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 1vsa_1_M DATA FIRST_RESID 7 DATA SEQUENCE YERRKFRVRN RIKRTGRLRL SVFRSLKHIY AQIIDDEKGV TLVSASSLAL DATA SEQUENCE KLKGNKTEVA RQVGRALAEK ALALGIKQVA FDRGPYKYHG RVKALAEGAR DATA SEQUENCE EGGLEF 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.868 175.900 -0.053 0.000 1.272 7 Y CA 0.000 58.074 58.100 -0.044 0.000 1.940 7 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 8 E N 2.348 122.411 120.200 -0.229 0.000 8.643 8 E HA -0.178 4.172 4.350 0.000 0.000 0.478 8 E C 0.085 176.584 176.600 -0.169 0.000 1.175 8 E CA 0.989 57.245 56.400 -0.241 0.000 2.097 8 E CB -0.037 29.509 29.700 -0.257 0.000 1.001 8 E HN 0.847 nan 8.360 nan 0.000 0.262 9 R N 0.313 120.693 120.500 -0.199 0.000 1.418 9 R HA -0.148 4.192 4.340 0.000 0.000 0.014 9 R C 0.496 176.543 176.300 -0.421 0.000 0.958 9 R CA 1.787 57.754 56.100 -0.222 0.000 1.949 9 R CB -1.322 28.880 30.300 -0.163 0.000 0.207 9 R HN 0.553 nan 8.270 nan 0.000 0.728 10 R N 2.288 122.436 120.500 -0.587 0.000 2.502 10 R HA -0.148 4.192 4.340 0.000 0.000 0.250 10 R C 1.097 176.537 176.300 -1.433 0.000 1.220 10 R CA 1.786 57.093 56.100 -1.321 0.000 1.104 10 R CB -0.700 29.175 30.300 -0.707 0.000 0.828 10 R HN 0.329 nan 8.270 nan 0.000 0.506 11 K N 0.997 121.004 120.400 -0.655 0.000 2.520 11 K HA -0.101 4.219 4.320 0.000 0.000 0.197 11 K C 0.978 177.491 176.600 -0.145 0.000 1.043 11 K CA 1.032 57.126 56.287 -0.322 0.000 0.944 11 K CB -0.649 31.738 32.500 -0.188 0.000 0.770 11 K HN 0.319 nan 8.250 nan 0.000 0.480 12 F N 0.991 120.923 119.950 -0.030 0.000 2.224 12 F HA -0.380 4.147 4.527 0.000 0.000 0.299 12 F C 1.895 177.681 175.800 -0.023 0.000 1.212 12 F CA 1.369 59.354 58.000 -0.026 0.000 1.271 12 F CB -1.431 37.554 39.000 -0.025 0.000 0.912 12 F HN -0.121 nan 8.300 nan 0.000 0.562 13 R N 1.515 122.346 120.500 0.552 0.000 2.097 13 R HA -0.124 4.216 4.340 0.000 0.000 0.236 13 R C 2.413 178.801 176.300 0.145 0.000 1.135 13 R CA 1.589 57.811 56.100 0.203 0.000 0.934 13 R CB -1.760 28.613 30.300 0.122 0.000 0.846 13 R HN 0.461 nan 8.270 nan 0.000 0.431 14 V N 1.626 121.642 119.914 0.171 0.000 2.308 14 V HA -0.433 3.687 4.120 0.000 0.000 0.252 14 V C 2.612 178.728 176.094 0.037 0.000 1.066 14 V CA 2.718 65.064 62.300 0.076 0.000 1.104 14 V CB -0.793 31.053 31.823 0.038 0.000 0.786 14 V HN 0.428 nan 8.190 nan 0.000 0.473 15 R N 0.863 121.382 120.500 0.032 0.000 2.171 15 R HA -0.276 4.064 4.340 0.000 0.000 0.232 15 R C 2.361 178.661 176.300 0.000 0.000 1.116 15 R CA 2.787 58.892 56.100 0.010 0.000 0.901 15 R CB -0.617 29.689 30.300 0.010 0.000 0.850 15 R HN 0.894 nan 8.270 nan 0.000 0.431 16 N N 0.355 119.055 118.700 -0.000 0.000 2.080 16 N HA -0.209 4.531 4.740 0.000 0.000 0.189 16 N C 1.749 177.238 175.510 -0.035 0.000 1.036 16 N CA 1.305 54.343 53.050 -0.019 0.000 0.846 16 N CB -0.729 37.744 38.487 -0.024 0.000 1.015 16 N HN 0.271 nan 8.380 nan 0.000 0.423 17 R N 0.845 121.322 120.500 -0.038 0.000 2.248 17 R HA -0.239 4.101 4.340 0.000 0.000 0.236 17 R C 2.378 178.649 176.300 -0.050 0.000 1.111 17 R CA 2.242 58.306 56.100 -0.060 0.000 0.894 17 R CB -1.036 29.247 30.300 -0.029 0.000 0.905 17 R HN 0.346 nan 8.270 nan 0.000 0.426 18 I N 0.838 121.393 120.570 -0.025 0.000 2.224 18 I HA -0.300 3.870 4.170 0.000 0.000 0.223 18 I C 0.581 176.684 176.117 -0.023 0.000 0.979 18 I CA 1.717 63.007 61.300 -0.018 0.000 1.295 18 I CB -0.027 37.967 38.000 -0.010 0.000 1.002 18 I HN 0.073 nan 8.210 nan 0.000 0.381 19 K N 1.457 121.844 120.400 -0.022 0.000 2.180 19 K HA 0.091 4.411 4.320 0.000 0.000 0.250 19 K C 0.286 176.867 176.600 -0.032 0.000 1.135 19 K CA -0.069 56.204 56.287 -0.024 0.000 1.037 19 K CB 0.669 33.157 32.500 -0.018 0.000 1.624 19 K HN 0.257 nan 8.250 nan 0.000 0.382 20 R N 0.554 121.029 120.500 -0.041 0.000 1.165 20 R HA 0.143 4.483 4.340 0.000 0.000 0.087 20 R C 1.443 177.717 176.300 -0.043 0.000 0.778 20 R CA 1.444 57.513 56.100 -0.052 0.000 1.994 20 R CB -0.758 29.498 30.300 -0.073 0.000 0.617 20 R HN 0.287 nan 8.270 nan 0.000 0.730 21 T N -1.894 112.632 114.554 -0.047 0.000 2.967 21 T HA 0.312 4.662 4.350 0.000 0.000 0.238 21 T C 0.427 175.110 174.700 -0.030 0.000 1.024 21 T CA 0.944 63.019 62.100 -0.041 0.000 1.234 21 T CB -0.013 68.824 68.868 -0.051 0.000 0.931 21 T HN 0.630 nan 8.240 nan 0.000 0.417 22 G N 1.050 109.834 108.800 -0.027 0.000 2.332 22 G HA2 -0.042 3.918 3.960 0.000 0.000 0.216 22 G HA3 -0.042 3.918 3.960 0.000 0.000 0.216 22 G C 0.510 175.403 174.900 -0.011 0.000 1.041 22 G CA 0.257 45.348 45.100 -0.016 0.000 0.836 22 G HN 0.545 nan 8.290 nan 0.000 0.530 23 R N -1.501 118.991 120.500 -0.012 0.000 3.255 23 R HA 0.536 4.876 4.340 0.000 0.000 0.151 23 R C 0.590 176.895 176.300 0.008 0.000 1.600 23 R CA -0.084 56.013 56.100 -0.005 0.000 1.255 23 R CB 0.004 30.296 30.300 -0.013 0.000 1.317 23 R HN 0.141 nan 8.270 nan 0.000 0.467 24 L N 4.053 125.279 121.223 0.006 0.000 3.096 24 L HA 0.375 4.715 4.340 0.000 0.000 0.247 24 L C 0.002 176.904 176.870 0.053 0.000 1.321 24 L CA -0.455 54.406 54.840 0.035 0.000 1.044 24 L CB -0.407 41.677 42.059 0.041 0.000 1.434 24 L HN 0.325 nan 8.230 nan 0.000 0.533 25 R N 0.238 120.761 120.500 0.038 0.000 3.325 25 R HA 0.407 4.747 4.340 0.000 0.000 0.269 25 R C -0.313 176.067 176.300 0.133 0.000 1.073 25 R CA 0.111 56.236 56.100 0.042 0.000 1.142 25 R CB 0.406 30.712 30.300 0.011 0.000 1.050 25 R HN 0.084 nan 8.270 nan 0.000 0.513 26 L N -1.599 119.723 121.223 0.164 0.000 2.789 26 L HA 0.280 4.620 4.340 0.000 0.000 0.254 26 L C -1.406 175.700 176.870 0.394 0.000 0.952 26 L CA -0.202 54.868 54.840 0.384 0.000 0.942 26 L CB 2.277 44.797 42.059 0.769 0.000 1.502 26 L HN 0.966 nan 8.230 nan 0.000 0.425 27 S N 1.027 116.967 115.700 0.401 0.000 2.648 27 S HA 1.019 5.489 4.470 0.000 0.000 0.305 27 S C -0.595 174.272 174.600 0.446 0.000 1.094 27 S CA -0.490 57.920 58.200 0.349 0.000 0.983 27 S CB 2.879 66.193 63.200 0.190 0.000 1.101 27 S HN 0.422 nan 8.310 nan 0.000 0.514 28 V N 0.677 120.814 119.914 0.373 0.000 3.221 28 V HA 0.741 4.861 4.120 0.000 0.000 0.299 28 V C -1.507 174.802 176.094 0.360 0.000 1.594 28 V CA -0.750 61.750 62.300 0.333 0.000 1.036 28 V CB 1.954 33.958 31.823 0.300 0.000 1.107 28 V HN 0.951 nan 8.190 nan 0.000 0.476 29 F N 0.208 120.227 119.950 0.114 0.000 3.548 29 F HA 0.769 5.296 4.527 0.000 0.000 0.326 29 F C -1.877 173.918 175.800 -0.008 0.000 1.036 29 F CA -0.517 57.505 58.000 0.038 0.000 0.820 29 F CB 1.053 39.917 39.000 -0.228 0.000 1.590 29 F HN 0.631 nan 8.300 nan 0.000 0.460 30 R N 1.794 120.998 120.500 -2.161 0.000 4.167 30 R HA 0.238 4.578 4.340 0.000 0.000 0.253 30 R C -0.690 174.895 176.300 -1.192 0.000 1.057 30 R CA 0.545 55.992 56.100 -1.088 0.000 1.305 30 R CB 1.158 31.388 30.300 -0.116 0.000 1.245 30 R HN 1.142 nan 8.270 nan 0.000 0.550 31 S N 3.665 119.124 115.700 -0.403 0.000 2.336 31 S HA -0.047 4.423 4.470 0.000 0.000 0.214 31 S C 1.266 175.893 174.600 0.046 0.000 1.032 31 S CA 1.595 59.781 58.200 -0.022 0.000 1.001 31 S CB -0.044 63.240 63.200 0.140 0.000 0.953 31 S HN 0.614 nan 8.310 nan 0.000 0.430 32 L N -0.785 120.554 121.223 0.194 0.000 1.472 32 L HA 0.447 4.787 4.340 0.000 0.000 0.115 32 L C -0.672 176.331 176.870 0.223 0.000 1.417 32 L CA 0.173 55.119 54.840 0.177 0.000 1.136 32 L CB -0.378 41.766 42.059 0.141 0.000 2.347 32 L HN 0.097 nan 8.230 nan 0.000 0.464 33 K N 1.163 121.735 120.400 0.286 0.000 2.758 33 K HA 0.375 4.695 4.320 0.000 0.000 0.250 33 K C -0.957 175.626 176.600 -0.029 0.000 1.268 33 K CA -0.026 56.332 56.287 0.118 0.000 1.228 33 K CB -0.080 32.433 32.500 0.022 0.000 1.715 33 K HN 0.418 nan 8.250 nan 0.000 0.334 34 H N -0.588 118.504 119.070 0.038 0.000 3.956 34 H HA 0.458 5.014 4.556 0.000 0.000 0.368 34 H C -0.591 174.702 175.328 -0.058 0.000 1.624 34 H CA -0.751 55.262 56.048 -0.058 0.000 1.102 34 H CB 1.272 30.972 29.762 -0.105 0.000 1.471 34 H HN 0.111 nan 8.280 nan 0.000 0.741 35 I N 0.724 121.324 120.570 0.051 0.000 2.495 35 I HA 0.055 4.225 4.170 0.000 0.000 0.312 35 I C -1.221 174.916 176.117 0.033 0.000 1.544 35 I CA -0.141 61.171 61.300 0.019 0.000 0.734 35 I CB -0.301 37.669 38.000 -0.049 0.000 2.002 35 I HN 0.373 nan 8.210 nan 0.000 0.674 36 Y N 2.229 122.574 120.300 0.074 0.000 2.903 36 Y HA 0.307 4.857 4.550 0.000 0.000 0.338 36 Y C 0.925 176.843 175.900 0.031 0.000 1.265 36 Y CA 0.864 59.028 58.100 0.106 0.000 1.532 36 Y CB 0.352 38.954 38.460 0.236 0.000 1.293 36 Y HN 0.380 nan 8.280 nan 0.000 0.609 37 A N 3.180 126.106 122.820 0.175 0.000 2.411 37 A HA 0.286 4.606 4.320 0.000 0.000 0.303 37 A C -0.786 176.843 177.584 0.074 0.000 1.038 37 A CA -0.794 51.282 52.037 0.066 0.000 1.011 37 A CB 0.190 19.138 19.000 -0.088 0.000 1.505 37 A HN 0.730 nan 8.150 nan 0.000 0.380 38 Q N 4.229 124.102 119.800 0.122 0.000 2.788 38 Q HA 0.390 4.730 4.340 0.000 0.000 0.278 38 Q C 0.445 176.504 176.000 0.098 0.000 1.126 38 Q CA -0.843 55.021 55.803 0.101 0.000 1.017 38 Q CB -0.012 28.795 28.738 0.115 0.000 1.219 38 Q HN 0.982 nan 8.270 nan 0.000 0.503 39 I N 0.980 121.597 120.570 0.078 0.000 3.398 39 I HA -0.198 3.972 4.170 0.000 0.000 0.341 39 I C -0.534 175.635 176.117 0.087 0.000 1.242 39 I CA 1.477 62.830 61.300 0.089 0.000 1.442 39 I CB -1.206 36.829 38.000 0.058 0.000 1.342 39 I HN 0.463 nan 8.210 nan 0.000 0.488 40 I N 4.768 125.400 120.570 0.104 0.000 3.170 40 I HA 0.509 4.679 4.170 0.000 0.000 0.312 40 I C -0.266 175.891 176.117 0.067 0.000 1.085 40 I CA -0.679 60.669 61.300 0.079 0.000 0.999 40 I CB 2.186 40.234 38.000 0.080 0.000 1.233 40 I HN 0.533 nan 8.210 nan 0.000 0.467 41 D N 0.517 120.946 120.400 0.048 0.000 2.738 41 D HA 0.283 4.923 4.640 0.000 0.000 0.237 41 D C -0.474 175.841 176.300 0.026 0.000 1.123 41 D CA -0.398 53.624 54.000 0.036 0.000 0.856 41 D CB 1.920 42.739 40.800 0.031 0.000 1.552 41 D HN 0.473 nan 8.370 nan 0.000 0.480 42 D N 1.562 121.973 120.400 0.018 0.000 1.966 42 D HA -0.088 4.552 4.640 0.000 0.000 0.256 42 D C 1.629 177.934 176.300 0.009 0.000 0.991 42 D CA 1.070 55.075 54.000 0.010 0.000 0.928 42 D CB -0.204 40.598 40.800 0.003 0.000 1.166 42 D HN 0.713 nan 8.370 nan 0.000 0.469 43 E N 0.548 120.751 120.200 0.006 0.000 2.430 43 E HA -0.349 4.001 4.350 0.000 0.000 0.243 43 E C 0.136 176.740 176.600 0.007 0.000 1.111 43 E CA 1.556 57.959 56.400 0.005 0.000 1.097 43 E CB -0.471 29.232 29.700 0.005 0.000 0.941 43 E HN 0.079 nan 8.360 nan 0.000 0.473 44 K N 0.910 121.316 120.400 0.010 0.000 2.347 44 K HA 0.323 4.643 4.320 0.000 0.000 0.262 44 K C -0.142 176.466 176.600 0.014 0.000 1.052 44 K CA 0.388 56.682 56.287 0.012 0.000 0.946 44 K CB 1.655 34.163 32.500 0.013 0.000 1.220 44 K HN 0.321 nan 8.250 nan 0.000 0.450 45 G N 2.530 111.337 108.800 0.012 0.000 2.615 45 G HA2 0.022 3.982 3.960 0.000 0.000 0.273 45 G HA3 0.022 3.982 3.960 0.000 0.000 0.273 45 G C -0.003 174.908 174.900 0.018 0.000 0.657 45 G CA -0.087 45.021 45.100 0.014 0.000 2.071 45 G HN 0.318 nan 8.290 nan 0.000 0.562 46 V N 0.144 120.071 119.914 0.022 0.000 2.850 46 V HA 0.550 4.670 4.120 0.000 0.000 0.315 46 V C 0.977 177.090 176.094 0.033 0.000 1.064 46 V CA -0.438 61.878 62.300 0.025 0.000 0.979 46 V CB 1.989 33.827 31.823 0.025 0.000 1.039 46 V HN 0.281 nan 8.190 nan 0.000 0.452 47 T N 2.160 116.735 114.554 0.035 0.000 3.145 47 T HA 0.363 4.713 4.350 0.000 0.000 0.281 47 T C 0.854 175.580 174.700 0.045 0.000 1.003 47 T CA -0.063 62.063 62.100 0.044 0.000 0.901 47 T CB -0.615 68.277 68.868 0.041 0.000 1.112 47 T HN 0.476 nan 8.240 nan 0.000 0.535 48 L N 0.322 121.568 121.223 0.038 0.000 5.360 48 L HA -0.249 4.091 4.340 0.000 0.000 0.053 48 L C 1.342 178.233 176.870 0.035 0.000 2.211 48 L CA 1.231 56.092 54.840 0.035 0.000 1.873 48 L CB -1.747 40.335 42.059 0.039 0.000 2.525 48 L HN 0.174 nan 8.230 nan 0.000 0.860 49 V N -1.107 118.827 119.914 0.034 0.000 3.214 49 V HA 0.628 4.748 4.120 0.000 0.000 0.306 49 V C 0.265 176.381 176.094 0.036 0.000 1.078 49 V CA 0.308 62.625 62.300 0.029 0.000 1.077 49 V CB 1.785 33.619 31.823 0.019 0.000 1.121 49 V HN 0.612 nan 8.190 nan 0.000 0.468 50 S N 1.612 117.331 115.700 0.031 0.000 2.550 50 S HA 0.917 5.387 4.470 0.000 0.000 0.270 50 S C -0.811 173.800 174.600 0.019 0.000 1.145 50 S CA -0.117 58.107 58.200 0.040 0.000 0.852 50 S CB 1.587 64.823 63.200 0.059 0.000 1.119 50 S HN 1.668 nan 8.310 nan 0.000 0.465 51 A N 0.890 123.717 122.820 0.012 0.000 2.574 51 A HA 0.926 5.246 4.320 0.000 0.000 0.297 51 A C -0.547 177.006 177.584 -0.052 0.000 1.062 51 A CA -0.567 51.458 52.037 -0.021 0.000 0.686 51 A CB 1.820 20.801 19.000 -0.033 0.000 1.285 51 A HN 0.775 nan 8.150 nan 0.000 0.403 52 S N -0.445 115.201 115.700 -0.090 0.000 2.851 52 S HA 0.723 5.193 4.470 0.000 0.000 0.313 52 S C 0.385 174.896 174.600 -0.148 0.000 1.163 52 S CA 0.386 58.483 58.200 -0.172 0.000 0.850 52 S CB 1.472 64.547 63.200 -0.209 0.000 1.245 52 S HN 0.954 nan 8.310 nan 0.000 0.558 53 S N 0.651 116.229 115.700 -0.203 0.000 2.539 53 S HA 0.357 4.827 4.470 0.000 0.000 0.221 53 S C 1.089 175.566 174.600 -0.205 0.000 0.987 53 S CA -0.311 57.773 58.200 -0.193 0.000 0.929 53 S CB -0.089 62.988 63.200 -0.205 0.000 0.832 53 S HN 0.527 nan 8.310 nan 0.000 0.492 54 L N 0.532 121.632 121.223 -0.205 0.000 2.425 54 L HA 0.288 4.628 4.340 0.000 0.000 0.215 54 L C 2.596 179.421 176.870 -0.075 0.000 1.065 54 L CA 0.632 55.384 54.840 -0.147 0.000 0.842 54 L CB -0.658 41.326 42.059 -0.125 0.000 1.033 54 L HN 0.304 nan 8.230 nan 0.000 0.474 55 A N 0.654 123.438 122.820 -0.060 0.000 2.032 55 A HA -0.134 4.186 4.320 0.000 0.000 0.221 55 A C 1.613 179.174 177.584 -0.038 0.000 1.165 55 A CA 1.342 53.358 52.037 -0.036 0.000 0.645 55 A CB -0.413 18.569 19.000 -0.030 0.000 0.807 55 A HN 0.190 nan 8.150 nan 0.000 0.453 56 L N -1.472 119.720 121.223 -0.053 0.000 2.635 56 L HA 0.357 4.697 4.340 0.000 0.000 0.144 56 L C 1.620 178.464 176.870 -0.044 0.000 1.632 56 L CA 1.267 56.078 54.840 -0.048 0.000 2.943 56 L CB -0.605 41.419 42.059 -0.058 0.000 3.002 56 L HN 0.348 nan 8.230 nan 0.000 0.812 57 K N -0.875 119.497 120.400 -0.046 0.000 4.650 57 K HA 0.373 4.693 4.320 0.000 0.000 0.256 57 K C 0.148 176.719 176.600 -0.048 0.000 1.139 57 K CA -0.330 55.933 56.287 -0.040 0.000 1.927 57 K CB -0.894 31.587 32.500 -0.031 0.000 2.928 57 K HN 0.192 nan 8.250 nan 0.000 0.661 58 L N 1.496 122.693 121.223 -0.043 0.000 2.453 58 L HA -0.040 4.300 4.340 0.000 0.000 0.274 58 L C 0.675 177.507 176.870 -0.064 0.000 1.270 58 L CA 0.516 55.329 54.840 -0.046 0.000 0.822 58 L CB 0.366 42.403 42.059 -0.037 0.000 1.091 58 L HN 0.523 nan 8.230 nan 0.000 0.546 59 K N 0.412 120.773 120.400 -0.066 0.000 3.216 59 K HA 0.496 4.816 4.320 0.000 0.000 0.207 59 K C 0.198 176.756 176.600 -0.071 0.000 1.115 59 K CA 0.042 56.276 56.287 -0.088 0.000 1.370 59 K CB 0.017 32.463 32.500 -0.091 0.000 1.892 59 K HN 0.777 nan 8.250 nan 0.000 0.473 60 G N -0.646 108.121 108.800 -0.055 0.000 2.588 60 G HA2 0.098 4.058 3.960 0.000 0.000 0.281 60 G HA3 0.098 4.058 3.960 0.000 0.000 0.281 60 G C -0.704 174.178 174.900 -0.031 0.000 1.223 60 G CA -0.153 44.921 45.100 -0.044 0.000 0.871 60 G HN 0.316 nan 8.290 nan 0.000 0.492 61 N N -1.373 117.310 118.700 -0.029 0.000 1.963 61 N HA 0.153 4.893 4.740 0.000 0.000 0.244 61 N C 0.436 175.932 175.510 -0.023 0.000 1.288 61 N CA 0.632 53.669 53.050 -0.022 0.000 0.800 61 N CB 0.840 39.314 38.487 -0.022 0.000 1.293 61 N HN 0.583 nan 8.380 nan 0.000 0.483 62 K N -1.300 119.079 120.400 -0.034 0.000 1.744 62 K HA 0.108 4.428 4.320 0.000 0.000 0.258 62 K C 0.792 177.353 176.600 -0.065 0.000 0.628 62 K CA 0.389 56.646 56.287 -0.049 0.000 0.410 62 K CB -0.384 32.086 32.500 -0.050 0.000 1.986 62 K HN -0.079 nan 8.250 nan 0.000 0.657 63 T N -0.428 114.076 114.554 -0.084 0.000 2.951 63 T HA -0.086 4.264 4.350 0.000 0.000 0.268 63 T C 1.261 175.924 174.700 -0.060 0.000 1.073 63 T CA 1.610 63.658 62.100 -0.086 0.000 1.134 63 T CB -0.428 68.382 68.868 -0.096 0.000 0.884 63 T HN 0.513 nan 8.240 nan 0.000 0.479 64 E N 2.289 122.457 120.200 -0.053 0.000 2.028 64 E HA -0.237 4.113 4.350 0.000 0.000 0.217 64 E C 2.449 179.021 176.600 -0.048 0.000 1.039 64 E CA 1.773 58.146 56.400 -0.045 0.000 0.882 64 E CB -1.149 28.527 29.700 -0.040 0.000 0.794 64 E HN 0.514 nan 8.360 nan 0.000 0.488 65 V N -0.193 119.692 119.914 -0.048 0.000 2.613 65 V HA -0.304 3.816 4.120 0.000 0.000 0.259 65 V C 2.071 178.132 176.094 -0.056 0.000 1.099 65 V CA 2.020 64.289 62.300 -0.051 0.000 1.115 65 V CB -1.009 30.784 31.823 -0.051 0.000 0.686 65 V HN 0.404 nan 8.190 nan 0.000 0.481 66 A N 2.649 125.435 122.820 -0.057 0.000 1.831 66 A HA -0.089 4.231 4.320 0.000 0.000 0.213 66 A C 2.377 179.919 177.584 -0.070 0.000 1.223 66 A CA 1.748 53.747 52.037 -0.064 0.000 0.604 66 A CB -0.768 18.194 19.000 -0.063 0.000 0.878 66 A HN 0.721 nan 8.150 nan 0.000 0.450 67 R N -0.480 119.985 120.500 -0.060 0.000 2.228 67 R HA -0.261 4.079 4.340 0.000 0.000 0.259 67 R C 1.759 178.019 176.300 -0.066 0.000 1.183 67 R CA 1.788 57.852 56.100 -0.060 0.000 1.002 67 R CB -0.762 29.511 30.300 -0.046 0.000 0.879 67 R HN 0.539 nan 8.270 nan 0.000 0.467 68 Q N 1.304 121.067 119.800 -0.062 0.000 1.742 68 Q HA -0.041 4.299 4.340 0.000 0.000 0.336 68 Q C 2.293 178.253 176.000 -0.068 0.000 0.966 68 Q CA 1.389 57.156 55.803 -0.060 0.000 0.893 68 Q CB -0.772 27.933 28.738 -0.055 0.000 0.927 68 Q HN 0.235 nan 8.270 nan 0.000 0.417 69 V N 1.475 121.347 119.914 -0.070 0.000 3.207 69 V HA -0.222 3.898 4.120 0.000 0.000 0.273 69 V C 1.807 177.847 176.094 -0.090 0.000 1.182 69 V CA 1.707 63.962 62.300 -0.074 0.000 1.186 69 V CB -1.268 30.511 31.823 -0.074 0.000 0.801 69 V HN 0.539 nan 8.190 nan 0.000 0.548 70 G N 0.841 109.582 108.800 -0.099 0.000 2.664 70 G HA2 -0.060 3.900 3.960 0.000 0.000 0.216 70 G HA3 -0.060 3.900 3.960 0.000 0.000 0.216 70 G C 1.386 176.215 174.900 -0.120 0.000 1.243 70 G CA 0.166 45.190 45.100 -0.126 0.000 0.859 70 G HN 0.476 nan 8.290 nan 0.000 0.574 71 R N 1.561 121.997 120.500 -0.108 0.000 2.293 71 R HA 0.302 4.642 4.340 0.000 0.000 0.219 71 R C 2.241 178.490 176.300 -0.085 0.000 1.091 71 R CA 1.026 57.061 56.100 -0.108 0.000 1.004 71 R CB -0.766 29.477 30.300 -0.096 0.000 0.865 71 R HN 0.362 nan 8.270 nan 0.000 0.469 72 A N 1.438 124.212 122.820 -0.075 0.000 1.861 72 A HA -0.033 4.287 4.320 0.000 0.000 0.214 72 A C 1.712 179.263 177.584 -0.055 0.000 1.322 72 A CA 0.844 52.845 52.037 -0.060 0.000 0.601 72 A CB -0.832 18.135 19.000 -0.056 0.000 0.966 72 A HN 0.133 nan 8.150 nan 0.000 0.471 73 L N 0.097 121.287 121.223 -0.055 0.000 2.232 73 L HA -0.345 3.995 4.340 0.000 0.000 0.219 73 L C 2.877 179.723 176.870 -0.041 0.000 1.086 73 L CA 2.225 57.038 54.840 -0.045 0.000 0.789 73 L CB -1.495 40.533 42.059 -0.052 0.000 0.890 73 L HN 0.517 nan 8.230 nan 0.000 0.441 74 A N 0.358 123.144 122.820 -0.057 0.000 1.849 74 A HA -0.298 4.022 4.320 0.000 0.000 0.217 74 A C 2.189 179.753 177.584 -0.034 0.000 1.202 74 A CA 2.104 54.109 52.037 -0.054 0.000 0.629 74 A CB -0.777 18.168 19.000 -0.091 0.000 0.834 74 A HN 0.603 nan 8.150 nan 0.000 0.447 75 E N 0.691 120.868 120.200 -0.039 0.000 2.130 75 E HA -0.242 4.108 4.350 0.000 0.000 0.196 75 E C 1.623 178.214 176.600 -0.015 0.000 0.998 75 E CA 1.774 58.158 56.400 -0.026 0.000 0.806 75 E CB -0.547 29.136 29.700 -0.028 0.000 0.738 75 E HN 0.674 nan 8.360 nan 0.000 0.459 76 K N 0.640 121.030 120.400 -0.017 0.000 2.015 76 K HA -0.205 4.115 4.320 0.000 0.000 0.220 76 K C 2.263 178.862 176.600 -0.001 0.000 1.055 76 K CA 2.057 58.339 56.287 -0.010 0.000 0.951 76 K CB -0.569 31.924 32.500 -0.011 0.000 0.725 76 K HN 0.299 nan 8.250 nan 0.000 0.449 77 A N 0.977 123.799 122.820 0.004 0.000 2.209 77 A HA -0.014 4.306 4.320 0.000 0.000 0.212 77 A C 1.869 179.464 177.584 0.018 0.000 1.158 77 A CA 0.780 52.826 52.037 0.015 0.000 0.742 77 A CB -0.542 18.474 19.000 0.026 0.000 0.790 77 A HN 0.210 nan 8.150 nan 0.000 0.472 78 L N -1.278 119.951 121.223 0.011 0.000 2.456 78 L HA -0.126 4.214 4.340 0.000 0.000 0.224 78 L C 2.734 179.610 176.870 0.010 0.000 1.148 78 L CA 0.755 55.602 54.840 0.012 0.000 0.825 78 L CB -0.528 41.532 42.059 0.001 0.000 0.937 78 L HN 0.443 nan 8.230 nan 0.000 0.450 79 A N 0.171 122.995 122.820 0.008 0.000 1.975 79 A HA 0.033 4.353 4.320 0.000 0.000 0.215 79 A C 2.088 179.678 177.584 0.010 0.000 1.170 79 A CA 0.668 52.709 52.037 0.007 0.000 0.656 79 A CB -0.248 18.754 19.000 0.004 0.000 0.821 79 A HN 0.385 nan 8.150 nan 0.000 0.449 80 L N -0.851 120.380 121.223 0.014 0.000 2.599 80 L HA 0.241 4.581 4.340 0.000 0.000 0.230 80 L C 1.044 177.925 176.870 0.019 0.000 1.141 80 L CA 0.525 55.374 54.840 0.016 0.000 0.877 80 L CB -0.279 41.791 42.059 0.018 0.000 1.009 80 L HN 0.536 nan 8.230 nan 0.000 0.447 81 G N 1.683 110.496 108.800 0.021 0.000 2.943 81 G HA2 -0.129 3.831 3.960 0.000 0.000 0.250 81 G HA3 -0.129 3.831 3.960 0.000 0.000 0.250 81 G C -0.694 174.227 174.900 0.035 0.000 0.996 81 G CA -0.844 44.271 45.100 0.024 0.000 1.248 81 G HN 0.022 nan 8.290 nan 0.000 0.589 82 I N 1.860 122.455 120.570 0.041 0.000 2.448 82 I HA 0.371 4.541 4.170 0.000 0.000 0.281 82 I C 0.778 176.941 176.117 0.077 0.000 1.027 82 I CA -0.561 60.777 61.300 0.064 0.000 1.111 82 I CB 1.366 39.407 38.000 0.069 0.000 1.236 82 I HN 0.540 nan 8.210 nan 0.000 0.452 83 K N 3.754 124.210 120.400 0.094 0.000 2.266 83 K HA 0.154 4.474 4.320 0.000 0.000 0.209 83 K C 0.729 177.457 176.600 0.212 0.000 1.065 83 K CA 0.285 56.639 56.287 0.111 0.000 0.946 83 K CB 0.669 33.215 32.500 0.077 0.000 1.069 83 K HN 0.440 nan 8.250 nan 0.000 0.472 84 Q N 1.018 120.922 119.800 0.174 0.000 2.235 84 Q HA 0.254 4.594 4.340 0.000 0.000 0.256 84 Q C -0.480 175.600 176.000 0.133 0.000 0.951 84 Q CA -0.101 55.794 55.803 0.154 0.000 0.890 84 Q CB 2.022 30.755 28.738 -0.009 0.000 1.279 84 Q HN 0.164 nan 8.270 nan 0.000 0.444 85 V N 1.832 121.774 119.914 0.047 0.000 4.785 85 V HA 0.188 4.308 4.120 0.000 0.000 0.500 85 V C 0.584 176.719 176.094 0.068 0.000 1.953 85 V CA 1.078 63.448 62.300 0.117 0.000 2.247 85 V CB -0.377 31.595 31.823 0.249 0.000 1.045 85 V HN 1.025 nan 8.190 nan 0.000 0.421 86 A N 1.164 123.684 122.820 -0.500 0.000 5.499 86 A HA -0.014 4.306 4.320 0.000 0.000 0.547 86 A C 0.297 178.064 177.584 0.306 0.000 1.592 86 A CA 2.602 54.420 52.037 -0.363 0.000 1.643 86 A CB -1.033 17.759 19.000 -0.345 0.000 1.539 86 A HN 2.192 nan 8.150 nan 0.000 0.645 87 F N -2.232 117.726 119.950 0.014 0.000 2.824 87 F HA 0.448 4.975 4.527 0.000 0.000 0.328 87 F C -1.819 173.989 175.800 0.013 0.000 1.055 87 F CA 0.322 58.347 58.000 0.043 0.000 0.848 87 F CB 0.097 39.151 39.000 0.090 0.000 2.741 87 F HN 1.403 nan 8.300 nan 0.000 0.376 88 D N 3.319 122.493 120.400 -2.044 0.000 2.712 88 D HA 0.409 5.049 4.640 0.000 0.000 0.231 88 D C -1.883 173.678 176.300 -1.231 0.000 1.105 88 D CA -0.359 52.713 54.000 -1.548 0.000 0.762 88 D CB 1.593 42.050 40.800 -0.571 0.000 2.410 88 D HN 0.798 nan 8.370 nan 0.000 0.467 89 R N 1.031 121.119 120.500 -0.687 0.000 3.197 89 R HA 0.575 4.915 4.340 0.000 0.000 0.261 89 R C -0.214 176.167 176.300 0.135 0.000 1.015 89 R CA 0.183 56.208 56.100 -0.125 0.000 0.949 89 R CB 0.876 31.229 30.300 0.087 0.000 1.256 89 R HN 0.938 nan 8.270 nan 0.000 0.514 90 G N 2.881 111.805 108.800 0.207 0.000 2.785 90 G HA2 -0.196 3.764 3.960 0.000 0.000 0.685 90 G HA3 -0.196 3.764 3.960 0.000 0.000 0.685 90 G C -1.712 173.291 174.900 0.170 0.000 1.480 90 G CA -0.294 45.013 45.100 0.345 0.000 0.915 90 G HN 0.351 nan 8.290 nan 0.000 0.576 91 P HA -0.166 nan 4.420 nan 0.000 0.202 91 P C 0.593 177.698 177.300 -0.325 0.000 1.149 91 P CA 1.901 64.615 63.100 -0.642 0.000 0.931 91 P CB -0.275 30.891 31.700 -0.890 0.000 0.762 92 Y N -1.694 118.471 120.300 -0.225 0.000 2.595 92 Y HA -0.161 4.389 4.550 0.000 0.000 0.071 92 Y C 0.349 176.199 175.900 -0.084 0.000 1.761 92 Y CA 0.251 58.285 58.100 -0.110 0.000 1.349 92 Y CB -1.994 36.451 38.460 -0.025 0.000 1.993 92 Y HN 0.092 nan 8.280 nan 0.000 0.269 93 K N 4.699 125.137 120.400 0.064 0.000 2.363 93 K HA 0.257 4.577 4.320 0.000 0.000 0.240 93 K C -0.284 176.452 176.600 0.227 0.000 1.169 93 K CA -0.566 55.769 56.287 0.081 0.000 1.131 93 K CB -0.324 32.182 32.500 0.011 0.000 1.771 93 K HN 0.620 nan 8.250 nan 0.000 0.380 94 Y N 0.598 120.961 120.300 0.105 0.000 3.086 94 Y HA -0.423 4.127 4.550 0.000 0.000 0.214 94 Y C 0.540 176.532 175.900 0.154 0.000 1.174 94 Y CA -0.375 57.791 58.100 0.110 0.000 1.167 94 Y CB -0.816 37.687 38.460 0.072 0.000 1.285 94 Y HN 0.605 nan 8.280 nan 0.000 0.562 95 H N 0.129 119.358 119.070 0.264 0.000 2.935 95 H HA 0.055 4.611 4.556 0.000 0.000 0.376 95 H C 1.533 176.956 175.328 0.158 0.000 1.307 95 H CA 0.694 56.843 56.048 0.168 0.000 1.442 95 H CB 0.755 30.622 29.762 0.175 0.000 1.427 95 H HN 0.387 nan 8.280 nan 0.000 0.615 96 G N 2.247 110.963 108.800 -0.141 0.000 2.499 96 G HA2 -0.262 3.698 3.960 0.000 0.000 0.221 96 G HA3 -0.262 3.698 3.960 0.000 0.000 0.221 96 G C 1.578 176.439 174.900 -0.064 0.000 1.109 96 G CA 0.598 45.616 45.100 -0.136 0.000 0.749 96 G HN 0.446 nan 8.290 nan 0.000 0.568 97 R N 0.452 120.910 120.500 -0.070 0.000 2.070 97 R HA -0.037 4.303 4.340 0.000 0.000 0.232 97 R C 2.694 178.998 176.300 0.006 0.000 1.138 97 R CA 1.106 57.184 56.100 -0.036 0.000 0.936 97 R CB -1.624 28.660 30.300 -0.026 0.000 0.839 97 R HN 0.318 nan 8.270 nan 0.000 0.429 98 V N 2.423 122.379 119.914 0.069 0.000 2.233 98 V HA -0.312 3.808 4.120 0.000 0.000 0.247 98 V C 2.325 178.534 176.094 0.191 0.000 1.050 98 V CA 2.160 64.503 62.300 0.072 0.000 1.010 98 V CB -0.606 31.230 31.823 0.021 0.000 0.637 98 V HN 0.372 nan 8.190 nan 0.000 0.444 99 K N 0.829 121.511 120.400 0.469 0.000 2.023 99 K HA -0.350 3.970 4.320 0.000 0.000 0.227 99 K C 2.255 178.950 176.600 0.159 0.000 1.054 99 K CA 2.166 58.715 56.287 0.437 0.000 0.977 99 K CB -0.978 31.578 32.500 0.093 0.000 0.733 99 K HN 0.467 nan 8.250 nan 0.000 0.451 100 A N 1.096 123.951 122.820 0.059 0.000 1.997 100 A HA -0.159 4.161 4.320 0.000 0.000 0.221 100 A C 1.770 179.349 177.584 -0.009 0.000 1.172 100 A CA 1.558 53.597 52.037 0.003 0.000 0.645 100 A CB -0.510 18.474 19.000 -0.027 0.000 0.813 100 A HN 0.311 nan 8.150 nan 0.000 0.454 101 L N -1.870 119.348 121.223 -0.008 0.000 3.094 101 L HA 0.413 4.753 4.340 0.000 0.000 0.254 101 L C 1.221 178.069 176.870 -0.037 0.000 1.298 101 L CA 0.291 55.098 54.840 -0.056 0.000 1.050 101 L CB 0.331 42.324 42.059 -0.111 0.000 1.420 101 L HN 0.405 nan 8.230 nan 0.000 0.548 102 A N -0.471 122.362 122.820 0.021 0.000 1.895 102 A HA 0.071 4.391 4.320 0.000 0.000 0.198 102 A C 1.798 179.407 177.584 0.042 0.000 1.709 102 A CA 0.195 52.262 52.037 0.049 0.000 1.194 102 A CB 0.333 19.400 19.000 0.112 0.000 1.260 102 A HN 0.401 nan 8.150 nan 0.000 0.441 103 E N -0.407 119.826 120.200 0.055 0.000 2.132 103 E HA 0.145 4.495 4.350 0.000 0.000 0.193 103 E C 1.858 178.446 176.600 -0.020 0.000 0.951 103 E CA 0.806 57.222 56.400 0.027 0.000 0.843 103 E CB -0.549 29.175 29.700 0.041 0.000 0.807 103 E HN 0.268 nan 8.360 nan 0.000 0.467 104 G N 1.779 110.564 108.800 -0.024 0.000 2.434 104 G HA2 -0.188 3.772 3.960 0.000 0.000 0.214 104 G HA3 -0.188 3.772 3.960 0.000 0.000 0.214 104 G C 1.857 176.710 174.900 -0.078 0.000 1.202 104 G CA 1.338 46.410 45.100 -0.047 0.000 0.788 104 G HN 0.403 nan 8.290 nan 0.000 0.539 105 A N 1.301 124.065 122.820 -0.094 0.000 1.971 105 A HA -0.254 4.066 4.320 0.000 0.000 0.222 105 A C 2.301 179.769 177.584 -0.193 0.000 1.182 105 A CA 2.812 54.763 52.037 -0.144 0.000 0.649 105 A CB -0.538 18.367 19.000 -0.158 0.000 0.818 105 A HN 0.443 nan 8.150 nan 0.000 0.458 106 R N 0.401 120.795 120.500 -0.177 0.000 2.097 106 R HA -0.203 4.137 4.340 0.000 0.000 0.236 106 R C 1.995 178.205 176.300 -0.150 0.000 1.135 106 R CA 2.444 58.425 56.100 -0.199 0.000 0.934 106 R CB -1.062 29.173 30.300 -0.108 0.000 0.846 106 R HN 0.667 nan 8.270 nan 0.000 0.431 107 E N -0.340 119.801 120.200 -0.098 0.000 2.072 107 E HA -0.153 4.197 4.350 0.000 0.000 0.218 107 E C 0.080 176.630 176.600 -0.084 0.000 1.051 107 E CA 1.638 57.993 56.400 -0.075 0.000 0.880 107 E CB -0.669 28.996 29.700 -0.058 0.000 0.783 107 E HN 0.506 nan 8.360 nan 0.000 0.473 108 G N -1.436 107.309 108.800 -0.091 0.000 2.325 108 G HA2 0.444 4.404 3.960 0.000 0.000 0.298 108 G HA3 0.444 4.404 3.960 0.000 0.000 0.298 108 G C 0.476 175.308 174.900 -0.114 0.000 1.134 108 G CA 0.043 45.091 45.100 -0.087 0.000 0.876 108 G HN 0.597 nan 8.290 nan 0.000 0.452 109 G N 1.852 110.593 108.800 -0.098 0.000 5.356 109 G HA2 -0.253 3.707 3.960 0.000 0.000 0.309 109 G HA3 -0.253 3.707 3.960 0.000 0.000 0.309 109 G C 0.380 175.185 174.900 -0.158 0.000 1.451 109 G CA 0.282 45.321 45.100 -0.101 0.000 0.978 109 G HN 1.052 nan 8.290 nan 0.000 0.771 110 L N 2.757 123.794 121.223 -0.310 0.000 2.597 110 L HA 0.260 4.600 4.340 0.000 0.000 0.271 110 L C 1.862 178.400 176.870 -0.552 0.000 1.157 110 L CA 1.109 55.525 54.840 -0.706 0.000 0.928 110 L CB 0.917 42.242 42.059 -1.224 0.000 1.216 110 L HN 0.627 nan 8.230 nan 0.000 0.481 111 E N 4.858 124.903 120.200 -0.259 0.000 2.338 111 E HA -0.161 4.189 4.350 0.000 0.000 0.197 111 E C 0.413 177.030 176.600 0.028 0.000 1.007 111 E CA 0.606 56.992 56.400 -0.023 0.000 0.849 111 E CB 0.068 29.847 29.700 0.131 0.000 0.774 111 E HN 0.498 nan 8.360 nan 0.000 0.506 112 F N 0.000 119.959 119.950 0.015 0.000 2.286 112 F HA 0.000 4.527 4.527 0.000 0.000 0.279 112 F CA 0.000 58.012 58.000 0.020 0.000 1.383 112 F CB 0.000 39.014 39.000 0.023 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574