 94 R C -1.848 174.603 176.300 0.252 0.000 0.963 94 R CA -0.344 55.861 56.100 0.175 0.000 0.883 94 R CB 2.160 32.529 30.300 0.114 0.000 1.171 94 R HN 0.757 nan 8.270 nan 0.000 0.450 95 W N 3.425 124.762 121.300 0.061 0.000 2.835 95 W HA 0.301 4.961 4.660 0.000 0.000 0.326 95 W C -1.051 175.501 176.519 0.054 0.000 1.024 95 W CA -0.272 57.098 57.345 0.042 0.000 1.267 95 W CB 1.284 30.755 29.460 0.018 0.000 1.267 95 W HN 0.533 nan 8.180 nan 0.000 0.412 96 E N 3.282 123.267 120.200 -0.359 0.000 2.248 96 E HA 0.320 4.670 4.350 0.000 0.000 0.272 96 E C 0.141 176.211 176.600 -0.884 0.000 1.008 96 E CA -0.565 55.600 56.400 -0.392 0.000 0.856 96 E CB 1.780 31.354 29.700 -0.211 0.000 1.120 96 E HN 0.637 nan 8.360 nan 0.000 0.397 97 N N 0.714 119.070 118.700 -0.574 0.000 3.100 97 N HA 0.162 4.902 4.740 0.000 0.000 0.309 97 N C 0.695 176.027 175.510 -0.296 0.000 1.404 97 N CA -0.723 52.062 53.050 -0.443 0.000 0.727 97 N CB 0.519 38.856 38.487 -0.251 0.000 1.627 97 N HN 0.178 nan 8.380 nan 0.000 0.464 98 K N -1.165 119.122 120.400 -0.189 0.000 2.308 98 K HA 0.078 4.398 4.320 0.000 0.000 0.197 98 K C 0.756 177.257 176.600 -0.164 0.000 1.049 98 K CA 1.353 57.546 56.287 -0.157 0.000 0.991 98 K CB 0.166 32.614 32.500 -0.087 0.000 0.836 98 K HN 0.749 nan 8.250 nan 0.000 0.500 99 T N -1.613 112.871 114.554 -0.117 0.000 2.975 99 T HA 0.241 4.591 4.350 0.000 0.000 0.257 99 T C 0.566 175.220 174.700 -0.078 0.000 1.003 99 T CA -0.550 61.516 62.100 -0.057 0.000 0.932 99 T CB 0.203 69.117 68.868 0.077 0.000 1.087 99 T HN 0.086 nan 8.240 nan 0.000 0.512 100 M N 0.098 119.628 119.600 -0.118 0.000 2.373 100 M HA 0.509 4.990 4.480 0.000 0.000 0.290 100 M C -1.899 174.305 176.300 -0.159 0.000 1.143 100 M CA -1.003 54.253 55.300 -0.074 0.000 0.949 100 M CB 1.163 33.903 32.600 0.234 0.000 1.756 100 M HN -0.019 nan 8.290 nan 0.000 0.494 101 Y N 1.219 121.573 120.300 0.091 0.000 2.286 101 Y HA 0.689 5.239 4.550 0.000 0.000 0.347 101 Y C 0.740 176.752 175.900 0.186 0.000 1.351 101 Y CA -0.159 58.004 58.100 0.106 0.000 1.640 101 Y CB 0.679 39.169 38.460 0.049 0.000 1.560 101 Y HN 0.958 nan 8.280 nan 0.000 0.574 102 C N 1.028 120.555 119.300 0.378 0.000 3.254 102 C HA 0.686 5.146 4.460 0.000 0.000 0.405 102 C C -1.724 173.412 174.990 0.245 0.000 1.027 102 C CA -0.906 58.294 59.018 0.303 0.000 1.192 102 C CB -0.502 27.445 27.740 0.344 0.000 1.567 102 C HN 0.719 nan 8.230 nan 0.000 0.582 103 I N 5.730 126.407 120.570 0.179 0.000 2.534 103 I HA 0.623 4.793 4.170 0.000 0.000 0.288 103 I C -0.409 175.783 176.117 0.126 0.000 1.077 103 I CA -0.608 60.779 61.300 0.145 0.000 1.051 103 I CB 2.042 40.115 38.000 0.122 0.000 1.234 103 I HN 0.619 nan 8.210 nan 0.000 0.425 104 V N 1.468 121.451 119.914 0.114 0.000 2.588 104 V HA 0.710 4.830 4.120 0.000 0.000 0.304 104 V C -0.255 175.911 176.094 0.120 0.000 1.042 104 V CA -0.417 61.946 62.300 0.106 0.000 0.877 104 V CB 1.609 33.471 31.823 0.065 0.000 0.996 104 V HN 0.707 nan 8.190 nan 0.000 0.425 105 S N 3.094 118.899 115.700 0.174 0.000 2.789 105 S HA 0.607 5.077 4.470 0.000 0.000 0.286 105 S C -0.437 174.372 174.600 0.347 0.000 1.153 105 S CA -0.488 57.842 58.200 0.216 0.000 1.084 105 S CB 1.475 64.868 63.200 0.322 0.000 1.036 105 S HN 1.487 nan 8.310 nan 0.000 0.484 106 V N 2.381 122.427 119.914 0.220 0.000 2.532 106 V HA 0.811 4.932 4.120 0.000 0.000 0.295 106 V C -1.023 175.256 176.094 0.308 0.000 1.041 106 V CA -0.447 62.066 62.300 0.356 0.000 0.926 106 V CB 0.887 32.859 31.823 0.250 0.000 0.992 106 V HN 0.648 nan 8.190 nan 0.000 0.457 107 F N 2.361 122.465 119.950 0.257 0.000 2.561 107 F HA 0.815 5.342 4.527 0.000 0.000 0.321 107 F C 0.845 176.755 175.800 0.184 0.000 1.065 107 F CA -0.611 57.522 58.000 0.221 0.000 0.934 107 F CB 2.656 41.801 39.000 0.240 0.000 1.215 107 F HN 0.777 nan 8.300 nan 0.000 0.471 108 G N 2.961 111.761 108.800 0.000 0.000 4.465 108 G HA2 0.553 4.513 3.960 0.000 0.000 0.330 108 G HA3 0.553 4.513 3.960 0.000 0.000 0.330 108 G C -1.376 173.511 174.900 -0.022 0.000 1.475 108 G CA -0.290 44.675 45.100 -0.225 0.000 0.955 108 G HN 0.313 nan 8.290 nan 0.000 0.516 109 L N 1.630 122.906 121.223 0.089 0.000 2.326 109 L HA 0.703 5.043 4.340 0.000 0.000 0.278 109 L C 0.835 177.586 176.870 -0.199 0.000 1.092 109 L CA -0.242 54.606 54.840 0.013 0.000 0.810 109 L CB 1.577 43.686 42.059 0.084 0.000 1.153 109 L HN 0.407 nan 8.230 nan 0.000 0.439 110 A N 2.425 124.999 122.820 -0.411 0.000 2.282 110 A HA 0.777 5.097 4.320 0.000 0.000 0.319 110 A C 0.048 177.421 177.584 -0.352 0.000 1.121 110 A CA -0.598 51.023 52.037 -0.692 0.000 0.836 110 A CB 0.910 19.424 19.000 -0.811 0.000 1.146 110 A HN 0.595 nan 8.150 nan 0.000 0.494 111 V N 0.000 119.726 119.914 -0.314 0.000 2.409 111 V HA 0.000 4.120 4.120 0.000 0.000 0.244 111 V CA 0.000 62.195 62.300 -0.176 0.000 1.235 111 V CB 0.000 31.742 31.823 -0.134 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556