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 3dcx_1_B DATA FIRST_RESID 12 DATA SEQUENCE AEVNLDELAQ ELGPIXGDNE QLALAYRVIR DXFVFTNKRL ILIDKQGVTG DATA SEQUENCE KKVSYHSVPY KAITHFEVET AGTFDXDAEL KLWISGQKDP LVKELKKGTD DATA SEQUENCE VVGIQKTIAN FSL 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.555 177.584 -0.049 0.000 1.274 12 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 12 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 13 E N 0.229 120.384 120.200 -0.076 0.000 2.106 13 E HA -0.025 4.325 4.350 0.001 0.000 0.192 13 E C 0.989 177.574 176.600 -0.026 0.000 0.984 13 E CA 2.038 58.414 56.400 -0.040 0.000 0.806 13 E CB 0.022 29.696 29.700 -0.042 0.000 0.750 13 E HN 1.137 nan 8.360 nan 0.000 0.458 14 V N -0.532 119.360 119.914 -0.037 0.000 3.040 14 V HA 0.394 4.515 4.120 0.001 0.000 0.312 14 V C -0.638 175.447 176.094 -0.016 0.000 1.115 14 V CA -1.273 61.016 62.300 -0.018 0.000 0.998 14 V CB 2.106 33.922 31.823 -0.011 0.000 1.042 14 V HN -0.081 nan 8.190 nan 0.000 0.433 15 N N 2.624 121.321 118.700 -0.005 0.000 2.402 15 N HA 0.253 4.994 4.740 0.001 0.000 0.259 15 N C 0.733 176.244 175.510 0.001 0.000 1.167 15 N CA 0.119 53.168 53.050 -0.002 0.000 0.949 15 N CB 0.585 39.074 38.487 0.002 0.000 1.212 15 N HN 0.838 nan 8.380 nan 0.000 0.493 16 L N 2.143 123.366 121.223 0.000 0.000 2.141 16 L HA -0.103 4.237 4.340 0.001 0.000 0.209 16 L C 1.402 178.278 176.870 0.011 0.000 1.094 16 L CA 0.712 55.556 54.840 0.006 0.000 0.763 16 L CB -0.102 41.961 42.059 0.007 0.000 0.908 16 L HN 0.402 nan 8.230 nan 0.000 0.437 17 D N 0.170 120.575 120.400 0.009 0.000 2.097 17 D HA -0.196 4.445 4.640 0.001 0.000 0.195 17 D C 2.073 178.378 176.300 0.010 0.000 0.989 17 D CA 1.125 55.131 54.000 0.010 0.000 0.827 17 D CB -0.025 40.780 40.800 0.008 0.000 0.966 17 D HN 0.345 nan 8.370 nan 0.000 0.456 18 E N -0.090 120.115 120.200 0.009 0.000 2.038 18 E HA -0.171 4.179 4.350 0.001 0.000 0.195 18 E C 2.126 178.734 176.600 0.014 0.000 1.000 18 E CA 0.439 56.845 56.400 0.010 0.000 0.803 18 E CB -0.136 29.570 29.700 0.010 0.000 0.750 18 E HN 0.072 nan 8.360 nan 0.000 0.448 19 L N 0.840 122.073 121.223 0.016 0.000 2.042 19 L HA -0.165 4.175 4.340 0.001 0.000 0.210 19 L C 2.169 179.052 176.870 0.021 0.000 1.076 19 L CA 2.064 56.917 54.840 0.023 0.000 0.749 19 L CB -0.575 41.498 42.059 0.024 0.000 0.893 19 L HN 0.051 nan 8.230 nan 0.000 0.432 20 A N -1.324 121.506 122.820 0.016 0.000 1.933 20 A HA -0.207 4.114 4.320 0.001 0.000 0.218 20 A C 2.125 179.714 177.584 0.008 0.000 1.175 20 A CA 1.540 53.584 52.037 0.013 0.000 0.628 20 A CB -0.473 18.535 19.000 0.013 0.000 0.814 20 A HN 0.594 nan 8.150 nan 0.000 0.444 21 Q N -0.063 119.741 119.800 0.008 0.000 2.119 21 Q HA -0.170 4.170 4.340 0.001 0.000 0.201 21 Q C 1.815 177.817 176.000 0.003 0.000 0.972 21 Q CA 1.692 57.498 55.803 0.004 0.000 0.847 21 Q CB -0.415 28.326 28.738 0.005 0.000 0.903 21 Q HN 0.828 nan 8.270 nan 0.000 0.433 22 E N 0.423 120.629 120.200 0.010 0.000 2.047 22 E HA -0.080 4.270 4.350 0.001 0.000 0.191 22 E C 2.093 178.697 176.600 0.007 0.000 0.987 22 E CA 0.696 57.105 56.400 0.015 0.000 0.799 22 E CB 0.011 29.730 29.700 0.032 0.000 0.752 22 E HN 0.245 nan 8.360 nan 0.000 0.449 23 L N 0.194 121.423 121.223 0.011 0.000 2.341 23 L HA 0.054 4.394 4.340 0.001 0.000 0.214 23 L C 2.486 179.337 176.870 -0.032 0.000 1.115 23 L CA 0.432 55.268 54.840 -0.006 0.000 0.820 23 L CB -0.602 41.468 42.059 0.019 0.000 0.944 23 L HN 0.235 nan 8.230 nan 0.000 0.452 24 G N 1.844 110.632 108.800 -0.020 0.000 2.606 24 G HA2 -0.274 3.687 3.960 0.001 0.000 0.221 24 G HA3 -0.274 3.687 3.960 0.001 0.000 0.221 24 G C -0.409 174.469 174.900 -0.037 0.000 1.152 24 G CA 1.035 46.120 45.100 -0.024 0.000 0.765 24 G HN 0.354 nan 8.290 nan 0.000 0.595 25 P HA 0.053 nan 4.420 nan 0.000 0.219 25 P C 1.039 178.294 177.300 -0.075 0.000 1.146 25 P CA 0.912 63.978 63.100 -0.057 0.000 0.808 25 P CB -0.066 31.598 31.700 -0.061 0.000 0.779 29 D N 0.353 120.747 120.400 -0.011 0.000 2.182 29 D HA -0.118 4.522 4.640 0.001 0.000 0.201 29 D C 1.722 178.023 176.300 0.002 0.000 0.986 29 D CA 1.730 55.726 54.000 -0.005 0.000 0.847 29 D CB 0.218 41.016 40.800 -0.004 0.000 0.942 29 D HN 0.541 nan 8.370 nan 0.000 0.467 30 N N 0.197 118.899 118.700 0.005 0.000 2.328 30 N HA -0.035 4.705 4.740 0.001 0.000 0.247 30 N C -0.451 175.070 175.510 0.019 0.000 1.165 30 N CA -0.133 52.926 53.050 0.014 0.000 0.873 30 N CB 0.163 38.661 38.487 0.017 0.000 1.125 30 N HN 0.132 nan 8.380 nan 0.000 0.513 31 E N 0.917 121.123 120.200 0.010 0.000 2.191 31 E HA 0.210 4.560 4.350 0.001 0.000 0.278 31 E C -0.936 175.674 176.600 0.016 0.000 0.972 31 E CA -0.520 55.886 56.400 0.010 0.000 0.804 31 E CB 0.974 30.667 29.700 -0.012 0.000 1.110 31 E HN 0.447 nan 8.360 nan 0.000 0.394 32 Q N 3.633 123.452 119.800 0.031 0.000 2.421 32 Q HA 0.431 4.772 4.340 0.001 0.000 0.280 32 Q C -0.950 175.075 176.000 0.043 0.000 1.085 32 Q CA -0.958 54.867 55.803 0.036 0.000 0.807 32 Q CB 1.332 30.098 28.738 0.047 0.000 1.405 32 Q HN 0.450 nan 8.270 nan 0.000 0.419 33 L N 1.377 122.623 121.223 0.038 0.000 2.426 33 L HA 0.340 4.680 4.340 0.001 0.000 0.271 33 L C 0.569 177.484 176.870 0.076 0.000 1.169 33 L CA 0.162 55.030 54.840 0.046 0.000 0.836 33 L CB 0.793 42.874 42.059 0.037 0.000 1.112 33 L HN 1.051 nan 8.230 nan 0.000 0.465 34 A N 4.589 127.469 122.820 0.100 0.000 1.983 34 A HA 0.502 4.823 4.320 0.001 0.000 0.207 34 A C 0.437 178.096 177.584 0.125 0.000 1.412 34 A CA 0.377 52.509 52.037 0.158 0.000 0.750 34 A CB 0.501 19.674 19.000 0.288 0.000 1.047 34 A HN 0.542 nan 8.150 nan 0.000 0.504 35 L N -1.696 119.610 121.223 0.138 0.000 2.469 35 L HA 0.714 5.054 4.340 0.001 0.000 0.256 35 L C -0.912 176.012 176.870 0.090 0.000 1.006 35 L CA -0.753 54.115 54.840 0.047 0.000 0.832 35 L CB 2.269 44.335 42.059 0.011 0.000 1.421 35 L HN 0.333 nan 8.230 nan 0.000 0.410 36 A N 1.072 123.830 122.820 -0.103 0.000 2.498 36 A HA 0.864 5.184 4.320 0.001 0.000 0.298 36 A C -2.149 175.287 177.584 -0.245 0.000 1.075 36 A CA -0.352 51.685 52.037 -0.000 0.000 0.714 36 A CB 1.627 20.646 19.000 0.031 0.000 1.299 36 A HN 0.538 nan 8.150 nan 0.000 0.407 37 Y N 0.568 120.982 120.300 0.190 0.000 2.406 37 Y HA 0.506 5.056 4.550 0.000 0.000 0.340 37 Y C 0.545 176.478 175.900 0.054 0.000 0.975 37 Y CA -0.598 57.564 58.100 0.103 0.000 1.056 37 Y CB 1.921 40.434 38.460 0.088 0.000 1.210 37 Y HN 0.687 nan 8.280 nan 0.000 0.448 38 R N 1.827 122.415 120.500 0.148 0.000 2.389 38 R HA 0.461 4.801 4.340 0.001 0.000 0.295 38 R C -1.023 175.295 176.300 0.031 0.000 1.075 38 R CA -0.429 55.718 56.100 0.078 0.000 1.005 38 R CB 0.784 31.112 30.300 0.046 0.000 0.987 38 R HN 0.400 nan 8.270 nan 0.000 0.452 39 V N 6.597 126.511 119.914 -0.000 0.000 2.266 39 V HA 0.133 4.254 4.120 0.001 0.000 0.266 39 V C 1.039 177.120 176.094 -0.021 0.000 1.036 39 V CA -0.229 62.036 62.300 -0.058 0.000 0.828 39 V CB -0.723 31.023 31.823 -0.127 0.000 1.081 39 V HN 0.895 nan 8.190 nan 0.000 0.449 40 I N 0.627 121.188 120.570 -0.015 0.000 4.907 40 I HA -0.458 3.712 4.170 0.001 0.000 0.038 40 I C 2.047 178.165 176.117 0.001 0.000 0.635 40 I CA 1.989 63.285 61.300 -0.006 0.000 0.207 40 I CB -0.804 37.191 38.000 -0.008 0.000 0.321 40 I HN 0.542 nan 8.210 nan 0.000 0.150 41 R N 0.965 121.465 120.500 0.000 0.000 2.246 41 R HA 0.017 4.358 4.340 0.001 0.000 0.199 41 R C 0.183 176.482 176.300 -0.001 0.000 0.984 41 R CA 0.671 56.770 56.100 -0.001 0.000 1.015 41 R CB 0.038 30.335 30.300 -0.005 0.000 0.930 41 R HN 0.443 nan 8.270 nan 0.000 0.475 45 V N 4.879 124.752 119.914 -0.068 0.000 2.347 45 V HA 0.430 4.550 4.120 0.001 0.000 0.280 45 V C -0.545 175.442 176.094 -0.178 0.000 1.021 45 V CA -0.600 61.683 62.300 -0.028 0.000 0.847 45 V CB 1.372 33.183 31.823 -0.020 0.000 0.990 45 V HN 0.452 nan 8.190 nan 0.000 0.444 46 F N 3.690 123.653 119.950 0.021 0.000 2.385 46 F HA 0.522 5.050 4.527 0.001 0.000 0.360 46 F C 0.993 176.703 175.800 -0.151 0.000 1.122 46 F CA -0.322 57.636 58.000 -0.070 0.000 1.090 46 F CB 1.758 40.722 39.000 -0.060 0.000 1.150 46 F HN 0.598 nan 8.300 nan 0.000 0.472 47 T N -1.121 113.403 114.554 -0.049 0.000 2.892 47 T HA 0.172 4.523 4.350 0.001 0.000 0.280 47 T C 1.151 175.826 174.700 -0.042 0.000 1.004 47 T CA -0.670 61.401 62.100 -0.049 0.000 0.950 47 T CB 0.889 69.713 68.868 -0.074 0.000 1.309 47 T HN 0.513 nan 8.240 nan 0.000 0.592 48 N N -0.085 118.658 118.700 0.072 0.000 2.515 48 N HA -0.008 4.732 4.740 0.001 0.000 0.185 48 N C 0.958 176.624 175.510 0.260 0.000 1.109 48 N CA 0.563 53.750 53.050 0.229 0.000 0.903 48 N CB -0.180 38.430 38.487 0.204 0.000 0.969 48 N HN 0.710 nan 8.380 nan 0.000 0.450 49 K N -0.749 119.667 120.400 0.025 0.000 2.511 49 K HA 0.203 4.524 4.320 0.001 0.000 0.206 49 K C 0.089 176.287 176.600 -0.670 0.000 1.333 49 K CA -0.055 56.157 56.287 -0.125 0.000 0.957 49 K CB 1.086 33.537 32.500 -0.081 0.000 1.172 49 K HN 0.244 nan 8.250 nan 0.000 0.547 50 R N 0.180 120.131 120.500 -0.914 0.000 2.734 50 R HA 0.403 4.743 4.340 0.001 0.000 0.271 50 R C -1.720 174.079 176.300 -0.836 0.000 1.021 50 R CA -0.998 54.488 56.100 -1.023 0.000 0.893 50 R CB 0.763 30.787 30.300 -0.461 0.000 1.244 50 R HN -0.127 nan 8.270 nan 0.000 0.464 51 L N 2.018 122.854 121.223 -0.646 0.000 2.276 51 L HA 0.517 4.858 4.340 0.001 0.000 0.286 51 L C -1.068 175.524 176.870 -0.463 0.000 1.061 51 L CA -0.380 54.113 54.840 -0.578 0.000 0.807 51 L CB 1.021 42.714 42.059 -0.611 0.000 1.177 51 L HN 0.640 nan 8.230 nan 0.000 0.429 52 I N 6.228 126.557 120.570 -0.401 0.000 2.330 52 I HA 0.268 4.438 4.170 0.001 0.000 0.289 52 I C -0.841 175.083 176.117 -0.322 0.000 1.001 52 I CA -0.593 60.554 61.300 -0.256 0.000 1.193 52 I CB 1.250 39.192 38.000 -0.097 0.000 1.345 52 I HN 0.447 nan 8.210 nan 0.000 0.461 53 L N 7.789 128.813 121.223 -0.331 0.000 2.260 53 L HA 0.429 4.769 4.340 0.001 0.000 0.289 53 L C -0.157 176.597 176.870 -0.193 0.000 1.057 53 L CA 0.101 54.740 54.840 -0.335 0.000 0.811 53 L CB 0.424 42.230 42.059 -0.422 0.000 1.184 53 L HN 0.448 nan 8.230 nan 0.000 0.429 54 I N 3.136 123.596 120.570 -0.183 0.000 2.307 54 I HA 0.304 4.474 4.170 0.001 0.000 0.289 54 I C -0.723 175.280 176.117 -0.189 0.000 1.021 54 I CA -0.341 60.770 61.300 -0.315 0.000 1.224 54 I CB 0.993 38.762 38.000 -0.386 0.000 1.376 54 I HN 0.488 nan 8.210 nan 0.000 0.470 55 D N 6.725 127.017 120.400 -0.181 0.000 2.375 55 D HA 0.435 5.075 4.640 0.001 0.000 0.247 55 D C -0.513 175.731 176.300 -0.094 0.000 1.061 55 D CA -0.521 53.425 54.000 -0.090 0.000 0.834 55 D CB 1.967 42.738 40.800 -0.048 0.000 1.247 55 D HN 0.318 nan 8.370 nan 0.000 0.489 56 K N 2.063 122.427 120.400 -0.060 0.000 2.207 56 K HA 0.492 4.812 4.320 0.001 0.000 0.255 56 K C -0.353 176.232 176.600 -0.024 0.000 0.941 56 K CA -1.002 55.259 56.287 -0.044 0.000 0.825 56 K CB 2.090 34.567 32.500 -0.038 0.000 1.119 56 K HN 0.267 nan 8.250 nan 0.000 0.430 57 Q N 0.654 120.444 119.800 -0.017 0.000 2.394 57 Q HA 0.549 4.890 4.340 0.001 0.000 0.273 57 Q C 0.052 176.048 176.000 -0.007 0.000 1.089 57 Q CA -0.609 55.188 55.803 -0.010 0.000 0.812 57 Q CB 2.291 31.024 28.738 -0.009 0.000 1.353 57 Q HN 0.891 nan 8.270 nan 0.000 0.438 58 G N -0.431 108.366 108.800 -0.005 0.000 2.699 58 G HA2 -0.190 3.770 3.960 0.001 0.000 0.686 58 G HA3 -0.190 3.770 3.960 0.001 0.000 0.686 58 G C 0.488 175.386 174.900 -0.003 0.000 1.301 58 G CA -0.352 44.746 45.100 -0.003 0.000 0.816 58 G HN 0.718 nan 8.290 nan 0.000 0.595 59 V N -2.257 117.655 119.914 -0.002 0.000 2.594 59 V HA 0.000 4.120 4.120 0.001 0.000 0.253 59 V C 2.680 178.774 176.094 -0.001 0.000 1.069 59 V CA 3.110 65.410 62.300 -0.001 0.000 1.082 59 V CB -1.167 30.656 31.823 -0.001 0.000 0.680 59 V HN 1.913 nan 8.190 nan 0.000 0.469 60 T N -2.944 111.609 114.554 -0.001 0.000 3.054 60 T HA 0.334 4.684 4.350 0.001 0.000 0.259 60 T C 1.754 176.454 174.700 -0.000 0.000 1.092 60 T CA 0.827 62.927 62.100 0.000 0.000 1.121 60 T CB -0.030 68.838 68.868 0.001 0.000 0.912 60 T HN 1.625 nan 8.240 nan 0.000 0.489 61 G N 2.798 111.597 108.800 -0.003 0.000 2.198 61 G HA2 -0.364 3.596 3.960 0.001 0.000 0.260 61 G HA3 -0.364 3.596 3.960 0.001 0.000 0.260 61 G C 0.707 175.606 174.900 -0.002 0.000 1.025 61 G CA 0.765 45.862 45.100 -0.005 0.000 0.769 61 G HN 0.836 nan 8.290 nan 0.000 0.507 62 K N -0.289 120.111 120.400 0.001 0.000 2.217 62 K HA 0.055 4.375 4.320 0.001 0.000 0.202 62 K C 1.163 177.768 176.600 0.008 0.000 1.051 62 K CA 0.919 57.209 56.287 0.006 0.000 0.952 62 K CB 0.250 32.754 32.500 0.006 0.000 0.736 62 K HN 0.271 nan 8.250 nan 0.000 0.453 63 K N 2.116 122.518 120.400 0.003 0.000 2.284 63 K HA 0.181 4.501 4.320 0.001 0.000 0.287 63 K C -1.457 175.140 176.600 -0.004 0.000 1.081 63 K CA -0.402 55.887 56.287 0.004 0.000 0.910 63 K CB 1.145 33.644 32.500 -0.000 0.000 1.088 63 K HN -0.047 nan 8.250 nan 0.000 0.478 64 V N 2.680 122.599 119.914 0.007 0.000 2.604 64 V HA 0.296 4.416 4.120 0.001 0.000 0.305 64 V C -0.396 175.698 176.094 0.001 0.000 1.043 64 V CA -0.832 61.456 62.300 -0.021 0.000 0.888 64 V CB 1.729 33.553 31.823 0.003 0.000 0.995 64 V HN 0.783 nan 8.190 nan 0.000 0.429 65 S N 3.970 119.628 115.700 -0.070 0.000 2.482 65 S HA 0.725 5.195 4.470 0.001 0.000 0.303 65 S C -1.527 172.993 174.600 -0.134 0.000 1.091 65 S CA -0.425 57.761 58.200 -0.023 0.000 1.057 65 S CB 0.939 64.128 63.200 -0.018 0.000 1.031 65 S HN 0.489 nan 8.310 nan 0.000 0.485 66 Y N 3.293 123.575 120.300 -0.029 0.000 2.402 66 Y HA 0.352 4.902 4.550 0.000 0.000 0.332 66 Y C 0.268 176.155 175.900 -0.022 0.000 0.960 66 Y CA -0.640 57.441 58.100 -0.032 0.000 1.228 66 Y CB 0.885 39.318 38.460 -0.045 0.000 1.120 66 Y HN 0.804 nan 8.280 nan 0.000 0.491 67 H N 1.767 120.817 119.070 -0.035 0.000 2.595 67 H HA 0.526 5.083 4.556 0.001 0.000 0.313 67 H C -0.684 174.567 175.328 -0.128 0.000 1.023 67 H CA -0.507 55.493 56.048 -0.080 0.000 1.218 67 H CB 0.769 30.462 29.762 -0.115 0.000 1.403 67 H HN 0.576 nan 8.280 nan 0.000 0.477 68 S N 4.474 120.269 115.700 0.159 0.000 2.457 68 S HA 0.256 4.726 4.470 0.001 0.000 0.289 68 S C -0.576 174.028 174.600 0.007 0.000 1.163 68 S CA -0.752 57.449 58.200 0.001 0.000 1.078 68 S CB 1.300 64.474 63.200 -0.044 0.000 0.987 68 S HN 0.419 nan 8.310 nan 0.000 0.482 69 V N 6.203 126.031 119.914 -0.143 0.000 2.325 69 V HA 0.317 4.438 4.120 0.001 0.000 0.280 69 V C -2.459 173.509 176.094 -0.211 0.000 1.016 69 V CA -2.172 60.041 62.300 -0.144 0.000 0.818 69 V CB 0.993 32.698 31.823 -0.197 0.000 1.019 69 V HN 0.594 nan 8.190 nan 0.000 0.434 70 P HA 0.113 nan 4.420 nan 0.000 0.268 70 P C 0.148 177.394 177.300 -0.090 0.000 1.204 70 P CA 0.024 62.999 63.100 -0.208 0.000 0.768 70 P CB 0.466 32.113 31.700 -0.089 0.000 0.842 71 Y N 1.791 122.109 120.300 0.031 0.000 2.207 71 Y HA -0.246 4.304 4.550 0.001 0.000 0.287 71 Y C 2.491 178.444 175.900 0.088 0.000 1.156 71 Y CA 1.838 59.982 58.100 0.075 0.000 1.182 71 Y CB -1.672 36.867 38.460 0.131 0.000 0.979 71 Y HN 0.292 nan 8.280 nan 0.000 0.521 72 K N -0.138 120.391 120.400 0.216 0.000 2.360 72 K HA 0.124 4.444 4.320 0.001 0.000 0.201 72 K C 1.794 178.470 176.600 0.126 0.000 1.046 72 K CA 0.897 57.277 56.287 0.154 0.000 0.945 72 K CB -1.181 31.386 32.500 0.112 0.000 0.750 72 K HN 0.353 nan 8.250 nan 0.000 0.464 73 A N 0.345 123.232 122.820 0.112 0.000 2.238 73 A HA 0.423 4.743 4.320 0.001 0.000 0.210 73 A C 0.953 178.616 177.584 0.133 0.000 1.179 73 A CA -0.169 51.928 52.037 0.100 0.000 0.827 73 A CB -0.270 18.767 19.000 0.063 0.000 0.856 73 A HN 0.513 nan 8.150 nan 0.000 0.488 74 I N 1.590 122.261 120.570 0.167 0.000 2.452 74 I HA 0.055 4.226 4.170 0.001 0.000 0.287 74 I C 1.747 178.016 176.117 0.254 0.000 1.079 74 I CA 0.133 61.559 61.300 0.210 0.000 1.387 74 I CB 1.467 39.603 38.000 0.226 0.000 1.404 74 I HN 0.381 nan 8.210 nan 0.000 0.522 75 T N 2.124 116.853 114.554 0.292 0.000 2.925 75 T HA 0.093 4.443 4.350 0.001 0.000 0.245 75 T C 0.393 175.334 174.700 0.402 0.000 1.025 75 T CA 0.361 62.648 62.100 0.313 0.000 1.149 75 T CB -0.110 68.955 68.868 0.329 0.000 0.866 75 T HN 0.759 nan 8.240 nan 0.000 0.437 76 H N -0.325 118.916 119.070 0.286 0.000 2.990 76 H HA 0.668 5.224 4.556 0.000 0.000 0.343 76 H C -1.258 174.417 175.328 0.577 0.000 1.270 76 H CA -1.742 54.442 56.048 0.228 0.000 1.118 76 H CB 1.172 30.885 29.762 -0.082 0.000 1.861 76 H HN 0.348 nan 8.280 nan 0.000 0.544 77 F N -1.916 118.238 119.950 0.341 0.000 2.686 77 F HA 0.701 5.229 4.527 0.000 0.000 0.311 77 F C -1.522 174.491 175.800 0.356 0.000 1.128 77 F CA -0.984 57.231 58.000 0.357 0.000 0.946 77 F CB 2.225 41.341 39.000 0.193 0.000 1.336 77 F HN 0.867 nan 8.300 nan 0.000 0.457 78 E N 1.267 121.762 120.200 0.491 0.000 2.343 78 E HA 0.661 5.011 4.350 0.001 0.000 0.278 78 E C -2.275 174.469 176.600 0.240 0.000 0.910 78 E CA -0.886 55.707 56.400 0.322 0.000 0.757 78 E CB 3.090 33.024 29.700 0.391 0.000 1.218 78 E HN 0.676 nan 8.360 nan 0.000 0.435 79 V N 3.195 123.219 119.914 0.184 0.000 2.540 79 V HA 0.482 4.602 4.120 0.001 0.000 0.302 79 V C -0.440 175.701 176.094 0.078 0.000 1.035 79 V CA -0.656 61.714 62.300 0.117 0.000 0.873 79 V CB 1.673 33.561 31.823 0.108 0.000 0.992 79 V HN 0.690 nan 8.190 nan 0.000 0.428 80 E N 2.114 122.345 120.200 0.051 0.000 2.317 80 E HA 0.526 4.876 4.350 0.001 0.000 0.270 80 E C -0.348 176.261 176.600 0.014 0.000 0.885 80 E CA -0.614 55.807 56.400 0.035 0.000 0.760 80 E CB 2.245 31.970 29.700 0.041 0.000 1.227 80 E HN 0.834 nan 8.360 nan 0.000 0.434 81 T N 0.307 114.862 114.554 0.001 0.000 2.903 81 T HA 0.560 4.910 4.350 0.001 0.000 0.314 81 T C 0.120 174.815 174.700 -0.009 0.000 1.078 81 T CA -0.184 61.909 62.100 -0.012 0.000 1.114 81 T CB 1.190 70.040 68.868 -0.031 0.000 0.987 81 T HN 0.534 nan 8.240 nan 0.000 0.548 82 A N 0.839 123.654 122.820 -0.008 0.000 2.602 82 A HA 0.946 5.266 4.320 0.001 0.000 0.290 82 A C 0.374 177.962 177.584 0.007 0.000 1.114 82 A CA -0.214 51.822 52.037 -0.001 0.000 0.683 82 A CB 0.924 19.924 19.000 0.000 0.000 1.281 82 A HN 2.446 nan 8.150 nan 0.000 0.416 83 G N -0.761 108.047 108.800 0.014 0.000 2.782 83 G HA2 0.176 4.136 3.960 0.001 0.000 0.228 83 G HA3 0.176 4.136 3.960 0.001 0.000 0.228 83 G C -0.005 174.923 174.900 0.046 0.000 1.372 83 G CA -0.196 44.919 45.100 0.026 0.000 0.862 83 G HN 1.750 nan 8.290 nan 0.000 0.547 84 T N 0.652 115.244 114.554 0.064 0.000 2.831 84 T HA 0.310 4.660 4.350 0.001 0.000 0.291 84 T C 0.812 175.628 174.700 0.193 0.000 0.981 84 T CA 1.655 63.819 62.100 0.107 0.000 1.174 84 T CB -0.036 68.883 68.868 0.086 0.000 0.929 84 T HN 1.704 nan 8.240 nan 0.000 0.532 85 F N 2.370 122.320 119.950 0.001 0.000 3.100 85 F HA -0.337 4.191 4.527 0.001 0.000 0.284 85 F C 0.528 176.328 175.800 0.001 0.000 0.875 85 F CA 1.339 59.340 58.000 0.001 0.000 1.039 85 F CB -1.656 37.344 39.000 0.000 0.000 1.111 85 F HN 0.917 nan 8.300 nan 0.000 0.575 89 A N -0.096 122.713 122.820 -0.017 0.000 2.566 89 A HA 0.714 5.035 4.320 0.001 0.000 0.292 89 A C -1.419 176.156 177.584 -0.015 0.000 1.112 89 A CA -0.502 51.526 52.037 -0.015 0.000 0.707 89 A CB 2.279 21.265 19.000 -0.023 0.000 1.302 89 A HN 0.407 nan 8.150 nan 0.000 0.409 90 E N 0.527 120.725 120.200 -0.004 0.000 2.246 90 E HA 0.516 4.867 4.350 0.001 0.000 0.266 90 E C -1.946 174.659 176.600 0.008 0.000 0.880 90 E CA -0.617 55.781 56.400 -0.004 0.000 0.762 90 E CB 1.629 31.325 29.700 -0.007 0.000 1.180 90 E HN 0.613 nan 8.360 nan 0.000 0.416 91 L N 4.119 125.349 121.223 0.012 0.000 2.295 91 L HA 0.472 4.812 4.340 0.001 0.000 0.285 91 L C -1.223 175.621 176.870 -0.043 0.000 1.035 91 L CA -0.114 54.746 54.840 0.035 0.000 0.806 91 L CB 0.903 43.020 42.059 0.096 0.000 1.214 91 L HN 0.410 nan 8.230 nan 0.000 0.426 92 K N 6.527 126.872 120.400 -0.092 0.000 2.358 92 K HA 0.545 4.866 4.320 0.001 0.000 0.260 92 K C -1.438 174.972 176.600 -0.316 0.000 0.956 92 K CA -0.500 55.572 56.287 -0.358 0.000 0.834 92 K CB 1.681 33.777 32.500 -0.674 0.000 1.102 92 K HN 0.566 nan 8.250 nan 0.000 0.431 93 L N 3.302 124.313 121.223 -0.352 0.000 2.319 93 L HA 0.439 4.779 4.340 0.001 0.000 0.281 93 L C -0.463 176.237 176.870 -0.284 0.000 1.005 93 L CA -0.870 53.876 54.840 -0.158 0.000 0.828 93 L CB 0.954 42.947 42.059 -0.110 0.000 1.227 93 L HN 0.449 nan 8.230 nan 0.000 0.415 94 W N 4.664 125.891 121.300 -0.122 0.000 2.376 94 W HA 0.544 5.205 4.660 0.000 0.000 0.322 94 W C -0.284 176.224 176.519 -0.018 0.000 1.160 94 W CA -0.481 56.778 57.345 -0.142 0.000 1.218 94 W CB 1.725 30.930 29.460 -0.425 0.000 1.205 94 W HN 0.299 nan 8.180 nan 0.000 0.559 95 I N 1.822 122.527 120.570 0.227 0.000 2.545 95 I HA 0.046 4.216 4.170 0.001 0.000 0.292 95 I C 0.501 176.718 176.117 0.166 0.000 1.040 95 I CA -0.748 60.646 61.300 0.156 0.000 1.068 95 I CB 2.062 40.110 38.000 0.080 0.000 1.251 95 I HN 0.163 nan 8.210 nan 0.000 0.424 96 S N 3.709 119.495 115.700 0.143 0.000 2.626 96 S HA 0.189 4.659 4.470 0.001 0.000 0.303 96 S C 1.148 175.807 174.600 0.098 0.000 1.256 96 S CA 1.232 59.505 58.200 0.120 0.000 1.069 96 S CB -0.084 63.175 63.200 0.098 0.000 0.807 96 S HN 1.155 nan 8.310 nan 0.000 0.500 97 G N 3.202 112.058 108.800 0.094 0.000 2.159 97 G HA2 -0.220 3.741 3.960 0.001 0.000 0.256 97 G HA3 -0.220 3.741 3.960 0.001 0.000 0.256 97 G C -0.226 174.721 174.900 0.079 0.000 0.977 97 G CA 0.518 45.663 45.100 0.074 0.000 0.652 97 G HN 1.185 nan 8.290 nan 0.000 0.531 98 Q N -1.293 118.570 119.800 0.106 0.000 2.379 98 Q HA 0.699 5.039 4.340 0.001 0.000 0.278 98 Q C 0.704 176.802 176.000 0.163 0.000 1.068 98 Q CA -0.517 55.351 55.803 0.109 0.000 0.816 98 Q CB 1.625 30.417 28.738 0.089 0.000 1.387 98 Q HN 0.124 nan 8.270 nan 0.000 0.413 99 K N 1.255 121.744 120.400 0.150 0.000 2.076 99 K HA -0.007 4.313 4.320 0.001 0.000 0.204 99 K C -0.416 176.353 176.600 0.280 0.000 1.051 99 K CA 1.041 57.444 56.287 0.192 0.000 0.949 99 K CB 0.294 32.871 32.500 0.129 0.000 0.726 99 K HN 0.664 nan 8.250 nan 0.000 0.443 100 D N 2.596 123.099 120.400 0.171 0.000 2.210 100 D HA 0.208 4.848 4.640 0.001 0.000 0.249 100 D C -2.324 173.948 176.300 -0.046 0.000 1.078 100 D CA -1.765 52.295 54.000 0.099 0.000 0.875 100 D CB 1.528 42.352 40.800 0.040 0.000 1.175 100 D HN 0.212 nan 8.370 nan 0.000 0.440 101 P HA 0.148 nan 4.420 nan 0.000 0.276 101 P C -0.323 176.755 177.300 -0.370 0.000 1.244 101 P CA -0.793 61.897 63.100 -0.683 0.000 0.801 101 P CB 0.952 31.763 31.700 -1.482 0.000 1.006 102 L N 3.093 124.123 121.223 -0.322 0.000 2.418 102 L HA 0.166 4.506 4.340 0.001 0.000 0.274 102 L C -0.691 176.019 176.870 -0.267 0.000 1.135 102 L CA 0.025 54.715 54.840 -0.250 0.000 0.870 102 L CB 0.012 41.906 42.059 -0.275 0.000 1.154 102 L HN 0.056 nan 8.230 nan 0.000 0.462 103 V N 5.168 124.966 119.914 -0.193 0.000 2.417 103 V HA 0.558 4.679 4.120 0.001 0.000 0.291 103 V C -0.210 175.835 176.094 -0.081 0.000 1.024 103 V CA -0.763 61.447 62.300 -0.151 0.000 0.861 103 V CB 1.416 33.163 31.823 -0.127 0.000 0.985 103 V HN 0.732 nan 8.190 nan 0.000 0.436 104 K N 3.635 124.015 120.400 -0.033 0.000 2.463 104 K HA 0.371 4.692 4.320 0.001 0.000 0.255 104 K C -0.413 176.201 176.600 0.024 0.000 0.942 104 K CA -0.500 55.806 56.287 0.032 0.000 0.814 104 K CB 1.612 34.206 32.500 0.158 0.000 1.122 104 K HN 0.818 nan 8.250 nan 0.000 0.425 105 E N 5.233 125.438 120.200 0.009 0.000 2.324 105 E HA 0.160 4.510 4.350 0.001 0.000 0.271 105 E C -0.926 175.659 176.600 -0.024 0.000 1.028 105 E CA -0.253 56.142 56.400 -0.007 0.000 0.890 105 E CB 0.450 30.146 29.700 -0.007 0.000 1.004 105 E HN 0.556 nan 8.360 nan 0.000 0.431 106 L N 5.796 126.991 121.223 -0.045 0.000 2.337 106 L HA 0.381 4.721 4.340 0.001 0.000 0.269 106 L C 0.128 176.962 176.870 -0.060 0.000 1.018 106 L CA -0.754 54.034 54.840 -0.087 0.000 0.876 106 L CB 0.951 42.928 42.059 -0.136 0.000 1.236 106 L HN 0.441 nan 8.230 nan 0.000 0.436 107 K N 2.212 122.583 120.400 -0.047 0.000 2.202 107 K HA 0.201 4.521 4.320 0.001 0.000 0.264 107 K C 0.163 176.746 176.600 -0.028 0.000 1.010 107 K CA -0.639 55.632 56.287 -0.027 0.000 0.940 107 K CB 1.238 33.727 32.500 -0.018 0.000 0.983 107 K HN 0.365 nan 8.250 nan 0.000 0.475 108 K N 0.473 120.866 120.400 -0.013 0.000 2.524 108 K HA -0.131 4.190 4.320 0.001 0.000 0.279 108 K C 0.757 177.351 176.600 -0.010 0.000 0.993 108 K CA 1.370 57.652 56.287 -0.008 0.000 1.030 108 K CB 0.090 32.595 32.500 0.007 0.000 0.891 108 K HN 0.841 nan 8.250 nan 0.000 0.488 109 G N 2.441 111.235 108.800 -0.010 0.000 2.313 109 G HA2 -0.228 3.732 3.960 0.001 0.000 0.215 109 G HA3 -0.228 3.732 3.960 0.001 0.000 0.215 109 G C 0.143 175.035 174.900 -0.013 0.000 1.023 109 G CA 0.121 45.216 45.100 -0.007 0.000 0.626 109 G HN 0.667 nan 8.290 nan 0.000 0.503 110 T N 1.737 116.270 114.554 -0.035 0.000 2.926 110 T HA 0.403 4.754 4.350 0.001 0.000 0.307 110 T C -0.009 174.655 174.700 -0.059 0.000 1.059 110 T CA 0.640 62.704 62.100 -0.060 0.000 1.122 110 T CB 1.372 70.168 68.868 -0.121 0.000 0.972 110 T HN 0.252 nan 8.240 nan 0.000 0.545 111 D N 2.782 123.152 120.400 -0.050 0.000 2.551 111 D HA 0.139 4.779 4.640 0.001 0.000 0.223 111 D C 1.100 177.293 176.300 -0.179 0.000 1.144 111 D CA -0.284 53.684 54.000 -0.054 0.000 1.025 111 D CB -0.231 40.612 40.800 0.071 0.000 1.085 111 D HN 0.217 nan 8.370 nan 0.000 0.506 112 V N 2.591 122.422 119.914 -0.139 0.000 2.358 112 V HA -0.208 3.912 4.120 0.001 0.000 0.246 112 V C 2.505 178.522 176.094 -0.129 0.000 1.047 112 V CA 0.964 63.175 62.300 -0.149 0.000 1.035 112 V CB -0.288 31.482 31.823 -0.088 0.000 0.658 112 V HN 0.389 nan 8.190 nan 0.000 0.452 113 V N 1.191 121.054 119.914 -0.086 0.000 2.295 113 V HA -0.203 3.917 4.120 0.001 0.000 0.246 113 V C 2.676 178.715 176.094 -0.091 0.000 1.049 113 V CA 2.321 64.586 62.300 -0.060 0.000 1.024 113 V CB -1.490 30.317 31.823 -0.027 0.000 0.648 113 V HN 0.602 nan 8.190 nan 0.000 0.447 114 G N -0.282 108.448 108.800 -0.116 0.000 2.418 114 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 114 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 114 G C 1.601 176.294 174.900 -0.345 0.000 1.158 114 G CA 1.043 46.068 45.100 -0.124 0.000 0.771 114 G HN 0.482 nan 8.290 nan 0.000 0.545 115 I N 0.277 120.493 120.570 -0.590 0.000 2.208 115 I HA -0.244 3.926 4.170 0.001 0.000 0.245 115 I C 3.064 179.056 176.117 -0.208 0.000 1.097 115 I CA 1.267 62.246 61.300 -0.535 0.000 1.363 115 I CB -0.243 37.495 38.000 -0.437 0.000 1.051 115 I HN 0.258 nan 8.210 nan 0.000 0.413 116 Q N 0.474 120.194 119.800 -0.134 0.000 2.050 116 Q HA -0.283 4.057 4.340 0.001 0.000 0.202 116 Q C 2.260 178.231 176.000 -0.049 0.000 0.980 116 Q CA 1.728 57.508 55.803 -0.039 0.000 0.840 116 Q CB -0.202 28.549 28.738 0.021 0.000 0.898 116 Q HN 0.385 nan 8.270 nan 0.000 0.424 117 K N -0.013 120.346 120.400 -0.069 0.000 2.103 117 K HA -0.142 4.178 4.320 0.001 0.000 0.207 117 K C 1.935 178.465 176.600 -0.117 0.000 1.048 117 K CA 1.660 57.909 56.287 -0.064 0.000 0.930 117 K CB 0.045 32.516 32.500 -0.050 0.000 0.716 117 K HN 0.101 nan 8.250 nan 0.000 0.444 118 T N 1.246 115.687 114.554 -0.189 0.000 2.812 118 T HA -0.026 4.324 4.350 0.001 0.000 0.264 118 T C 1.778 176.341 174.700 -0.228 0.000 1.042 118 T CA 1.220 63.153 62.100 -0.278 0.000 1.140 118 T CB -0.103 68.436 68.868 -0.549 0.000 0.870 118 T HN 0.176 nan 8.240 nan 0.000 0.445 119 I N 1.537 121.985 120.570 -0.202 0.000 2.163 119 I HA -0.231 3.940 4.170 0.001 0.000 0.243 119 I C 2.940 178.952 176.117 -0.175 0.000 1.085 119 I CA 1.209 62.426 61.300 -0.139 0.000 1.347 119 I CB -0.535 37.264 38.000 -0.335 0.000 1.044 119 I HN 0.197 nan 8.210 nan 0.000 0.408 120 A N 1.001 123.758 122.820 -0.105 0.000 1.883 120 A HA -0.249 4.071 4.320 0.001 0.000 0.217 120 A C 2.094 179.636 177.584 -0.070 0.000 1.186 120 A CA 2.137 54.185 52.037 0.019 0.000 0.624 120 A CB -0.750 18.285 19.000 0.057 0.000 0.822 120 A HN 0.419 nan 8.150 nan 0.000 0.444 121 N N -1.141 117.456 118.700 -0.172 0.000 2.166 121 N HA -0.092 4.648 4.740 0.001 0.000 0.186 121 N C 1.129 176.350 175.510 -0.482 0.000 1.019 121 N CA 1.383 54.231 53.050 -0.336 0.000 0.856 121 N CB -0.423 37.787 38.487 -0.461 0.000 0.993 121 N HN 0.521 nan 8.380 nan 0.000 0.426 122 F N -0.342 119.424 119.950 -0.307 0.000 2.714 122 F HA 0.136 4.664 4.527 0.001 0.000 0.294 122 F C 2.074 177.606 175.800 -0.446 0.000 1.120 122 F CA 0.206 57.884 58.000 -0.536 0.000 1.398 122 F CB 0.174 38.494 39.000 -1.134 0.000 1.120 122 F HN -0.004 nan 8.300 nan 0.000 0.589 123 S N -1.328 114.328 115.700 -0.073 0.000 2.578 123 S HA 0.355 4.825 4.470 0.001 0.000 0.228 123 S C 0.295 174.968 174.600 0.121 0.000 1.022 123 S CA -0.217 58.021 58.200 0.063 0.000 0.967 123 S CB -0.179 63.078 63.200 0.096 0.000 0.914 123 S HN 0.064 nan 8.310 nan 0.000 0.515 124 L N 0.000 121.270 121.223 0.078 0.000 2.949 124 L HA 0.000 4.340 4.340 0.001 0.000 0.249 124 L CA 0.000 54.896 54.840 0.094 0.000 0.813 124 L CB 0.000 42.116 42.059 0.096 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502