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 2x9s_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.730 176.600 0.217 0.000 0.988 11 K CA 0.000 56.338 56.287 0.086 0.000 0.838 11 K CB 0.000 32.550 32.500 0.083 0.000 1.064 12 F N 2.964 122.917 119.950 0.005 0.000 2.777 12 F HA 0.145 4.672 4.527 0.000 0.000 0.291 12 F C 1.626 177.430 175.800 0.006 0.000 1.187 12 F CA -1.050 56.958 58.000 0.013 0.000 1.406 12 F CB -0.146 38.869 39.000 0.025 0.000 0.982 12 F HN 0.672 nan 8.300 nan 0.000 0.509 13 R N 0.218 120.860 120.500 0.237 0.000 2.442 13 R HA -0.365 3.975 4.340 0.000 0.000 0.192 13 R C 1.303 177.553 176.300 -0.083 0.000 0.989 13 R CA 2.250 58.386 56.100 0.059 0.000 0.362 13 R CB -1.633 28.695 30.300 0.046 0.000 0.682 13 R HN 0.287 nan 8.270 nan 0.000 0.252 14 V N -1.027 118.852 119.914 -0.059 0.000 0.631 14 V HA -0.463 3.657 4.120 0.000 0.000 0.092 14 V C 1.182 177.211 176.094 -0.109 0.000 1.502 14 V CA 3.057 65.301 62.300 -0.093 0.000 3.284 14 V CB -1.216 30.507 31.823 -0.166 0.000 0.547 14 V HN 0.783 nan 8.190 nan 0.000 0.554 15 R N 0.462 120.867 120.500 -0.159 0.000 3.826 15 R HA -0.306 4.034 4.340 0.000 0.000 0.295 15 R C 0.856 177.073 176.300 -0.138 0.000 1.200 15 R CA 0.951 56.963 56.100 -0.145 0.000 0.818 15 R CB -1.956 28.286 30.300 -0.096 0.000 1.216 15 R HN 1.056 nan 8.270 nan 0.000 0.513 16 N N 1.205 119.811 118.700 -0.157 0.000 2.334 16 N HA -0.275 4.465 4.740 0.000 0.000 0.187 16 N C 1.367 176.784 175.510 -0.155 0.000 1.016 16 N CA 1.832 54.802 53.050 -0.134 0.000 0.879 16 N CB -0.314 38.089 38.487 -0.139 0.000 0.965 16 N HN 0.648 nan 8.380 nan 0.000 0.438 17 R N 0.361 120.739 120.500 -0.202 0.000 2.241 17 R HA 0.038 4.378 4.340 0.000 0.000 0.224 17 R C 1.633 177.860 176.300 -0.121 0.000 1.101 17 R CA 1.072 57.060 56.100 -0.186 0.000 0.995 17 R CB -0.731 29.442 30.300 -0.212 0.000 0.870 17 R HN 0.305 nan 8.270 nan 0.000 0.463 18 I N 1.455 121.964 120.570 -0.101 0.000 2.700 18 I HA -0.178 3.992 4.170 0.000 0.000 0.261 18 I C 1.750 177.832 176.117 -0.059 0.000 1.219 18 I CA 1.057 62.314 61.300 -0.072 0.000 1.463 18 I CB -0.216 37.749 38.000 -0.059 0.000 1.092 18 I HN 0.185 nan 8.210 nan 0.000 0.452 19 K N 1.860 122.222 120.400 -0.064 0.000 3.077 19 K HA -0.034 4.286 4.320 0.000 0.000 0.269 19 K C 0.138 176.712 176.600 -0.043 0.000 0.973 19 K CA -0.004 56.255 56.287 -0.047 0.000 1.162 19 K CB -0.006 32.467 32.500 -0.044 0.000 1.079 19 K HN -0.003 nan 8.250 nan 0.000 0.456 20 R N 1.214 121.687 120.500 -0.046 0.000 3.570 20 R HA 0.106 4.446 4.340 0.000 0.000 0.233 20 R C -0.902 175.383 176.300 -0.026 0.000 1.492 20 R CA -0.018 56.058 56.100 -0.039 0.000 1.504 20 R CB 0.360 30.631 30.300 -0.048 0.000 1.314 20 R HN 0.011 nan 8.270 nan 0.000 0.687 21 T N 0.189 114.731 114.554 -0.019 0.000 2.801 21 T HA 0.635 4.985 4.350 0.000 0.000 0.306 21 T C 0.733 175.428 174.700 -0.009 0.000 1.020 21 T CA 0.018 62.110 62.100 -0.014 0.000 0.948 21 T CB 1.595 70.456 68.868 -0.012 0.000 0.962 21 T HN 0.652 nan 8.240 nan 0.000 0.465 22 G N 3.164 111.960 108.800 -0.007 0.000 2.104 22 G HA2 0.331 4.291 3.960 0.000 0.000 0.055 22 G HA3 0.331 4.291 3.960 0.000 0.000 0.055 22 G C -1.039 173.859 174.900 -0.003 0.000 0.815 22 G CA -0.748 44.350 45.100 -0.003 0.000 1.125 22 G HN 0.694 nan 8.290 nan 0.000 0.379 23 R N -1.530 118.970 120.500 0.000 0.000 3.062 23 R HA 0.482 4.822 4.340 0.000 0.000 0.279 23 R C -1.459 174.845 176.300 0.006 0.000 1.003 23 R CA -0.759 55.342 56.100 0.000 0.000 0.872 23 R CB 0.575 30.876 30.300 0.002 0.000 1.280 23 R HN 1.121 nan 8.270 nan 0.000 0.516 24 L N 1.578 122.805 121.223 0.005 0.000 2.895 24 L HA -0.180 4.160 4.340 0.000 0.000 0.661 24 L C -0.482 176.397 176.870 0.015 0.000 1.020 24 L CA 1.004 55.851 54.840 0.012 0.000 1.342 24 L CB -1.102 40.970 42.059 0.021 0.000 1.851 24 L HN 0.741 nan 8.230 nan 0.000 0.881 25 R N 4.116 124.618 120.500 0.002 0.000 2.229 25 R HA 0.463 4.803 4.340 0.000 0.000 0.328 25 R C -0.047 176.253 176.300 -0.000 0.000 1.009 25 R CA -0.761 55.332 56.100 -0.010 0.000 0.864 25 R CB 1.024 31.299 30.300 -0.042 0.000 1.085 25 R HN 0.461 nan 8.270 nan 0.000 0.453 26 L N 4.849 126.084 121.223 0.020 0.000 2.302 26 L HA 0.246 4.586 4.340 0.000 0.000 0.285 26 L C -0.814 176.027 176.870 -0.048 0.000 1.090 26 L CA 0.428 55.300 54.840 0.053 0.000 0.866 26 L CB 0.934 43.099 42.059 0.177 0.000 1.244 26 L HN 0.610 nan 8.230 nan 0.000 0.435 27 S N 4.034 119.707 115.700 -0.045 0.000 2.475 27 S HA 0.573 5.043 4.470 0.000 0.000 0.281 27 S C -0.233 174.360 174.600 -0.012 0.000 1.198 27 S CA -0.490 57.655 58.200 -0.092 0.000 1.063 27 S CB 1.001 64.156 63.200 -0.075 0.000 0.972 27 S HN 0.456 nan 8.310 nan 0.000 0.486 28 V N 5.839 125.726 119.914 -0.044 0.000 2.850 28 V HA 0.602 4.722 4.120 0.000 0.000 0.315 28 V C -0.514 175.720 176.094 0.233 0.000 1.064 28 V CA -0.840 61.530 62.300 0.117 0.000 0.979 28 V CB 1.588 33.490 31.823 0.131 0.000 1.039 28 V HN 0.886 nan 8.190 nan 0.000 0.452 29 F N 3.247 123.270 119.950 0.123 0.000 2.828 29 F HA 0.613 5.140 4.527 0.000 0.000 0.355 29 F C -0.208 175.719 175.800 0.212 0.000 1.200 29 F CA -1.031 57.051 58.000 0.136 0.000 1.062 29 F CB 1.044 40.105 39.000 0.102 0.000 1.351 29 F HN 0.487 nan 8.300 nan 0.000 0.504 30 R N 3.835 124.540 120.500 0.342 0.000 2.357 30 R HA 0.484 4.824 4.340 0.000 0.000 0.296 30 R C -1.128 175.117 176.300 -0.091 0.000 1.052 30 R CA 0.128 56.285 56.100 0.097 0.000 0.988 30 R CB 1.574 31.965 30.300 0.152 0.000 1.025 30 R HN 0.537 nan 8.270 nan 0.000 0.469 31 S N 3.018 118.613 115.700 -0.175 0.000 2.568 31 S HA 0.358 4.828 4.470 0.000 0.000 0.293 31 S C 1.070 175.628 174.600 -0.070 0.000 1.089 31 S CA -0.845 57.237 58.200 -0.196 0.000 0.945 31 S CB 0.978 63.999 63.200 -0.297 0.000 1.077 31 S HN 0.688 nan 8.310 nan 0.000 0.485 32 L N 2.564 123.761 121.223 -0.044 0.000 2.081 32 L HA -0.159 4.181 4.340 0.000 0.000 0.212 32 L C 2.246 179.096 176.870 -0.033 0.000 1.080 32 L CA 1.496 56.323 54.840 -0.022 0.000 0.754 32 L CB -0.265 41.785 42.059 -0.016 0.000 0.893 32 L HN 0.664 nan 8.230 nan 0.000 0.433 33 K N -2.002 118.348 120.400 -0.083 0.000 2.157 33 K HA 0.132 4.452 4.320 0.000 0.000 0.207 33 K C 0.855 177.521 176.600 0.110 0.000 1.030 33 K CA 0.348 56.605 56.287 -0.050 0.000 0.965 33 K CB 0.163 32.510 32.500 -0.255 0.000 0.877 33 K HN 0.358 nan 8.250 nan 0.000 0.460 34 H N -1.155 117.836 119.070 -0.132 0.000 3.463 34 H HA 0.535 5.091 4.556 0.000 0.000 0.213 34 H C -0.729 174.459 175.328 -0.234 0.000 1.629 34 H CA -1.124 54.783 56.048 -0.235 0.000 1.681 34 H CB 1.778 31.279 29.762 -0.435 0.000 1.239 34 H HN -0.051 nan 8.280 nan 0.000 0.948 35 I N 0.923 121.382 120.570 -0.185 0.000 2.710 35 I HA 0.109 4.279 4.170 0.000 0.000 0.283 35 I C -1.798 174.251 176.117 -0.114 0.000 1.355 35 I CA -0.375 60.877 61.300 -0.079 0.000 1.094 35 I CB 0.551 38.542 38.000 -0.014 0.000 1.365 35 I HN 0.414 nan 8.210 nan 0.000 0.435 36 Y N 5.853 126.166 120.300 0.020 0.000 2.545 36 Y HA 0.920 5.470 4.550 0.000 0.000 0.324 36 Y C 0.397 176.380 175.900 0.137 0.000 1.220 36 Y CA -0.992 57.166 58.100 0.097 0.000 1.290 36 Y CB 1.521 40.076 38.460 0.158 0.000 1.355 36 Y HN 0.610 nan 8.280 nan 0.000 0.516 37 A N 1.145 124.143 122.820 0.297 0.000 2.560 37 A HA 0.583 4.903 4.320 0.000 0.000 0.300 37 A C -1.733 175.942 177.584 0.152 0.000 1.062 37 A CA -0.935 51.223 52.037 0.202 0.000 0.767 37 A CB 1.089 20.195 19.000 0.176 0.000 1.288 37 A HN 0.728 nan 8.150 nan 0.000 0.396 38 Q N 2.120 121.988 119.800 0.113 0.000 2.305 38 Q HA 0.721 5.061 4.340 0.000 0.000 0.271 38 Q C -1.445 174.589 176.000 0.055 0.000 1.046 38 Q CA -0.737 55.114 55.803 0.081 0.000 0.798 38 Q CB 2.049 30.829 28.738 0.070 0.000 1.286 38 Q HN 0.607 nan 8.270 nan 0.000 0.435 39 I N 4.174 124.776 120.570 0.053 0.000 2.294 39 I HA 0.231 4.401 4.170 0.000 0.000 0.295 39 I C -0.310 175.822 176.117 0.025 0.000 1.098 39 I CA -0.315 61.010 61.300 0.042 0.000 1.277 39 I CB 0.214 38.243 38.000 0.049 0.000 1.434 39 I HN 0.538 nan 8.210 nan 0.000 0.498 40 I N 5.344 125.921 120.570 0.011 0.000 2.566 40 I HA 0.233 4.403 4.170 0.000 0.000 0.303 40 I C -0.176 175.939 176.117 -0.002 0.000 0.983 40 I CA -0.398 60.903 61.300 0.000 0.000 1.235 40 I CB 1.566 39.557 38.000 -0.014 0.000 1.386 40 I HN 0.470 nan 8.210 nan 0.000 0.494 41 D N 3.543 123.941 120.400 -0.003 0.000 2.420 41 D HA 0.296 4.936 4.640 0.000 0.000 0.255 41 D C -0.584 175.711 176.300 -0.009 0.000 1.185 41 D CA -0.418 53.579 54.000 -0.004 0.000 0.904 41 D CB 0.835 41.636 40.800 0.001 0.000 1.102 41 D HN 0.355 nan 8.370 nan 0.000 0.534 42 D N 1.504 121.896 120.400 -0.015 0.000 2.228 42 D HA 0.134 4.774 4.640 0.000 0.000 0.259 42 D C 0.511 176.803 176.300 -0.013 0.000 1.249 42 D CA 0.052 54.042 54.000 -0.017 0.000 0.997 42 D CB 0.239 41.025 40.800 -0.024 0.000 1.151 42 D HN 0.499 nan 8.370 nan 0.000 0.536 43 E N -1.392 118.800 120.200 -0.014 0.000 3.253 43 E HA -0.317 4.033 4.350 0.000 0.000 0.284 43 E C 0.254 176.848 176.600 -0.009 0.000 0.958 43 E CA 0.947 57.340 56.400 -0.011 0.000 0.917 43 E CB -0.542 29.152 29.700 -0.009 0.000 1.466 43 E HN 0.366 nan 8.360 nan 0.000 0.455 44 K N -2.031 118.363 120.400 -0.009 0.000 2.552 44 K HA 0.120 4.440 4.320 0.000 0.000 0.196 44 K C 0.622 177.217 176.600 -0.008 0.000 1.785 44 K CA 0.294 56.577 56.287 -0.007 0.000 1.076 44 K CB 1.236 33.733 32.500 -0.004 0.000 1.559 44 K HN 0.131 nan 8.250 nan 0.000 0.591 45 G N 2.629 111.422 108.800 -0.011 0.000 2.371 45 G HA2 -0.226 3.734 3.960 0.000 0.000 0.299 45 G HA3 -0.226 3.734 3.960 0.000 0.000 0.299 45 G C -0.244 174.650 174.900 -0.011 0.000 1.014 45 G CA 0.633 45.725 45.100 -0.014 0.000 1.097 45 G HN 0.081 nan 8.290 nan 0.000 0.512 46 V N -0.722 119.188 119.914 -0.008 0.000 3.007 46 V HA 0.729 4.849 4.120 0.000 0.000 0.311 46 V C 0.335 176.428 176.094 -0.001 0.000 1.120 46 V CA -0.683 61.615 62.300 -0.003 0.000 0.980 46 V CB 2.345 34.168 31.823 -0.000 0.000 1.033 46 V HN 0.346 nan 8.190 nan 0.000 0.429 47 T N 3.435 117.992 114.554 0.004 0.000 2.795 47 T HA 0.503 4.853 4.350 0.000 0.000 0.282 47 T C 0.400 175.109 174.700 0.015 0.000 0.980 47 T CA -0.153 61.953 62.100 0.010 0.000 1.012 47 T CB 1.534 70.410 68.868 0.015 0.000 0.936 47 T HN 0.382 nan 8.240 nan 0.000 0.457 48 L N 3.541 124.775 121.223 0.019 0.000 2.425 48 L HA 0.367 4.707 4.340 0.000 0.000 0.215 48 L C 0.143 177.028 176.870 0.026 0.000 1.065 48 L CA 0.739 55.591 54.840 0.020 0.000 0.842 48 L CB 0.478 42.548 42.059 0.018 0.000 1.033 48 L HN 0.431 nan 8.230 nan 0.000 0.474 49 V N -1.212 118.721 119.914 0.032 0.000 2.888 49 V HA 0.694 4.814 4.120 0.000 0.000 0.309 49 V C -0.861 175.263 176.094 0.050 0.000 1.114 49 V CA -0.704 61.619 62.300 0.038 0.000 0.940 49 V CB 1.975 33.821 31.823 0.039 0.000 1.021 49 V HN 0.157 nan 8.190 nan 0.000 0.426 50 S N 1.611 117.344 115.700 0.054 0.000 2.546 50 S HA 0.963 5.433 4.470 0.000 0.000 0.274 50 S C -0.688 173.954 174.600 0.069 0.000 1.121 50 S CA -0.414 57.829 58.200 0.072 0.000 0.887 50 S CB 2.282 65.529 63.200 0.079 0.000 1.094 50 S HN 1.834 nan 8.310 nan 0.000 0.474 51 A N 1.678 124.548 122.820 0.084 0.000 2.547 51 A HA 0.722 5.042 4.320 0.000 0.000 0.279 51 A C -0.248 177.371 177.584 0.058 0.000 1.088 51 A CA -0.636 51.436 52.037 0.058 0.000 0.796 51 A CB 0.802 19.829 19.000 0.044 0.000 1.308 51 A HN 0.719 nan 8.150 nan 0.000 0.415 52 S N 0.416 116.134 115.700 0.030 0.000 2.669 52 S HA 0.562 5.032 4.470 0.000 0.000 0.270 52 S C 1.436 175.919 174.600 -0.195 0.000 1.225 52 S CA 0.162 58.322 58.200 -0.067 0.000 0.991 52 S CB 1.589 64.768 63.200 -0.036 0.000 0.987 52 S HN 0.996 nan 8.310 nan 0.000 0.552 53 S N 0.028 115.491 115.700 -0.395 0.000 2.272 53 S HA 0.128 4.598 4.470 0.000 0.000 0.161 53 S C 1.366 175.708 174.600 -0.429 0.000 1.293 53 S CA 0.184 58.161 58.200 -0.371 0.000 2.027 53 S CB -0.560 62.395 63.200 -0.408 0.000 0.565 53 S HN 0.509 nan 8.310 nan 0.000 0.364 54 L N 1.669 122.432 121.223 -0.767 0.000 2.610 54 L HA 0.222 4.561 4.340 0.000 0.000 0.232 54 L C 2.121 178.738 176.870 -0.422 0.000 1.149 54 L CA 1.021 55.432 54.840 -0.716 0.000 0.872 54 L CB -1.683 39.683 42.059 -1.155 0.000 0.992 54 L HN 0.605 nan 8.230 nan 0.000 0.447 55 A N -0.726 121.901 122.820 -0.321 0.000 2.278 55 A HA 0.078 4.398 4.320 0.000 0.000 0.212 55 A C 1.778 179.329 177.584 -0.055 0.000 1.213 55 A CA 0.278 52.269 52.037 -0.076 0.000 0.840 55 A CB -0.077 18.954 19.000 0.052 0.000 0.866 55 A HN 0.423 nan 8.150 nan 0.000 0.489 56 L N -2.470 118.688 121.223 -0.108 0.000 3.217 56 L HA 0.308 4.648 4.340 0.000 0.000 0.288 56 L C -1.027 175.794 176.870 -0.082 0.000 1.202 56 L CA -0.295 54.506 54.840 -0.066 0.000 1.027 56 L CB 0.422 42.445 42.059 -0.060 0.000 1.427 56 L HN 0.007 nan 8.230 nan 0.000 0.600 57 K N 1.033 121.361 120.400 -0.121 0.000 7.314 57 K HA -0.129 4.191 4.320 0.000 0.000 0.694 57 K C -1.043 175.487 176.600 -0.117 0.000 2.568 57 K CA 0.878 57.095 56.287 -0.116 0.000 1.889 57 K CB -1.051 31.407 32.500 -0.069 0.000 2.060 57 K HN 0.325 nan 8.250 nan 0.000 0.284 58 L N 0.121 121.264 121.223 -0.134 0.000 3.041 58 L HA 0.424 4.764 4.340 0.000 0.000 0.278 58 L C 0.205 177.015 176.870 -0.100 0.000 1.051 58 L CA -0.589 54.185 54.840 -0.111 0.000 0.957 58 L CB 0.995 42.979 42.059 -0.125 0.000 1.538 58 L HN 0.669 nan 8.230 nan 0.000 0.393 59 K N -0.377 119.976 120.400 -0.078 0.000 2.186 59 K HA 0.114 4.434 4.320 0.000 0.000 0.250 59 K C 0.694 177.256 176.600 -0.064 0.000 1.044 59 K CA 1.503 57.753 56.287 -0.062 0.000 0.795 59 K CB -0.116 32.353 32.500 -0.052 0.000 1.052 59 K HN 0.818 nan 8.250 nan 0.000 0.535 60 G N 0.059 108.831 108.800 -0.046 0.000 3.044 60 G HA2 -0.062 3.898 3.960 0.000 0.000 0.223 60 G HA3 -0.062 3.898 3.960 0.000 0.000 0.223 60 G C 0.619 175.500 174.900 -0.031 0.000 1.123 60 G CA -0.155 44.923 45.100 -0.037 0.000 0.765 60 G HN 0.550 nan 8.290 nan 0.000 0.546 61 N N 0.214 118.893 118.700 -0.035 0.000 2.285 61 N HA 0.171 4.911 4.740 0.000 0.000 0.278 61 N C 1.001 176.491 175.510 -0.033 0.000 1.289 61 N CA 0.067 53.098 53.050 -0.031 0.000 0.934 61 N CB 0.664 39.131 38.487 -0.034 0.000 1.048 61 N HN -0.127 nan 8.380 nan 0.000 0.499 62 K N -0.818 119.562 120.400 -0.034 0.000 2.431 62 K HA 0.071 4.391 4.320 0.000 0.000 0.213 62 K C 1.960 178.534 176.600 -0.043 0.000 1.258 62 K CA 0.989 57.256 56.287 -0.033 0.000 0.845 62 K CB -1.069 31.416 32.500 -0.025 0.000 1.498 62 K HN 0.699 nan 8.250 nan 0.000 0.451 63 T N 0.643 115.167 114.554 -0.050 0.000 2.701 63 T HA -0.102 4.248 4.350 0.000 0.000 0.263 63 T C 1.771 176.438 174.700 -0.056 0.000 1.040 63 T CA 1.331 63.393 62.100 -0.063 0.000 1.147 63 T CB -0.328 68.493 68.868 -0.079 0.000 0.865 63 T HN 0.011 nan 8.240 nan 0.000 0.426 64 E N 1.105 121.275 120.200 -0.050 0.000 2.097 64 E HA -0.079 4.271 4.350 0.000 0.000 0.196 64 E C 2.337 178.909 176.600 -0.046 0.000 1.000 64 E CA 1.086 57.458 56.400 -0.045 0.000 0.804 64 E CB -0.921 28.755 29.700 -0.040 0.000 0.740 64 E HN 0.430 nan 8.360 nan 0.000 0.454 65 V N 0.766 120.649 119.914 -0.051 0.000 2.407 65 V HA -0.286 3.834 4.120 0.000 0.000 0.248 65 V C 2.184 178.245 176.094 -0.054 0.000 1.055 65 V CA 1.668 63.932 62.300 -0.061 0.000 1.049 65 V CB -0.962 30.816 31.823 -0.076 0.000 0.662 65 V HN 0.352 nan 8.190 nan 0.000 0.455 66 A N 0.099 122.892 122.820 -0.045 0.000 1.851 66 A HA -0.245 4.075 4.320 0.000 0.000 0.216 66 A C 2.427 179.997 177.584 -0.023 0.000 1.195 66 A CA 1.982 54.002 52.037 -0.028 0.000 0.622 66 A CB -0.572 18.410 19.000 -0.030 0.000 0.831 66 A HN 0.447 nan 8.150 nan 0.000 0.444 67 R N -0.581 119.899 120.500 -0.034 0.000 2.094 67 R HA -0.202 4.138 4.340 0.000 0.000 0.239 67 R C 2.567 178.854 176.300 -0.022 0.000 1.137 67 R CA 2.007 58.090 56.100 -0.029 0.000 0.943 67 R CB -0.517 29.761 30.300 -0.036 0.000 0.850 67 R HN 0.740 nan 8.270 nan 0.000 0.433 68 Q N -0.091 119.691 119.800 -0.029 0.000 2.061 68 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 68 Q C 2.159 178.145 176.000 -0.023 0.000 0.984 68 Q CA 1.543 57.330 55.803 -0.027 0.000 0.846 68 Q CB -0.330 28.387 28.738 -0.036 0.000 0.902 68 Q HN 0.202 nan 8.270 nan 0.000 0.421 69 V N 0.902 120.799 119.914 -0.029 0.000 3.078 69 V HA -0.093 4.027 4.120 0.000 0.000 0.265 69 V C 1.661 177.760 176.094 0.008 0.000 1.122 69 V CA 1.757 64.044 62.300 -0.022 0.000 1.141 69 V CB -0.564 31.233 31.823 -0.043 0.000 0.735 69 V HN 0.449 nan 8.190 nan 0.000 0.498 70 G N -0.025 108.781 108.800 0.010 0.000 2.547 70 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 70 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 70 G C 1.573 176.487 174.900 0.024 0.000 1.254 70 G CA 0.581 45.698 45.100 0.029 0.000 0.817 70 G HN 0.439 nan 8.290 nan 0.000 0.551 71 R N 0.736 121.241 120.500 0.009 0.000 2.119 71 R HA -0.180 4.160 4.340 0.000 0.000 0.246 71 R C 2.951 179.258 176.300 0.011 0.000 1.146 71 R CA 1.294 57.399 56.100 0.008 0.000 0.962 71 R CB -0.624 29.675 30.300 -0.001 0.000 0.863 71 R HN 0.353 nan 8.270 nan 0.000 0.442 72 A N 1.596 124.420 122.820 0.007 0.000 1.859 72 A HA -0.244 4.076 4.320 0.000 0.000 0.218 72 A C 2.209 179.804 177.584 0.019 0.000 1.209 72 A CA 1.632 53.673 52.037 0.008 0.000 0.639 72 A CB -0.884 18.116 19.000 0.000 0.000 0.835 72 A HN 0.317 nan 8.150 nan 0.000 0.450 73 L N -0.955 120.286 121.223 0.030 0.000 1.971 73 L HA -0.254 4.086 4.340 0.000 0.000 0.215 73 L C 3.053 179.947 176.870 0.040 0.000 1.072 73 L CA 1.663 56.528 54.840 0.043 0.000 0.758 73 L CB -0.501 41.595 42.059 0.063 0.000 0.889 73 L HN 0.481 nan 8.230 nan 0.000 0.433 74 A N -0.738 122.106 122.820 0.040 0.000 1.927 74 A HA -0.336 3.984 4.320 0.000 0.000 0.220 74 A C 2.183 179.783 177.584 0.026 0.000 1.185 74 A CA 2.246 54.304 52.037 0.035 0.000 0.639 74 A CB -0.765 18.253 19.000 0.031 0.000 0.820 74 A HN 0.626 nan 8.150 nan 0.000 0.451 75 E N -0.021 120.191 120.200 0.020 0.000 2.005 75 E HA -0.253 4.097 4.350 0.000 0.000 0.198 75 E C 1.989 178.599 176.600 0.017 0.000 1.010 75 E CA 1.665 58.074 56.400 0.015 0.000 0.825 75 E CB -0.213 29.494 29.700 0.011 0.000 0.769 75 E HN 0.649 nan 8.360 nan 0.000 0.456 76 K N 0.416 120.828 120.400 0.019 0.000 2.127 76 K HA -0.231 4.089 4.320 0.000 0.000 0.208 76 K C 2.156 178.769 176.600 0.022 0.000 1.047 76 K CA 1.275 57.574 56.287 0.020 0.000 0.927 76 K CB -0.308 32.206 32.500 0.023 0.000 0.716 76 K HN 0.178 nan 8.250 nan 0.000 0.450 77 A N 2.024 124.860 122.820 0.026 0.000 1.829 77 A HA -0.168 4.152 4.320 0.000 0.000 0.216 77 A C 2.177 179.774 177.584 0.023 0.000 1.207 77 A CA 1.443 53.496 52.037 0.028 0.000 0.622 77 A CB -0.996 18.025 19.000 0.035 0.000 0.846 77 A HN 0.201 nan 8.150 nan 0.000 0.447 78 L N -0.631 120.605 121.223 0.021 0.000 2.151 78 L HA -0.328 4.012 4.340 0.000 0.000 0.215 78 L C 3.010 179.889 176.870 0.014 0.000 1.084 78 L CA 1.138 55.989 54.840 0.017 0.000 0.764 78 L CB -0.728 41.340 42.059 0.015 0.000 0.891 78 L HN 0.540 nan 8.230 nan 0.000 0.435 79 A N -0.200 122.629 122.820 0.014 0.000 1.940 79 A HA -0.194 4.126 4.320 0.000 0.000 0.219 79 A C 2.155 179.746 177.584 0.012 0.000 1.176 79 A CA 1.561 53.605 52.037 0.012 0.000 0.631 79 A CB -0.517 18.490 19.000 0.012 0.000 0.814 79 A HN 0.443 nan 8.150 nan 0.000 0.446 80 L N -1.636 119.595 121.223 0.014 0.000 2.592 80 L HA 0.218 4.558 4.340 0.000 0.000 0.227 80 L C 1.518 178.395 176.870 0.013 0.000 1.127 80 L CA 0.550 55.398 54.840 0.013 0.000 0.884 80 L CB 0.122 42.190 42.059 0.015 0.000 1.065 80 L HN 0.619 nan 8.230 nan 0.000 0.457 81 G N 0.265 109.073 108.800 0.013 0.000 2.141 81 G HA2 -0.223 3.737 3.960 0.000 0.000 0.231 81 G HA3 -0.223 3.737 3.960 0.000 0.000 0.231 81 G C 0.277 175.186 174.900 0.015 0.000 0.984 81 G CA -0.448 44.660 45.100 0.013 0.000 0.660 81 G HN 0.135 nan 8.290 nan 0.000 0.525 82 I N 1.603 122.184 120.570 0.018 0.000 2.352 82 I HA 0.141 4.311 4.170 0.000 0.000 0.303 82 I C 1.454 177.585 176.117 0.023 0.000 1.194 82 I CA 0.503 61.816 61.300 0.021 0.000 1.518 82 I CB 0.248 38.264 38.000 0.026 0.000 1.489 82 I HN 0.286 nan 8.210 nan 0.000 0.702 83 K N 5.175 125.587 120.400 0.020 0.000 1.991 83 K HA -0.009 4.311 4.320 0.000 0.000 0.208 83 K C 0.658 177.273 176.600 0.024 0.000 1.038 83 K CA 0.779 57.078 56.287 0.020 0.000 0.943 83 K CB 0.382 32.892 32.500 0.016 0.000 0.736 83 K HN 0.644 nan 8.250 nan 0.000 0.440 84 Q N 1.055 120.870 119.800 0.024 0.000 2.266 84 Q HA 0.459 4.799 4.340 0.000 0.000 0.261 84 Q C -0.303 175.718 176.000 0.034 0.000 0.985 84 Q CA -0.841 54.979 55.803 0.028 0.000 0.873 84 Q CB 2.270 31.021 28.738 0.022 0.000 1.306 84 Q HN 0.137 nan 8.270 nan 0.000 0.447 85 V N -2.878 117.064 119.914 0.046 0.000 3.089 85 V HA 0.982 5.102 4.120 0.000 0.000 0.312 85 V C -1.441 174.693 176.094 0.068 0.000 1.433 85 V CA -0.666 61.667 62.300 0.055 0.000 1.025 85 V CB 1.225 33.091 31.823 0.072 0.000 1.077 85 V HN 1.045 nan 8.190 nan 0.000 0.478 86 A N -0.006 122.863 122.820 0.081 0.000 2.422 86 A HA 0.835 5.155 4.320 0.000 0.000 0.302 86 A C -1.391 176.287 177.584 0.157 0.000 1.041 86 A CA -0.411 51.684 52.037 0.097 0.000 0.708 86 A CB 1.469 20.496 19.000 0.045 0.000 1.257 86 A HN 1.262 nan 8.150 nan 0.000 0.414 87 F N 2.160 122.127 119.950 0.029 0.000 2.438 87 F HA 0.404 4.931 4.527 0.000 0.000 0.356 87 F C 0.540 176.367 175.800 0.046 0.000 1.099 87 F CA 0.030 58.068 58.000 0.062 0.000 1.185 87 F CB 0.802 39.863 39.000 0.102 0.000 1.115 87 F HN 0.793 nan 8.300 nan 0.000 0.526 88 D N 2.783 122.726 120.400 -0.761 0.000 2.733 88 D HA 0.245 4.885 4.640 0.000 0.000 0.239 88 D C -0.455 175.435 176.300 -0.684 0.000 1.225 88 D CA 0.025 53.667 54.000 -0.596 0.000 1.168 88 D CB 0.400 40.987 40.800 -0.355 0.000 1.110 88 D HN 0.486 nan 8.370 nan 0.000 0.440 89 R N -0.793 119.442 120.500 -0.441 0.000 2.288 89 R HA -0.099 4.241 4.340 0.000 0.000 0.345 89 R C 0.807 176.904 176.300 -0.340 0.000 1.094 89 R CA 0.789 56.747 56.100 -0.236 0.000 0.897 89 R CB -1.419 28.858 30.300 -0.038 0.000 2.636 89 R HN 0.469 nan 8.270 nan 0.000 0.491 90 G N 4.696 113.289 108.800 -0.344 0.000 2.739 90 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 90 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 90 G C -0.896 173.783 174.900 -0.369 0.000 1.298 90 G CA 0.781 45.623 45.100 -0.430 0.000 0.804 90 G HN 0.636 nan 8.290 nan 0.000 0.623 91 P HA -0.060 nan 4.420 nan 0.000 0.247 91 P C 1.286 178.758 177.300 0.286 0.000 1.225 91 P CA 0.860 63.909 63.100 -0.085 0.000 0.768 91 P CB -0.327 31.160 31.700 -0.354 0.000 1.020 92 Y N 1.060 121.355 120.300 -0.008 0.000 1.891 92 Y HA -0.317 4.233 4.550 0.000 0.000 0.206 92 Y C 1.293 177.274 175.900 0.136 0.000 1.161 92 Y CA 1.381 59.533 58.100 0.086 0.000 0.966 92 Y CB -2.278 36.252 38.460 0.118 0.000 0.784 92 Y HN 0.074 nan 8.280 nan 0.000 0.549 93 K N -1.477 118.840 120.400 -0.139 0.000 3.235 93 K HA -0.241 4.079 4.320 0.000 0.000 0.273 93 K C -0.639 175.845 176.600 -0.193 0.000 1.183 93 K CA 0.874 57.017 56.287 -0.240 0.000 0.807 93 K CB -2.490 30.024 32.500 0.023 0.000 1.297 93 K HN 0.628 nan 8.250 nan 0.000 0.508 94 Y N 1.214 121.187 120.300 -0.545 0.000 2.421 94 Y HA -0.158 4.392 4.550 0.000 0.000 0.424 94 Y C 0.460 176.378 175.900 0.030 0.000 1.157 94 Y CA 2.270 60.281 58.100 -0.147 0.000 1.624 94 Y CB -0.272 38.087 38.460 -0.169 0.000 1.127 94 Y HN 0.508 nan 8.280 nan 0.000 0.443 95 H N 2.160 121.036 119.070 -0.322 0.000 2.865 95 H HA 0.430 4.986 4.556 0.000 0.000 0.265 95 H C 1.084 176.287 175.328 -0.208 0.000 1.477 95 H CA -0.160 55.739 56.048 -0.248 0.000 1.157 95 H CB 0.184 29.882 29.762 -0.106 0.000 1.858 95 H HN 0.559 nan 8.280 nan 0.000 0.594 96 G N 1.260 109.447 108.800 -1.021 0.000 2.928 96 G HA2 -0.447 3.513 3.960 0.000 0.000 0.329 96 G HA3 -0.447 3.513 3.960 0.000 0.000 0.329 96 G C 0.950 175.665 174.900 -0.308 0.000 1.006 96 G CA 2.044 46.767 45.100 -0.629 0.000 0.883 96 G HN 0.987 nan 8.290 nan 0.000 0.946 97 R N 1.590 121.985 120.500 -0.174 0.000 2.479 97 R HA 0.081 4.421 4.340 0.000 0.000 0.212 97 R C 0.485 176.735 176.300 -0.083 0.000 1.367 97 R CA 0.447 56.495 56.100 -0.088 0.000 1.290 97 R CB -2.000 28.294 30.300 -0.010 0.000 0.876 97 R HN 0.415 nan 8.270 nan 0.000 0.486 98 V N 2.546 122.341 119.914 -0.198 0.000 2.434 98 V HA -0.048 4.072 4.120 0.000 0.000 0.281 98 V C 1.002 177.003 176.094 -0.154 0.000 1.005 98 V CA 0.486 62.623 62.300 -0.272 0.000 1.089 98 V CB 0.043 31.581 31.823 -0.475 0.000 0.978 98 V HN 0.339 nan 8.190 nan 0.000 0.474 99 K N 4.744 125.093 120.400 -0.085 0.000 3.006 99 K HA 0.270 4.590 4.320 0.000 0.000 0.265 99 K C 0.859 177.413 176.600 -0.077 0.000 1.279 99 K CA -0.057 56.208 56.287 -0.037 0.000 1.229 99 K CB 0.126 32.664 32.500 0.064 0.000 1.555 99 K HN 0.786 nan 8.250 nan 0.000 0.300 100 A N 2.537 125.301 122.820 -0.094 0.000 3.092 100 A HA 0.057 4.377 4.320 0.000 0.000 0.278 100 A C 0.283 177.843 177.584 -0.041 0.000 1.956 100 A CA -0.289 51.707 52.037 -0.069 0.000 1.501 100 A CB -1.033 17.932 19.000 -0.059 0.000 0.977 100 A HN 0.499 nan 8.150 nan 0.000 0.607 101 L N -1.194 120.011 121.223 -0.030 0.000 2.399 101 L HA 0.833 5.173 4.340 0.000 0.000 0.266 101 L C 0.916 177.782 176.870 -0.007 0.000 1.114 101 L CA -0.066 54.767 54.840 -0.011 0.000 0.804 101 L CB -0.097 41.965 42.059 0.006 0.000 1.146 101 L HN 0.348 nan 8.230 nan 0.000 0.451 102 A N 0.962 123.781 122.820 -0.003 0.000 3.164 102 A HA 0.054 4.374 4.320 0.000 0.000 0.156 102 A C 1.216 178.804 177.584 0.006 0.000 1.114 102 A CA 0.989 53.026 52.037 -0.000 0.000 0.992 102 A CB -0.858 18.142 19.000 -0.000 0.000 0.925 102 A HN 0.970 nan 8.150 nan 0.000 0.541 103 E N -0.765 119.440 120.200 0.008 0.000 3.744 103 E HA -0.309 4.041 4.350 0.000 0.000 0.438 103 E C 1.088 177.698 176.600 0.017 0.000 1.666 103 E CA 1.548 57.955 56.400 0.013 0.000 1.743 103 E CB -1.992 27.718 29.700 0.017 0.000 1.480 103 E HN 1.825 nan 8.360 nan 0.000 0.376 104 G N 0.747 109.562 108.800 0.025 0.000 2.780 104 G HA2 -0.013 3.947 3.960 0.000 0.000 0.343 104 G HA3 -0.013 3.947 3.960 0.000 0.000 0.343 104 G C 0.352 175.268 174.900 0.027 0.000 0.120 104 G CA 0.789 45.909 45.100 0.032 0.000 1.237 104 G HN 0.873 nan 8.290 nan 0.000 0.526 105 A N 3.879 126.715 122.820 0.026 0.000 3.117 105 A HA 0.425 4.745 4.320 0.000 0.000 0.255 105 A C 1.626 179.225 177.584 0.026 0.000 1.583 105 A CA -0.017 52.033 52.037 0.021 0.000 1.234 105 A CB -0.030 18.981 19.000 0.018 0.000 1.076 105 A HN 0.642 nan 8.150 nan 0.000 0.653 106 R N 0.295 120.815 120.500 0.032 0.000 2.577 106 R HA 0.143 4.483 4.340 0.000 0.000 0.344 106 R C 0.592 176.904 176.300 0.021 0.000 1.037 106 R CA 0.510 56.635 56.100 0.041 0.000 1.102 106 R CB -0.441 29.905 30.300 0.077 0.000 1.313 106 R HN 0.679 nan 8.270 nan 0.000 0.561 107 E N -0.102 120.103 120.200 0.009 0.000 3.357 107 E HA -0.288 4.062 4.350 0.000 0.000 0.416 107 E C 0.469 177.057 176.600 -0.020 0.000 1.565 107 E CA 2.625 59.023 56.400 -0.004 0.000 1.422 107 E CB -1.659 28.037 29.700 -0.006 0.000 1.536 107 E HN 0.442 nan 8.360 nan 0.000 0.459 108 G N 1.193 109.971 108.800 -0.036 0.000 2.113 108 G HA2 0.146 4.106 3.960 0.000 0.000 0.259 108 G HA3 0.146 4.106 3.960 0.000 0.000 0.259 108 G C 0.554 175.412 174.900 -0.069 0.000 0.734 108 G CA 1.870 46.926 45.100 -0.072 0.000 0.919 108 G HN 1.122 nan 8.290 nan 0.000 0.431 109 G N 0.000 108.779 108.800 -0.035 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925