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 2gbk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTQ VRELVGGKTI TLEVEPSDTI ENVKAKIQDK EGIPPDQQRL DATA SEQUENCE IFAGKQLEDG RTLSDYNIQK ESTLHLVLRL RGG 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 0.000 176.227 176.300 -0.121 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 Q N 5.007 124.711 119.800 -0.160 0.000 2.256 2 Q HA 0.779 5.118 4.340 -0.001 0.000 0.257 2 Q C -0.920 174.852 176.000 -0.380 0.000 0.936 2 Q CA -0.621 55.019 55.803 -0.271 0.000 0.903 2 Q CB 2.379 30.936 28.738 -0.302 0.000 1.263 2 Q HN 0.717 nan 8.270 nan 0.000 0.440 3 I N -2.072 118.233 120.570 -0.441 0.000 3.042 3 I HA 0.644 4.813 4.170 -0.001 0.000 0.310 3 I C -1.157 174.599 176.117 -0.601 0.000 1.117 3 I CA -1.181 59.846 61.300 -0.456 0.000 1.003 3 I CB 1.642 39.506 38.000 -0.225 0.000 1.228 3 I HN 0.280 nan 8.210 nan 0.000 0.443 4 F N 2.163 122.089 119.950 -0.040 0.000 2.492 4 F HA 0.758 5.284 4.527 -0.002 0.000 0.327 4 F C -0.213 175.556 175.800 -0.051 0.000 1.079 4 F CA -0.958 57.020 58.000 -0.036 0.000 0.967 4 F CB 2.125 41.108 39.000 -0.029 0.000 1.169 4 F HN 0.113 nan 8.300 nan 0.000 0.472 5 V N 2.610 122.613 119.914 0.148 0.000 2.577 5 V HA 0.580 4.700 4.120 -0.001 0.000 0.303 5 V C -0.716 175.423 176.094 0.075 0.000 1.042 5 V CA -1.002 61.338 62.300 0.066 0.000 0.872 5 V CB 1.871 33.715 31.823 0.035 0.000 0.998 5 V HN 0.819 nan 8.190 nan 0.000 0.423 6 K N 1.359 121.795 120.400 0.061 0.000 2.533 6 K HA 0.742 5.061 4.320 -0.001 0.000 0.272 6 K C -0.312 176.381 176.600 0.155 0.000 0.985 6 K CA -0.772 55.572 56.287 0.093 0.000 0.876 6 K CB 2.048 34.600 32.500 0.087 0.000 1.452 6 K HN 0.588 nan 8.250 nan 0.000 0.439 7 T N -0.702 113.926 114.554 0.124 0.000 2.726 7 T HA 0.274 4.623 4.350 -0.001 0.000 0.294 7 T C 0.744 175.520 174.700 0.127 0.000 1.013 7 T CA -0.851 61.315 62.100 0.110 0.000 0.996 7 T CB 0.261 69.162 68.868 0.055 0.000 1.016 7 T HN 0.439 nan 8.240 nan 0.000 0.529 8 L N 1.037 122.273 121.223 0.022 0.000 2.467 8 L HA 0.115 4.455 4.340 -0.001 0.000 0.270 8 L C 2.104 178.940 176.870 -0.056 0.000 1.205 8 L CA -0.417 54.359 54.840 -0.107 0.000 0.828 8 L CB 0.075 42.057 42.059 -0.130 0.000 1.101 8 L HN 0.878 nan 8.230 nan 0.000 0.479 9 T N -0.305 114.197 114.554 -0.087 0.000 2.759 9 T HA -0.235 4.114 4.350 -0.001 0.000 0.269 9 T C 1.690 176.371 174.700 -0.032 0.000 1.042 9 T CA 1.540 63.617 62.100 -0.038 0.000 1.140 9 T CB -0.107 68.736 68.868 -0.042 0.000 0.864 9 T HN 0.590 nan 8.240 nan 0.000 0.455 10 Q N 0.248 120.022 119.800 -0.044 0.000 2.124 10 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 10 Q C 2.305 178.292 176.000 -0.020 0.000 0.977 10 Q CA 1.235 57.019 55.803 -0.031 0.000 0.850 10 Q CB -0.137 28.579 28.738 -0.036 0.000 0.901 10 Q HN 0.367 nan 8.270 nan 0.000 0.429 11 V N 0.502 120.404 119.914 -0.019 0.000 2.270 11 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 11 V C 2.331 178.424 176.094 -0.002 0.000 1.043 11 V CA 2.059 64.354 62.300 -0.008 0.000 1.014 11 V CB -0.545 31.276 31.823 -0.003 0.000 0.645 11 V HN 0.329 nan 8.190 nan 0.000 0.447 12 R N -0.355 120.146 120.500 0.002 0.000 2.096 12 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 12 R C 2.331 178.632 176.300 0.001 0.000 1.127 12 R CA 1.525 57.628 56.100 0.006 0.000 0.968 12 R CB -0.215 30.094 30.300 0.014 0.000 0.861 12 R HN 0.624 nan 8.270 nan 0.000 0.440 13 E N 0.167 120.364 120.200 -0.004 0.000 2.153 13 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 13 E C 1.777 178.374 176.600 -0.004 0.000 0.988 13 E CA 0.798 57.194 56.400 -0.005 0.000 0.811 13 E CB 0.037 29.732 29.700 -0.009 0.000 0.746 13 E HN 0.118 nan 8.360 nan 0.000 0.466 14 L N 0.205 121.425 121.223 -0.005 0.000 2.049 14 L HA -0.092 4.247 4.340 -0.001 0.000 0.203 14 L C 2.150 179.019 176.870 -0.001 0.000 1.074 14 L CA 1.398 56.235 54.840 -0.004 0.000 0.749 14 L CB 0.002 42.058 42.059 -0.004 0.000 0.907 14 L HN 0.090 nan 8.230 nan 0.000 0.439 15 V N -3.761 116.153 119.914 0.000 0.000 3.605 15 V HA 0.652 4.771 4.120 -0.001 0.000 0.284 15 V C 1.056 177.153 176.094 0.004 0.000 1.386 15 V CA 0.241 62.542 62.300 0.002 0.000 1.053 15 V CB -0.612 31.213 31.823 0.003 0.000 0.857 15 V HN 0.613 nan 8.190 nan 0.000 0.436 16 G N 0.199 109.001 108.800 0.004 0.000 2.553 16 G HA2 0.351 4.310 3.960 -0.001 0.000 0.242 16 G HA3 0.351 4.310 3.960 -0.001 0.000 0.242 16 G C 0.564 175.470 174.900 0.009 0.000 1.277 16 G CA -0.043 45.060 45.100 0.005 0.000 0.910 16 G HN 2.544 nan 8.290 nan 0.000 0.576 17 G N -2.038 106.768 108.800 0.010 0.000 2.381 17 G HA2 0.513 4.472 3.960 -0.001 0.000 0.672 17 G HA3 0.513 4.472 3.960 -0.001 0.000 0.672 17 G C -0.992 173.918 174.900 0.016 0.000 1.324 17 G CA 0.335 45.444 45.100 0.015 0.000 0.975 17 G HN 1.209 nan 8.290 nan 0.000 0.593 18 K N -0.215 120.198 120.400 0.021 0.000 2.281 18 K HA 0.763 5.082 4.320 -0.001 0.000 0.242 18 K C -0.145 176.475 176.600 0.033 0.000 0.971 18 K CA -0.621 55.679 56.287 0.022 0.000 0.834 18 K CB 1.721 34.235 32.500 0.023 0.000 1.181 18 K HN 0.586 nan 8.250 nan 0.000 0.435 19 T N 2.415 116.989 114.554 0.033 0.000 2.817 19 T HA 0.417 4.766 4.350 -0.001 0.000 0.293 19 T C 0.583 175.342 174.700 0.098 0.000 0.964 19 T CA -0.568 61.567 62.100 0.058 0.000 1.085 19 T CB 0.099 68.977 68.868 0.015 0.000 0.921 19 T HN 0.492 nan 8.240 nan 0.000 0.502 20 I N 0.288 120.928 120.570 0.115 0.000 2.412 20 I HA 0.597 4.766 4.170 -0.001 0.000 0.296 20 I C -0.291 175.908 176.117 0.137 0.000 0.987 20 I CA -0.687 60.675 61.300 0.104 0.000 1.180 20 I CB 1.600 39.633 38.000 0.056 0.000 1.340 20 I HN 0.340 nan 8.210 nan 0.000 0.455 21 T N 7.550 122.165 114.554 0.102 0.000 2.767 21 T HA 0.564 4.913 4.350 -0.001 0.000 0.288 21 T C -0.072 174.584 174.700 -0.072 0.000 0.963 21 T CA -0.382 61.711 62.100 -0.012 0.000 1.019 21 T CB 1.028 69.896 68.868 0.000 0.000 0.923 21 T HN 0.407 nan 8.240 nan 0.000 0.468 22 L N 2.754 123.894 121.223 -0.138 0.000 2.334 22 L HA 0.482 4.821 4.340 -0.001 0.000 0.276 22 L C 0.365 177.157 176.870 -0.131 0.000 1.014 22 L CA -1.025 53.752 54.840 -0.106 0.000 0.815 22 L CB 1.494 43.500 42.059 -0.088 0.000 1.268 22 L HN 0.447 nan 8.230 nan 0.000 0.428 23 E N 3.590 123.735 120.200 -0.091 0.000 2.046 23 E HA 0.378 4.727 4.350 -0.001 0.000 0.279 23 E C -0.542 176.014 176.600 -0.073 0.000 0.989 23 E CA -0.107 56.242 56.400 -0.085 0.000 0.798 23 E CB 1.885 31.549 29.700 -0.060 0.000 1.086 23 E HN 0.429 nan 8.360 nan 0.000 0.399 24 V N -0.026 119.838 119.914 -0.083 0.000 3.119 24 V HA 0.638 4.757 4.120 -0.001 0.000 0.311 24 V C -0.320 175.736 176.094 -0.063 0.000 1.259 24 V CA -0.948 61.310 62.300 -0.070 0.000 1.067 24 V CB 2.353 34.128 31.823 -0.080 0.000 1.123 24 V HN 0.445 nan 8.190 nan 0.000 0.463 25 E N 0.150 120.318 120.200 -0.053 0.000 2.343 25 E HA 0.444 4.793 4.350 -0.001 0.000 0.270 25 E C -2.440 174.132 176.600 -0.046 0.000 0.895 25 E CA -1.856 54.516 56.400 -0.047 0.000 0.767 25 E CB 2.631 32.310 29.700 -0.036 0.000 1.248 25 E HN 0.485 nan 8.360 nan 0.000 0.440 26 P HA -0.183 nan 4.420 nan 0.000 0.221 26 P C 1.084 178.364 177.300 -0.034 0.000 1.145 26 P CA 1.245 64.320 63.100 -0.042 0.000 0.795 26 P CB 0.159 31.838 31.700 -0.035 0.000 0.775 27 S N -2.702 112.980 115.700 -0.030 0.000 2.562 27 S HA 0.007 4.476 4.470 -0.001 0.000 0.221 27 S C 0.605 175.192 174.600 -0.022 0.000 0.975 27 S CA -0.075 58.109 58.200 -0.025 0.000 0.918 27 S CB -0.883 62.303 63.200 -0.022 0.000 0.772 27 S HN 0.028 nan 8.310 nan 0.000 0.531 28 D N 3.434 123.820 120.400 -0.024 0.000 2.399 28 D HA 0.295 4.935 4.640 -0.001 0.000 0.241 28 D C 0.765 177.060 176.300 -0.010 0.000 1.133 28 D CA 0.478 54.466 54.000 -0.020 0.000 0.890 28 D CB 1.059 41.842 40.800 -0.027 0.000 1.201 28 D HN 0.461 nan 8.370 nan 0.000 0.432 29 T N -1.060 113.492 114.554 -0.002 0.000 2.847 29 T HA 0.211 4.560 4.350 -0.001 0.000 0.279 29 T C 1.584 176.296 174.700 0.020 0.000 0.984 29 T CA -0.829 61.279 62.100 0.014 0.000 0.988 29 T CB 0.679 69.554 68.868 0.013 0.000 1.040 29 T HN 0.121 nan 8.240 nan 0.000 0.528 30 I N 0.295 120.893 120.570 0.046 0.000 2.315 30 I HA -0.058 4.111 4.170 -0.001 0.000 0.248 30 I C 2.541 178.669 176.117 0.018 0.000 1.117 30 I CA 1.290 62.612 61.300 0.037 0.000 1.404 30 I CB -1.371 36.669 38.000 0.068 0.000 1.071 30 I HN 0.839 nan 8.210 nan 0.000 0.419 31 E N 1.036 121.249 120.200 0.021 0.000 2.077 31 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 31 E C 1.927 178.530 176.600 0.004 0.000 0.989 31 E CA 1.327 57.734 56.400 0.012 0.000 0.800 31 E CB -0.055 29.653 29.700 0.013 0.000 0.746 31 E HN 0.583 nan 8.360 nan 0.000 0.452 32 N N -0.376 118.325 118.700 0.001 0.000 2.120 32 N HA -0.159 4.581 4.740 -0.001 0.000 0.188 32 N C 1.841 177.345 175.510 -0.011 0.000 1.024 32 N CA 1.048 54.094 53.050 -0.006 0.000 0.852 32 N CB 0.087 38.568 38.487 -0.009 0.000 1.003 32 N HN -0.035 nan 8.380 nan 0.000 0.424 33 V N 1.702 121.608 119.914 -0.013 0.000 2.343 33 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 33 V C 2.058 178.143 176.094 -0.014 0.000 1.051 33 V CA 1.605 63.892 62.300 -0.021 0.000 1.036 33 V CB -0.386 31.420 31.823 -0.029 0.000 0.654 33 V HN 0.276 nan 8.190 nan 0.000 0.451 34 K N 0.186 120.582 120.400 -0.007 0.000 2.097 34 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 34 K C 2.287 178.886 176.600 -0.002 0.000 1.049 34 K CA 1.421 57.707 56.287 -0.002 0.000 0.933 34 K CB -0.388 32.113 32.500 0.003 0.000 0.717 34 K HN 0.488 nan 8.250 nan 0.000 0.442 35 A N 1.903 124.721 122.820 -0.003 0.000 1.902 35 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 35 A C 1.852 179.432 177.584 -0.006 0.000 1.181 35 A CA 1.440 53.475 52.037 -0.004 0.000 0.623 35 A CB -0.233 18.765 19.000 -0.004 0.000 0.818 35 A HN 0.189 nan 8.150 nan 0.000 0.443 36 K N -0.492 119.902 120.400 -0.010 0.000 2.148 36 K HA -0.001 4.318 4.320 -0.001 0.000 0.204 36 K C 1.746 178.341 176.600 -0.009 0.000 1.050 36 K CA 1.306 57.585 56.287 -0.013 0.000 0.942 36 K CB -0.319 32.168 32.500 -0.021 0.000 0.724 36 K HN 0.539 nan 8.250 nan 0.000 0.446 37 I N 1.193 121.759 120.570 -0.007 0.000 2.252 37 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 37 I C 2.792 178.910 176.117 0.002 0.000 1.102 37 I CA 1.208 62.508 61.300 -0.001 0.000 1.385 37 I CB -0.228 37.774 38.000 0.002 0.000 1.064 37 I HN 0.260 nan 8.210 nan 0.000 0.414 38 Q N 0.878 120.679 119.800 0.001 0.000 2.124 38 Q HA -0.302 4.037 4.340 -0.001 0.000 0.202 38 Q C 1.765 177.766 176.000 0.001 0.000 0.977 38 Q CA 2.272 58.077 55.803 0.002 0.000 0.850 38 Q CB -0.057 28.682 28.738 0.002 0.000 0.901 38 Q HN 0.495 nan 8.270 nan 0.000 0.429 39 D N -0.280 120.119 120.400 -0.001 0.000 2.123 39 D HA -0.179 4.460 4.640 -0.001 0.000 0.196 39 D C 1.598 177.898 176.300 0.000 0.000 0.992 39 D CA 1.543 55.542 54.000 -0.001 0.000 0.833 39 D CB 0.214 41.011 40.800 -0.004 0.000 0.954 39 D HN 0.171 nan 8.370 nan 0.000 0.455 40 K N -0.771 119.630 120.400 0.001 0.000 2.128 40 K HA 0.041 4.360 4.320 -0.001 0.000 0.202 40 K C 1.479 178.083 176.600 0.007 0.000 1.050 40 K CA 0.742 57.032 56.287 0.004 0.000 0.966 40 K CB 0.315 32.818 32.500 0.004 0.000 0.759 40 K HN 0.103 nan 8.250 nan 0.000 0.454 41 E N -0.880 119.325 120.200 0.008 0.000 2.539 41 E HA 0.089 4.438 4.350 -0.001 0.000 0.215 41 E C 0.710 177.315 176.600 0.008 0.000 0.965 41 E CA 0.394 56.800 56.400 0.010 0.000 1.019 41 E CB 1.503 31.211 29.700 0.013 0.000 1.059 41 E HN 0.424 nan 8.360 nan 0.000 0.496 42 G N 2.219 111.022 108.800 0.006 0.000 2.148 42 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.254 42 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.254 42 G C 0.323 175.226 174.900 0.006 0.000 0.981 42 G CA 0.324 45.427 45.100 0.006 0.000 0.670 42 G HN 0.246 nan 8.290 nan 0.000 0.528 43 I N 2.014 122.588 120.570 0.007 0.000 2.416 43 I HA 0.291 4.460 4.170 -0.001 0.000 0.288 43 I C -1.838 174.283 176.117 0.007 0.000 1.051 43 I CA -2.308 58.997 61.300 0.008 0.000 1.375 43 I CB 1.158 39.164 38.000 0.010 0.000 1.407 43 I HN -0.133 nan 8.210 nan 0.000 0.516 44 P HA 0.131 nan 4.420 nan 0.000 0.271 44 P C -2.120 175.184 177.300 0.007 0.000 1.216 44 P CA -1.366 61.737 63.100 0.006 0.000 0.771 44 P CB 0.208 31.912 31.700 0.005 0.000 0.864 45 P HA -0.229 nan 4.420 nan 0.000 0.217 45 P C 0.955 178.260 177.300 0.008 0.000 1.151 45 P CA 1.537 64.641 63.100 0.007 0.000 0.849 45 P CB -0.054 31.650 31.700 0.006 0.000 0.787 46 D N -1.064 119.341 120.400 0.008 0.000 2.158 46 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 46 D C 1.876 178.181 176.300 0.008 0.000 0.995 46 D CA 1.276 55.281 54.000 0.008 0.000 0.846 46 D CB -0.429 40.375 40.800 0.007 0.000 0.941 46 D HN 0.176 nan 8.370 nan 0.000 0.456 47 Q N -0.313 119.492 119.800 0.008 0.000 2.424 47 Q HA 0.138 4.477 4.340 -0.001 0.000 0.204 47 Q C 0.114 176.121 176.000 0.010 0.000 0.933 47 Q CA 0.301 56.109 55.803 0.009 0.000 0.929 47 Q CB 0.338 29.081 28.738 0.008 0.000 1.037 47 Q HN 0.373 nan 8.270 nan 0.000 0.511 48 Q N 0.688 120.494 119.800 0.011 0.000 2.267 48 Q HA 0.350 4.689 4.340 -0.001 0.000 0.255 48 Q C -0.510 175.497 176.000 0.012 0.000 0.923 48 Q CA -0.164 55.646 55.803 0.012 0.000 0.925 48 Q CB 1.033 29.777 28.738 0.011 0.000 1.195 48 Q HN -0.125 nan 8.270 nan 0.000 0.417 49 R N 2.557 123.066 120.500 0.015 0.000 2.532 49 R HA 0.484 4.823 4.340 -0.001 0.000 0.297 49 R C -1.051 175.259 176.300 0.018 0.000 0.984 49 R CA -0.556 55.552 56.100 0.013 0.000 0.884 49 R CB 1.207 31.515 30.300 0.013 0.000 1.182 49 R HN 0.597 nan 8.270 nan 0.000 0.442 50 L N 4.354 125.580 121.223 0.006 0.000 2.322 50 L HA 0.624 4.963 4.340 -0.001 0.000 0.279 50 L C 0.034 176.906 176.870 0.004 0.000 1.036 50 L CA -0.718 54.127 54.840 0.008 0.000 0.807 50 L CB 1.332 43.380 42.059 -0.018 0.000 1.226 50 L HN 0.423 nan 8.230 nan 0.000 0.433 51 I N 2.510 123.113 120.570 0.055 0.000 2.498 51 I HA 0.412 4.581 4.170 -0.001 0.000 0.290 51 I C -1.188 175.025 176.117 0.160 0.000 1.032 51 I CA -0.436 60.910 61.300 0.076 0.000 1.073 51 I CB 2.191 40.252 38.000 0.102 0.000 1.251 51 I HN 0.333 nan 8.210 nan 0.000 0.426 52 F N 5.315 125.218 119.950 -0.079 0.000 2.569 52 F HA 0.660 5.186 4.527 -0.002 0.000 0.312 52 F C 0.569 176.352 175.800 -0.028 0.000 1.109 52 F CA -0.470 57.493 58.000 -0.061 0.000 0.919 52 F CB 1.985 40.915 39.000 -0.117 0.000 1.211 52 F HN 0.669 nan 8.300 nan 0.000 0.446 53 A N 3.572 125.968 122.820 -0.707 0.000 2.783 53 A HA 0.120 4.439 4.320 -0.001 0.000 0.292 53 A C 1.667 179.145 177.584 -0.178 0.000 1.495 53 A CA 1.597 53.346 52.037 -0.479 0.000 0.787 53 A CB -2.223 16.489 19.000 -0.479 0.000 1.017 53 A HN 2.736 nan 8.150 nan 0.000 0.516 54 G N -2.130 106.609 108.800 -0.101 0.000 2.184 54 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.264 54 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.264 54 G C 0.077 174.963 174.900 -0.022 0.000 0.975 54 G CA 1.234 46.308 45.100 -0.044 0.000 0.642 54 G HN 1.256 nan 8.290 nan 0.000 0.536 55 K N 0.336 120.723 120.400 -0.020 0.000 2.182 55 K HA 0.481 4.800 4.320 -0.001 0.000 0.262 55 K C 0.227 176.811 176.600 -0.028 0.000 0.957 55 K CA -0.664 55.619 56.287 -0.007 0.000 0.842 55 K CB 1.688 34.199 32.500 0.019 0.000 1.099 55 K HN 0.257 nan 8.250 nan 0.000 0.438 56 Q N 3.596 123.386 119.800 -0.017 0.000 2.297 56 Q HA 0.112 4.451 4.340 -0.001 0.000 0.267 56 Q C -0.891 175.065 176.000 -0.074 0.000 1.006 56 Q CA -0.198 55.588 55.803 -0.028 0.000 0.896 56 Q CB 0.471 29.209 28.738 0.000 0.000 1.186 56 Q HN 0.473 nan 8.270 nan 0.000 0.392 57 L N 4.319 125.453 121.223 -0.148 0.000 2.326 57 L HA 0.280 4.620 4.340 -0.001 0.000 0.278 57 L C 0.448 177.315 176.870 -0.006 0.000 1.092 57 L CA -0.417 54.266 54.840 -0.263 0.000 0.810 57 L CB 0.861 42.683 42.059 -0.395 0.000 1.153 57 L HN 0.715 nan 8.230 nan 0.000 0.439 58 E N 1.296 121.595 120.200 0.164 0.000 2.283 58 E HA 0.155 4.504 4.350 -0.001 0.000 0.271 58 E C -0.616 176.068 176.600 0.140 0.000 1.031 58 E CA -0.839 55.647 56.400 0.144 0.000 0.868 58 E CB 1.553 31.341 29.700 0.147 0.000 1.094 58 E HN 0.466 nan 8.360 nan 0.000 0.401 59 D N 2.711 123.160 120.400 0.082 0.000 2.117 59 D HA -0.093 4.546 4.640 -0.001 0.000 0.198 59 D C 1.807 178.143 176.300 0.059 0.000 0.982 59 D CA 1.667 55.703 54.000 0.060 0.000 0.828 59 D CB -0.394 40.428 40.800 0.038 0.000 0.967 59 D HN 0.770 nan 8.370 nan 0.000 0.464 60 G N 0.454 109.285 108.800 0.052 0.000 2.534 60 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.217 60 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.217 60 G C 0.957 175.871 174.900 0.024 0.000 1.128 60 G CA 0.039 45.158 45.100 0.031 0.000 0.784 60 G HN 0.038 nan 8.290 nan 0.000 0.542 61 R N 0.704 121.232 120.500 0.047 0.000 2.500 61 R HA 0.351 4.690 4.340 -0.001 0.000 0.275 61 R C 0.541 176.855 176.300 0.023 0.000 1.051 61 R CA -0.167 55.929 56.100 -0.007 0.000 1.088 61 R CB 0.593 30.836 30.300 -0.095 0.000 1.063 61 R HN 0.222 nan 8.270 nan 0.000 0.511 62 T N -1.757 112.775 114.554 -0.036 0.000 2.899 62 T HA 0.242 4.591 4.350 -0.001 0.000 0.284 62 T C 1.827 176.541 174.700 0.024 0.000 1.004 62 T CA -0.736 61.358 62.100 -0.010 0.000 1.043 62 T CB 0.682 69.529 68.868 -0.034 0.000 1.013 62 T HN 0.452 nan 8.240 nan 0.000 0.518 63 L N 1.570 122.808 121.223 0.025 0.000 2.046 63 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 63 L C 3.194 180.061 176.870 -0.006 0.000 1.077 63 L CA 1.727 56.578 54.840 0.017 0.000 0.747 63 L CB -0.809 41.218 42.059 -0.053 0.000 0.896 63 L HN 0.967 nan 8.230 nan 0.000 0.432 64 S N -1.145 114.538 115.700 -0.028 0.000 2.399 64 S HA -0.249 4.220 4.470 -0.001 0.000 0.231 64 S C 1.578 176.156 174.600 -0.037 0.000 1.022 64 S CA 1.529 59.711 58.200 -0.029 0.000 0.983 64 S CB -0.476 62.705 63.200 -0.031 0.000 0.803 64 S HN 0.387 nan 8.310 nan 0.000 0.480 65 D N 0.430 120.778 120.400 -0.087 0.000 2.144 65 D HA -0.079 4.560 4.640 -0.001 0.000 0.199 65 D C 0.879 177.054 176.300 -0.208 0.000 0.984 65 D CA 1.012 54.900 54.000 -0.186 0.000 0.834 65 D CB -0.234 40.378 40.800 -0.313 0.000 0.955 65 D HN 0.578 nan 8.370 nan 0.000 0.465 66 Y N 0.156 120.460 120.300 0.007 0.000 2.461 66 Y HA 0.213 4.763 4.550 0.000 0.000 0.277 66 Y C 0.244 176.202 175.900 0.097 0.000 1.182 66 Y CA 0.071 58.208 58.100 0.061 0.000 1.276 66 Y CB -0.819 37.670 38.460 0.048 0.000 1.087 66 Y HN -0.064 nan 8.280 nan 0.000 0.519 67 N N -0.065 118.722 118.700 0.145 0.000 2.735 67 N HA -0.226 4.513 4.740 -0.001 0.000 0.248 67 N C -0.932 174.624 175.510 0.077 0.000 1.083 67 N CA 0.304 53.430 53.050 0.127 0.000 0.703 67 N CB -1.575 37.021 38.487 0.182 0.000 1.005 67 N HN 0.278 nan 8.380 nan 0.000 0.550 68 I N 1.090 121.583 120.570 -0.129 0.000 2.363 68 I HA 0.055 4.225 4.170 -0.001 0.000 0.292 68 I C 0.784 176.798 176.117 -0.173 0.000 1.075 68 I CA -0.060 60.996 61.300 -0.406 0.000 1.333 68 I CB 0.458 38.107 38.000 -0.585 0.000 1.415 68 I HN 0.136 nan 8.210 nan 0.000 0.502 69 Q N 6.015 125.763 119.800 -0.087 0.000 2.293 69 Q HA 0.458 4.797 4.340 -0.001 0.000 0.216 69 Q C -0.272 175.704 176.000 -0.041 0.000 1.003 69 Q CA -0.976 54.809 55.803 -0.030 0.000 0.995 69 Q CB 0.949 29.705 28.738 0.029 0.000 1.172 69 Q HN 0.416 nan 8.270 nan 0.000 0.518 70 K N 1.307 121.692 120.400 -0.025 0.000 2.436 70 K HA 0.004 4.323 4.320 -0.001 0.000 0.275 70 K C -0.228 176.374 176.600 0.003 0.000 0.999 70 K CA 0.233 56.498 56.287 -0.036 0.000 0.980 70 K CB 0.200 32.687 32.500 -0.023 0.000 0.919 70 K HN 0.502 nan 8.250 nan 0.000 0.484 71 E N -0.322 119.861 120.200 -0.029 0.000 2.971 71 E HA -0.175 4.174 4.350 -0.001 0.000 0.278 71 E C -0.868 175.861 176.600 0.215 0.000 1.009 71 E CA 0.848 57.320 56.400 0.120 0.000 0.862 71 E CB -1.234 28.609 29.700 0.238 0.000 1.436 71 E HN 0.517 nan 8.360 nan 0.000 0.434 72 S N 0.106 115.863 115.700 0.095 0.000 2.576 72 S HA 0.370 4.839 4.470 -0.001 0.000 0.276 72 S C 0.296 175.005 174.600 0.182 0.000 1.339 72 S CA -0.166 58.123 58.200 0.148 0.000 1.039 72 S CB 1.233 64.435 63.200 0.002 0.000 0.902 72 S HN 0.162 nan 8.310 nan 0.000 0.516 73 T N 3.787 118.479 114.554 0.230 0.000 2.770 73 T HA 0.472 4.822 4.350 -0.001 0.000 0.283 73 T C -0.312 174.427 174.700 0.065 0.000 0.988 73 T CA -0.489 61.689 62.100 0.130 0.000 0.957 73 T CB 0.249 69.134 68.868 0.027 0.000 0.930 73 T HN 0.333 nan 8.240 nan 0.000 0.443 74 L N 3.246 124.462 121.223 -0.012 0.000 2.334 74 L HA 0.544 4.883 4.340 -0.001 0.000 0.275 74 L C -0.074 176.704 176.870 -0.153 0.000 1.036 74 L CA -1.069 53.759 54.840 -0.019 0.000 0.807 74 L CB 1.002 43.054 42.059 -0.011 0.000 1.231 74 L HN 0.670 nan 8.230 nan 0.000 0.438 75 H N 1.818 120.940 119.070 0.086 0.000 2.467 75 H HA 0.444 5.000 4.556 -0.000 0.000 0.326 75 H C -0.768 174.579 175.328 0.032 0.000 1.094 75 H CA -0.587 55.491 56.048 0.050 0.000 1.253 75 H CB 1.998 31.780 29.762 0.033 0.000 1.439 75 H HN 0.262 nan 8.280 nan 0.000 0.479 76 L N 5.264 126.575 121.223 0.146 0.000 2.307 76 L HA 0.519 4.858 4.340 -0.001 0.000 0.284 76 L C -0.794 176.118 176.870 0.070 0.000 1.023 76 L CA -0.639 54.250 54.840 0.082 0.000 0.810 76 L CB 0.957 43.050 42.059 0.056 0.000 1.231 76 L HN 0.548 nan 8.230 nan 0.000 0.423 77 V N 2.655 122.597 119.914 0.047 0.000 3.102 77 V HA 0.611 4.731 4.120 -0.001 0.000 0.312 77 V C -0.469 175.637 176.094 0.020 0.000 1.135 77 V CA -1.103 61.215 62.300 0.029 0.000 1.022 77 V CB 1.858 33.692 31.823 0.019 0.000 1.056 77 V HN 0.667 nan 8.190 nan 0.000 0.436 78 L N 2.183 123.415 121.223 0.014 0.000 2.350 78 L HA 0.622 4.961 4.340 -0.001 0.000 0.275 78 L C 0.308 177.183 176.870 0.009 0.000 1.099 78 L CA -0.360 54.487 54.840 0.011 0.000 0.808 78 L CB 1.239 43.303 42.059 0.009 0.000 1.149 78 L HN 0.758 nan 8.230 nan 0.000 0.442 79 R N 3.960 124.465 120.500 0.008 0.000 2.435 79 R HA 0.468 4.807 4.340 -0.001 0.000 0.308 79 R C -1.154 175.150 176.300 0.006 0.000 0.975 79 R CA -0.661 55.444 56.100 0.007 0.000 0.867 79 R CB 1.036 31.341 30.300 0.008 0.000 1.171 79 R HN 0.589 nan 8.270 nan 0.000 0.470 80 L N 4.402 125.628 121.223 0.005 0.000 2.397 80 L HA 0.294 4.633 4.340 -0.001 0.000 0.271 80 L C 1.596 178.469 176.870 0.005 0.000 1.148 80 L CA 0.087 54.930 54.840 0.005 0.000 0.825 80 L CB 1.144 43.205 42.059 0.004 0.000 1.117 80 L HN 0.663 nan 8.230 nan 0.000 0.456 81 R N 1.486 121.989 120.500 0.005 0.000 2.310 81 R HA 0.088 4.427 4.340 -0.001 0.000 0.199 81 R C 1.563 177.865 176.300 0.004 0.000 0.891 81 R CA 0.783 56.886 56.100 0.005 0.000 1.060 81 R CB 0.243 30.546 30.300 0.005 0.000 1.188 81 R HN 0.859 nan 8.270 nan 0.000 0.607 82 G N 0.378 109.180 108.800 0.004 0.000 2.492 82 G HA2 0.280 4.240 3.960 -0.001 0.000 0.214 82 G HA3 0.280 4.240 3.960 -0.001 0.000 0.214 82 G C 0.582 175.484 174.900 0.003 0.000 1.147 82 G CA 0.472 45.574 45.100 0.003 0.000 0.809 82 G HN 0.649 nan 8.290 nan 0.000 0.533 83 G N 0.000 108.802 108.800 0.003 0.000 5.446 83 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 83 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 83 G CA 0.000 45.101 45.100 0.002 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925