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 2hgp_1_I DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.336 55.300 0.059 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 R N 0.365 120.946 120.500 0.135 0.000 3.234 2 R HA 0.815 5.155 4.340 0.000 0.000 0.223 2 R C -0.867 175.554 176.300 0.202 0.000 1.644 2 R CA -0.791 55.407 56.100 0.164 0.000 1.009 2 R CB 1.209 31.637 30.300 0.214 0.000 1.959 2 R HN 0.617 nan 8.270 nan 0.000 0.534 3 R N 0.126 120.776 120.500 0.250 0.000 2.564 3 R HA 0.436 4.776 4.340 0.000 0.000 0.284 3 R C -1.630 174.916 176.300 0.409 0.000 1.031 3 R CA -0.398 55.862 56.100 0.266 0.000 0.904 3 R CB 1.034 31.416 30.300 0.136 0.000 1.199 3 R HN 0.608 nan 8.270 nan 0.000 0.443 4 Y N 0.903 121.204 120.300 0.003 0.000 2.634 4 Y HA 0.351 4.901 4.550 0.000 0.000 0.340 4 Y C -0.251 175.640 175.900 -0.015 0.000 1.058 4 Y CA -1.495 56.612 58.100 0.012 0.000 1.081 4 Y CB 2.351 40.812 38.460 0.003 0.000 1.295 4 Y HN 0.440 nan 8.280 nan 0.000 0.487 5 E N 0.895 121.226 120.200 0.218 0.000 2.197 5 E HA 0.380 4.730 4.350 0.000 0.000 0.281 5 E C -1.398 175.194 176.600 -0.014 0.000 0.995 5 E CA -0.817 55.636 56.400 0.088 0.000 0.808 5 E CB 2.559 32.509 29.700 0.417 0.000 1.093 5 E HN 0.152 nan 8.360 nan 0.000 0.394 6 V N 3.838 123.572 119.914 -0.300 0.000 2.318 6 V HA 0.194 4.314 4.120 0.000 0.000 0.271 6 V C -1.005 174.939 176.094 -0.251 0.000 1.030 6 V CA -0.409 61.759 62.300 -0.221 0.000 0.844 6 V CB 0.533 32.232 31.823 -0.207 0.000 1.015 6 V HN 0.663 nan 8.190 nan 0.000 0.460 7 N N 6.492 125.195 118.700 0.005 0.000 2.443 7 N HA 0.749 5.489 4.740 0.000 0.000 0.269 7 N C -1.276 174.275 175.510 0.067 0.000 0.985 7 N CA -0.467 52.675 53.050 0.153 0.000 0.921 7 N CB 1.346 40.001 38.487 0.280 0.000 1.195 7 N HN 0.586 nan 8.380 nan 0.000 0.492 8 I N 0.629 121.225 120.570 0.044 0.000 2.680 8 I HA 0.368 4.538 4.170 0.000 0.000 0.291 8 I C -1.045 175.066 176.117 -0.010 0.000 1.244 8 I CA -1.154 60.148 61.300 0.005 0.000 1.042 8 I CB 1.766 39.755 38.000 -0.017 0.000 1.277 8 I HN 0.030 nan 8.210 nan 0.000 0.423 9 V N 5.886 125.739 119.914 -0.102 0.000 2.483 9 V HA 0.579 4.699 4.120 0.000 0.000 0.295 9 V C -0.049 175.944 176.094 -0.169 0.000 1.035 9 V CA -0.597 61.547 62.300 -0.259 0.000 0.896 9 V CB 1.818 33.247 31.823 -0.658 0.000 0.986 9 V HN 0.584 nan 8.190 nan 0.000 0.447 10 L N 1.753 122.915 121.223 -0.101 0.000 2.386 10 L HA 0.676 5.016 4.340 0.000 0.000 0.271 10 L C 0.223 177.088 176.870 -0.009 0.000 0.993 10 L CA -0.835 53.980 54.840 -0.041 0.000 0.819 10 L CB 1.613 43.668 42.059 -0.005 0.000 1.294 10 L HN 0.623 nan 8.230 nan 0.000 0.414 11 N N 3.644 122.332 118.700 -0.019 0.000 1.989 11 N HA -0.117 4.623 4.740 0.000 0.000 0.288 11 N C -1.923 173.630 175.510 0.073 0.000 1.216 11 N CA 0.216 53.271 53.050 0.008 0.000 0.822 11 N CB 0.804 39.292 38.487 0.001 0.000 1.049 11 N HN 0.644 nan 8.380 nan 0.000 0.479 12 P HA 0.002 nan 4.420 nan 0.000 0.214 12 P C 0.154 177.514 177.300 0.100 0.000 1.144 12 P CA 0.988 64.162 63.100 0.125 0.000 0.884 12 P CB 0.009 31.769 31.700 0.101 0.000 0.784 13 N N 0.559 119.296 118.700 0.061 0.000 2.668 13 N HA -0.031 4.709 4.740 0.000 0.000 0.201 13 N C 1.127 176.661 175.510 0.040 0.000 1.408 13 N CA -0.447 52.631 53.050 0.046 0.000 0.905 13 N CB -0.214 38.290 38.487 0.029 0.000 1.093 13 N HN 0.126 nan 8.380 nan 0.000 0.453 14 L N 1.435 122.688 121.223 0.049 0.000 2.498 14 L HA 0.020 4.360 4.340 0.000 0.000 0.159 14 L C 0.599 177.485 176.870 0.027 0.000 0.961 14 L CA 1.562 56.419 54.840 0.027 0.000 1.333 14 L CB -0.211 41.857 42.059 0.014 0.000 1.855 14 L HN 0.352 nan 8.230 nan 0.000 0.451 15 D N -3.659 116.749 120.400 0.014 0.000 3.037 15 D HA 0.060 4.700 4.640 0.000 0.000 0.347 15 D C 0.041 176.340 176.300 -0.001 0.000 1.437 15 D CA -0.303 53.706 54.000 0.015 0.000 0.783 15 D CB 0.508 41.316 40.800 0.013 0.000 1.384 15 D HN 0.256 nan 8.370 nan 0.000 0.478 16 Q N 0.463 120.265 119.800 0.004 0.000 1.071 16 Q HA -0.129 4.211 4.340 0.000 0.000 0.752 16 Q C 1.952 177.943 176.000 -0.014 0.000 0.932 16 Q CA 3.144 58.946 55.803 -0.002 0.000 0.867 16 Q CB -0.997 27.743 28.738 0.003 0.000 0.918 16 Q HN 0.623 nan 8.270 nan 0.000 0.277 17 S N -0.444 115.250 115.700 -0.010 0.000 2.461 17 S HA -0.313 4.157 4.470 0.000 0.000 0.249 17 S C 1.845 176.433 174.600 -0.020 0.000 1.012 17 S CA 1.719 59.910 58.200 -0.014 0.000 0.982 17 S CB -0.453 62.742 63.200 -0.010 0.000 0.764 17 S HN 0.560 nan 8.310 nan 0.000 0.506 18 Q N 0.585 120.372 119.800 -0.021 0.000 2.033 18 Q HA 0.028 4.368 4.340 0.000 0.000 0.196 18 Q C 2.181 178.155 176.000 -0.042 0.000 0.970 18 Q CA 1.055 56.843 55.803 -0.026 0.000 0.828 18 Q CB -0.262 28.464 28.738 -0.020 0.000 0.895 18 Q HN 0.538 nan 8.270 nan 0.000 0.440 19 L N 0.959 122.149 121.223 -0.055 0.000 2.021 19 L HA -0.259 4.081 4.340 0.000 0.000 0.215 19 L C 2.162 178.987 176.870 -0.075 0.000 1.074 19 L CA 2.393 57.176 54.840 -0.094 0.000 0.760 19 L CB -0.827 41.170 42.059 -0.103 0.000 0.889 19 L HN 0.303 nan 8.230 nan 0.000 0.433 20 A N -0.410 122.380 122.820 -0.051 0.000 1.837 20 A HA -0.286 4.034 4.320 0.000 0.000 0.216 20 A C 2.240 179.801 177.584 -0.039 0.000 1.210 20 A CA 2.379 54.391 52.037 -0.041 0.000 0.632 20 A CB -1.435 17.547 19.000 -0.029 0.000 0.843 20 A HN 0.553 nan 8.150 nan 0.000 0.448 21 L N -0.303 120.901 121.223 -0.032 0.000 2.013 21 L HA -0.188 4.152 4.340 0.000 0.000 0.212 21 L C 2.210 179.061 176.870 -0.031 0.000 1.073 21 L CA 2.893 57.717 54.840 -0.028 0.000 0.753 21 L CB -0.861 41.185 42.059 -0.022 0.000 0.890 21 L HN 0.612 nan 8.230 nan 0.000 0.432 22 E N -0.983 119.196 120.200 -0.036 0.000 2.112 22 E HA -0.184 4.166 4.350 0.000 0.000 0.190 22 E C 2.141 178.717 176.600 -0.039 0.000 0.979 22 E CA 0.748 57.127 56.400 -0.035 0.000 0.814 22 E CB 0.069 29.747 29.700 -0.035 0.000 0.762 22 E HN 0.499 nan 8.360 nan 0.000 0.460 23 K N 0.507 120.877 120.400 -0.050 0.000 2.057 23 K HA -0.203 4.117 4.320 0.000 0.000 0.207 23 K C 2.061 178.631 176.600 -0.051 0.000 1.049 23 K CA 1.693 57.952 56.287 -0.047 0.000 0.931 23 K CB -0.039 32.424 32.500 -0.062 0.000 0.714 23 K HN 0.118 nan 8.250 nan 0.000 0.440 24 E N 1.389 121.558 120.200 -0.051 0.000 2.077 24 E HA -0.195 4.155 4.350 0.000 0.000 0.193 24 E C 1.772 178.348 176.600 -0.041 0.000 0.989 24 E CA 1.330 57.700 56.400 -0.051 0.000 0.800 24 E CB -0.709 28.966 29.700 -0.042 0.000 0.746 24 E HN 0.244 nan 8.360 nan 0.000 0.452 25 I N 0.920 121.471 120.570 -0.032 0.000 2.113 25 I HA -0.352 3.818 4.170 0.000 0.000 0.242 25 I C 2.465 178.565 176.117 -0.028 0.000 1.064 25 I CA 1.628 62.914 61.300 -0.023 0.000 1.320 25 I CB -0.420 37.568 38.000 -0.021 0.000 1.028 25 I HN 0.162 nan 8.210 nan 0.000 0.406 26 I N -0.028 120.521 120.570 -0.035 0.000 2.094 26 I HA -0.435 3.735 4.170 0.000 0.000 0.236 26 I C 2.701 178.788 176.117 -0.050 0.000 1.016 26 I CA 1.577 62.853 61.300 -0.039 0.000 1.294 26 I CB -0.720 37.264 38.000 -0.026 0.000 1.006 26 I HN 0.379 nan 8.210 nan 0.000 0.397 27 Q N 0.601 120.364 119.800 -0.062 0.000 1.800 27 Q HA -0.286 4.054 4.340 0.000 0.000 0.292 27 Q C 2.289 178.265 176.000 -0.040 0.000 1.027 27 Q CA 2.013 57.775 55.803 -0.069 0.000 0.890 27 Q CB -0.776 27.917 28.738 -0.076 0.000 0.968 27 Q HN 0.359 nan 8.270 nan 0.000 0.415 28 R N 0.498 120.981 120.500 -0.027 0.000 2.170 28 R HA -0.122 4.218 4.340 0.000 0.000 0.242 28 R C 2.104 178.416 176.300 0.020 0.000 1.145 28 R CA 1.360 57.455 56.100 -0.008 0.000 0.984 28 R CB -1.034 29.261 30.300 -0.008 0.000 0.869 28 R HN 0.444 nan 8.270 nan 0.000 0.455 29 A N 0.729 123.562 122.820 0.022 0.000 1.828 29 A HA -0.167 4.153 4.320 0.000 0.000 0.215 29 A C 2.054 179.697 177.584 0.099 0.000 1.203 29 A CA 1.568 53.650 52.037 0.075 0.000 0.614 29 A CB -0.882 18.131 19.000 0.022 0.000 0.844 29 A HN 0.225 nan 8.150 nan 0.000 0.445 30 L N -0.728 120.492 121.223 -0.004 0.000 2.026 30 L HA -0.379 3.961 4.340 0.000 0.000 0.231 30 L C 2.752 179.648 176.870 0.044 0.000 1.095 30 L CA 2.447 57.269 54.840 -0.029 0.000 0.810 30 L CB -0.877 41.146 42.059 -0.061 0.000 0.909 30 L HN 0.659 nan 8.230 nan 0.000 0.444 31 E N 0.447 120.662 120.200 0.024 0.000 2.038 31 E HA -0.262 4.088 4.350 0.000 0.000 0.195 31 E C 1.923 178.555 176.600 0.054 0.000 1.000 31 E CA 1.876 58.291 56.400 0.025 0.000 0.803 31 E CB -0.130 29.570 29.700 0.001 0.000 0.750 31 E HN 0.548 nan 8.360 nan 0.000 0.448 32 N N -1.091 117.652 118.700 0.072 0.000 2.091 32 N HA -0.225 4.515 4.740 0.000 0.000 0.193 32 N C 1.720 177.255 175.510 0.041 0.000 1.021 32 N CA 1.503 54.582 53.050 0.048 0.000 0.862 32 N CB -0.185 38.338 38.487 0.060 0.000 1.018 32 N HN 0.223 nan 8.380 nan 0.000 0.429 33 Y N -0.751 119.526 120.300 -0.039 0.000 2.184 33 Y HA 0.021 4.571 4.550 0.000 0.000 0.290 33 Y C 2.040 177.915 175.900 -0.042 0.000 1.129 33 Y CA 1.419 59.494 58.100 -0.042 0.000 1.144 33 Y CB 0.057 38.486 38.460 -0.053 0.000 0.995 33 Y HN 0.164 nan 8.280 nan 0.000 0.513 34 G N -1.794 107.079 108.800 0.121 0.000 3.216 34 G HA2 0.167 4.127 3.960 0.000 0.000 0.221 34 G HA3 0.167 4.127 3.960 0.000 0.000 0.221 34 G C -0.163 174.750 174.900 0.022 0.000 0.949 34 G CA -0.341 44.788 45.100 0.048 0.000 0.952 34 G HN 0.465 nan 8.290 nan 0.000 0.657 35 A N 0.283 123.114 122.820 0.018 0.000 2.287 35 A HA 0.955 5.275 4.320 0.000 0.000 0.273 35 A C 0.545 178.115 177.584 -0.023 0.000 1.091 35 A CA -0.044 51.978 52.037 -0.025 0.000 0.817 35 A CB 0.669 19.638 19.000 -0.052 0.000 1.069 35 A HN 0.548 nan 8.150 nan 0.000 0.492 36 R N 0.305 120.783 120.500 -0.036 0.000 4.200 36 R HA 0.239 4.579 4.340 0.000 0.000 0.288 36 R C -0.985 175.292 176.300 -0.039 0.000 1.035 36 R CA -0.482 55.597 56.100 -0.035 0.000 1.305 36 R CB 0.836 31.124 30.300 -0.019 0.000 1.269 36 R HN 0.706 nan 8.270 nan 0.000 0.508 37 V N 1.021 120.901 119.914 -0.057 0.000 3.549 37 V HA -0.033 4.087 4.120 0.000 0.000 0.300 37 V C 1.063 177.143 176.094 -0.023 0.000 1.154 37 V CA 0.338 62.605 62.300 -0.054 0.000 1.268 37 V CB 0.732 32.508 31.823 -0.078 0.000 1.054 37 V HN 0.888 nan 8.190 nan 0.000 0.501 38 E N -0.388 119.805 120.200 -0.011 0.000 2.783 38 E HA 0.153 4.503 4.350 0.000 0.000 0.205 38 E C -0.221 176.412 176.600 0.055 0.000 0.955 38 E CA 0.099 56.512 56.400 0.022 0.000 1.594 38 E CB 0.870 30.588 29.700 0.031 0.000 1.686 38 E HN 0.654 nan 8.360 nan 0.000 0.902 39 K N 1.378 121.805 120.400 0.046 0.000 2.616 39 K HA 0.258 4.578 4.320 0.000 0.000 0.241 39 K C -0.750 175.949 176.600 0.165 0.000 0.961 39 K CA -0.453 55.922 56.287 0.146 0.000 0.942 39 K CB 2.007 34.687 32.500 0.300 0.000 1.153 39 K HN -0.012 nan 8.250 nan 0.000 0.452 40 V N 3.565 123.605 119.914 0.210 0.000 2.322 40 V HA 0.191 4.311 4.120 0.000 0.000 0.258 40 V C 0.590 176.979 176.094 0.491 0.000 1.074 40 V CA 0.402 62.879 62.300 0.294 0.000 0.909 40 V CB 0.493 32.316 31.823 0.001 0.000 1.090 40 V HN 0.831 nan 8.190 nan 0.000 0.486 41 E N 4.556 125.202 120.200 0.743 0.000 3.658 41 E HA 0.388 4.738 4.350 0.000 0.000 0.302 41 E C -0.237 176.605 176.600 0.403 0.000 0.845 41 E CA 0.217 56.931 56.400 0.523 0.000 1.239 41 E CB 0.408 30.513 29.700 0.673 0.000 2.708 41 E HN 0.988 nan 8.360 nan 0.000 0.533 42 E N -0.688 119.657 120.200 0.242 0.000 8.027 42 E HA -0.161 4.189 4.350 0.000 0.000 0.470 42 E C -1.226 175.460 176.600 0.143 0.000 0.808 42 E CA 0.439 56.948 56.400 0.181 0.000 1.520 42 E CB -1.116 28.768 29.700 0.306 0.000 0.979 42 E HN 0.369 nan 8.360 nan 0.000 0.262 43 L N 2.866 124.125 121.223 0.060 0.000 3.066 43 L HA 0.417 4.757 4.340 0.000 0.000 0.265 43 L C 1.311 178.094 176.870 -0.145 0.000 1.232 43 L CA 0.229 55.042 54.840 -0.046 0.000 1.031 43 L CB 0.040 42.028 42.059 -0.119 0.000 1.379 43 L HN 0.966 nan 8.230 nan 0.000 0.563 44 G N 0.845 109.549 108.800 -0.160 0.000 2.539 44 G HA2 -0.279 3.681 3.960 0.000 0.000 0.256 44 G HA3 -0.279 3.681 3.960 0.000 0.000 0.256 44 G C -0.354 173.846 174.900 -1.168 0.000 1.233 44 G CA -0.460 44.270 45.100 -0.617 0.000 0.936 44 G HN 0.075 nan 8.290 nan 0.000 0.571 45 L N 0.724 121.430 121.223 -0.861 0.000 2.379 45 L HA 0.824 5.164 4.340 0.000 0.000 0.269 45 L C 0.827 177.517 176.870 -0.301 0.000 1.084 45 L CA -0.493 54.072 54.840 -0.457 0.000 0.802 45 L CB 1.578 43.537 42.059 -0.167 0.000 1.175 45 L HN 0.923 nan 8.230 nan 0.000 0.448 46 R N 1.106 121.476 120.500 -0.217 0.000 2.712 46 R HA 0.447 4.787 4.340 0.000 0.000 0.272 46 R C -1.214 175.022 176.300 -0.106 0.000 1.032 46 R CA -0.798 55.100 56.100 -0.337 0.000 0.874 46 R CB 1.606 31.450 30.300 -0.760 0.000 1.256 46 R HN 0.536 nan 8.270 nan 0.000 0.468 47 R N 1.331 121.787 120.500 -0.073 0.000 2.527 47 R HA 0.578 4.918 4.340 0.000 0.000 0.243 47 R C -0.037 176.328 176.300 0.109 0.000 1.206 47 R CA -0.534 55.604 56.100 0.063 0.000 1.134 47 R CB 0.411 30.730 30.300 0.032 0.000 1.347 47 R HN 0.569 nan 8.270 nan 0.000 0.580 48 L N -3.712 117.616 121.223 0.175 0.000 2.194 48 L HA 0.734 5.074 4.340 0.000 0.000 0.248 48 L C 0.384 177.359 176.870 0.175 0.000 1.071 48 L CA -0.976 54.002 54.840 0.231 0.000 0.901 48 L CB 1.471 43.776 42.059 0.409 0.000 1.497 48 L HN 0.541 nan 8.230 nan 0.000 0.442 49 A N -0.566 122.351 122.820 0.161 0.000 2.387 49 A HA 0.371 4.691 4.320 0.000 0.000 0.234 49 A C -0.101 177.585 177.584 0.169 0.000 1.253 49 A CA 0.002 52.076 52.037 0.062 0.000 0.894 49 A CB -0.505 18.444 19.000 -0.085 0.000 0.963 49 A HN 0.697 nan 8.150 nan 0.000 0.508 50 Y N -2.609 117.711 120.300 0.033 0.000 2.287 50 Y HA 0.453 5.003 4.550 0.000 0.000 0.321 50 Y C -2.973 172.945 175.900 0.030 0.000 1.173 50 Y CA -2.573 55.543 58.100 0.027 0.000 1.124 50 Y CB 0.860 39.333 38.460 0.023 0.000 1.201 50 Y HN 0.020 nan 8.280 nan 0.000 0.421 51 P HA -0.030 nan 4.420 nan 0.000 0.221 51 P C 0.037 177.274 177.300 -0.104 0.000 1.287 51 P CA 1.057 64.156 63.100 -0.002 0.000 1.317 51 P CB 0.197 31.907 31.700 0.018 0.000 1.721 52 I N 1.051 121.502 120.570 -0.199 0.000 3.223 52 I HA 0.327 4.497 4.170 0.000 0.000 0.317 52 I C 1.310 177.346 176.117 -0.134 0.000 1.050 52 I CA -0.714 60.435 61.300 -0.250 0.000 1.069 52 I CB 0.388 38.142 38.000 -0.410 0.000 1.406 52 I HN 0.176 nan 8.210 nan 0.000 0.596 53 A N 1.908 124.656 122.820 -0.120 0.000 2.765 53 A HA -0.319 4.001 4.320 0.000 0.000 0.286 53 A C 1.034 178.587 177.584 -0.051 0.000 1.457 53 A CA 1.482 53.472 52.037 -0.079 0.000 0.899 53 A CB -1.763 17.190 19.000 -0.078 0.000 0.983 53 A HN 0.823 nan 8.150 nan 0.000 0.584 54 K N -1.887 118.482 120.400 -0.052 0.000 3.349 54 K HA -0.196 4.124 4.320 0.000 0.000 0.310 54 K C -0.364 176.227 176.600 -0.016 0.000 1.267 54 K CA 1.911 58.180 56.287 -0.030 0.000 0.920 54 K CB -1.448 31.039 32.500 -0.022 0.000 1.240 54 K HN 0.962 nan 8.250 nan 0.000 0.453 55 D N -1.592 118.797 120.400 -0.018 0.000 2.477 55 D HA 0.312 4.952 4.640 0.000 0.000 0.234 55 D C -2.064 174.248 176.300 0.021 0.000 1.048 55 D CA -1.545 52.458 54.000 0.006 0.000 0.959 55 D CB 1.775 42.583 40.800 0.013 0.000 1.408 55 D HN -0.153 nan 8.370 nan 0.000 0.496 56 P HA 0.019 nan 4.420 nan 0.000 0.264 56 P C -0.070 177.289 177.300 0.098 0.000 1.259 56 P CA 0.566 63.706 63.100 0.067 0.000 0.841 56 P CB 0.999 32.731 31.700 0.053 0.000 1.232 57 Q N -0.240 119.621 119.800 0.102 0.000 2.534 57 Q HA 0.700 5.040 4.340 0.000 0.000 0.290 57 Q C -1.075 175.027 176.000 0.170 0.000 0.991 57 Q CA -0.975 54.923 55.803 0.158 0.000 0.783 57 Q CB 1.488 30.293 28.738 0.111 0.000 1.470 57 Q HN -0.014 nan 8.270 nan 0.000 0.406 58 G N -0.514 108.468 108.800 0.303 0.000 2.634 58 G HA2 0.476 4.436 3.960 0.000 0.000 0.309 58 G HA3 0.476 4.436 3.960 0.000 0.000 0.309 58 G C -2.235 172.903 174.900 0.397 0.000 1.299 58 G CA -0.655 44.575 45.100 0.217 0.000 0.798 58 G HN 0.494 nan 8.290 nan 0.000 0.490 59 Y N -0.131 120.265 120.300 0.160 0.000 2.377 59 Y HA 0.708 5.258 4.550 0.000 0.000 0.339 59 Y C -1.165 174.900 175.900 0.274 0.000 1.011 59 Y CA -0.862 57.419 58.100 0.301 0.000 1.093 59 Y CB 1.563 40.109 38.460 0.143 0.000 1.201 59 Y HN 0.278 nan 8.280 nan 0.000 0.455 60 F N 5.682 125.712 119.950 0.134 0.000 2.507 60 F HA 0.557 5.084 4.527 0.000 0.000 0.325 60 F C -0.989 174.940 175.800 0.215 0.000 1.116 60 F CA -1.405 56.683 58.000 0.146 0.000 0.930 60 F CB 1.316 40.333 39.000 0.027 0.000 1.146 60 F HN 0.213 nan 8.300 nan 0.000 0.447 61 L N 2.284 123.680 121.223 0.289 0.000 2.362 61 L HA 0.458 4.798 4.340 0.000 0.000 0.275 61 L C -1.527 175.240 176.870 -0.171 0.000 0.998 61 L CA -0.693 54.186 54.840 0.065 0.000 0.820 61 L CB 2.369 44.486 42.059 0.097 0.000 1.270 61 L HN 0.767 nan 8.230 nan 0.000 0.415 62 W N 4.446 125.351 121.300 -0.658 0.000 2.715 62 W HA 0.581 5.241 4.660 0.000 0.000 0.331 62 W C -1.839 174.151 176.519 -0.881 0.000 1.031 62 W CA -0.426 56.583 57.345 -0.561 0.000 1.237 62 W CB 1.190 30.521 29.460 -0.214 0.000 1.378 62 W HN 0.214 nan 8.180 nan 0.000 0.454 63 Y N 4.091 123.903 120.300 -0.815 0.000 2.433 63 Y HA 0.308 4.858 4.550 0.000 0.000 0.337 63 Y C -0.236 174.993 175.900 -1.118 0.000 1.026 63 Y CA -1.369 56.264 58.100 -0.778 0.000 1.037 63 Y CB 1.932 40.195 38.460 -0.329 0.000 1.245 63 Y HN 0.448 nan 8.280 nan 0.000 0.443 64 Q N 3.099 122.289 119.800 -1.018 0.000 2.274 64 Q HA 0.865 5.205 4.340 0.000 0.000 0.260 64 Q C -1.289 174.581 176.000 -0.218 0.000 0.974 64 Q CA -0.780 54.660 55.803 -0.606 0.000 0.876 64 Q CB 2.224 30.747 28.738 -0.359 0.000 1.297 64 Q HN 0.776 nan 8.270 nan 0.000 0.446 65 V N 0.718 120.570 119.914 -0.103 0.000 3.285 65 V HA 0.442 4.562 4.120 0.000 0.000 0.293 65 V C -1.808 174.288 176.094 0.002 0.000 1.563 65 V CA -0.915 61.359 62.300 -0.042 0.000 1.058 65 V CB 1.855 33.640 31.823 -0.062 0.000 1.142 65 V HN 0.963 nan 8.190 nan 0.000 0.470 66 E N 3.720 123.924 120.200 0.006 0.000 2.301 66 E HA 0.617 4.967 4.350 0.000 0.000 0.275 66 E C -0.593 176.002 176.600 -0.008 0.000 1.030 66 E CA -0.556 55.858 56.400 0.023 0.000 0.852 66 E CB 1.779 31.493 29.700 0.023 0.000 1.060 66 E HN 1.130 nan 8.360 nan 0.000 0.401 67 M N -0.514 119.085 119.600 -0.002 0.000 2.949 67 M HA 0.370 4.850 4.480 0.000 0.000 0.270 67 M C -3.145 173.154 176.300 -0.003 0.000 1.221 67 M CA -2.695 52.585 55.300 -0.033 0.000 0.818 67 M CB 0.605 33.127 32.600 -0.130 0.000 1.635 67 M HN -0.002 nan 8.290 nan 0.000 0.492 68 P HA 0.302 nan 4.420 nan 0.000 0.231 68 P C -0.563 176.755 177.300 0.031 0.000 1.811 68 P CA 0.270 63.385 63.100 0.024 0.000 1.051 68 P CB -0.102 31.614 31.700 0.027 0.000 1.951 69 E N 1.039 121.281 120.200 0.069 0.000 3.593 69 E HA -0.412 3.938 4.350 0.000 0.000 0.483 69 E C 1.531 178.177 176.600 0.077 0.000 1.674 69 E CA 2.176 58.663 56.400 0.145 0.000 1.253 69 E CB -1.778 28.005 29.700 0.138 0.000 1.194 69 E HN 0.458 nan 8.360 nan 0.000 0.389 70 D N 1.612 122.065 120.400 0.088 0.000 2.218 70 D HA -0.306 4.334 4.640 0.000 0.000 0.194 70 D C 1.570 177.898 176.300 0.047 0.000 1.007 70 D CA 2.219 56.260 54.000 0.069 0.000 0.879 70 D CB -0.340 40.494 40.800 0.057 0.000 0.918 70 D HN 0.238 nan 8.370 nan 0.000 0.449 71 R N 0.879 121.407 120.500 0.046 0.000 2.170 71 R HA -0.124 4.216 4.340 0.000 0.000 0.242 71 R C 2.599 178.925 176.300 0.042 0.000 1.145 71 R CA 1.175 57.341 56.100 0.110 0.000 0.984 71 R CB -1.752 28.641 30.300 0.155 0.000 0.869 71 R HN 0.526 nan 8.270 nan 0.000 0.455 72 V N 1.303 121.162 119.914 -0.092 0.000 2.238 72 V HA -0.430 3.689 4.120 0.000 0.000 0.253 72 V C 1.907 177.941 176.094 -0.099 0.000 1.050 72 V CA 2.220 64.403 62.300 -0.195 0.000 1.045 72 V CB -1.098 30.574 31.823 -0.253 0.000 0.670 72 V HN 0.204 nan 8.190 nan 0.000 0.469 73 N N 1.646 120.332 118.700 -0.024 0.000 2.150 73 N HA -0.324 4.416 4.740 0.000 0.000 0.196 73 N C 1.324 176.831 175.510 -0.004 0.000 0.982 73 N CA 2.709 55.760 53.050 0.002 0.000 0.896 73 N CB -1.193 37.314 38.487 0.033 0.000 1.077 73 N HN 0.810 nan 8.380 nan 0.000 0.621 74 D N 1.367 121.806 120.400 0.064 0.000 2.242 74 D HA -0.175 4.465 4.640 0.000 0.000 0.193 74 D C 2.212 178.518 176.300 0.011 0.000 1.005 74 D CA 1.006 55.118 54.000 0.187 0.000 0.856 74 D CB -0.840 40.235 40.800 0.458 0.000 1.001 74 D HN 0.189 nan 8.370 nan 0.000 0.452 75 L N 0.137 121.060 121.223 -0.500 0.000 2.013 75 L HA -0.274 4.066 4.340 0.000 0.000 0.212 75 L C 2.438 179.042 176.870 -0.444 0.000 1.073 75 L CA 1.471 55.601 54.840 -1.183 0.000 0.753 75 L CB -0.518 40.778 42.059 -1.271 0.000 0.890 75 L HN 0.123 nan 8.230 nan 0.000 0.432 76 A N -0.009 122.645 122.820 -0.277 0.000 1.894 76 A HA -0.384 3.936 4.320 0.000 0.000 0.220 76 A C 2.322 179.841 177.584 -0.108 0.000 1.237 76 A CA 2.614 54.558 52.037 -0.156 0.000 0.660 76 A CB -0.910 18.032 19.000 -0.097 0.000 0.835 76 A HN 0.478 nan 8.150 nan 0.000 0.461 77 R N -0.693 119.765 120.500 -0.070 0.000 2.094 77 R HA -0.242 4.098 4.340 0.000 0.000 0.239 77 R C 2.242 178.521 176.300 -0.035 0.000 1.137 77 R CA 2.079 58.161 56.100 -0.030 0.000 0.943 77 R CB -0.340 29.964 30.300 0.007 0.000 0.850 77 R HN 0.642 nan 8.270 nan 0.000 0.433 78 E N 0.388 120.560 120.200 -0.048 0.000 2.187 78 E HA -0.214 4.136 4.350 0.000 0.000 0.199 78 E C 1.736 178.301 176.600 -0.059 0.000 1.004 78 E CA 1.821 58.202 56.400 -0.033 0.000 0.813 78 E CB -0.173 29.494 29.700 -0.055 0.000 0.736 78 E HN 0.478 nan 8.360 nan 0.000 0.468 79 L N -0.495 120.670 121.223 -0.097 0.000 2.013 79 L HA -0.009 4.331 4.340 0.000 0.000 0.204 79 L C 2.613 179.451 176.870 -0.053 0.000 1.081 79 L CA 1.352 56.144 54.840 -0.080 0.000 0.751 79 L CB -0.954 41.046 42.059 -0.099 0.000 0.901 79 L HN -0.022 nan 8.230 nan 0.000 0.440 80 R N 0.799 121.269 120.500 -0.051 0.000 2.178 80 R HA -0.221 4.119 4.340 0.000 0.000 0.257 80 R C 2.113 178.394 176.300 -0.032 0.000 1.163 80 R CA 1.718 57.794 56.100 -0.039 0.000 0.981 80 R CB -1.185 29.095 30.300 -0.033 0.000 0.878 80 R HN 0.318 nan 8.270 nan 0.000 0.454 81 I N 1.160 121.714 120.570 -0.028 0.000 3.456 81 I HA -0.381 3.789 4.170 0.000 0.000 0.172 81 I C 1.214 177.319 176.117 -0.020 0.000 0.811 81 I CA 1.384 62.673 61.300 -0.019 0.000 1.079 81 I CB -0.430 37.562 38.000 -0.014 0.000 0.826 81 I HN 0.187 nan 8.210 nan 0.000 0.317 82 R N 2.238 122.724 120.500 -0.022 0.000 4.266 82 R HA -0.167 4.173 4.340 0.000 0.000 0.146 82 R C 0.446 176.732 176.300 -0.024 0.000 1.642 82 R CA 1.082 57.169 56.100 -0.022 0.000 1.295 82 R CB -2.177 28.108 30.300 -0.024 0.000 1.220 82 R HN 0.704 nan 8.270 nan 0.000 0.614 83 D N -0.408 119.979 120.400 -0.023 0.000 4.067 83 D HA -0.435 4.205 4.640 0.000 0.000 0.423 83 D C 0.924 177.206 176.300 -0.030 0.000 0.502 83 D CA 2.072 56.057 54.000 -0.024 0.000 1.150 83 D CB -0.859 39.929 40.800 -0.020 0.000 0.411 83 D HN 0.305 nan 8.370 nan 0.000 0.255 84 N N 0.467 119.150 118.700 -0.029 0.000 2.251 84 N HA -0.174 4.566 4.740 0.000 0.000 0.196 84 N C 0.537 176.020 175.510 -0.045 0.000 0.993 84 N CA 1.462 54.492 53.050 -0.033 0.000 0.896 84 N CB -0.696 37.776 38.487 -0.026 0.000 0.994 84 N HN 0.429 nan 8.380 nan 0.000 0.452 85 V N 3.746 123.633 119.914 -0.045 0.000 2.462 85 V HA -0.093 4.027 4.120 0.000 0.000 0.233 85 V C 1.538 177.590 176.094 -0.069 0.000 1.188 85 V CA 0.273 62.541 62.300 -0.054 0.000 1.326 85 V CB -0.618 31.177 31.823 -0.047 0.000 1.325 85 V HN 0.151 nan 8.190 nan 0.000 0.485 86 R N 2.081 122.525 120.500 -0.093 0.000 2.170 86 R HA -0.040 4.300 4.340 0.000 0.000 0.242 86 R C 0.658 176.891 176.300 -0.110 0.000 1.145 86 R CA 0.973 57.005 56.100 -0.112 0.000 0.984 86 R CB -0.199 30.009 30.300 -0.155 0.000 0.869 86 R HN 0.485 nan 8.270 nan 0.000 0.455 87 R N -0.300 120.136 120.500 -0.106 0.000 2.523 87 R HA 0.235 4.575 4.340 0.000 0.000 0.278 87 R C -1.329 174.941 176.300 -0.050 0.000 1.150 87 R CA -0.513 55.543 56.100 -0.072 0.000 0.987 87 R CB 2.048 32.304 30.300 -0.073 0.000 1.232 87 R HN -0.161 nan 8.270 nan 0.000 0.424 88 V N 1.669 121.563 119.914 -0.033 0.000 2.294 88 V HA 0.584 4.704 4.120 0.000 0.000 0.272 88 V C -0.001 176.088 176.094 -0.008 0.000 1.027 88 V CA -0.837 61.446 62.300 -0.028 0.000 0.823 88 V CB 1.050 32.850 31.823 -0.039 0.000 1.030 88 V HN 0.698 nan 8.190 nan 0.000 0.457 89 M N 6.354 125.959 119.600 0.008 0.000 2.151 89 M HA 0.722 5.202 4.480 0.000 0.000 0.290 89 M C -1.557 174.775 176.300 0.053 0.000 0.965 89 M CA -0.471 54.852 55.300 0.038 0.000 0.930 89 M CB 1.791 34.428 32.600 0.062 0.000 1.560 89 M HN 0.474 nan 8.290 nan 0.000 0.438 90 V N 6.076 126.029 119.914 0.065 0.000 2.555 90 V HA 0.925 5.045 4.120 0.000 0.000 0.302 90 V C -1.563 174.655 176.094 0.207 0.000 1.038 90 V CA -0.410 61.956 62.300 0.110 0.000 0.887 90 V CB 2.067 33.924 31.823 0.057 0.000 0.991 90 V HN 0.760 nan 8.190 nan 0.000 0.434 91 V N 6.363 126.432 119.914 0.258 0.000 2.760 91 V HA 0.448 4.568 4.120 0.000 0.000 0.309 91 V C -0.247 175.911 176.094 0.106 0.000 1.077 91 V CA -1.201 61.211 62.300 0.187 0.000 0.910 91 V CB 2.425 34.321 31.823 0.122 0.000 1.008 91 V HN 0.944 nan 8.190 nan 0.000 0.424 92 K N 1.970 122.258 120.400 -0.188 0.000 2.530 92 K HA 0.065 4.385 4.320 0.000 0.000 0.280 92 K C 0.378 176.899 176.600 -0.131 0.000 1.004 92 K CA 0.207 56.221 56.287 -0.454 0.000 1.071 92 K CB 0.179 32.445 32.500 -0.390 0.000 0.876 92 K HN 0.639 nan 8.250 nan 0.000 0.487 93 S N 3.743 119.397 115.700 -0.077 0.000 3.829 93 S HA -0.000 4.470 4.470 0.000 0.000 0.250 93 S C -0.301 174.316 174.600 0.029 0.000 1.263 93 S CA -0.239 57.985 58.200 0.041 0.000 0.955 93 S CB -0.197 63.058 63.200 0.091 0.000 1.611 93 S HN 0.380 nan 8.310 nan 0.000 0.483 94 Q N 1.254 121.071 119.800 0.027 0.000 2.486 94 Q HA 0.660 5.000 4.340 0.000 0.000 0.274 94 Q C 0.178 176.209 176.000 0.050 0.000 1.076 94 Q CA -0.815 55.005 55.803 0.028 0.000 0.872 94 Q CB 0.870 29.612 28.738 0.007 0.000 1.383 94 Q HN 0.334 nan 8.270 nan 0.000 0.478 95 E N -2.529 117.702 120.200 0.052 0.000 2.321 95 E HA 0.132 4.482 4.350 0.000 0.000 0.158 95 E C -2.252 174.390 176.600 0.071 0.000 0.877 95 E CA -0.495 55.940 56.400 0.057 0.000 1.344 95 E CB -1.168 28.565 29.700 0.055 0.000 1.630 95 E HN 0.480 nan 8.360 nan 0.000 0.669 96 P HA 0.695 nan 4.420 nan 0.000 0.292 96 P C -1.032 176.410 177.300 0.238 0.000 1.283 96 P CA -0.590 62.577 63.100 0.112 0.000 0.835 96 P CB 0.846 32.597 31.700 0.085 0.000 1.017 97 F N 1.222 121.169 119.950 -0.006 0.000 3.322 97 F HA 0.058 4.585 4.527 0.000 0.000 0.273 97 F C -1.724 174.071 175.800 -0.010 0.000 0.825 97 F CA -0.542 57.453 58.000 -0.007 0.000 1.541 97 F CB -0.467 38.529 39.000 -0.007 0.000 1.636 97 F HN 0.284 nan 8.300 nan 0.000 0.865 98 L N 5.479 126.442 121.223 -0.432 0.000 2.295 98 L HA 0.805 5.145 4.340 0.000 0.000 0.288 98 L C 0.060 176.637 176.870 -0.488 0.000 1.079 98 L CA 0.051 54.698 54.840 -0.321 0.000 0.830 98 L CB 0.463 42.395 42.059 -0.212 0.000 1.200 98 L HN 0.667 nan 8.230 nan 0.000 0.438 99 A N 4.201 126.839 122.820 -0.303 0.000 2.282 99 A HA 0.297 4.617 4.320 0.000 0.000 0.319 99 A C 0.318 177.836 177.584 -0.109 0.000 1.121 99 A CA -0.453 51.460 52.037 -0.207 0.000 0.836 99 A CB 0.464 19.479 19.000 0.025 0.000 1.146 99 A HN 0.953 nan 8.150 nan 0.000 0.494 100 N N -1.081 117.572 118.700 -0.079 0.000 2.568 100 N HA -0.045 4.695 4.740 0.000 0.000 0.277 100 N C -0.224 175.247 175.510 -0.065 0.000 1.200 100 N CA 0.176 53.195 53.050 -0.052 0.000 0.702 100 N CB -0.763 37.706 38.487 -0.030 0.000 0.889 100 N HN 1.272 nan 8.380 nan 0.000 0.546 101 A N 0.000 122.776 122.820 -0.073 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 101 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486