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 2vlu_1_B DATA FIRST_RESID 10 DATA SEQUENCE VAAEVISVHS LEQWTMQIEE ANTAKKLVVI DFTASWCGPC RIMAPVFADL DATA SEQUENCE AKKFPNAVFL KVDVDELKPI AEQFSVEAMP TFLFMKEGDV KDRVVGAIKE DATA SEQUENCE ELTAKVGLHA AAQ 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.078 176.094 -0.027 0.000 1.182 10 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 10 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 11 A N 4.198 126.998 122.820 -0.034 0.000 2.462 11 A HA 0.816 5.136 4.320 0.001 0.000 0.243 11 A C 0.621 178.177 177.584 -0.046 0.000 1.076 11 A CA 0.528 52.537 52.037 -0.046 0.000 0.773 11 A CB 0.656 19.624 19.000 -0.053 0.000 1.010 11 A HN 2.271 nan 8.150 nan 0.000 0.493 12 A N 1.924 124.710 122.820 -0.057 0.000 2.425 12 A HA 0.541 4.861 4.320 0.001 0.000 0.249 12 A C 0.274 177.810 177.584 -0.081 0.000 1.084 12 A CA -0.024 51.982 52.037 -0.052 0.000 0.781 12 A CB 0.206 19.181 19.000 -0.042 0.000 1.019 12 A HN 0.910 nan 8.150 nan 0.000 0.490 13 E N 1.103 121.269 120.200 -0.056 0.000 2.336 13 E HA 0.529 4.880 4.350 0.001 0.000 0.267 13 E C -1.150 175.428 176.600 -0.037 0.000 0.906 13 E CA -0.815 55.549 56.400 -0.060 0.000 0.781 13 E CB 1.953 31.638 29.700 -0.026 0.000 1.261 13 E HN 0.453 nan 8.360 nan 0.000 0.436 14 V N 3.064 122.959 119.914 -0.032 0.000 2.655 14 V HA 0.050 4.170 4.120 0.001 0.000 0.300 14 V C 0.045 176.182 176.094 0.072 0.000 1.044 14 V CA 0.300 62.636 62.300 0.059 0.000 1.095 14 V CB 0.356 32.263 31.823 0.140 0.000 0.952 14 V HN 0.452 nan 8.190 nan 0.000 0.485 15 I N 3.862 124.484 120.570 0.086 0.000 2.312 15 I HA 0.222 4.393 4.170 0.001 0.000 0.290 15 I C 0.523 176.647 176.117 0.012 0.000 1.008 15 I CA 0.574 61.899 61.300 0.042 0.000 1.226 15 I CB 1.574 39.587 38.000 0.023 0.000 1.371 15 I HN 0.536 nan 8.210 nan 0.000 0.468 16 S N 5.809 121.490 115.700 -0.032 0.000 2.400 16 S HA 0.386 4.856 4.470 0.001 0.000 0.295 16 S C -0.204 174.167 174.600 -0.383 0.000 1.113 16 S CA -0.556 57.539 58.200 -0.175 0.000 1.064 16 S CB 0.044 63.185 63.200 -0.098 0.000 0.990 16 S HN 0.332 nan 8.310 nan 0.000 0.502 17 V N 7.291 127.010 119.914 -0.324 0.000 2.385 17 V HA 0.292 4.412 4.120 0.001 0.000 0.269 17 V C 0.603 176.519 176.094 -0.298 0.000 1.043 17 V CA -0.343 61.839 62.300 -0.198 0.000 0.906 17 V CB 0.848 32.697 31.823 0.043 0.000 0.995 17 V HN 0.870 nan 8.190 nan 0.000 0.467 18 H N 2.268 121.378 119.070 0.067 0.000 2.893 18 H HA 0.281 4.838 4.556 0.001 0.000 0.270 18 H C 0.726 176.084 175.328 0.051 0.000 1.095 18 H CA 0.524 56.601 56.048 0.047 0.000 1.186 18 H CB 1.184 30.968 29.762 0.036 0.000 1.562 18 H HN 0.701 nan 8.280 nan 0.000 0.536 19 S N -0.578 115.215 115.700 0.156 0.000 2.579 19 S HA 0.309 4.780 4.470 0.001 0.000 0.272 19 S C 0.777 175.460 174.600 0.139 0.000 1.141 19 S CA -0.787 57.487 58.200 0.124 0.000 0.843 19 S CB 1.418 64.685 63.200 0.112 0.000 1.122 19 S HN 0.011 nan 8.310 nan 0.000 0.468 20 L N 0.711 122.002 121.223 0.113 0.000 2.131 20 L HA -0.050 4.291 4.340 0.001 0.000 0.210 20 L C 2.381 179.366 176.870 0.191 0.000 1.092 20 L CA 1.390 56.316 54.840 0.144 0.000 0.759 20 L CB -0.587 41.520 42.059 0.080 0.000 0.903 20 L HN 0.712 nan 8.230 nan 0.000 0.435 21 E N -0.214 120.065 120.200 0.131 0.000 2.077 21 E HA -0.262 4.088 4.350 0.001 0.000 0.193 21 E C 2.134 178.800 176.600 0.110 0.000 0.989 21 E CA 1.031 57.495 56.400 0.107 0.000 0.800 21 E CB -0.146 29.599 29.700 0.075 0.000 0.746 21 E HN 0.407 nan 8.360 nan 0.000 0.452 22 Q N -0.554 119.320 119.800 0.124 0.000 2.123 22 Q HA -0.153 4.188 4.340 0.001 0.000 0.199 22 Q C 1.850 177.922 176.000 0.120 0.000 0.966 22 Q CA 1.097 56.961 55.803 0.102 0.000 0.845 22 Q CB -0.243 28.555 28.738 0.100 0.000 0.907 22 Q HN 0.511 nan 8.270 nan 0.000 0.439 23 W N 1.107 122.411 121.300 0.008 0.000 2.333 23 W HA -0.211 4.449 4.660 0.000 0.000 0.316 23 W C 1.554 178.085 176.519 0.020 0.000 1.215 23 W CA 2.038 59.389 57.345 0.011 0.000 1.278 23 W CB -0.615 28.862 29.460 0.028 0.000 1.154 23 W HN 0.136 nan 8.180 nan 0.000 0.486 24 T N 1.995 116.624 114.554 0.125 0.000 2.684 24 T HA -0.279 4.072 4.350 0.001 0.000 0.267 24 T C 1.964 176.610 174.700 -0.090 0.000 1.036 24 T CA 2.484 64.591 62.100 0.011 0.000 1.148 24 T CB -0.566 68.369 68.868 0.111 0.000 0.863 24 T HN 0.180 nan 8.240 nan 0.000 0.436 25 M N 0.610 120.181 119.600 -0.048 0.000 2.086 25 M HA -0.110 4.370 4.480 0.001 0.000 0.261 25 M C 2.698 178.933 176.300 -0.108 0.000 1.067 25 M CA 1.380 56.647 55.300 -0.055 0.000 1.116 25 M CB -0.433 32.156 32.600 -0.018 0.000 1.348 25 M HN 0.123 nan 8.290 nan 0.000 0.407 26 Q N 0.369 120.075 119.800 -0.156 0.000 2.050 26 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 26 Q C 2.133 177.969 176.000 -0.273 0.000 0.980 26 Q CA 1.351 57.036 55.803 -0.197 0.000 0.840 26 Q CB -0.376 28.235 28.738 -0.211 0.000 0.898 26 Q HN 0.511 nan 8.270 nan 0.000 0.424 27 I N 1.000 121.312 120.570 -0.431 0.000 2.252 27 I HA -0.197 3.973 4.170 0.001 0.000 0.245 27 I C 2.150 178.138 176.117 -0.216 0.000 1.102 27 I CA 1.122 62.172 61.300 -0.416 0.000 1.385 27 I CB -1.099 36.530 38.000 -0.618 0.000 1.064 27 I HN 0.287 nan 8.210 nan 0.000 0.414 28 E N 0.836 120.937 120.200 -0.165 0.000 2.038 28 E HA -0.247 4.104 4.350 0.001 0.000 0.195 28 E C 2.091 178.646 176.600 -0.075 0.000 1.000 28 E CA 1.527 57.873 56.400 -0.089 0.000 0.803 28 E CB -0.073 29.591 29.700 -0.060 0.000 0.750 28 E HN 0.543 nan 8.360 nan 0.000 0.448 29 E N 0.168 120.320 120.200 -0.081 0.000 2.106 29 E HA -0.150 4.201 4.350 0.001 0.000 0.192 29 E C 2.018 178.580 176.600 -0.062 0.000 0.984 29 E CA 0.719 57.083 56.400 -0.060 0.000 0.806 29 E CB -0.060 29.608 29.700 -0.054 0.000 0.750 29 E HN 0.214 nan 8.360 nan 0.000 0.458 30 A N 1.786 124.553 122.820 -0.089 0.000 1.902 30 A HA -0.204 4.117 4.320 0.001 0.000 0.217 30 A C 1.856 179.401 177.584 -0.066 0.000 1.181 30 A CA 1.442 53.429 52.037 -0.085 0.000 0.623 30 A CB -0.404 18.521 19.000 -0.125 0.000 0.818 30 A HN 0.125 nan 8.150 nan 0.000 0.443 31 N N -0.127 118.532 118.700 -0.069 0.000 2.120 31 N HA -0.095 4.645 4.740 0.001 0.000 0.188 31 N C 1.699 177.192 175.510 -0.029 0.000 1.024 31 N CA 1.913 54.936 53.050 -0.045 0.000 0.852 31 N CB -0.868 37.594 38.487 -0.042 0.000 1.003 31 N HN 0.492 nan 8.380 nan 0.000 0.424 32 T N 0.424 114.960 114.554 -0.030 0.000 2.788 32 T HA -0.021 4.329 4.350 0.001 0.000 0.268 32 T C 1.703 176.393 174.700 -0.016 0.000 1.044 32 T CA 1.292 63.380 62.100 -0.020 0.000 1.139 32 T CB -0.230 68.626 68.868 -0.020 0.000 0.867 32 T HN 0.334 nan 8.240 nan 0.000 0.454 33 A N 0.648 123.456 122.820 -0.020 0.000 2.238 33 A HA 0.208 4.529 4.320 0.001 0.000 0.208 33 A C 0.870 178.447 177.584 -0.011 0.000 1.177 33 A CA 0.110 52.139 52.037 -0.014 0.000 0.804 33 A CB -0.387 18.604 19.000 -0.016 0.000 0.823 33 A HN 0.504 nan 8.150 nan 0.000 0.482 34 K N -0.415 119.976 120.400 -0.014 0.000 3.148 34 K HA -0.176 4.144 4.320 0.001 0.000 0.267 34 K C -0.671 175.923 176.600 -0.009 0.000 0.996 34 K CA 0.991 57.272 56.287 -0.010 0.000 0.737 34 K CB -1.229 31.271 32.500 -0.001 0.000 1.308 34 K HN 0.602 nan 8.250 nan 0.000 0.470 35 K N 0.712 121.099 120.400 -0.022 0.000 2.110 35 K HA 0.317 4.637 4.320 0.001 0.000 0.263 35 K C 0.026 176.600 176.600 -0.043 0.000 0.975 35 K CA -1.021 55.252 56.287 -0.024 0.000 0.895 35 K CB 1.090 33.572 32.500 -0.029 0.000 1.060 35 K HN 0.068 nan 8.250 nan 0.000 0.448 36 L N 2.736 123.936 121.223 -0.040 0.000 2.453 36 L HA 0.082 4.423 4.340 0.001 0.000 0.272 36 L C -0.980 175.795 176.870 -0.158 0.000 1.182 36 L CA 0.248 55.045 54.840 -0.072 0.000 0.858 36 L CB 0.741 42.776 42.059 -0.041 0.000 1.120 36 L HN 0.264 nan 8.230 nan 0.000 0.474 37 V N 5.936 125.737 119.914 -0.189 0.000 2.448 37 V HA 0.457 4.578 4.120 0.001 0.000 0.295 37 V C -0.419 175.457 176.094 -0.363 0.000 1.025 37 V CA -0.702 61.439 62.300 -0.266 0.000 0.859 37 V CB 1.649 33.342 31.823 -0.218 0.000 0.988 37 V HN 0.541 nan 8.190 nan 0.000 0.431 38 V N 6.468 126.057 119.914 -0.542 0.000 2.378 38 V HA 0.534 4.654 4.120 0.001 0.000 0.288 38 V C -0.392 175.575 176.094 -0.212 0.000 1.016 38 V CA -0.405 61.528 62.300 -0.612 0.000 0.840 38 V CB 1.504 32.731 31.823 -0.994 0.000 0.994 38 V HN 0.707 nan 8.190 nan 0.000 0.431 39 I N 3.740 124.191 120.570 -0.198 0.000 2.378 39 I HA 0.396 4.566 4.170 0.001 0.000 0.291 39 I C -0.180 175.707 176.117 -0.382 0.000 0.992 39 I CA -0.201 60.961 61.300 -0.231 0.000 1.154 39 I CB 1.616 39.407 38.000 -0.347 0.000 1.315 39 I HN 0.478 nan 8.210 nan 0.000 0.448 40 D N 6.572 126.611 120.400 -0.601 0.000 2.380 40 D HA 0.223 4.864 4.640 0.001 0.000 0.230 40 D C -0.952 174.907 176.300 -0.734 0.000 1.154 40 D CA -0.280 53.183 54.000 -0.895 0.000 0.859 40 D CB 0.303 40.293 40.800 -1.350 0.000 1.045 40 D HN 0.115 nan 8.370 nan 0.000 0.495 41 F N 2.595 122.242 119.950 -0.505 0.000 2.413 41 F HA 0.267 4.794 4.527 0.001 0.000 0.359 41 F C 1.259 176.817 175.800 -0.404 0.000 1.122 41 F CA -0.095 57.691 58.000 -0.355 0.000 1.160 41 F CB 1.381 40.224 39.000 -0.263 0.000 1.146 41 F HN 0.097 nan 8.300 nan 0.000 0.514 42 T N 2.281 116.713 114.554 -0.203 0.000 2.888 42 T HA 0.906 5.256 4.350 0.001 0.000 0.288 42 T C -1.314 173.212 174.700 -0.290 0.000 1.063 42 T CA -0.644 61.287 62.100 -0.281 0.000 1.010 42 T CB 1.472 70.170 68.868 -0.283 0.000 1.214 42 T HN 0.689 nan 8.240 nan 0.000 0.533 43 A N 0.667 123.220 122.820 -0.444 0.000 2.515 43 A HA 0.612 4.932 4.320 0.001 0.000 0.298 43 A C 1.003 178.246 177.584 -0.567 0.000 1.059 43 A CA 0.040 51.702 52.037 -0.626 0.000 0.698 43 A CB 1.221 19.444 19.000 -1.295 0.000 1.289 43 A HN 1.063 nan 8.150 nan 0.000 0.404 44 S N 0.762 116.245 115.700 -0.362 0.000 2.423 44 S HA -0.128 4.342 4.470 0.001 0.000 0.231 44 S C 1.211 175.758 174.600 -0.088 0.000 1.014 44 S CA 1.417 59.529 58.200 -0.148 0.000 0.965 44 S CB -0.493 62.706 63.200 -0.001 0.000 0.785 44 S HN 1.092 nan 8.310 nan 0.000 0.495 45 W N 0.532 121.834 121.300 0.003 0.000 3.345 45 W HA 0.511 5.172 4.660 0.000 0.000 0.282 45 W C 0.123 176.644 176.519 0.003 0.000 1.302 45 W CA -1.140 56.207 57.345 0.003 0.000 1.724 45 W CB -1.163 28.298 29.460 0.001 0.000 1.104 45 W HN 0.248 nan 8.180 nan 0.000 0.694 46 C N 2.958 122.122 119.300 -0.228 0.000 2.281 46 C HA 0.611 5.072 4.460 0.001 0.000 0.325 46 C C 2.039 176.987 174.990 -0.070 0.000 1.282 46 C CA 0.435 59.325 59.018 -0.213 0.000 1.640 46 C CB 0.380 27.784 27.740 -0.560 0.000 2.288 46 C HN 0.505 nan 8.230 nan 0.000 0.507 47 G N 6.022 114.834 108.800 0.021 0.000 2.453 47 G HA2 -0.074 3.887 3.960 0.001 0.000 0.215 47 G HA3 -0.074 3.887 3.960 0.001 0.000 0.215 47 G C -0.742 174.165 174.900 0.012 0.000 1.201 47 G CA 0.973 46.090 45.100 0.027 0.000 0.784 47 G HN 0.627 nan 8.290 nan 0.000 0.545 48 P HA -0.057 nan 4.420 nan 0.000 0.217 48 P C 1.797 179.103 177.300 0.010 0.000 1.148 48 P CA 0.933 64.046 63.100 0.022 0.000 0.828 48 P CB -0.137 31.578 31.700 0.025 0.000 0.783 49 C N -1.042 118.226 119.300 -0.054 0.000 2.440 49 C HA -0.073 4.387 4.460 0.001 0.000 0.278 49 C C 2.639 177.612 174.990 -0.029 0.000 1.295 49 C CA 0.704 59.671 59.018 -0.085 0.000 1.738 49 C CB -1.499 26.125 27.740 -0.193 0.000 1.987 49 C HN 0.275 nan 8.230 nan 0.000 0.492 50 R N 0.652 121.140 120.500 -0.020 0.000 2.092 50 R HA -0.017 4.323 4.340 0.001 0.000 0.231 50 R C 1.966 178.286 176.300 0.033 0.000 1.119 50 R CA 1.221 57.325 56.100 0.007 0.000 0.970 50 R CB -0.346 29.959 30.300 0.008 0.000 0.864 50 R HN 0.536 nan 8.270 nan 0.000 0.440 51 I N 0.506 121.100 120.570 0.041 0.000 2.179 51 I HA -0.268 3.903 4.170 0.001 0.000 0.242 51 I C 2.156 178.321 176.117 0.080 0.000 1.088 51 I CA 1.168 62.501 61.300 0.055 0.000 1.357 51 I CB -0.164 37.870 38.000 0.056 0.000 1.051 51 I HN 0.133 nan 8.210 nan 0.000 0.409 52 M N 0.200 119.868 119.600 0.113 0.000 2.492 52 M HA 0.030 4.510 4.480 0.001 0.000 0.262 52 M C 2.479 178.898 176.300 0.199 0.000 1.090 52 M CA 0.896 56.307 55.300 0.184 0.000 1.110 52 M CB -1.290 31.521 32.600 0.352 0.000 1.407 52 M HN 0.261 nan 8.290 nan 0.000 0.470 53 A N 2.090 124.993 122.820 0.138 0.000 1.859 53 A HA -0.137 4.183 4.320 0.001 0.000 0.217 53 A C -0.152 177.525 177.584 0.155 0.000 1.198 53 A CA 1.824 53.946 52.037 0.142 0.000 0.629 53 A CB -2.138 16.908 19.000 0.077 0.000 0.830 53 A HN 0.347 nan 8.150 nan 0.000 0.446 54 P HA -0.072 nan 4.420 nan 0.000 0.218 54 P C 1.590 178.929 177.300 0.065 0.000 1.149 54 P CA 1.451 64.591 63.100 0.067 0.000 0.817 54 P CB -0.278 31.448 31.700 0.044 0.000 0.785 55 V N -0.480 119.488 119.914 0.089 0.000 2.295 55 V HA -0.223 3.897 4.120 0.001 0.000 0.246 55 V C 2.454 178.601 176.094 0.087 0.000 1.049 55 V CA 1.744 64.086 62.300 0.070 0.000 1.024 55 V CB -1.504 30.359 31.823 0.066 0.000 0.648 55 V HN -0.047 nan 8.190 nan 0.000 0.447 56 F N 1.331 121.282 119.950 0.002 0.000 2.146 56 F HA -0.069 4.458 4.527 0.000 0.000 0.298 56 F C 2.305 178.062 175.800 -0.071 0.000 1.096 56 F CA 1.162 59.174 58.000 0.021 0.000 1.275 56 F CB -0.556 38.549 39.000 0.175 0.000 1.008 56 F HN 0.065 nan 8.300 nan 0.000 0.480 57 A N -0.335 122.490 122.820 0.008 0.000 1.902 57 A HA -0.252 4.069 4.320 0.001 0.000 0.217 57 A C 1.905 179.357 177.584 -0.220 0.000 1.181 57 A CA 2.059 54.022 52.037 -0.123 0.000 0.623 57 A CB -1.244 17.750 19.000 -0.011 0.000 0.818 57 A HN 0.497 nan 8.150 nan 0.000 0.443 58 D N -0.345 119.969 120.400 -0.145 0.000 2.117 58 D HA -0.118 4.522 4.640 0.001 0.000 0.197 58 D C 1.808 177.988 176.300 -0.200 0.000 0.987 58 D CA 1.242 55.160 54.000 -0.136 0.000 0.829 58 D CB -0.191 40.570 40.800 -0.065 0.000 0.961 58 D HN 0.411 nan 8.370 nan 0.000 0.460 59 L N 0.082 121.157 121.223 -0.248 0.000 2.083 59 L HA -0.106 4.234 4.340 0.001 0.000 0.209 59 L C 2.611 179.082 176.870 -0.665 0.000 1.083 59 L CA 1.058 55.751 54.840 -0.245 0.000 0.752 59 L CB -0.518 41.441 42.059 -0.167 0.000 0.899 59 L HN 0.109 nan 8.230 nan 0.000 0.433 60 A N 1.149 123.241 122.820 -1.213 0.000 1.908 60 A HA -0.257 4.064 4.320 0.001 0.000 0.218 60 A C 2.322 179.568 177.584 -0.564 0.000 1.181 60 A CA 2.188 53.363 52.037 -1.436 0.000 0.627 60 A CB -0.450 17.934 19.000 -1.026 0.000 0.818 60 A HN 0.555 nan 8.150 nan 0.000 0.445 61 K N -0.526 119.657 120.400 -0.363 0.000 2.296 61 K HA 0.039 4.359 4.320 0.001 0.000 0.200 61 K C 1.613 178.096 176.600 -0.196 0.000 1.048 61 K CA 1.307 57.467 56.287 -0.212 0.000 0.966 61 K CB -0.099 32.305 32.500 -0.161 0.000 0.754 61 K HN 0.320 nan 8.250 nan 0.000 0.466 62 K N -0.151 120.115 120.400 -0.223 0.000 2.296 62 K HA 0.050 4.371 4.320 0.001 0.000 0.200 62 K C -0.412 175.848 176.600 -0.567 0.000 1.048 62 K CA 0.581 56.663 56.287 -0.341 0.000 0.966 62 K CB 0.179 32.498 32.500 -0.302 0.000 0.754 62 K HN 0.093 nan 8.250 nan 0.000 0.466 63 F N 0.753 120.647 119.950 -0.094 0.000 2.622 63 F HA 0.219 4.746 4.527 0.001 0.000 0.338 63 F C -1.924 173.920 175.800 0.073 0.000 1.334 63 F CA -2.104 55.920 58.000 0.040 0.000 1.179 63 F CB 1.507 40.620 39.000 0.189 0.000 1.471 63 F HN -0.122 nan 8.300 nan 0.000 0.576 64 P HA -0.106 nan 4.420 nan 0.000 0.223 64 P C 0.778 178.143 177.300 0.108 0.000 1.151 64 P CA 1.183 64.327 63.100 0.073 0.000 0.787 64 P CB 0.412 32.115 31.700 0.005 0.000 0.788 65 N N -0.174 118.607 118.700 0.134 0.000 2.467 65 N HA 0.079 4.819 4.740 0.001 0.000 0.184 65 N C 0.736 176.314 175.510 0.114 0.000 1.106 65 N CA 0.246 53.360 53.050 0.108 0.000 0.892 65 N CB -0.119 38.425 38.487 0.096 0.000 0.969 65 N HN 0.159 nan 8.380 nan 0.000 0.454 66 A N -0.055 122.875 122.820 0.183 0.000 2.320 66 A HA 0.614 4.934 4.320 0.001 0.000 0.334 66 A C -0.312 177.332 177.584 0.099 0.000 1.147 66 A CA -0.535 51.554 52.037 0.087 0.000 0.820 66 A CB 1.332 20.352 19.000 0.033 0.000 1.218 66 A HN -0.068 nan 8.150 nan 0.000 0.482 67 V N 1.860 121.728 119.914 -0.077 0.000 2.383 67 V HA 0.350 4.471 4.120 0.001 0.000 0.275 67 V C -1.100 174.892 176.094 -0.169 0.000 1.036 67 V CA 0.006 62.282 62.300 -0.040 0.000 0.889 67 V CB 0.213 31.988 31.823 -0.080 0.000 0.985 67 V HN 0.631 nan 8.190 nan 0.000 0.459 68 F N 5.707 125.597 119.950 -0.099 0.000 2.388 68 F HA 0.607 5.134 4.527 0.001 0.000 0.358 68 F C 0.090 175.920 175.800 0.050 0.000 1.122 68 F CA -0.455 57.486 58.000 -0.098 0.000 1.056 68 F CB 1.153 39.914 39.000 -0.399 0.000 1.155 68 F HN 0.215 nan 8.300 nan 0.000 0.461 69 L N 3.560 124.931 121.223 0.246 0.000 2.334 69 L HA 0.563 4.903 4.340 0.001 0.000 0.273 69 L C -0.361 176.584 176.870 0.126 0.000 1.013 69 L CA -1.019 53.905 54.840 0.140 0.000 0.816 69 L CB 2.208 44.275 42.059 0.013 0.000 1.278 69 L HN 0.455 nan 8.230 nan 0.000 0.431 70 K N 1.909 122.324 120.400 0.024 0.000 2.323 70 K HA 0.659 4.979 4.320 0.001 0.000 0.259 70 K C -1.657 174.824 176.600 -0.198 0.000 0.947 70 K CA -0.503 55.709 56.287 -0.124 0.000 0.819 70 K CB 1.909 34.380 32.500 -0.048 0.000 1.109 70 K HN 0.360 nan 8.250 nan 0.000 0.429 71 V N 4.030 123.757 119.914 -0.313 0.000 2.483 71 V HA 0.136 4.256 4.120 0.001 0.000 0.297 71 V C -0.627 175.364 176.094 -0.172 0.000 1.027 71 V CA -0.979 61.164 62.300 -0.261 0.000 0.855 71 V CB 1.606 33.186 31.823 -0.406 0.000 0.995 71 V HN 0.831 nan 8.190 nan 0.000 0.424 72 D N 3.373 123.722 120.400 -0.085 0.000 2.317 72 D HA 0.104 4.745 4.640 0.001 0.000 0.252 72 D C 1.202 177.510 176.300 0.013 0.000 1.174 72 D CA -0.096 53.880 54.000 -0.041 0.000 0.866 72 D CB 2.218 43.016 40.800 -0.002 0.000 1.127 72 D HN 0.469 nan 8.370 nan 0.000 0.467 73 V N 1.701 121.634 119.914 0.030 0.000 2.759 73 V HA -0.128 3.992 4.120 0.001 0.000 0.256 73 V C 1.209 177.336 176.094 0.055 0.000 1.080 73 V CA 1.252 63.593 62.300 0.067 0.000 1.101 73 V CB -0.151 31.702 31.823 0.050 0.000 0.698 73 V HN 0.387 nan 8.190 nan 0.000 0.477 74 D N 0.298 120.740 120.400 0.070 0.000 2.213 74 D HA -0.077 4.563 4.640 0.001 0.000 0.205 74 D C 2.083 178.418 176.300 0.057 0.000 0.961 74 D CA 1.467 55.518 54.000 0.085 0.000 0.853 74 D CB 0.208 41.091 40.800 0.138 0.000 0.967 74 D HN 0.735 nan 8.370 nan 0.000 0.496 75 E N 0.150 120.382 120.200 0.053 0.000 2.076 75 E HA -0.012 4.338 4.350 0.001 0.000 0.190 75 E C 0.486 177.106 176.600 0.032 0.000 0.979 75 E CA 0.464 56.895 56.400 0.053 0.000 0.807 75 E CB 0.295 30.043 29.700 0.081 0.000 0.761 75 E HN 0.129 nan 8.360 nan 0.000 0.454 76 L N 1.603 122.834 121.223 0.014 0.000 2.679 76 L HA 0.279 4.619 4.340 0.001 0.000 0.238 76 L C 0.820 177.663 176.870 -0.044 0.000 1.330 76 L CA -0.363 54.462 54.840 -0.025 0.000 0.935 76 L CB 0.982 43.007 42.059 -0.057 0.000 1.243 76 L HN -0.026 nan 8.230 nan 0.000 0.484 77 K N 0.855 121.235 120.400 -0.033 0.000 2.032 77 K HA -0.136 4.185 4.320 0.001 0.000 0.209 77 K C -0.655 175.893 176.600 -0.088 0.000 1.048 77 K CA 1.402 57.663 56.287 -0.044 0.000 0.927 77 K CB -0.653 31.831 32.500 -0.028 0.000 0.712 77 K HN 0.341 nan 8.250 nan 0.000 0.441 78 P HA -0.170 nan 4.420 nan 0.000 0.216 78 P C 1.157 178.326 177.300 -0.219 0.000 1.150 78 P CA 1.087 64.102 63.100 -0.141 0.000 0.837 78 P CB 0.013 31.641 31.700 -0.120 0.000 0.786 79 I N -0.571 119.843 120.570 -0.260 0.000 2.286 79 I HA -0.125 4.045 4.170 0.001 0.000 0.245 79 I C 2.249 178.264 176.117 -0.169 0.000 1.104 79 I CA 1.395 62.480 61.300 -0.358 0.000 1.397 79 I CB -1.988 35.627 38.000 -0.640 0.000 1.072 79 I HN -0.092 nan 8.210 nan 0.000 0.417 80 A N 0.692 123.450 122.820 -0.104 0.000 1.902 80 A HA -0.198 4.122 4.320 0.001 0.000 0.217 80 A C 2.258 179.687 177.584 -0.259 0.000 1.181 80 A CA 1.532 53.426 52.037 -0.238 0.000 0.623 80 A CB -0.626 18.303 19.000 -0.118 0.000 0.818 80 A HN 0.472 nan 8.150 nan 0.000 0.443 81 E N -0.817 119.266 120.200 -0.195 0.000 2.106 81 E HA -0.237 4.113 4.350 0.001 0.000 0.192 81 E C 2.227 178.689 176.600 -0.231 0.000 0.984 81 E CA 1.104 57.398 56.400 -0.176 0.000 0.806 81 E CB -0.172 29.447 29.700 -0.134 0.000 0.750 81 E HN 0.799 nan 8.360 nan 0.000 0.458 82 Q N 0.100 119.693 119.800 -0.345 0.000 2.112 82 Q HA -0.182 4.159 4.340 0.001 0.000 0.206 82 Q C 1.065 176.713 176.000 -0.587 0.000 0.987 82 Q CA 1.501 56.986 55.803 -0.529 0.000 0.858 82 Q CB -0.027 28.234 28.738 -0.795 0.000 0.905 82 Q HN 0.293 nan 8.270 nan 0.000 0.420 83 F N -0.173 119.667 119.950 -0.184 0.000 2.641 83 F HA 0.269 4.796 4.527 0.000 0.000 0.302 83 F C 0.463 176.139 175.800 -0.206 0.000 1.098 83 F CA -0.259 57.630 58.000 -0.186 0.000 1.318 83 F CB 0.675 39.528 39.000 -0.244 0.000 1.035 83 F HN -0.199 nan 8.300 nan 0.000 0.551 84 S N 0.686 116.331 115.700 -0.091 0.000 3.628 84 S HA -0.144 4.326 4.470 0.001 0.000 0.373 84 S C -0.041 174.493 174.600 -0.111 0.000 0.968 84 S CA -0.066 58.081 58.200 -0.088 0.000 1.215 84 S CB -1.784 61.389 63.200 -0.046 0.000 0.912 84 S HN 0.104 nan 8.310 nan 0.000 0.495 85 V N 2.030 121.826 119.914 -0.197 0.000 2.372 85 V HA 0.231 4.351 4.120 0.001 0.000 0.261 85 V C 1.043 177.056 176.094 -0.135 0.000 1.055 85 V CA 0.082 62.240 62.300 -0.237 0.000 0.930 85 V CB 1.163 32.679 31.823 -0.511 0.000 1.031 85 V HN 0.439 nan 8.190 nan 0.000 0.479 86 E N 3.082 123.236 120.200 -0.077 0.000 2.676 86 E HA 0.378 4.728 4.350 0.001 0.000 0.222 86 E C 0.263 176.865 176.600 0.003 0.000 0.968 86 E CA 0.120 56.505 56.400 -0.025 0.000 1.090 86 E CB 1.784 31.474 29.700 -0.017 0.000 1.066 86 E HN 0.676 nan 8.360 nan 0.000 0.496 87 A N 1.058 123.865 122.820 -0.020 0.000 2.393 87 A HA 0.815 5.135 4.320 0.001 0.000 0.306 87 A C -0.593 176.963 177.584 -0.047 0.000 1.050 87 A CA -0.491 51.543 52.037 -0.005 0.000 0.724 87 A CB 1.226 20.227 19.000 0.001 0.000 1.248 87 A HN 0.054 nan 8.150 nan 0.000 0.424 88 M N 3.437 123.003 119.600 -0.056 0.000 2.457 88 M HA 0.452 4.932 4.480 0.001 0.000 0.300 88 M C -2.586 173.637 176.300 -0.128 0.000 1.141 88 M CA -1.842 53.373 55.300 -0.142 0.000 0.901 88 M CB 3.166 35.625 32.600 -0.234 0.000 1.687 88 M HN 0.497 nan 8.290 nan 0.000 0.449 89 P HA 0.218 nan 4.420 nan 0.000 0.278 89 P C -1.104 175.978 177.300 -0.364 0.000 1.238 89 P CA -0.249 62.635 63.100 -0.360 0.000 0.794 89 P CB 0.803 32.204 31.700 -0.499 0.000 0.955 90 T N 3.195 117.512 114.554 -0.396 0.000 2.792 90 T HA 0.498 4.849 4.350 0.001 0.000 0.280 90 T C -0.523 173.966 174.700 -0.352 0.000 0.990 90 T CA -0.064 61.899 62.100 -0.228 0.000 0.960 90 T CB 0.074 68.891 68.868 -0.086 0.000 0.939 90 T HN 0.106 nan 8.240 nan 0.000 0.439 91 F N 3.098 123.082 119.950 0.056 0.000 2.404 91 F HA 0.607 5.134 4.527 0.000 0.000 0.354 91 F C -0.054 175.766 175.800 0.033 0.000 1.122 91 F CA -1.076 56.914 58.000 -0.016 0.000 1.080 91 F CB 1.015 40.015 39.000 -0.000 0.000 1.131 91 F HN 0.272 nan 8.300 nan 0.000 0.471 92 L N 4.290 125.553 121.223 0.067 0.000 2.322 92 L HA 0.641 4.982 4.340 0.001 0.000 0.281 92 L C -1.487 175.282 176.870 -0.169 0.000 1.014 92 L CA -0.368 54.493 54.840 0.036 0.000 0.815 92 L CB 0.808 42.869 42.059 0.003 0.000 1.247 92 L HN 0.352 nan 8.230 nan 0.000 0.421 93 F N 5.640 125.521 119.950 -0.114 0.000 2.411 93 F HA 0.616 5.144 4.527 0.001 0.000 0.352 93 F C 0.149 175.826 175.800 -0.204 0.000 1.123 93 F CA -0.333 57.553 58.000 -0.190 0.000 1.044 93 F CB 1.508 40.326 39.000 -0.304 0.000 1.135 93 F HN 0.276 nan 8.300 nan 0.000 0.461 94 M N 3.437 123.003 119.600 -0.056 0.000 2.518 94 M HA 0.452 4.932 4.480 0.001 0.000 0.300 94 M C -1.173 175.096 176.300 -0.050 0.000 1.175 94 M CA -0.816 54.452 55.300 -0.052 0.000 0.890 94 M CB 3.049 35.615 32.600 -0.056 0.000 1.710 94 M HN 0.549 nan 8.290 nan 0.000 0.453 95 K N 2.040 122.425 120.400 -0.025 0.000 2.588 95 K HA 0.245 4.565 4.320 0.001 0.000 0.250 95 K C -1.038 175.560 176.600 -0.003 0.000 0.972 95 K CA -0.150 56.125 56.287 -0.020 0.000 0.821 95 K CB 1.268 33.762 32.500 -0.010 0.000 1.249 95 K HN 0.773 nan 8.250 nan 0.000 0.442 96 E N 2.156 122.351 120.200 -0.008 0.000 2.297 96 E HA -0.273 4.078 4.350 0.001 0.000 0.228 96 E C 0.440 177.052 176.600 0.021 0.000 1.213 96 E CA 0.799 57.200 56.400 0.002 0.000 0.712 96 E CB -1.400 28.303 29.700 0.005 0.000 1.202 96 E HN 1.137 nan 8.360 nan 0.000 0.376 97 G N 0.266 109.086 108.800 0.034 0.000 2.184 97 G HA2 -0.333 3.627 3.960 0.001 0.000 0.264 97 G HA3 -0.333 3.627 3.960 0.001 0.000 0.264 97 G C -0.216 174.739 174.900 0.092 0.000 0.975 97 G CA 0.331 45.476 45.100 0.074 0.000 0.642 97 G HN 0.438 nan 8.290 nan 0.000 0.536 98 D N 0.199 120.637 120.400 0.063 0.000 2.391 98 D HA 0.523 5.163 4.640 0.001 0.000 0.245 98 D C 0.413 176.740 176.300 0.044 0.000 1.069 98 D CA -0.432 53.603 54.000 0.059 0.000 0.831 98 D CB 1.671 42.493 40.800 0.037 0.000 1.204 98 D HN 0.154 nan 8.370 nan 0.000 0.503 99 V N 5.985 125.937 119.914 0.063 0.000 2.479 99 V HA 0.108 4.228 4.120 0.001 0.000 0.281 99 V C 1.387 177.476 176.094 -0.009 0.000 1.031 99 V CA 0.046 62.362 62.300 0.027 0.000 1.038 99 V CB 1.038 32.898 31.823 0.061 0.000 0.981 99 V HN 0.507 nan 8.190 nan 0.000 0.478 100 K N 2.142 122.501 120.400 -0.069 0.000 2.276 100 K HA 0.292 4.613 4.320 0.001 0.000 0.198 100 K C 0.236 176.700 176.600 -0.227 0.000 1.052 100 K CA 0.355 56.538 56.287 -0.173 0.000 0.984 100 K CB 0.428 32.713 32.500 -0.357 0.000 0.836 100 K HN 0.713 nan 8.250 nan 0.000 0.490 101 D N -0.610 119.688 120.400 -0.170 0.000 2.710 101 D HA 0.313 4.953 4.640 0.001 0.000 0.276 101 D C -1.267 175.108 176.300 0.126 0.000 1.267 101 D CA -0.416 53.504 54.000 -0.133 0.000 0.772 101 D CB 1.622 42.129 40.800 -0.489 0.000 1.299 101 D HN -0.179 nan 8.370 nan 0.000 0.421 102 R N 0.213 120.795 120.500 0.137 0.000 2.668 102 R HA 0.653 4.993 4.340 0.001 0.000 0.272 102 R C -1.280 175.170 176.300 0.251 0.000 1.019 102 R CA -0.930 55.319 56.100 0.248 0.000 0.894 102 R CB 2.401 32.783 30.300 0.135 0.000 1.228 102 R HN 0.095 nan 8.270 nan 0.000 0.460 103 V N 2.621 122.755 119.914 0.367 0.000 2.487 103 V HA 0.394 4.514 4.120 0.001 0.000 0.298 103 V C -0.494 175.786 176.094 0.311 0.000 1.028 103 V CA -0.807 61.693 62.300 0.332 0.000 0.860 103 V CB 2.031 34.098 31.823 0.407 0.000 0.991 103 V HN 0.446 nan 8.190 nan 0.000 0.427 104 V N 4.351 124.382 119.914 0.195 0.000 2.357 104 V HA 0.952 5.073 4.120 0.001 0.000 0.284 104 V C 0.603 176.777 176.094 0.133 0.000 1.018 104 V CA 0.478 62.857 62.300 0.130 0.000 0.841 104 V CB 0.726 32.593 31.823 0.073 0.000 0.991 104 V HN 1.356 nan 8.190 nan 0.000 0.437 105 G N 4.179 113.056 108.800 0.129 0.000 2.603 105 G HA2 0.263 4.223 3.960 0.001 0.000 0.686 105 G HA3 0.263 4.223 3.960 0.001 0.000 0.686 105 G C -0.038 174.984 174.900 0.204 0.000 1.286 105 G CA -0.310 44.863 45.100 0.122 0.000 0.871 105 G HN 1.603 nan 8.290 nan 0.000 0.568 106 A N 0.122 123.033 122.820 0.152 0.000 3.063 106 A HA 0.588 4.908 4.320 0.001 0.000 0.263 106 A C 0.679 178.334 177.584 0.119 0.000 1.736 106 A CA 0.075 52.209 52.037 0.163 0.000 1.408 106 A CB -0.942 18.124 19.000 0.111 0.000 1.108 106 A HN 0.979 nan 8.150 nan 0.000 0.621 107 I N 1.231 121.875 120.570 0.124 0.000 2.361 107 I HA 0.137 4.308 4.170 0.001 0.000 0.282 107 I C 0.927 177.064 176.117 0.034 0.000 1.075 107 I CA -0.380 60.964 61.300 0.073 0.000 1.205 107 I CB 0.983 39.028 38.000 0.076 0.000 1.406 107 I HN 0.456 nan 8.210 nan 0.000 0.481 108 K N 3.535 123.951 120.400 0.026 0.000 2.032 108 K HA -0.227 4.093 4.320 0.001 0.000 0.209 108 K C 1.808 178.409 176.600 0.002 0.000 1.048 108 K CA 2.097 58.386 56.287 0.004 0.000 0.927 108 K CB 0.001 32.512 32.500 0.019 0.000 0.712 108 K HN 0.662 nan 8.250 nan 0.000 0.441 109 E N 1.306 121.513 120.200 0.013 0.000 2.077 109 E HA -0.230 4.120 4.350 0.001 0.000 0.193 109 E C 1.917 178.522 176.600 0.009 0.000 0.989 109 E CA 1.501 57.908 56.400 0.012 0.000 0.800 109 E CB -0.261 29.447 29.700 0.014 0.000 0.746 109 E HN 0.368 nan 8.360 nan 0.000 0.452 110 E N -0.002 120.205 120.200 0.012 0.000 2.072 110 E HA -0.156 4.194 4.350 0.001 0.000 0.191 110 E C 1.990 178.600 176.600 0.017 0.000 0.985 110 E CA 0.840 57.248 56.400 0.012 0.000 0.801 110 E CB -0.073 29.646 29.700 0.031 0.000 0.750 110 E HN 0.309 nan 8.360 nan 0.000 0.452 111 L N 0.898 122.125 121.223 0.006 0.000 2.017 111 L HA -0.165 4.176 4.340 0.001 0.000 0.208 111 L C 2.280 179.180 176.870 0.050 0.000 1.073 111 L CA 2.195 57.038 54.840 0.004 0.000 0.745 111 L CB -0.888 41.026 42.059 -0.242 0.000 0.894 111 L HN 0.103 nan 8.230 nan 0.000 0.432 112 T N -0.023 114.542 114.554 0.018 0.000 2.708 112 T HA -0.174 4.177 4.350 0.001 0.000 0.266 112 T C 1.909 176.623 174.700 0.024 0.000 1.037 112 T CA 1.443 63.567 62.100 0.039 0.000 1.146 112 T CB -0.646 68.249 68.868 0.045 0.000 0.865 112 T HN 0.535 nan 8.240 nan 0.000 0.435 113 A N 1.693 124.515 122.820 0.004 0.000 1.902 113 A HA -0.126 4.195 4.320 0.001 0.000 0.217 113 A C 2.274 179.809 177.584 -0.082 0.000 1.181 113 A CA 1.575 53.595 52.037 -0.028 0.000 0.623 113 A CB -0.407 18.573 19.000 -0.033 0.000 0.818 113 A HN 0.455 nan 8.150 nan 0.000 0.443 114 K N -0.560 119.789 120.400 -0.086 0.000 2.155 114 K HA 0.016 4.336 4.320 0.001 0.000 0.203 114 K C 1.862 178.391 176.600 -0.118 0.000 1.052 114 K CA 1.064 57.225 56.287 -0.210 0.000 0.948 114 K CB -0.243 32.040 32.500 -0.362 0.000 0.728 114 K HN 0.297 nan 8.250 nan 0.000 0.448 115 V N 1.000 120.964 119.914 0.083 0.000 2.295 115 V HA -0.213 3.908 4.120 0.001 0.000 0.246 115 V C 2.380 178.260 176.094 -0.356 0.000 1.049 115 V CA 2.293 64.598 62.300 0.007 0.000 1.024 115 V CB -0.971 30.787 31.823 -0.108 0.000 0.648 115 V HN 0.497 nan 8.190 nan 0.000 0.447 116 G N -0.301 108.314 108.800 -0.309 0.000 2.440 116 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 116 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 116 G C 1.582 176.427 174.900 -0.093 0.000 1.154 116 G CA 1.252 46.266 45.100 -0.143 0.000 0.767 116 G HN 0.441 nan 8.290 nan 0.000 0.552 117 L N -0.178 120.944 121.223 -0.169 0.000 2.005 117 L HA 0.004 4.345 4.340 0.001 0.000 0.207 117 L C 2.549 179.257 176.870 -0.269 0.000 1.072 117 L CA 1.914 56.598 54.840 -0.259 0.000 0.744 117 L CB -0.668 41.131 42.059 -0.433 0.000 0.895 117 L HN 0.261 nan 8.230 nan 0.000 0.433 118 H N -0.758 118.239 119.070 -0.121 0.000 2.502 118 H HA 0.200 4.757 4.556 0.001 0.000 0.283 118 H C 2.059 177.367 175.328 -0.033 0.000 1.015 118 H CA 0.948 56.950 56.048 -0.078 0.000 1.298 118 H CB -0.052 29.660 29.762 -0.083 0.000 1.411 118 H HN 0.518 nan 8.280 nan 0.000 0.556 119 A N 0.820 123.662 122.820 0.037 0.000 2.016 119 A HA 0.114 4.434 4.320 0.001 0.000 0.217 119 A C 2.477 180.120 177.584 0.098 0.000 1.162 119 A CA 1.049 53.116 52.037 0.050 0.000 0.662 119 A CB -0.273 18.715 19.000 -0.021 0.000 0.812 119 A HN 0.360 nan 8.150 nan 0.000 0.450 120 A N -0.460 122.405 122.820 0.075 0.000 2.169 120 A HA 0.556 4.877 4.320 0.001 0.000 0.212 120 A C 1.367 178.978 177.584 0.044 0.000 1.153 120 A CA 0.668 52.749 52.037 0.074 0.000 0.756 120 A CB -0.617 18.421 19.000 0.063 0.000 0.813 120 A HN 0.903 nan 8.150 nan 0.000 0.471 121 A N -0.495 122.346 122.820 0.036 0.000 2.444 121 A HA 0.553 4.874 4.320 0.001 0.000 0.273 121 A C 0.292 177.898 177.584 0.036 0.000 1.136 121 A CA 1.011 53.066 52.037 0.030 0.000 0.799 121 A CB -0.552 18.473 19.000 0.041 0.000 1.081 121 A HN 1.544 nan 8.150 nan 0.000 0.509 122 Q N 0.000 119.817 119.800 0.028 0.000 2.315 122 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 122 Q CA 0.000 nan 55.803 nan 0.000 1.022 122 Q CB 0.000 nan 28.738 nan 0.000 1.108 122 Q HN 0.000 nan 8.270 nan 0.000 0.481