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 3fza_1_A DATA FIRST_RESID 5 DATA SEQUENCE GSRLEDAVKK TVAENPVVVY SKTWCSYSSE VKSLFKRLNV DPLVVELDEL DATA SEQUENCE GAQGPQIQKV LERLTGQHTV PNVFIGGKHI GGCTDTVKLY RKGELEPLLS DATA SEQUENCE EANAKK 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 5 G C 0.000 174.892 174.900 -0.013 0.000 0.946 5 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 6 S N 0.965 116.659 115.700 -0.010 0.000 2.406 6 S HA 0.063 4.534 4.470 0.002 0.000 0.228 6 S C 2.142 176.735 174.600 -0.012 0.000 1.020 6 S CA 1.361 59.554 58.200 -0.011 0.000 0.965 6 S CB -0.191 63.005 63.200 -0.008 0.000 0.798 6 S HN 0.379 nan 8.310 nan 0.000 0.488 7 R N 0.143 120.636 120.500 -0.010 0.000 2.092 7 R HA 0.145 4.487 4.340 0.002 0.000 0.231 7 R C 2.292 178.584 176.300 -0.013 0.000 1.119 7 R CA 1.173 57.267 56.100 -0.010 0.000 0.970 7 R CB -0.582 29.714 30.300 -0.007 0.000 0.864 7 R HN 0.347 nan 8.270 nan 0.000 0.440 8 L N 1.436 122.651 121.223 -0.015 0.000 2.027 8 L HA -0.153 4.188 4.340 0.002 0.000 0.206 8 L C 2.265 179.117 176.870 -0.030 0.000 1.074 8 L CA 1.808 56.637 54.840 -0.019 0.000 0.745 8 L CB -0.450 41.598 42.059 -0.019 0.000 0.898 8 L HN 0.155 nan 8.230 nan 0.000 0.433 9 E N -0.814 119.367 120.200 -0.031 0.000 2.085 9 E HA -0.320 4.032 4.350 0.002 0.000 0.194 9 E C 1.850 178.430 176.600 -0.034 0.000 0.994 9 E CA 1.661 58.039 56.400 -0.037 0.000 0.801 9 E CB -0.159 29.524 29.700 -0.028 0.000 0.743 9 E HN 0.625 nan 8.360 nan 0.000 0.453 10 D N -0.355 120.030 120.400 -0.024 0.000 2.144 10 D HA -0.132 4.510 4.640 0.002 0.000 0.199 10 D C 1.813 178.098 176.300 -0.025 0.000 0.984 10 D CA 1.585 55.572 54.000 -0.022 0.000 0.834 10 D CB -0.144 40.647 40.800 -0.015 0.000 0.955 10 D HN 0.295 nan 8.370 nan 0.000 0.465 11 A N -0.248 122.559 122.820 -0.023 0.000 1.902 11 A HA -0.096 4.225 4.320 0.002 0.000 0.217 11 A C 2.485 180.055 177.584 -0.023 0.000 1.181 11 A CA 1.474 53.501 52.037 -0.018 0.000 0.623 11 A CB -0.775 18.219 19.000 -0.010 0.000 0.818 11 A HN 0.216 nan 8.150 nan 0.000 0.443 12 V N 0.472 120.364 119.914 -0.038 0.000 2.295 12 V HA -0.235 3.886 4.120 0.002 0.000 0.246 12 V C 2.542 178.575 176.094 -0.101 0.000 1.049 12 V CA 2.119 64.384 62.300 -0.058 0.000 1.024 12 V CB -0.574 31.170 31.823 -0.132 0.000 0.648 12 V HN 0.429 nan 8.190 nan 0.000 0.447 13 K N 0.428 120.777 120.400 -0.085 0.000 2.063 13 K HA -0.190 4.131 4.320 0.002 0.000 0.208 13 K C 2.131 178.692 176.600 -0.067 0.000 1.048 13 K CA 1.484 57.724 56.287 -0.077 0.000 0.928 13 K CB -0.427 32.050 32.500 -0.037 0.000 0.713 13 K HN 0.447 nan 8.250 nan 0.000 0.442 14 K N 0.214 120.586 120.400 -0.048 0.000 2.063 14 K HA -0.098 4.224 4.320 0.002 0.000 0.208 14 K C 2.247 178.815 176.600 -0.053 0.000 1.048 14 K CA 1.745 58.008 56.287 -0.040 0.000 0.928 14 K CB -0.212 32.271 32.500 -0.029 0.000 0.713 14 K HN 0.126 nan 8.250 nan 0.000 0.442 15 T N 1.014 115.532 114.554 -0.059 0.000 2.684 15 T HA -0.134 4.217 4.350 0.002 0.000 0.267 15 T C 2.009 176.641 174.700 -0.114 0.000 1.036 15 T CA 1.731 63.787 62.100 -0.073 0.000 1.148 15 T CB -0.294 68.551 68.868 -0.038 0.000 0.863 15 T HN 0.233 nan 8.240 nan 0.000 0.436 16 V N 0.417 120.232 119.914 -0.165 0.000 2.667 16 V HA 0.177 4.298 4.120 0.002 0.000 0.252 16 V C 2.547 178.594 176.094 -0.077 0.000 1.065 16 V CA 1.225 63.408 62.300 -0.195 0.000 1.083 16 V CB -1.335 30.204 31.823 -0.473 0.000 0.692 16 V HN 0.414 nan 8.190 nan 0.000 0.468 17 A N 0.480 123.264 122.820 -0.060 0.000 1.968 17 A HA -0.092 4.229 4.320 0.002 0.000 0.217 17 A C 2.107 179.673 177.584 -0.030 0.000 1.169 17 A CA 1.604 53.625 52.037 -0.027 0.000 0.638 17 A CB -0.491 18.497 19.000 -0.020 0.000 0.812 17 A HN 0.648 nan 8.150 nan 0.000 0.446 18 E N -0.032 120.142 120.200 -0.043 0.000 2.358 18 E HA 0.006 4.357 4.350 0.002 0.000 0.195 18 E C -0.333 176.237 176.600 -0.049 0.000 1.010 18 E CA 0.196 56.571 56.400 -0.042 0.000 0.856 18 E CB 0.094 29.767 29.700 -0.045 0.000 0.795 18 E HN 0.499 nan 8.360 nan 0.000 0.504 19 N N 0.137 118.801 118.700 -0.061 0.000 2.296 19 N HA 0.133 4.875 4.740 0.002 0.000 0.294 19 N C -2.261 173.211 175.510 -0.064 0.000 1.033 19 N CA -1.354 51.652 53.050 -0.073 0.000 0.839 19 N CB 1.955 40.379 38.487 -0.104 0.000 1.395 19 N HN -0.219 nan 8.380 nan 0.000 0.479 20 P HA -0.103 nan 4.420 nan 0.000 0.215 20 P C 0.039 177.292 177.300 -0.078 0.000 1.157 20 P CA 1.160 64.227 63.100 -0.055 0.000 0.874 20 P CB 0.474 32.138 31.700 -0.060 0.000 0.790 21 V N -0.652 119.174 119.914 -0.148 0.000 2.588 21 V HA 0.311 4.432 4.120 0.002 0.000 0.304 21 V C -0.356 175.608 176.094 -0.215 0.000 1.042 21 V CA -0.739 61.425 62.300 -0.226 0.000 0.877 21 V CB 2.649 34.174 31.823 -0.496 0.000 0.996 21 V HN -0.349 nan 8.190 nan 0.000 0.425 22 V N 4.937 124.773 119.914 -0.130 0.000 2.588 22 V HA 0.561 4.682 4.120 0.002 0.000 0.304 22 V C -0.519 175.513 176.094 -0.103 0.000 1.042 22 V CA -0.644 61.548 62.300 -0.179 0.000 0.877 22 V CB 2.215 33.895 31.823 -0.238 0.000 0.996 22 V HN 0.597 nan 8.190 nan 0.000 0.425 23 V N 5.063 124.861 119.914 -0.193 0.000 2.349 23 V HA 0.400 4.522 4.120 0.002 0.000 0.284 23 V C -0.977 175.021 176.094 -0.159 0.000 1.014 23 V CA -0.749 61.515 62.300 -0.059 0.000 0.826 23 V CB 1.149 32.978 31.823 0.010 0.000 1.009 23 V HN 0.739 nan 8.190 nan 0.000 0.431 24 Y N 2.976 123.337 120.300 0.102 0.000 2.393 24 Y HA 0.503 5.057 4.550 0.005 0.000 0.338 24 Y C 0.871 176.785 175.900 0.022 0.000 1.029 24 Y CA 0.606 58.743 58.100 0.062 0.000 1.239 24 Y CB 1.446 39.965 38.460 0.099 0.000 1.170 24 Y HN 0.631 nan 8.280 nan 0.000 0.515 25 S N 3.344 119.098 115.700 0.090 0.000 2.667 25 S HA 0.719 5.191 4.470 0.002 0.000 0.292 25 S C -1.264 173.278 174.600 -0.097 0.000 1.126 25 S CA -0.964 57.224 58.200 -0.019 0.000 0.881 25 S CB 1.242 64.418 63.200 -0.041 0.000 1.132 25 S HN 0.604 nan 8.310 nan 0.000 0.492 26 K N 0.971 121.213 120.400 -0.264 0.000 2.371 26 K HA 0.326 4.647 4.320 0.002 0.000 0.251 26 K C 0.965 177.295 176.600 -0.449 0.000 0.934 26 K CA -0.441 55.583 56.287 -0.438 0.000 0.798 26 K CB 1.656 33.646 32.500 -0.850 0.000 1.204 26 K HN 0.807 nan 8.250 nan 0.000 0.427 27 T N -1.219 113.182 114.554 -0.255 0.000 2.759 27 T HA -0.147 4.205 4.350 0.002 0.000 0.269 27 T C 1.437 176.113 174.700 -0.040 0.000 1.042 27 T CA 0.993 63.041 62.100 -0.087 0.000 1.140 27 T CB -0.247 68.641 68.868 0.033 0.000 0.864 27 T HN 0.848 nan 8.240 nan 0.000 0.455 28 W N 0.573 121.894 121.300 0.035 0.000 3.139 28 W HA 0.397 5.059 4.660 0.002 0.000 0.260 28 W C 0.638 177.176 176.519 0.032 0.000 1.312 28 W CA -1.013 56.349 57.345 0.028 0.000 1.606 28 W CB -1.110 28.368 29.460 0.029 0.000 1.118 28 W HN 0.245 nan 8.180 nan 0.000 0.675 29 C N 4.859 123.965 119.300 -0.323 0.000 2.464 29 C HA 0.277 4.739 4.460 0.002 0.000 0.370 29 C C 2.261 177.224 174.990 -0.046 0.000 1.267 29 C CA 0.573 59.448 59.018 -0.240 0.000 1.781 29 C CB 0.085 27.486 27.740 -0.564 0.000 2.431 29 C HN 0.409 nan 8.230 nan 0.000 0.556 30 S N 4.594 120.302 115.700 0.013 0.000 2.370 30 S HA -0.209 4.262 4.470 0.002 0.000 0.226 30 S C 1.390 175.896 174.600 -0.157 0.000 1.033 30 S CA 1.485 59.623 58.200 -0.104 0.000 1.011 30 S CB -0.692 62.391 63.200 -0.196 0.000 0.852 30 S HN 0.889 nan 8.310 nan 0.000 0.457 31 Y N 1.864 122.156 120.300 -0.013 0.000 2.224 31 Y HA -0.029 4.524 4.550 0.004 0.000 0.289 31 Y C 3.268 179.141 175.900 -0.045 0.000 1.146 31 Y CA 0.953 59.036 58.100 -0.028 0.000 1.182 31 Y CB -0.887 37.558 38.460 -0.025 0.000 0.983 31 Y HN 0.387 nan 8.280 nan 0.000 0.524 32 S N -1.003 114.742 115.700 0.076 0.000 2.371 32 S HA -0.164 4.307 4.470 0.002 0.000 0.224 32 S C 2.325 176.927 174.600 0.003 0.000 1.029 32 S CA 1.408 59.619 58.200 0.018 0.000 0.978 32 S CB -0.439 62.729 63.200 -0.052 0.000 0.833 32 S HN 0.426 nan 8.310 nan 0.000 0.466 33 S N 1.149 116.837 115.700 -0.021 0.000 2.382 33 S HA -0.099 4.373 4.470 0.002 0.000 0.228 33 S C 1.727 176.313 174.600 -0.024 0.000 1.027 33 S CA 1.309 59.497 58.200 -0.021 0.000 0.991 33 S CB -0.356 62.828 63.200 -0.027 0.000 0.823 33 S HN 0.596 nan 8.310 nan 0.000 0.469 34 E N 0.227 120.407 120.200 -0.034 0.000 2.072 34 E HA -0.069 4.282 4.350 0.002 0.000 0.191 34 E C 2.116 178.677 176.600 -0.065 0.000 0.985 34 E CA 0.900 57.271 56.400 -0.048 0.000 0.801 34 E CB -0.197 29.471 29.700 -0.053 0.000 0.750 34 E HN 0.226 nan 8.360 nan 0.000 0.452 35 V N 1.134 121.023 119.914 -0.043 0.000 2.427 35 V HA -0.245 3.876 4.120 0.002 0.000 0.248 35 V C 1.807 177.864 176.094 -0.062 0.000 1.051 35 V CA 1.726 63.958 62.300 -0.113 0.000 1.048 35 V CB -0.146 31.656 31.823 -0.035 0.000 0.666 35 V HN 0.167 nan 8.190 nan 0.000 0.456 36 K N 0.531 120.966 120.400 0.058 0.000 2.063 36 K HA -0.165 4.156 4.320 0.002 0.000 0.208 36 K C 2.333 178.966 176.600 0.056 0.000 1.048 36 K CA 1.812 58.171 56.287 0.121 0.000 0.928 36 K CB -0.363 32.173 32.500 0.061 0.000 0.713 36 K HN 0.679 nan 8.250 nan 0.000 0.442 37 S N 1.159 116.849 115.700 -0.017 0.000 2.402 37 S HA -0.123 4.348 4.470 0.002 0.000 0.229 37 S C 2.014 176.557 174.600 -0.095 0.000 1.021 37 S CA 0.773 58.949 58.200 -0.041 0.000 0.974 37 S CB -0.327 62.846 63.200 -0.045 0.000 0.800 37 S HN 0.218 nan 8.310 nan 0.000 0.484 38 L N 0.700 121.806 121.223 -0.195 0.000 2.012 38 L HA 0.082 4.423 4.340 0.002 0.000 0.210 38 L C 2.072 178.751 176.870 -0.317 0.000 1.073 38 L CA 1.813 56.445 54.840 -0.347 0.000 0.748 38 L CB -1.122 40.609 42.059 -0.548 0.000 0.891 38 L HN 0.266 nan 8.230 nan 0.000 0.431 39 F N 0.354 120.236 119.950 -0.113 0.000 2.134 39 F HA -0.192 4.335 4.527 0.001 0.000 0.299 39 F C 2.592 178.346 175.800 -0.076 0.000 1.097 39 F CA 1.787 59.731 58.000 -0.093 0.000 1.264 39 F CB -0.918 38.041 39.000 -0.068 0.000 1.001 39 F HN 0.136 nan 8.300 nan 0.000 0.479 40 K N 0.539 121.006 120.400 0.112 0.000 2.044 40 K HA -0.215 4.106 4.320 0.002 0.000 0.210 40 K C 2.262 178.869 176.600 0.011 0.000 1.049 40 K CA 1.671 57.986 56.287 0.046 0.000 0.927 40 K CB -0.132 32.381 32.500 0.022 0.000 0.713 40 K HN 0.164 nan 8.250 nan 0.000 0.443 41 R N 0.207 120.690 120.500 -0.028 0.000 2.120 41 R HA -0.074 4.267 4.340 0.002 0.000 0.234 41 R C 1.929 178.207 176.300 -0.037 0.000 1.123 41 R CA 1.045 57.118 56.100 -0.046 0.000 0.975 41 R CB -0.180 30.069 30.300 -0.085 0.000 0.866 41 R HN 0.265 nan 8.270 nan 0.000 0.446 42 L N 0.921 122.120 121.223 -0.039 0.000 2.627 42 L HA 0.088 4.429 4.340 0.002 0.000 0.232 42 L C 0.131 177.024 176.870 0.039 0.000 1.150 42 L CA -0.267 54.572 54.840 -0.002 0.000 0.917 42 L CB -0.455 41.596 42.059 -0.014 0.000 1.104 42 L HN 0.213 nan 8.230 nan 0.000 0.445 43 N N 0.662 119.382 118.700 0.033 0.000 2.738 43 N HA -0.174 4.568 4.740 0.002 0.000 0.249 43 N C -1.095 174.434 175.510 0.033 0.000 1.047 43 N CA 0.346 53.413 53.050 0.029 0.000 0.707 43 N CB -0.950 37.549 38.487 0.020 0.000 0.937 43 N HN 0.071 nan 8.380 nan 0.000 0.545 44 V N 0.613 120.559 119.914 0.053 0.000 2.604 44 V HA 0.385 4.506 4.120 0.002 0.000 0.305 44 V C -0.090 175.998 176.094 -0.011 0.000 1.043 44 V CA -0.828 61.484 62.300 0.020 0.000 0.888 44 V CB 1.950 33.803 31.823 0.049 0.000 0.995 44 V HN 0.226 nan 8.190 nan 0.000 0.429 45 D N 5.714 126.080 120.400 -0.058 0.000 2.477 45 D HA 0.444 5.085 4.640 0.002 0.000 0.239 45 D C -2.200 174.021 176.300 -0.132 0.000 1.102 45 D CA -1.503 52.456 54.000 -0.069 0.000 0.901 45 D CB 1.352 42.124 40.800 -0.047 0.000 1.026 45 D HN 0.312 nan 8.370 nan 0.000 0.515 46 P HA 0.174 nan 4.420 nan 0.000 0.274 46 P C -0.267 176.922 177.300 -0.185 0.000 1.237 46 P CA -0.811 62.124 63.100 -0.274 0.000 0.793 46 P CB 0.954 32.399 31.700 -0.424 0.000 0.977 47 L N 2.288 123.397 121.223 -0.190 0.000 2.433 47 L HA 0.140 4.481 4.340 0.002 0.000 0.275 47 L C -0.592 176.156 176.870 -0.203 0.000 1.128 47 L CA 0.062 54.798 54.840 -0.174 0.000 0.875 47 L CB 0.070 42.022 42.059 -0.179 0.000 1.171 47 L HN 0.042 nan 8.230 nan 0.000 0.463 48 V N 6.315 126.135 119.914 -0.157 0.000 2.398 48 V HA 0.387 4.509 4.120 0.002 0.000 0.286 48 V C -0.247 175.759 176.094 -0.147 0.000 1.026 48 V CA -0.668 61.542 62.300 -0.149 0.000 0.868 48 V CB 1.667 33.439 31.823 -0.085 0.000 0.982 48 V HN 0.477 nan 8.190 nan 0.000 0.443 49 V N 4.829 124.627 119.914 -0.194 0.000 2.334 49 V HA 0.382 4.503 4.120 0.002 0.000 0.281 49 V C 0.036 176.120 176.094 -0.015 0.000 1.016 49 V CA -0.671 61.564 62.300 -0.109 0.000 0.832 49 V CB 1.506 33.241 31.823 -0.148 0.000 0.999 49 V HN 0.800 nan 8.190 nan 0.000 0.439 50 E N 5.304 125.503 120.200 -0.001 0.000 1.963 50 E HA 0.246 4.597 4.350 0.002 0.000 0.274 50 E C 0.958 177.582 176.600 0.039 0.000 1.061 50 E CA -0.220 56.183 56.400 0.006 0.000 0.847 50 E CB 1.451 31.149 29.700 -0.004 0.000 1.083 50 E HN 0.577 nan 8.360 nan 0.000 0.402 51 L N 1.812 123.071 121.223 0.060 0.000 2.129 51 L HA -0.241 4.101 4.340 0.002 0.000 0.212 51 L C 1.858 178.775 176.870 0.078 0.000 1.087 51 L CA 1.405 56.292 54.840 0.079 0.000 0.757 51 L CB -0.319 41.791 42.059 0.086 0.000 0.896 51 L HN 0.411 nan 8.230 nan 0.000 0.434 52 D N -0.499 119.947 120.400 0.077 0.000 2.347 52 D HA -0.175 4.466 4.640 0.002 0.000 0.215 52 D C 1.365 177.727 176.300 0.105 0.000 0.976 52 D CA 0.705 54.785 54.000 0.133 0.000 0.884 52 D CB -0.110 40.829 40.800 0.231 0.000 0.915 52 D HN 0.443 nan 8.370 nan 0.000 0.526 53 E N -0.260 119.983 120.200 0.071 0.000 2.474 53 E HA 0.180 4.531 4.350 0.002 0.000 0.195 53 E C 1.416 178.046 176.600 0.049 0.000 1.039 53 E CA -0.108 56.326 56.400 0.057 0.000 0.881 53 E CB 0.439 30.164 29.700 0.041 0.000 0.970 53 E HN 0.315 nan 8.360 nan 0.000 0.486 54 L N -0.173 121.082 121.223 0.054 0.000 2.667 54 L HA 0.246 4.587 4.340 0.002 0.000 0.232 54 L C 1.325 178.221 176.870 0.044 0.000 1.138 54 L CA -0.089 54.779 54.840 0.046 0.000 0.921 54 L CB -0.179 41.911 42.059 0.051 0.000 1.180 54 L HN 0.152 nan 8.230 nan 0.000 0.487 55 G N 1.440 110.269 108.800 0.049 0.000 2.651 55 G HA2 -0.480 3.481 3.960 0.002 0.000 0.315 55 G HA3 -0.480 3.481 3.960 0.002 0.000 0.315 55 G C 1.091 176.016 174.900 0.042 0.000 1.258 55 G CA 0.726 45.853 45.100 0.045 0.000 1.002 55 G HN 0.350 nan 8.290 nan 0.000 0.551 56 A N -0.790 122.050 122.820 0.033 0.000 2.024 56 A HA -0.043 4.278 4.320 0.002 0.000 0.220 56 A C 2.365 179.966 177.584 0.027 0.000 1.164 56 A CA 2.582 54.636 52.037 0.028 0.000 0.643 56 A CB -0.425 18.588 19.000 0.021 0.000 0.806 56 A HN 0.853 nan 8.150 nan 0.000 0.451 57 Q N -0.663 119.154 119.800 0.029 0.000 2.297 57 Q HA -0.029 4.312 4.340 0.002 0.000 0.204 57 Q C 1.979 177.997 176.000 0.031 0.000 0.962 57 Q CA 0.926 56.745 55.803 0.026 0.000 0.879 57 Q CB -0.413 28.341 28.738 0.026 0.000 0.947 57 Q HN 0.613 nan 8.270 nan 0.000 0.462 58 G N 1.645 110.471 108.800 0.043 0.000 2.545 58 G HA2 -0.235 3.727 3.960 0.002 0.000 0.217 58 G HA3 -0.235 3.727 3.960 0.002 0.000 0.217 58 G C -1.018 173.907 174.900 0.042 0.000 1.218 58 G CA 0.787 45.920 45.100 0.054 0.000 0.787 58 G HN 0.408 nan 8.290 nan 0.000 0.571 59 P HA -0.043 nan 4.420 nan 0.000 0.220 59 P C 1.878 179.187 177.300 0.015 0.000 1.148 59 P CA 1.163 64.284 63.100 0.035 0.000 0.803 59 P CB -0.013 31.709 31.700 0.037 0.000 0.782 60 Q N -0.848 118.958 119.800 0.010 0.000 2.079 60 Q HA -0.097 4.244 4.340 0.002 0.000 0.200 60 Q C 2.145 178.133 176.000 -0.020 0.000 0.974 60 Q CA 1.163 56.965 55.803 -0.002 0.000 0.840 60 Q CB -0.569 28.169 28.738 0.001 0.000 0.898 60 Q HN 0.281 nan 8.270 nan 0.000 0.430 61 I N 0.524 121.080 120.570 -0.024 0.000 2.226 61 I HA -0.286 3.885 4.170 0.002 0.000 0.245 61 I C 2.521 178.576 176.117 -0.102 0.000 1.100 61 I CA 0.956 62.213 61.300 -0.072 0.000 1.374 61 I CB -0.127 37.837 38.000 -0.059 0.000 1.057 61 I HN 0.211 nan 8.210 nan 0.000 0.413 62 Q N 1.600 121.369 119.800 -0.051 0.000 2.135 62 Q HA -0.218 4.123 4.340 0.002 0.000 0.204 62 Q C 1.976 177.956 176.000 -0.033 0.000 0.981 62 Q CA 1.783 57.563 55.803 -0.038 0.000 0.856 62 Q CB -0.135 28.612 28.738 0.015 0.000 0.902 62 Q HN 0.349 nan 8.270 nan 0.000 0.425 63 K N -0.914 119.472 120.400 -0.024 0.000 2.032 63 K HA -0.123 4.199 4.320 0.002 0.000 0.209 63 K C 2.032 178.611 176.600 -0.036 0.000 1.048 63 K CA 1.598 57.873 56.287 -0.020 0.000 0.927 63 K CB -0.272 32.219 32.500 -0.015 0.000 0.712 63 K HN 0.071 nan 8.250 nan 0.000 0.441 64 V N 1.978 121.859 119.914 -0.055 0.000 2.295 64 V HA -0.249 3.872 4.120 0.002 0.000 0.246 64 V C 2.249 178.295 176.094 -0.080 0.000 1.049 64 V CA 1.640 63.899 62.300 -0.067 0.000 1.024 64 V CB -0.435 31.336 31.823 -0.086 0.000 0.648 64 V HN 0.282 nan 8.190 nan 0.000 0.447 65 L N -0.320 120.834 121.223 -0.115 0.000 2.046 65 L HA -0.222 4.119 4.340 0.002 0.000 0.208 65 L C 2.603 179.429 176.870 -0.072 0.000 1.077 65 L CA 2.012 56.786 54.840 -0.109 0.000 0.747 65 L CB -0.598 41.368 42.059 -0.155 0.000 0.896 65 L HN 0.419 nan 8.230 nan 0.000 0.432 66 E N 0.358 120.531 120.200 -0.045 0.000 2.077 66 E HA -0.278 4.074 4.350 0.002 0.000 0.193 66 E C 2.356 178.934 176.600 -0.037 0.000 0.989 66 E CA 1.121 57.506 56.400 -0.025 0.000 0.800 66 E CB 0.072 29.780 29.700 0.014 0.000 0.746 66 E HN 0.287 nan 8.360 nan 0.000 0.452 67 R N 0.306 120.786 120.500 -0.034 0.000 2.073 67 R HA -0.126 4.215 4.340 0.002 0.000 0.234 67 R C 2.424 178.703 176.300 -0.035 0.000 1.134 67 R CA 1.317 57.400 56.100 -0.029 0.000 0.952 67 R CB -0.192 30.094 30.300 -0.024 0.000 0.850 67 R HN 0.227 nan 8.270 nan 0.000 0.433 68 L N -0.269 120.930 121.223 -0.039 0.000 2.156 68 L HA -0.057 4.284 4.340 0.002 0.000 0.208 68 L C 2.176 178.998 176.870 -0.079 0.000 1.095 68 L CA 1.683 56.509 54.840 -0.023 0.000 0.770 68 L CB -0.167 41.908 42.059 0.026 0.000 0.914 68 L HN 0.474 nan 8.230 nan 0.000 0.439 69 T N -5.842 108.605 114.554 -0.178 0.000 2.958 69 T HA 0.266 4.617 4.350 0.002 0.000 0.256 69 T C 1.423 175.942 174.700 -0.301 0.000 0.983 69 T CA 0.521 62.351 62.100 -0.450 0.000 0.924 69 T CB 1.016 69.313 68.868 -0.953 0.000 1.136 69 T HN 0.330 nan 8.240 nan 0.000 0.506 70 G N 1.295 110.008 108.800 -0.144 0.000 2.184 70 G HA2 -0.283 3.678 3.960 0.002 0.000 0.264 70 G HA3 -0.283 3.678 3.960 0.002 0.000 0.264 70 G C -0.160 174.721 174.900 -0.031 0.000 0.975 70 G CA 0.462 45.526 45.100 -0.061 0.000 0.642 70 G HN 0.919 nan 8.290 nan 0.000 0.536 71 Q N 0.139 119.893 119.800 -0.078 0.000 2.282 71 Q HA 0.569 4.910 4.340 0.002 0.000 0.260 71 Q C 1.182 177.166 176.000 -0.026 0.000 0.964 71 Q CA -0.666 55.093 55.803 -0.072 0.000 0.880 71 Q CB 0.636 29.334 28.738 -0.066 0.000 1.286 71 Q HN 0.644 nan 8.270 nan 0.000 0.445 72 H N 1.075 120.139 119.070 -0.010 0.000 2.755 72 H HA 0.204 4.760 4.556 -0.001 0.000 0.273 72 H C -0.323 175.014 175.328 0.016 0.000 1.055 72 H CA 0.093 56.141 56.048 0.000 0.000 1.191 72 H CB 0.445 30.209 29.762 0.004 0.000 1.536 72 H HN 0.533 nan 8.280 nan 0.000 0.529 73 T N 0.412 114.804 114.554 -0.270 0.000 2.943 73 T HA 0.534 4.885 4.350 0.002 0.000 0.284 73 T C 0.417 175.086 174.700 -0.051 0.000 1.015 73 T CA -0.473 61.538 62.100 -0.148 0.000 1.042 73 T CB 2.428 71.147 68.868 -0.248 0.000 1.055 73 T HN 0.216 nan 8.240 nan 0.000 0.500 74 V N -1.086 118.812 119.914 -0.027 0.000 2.630 74 V HA 0.778 4.899 4.120 0.002 0.000 0.305 74 V C -2.627 173.455 176.094 -0.020 0.000 1.046 74 V CA -2.735 59.556 62.300 -0.014 0.000 0.934 74 V CB 1.024 32.818 31.823 -0.049 0.000 1.003 74 V HN 0.892 nan 8.190 nan 0.000 0.451 75 P HA 0.269 nan 4.420 nan 0.000 0.277 75 P C -1.054 176.298 177.300 0.087 0.000 1.240 75 P CA -0.225 62.910 63.100 0.057 0.000 0.798 75 P CB 0.829 32.572 31.700 0.071 0.000 0.979 76 N N 1.774 120.584 118.700 0.183 0.000 2.518 76 N HA 0.250 4.991 4.740 0.002 0.000 0.254 76 N C -1.344 174.360 175.510 0.323 0.000 0.979 76 N CA -0.429 52.767 53.050 0.245 0.000 0.930 76 N CB 0.753 39.426 38.487 0.310 0.000 1.152 76 N HN 0.021 nan 8.380 nan 0.000 0.505 77 V N 4.539 124.525 119.914 0.120 0.000 2.427 77 V HA 0.540 4.661 4.120 0.002 0.000 0.286 77 V C -0.368 175.706 176.094 -0.033 0.000 1.034 77 V CA -0.431 61.945 62.300 0.126 0.000 0.893 77 V CB 0.604 32.496 31.823 0.116 0.000 0.982 77 V HN 0.402 nan 8.190 nan 0.000 0.452 78 F N 4.600 124.597 119.950 0.078 0.000 2.532 78 F HA 0.699 5.224 4.527 -0.004 0.000 0.321 78 F C -0.029 175.771 175.800 -0.000 0.000 1.089 78 F CA -0.644 57.394 58.000 0.064 0.000 0.926 78 F CB 1.918 40.982 39.000 0.106 0.000 1.168 78 F HN 0.219 nan 8.300 nan 0.000 0.459 79 I N 1.581 122.253 120.570 0.170 0.000 2.533 79 I HA 0.430 4.601 4.170 0.002 0.000 0.290 79 I C 0.502 176.675 176.117 0.093 0.000 1.056 79 I CA -0.827 60.526 61.300 0.089 0.000 1.057 79 I CB 1.961 40.005 38.000 0.073 0.000 1.240 79 I HN 0.825 nan 8.210 nan 0.000 0.423 80 G N 3.988 112.824 108.800 0.061 0.000 2.258 80 G HA2 -0.146 3.816 3.960 0.002 0.000 0.274 80 G HA3 -0.146 3.816 3.960 0.002 0.000 0.274 80 G C 0.991 175.939 174.900 0.080 0.000 1.021 80 G CA 0.711 45.844 45.100 0.054 0.000 0.798 80 G HN 1.654 nan 8.290 nan 0.000 0.507 81 G N -1.857 107.014 108.800 0.118 0.000 2.176 81 G HA2 -0.234 3.727 3.960 0.002 0.000 0.253 81 G HA3 -0.234 3.727 3.960 0.002 0.000 0.253 81 G C 0.224 175.287 174.900 0.270 0.000 0.979 81 G CA 1.100 46.288 45.100 0.147 0.000 0.641 81 G HN 1.135 nan 8.290 nan 0.000 0.530 82 K N 0.495 121.057 120.400 0.269 0.000 2.221 82 K HA 0.459 4.780 4.320 0.002 0.000 0.258 82 K C 0.091 176.789 176.600 0.164 0.000 0.944 82 K CA -0.950 55.478 56.287 0.234 0.000 0.823 82 K CB 1.418 33.984 32.500 0.110 0.000 1.113 82 K HN 0.335 nan 8.250 nan 0.000 0.431 83 H N 4.240 123.242 119.070 -0.113 0.000 2.964 83 H HA -0.010 4.550 4.556 0.006 0.000 0.328 83 H C 0.206 175.349 175.328 -0.308 0.000 1.030 83 H CA 0.299 55.979 56.048 -0.614 0.000 1.445 83 H CB 0.691 30.149 29.762 -0.506 0.000 1.449 83 H HN 0.514 nan 8.280 nan 0.000 0.581 84 I N 3.572 123.622 120.570 -0.867 0.000 2.947 84 I HA 0.161 4.332 4.170 0.002 0.000 0.263 84 I C 1.670 177.365 176.117 -0.703 0.000 1.130 84 I CA 1.404 62.376 61.300 -0.547 0.000 1.448 84 I CB -0.452 37.406 38.000 -0.236 0.000 1.222 84 I HN 0.889 nan 8.210 nan 0.000 0.453 85 G N -0.202 108.035 108.800 -0.938 0.000 2.236 85 G HA2 0.154 4.116 3.960 0.002 0.000 0.231 85 G HA3 0.154 4.116 3.960 0.002 0.000 0.231 85 G C -0.093 174.695 174.900 -0.187 0.000 1.334 85 G CA -0.338 44.484 45.100 -0.463 0.000 1.137 85 G HN 0.539 nan 8.290 nan 0.000 0.482 86 G N -1.712 107.020 108.800 -0.113 0.000 2.782 86 G HA2 0.480 4.441 3.960 0.002 0.000 0.201 86 G HA3 0.480 4.441 3.960 0.002 0.000 0.201 86 G C 1.368 176.233 174.900 -0.058 0.000 1.374 86 G CA 1.158 46.214 45.100 -0.072 0.000 1.039 86 G HN 1.602 nan 8.290 nan 0.000 0.576 87 C N -0.387 118.892 119.300 -0.035 0.000 2.453 87 C HA -0.050 4.411 4.460 0.002 0.000 0.277 87 C C 3.434 178.410 174.990 -0.023 0.000 1.262 87 C CA 2.789 61.806 59.018 -0.003 0.000 1.718 87 C CB -1.301 26.506 27.740 0.113 0.000 2.031 87 C HN 0.805 nan 8.230 nan 0.000 0.480 88 T N -1.000 113.536 114.554 -0.030 0.000 2.788 88 T HA -0.166 4.185 4.350 0.002 0.000 0.268 88 T C 1.335 176.012 174.700 -0.039 0.000 1.044 88 T CA 2.000 64.086 62.100 -0.024 0.000 1.139 88 T CB -0.611 68.234 68.868 -0.038 0.000 0.867 88 T HN 0.543 nan 8.240 nan 0.000 0.454 89 D N 1.359 121.721 120.400 -0.063 0.000 2.117 89 D HA -0.069 4.572 4.640 0.002 0.000 0.197 89 D C 2.338 178.603 176.300 -0.059 0.000 0.987 89 D CA 1.668 55.627 54.000 -0.069 0.000 0.829 89 D CB -0.641 40.095 40.800 -0.106 0.000 0.961 89 D HN 0.428 nan 8.370 nan 0.000 0.460 90 T N 0.977 115.490 114.554 -0.067 0.000 2.708 90 T HA -0.090 4.261 4.350 0.002 0.000 0.266 90 T C 2.319 176.993 174.700 -0.044 0.000 1.037 90 T CA 0.757 62.816 62.100 -0.068 0.000 1.146 90 T CB -0.337 68.462 68.868 -0.115 0.000 0.865 90 T HN -0.028 nan 8.240 nan 0.000 0.435 91 V N 1.607 121.497 119.914 -0.041 0.000 2.407 91 V HA -0.177 3.944 4.120 0.002 0.000 0.248 91 V C 2.495 178.630 176.094 0.068 0.000 1.055 91 V CA 1.465 63.780 62.300 0.025 0.000 1.049 91 V CB -0.525 31.304 31.823 0.010 0.000 0.662 91 V HN 0.472 nan 8.190 nan 0.000 0.455 92 K N -0.062 120.351 120.400 0.021 0.000 2.020 92 K HA -0.187 4.134 4.320 0.002 0.000 0.212 92 K C 2.122 178.731 176.600 0.014 0.000 1.050 92 K CA 1.607 57.899 56.287 0.009 0.000 0.929 92 K CB -0.449 32.045 32.500 -0.010 0.000 0.714 92 K HN 0.370 nan 8.250 nan 0.000 0.443 93 L N -0.097 121.139 121.223 0.021 0.000 2.131 93 L HA -0.226 4.116 4.340 0.002 0.000 0.210 93 L C 2.548 179.460 176.870 0.070 0.000 1.092 93 L CA 1.117 55.975 54.840 0.030 0.000 0.759 93 L CB -0.535 41.541 42.059 0.028 0.000 0.903 93 L HN 0.211 nan 8.230 nan 0.000 0.435 94 Y N 1.207 121.479 120.300 -0.048 0.000 2.114 94 Y HA -0.217 4.334 4.550 0.001 0.000 0.284 94 Y C 2.750 178.629 175.900 -0.035 0.000 1.143 94 Y CA 1.460 59.532 58.100 -0.047 0.000 1.135 94 Y CB -0.175 38.241 38.460 -0.074 0.000 0.980 94 Y HN -0.004 nan 8.280 nan 0.000 0.499 95 R N 0.714 121.138 120.500 -0.127 0.000 2.120 95 R HA -0.108 4.233 4.340 0.002 0.000 0.234 95 R C 1.948 178.152 176.300 -0.160 0.000 1.123 95 R CA 1.363 57.344 56.100 -0.198 0.000 0.975 95 R CB -0.632 29.622 30.300 -0.077 0.000 0.866 95 R HN 0.388 nan 8.270 nan 0.000 0.446 96 K N -0.465 119.877 120.400 -0.096 0.000 2.525 96 K HA 0.047 4.368 4.320 0.002 0.000 0.192 96 K C 0.827 177.382 176.600 -0.074 0.000 1.029 96 K CA 0.612 56.858 56.287 -0.068 0.000 1.029 96 K CB 0.172 32.651 32.500 -0.036 0.000 0.814 96 K HN 0.385 nan 8.250 nan 0.000 0.503 97 G N 1.450 110.182 108.800 -0.112 0.000 2.148 97 G HA2 -0.313 3.648 3.960 0.002 0.000 0.254 97 G HA3 -0.313 3.648 3.960 0.002 0.000 0.254 97 G C 0.505 175.389 174.900 -0.028 0.000 0.981 97 G CA 0.655 45.701 45.100 -0.090 0.000 0.670 97 G HN 0.477 nan 8.290 nan 0.000 0.528 98 E N -1.111 119.085 120.200 -0.006 0.000 2.364 98 E HA 0.236 4.587 4.350 0.002 0.000 0.196 98 E C 2.384 179.014 176.600 0.050 0.000 0.990 98 E CA 0.367 56.777 56.400 0.018 0.000 0.886 98 E CB 0.126 29.832 29.700 0.010 0.000 0.866 98 E HN 0.405 nan 8.360 nan 0.000 0.493 99 L N 1.801 123.077 121.223 0.088 0.000 2.027 99 L HA -0.147 4.194 4.340 0.002 0.000 0.206 99 L C 1.875 178.825 176.870 0.133 0.000 1.074 99 L CA 1.883 56.801 54.840 0.129 0.000 0.745 99 L CB -0.093 42.084 42.059 0.196 0.000 0.898 99 L HN -0.005 nan 8.230 nan 0.000 0.433 100 E N -0.392 119.896 120.200 0.146 0.000 2.077 100 E HA -0.188 4.163 4.350 0.002 0.000 0.193 100 E C -0.425 176.222 176.600 0.078 0.000 0.989 100 E CA 1.511 57.984 56.400 0.122 0.000 0.800 100 E CB -1.033 28.745 29.700 0.130 0.000 0.746 100 E HN 0.487 nan 8.360 nan 0.000 0.452 101 P HA -0.161 nan 4.420 nan 0.000 0.216 101 P C 1.258 178.585 177.300 0.044 0.000 1.150 101 P CA 1.070 64.195 63.100 0.042 0.000 0.837 101 P CB 0.031 31.749 31.700 0.030 0.000 0.786 102 L N -1.596 119.658 121.223 0.053 0.000 2.046 102 L HA -0.173 4.168 4.340 0.002 0.000 0.208 102 L C 2.421 179.324 176.870 0.055 0.000 1.077 102 L CA 1.339 56.211 54.840 0.052 0.000 0.747 102 L CB -0.911 41.183 42.059 0.058 0.000 0.896 102 L HN -0.027 nan 8.230 nan 0.000 0.432 103 L N -0.595 120.671 121.223 0.072 0.000 2.056 103 L HA -0.191 4.150 4.340 0.002 0.000 0.207 103 L C 2.872 179.767 176.870 0.041 0.000 1.078 103 L CA 1.551 56.430 54.840 0.065 0.000 0.749 103 L CB -0.550 41.567 42.059 0.096 0.000 0.901 103 L HN 0.386 nan 8.230 nan 0.000 0.433 104 S N -1.210 114.516 115.700 0.042 0.000 2.387 104 S HA -0.136 4.335 4.470 0.002 0.000 0.226 104 S C 1.832 176.446 174.600 0.023 0.000 1.026 104 S CA 0.658 58.875 58.200 0.029 0.000 0.972 104 S CB -0.265 62.953 63.200 0.030 0.000 0.814 104 S HN 0.328 nan 8.310 nan 0.000 0.477 105 E N 1.853 122.068 120.200 0.025 0.000 2.204 105 E HA 0.098 4.449 4.350 0.002 0.000 0.194 105 E C 2.053 178.665 176.600 0.019 0.000 0.989 105 E CA 1.033 57.446 56.400 0.021 0.000 0.824 105 E CB -0.461 29.253 29.700 0.024 0.000 0.756 105 E HN 0.722 nan 8.360 nan 0.000 0.477 106 A N 0.832 123.664 122.820 0.020 0.000 2.218 106 A HA -0.032 4.289 4.320 0.002 0.000 0.209 106 A C 0.788 178.373 177.584 0.003 0.000 1.168 106 A CA 0.507 52.552 52.037 0.014 0.000 0.804 106 A CB -0.155 18.854 19.000 0.015 0.000 0.834 106 A HN 0.229 nan 8.150 nan 0.000 0.482 107 N N -2.012 116.690 118.700 0.005 0.000 2.780 107 N HA -0.162 4.579 4.740 0.002 0.000 0.248 107 N C -0.041 175.464 175.510 -0.010 0.000 1.102 107 N CA 0.810 53.859 53.050 -0.001 0.000 0.697 107 N CB -1.801 36.684 38.487 -0.003 0.000 1.028 107 N HN 0.739 nan 8.380 nan 0.000 0.554 108 A N 0.842 123.657 122.820 -0.010 0.000 2.491 108 A HA 0.211 4.532 4.320 0.002 0.000 0.261 108 A C 0.723 178.296 177.584 -0.019 0.000 1.101 108 A CA 0.169 52.190 52.037 -0.026 0.000 0.772 108 A CB 0.284 19.270 19.000 -0.025 0.000 1.043 108 A HN 0.290 nan 8.150 nan 0.000 0.501 109 K N 2.424 122.806 120.400 -0.030 0.000 2.258 109 K HA 0.411 4.732 4.320 0.002 0.000 0.264 109 K C -0.194 176.396 176.600 -0.017 0.000 1.007 109 K CA 0.035 56.309 56.287 -0.022 0.000 0.941 109 K CB 0.503 32.986 32.500 -0.027 0.000 0.966 109 K HN 0.828 nan 8.250 nan 0.000 0.480 110 K N 0.000 120.395 120.400 -0.008 0.000 2.780 110 K HA 0.000 4.321 4.320 0.002 0.000 0.191 110 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 110 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543