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 3c9k_1_D DATA FIRST_RESID 25 DATA SEQUENCE NIQGITKPAI RRLARRGGVK RISGLIYEET RGVLKVFLEN VIRDAVTYTE DATA SEQUENCE HAKRKTVTAM DVVYALKRQG RTLYGFGG 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 25 N HA 0.000 nan 4.740 nan 0.000 0.000 25 N C 0.000 175.520 175.510 0.016 0.000 0.000 25 N CA 0.000 53.057 53.050 0.013 0.000 0.000 25 N CB 0.000 38.494 38.487 0.012 0.000 0.000 26 I N 1.484 122.066 120.570 0.020 0.000 2.850 26 I HA -0.107 4.063 4.170 0.000 0.000 0.266 26 I C 1.001 177.133 176.117 0.025 0.000 1.257 26 I CA 1.017 62.332 61.300 0.025 0.000 1.465 26 I CB 0.092 38.110 38.000 0.029 0.000 1.091 26 I HN 0.301 nan 8.210 nan 0.000 0.467 27 Q N 0.398 120.210 119.800 0.020 0.000 2.500 27 Q HA -0.055 4.285 4.340 0.000 0.000 0.213 27 Q C 1.989 177.997 176.000 0.013 0.000 0.974 27 Q CA 1.064 56.877 55.803 0.017 0.000 0.918 27 Q CB -0.254 28.490 28.738 0.011 0.000 0.980 27 Q HN 0.648 nan 8.270 nan 0.000 0.505 28 G N -0.014 108.794 108.800 0.015 0.000 2.572 28 G HA2 -0.056 3.904 3.960 0.000 0.000 0.216 28 G HA3 -0.056 3.904 3.960 0.000 0.000 0.216 28 G C 0.780 175.690 174.900 0.016 0.000 1.133 28 G CA -0.186 44.921 45.100 0.012 0.000 0.791 28 G HN 0.138 nan 8.290 nan 0.000 0.538 29 I N 1.652 122.235 120.570 0.023 0.000 2.836 29 I HA 0.260 4.430 4.170 0.000 0.000 0.285 29 I C 0.362 176.496 176.117 0.029 0.000 1.174 29 I CA -0.054 61.263 61.300 0.030 0.000 1.405 29 I CB 0.704 38.728 38.000 0.039 0.000 1.385 29 I HN -0.174 nan 8.210 nan 0.000 0.594 30 T N 5.066 119.639 114.554 0.033 0.000 2.900 30 T HA 0.290 4.640 4.350 0.000 0.000 0.295 30 T C 1.008 175.729 174.700 0.035 0.000 1.044 30 T CA -0.839 61.272 62.100 0.018 0.000 0.995 30 T CB 2.261 71.129 68.868 -0.000 0.000 1.072 30 T HN 0.432 nan 8.240 nan 0.000 0.473 31 K N 1.106 121.487 120.400 -0.033 0.000 2.097 31 K HA -0.198 4.122 4.320 0.000 0.000 0.214 31 K C -1.014 175.600 176.600 0.023 0.000 1.052 31 K CA 1.899 58.107 56.287 -0.133 0.000 0.932 31 K CB -0.896 31.350 32.500 -0.424 0.000 0.716 31 K HN 0.375 nan 8.250 nan 0.000 0.455 32 P HA -0.186 nan 4.420 nan 0.000 0.213 32 P C 1.185 178.520 177.300 0.059 0.000 1.170 32 P CA 1.943 65.060 63.100 0.029 0.000 0.898 32 P CB -0.100 31.603 31.700 0.004 0.000 0.787 33 A N -0.624 122.224 122.820 0.048 0.000 1.892 33 A HA -0.229 4.091 4.320 0.000 0.000 0.218 33 A C 2.271 179.892 177.584 0.061 0.000 1.188 33 A CA 1.929 53.993 52.037 0.045 0.000 0.631 33 A CB -1.775 17.247 19.000 0.036 0.000 0.822 33 A HN 0.133 nan 8.150 nan 0.000 0.447 34 I N -1.477 119.156 120.570 0.105 0.000 2.315 34 I HA -0.204 3.966 4.170 0.000 0.000 0.248 34 I C 2.709 178.883 176.117 0.095 0.000 1.117 34 I CA 1.429 62.793 61.300 0.107 0.000 1.404 34 I CB -0.310 37.806 38.000 0.193 0.000 1.071 34 I HN 0.367 nan 8.210 nan 0.000 0.419 35 R N 0.955 121.560 120.500 0.174 0.000 2.081 35 R HA -0.180 4.160 4.340 0.000 0.000 0.235 35 R C 2.450 178.784 176.300 0.057 0.000 1.131 35 R CA 1.475 57.656 56.100 0.135 0.000 0.960 35 R CB -0.030 30.375 30.300 0.174 0.000 0.856 35 R HN 0.107 nan 8.270 nan 0.000 0.436 36 R N 0.436 120.965 120.500 0.049 0.000 2.080 36 R HA -0.074 4.266 4.340 0.000 0.000 0.236 36 R C 2.277 178.583 176.300 0.010 0.000 1.137 36 R CA 1.504 57.619 56.100 0.025 0.000 0.943 36 R CB -0.657 29.656 30.300 0.022 0.000 0.846 36 R HN 0.233 nan 8.270 nan 0.000 0.431 37 L N -0.392 120.835 121.223 0.008 0.000 2.081 37 L HA -0.233 4.107 4.340 0.000 0.000 0.212 37 L C 2.407 179.263 176.870 -0.024 0.000 1.080 37 L CA 1.513 56.346 54.840 -0.012 0.000 0.754 37 L CB -0.586 41.462 42.059 -0.017 0.000 0.893 37 L HN 0.316 nan 8.230 nan 0.000 0.433 38 A N -0.489 122.317 122.820 -0.024 0.000 1.898 38 A HA -0.155 4.165 4.320 0.000 0.000 0.216 38 A C 2.348 179.917 177.584 -0.024 0.000 1.181 38 A CA 1.022 53.036 52.037 -0.038 0.000 0.620 38 A CB -0.336 18.631 19.000 -0.056 0.000 0.819 38 A HN 0.228 nan 8.150 nan 0.000 0.442 39 R N -0.395 120.100 120.500 -0.009 0.000 2.083 39 R HA -0.143 4.197 4.340 0.000 0.000 0.237 39 R C 2.248 178.542 176.300 -0.009 0.000 1.137 39 R CA 1.816 57.913 56.100 -0.005 0.000 0.951 39 R CB -0.774 29.529 30.300 0.005 0.000 0.851 39 R HN 0.631 nan 8.270 nan 0.000 0.434 40 R N 0.236 120.730 120.500 -0.011 0.000 2.152 40 R HA -0.065 4.275 4.340 0.000 0.000 0.232 40 R C 1.970 178.258 176.300 -0.019 0.000 1.117 40 R CA 1.555 57.647 56.100 -0.013 0.000 0.981 40 R CB -0.527 29.766 30.300 -0.013 0.000 0.870 40 R HN 0.316 nan 8.270 nan 0.000 0.451 41 G N -1.417 107.368 108.800 -0.025 0.000 2.813 41 G HA2 0.115 4.075 3.960 0.000 0.000 0.209 41 G HA3 0.115 4.075 3.960 0.000 0.000 0.209 41 G C 0.822 175.707 174.900 -0.026 0.000 1.150 41 G CA 0.307 45.389 45.100 -0.030 0.000 0.785 41 G HN 0.558 nan 8.290 nan 0.000 0.535 42 G N -1.155 107.633 108.800 -0.020 0.000 2.132 42 G HA2 -0.214 3.746 3.960 0.000 0.000 0.228 42 G HA3 -0.214 3.746 3.960 0.000 0.000 0.228 42 G C 0.113 175.002 174.900 -0.018 0.000 1.000 42 G CA 0.030 45.120 45.100 -0.017 0.000 0.693 42 G HN 0.668 nan 8.290 nan 0.000 0.515 43 V N 0.824 120.724 119.914 -0.022 0.000 2.461 43 V HA 0.359 4.479 4.120 0.000 0.000 0.275 43 V C 1.540 177.624 176.094 -0.016 0.000 1.047 43 V CA 0.679 62.963 62.300 -0.026 0.000 0.955 43 V CB 1.576 33.375 31.823 -0.040 0.000 0.988 43 V HN 0.398 nan 8.190 nan 0.000 0.471 44 K N 4.379 124.771 120.400 -0.013 0.000 2.056 44 K HA 0.199 4.519 4.320 0.000 0.000 0.205 44 K C 0.590 177.189 176.600 -0.001 0.000 1.035 44 K CA 0.485 56.769 56.287 -0.005 0.000 0.955 44 K CB 0.306 32.803 32.500 -0.005 0.000 0.769 44 K HN 0.557 nan 8.250 nan 0.000 0.447 45 R N 0.694 121.190 120.500 -0.006 0.000 2.460 45 R HA 0.432 4.772 4.340 0.000 0.000 0.303 45 R C -0.766 175.525 176.300 -0.015 0.000 0.968 45 R CA -0.461 55.639 56.100 -0.000 0.000 0.889 45 R CB 1.677 31.979 30.300 0.002 0.000 1.123 45 R HN 0.124 nan 8.270 nan 0.000 0.455 46 I N 1.516 122.083 120.570 -0.005 0.000 2.448 46 I HA 0.092 4.262 4.170 0.000 0.000 0.281 46 I C 0.260 176.366 176.117 -0.017 0.000 1.027 46 I CA -0.460 60.808 61.300 -0.053 0.000 1.111 46 I CB 1.985 39.930 38.000 -0.092 0.000 1.236 46 I HN 0.578 nan 8.210 nan 0.000 0.452 47 S N 4.018 119.694 115.700 -0.040 0.000 2.558 47 S HA 0.060 4.530 4.470 0.000 0.000 0.288 47 S C 1.595 176.222 174.600 0.046 0.000 1.318 47 S CA 0.318 58.520 58.200 0.004 0.000 1.056 47 S CB 1.105 64.296 63.200 -0.015 0.000 0.853 47 S HN 0.852 nan 8.310 nan 0.000 0.505 48 G N 3.736 112.622 108.800 0.143 0.000 2.501 48 G HA2 -0.103 3.857 3.960 0.000 0.000 0.220 48 G HA3 -0.103 3.857 3.960 0.000 0.000 0.220 48 G C 1.162 176.219 174.900 0.262 0.000 1.114 48 G CA 0.642 45.910 45.100 0.280 0.000 0.757 48 G HN 0.735 nan 8.290 nan 0.000 0.559 49 L N 0.309 121.595 121.223 0.104 0.000 2.270 49 L HA 0.076 4.416 4.340 0.000 0.000 0.210 49 L C 2.592 179.471 176.870 0.015 0.000 1.104 49 L CA 0.378 55.258 54.840 0.066 0.000 0.804 49 L CB -0.219 41.857 42.059 0.028 0.000 0.937 49 L HN 0.385 nan 8.230 nan 0.000 0.450 50 I N -3.729 116.781 120.570 -0.101 0.000 2.850 50 I HA -0.234 3.936 4.170 0.000 0.000 0.266 50 I C 1.971 177.953 176.117 -0.224 0.000 1.257 50 I CA 1.443 62.630 61.300 -0.188 0.000 1.465 50 I CB -0.832 37.012 38.000 -0.261 0.000 1.091 50 I HN 0.048 nan 8.210 nan 0.000 0.467 51 Y N 0.857 121.155 120.300 -0.004 0.000 2.263 51 Y HA -0.063 4.487 4.550 0.000 0.000 0.292 51 Y C 2.650 178.549 175.900 -0.001 0.000 1.130 51 Y CA 1.584 59.682 58.100 -0.003 0.000 1.179 51 Y CB -0.435 38.023 38.460 -0.002 0.000 0.998 51 Y HN 0.220 nan 8.280 nan 0.000 0.532 52 E N 0.364 120.649 120.200 0.142 0.000 2.170 52 E HA -0.127 4.223 4.350 0.000 0.000 0.191 52 E C 1.952 178.578 176.600 0.043 0.000 0.981 52 E CA 0.826 57.275 56.400 0.083 0.000 0.830 52 E CB 0.017 29.759 29.700 0.069 0.000 0.775 52 E HN 0.331 nan 8.360 nan 0.000 0.470 53 E N -0.567 119.645 120.200 0.021 0.000 2.077 53 E HA -0.117 4.233 4.350 0.000 0.000 0.193 53 E C 1.804 178.401 176.600 -0.005 0.000 0.989 53 E CA 1.911 58.312 56.400 0.000 0.000 0.800 53 E CB -0.491 29.196 29.700 -0.021 0.000 0.746 53 E HN 0.194 nan 8.360 nan 0.000 0.452 54 T N 0.391 114.934 114.554 -0.018 0.000 2.788 54 T HA -0.080 4.271 4.350 0.000 0.000 0.268 54 T C 1.753 176.458 174.700 0.008 0.000 1.044 54 T CA 1.201 63.288 62.100 -0.021 0.000 1.139 54 T CB -0.171 68.670 68.868 -0.045 0.000 0.867 54 T HN 0.173 nan 8.240 nan 0.000 0.454 55 R N 0.439 120.957 120.500 0.029 0.000 2.096 55 R HA -0.035 4.305 4.340 0.000 0.000 0.235 55 R C 2.821 179.143 176.300 0.036 0.000 1.127 55 R CA 1.222 57.345 56.100 0.038 0.000 0.968 55 R CB -0.698 29.630 30.300 0.047 0.000 0.861 55 R HN 0.431 nan 8.270 nan 0.000 0.440 56 G N 1.056 109.874 108.800 0.030 0.000 2.459 56 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 56 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 56 G C 1.547 176.470 174.900 0.040 0.000 1.183 56 G CA 1.338 46.456 45.100 0.031 0.000 0.776 56 G HN 0.303 nan 8.290 nan 0.000 0.552 57 V N -0.445 119.489 119.914 0.034 0.000 2.295 57 V HA -0.076 4.044 4.120 0.000 0.000 0.246 57 V C 2.638 178.785 176.094 0.087 0.000 1.049 57 V CA 1.759 64.088 62.300 0.049 0.000 1.024 57 V CB -0.856 30.979 31.823 0.018 0.000 0.648 57 V HN 0.217 nan 8.190 nan 0.000 0.447 58 L N 0.887 122.146 121.223 0.060 0.000 2.079 58 L HA -0.150 4.190 4.340 0.000 0.000 0.210 58 L C 2.550 179.509 176.870 0.148 0.000 1.081 58 L CA 2.636 57.531 54.840 0.092 0.000 0.752 58 L CB -0.980 41.107 42.059 0.047 0.000 0.896 58 L HN 0.506 nan 8.230 nan 0.000 0.433 59 K N -1.329 119.129 120.400 0.096 0.000 2.025 59 K HA -0.106 4.214 4.320 0.000 0.000 0.207 59 K C 1.929 178.576 176.600 0.078 0.000 1.049 59 K CA 1.617 57.951 56.287 0.077 0.000 0.933 59 K CB -0.167 32.363 32.500 0.050 0.000 0.714 59 K HN 0.236 nan 8.250 nan 0.000 0.438 60 V N 1.184 121.148 119.914 0.083 0.000 2.343 60 V HA -0.231 3.889 4.120 0.000 0.000 0.247 60 V C 2.020 178.163 176.094 0.081 0.000 1.051 60 V CA 1.944 64.285 62.300 0.068 0.000 1.036 60 V CB -0.575 31.288 31.823 0.067 0.000 0.654 60 V HN 0.367 nan 8.190 nan 0.000 0.451 61 F N 0.233 120.183 119.950 0.000 0.000 2.102 61 F HA -0.179 4.348 4.527 0.000 0.000 0.298 61 F C 2.049 177.848 175.800 -0.000 0.000 1.105 61 F CA 1.786 59.785 58.000 -0.001 0.000 1.239 61 F CB -0.250 38.748 39.000 -0.004 0.000 0.991 61 F HN 0.026 nan 8.300 nan 0.000 0.474 62 L N 0.099 121.347 121.223 0.042 0.000 2.083 62 L HA -0.189 4.151 4.340 0.000 0.000 0.209 62 L C 2.404 179.214 176.870 -0.100 0.000 1.083 62 L CA 1.537 56.345 54.840 -0.053 0.000 0.752 62 L CB -0.676 41.425 42.059 0.070 0.000 0.899 62 L HN 0.213 nan 8.230 nan 0.000 0.433 63 E N -0.060 120.107 120.200 -0.055 0.000 2.017 63 E HA -0.224 4.126 4.350 0.000 0.000 0.193 63 E C 1.933 178.483 176.600 -0.083 0.000 0.997 63 E CA 1.435 57.806 56.400 -0.048 0.000 0.804 63 E CB -0.135 29.553 29.700 -0.021 0.000 0.757 63 E HN 0.423 nan 8.360 nan 0.000 0.448 64 N N 0.345 118.979 118.700 -0.110 0.000 2.094 64 N HA -0.158 4.582 4.740 0.000 0.000 0.191 64 N C 1.861 177.275 175.510 -0.160 0.000 1.023 64 N CA 1.103 54.079 53.050 -0.124 0.000 0.857 64 N CB -0.449 37.958 38.487 -0.133 0.000 1.013 64 N HN 0.006 nan 8.380 nan 0.000 0.426 65 V N 0.949 120.699 119.914 -0.275 0.000 2.379 65 V HA -0.073 4.047 4.120 0.000 0.000 0.245 65 V C 2.138 178.157 176.094 -0.125 0.000 1.044 65 V CA 1.056 63.202 62.300 -0.257 0.000 1.036 65 V CB -0.340 31.210 31.823 -0.454 0.000 0.664 65 V HN 0.240 nan 8.190 nan 0.000 0.453 66 I N -0.425 120.081 120.570 -0.108 0.000 2.546 66 I HA -0.162 4.008 4.170 0.000 0.000 0.255 66 I C 2.727 178.830 176.117 -0.023 0.000 1.163 66 I CA 1.107 62.377 61.300 -0.051 0.000 1.457 66 I CB -0.388 37.587 38.000 -0.041 0.000 1.092 66 I HN 0.227 nan 8.210 nan 0.000 0.434 67 R N 1.241 121.720 120.500 -0.033 0.000 2.070 67 R HA -0.203 4.137 4.340 0.000 0.000 0.232 67 R C 1.768 178.065 176.300 -0.005 0.000 1.138 67 R CA 2.166 58.254 56.100 -0.021 0.000 0.936 67 R CB -0.254 30.027 30.300 -0.031 0.000 0.839 67 R HN 0.246 nan 8.270 nan 0.000 0.429 68 D N 0.156 120.558 120.400 0.002 0.000 2.218 68 D HA -0.105 4.535 4.640 0.000 0.000 0.204 68 D C 1.640 178.039 176.300 0.165 0.000 0.976 68 D CA 1.247 55.272 54.000 0.042 0.000 0.853 68 D CB -0.138 40.706 40.800 0.075 0.000 0.939 68 D HN 0.392 nan 8.370 nan 0.000 0.481 69 A N 0.667 123.564 122.820 0.127 0.000 1.898 69 A HA -0.130 4.190 4.320 0.000 0.000 0.216 69 A C 2.418 180.092 177.584 0.151 0.000 1.181 69 A CA 1.829 53.959 52.037 0.154 0.000 0.620 69 A CB -0.705 18.320 19.000 0.041 0.000 0.819 69 A HN 0.243 nan 8.150 nan 0.000 0.442 70 V N -3.181 116.781 119.914 0.080 0.000 2.871 70 V HA -0.077 4.043 4.120 0.000 0.000 0.256 70 V C 1.998 178.130 176.094 0.062 0.000 1.082 70 V CA 2.410 64.748 62.300 0.063 0.000 1.105 70 V CB -1.415 30.425 31.823 0.028 0.000 0.713 70 V HN 0.377 nan 8.190 nan 0.000 0.473 71 T N -0.038 114.537 114.554 0.034 0.000 2.821 71 T HA -0.074 4.277 4.350 0.000 0.000 0.267 71 T C 1.671 176.358 174.700 -0.021 0.000 1.046 71 T CA 2.192 64.272 62.100 -0.035 0.000 1.139 71 T CB -0.430 68.360 68.868 -0.130 0.000 0.871 71 T HN 0.612 nan 8.240 nan 0.000 0.454 72 Y N 1.794 122.136 120.300 0.069 0.000 2.314 72 Y HA -0.085 4.465 4.550 0.000 0.000 0.293 72 Y C 2.899 178.870 175.900 0.118 0.000 1.129 72 Y CA 0.921 59.081 58.100 0.100 0.000 1.201 72 Y CB -0.802 37.737 38.460 0.132 0.000 0.999 72 Y HN 0.213 nan 8.280 nan 0.000 0.541 73 T N -0.767 113.926 114.554 0.232 0.000 2.732 73 T HA -0.162 4.188 4.350 0.000 0.000 0.261 73 T C 1.545 176.313 174.700 0.113 0.000 1.040 73 T CA 1.407 63.597 62.100 0.151 0.000 1.145 73 T CB -0.314 68.612 68.868 0.096 0.000 0.866 73 T HN 0.328 nan 8.240 nan 0.000 0.427 74 E N 0.052 120.302 120.200 0.083 0.000 2.455 74 E HA -0.172 4.178 4.350 0.000 0.000 0.202 74 E C 1.947 178.571 176.600 0.041 0.000 1.045 74 E CA 0.456 56.881 56.400 0.042 0.000 0.872 74 E CB -0.085 29.627 29.700 0.019 0.000 0.792 74 E HN 0.529 nan 8.360 nan 0.000 0.542 75 H N -0.308 118.781 119.070 0.032 0.000 2.370 75 H HA 0.153 4.709 4.556 0.000 0.000 0.304 75 H C 1.614 176.967 175.328 0.041 0.000 1.055 75 H CA 1.236 57.300 56.048 0.026 0.000 1.373 75 H CB 0.309 30.085 29.762 0.023 0.000 1.423 75 H HN 0.139 nan 8.280 nan 0.000 0.533 76 A N 0.782 123.701 122.820 0.165 0.000 2.261 76 A HA 0.075 4.395 4.320 0.000 0.000 0.208 76 A C 0.880 178.486 177.584 0.037 0.000 1.223 76 A CA 0.220 52.322 52.037 0.109 0.000 0.833 76 A CB -0.315 18.765 19.000 0.133 0.000 0.830 76 A HN 0.495 nan 8.150 nan 0.000 0.483 77 K N -0.826 119.578 120.400 0.007 0.000 3.117 77 K HA -0.151 4.169 4.320 0.000 0.000 0.269 77 K C -0.803 175.807 176.600 0.016 0.000 1.098 77 K CA 0.719 57.003 56.287 -0.005 0.000 0.785 77 K CB -1.050 31.437 32.500 -0.021 0.000 1.242 77 K HN 0.702 nan 8.250 nan 0.000 0.491 78 R N 0.554 121.074 120.500 0.034 0.000 2.387 78 R HA 0.250 4.590 4.340 0.000 0.000 0.314 78 R C 0.894 177.212 176.300 0.030 0.000 0.958 78 R CA -0.927 55.194 56.100 0.034 0.000 0.846 78 R CB 1.118 31.447 30.300 0.047 0.000 1.147 78 R HN -0.094 nan 8.270 nan 0.000 0.447 79 K N 0.886 121.299 120.400 0.021 0.000 2.366 79 K HA 0.026 4.346 4.320 0.000 0.000 0.198 79 K C 0.148 176.759 176.600 0.019 0.000 1.044 79 K CA 0.865 57.163 56.287 0.017 0.000 0.973 79 K CB 0.429 32.936 32.500 0.012 0.000 0.767 79 K HN 0.529 nan 8.250 nan 0.000 0.475 80 T N 1.472 116.039 114.554 0.021 0.000 2.767 80 T HA 0.232 4.582 4.350 0.000 0.000 0.288 80 T C -0.112 174.603 174.700 0.024 0.000 0.963 80 T CA -0.475 61.637 62.100 0.019 0.000 1.019 80 T CB 2.190 71.068 68.868 0.017 0.000 0.923 80 T HN -0.277 nan 8.240 nan 0.000 0.468 81 V N 4.281 124.206 119.914 0.018 0.000 2.372 81 V HA 0.214 4.334 4.120 0.000 0.000 0.261 81 V C 1.113 177.207 176.094 0.000 0.000 1.055 81 V CA -0.465 61.845 62.300 0.018 0.000 0.930 81 V CB 0.577 32.407 31.823 0.012 0.000 1.031 81 V HN 1.003 nan 8.190 nan 0.000 0.479 82 T N 4.165 118.719 114.554 0.000 0.000 2.828 82 T HA 0.398 4.748 4.350 0.000 0.000 0.290 82 T C 1.411 176.075 174.700 -0.060 0.000 1.019 82 T CA 0.221 62.310 62.100 -0.018 0.000 1.031 82 T CB 1.371 70.234 68.868 -0.009 0.000 1.001 82 T HN 0.794 nan 8.240 nan 0.000 0.531 83 A N 3.697 126.479 122.820 -0.063 0.000 2.019 83 A HA 0.007 4.327 4.320 0.000 0.000 0.219 83 A C 2.366 179.841 177.584 -0.181 0.000 1.164 83 A CA 1.050 53.019 52.037 -0.113 0.000 0.644 83 A CB -0.562 18.421 19.000 -0.028 0.000 0.805 83 A HN 0.802 nan 8.150 nan 0.000 0.449 84 M N -0.135 119.345 119.600 -0.201 0.000 2.374 84 M HA -0.092 4.388 4.480 0.000 0.000 0.264 84 M C 0.909 176.833 176.300 -0.626 0.000 1.067 84 M CA 1.107 56.148 55.300 -0.432 0.000 1.103 84 M CB -0.995 31.388 32.600 -0.362 0.000 1.402 84 M HN 0.349 nan 8.290 nan 0.000 0.444 85 D N -0.189 120.036 120.400 -0.291 0.000 2.123 85 D HA -0.066 4.574 4.640 0.000 0.000 0.200 85 D C 2.143 178.340 176.300 -0.172 0.000 0.976 85 D CA 0.974 54.876 54.000 -0.164 0.000 0.831 85 D CB -0.056 40.747 40.800 0.006 0.000 0.974 85 D HN 0.151 nan 8.370 nan 0.000 0.469 86 V N 0.762 120.571 119.914 -0.175 0.000 2.515 86 V HA -0.163 3.957 4.120 0.000 0.000 0.250 86 V C 2.564 178.553 176.094 -0.177 0.000 1.058 86 V CA 0.817 63.025 62.300 -0.153 0.000 1.064 86 V CB -0.273 31.441 31.823 -0.182 0.000 0.675 86 V HN 0.043 nan 8.190 nan 0.000 0.461 87 V N -0.927 118.827 119.914 -0.267 0.000 2.270 87 V HA -0.233 3.887 4.120 0.000 0.000 0.245 87 V C 2.281 178.274 176.094 -0.168 0.000 1.043 87 V CA 1.963 64.124 62.300 -0.232 0.000 1.014 87 V CB -0.781 30.861 31.823 -0.302 0.000 0.645 87 V HN 0.475 nan 8.190 nan 0.000 0.447 88 Y N 0.888 121.042 120.300 -0.244 0.000 2.224 88 Y HA -0.137 4.413 4.550 0.000 0.000 0.289 88 Y C 2.554 178.314 175.900 -0.232 0.000 1.146 88 Y CA 0.729 58.595 58.100 -0.390 0.000 1.182 88 Y CB -1.477 36.392 38.460 -0.986 0.000 0.983 88 Y HN 0.196 nan 8.280 nan 0.000 0.524 89 A N 0.223 123.042 122.820 -0.003 0.000 1.883 89 A HA -0.167 4.153 4.320 0.000 0.000 0.217 89 A C 2.361 179.975 177.584 0.049 0.000 1.186 89 A CA 1.732 53.840 52.037 0.118 0.000 0.624 89 A CB -1.174 17.869 19.000 0.071 0.000 0.822 89 A HN 0.450 nan 8.150 nan 0.000 0.444 90 L N -0.835 120.387 121.223 -0.001 0.000 2.083 90 L HA -0.187 4.153 4.340 0.000 0.000 0.209 90 L C 2.644 179.540 176.870 0.042 0.000 1.083 90 L CA 1.830 56.674 54.840 0.007 0.000 0.752 90 L CB -0.363 41.699 42.059 0.006 0.000 0.899 90 L HN 0.431 nan 8.230 nan 0.000 0.433 91 K N 0.028 120.464 120.400 0.060 0.000 2.097 91 K HA -0.159 4.161 4.320 0.000 0.000 0.206 91 K C 2.296 178.941 176.600 0.075 0.000 1.049 91 K CA 1.088 57.421 56.287 0.077 0.000 0.933 91 K CB 0.065 32.629 32.500 0.106 0.000 0.717 91 K HN 0.194 nan 8.250 nan 0.000 0.442 92 R N 0.087 120.643 120.500 0.093 0.000 2.115 92 R HA -0.110 4.230 4.340 0.000 0.000 0.230 92 R C 1.962 178.296 176.300 0.056 0.000 1.111 92 R CA 1.121 57.277 56.100 0.092 0.000 0.976 92 R CB -0.000 30.387 30.300 0.146 0.000 0.870 92 R HN 0.159 nan 8.270 nan 0.000 0.445 93 Q N -0.879 118.947 119.800 0.043 0.000 2.472 93 Q HA 0.055 4.395 4.340 0.000 0.000 0.208 93 Q C 0.688 176.716 176.000 0.046 0.000 0.958 93 Q CA 0.818 56.638 55.803 0.028 0.000 0.932 93 Q CB 0.567 29.304 28.738 -0.002 0.000 1.007 93 Q HN 0.534 nan 8.270 nan 0.000 0.508 94 G N 0.525 109.354 108.800 0.048 0.000 2.136 94 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 94 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 94 G C -0.196 174.731 174.900 0.046 0.000 0.989 94 G CA -0.013 45.113 45.100 0.044 0.000 0.682 94 G HN 0.267 nan 8.290 nan 0.000 0.522 95 R N 1.016 121.549 120.500 0.055 0.000 2.477 95 R HA 0.350 4.690 4.340 0.000 0.000 0.285 95 R C -0.325 176.000 176.300 0.040 0.000 1.415 95 R CA -0.466 55.667 56.100 0.056 0.000 1.446 95 R CB 0.748 31.114 30.300 0.110 0.000 1.110 95 R HN 0.184 nan 8.270 nan 0.000 0.590 96 T N 3.146 117.709 114.554 0.016 0.000 2.853 96 T HA 0.098 4.448 4.350 0.000 0.000 0.298 96 T C -0.123 174.565 174.700 -0.020 0.000 0.978 96 T CA 0.069 62.182 62.100 0.022 0.000 1.152 96 T CB 0.524 69.405 68.868 0.021 0.000 0.914 96 T HN 0.185 nan 8.240 nan 0.000 0.539 97 L N 5.273 126.542 121.223 0.077 0.000 2.325 97 L HA 0.497 4.837 4.340 0.000 0.000 0.281 97 L C -1.419 175.656 176.870 0.342 0.000 1.004 97 L CA -0.751 54.166 54.840 0.128 0.000 0.823 97 L CB 0.647 42.782 42.059 0.126 0.000 1.236 97 L HN 0.450 nan 8.230 nan 0.000 0.415 98 Y N 3.878 124.247 120.300 0.115 0.000 2.334 98 Y HA 0.631 5.181 4.550 0.000 0.000 0.328 98 Y C 1.277 177.207 175.900 0.050 0.000 1.130 98 Y CA -0.998 57.146 58.100 0.074 0.000 1.163 98 Y CB 1.759 40.236 38.460 0.029 0.000 1.207 98 Y HN 0.758 nan 8.280 nan 0.000 0.471 99 G N 1.307 110.157 108.800 0.083 0.000 2.205 99 G HA2 -0.229 3.731 3.960 0.000 0.000 0.180 99 G HA3 -0.229 3.731 3.960 0.000 0.000 0.180 99 G C -0.023 174.495 174.900 -0.636 0.000 1.004 99 G CA -0.313 44.625 45.100 -0.270 0.000 0.670 99 G HN 0.490 nan 8.290 nan 0.000 0.496 100 F N 0.783 120.736 119.950 0.004 0.000 2.772 100 F HA 0.537 5.064 4.527 0.000 0.000 0.316 100 F C 1.483 177.253 175.800 -0.051 0.000 1.114 100 F CA 0.703 58.688 58.000 -0.025 0.000 1.191 100 F CB 1.262 40.242 39.000 -0.032 0.000 1.065 100 F HN 0.712 nan 8.300 nan 0.000 0.534 101 G N -0.041 108.785 108.800 0.043 0.000 2.013 101 G HA2 0.378 4.338 3.960 0.000 0.000 0.076 101 G HA3 0.378 4.338 3.960 0.000 0.000 0.076 101 G C -0.113 174.777 174.900 -0.017 0.000 1.053 101 G CA 0.107 45.208 45.100 0.002 0.000 1.230 101 G HN 0.811 nan 8.290 nan 0.000 0.431 102 G N 0.000 108.796 108.800 -0.007 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.102 45.100 0.004 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925