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 1y81_1_A DATA FIRST_RESID 6 DATA SEQUENCE FRKIALVGAS KNPAKYGNII LKDLLSKGFE VLPVNPNYDE IEGLKCYRSV DATA SEQUENCE RELPKDVDVI VFVVPPKVGL QVAKEAVEAG FKKLWFQPGA ESEEIRRFLE DATA SEQUENCE KAGVEYSFGR CIXVET 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.986 175.800 0.310 0.000 0.967 6 F CA 0.000 58.119 58.000 0.199 0.000 1.383 6 F CB 0.000 39.051 39.000 0.086 0.000 1.145 7 R N 0.794 121.552 120.500 0.430 0.000 2.493 7 R HA 0.437 4.777 4.340 -0.001 0.000 0.177 7 R C 0.041 176.512 176.300 0.285 0.000 0.861 7 R CA 0.806 57.083 56.100 0.294 0.000 1.083 7 R CB 0.127 nan 30.300 nan 0.000 1.328 7 R HN 0.521 nan 8.270 nan 0.000 0.615 8 K N 1.208 121.714 120.400 0.175 0.000 2.339 8 K HA 0.631 4.951 4.320 -0.001 0.000 0.264 8 K C -1.514 175.072 176.600 -0.022 0.000 0.986 8 K CA -0.425 55.911 56.287 0.080 0.000 0.866 8 K CB 1.064 33.596 32.500 0.053 0.000 1.103 8 K HN 0.314 nan 8.250 nan 0.000 0.441 9 I N 3.561 124.079 120.570 -0.087 0.000 2.418 9 I HA 0.347 4.517 4.170 -0.001 0.000 0.287 9 I C -0.190 175.781 176.117 -0.244 0.000 1.008 9 I CA -0.895 60.258 61.300 -0.246 0.000 1.104 9 I CB 1.954 39.738 38.000 -0.360 0.000 1.264 9 I HN 0.632 nan 8.210 nan 0.000 0.438 10 A N 6.545 129.177 122.820 -0.314 0.000 2.310 10 A HA 0.699 5.019 4.320 -0.001 0.000 0.299 10 A C -0.878 176.503 177.584 -0.338 0.000 1.147 10 A CA -0.351 51.489 52.037 -0.330 0.000 0.818 10 A CB 0.949 19.687 19.000 -0.437 0.000 1.096 10 A HN 0.603 nan 8.150 nan 0.000 0.495 11 L N 3.737 124.798 121.223 -0.270 0.000 2.366 11 L HA 0.453 4.793 4.340 -0.001 0.000 0.266 11 L C -0.803 175.924 176.870 -0.238 0.000 1.010 11 L CA -0.189 54.502 54.840 -0.248 0.000 0.879 11 L CB 1.306 43.265 42.059 -0.167 0.000 1.228 11 L HN 0.379 nan 8.230 nan 0.000 0.439 12 V N 5.603 125.298 119.914 -0.366 0.000 2.427 12 V HA 0.522 4.641 4.120 -0.001 0.000 0.268 12 V C 1.281 177.273 176.094 -0.170 0.000 1.046 12 V CA 0.807 62.897 62.300 -0.351 0.000 0.970 12 V CB 0.433 31.832 31.823 -0.705 0.000 1.001 12 V HN 1.011 nan 8.190 nan 0.000 0.476 13 G N 4.122 112.881 108.800 -0.068 0.000 2.159 13 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.227 13 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.227 13 G C 0.435 175.357 174.900 0.037 0.000 0.986 13 G CA 0.010 45.116 45.100 0.011 0.000 0.651 13 G HN 1.442 nan 8.290 nan 0.000 0.523 14 A N -0.235 122.592 122.820 0.011 0.000 2.561 14 A HA 0.617 4.936 4.320 -0.001 0.000 0.234 14 A C 0.795 178.420 177.584 0.068 0.000 1.055 14 A CA 1.634 53.681 52.037 0.016 0.000 0.756 14 A CB 0.548 19.545 19.000 -0.005 0.000 0.986 14 A HN 1.816 nan 8.150 nan 0.000 0.505 15 S N 0.326 116.019 115.700 -0.011 0.000 2.564 15 S HA 0.480 4.949 4.470 -0.001 0.000 0.274 15 S C 0.434 174.841 174.600 -0.322 0.000 1.124 15 S CA -0.693 57.464 58.200 -0.072 0.000 0.869 15 S CB 1.434 64.661 63.200 0.046 0.000 1.105 15 S HN 0.637 nan 8.310 nan 0.000 0.472 16 K N 1.087 121.071 120.400 -0.694 0.000 2.418 16 K HA 0.116 4.436 4.320 -0.001 0.000 0.195 16 K C 0.300 176.758 176.600 -0.236 0.000 1.035 16 K CA 0.030 56.015 56.287 -0.503 0.000 1.003 16 K CB -0.049 32.044 32.500 -0.678 0.000 0.793 16 K HN 0.429 nan 8.250 nan 0.000 0.494 17 N N 2.288 120.900 118.700 -0.147 0.000 2.406 17 N HA 0.002 4.741 4.740 -0.001 0.000 0.265 17 N C -1.889 173.576 175.510 -0.074 0.000 1.203 17 N CA -1.786 51.225 53.050 -0.064 0.000 0.945 17 N CB 1.098 39.583 38.487 -0.003 0.000 1.165 17 N HN -0.069 nan 8.380 nan 0.000 0.485 18 P HA -0.084 nan 4.420 nan 0.000 0.225 18 P C 0.531 177.774 177.300 -0.096 0.000 1.148 18 P CA 0.737 63.789 63.100 -0.080 0.000 0.779 18 P CB 0.178 31.838 31.700 -0.066 0.000 0.780 19 A N -0.861 121.907 122.820 -0.087 0.000 2.169 19 A HA 0.003 4.322 4.320 -0.001 0.000 0.212 19 A C 1.188 178.680 177.584 -0.153 0.000 1.153 19 A CA 0.712 52.682 52.037 -0.111 0.000 0.756 19 A CB -0.433 18.525 19.000 -0.071 0.000 0.813 19 A HN 0.034 nan 8.150 nan 0.000 0.471 20 K N -0.924 119.407 120.400 -0.115 0.000 2.130 20 K HA 0.321 4.640 4.320 -0.001 0.000 0.268 20 K C -0.132 176.407 176.600 -0.101 0.000 0.983 20 K CA -0.581 55.657 56.287 -0.082 0.000 0.893 20 K CB 0.810 33.311 32.500 0.002 0.000 1.066 20 K HN 0.243 nan 8.250 nan 0.000 0.450 21 Y N 0.870 121.175 120.300 0.009 0.000 2.315 21 Y HA -0.191 4.358 4.550 -0.001 0.000 0.288 21 Y C 2.161 178.056 175.900 -0.008 0.000 1.154 21 Y CA 1.930 60.034 58.100 0.006 0.000 1.229 21 Y CB -0.426 38.046 38.460 0.020 0.000 0.980 21 Y HN 0.913 nan 8.280 nan 0.000 0.540 22 G N -0.410 108.467 108.800 0.128 0.000 2.442 22 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.219 22 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.219 22 G C 1.720 176.625 174.900 0.008 0.000 1.141 22 G CA 1.162 46.296 45.100 0.057 0.000 0.763 22 G HN 0.413 nan 8.290 nan 0.000 0.554 23 N N 0.227 118.918 118.700 -0.015 0.000 2.220 23 N HA 0.003 4.742 4.740 -0.001 0.000 0.182 23 N C 2.386 177.877 175.510 -0.032 0.000 1.023 23 N CA 0.585 53.606 53.050 -0.049 0.000 0.856 23 N CB 0.008 38.447 38.487 -0.080 0.000 0.997 23 N HN 0.324 nan 8.380 nan 0.000 0.429 24 I N 1.395 121.949 120.570 -0.026 0.000 2.163 24 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 24 I C 2.228 178.370 176.117 0.041 0.000 1.085 24 I CA 1.055 62.351 61.300 -0.006 0.000 1.347 24 I CB -0.238 37.738 38.000 -0.040 0.000 1.044 24 I HN 0.127 nan 8.210 nan 0.000 0.408 25 I N -0.018 120.598 120.570 0.077 0.000 2.179 25 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 25 I C 2.522 178.628 176.117 -0.019 0.000 1.088 25 I CA 1.094 62.414 61.300 0.034 0.000 1.357 25 I CB -0.379 37.633 38.000 0.020 0.000 1.051 25 I HN 0.230 nan 8.210 nan 0.000 0.409 26 L N 1.205 122.413 121.223 -0.025 0.000 1.990 26 L HA -0.262 4.077 4.340 -0.001 0.000 0.213 26 L C 2.425 179.285 176.870 -0.017 0.000 1.072 26 L CA 1.992 56.810 54.840 -0.035 0.000 0.755 26 L CB -0.719 41.316 42.059 -0.040 0.000 0.889 26 L HN 0.112 nan 8.230 nan 0.000 0.432 27 K N -0.756 119.636 120.400 -0.013 0.000 2.057 27 K HA -0.224 4.095 4.320 -0.001 0.000 0.207 27 K C 1.914 178.524 176.600 0.016 0.000 1.049 27 K CA 1.694 57.979 56.287 -0.003 0.000 0.931 27 K CB -0.376 32.117 32.500 -0.012 0.000 0.714 27 K HN 0.479 nan 8.250 nan 0.000 0.440 28 D N 0.993 121.404 120.400 0.020 0.000 2.092 28 D HA -0.154 4.485 4.640 -0.001 0.000 0.193 28 D C 1.852 178.190 176.300 0.063 0.000 0.994 28 D CA 1.144 55.166 54.000 0.037 0.000 0.828 28 D CB 0.017 40.839 40.800 0.035 0.000 0.963 28 D HN 0.050 nan 8.370 nan 0.000 0.450 29 L N -0.122 121.125 121.223 0.039 0.000 2.093 29 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 29 L C 2.589 179.589 176.870 0.217 0.000 1.085 29 L CA 0.525 55.424 54.840 0.099 0.000 0.755 29 L CB -0.408 41.590 42.059 -0.102 0.000 0.904 29 L HN 0.212 nan 8.230 nan 0.000 0.435 30 L N -0.291 120.996 121.223 0.107 0.000 2.046 30 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 30 L C 2.892 179.806 176.870 0.073 0.000 1.077 30 L CA 1.586 56.479 54.840 0.087 0.000 0.747 30 L CB -0.646 41.437 42.059 0.041 0.000 0.896 30 L HN 0.400 nan 8.230 nan 0.000 0.432 31 S N -0.293 115.445 115.700 0.064 0.000 2.419 31 S HA -0.189 4.280 4.470 -0.001 0.000 0.233 31 S C 1.747 176.376 174.600 0.048 0.000 1.016 31 S CA 0.941 59.168 58.200 0.045 0.000 0.974 31 S CB -0.262 62.962 63.200 0.038 0.000 0.786 31 S HN 0.405 nan 8.310 nan 0.000 0.492 32 K N 0.546 121.004 120.400 0.097 0.000 2.404 32 K HA 0.308 4.628 4.320 -0.001 0.000 0.194 32 K C 1.174 177.726 176.600 -0.082 0.000 1.023 32 K CA 0.348 56.678 56.287 0.071 0.000 1.094 32 K CB -0.039 32.605 32.500 0.241 0.000 0.841 32 K HN 0.538 nan 8.250 nan 0.000 0.523 33 G N 1.197 109.971 108.800 -0.043 0.000 2.159 33 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.256 33 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.256 33 G C -0.053 174.748 174.900 -0.165 0.000 0.977 33 G CA -0.334 44.695 45.100 -0.117 0.000 0.652 33 G HN 0.183 nan 8.290 nan 0.000 0.531 34 F N 1.135 121.082 119.950 -0.004 0.000 2.459 34 F HA 0.431 4.957 4.527 -0.002 0.000 0.346 34 F C 1.069 176.863 175.800 -0.012 0.000 1.128 34 F CA -0.043 57.955 58.000 -0.004 0.000 1.268 34 F CB 0.762 39.753 39.000 -0.014 0.000 1.161 34 F HN 0.185 nan 8.300 nan 0.000 0.583 35 E N 2.418 122.730 120.200 0.188 0.000 2.223 35 E HA 0.402 4.751 4.350 -0.001 0.000 0.282 35 E C -1.547 175.102 176.600 0.082 0.000 1.046 35 E CA -0.343 56.119 56.400 0.105 0.000 0.857 35 E CB 0.662 30.407 29.700 0.074 0.000 1.055 35 E HN 0.411 nan 8.360 nan 0.000 0.409 36 V N 5.828 125.769 119.914 0.046 0.000 2.531 36 V HA 0.299 4.418 4.120 -0.001 0.000 0.301 36 V C -0.705 175.388 176.094 -0.002 0.000 1.034 36 V CA -0.918 61.377 62.300 -0.008 0.000 0.865 36 V CB 1.385 33.194 31.823 -0.024 0.000 0.995 36 V HN 0.594 nan 8.190 nan 0.000 0.424 37 L N 7.931 129.133 121.223 -0.035 0.000 2.301 37 L HA 0.525 4.865 4.340 -0.001 0.000 0.278 37 L C -2.282 174.591 176.870 0.006 0.000 1.022 37 L CA -1.484 53.368 54.840 0.021 0.000 0.854 37 L CB 1.443 43.457 42.059 -0.075 0.000 1.226 37 L HN 0.419 nan 8.230 nan 0.000 0.429 38 P HA 0.155 nan 4.420 nan 0.000 0.271 38 P C -0.833 176.524 177.300 0.096 0.000 1.216 38 P CA -0.136 62.988 63.100 0.040 0.000 0.776 38 P CB 1.146 32.871 31.700 0.042 0.000 0.881 39 V N 3.813 123.738 119.914 0.018 0.000 2.447 39 V HA 0.530 4.649 4.120 -0.001 0.000 0.292 39 V C -0.255 175.852 176.094 0.021 0.000 1.021 39 V CA -0.295 62.020 62.300 0.025 0.000 0.850 39 V CB 1.148 32.914 31.823 -0.094 0.000 1.005 39 V HN 0.665 nan 8.190 nan 0.000 0.426 40 N N 6.039 124.774 118.700 0.059 0.000 2.999 40 N HA 0.289 5.028 4.740 -0.001 0.000 0.244 40 N C -2.623 172.881 175.510 -0.009 0.000 1.106 40 N CA -0.960 52.116 53.050 0.043 0.000 1.018 40 N CB 3.231 41.809 38.487 0.151 0.000 1.600 40 N HN 0.125 nan 8.380 nan 0.000 0.621 41 P HA 0.012 nan 4.420 nan 0.000 0.223 41 P C 0.534 177.735 177.300 -0.165 0.000 1.144 41 P CA 1.165 64.219 63.100 -0.078 0.000 0.783 41 P CB 0.266 31.928 31.700 -0.063 0.000 0.771 42 N N -2.331 116.170 118.700 -0.331 0.000 2.396 42 N HA -0.078 4.662 4.740 -0.001 0.000 0.180 42 N C -0.300 174.808 175.510 -0.670 0.000 1.028 42 N CA 0.488 53.171 53.050 -0.610 0.000 0.893 42 N CB -0.103 37.768 38.487 -1.026 0.000 0.967 42 N HN 0.210 nan 8.380 nan 0.000 0.440 43 Y N -0.115 120.173 120.300 -0.019 0.000 2.409 43 Y HA 0.166 4.715 4.550 -0.001 0.000 0.343 43 Y C 0.578 176.455 175.900 -0.038 0.000 0.973 43 Y CA -1.648 56.437 58.100 -0.026 0.000 1.064 43 Y CB 1.114 39.560 38.460 -0.023 0.000 1.207 43 Y HN -0.066 nan 8.280 nan 0.000 0.452 44 D N 0.313 120.777 120.400 0.108 0.000 2.305 44 D HA -0.024 4.615 4.640 -0.001 0.000 0.206 44 D C -0.211 176.092 176.300 0.005 0.000 0.974 44 D CA 0.688 54.701 54.000 0.022 0.000 0.871 44 D CB 0.415 41.214 40.800 -0.002 0.000 0.947 44 D HN 0.683 nan 8.370 nan 0.000 0.516 45 E N -0.061 120.162 120.200 0.039 0.000 2.366 45 E HA 0.625 4.974 4.350 -0.001 0.000 0.278 45 E C -1.253 175.336 176.600 -0.018 0.000 0.923 45 E CA -0.838 55.562 56.400 -0.001 0.000 0.761 45 E CB 1.479 31.167 29.700 -0.020 0.000 1.231 45 E HN 0.080 nan 8.360 nan 0.000 0.443 46 I N 1.771 122.313 120.570 -0.046 0.000 2.499 46 I HA 0.344 4.513 4.170 -0.001 0.000 0.288 46 I C -0.307 175.768 176.117 -0.069 0.000 1.048 46 I CA -0.981 60.258 61.300 -0.102 0.000 1.062 46 I CB 1.941 39.858 38.000 -0.138 0.000 1.238 46 I HN 0.602 nan 8.210 nan 0.000 0.426 47 E N 4.251 124.406 120.200 -0.074 0.000 2.539 47 E HA -0.268 4.081 4.350 -0.001 0.000 0.253 47 E C 1.103 177.683 176.600 -0.033 0.000 1.145 47 E CA 1.226 57.597 56.400 -0.049 0.000 0.738 47 E CB -1.323 28.352 29.700 -0.041 0.000 1.308 47 E HN 1.244 nan 8.360 nan 0.000 0.409 48 G N -0.858 107.922 108.800 -0.034 0.000 2.234 48 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.260 48 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.260 48 G C 0.375 175.262 174.900 -0.021 0.000 0.987 48 G CA 0.438 45.523 45.100 -0.024 0.000 0.625 48 G HN 0.275 nan 8.290 nan 0.000 0.532 49 L N 0.856 122.068 121.223 -0.019 0.000 2.331 49 L HA 0.428 4.767 4.340 -0.001 0.000 0.278 49 L C 0.966 177.822 176.870 -0.024 0.000 1.106 49 L CA -0.853 53.981 54.840 -0.009 0.000 0.824 49 L CB 1.074 43.137 42.059 0.007 0.000 1.142 49 L HN 0.186 nan 8.230 nan 0.000 0.443 50 K N 2.730 123.103 120.400 -0.045 0.000 2.504 50 K HA -0.042 4.277 4.320 -0.001 0.000 0.278 50 K C -0.725 175.793 176.600 -0.137 0.000 1.025 50 K CA 0.234 56.442 56.287 -0.132 0.000 1.093 50 K CB 0.204 32.578 32.500 -0.210 0.000 0.873 50 K HN 0.580 nan 8.250 nan 0.000 0.483 51 C N 6.982 126.200 119.300 -0.137 0.000 2.303 51 C HA 0.477 4.936 4.460 -0.001 0.000 0.326 51 C C -0.893 174.025 174.990 -0.121 0.000 1.285 51 C CA -0.765 58.232 59.018 -0.035 0.000 1.675 51 C CB -0.871 26.903 27.740 0.057 0.000 2.289 51 C HN 0.795 nan 8.230 nan 0.000 0.512 52 Y N 4.153 124.447 120.300 -0.010 0.000 2.309 52 Y HA 0.294 4.843 4.550 -0.001 0.000 0.327 52 Y C 1.898 177.786 175.900 -0.021 0.000 1.172 52 Y CA -0.112 57.977 58.100 -0.017 0.000 1.280 52 Y CB 0.770 39.209 38.460 -0.034 0.000 1.234 52 Y HN 0.629 nan 8.280 nan 0.000 0.512 53 R N 0.451 121.017 120.500 0.109 0.000 2.090 53 R HA -0.002 4.337 4.340 -0.001 0.000 0.228 53 R C 0.462 176.794 176.300 0.053 0.000 1.110 53 R CA 0.939 57.070 56.100 0.052 0.000 0.973 53 R CB -0.669 29.648 30.300 0.029 0.000 0.869 53 R HN 0.785 nan 8.270 nan 0.000 0.440 54 S N -1.913 113.836 115.700 0.081 0.000 2.596 54 S HA 0.282 4.751 4.470 -0.001 0.000 0.270 54 S C 1.026 175.641 174.600 0.026 0.000 1.155 54 S CA -0.302 57.923 58.200 0.042 0.000 0.827 54 S CB 1.747 64.973 63.200 0.044 0.000 1.130 54 S HN 0.172 nan 8.310 nan 0.000 0.467 55 V N -0.497 119.404 119.914 -0.022 0.000 2.759 55 V HA 0.000 4.120 4.120 -0.001 0.000 0.256 55 V C 2.403 178.534 176.094 0.063 0.000 1.080 55 V CA 1.387 63.641 62.300 -0.077 0.000 1.101 55 V CB -1.552 30.203 31.823 -0.113 0.000 0.698 55 V HN 0.730 nan 8.190 nan 0.000 0.477 56 R N 0.148 120.710 120.500 0.103 0.000 2.193 56 R HA -0.031 4.308 4.340 -0.001 0.000 0.229 56 R C 2.109 178.486 176.300 0.128 0.000 1.110 56 R CA 1.591 57.771 56.100 0.134 0.000 0.988 56 R CB -0.991 29.367 30.300 0.097 0.000 0.871 56 R HN 0.884 nan 8.270 nan 0.000 0.458 57 E N -0.308 119.963 120.200 0.118 0.000 2.478 57 E HA 0.161 4.510 4.350 -0.001 0.000 0.194 57 E C 0.070 176.720 176.600 0.084 0.000 1.045 57 E CA -0.185 56.313 56.400 0.163 0.000 0.868 57 E CB 0.101 29.974 29.700 0.289 0.000 0.885 57 E HN 0.343 nan 8.360 nan 0.000 0.505 58 L N 3.077 124.254 121.223 -0.075 0.000 2.461 58 L HA 0.142 4.481 4.340 -0.001 0.000 0.272 58 L C -1.865 175.014 176.870 0.014 0.000 1.197 58 L CA -1.892 52.773 54.840 -0.292 0.000 0.836 58 L CB -0.089 41.758 42.059 -0.354 0.000 1.105 58 L HN -0.102 nan 8.230 nan 0.000 0.477 59 P HA 0.031 nan 4.420 nan 0.000 0.269 59 P C -0.355 177.057 177.300 0.186 0.000 1.209 59 P CA -0.331 62.814 63.100 0.076 0.000 0.776 59 P CB 0.584 32.311 31.700 0.046 0.000 0.876 60 K N 1.502 121.974 120.400 0.120 0.000 2.439 60 K HA -0.075 4.244 4.320 -0.001 0.000 0.197 60 K C 0.828 177.506 176.600 0.130 0.000 1.041 60 K CA 0.999 57.324 56.287 0.063 0.000 0.970 60 K CB -0.411 32.051 32.500 -0.064 0.000 0.773 60 K HN 0.591 nan 8.250 nan 0.000 0.479 61 D N 0.142 120.618 120.400 0.127 0.000 2.325 61 D HA -0.026 4.614 4.640 -0.001 0.000 0.225 61 D C 0.275 176.649 176.300 0.123 0.000 1.096 61 D CA -0.271 53.794 54.000 0.108 0.000 0.844 61 D CB -0.252 40.590 40.800 0.070 0.000 0.925 61 D HN -0.279 nan 8.370 nan 0.000 0.513 62 V N 1.836 121.850 119.914 0.166 0.000 2.529 62 V HA -0.055 4.064 4.120 -0.001 0.000 0.292 62 V C 1.112 177.266 176.094 0.099 0.000 1.028 62 V CA 0.204 62.540 62.300 0.060 0.000 1.074 62 V CB 1.137 32.887 31.823 -0.121 0.000 0.958 62 V HN 0.053 nan 8.190 nan 0.000 0.481 63 D N 2.880 123.311 120.400 0.051 0.000 2.162 63 D HA 0.043 4.683 4.640 -0.001 0.000 0.203 63 D C 0.363 176.686 176.300 0.038 0.000 0.967 63 D CA 1.120 55.183 54.000 0.105 0.000 0.840 63 D CB 0.582 41.494 40.800 0.186 0.000 0.972 63 D HN 0.351 nan 8.370 nan 0.000 0.482 64 V N 0.357 120.172 119.914 -0.165 0.000 3.012 64 V HA 0.370 4.489 4.120 -0.001 0.000 0.307 64 V C -1.649 174.255 176.094 -0.316 0.000 1.166 64 V CA -0.842 61.289 62.300 -0.282 0.000 0.974 64 V CB 2.465 33.794 31.823 -0.823 0.000 1.040 64 V HN -0.133 nan 8.190 nan 0.000 0.428 65 I N 5.912 126.350 120.570 -0.220 0.000 2.330 65 I HA 0.456 4.625 4.170 -0.001 0.000 0.289 65 I C -0.469 175.530 176.117 -0.198 0.000 1.001 65 I CA -0.834 60.283 61.300 -0.305 0.000 1.193 65 I CB 1.818 39.612 38.000 -0.343 0.000 1.345 65 I HN 0.293 nan 8.210 nan 0.000 0.461 66 V N 7.159 126.887 119.914 -0.310 0.000 2.407 66 V HA 0.321 4.441 4.120 -0.001 0.000 0.278 66 V C -0.313 175.650 176.094 -0.219 0.000 1.037 66 V CA -0.301 61.899 62.300 -0.167 0.000 0.900 66 V CB 1.033 32.669 31.823 -0.311 0.000 0.983 66 V HN 0.381 nan 8.190 nan 0.000 0.459 67 F N 3.595 123.423 119.950 -0.202 0.000 2.411 67 F HA 0.508 5.034 4.527 -0.001 0.000 0.352 67 F C 0.345 176.134 175.800 -0.019 0.000 1.123 67 F CA -0.421 57.478 58.000 -0.168 0.000 1.044 67 F CB 1.858 40.657 39.000 -0.336 0.000 1.135 67 F HN 0.255 nan 8.300 nan 0.000 0.461 68 V N 6.202 126.189 119.914 0.121 0.000 2.727 68 V HA 0.332 4.451 4.120 -0.001 0.000 0.336 68 V C -0.776 175.391 176.094 0.122 0.000 1.228 68 V CA -0.219 62.155 62.300 0.123 0.000 1.270 68 V CB 0.237 32.113 31.823 0.089 0.000 1.486 68 V HN 0.493 nan 8.190 nan 0.000 0.638 69 V N -0.351 119.660 119.914 0.163 0.000 2.960 69 V HA 0.813 4.932 4.120 -0.001 0.000 0.315 69 V C -2.662 173.514 176.094 0.135 0.000 1.087 69 V CA -2.783 59.599 62.300 0.137 0.000 0.982 69 V CB 1.510 33.415 31.823 0.137 0.000 1.039 69 V HN 0.295 nan 8.190 nan 0.000 0.437 70 P HA 0.225 nan 4.420 nan 0.000 0.267 70 P C -2.130 175.205 177.300 0.059 0.000 1.200 70 P CA -1.027 62.108 63.100 0.059 0.000 0.772 70 P CB -0.015 31.708 31.700 0.040 0.000 0.855 71 P HA -0.193 nan 4.420 nan 0.000 0.217 71 P C 1.252 178.542 177.300 -0.016 0.000 1.148 71 P CA 1.503 64.586 63.100 -0.028 0.000 0.828 71 P CB -0.052 31.589 31.700 -0.098 0.000 0.783 72 K N -0.454 119.941 120.400 -0.008 0.000 2.057 72 K HA -0.051 4.269 4.320 -0.001 0.000 0.207 72 K C 2.337 178.945 176.600 0.013 0.000 1.049 72 K CA 1.276 57.558 56.287 -0.009 0.000 0.931 72 K CB -1.666 30.829 32.500 -0.008 0.000 0.714 72 K HN 0.098 nan 8.250 nan 0.000 0.440 73 V N 0.413 120.353 119.914 0.043 0.000 2.358 73 V HA -0.100 4.019 4.120 -0.001 0.000 0.246 73 V C 2.649 178.822 176.094 0.132 0.000 1.047 73 V CA 2.102 64.445 62.300 0.072 0.000 1.035 73 V CB -1.230 30.639 31.823 0.078 0.000 0.658 73 V HN 0.592 nan 8.190 nan 0.000 0.452 74 G N -0.029 108.881 108.800 0.183 0.000 2.442 74 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 74 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 74 G C 1.596 176.603 174.900 0.180 0.000 1.141 74 G CA 1.224 46.512 45.100 0.313 0.000 0.763 74 G HN 0.432 nan 8.290 nan 0.000 0.554 75 L N 0.439 121.681 121.223 0.033 0.000 2.017 75 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 75 L C 2.992 179.800 176.870 -0.103 0.000 1.073 75 L CA 2.146 56.939 54.840 -0.077 0.000 0.745 75 L CB -0.652 41.339 42.059 -0.113 0.000 0.894 75 L HN 0.355 nan 8.230 nan 0.000 0.432 76 Q N -1.349 118.430 119.800 -0.034 0.000 2.050 76 Q HA -0.183 4.157 4.340 -0.001 0.000 0.202 76 Q C 2.144 178.163 176.000 0.032 0.000 0.980 76 Q CA 2.013 57.797 55.803 -0.031 0.000 0.840 76 Q CB -0.411 28.327 28.738 0.000 0.000 0.898 76 Q HN 0.446 nan 8.270 nan 0.000 0.424 77 V N 0.991 120.988 119.914 0.138 0.000 2.427 77 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 77 V C 2.230 178.522 176.094 0.329 0.000 1.051 77 V CA 1.694 64.131 62.300 0.228 0.000 1.048 77 V CB -0.993 31.003 31.823 0.288 0.000 0.666 77 V HN 0.414 nan 8.190 nan 0.000 0.456 78 A N 0.015 123.044 122.820 0.349 0.000 1.933 78 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 78 A C 2.481 180.244 177.584 0.299 0.000 1.175 78 A CA 1.998 54.254 52.037 0.365 0.000 0.628 78 A CB -0.439 18.739 19.000 0.296 0.000 0.814 78 A HN 0.438 nan 8.150 nan 0.000 0.444 79 K N -0.261 120.114 120.400 -0.041 0.000 2.026 79 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 79 K C 1.954 178.639 176.600 0.142 0.000 1.048 79 K CA 1.761 57.988 56.287 -0.099 0.000 0.929 79 K CB -0.663 31.631 32.500 -0.344 0.000 0.713 79 K HN 0.825 nan 8.250 nan 0.000 0.439 80 E N 0.037 120.309 120.200 0.120 0.000 2.077 80 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 80 E C 2.251 178.983 176.600 0.219 0.000 0.989 80 E CA 1.164 57.650 56.400 0.143 0.000 0.800 80 E CB -0.325 29.442 29.700 0.111 0.000 0.746 80 E HN 0.465 nan 8.360 nan 0.000 0.452 81 A N 0.853 123.842 122.820 0.282 0.000 1.877 81 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 81 A C 2.510 180.345 177.584 0.418 0.000 1.186 81 A CA 1.314 53.589 52.037 0.397 0.000 0.620 81 A CB -0.700 18.525 19.000 0.375 0.000 0.822 81 A HN 0.129 nan 8.150 nan 0.000 0.443 82 V N -0.075 120.054 119.914 0.359 0.000 2.307 82 V HA -0.244 3.876 4.120 -0.001 0.000 0.245 82 V C 2.505 178.712 176.094 0.189 0.000 1.045 82 V CA 2.175 64.645 62.300 0.285 0.000 1.024 82 V CB -0.691 31.340 31.823 0.347 0.000 0.651 82 V HN 0.713 nan 8.190 nan 0.000 0.449 83 E N 0.154 120.471 120.200 0.196 0.000 2.160 83 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 83 E C 2.011 178.653 176.600 0.070 0.000 0.991 83 E CA 1.381 57.855 56.400 0.122 0.000 0.810 83 E CB -0.126 29.644 29.700 0.118 0.000 0.742 83 E HN 0.586 nan 8.360 nan 0.000 0.466 84 A N -0.435 122.440 122.820 0.092 0.000 2.238 84 A HA 0.229 4.548 4.320 -0.001 0.000 0.208 84 A C 1.535 178.962 177.584 -0.262 0.000 1.177 84 A CA 0.967 53.004 52.037 -0.001 0.000 0.804 84 A CB -0.074 19.031 19.000 0.174 0.000 0.823 84 A HN 0.415 nan 8.150 nan 0.000 0.482 85 G N -1.998 106.696 108.800 -0.176 0.000 2.144 85 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.218 85 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.218 85 G C -0.110 174.604 174.900 -0.309 0.000 0.988 85 G CA -0.056 44.893 45.100 -0.253 0.000 0.659 85 G HN 0.287 nan 8.290 nan 0.000 0.522 86 F N 0.216 120.205 119.950 0.066 0.000 2.399 86 F HA 0.616 5.143 4.527 -0.001 0.000 0.342 86 F C 1.129 176.984 175.800 0.092 0.000 1.106 86 F CA 0.628 58.670 58.000 0.070 0.000 1.196 86 F CB 1.391 40.432 39.000 0.067 0.000 1.163 86 F HN 0.156 nan 8.300 nan 0.000 0.547 87 K N 1.773 122.336 120.400 0.272 0.000 2.477 87 K HA 0.285 4.604 4.320 -0.001 0.000 0.208 87 K C 0.170 176.891 176.600 0.201 0.000 1.117 87 K CA -0.088 56.312 56.287 0.188 0.000 1.039 87 K CB 0.065 32.637 32.500 0.119 0.000 0.937 87 K HN 0.625 nan 8.250 nan 0.000 0.570 88 K N 1.146 121.686 120.400 0.233 0.000 2.616 88 K HA 0.524 4.843 4.320 -0.001 0.000 0.241 88 K C -1.472 175.264 176.600 0.227 0.000 0.961 88 K CA -0.428 55.996 56.287 0.228 0.000 0.942 88 K CB 1.296 33.932 32.500 0.226 0.000 1.153 88 K HN 0.191 nan 8.250 nan 0.000 0.452 89 L N 3.210 124.603 121.223 0.282 0.000 2.343 89 L HA 0.464 4.803 4.340 -0.001 0.000 0.278 89 L C -0.807 176.223 176.870 0.267 0.000 0.996 89 L CA -0.893 54.105 54.840 0.263 0.000 0.831 89 L CB 1.266 43.483 42.059 0.263 0.000 1.232 89 L HN 0.522 nan 8.230 nan 0.000 0.413 90 W N 5.209 126.501 121.300 -0.014 0.000 2.376 90 W HA 0.457 5.117 4.660 -0.001 0.000 0.312 90 W C -1.848 174.639 176.519 -0.054 0.000 1.060 90 W CA -1.040 56.342 57.345 0.062 0.000 1.221 90 W CB 1.322 30.776 29.460 -0.010 0.000 1.281 90 W HN 0.259 nan 8.180 nan 0.000 0.456 91 F N 5.316 125.396 119.950 0.217 0.000 2.388 91 F HA 0.194 4.721 4.527 -0.001 0.000 0.358 91 F C 1.048 176.924 175.800 0.127 0.000 1.122 91 F CA -0.647 57.454 58.000 0.169 0.000 1.056 91 F CB 1.019 39.969 39.000 -0.082 0.000 1.155 91 F HN 0.062 nan 8.300 nan 0.000 0.461 92 Q N 3.853 123.872 119.800 0.365 0.000 2.395 92 Q HA 0.123 4.462 4.340 -0.001 0.000 0.271 92 Q C -2.260 173.797 176.000 0.094 0.000 1.026 92 Q CA -1.669 54.275 55.803 0.235 0.000 0.900 92 Q CB 0.351 29.170 28.738 0.136 0.000 1.266 92 Q HN 0.277 nan 8.270 nan 0.000 0.430 93 P HA -0.038 nan 4.420 nan 0.000 0.261 93 P C 0.544 177.820 177.300 -0.041 0.000 1.183 93 P CA 1.263 64.345 63.100 -0.030 0.000 0.761 93 P CB 0.277 31.961 31.700 -0.028 0.000 0.785 94 G N 2.890 111.650 108.800 -0.067 0.000 2.238 94 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 94 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 94 G C 0.946 175.820 174.900 -0.044 0.000 0.996 94 G CA 0.250 45.321 45.100 -0.049 0.000 0.632 94 G HN 0.663 nan 8.290 nan 0.000 0.503 95 A N 0.349 123.155 122.820 -0.024 0.000 2.169 95 A HA 0.503 4.822 4.320 -0.001 0.000 0.210 95 A C 1.253 178.760 177.584 -0.128 0.000 1.168 95 A CA 1.490 53.557 52.037 0.050 0.000 0.813 95 A CB -0.147 19.002 19.000 0.248 0.000 0.861 95 A HN 0.782 nan 8.150 nan 0.000 0.481 96 E N 1.118 121.066 120.200 -0.420 0.000 2.345 96 E HA 0.489 4.838 4.350 -0.001 0.000 0.259 96 E C -0.368 175.822 176.600 -0.682 0.000 1.117 96 E CA 0.345 56.129 56.400 -1.027 0.000 0.913 96 E CB 0.935 29.506 29.700 -1.882 0.000 1.057 96 E HN 0.351 nan 8.360 nan 0.000 0.432 97 S N 0.229 115.525 115.700 -0.673 0.000 2.588 97 S HA 0.246 4.715 4.470 -0.001 0.000 0.269 97 S C 0.330 174.865 174.600 -0.109 0.000 1.157 97 S CA -0.794 57.230 58.200 -0.293 0.000 0.824 97 S CB 1.407 64.483 63.200 -0.207 0.000 1.126 97 S HN 0.420 nan 8.310 nan 0.000 0.464 98 E N 1.191 121.367 120.200 -0.041 0.000 2.152 98 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 98 E C 1.610 178.196 176.600 -0.023 0.000 0.983 98 E CA 1.337 57.741 56.400 0.007 0.000 0.818 98 E CB -0.277 29.423 29.700 0.000 0.000 0.758 98 E HN 0.870 nan 8.360 nan 0.000 0.467 99 E N 0.680 120.854 120.200 -0.044 0.000 2.110 99 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 99 E C 2.119 178.701 176.600 -0.031 0.000 0.988 99 E CA 0.799 57.177 56.400 -0.036 0.000 0.804 99 E CB -0.053 29.619 29.700 -0.047 0.000 0.745 99 E HN 0.195 nan 8.360 nan 0.000 0.458 100 I N 0.354 120.873 120.570 -0.087 0.000 2.252 100 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 100 I C 2.841 178.882 176.117 -0.127 0.000 1.102 100 I CA 0.901 62.131 61.300 -0.116 0.000 1.385 100 I CB -0.301 37.476 38.000 -0.371 0.000 1.064 100 I HN 0.120 nan 8.210 nan 0.000 0.414 101 R N 1.073 121.497 120.500 -0.127 0.000 2.083 101 R HA -0.245 4.095 4.340 -0.001 0.000 0.237 101 R C 2.777 178.924 176.300 -0.254 0.000 1.137 101 R CA 2.180 58.050 56.100 -0.383 0.000 0.951 101 R CB -0.286 29.869 30.300 -0.241 0.000 0.851 101 R HN 0.286 nan 8.270 nan 0.000 0.434 102 R N 0.458 120.898 120.500 -0.100 0.000 2.096 102 R HA -0.205 4.134 4.340 -0.001 0.000 0.240 102 R C 2.000 178.288 176.300 -0.020 0.000 1.139 102 R CA 2.017 58.089 56.100 -0.046 0.000 0.952 102 R CB -1.921 28.377 30.300 -0.003 0.000 0.854 102 R HN 0.506 nan 8.270 nan 0.000 0.436 103 F N 1.117 121.001 119.950 -0.110 0.000 2.134 103 F HA 0.009 4.535 4.527 -0.001 0.000 0.299 103 F C 2.078 177.831 175.800 -0.078 0.000 1.097 103 F CA 1.622 59.576 58.000 -0.077 0.000 1.264 103 F CB -0.165 38.797 39.000 -0.062 0.000 1.001 103 F HN 0.119 nan 8.300 nan 0.000 0.479 104 L N 0.014 121.042 121.223 -0.326 0.000 2.093 104 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 104 L C 2.539 179.256 176.870 -0.255 0.000 1.085 104 L CA 1.129 55.739 54.840 -0.384 0.000 0.755 104 L CB -0.780 41.053 42.059 -0.375 0.000 0.904 104 L HN 0.113 nan 8.230 nan 0.000 0.435 105 E N -0.001 120.079 120.200 -0.199 0.000 2.110 105 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 105 E C 2.283 178.816 176.600 -0.111 0.000 0.988 105 E CA 1.062 57.412 56.400 -0.083 0.000 0.804 105 E CB -0.113 29.553 29.700 -0.057 0.000 0.745 105 E HN 0.192 nan 8.360 nan 0.000 0.458 106 K N 0.526 120.831 120.400 -0.160 0.000 2.097 106 K HA 0.001 4.321 4.320 -0.001 0.000 0.205 106 K C 2.091 178.576 176.600 -0.192 0.000 1.050 106 K CA 0.999 57.199 56.287 -0.146 0.000 0.938 106 K CB -0.429 32.001 32.500 -0.117 0.000 0.718 106 K HN 0.262 nan 8.250 nan 0.000 0.442 107 A N -0.716 121.898 122.820 -0.343 0.000 2.066 107 A HA 0.292 4.611 4.320 -0.001 0.000 0.218 107 A C 1.773 179.263 177.584 -0.157 0.000 1.157 107 A CA 1.225 53.072 52.037 -0.316 0.000 0.670 107 A CB -0.817 17.838 19.000 -0.575 0.000 0.804 107 A HN 1.245 nan 8.150 nan 0.000 0.453 108 G N -0.666 108.063 108.800 -0.118 0.000 2.246 108 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.273 108 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.273 108 G C 0.275 175.169 174.900 -0.011 0.000 1.055 108 G CA 0.632 45.703 45.100 -0.048 0.000 0.851 108 G HN 1.755 nan 8.290 nan 0.000 0.500 109 V N -3.494 116.425 119.914 0.009 0.000 2.834 109 V HA 0.826 4.945 4.120 -0.001 0.000 0.313 109 V C 0.435 176.609 176.094 0.132 0.000 1.060 109 V CA -1.386 60.959 62.300 0.074 0.000 0.989 109 V CB 1.733 33.616 31.823 0.101 0.000 1.041 109 V HN 0.323 nan 8.190 nan 0.000 0.459 110 E N 2.138 122.412 120.200 0.123 0.000 2.354 110 E HA 0.477 4.826 4.350 -0.001 0.000 0.269 110 E C -1.225 175.493 176.600 0.197 0.000 1.036 110 E CA -0.035 56.416 56.400 0.085 0.000 0.876 110 E CB 1.070 30.820 29.700 0.084 0.000 1.009 110 E HN 0.832 nan 8.360 nan 0.000 0.416 111 Y N -1.181 119.140 120.300 0.035 0.000 2.625 111 Y HA 0.615 5.165 4.550 -0.001 0.000 0.338 111 Y C -0.973 174.915 175.900 -0.019 0.000 1.123 111 Y CA -1.253 56.893 58.100 0.076 0.000 1.046 111 Y CB 1.538 40.041 38.460 0.072 0.000 1.299 111 Y HN 0.310 nan 8.280 nan 0.000 0.464 112 S N 1.986 117.800 115.700 0.191 0.000 2.594 112 S HA 0.765 5.234 4.470 -0.001 0.000 0.296 112 S C -1.991 172.763 174.600 0.256 0.000 1.124 112 S CA -0.441 57.676 58.200 -0.139 0.000 1.011 112 S CB 0.311 63.041 63.200 -0.783 0.000 1.016 112 S HN 0.476 nan 8.310 nan 0.000 0.485 113 F N 2.036 121.943 119.950 -0.072 0.000 2.507 113 F HA 0.672 5.199 4.527 -0.001 0.000 0.327 113 F C 1.497 177.219 175.800 -0.130 0.000 1.068 113 F CA -0.529 57.440 58.000 -0.052 0.000 0.965 113 F CB 1.333 40.340 39.000 0.012 0.000 1.192 113 F HN 0.869 nan 8.300 nan 0.000 0.476 114 G N 2.100 110.939 108.800 0.064 0.000 2.168 114 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.263 114 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.263 114 G C 0.337 175.239 174.900 0.003 0.000 0.977 114 G CA -0.188 44.925 45.100 0.022 0.000 0.659 114 G HN 0.561 nan 8.290 nan 0.000 0.533 115 R N -0.804 119.667 120.500 -0.049 0.000 2.514 115 R HA 0.526 4.865 4.340 -0.001 0.000 0.301 115 R C -0.384 176.093 176.300 0.295 0.000 0.962 115 R CA -0.526 55.598 56.100 0.039 0.000 0.882 115 R CB 1.473 31.693 30.300 -0.132 0.000 1.143 115 R HN 0.181 nan 8.270 nan 0.000 0.452 116 C N 4.416 123.907 119.300 0.319 0.000 2.281 116 C HA 0.226 4.685 4.460 -0.001 0.000 0.336 116 C C 1.134 176.337 174.990 0.354 0.000 1.217 116 C CA -0.751 58.444 59.018 0.295 0.000 1.730 116 C CB -1.110 26.709 27.740 0.131 0.000 2.338 116 C HN 0.701 nan 8.230 nan 0.000 0.521 120 E N 1.996 122.274 120.200 0.129 0.000 2.268 120 E HA -0.027 4.323 4.350 -0.001 0.000 0.195 120 E C 1.169 177.818 176.600 0.081 0.000 0.995 120 E CA 1.469 57.958 56.400 0.148 0.000 0.836 120 E CB -0.215 29.676 29.700 0.318 0.000 0.763 120 E HN 0.856 nan 8.360 nan 0.000 0.491 121 T N 0.000 114.582 114.554 0.047 0.000 3.816 121 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 121 T CA 0.000 62.163 62.100 0.106 0.000 1.349 121 T CB 0.000 68.910 68.868 0.070 0.000 0.612 121 T HN 0.000 nan 8.240 nan 0.000 0.658