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 1xb9_1_C DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VEDDXXEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVA 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.570 174.600 -0.050 0.000 1.055 15 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 15 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 16 Q N 1.209 120.973 119.800 -0.059 0.000 2.299 16 Q HA 0.597 4.937 4.340 0.000 0.000 0.246 16 Q C -0.669 175.186 176.000 -0.243 0.000 0.935 16 Q CA -0.537 55.163 55.803 -0.171 0.000 0.887 16 Q CB 0.940 29.609 28.738 -0.114 0.000 1.223 16 Q HN 0.640 nan 8.270 nan 0.000 0.439 17 N N 0.893 119.277 118.700 -0.526 0.000 2.310 17 N HA 0.530 5.270 4.740 0.000 0.000 0.292 17 N C -1.958 173.131 175.510 -0.701 0.000 1.049 17 N CA -0.418 52.399 53.050 -0.389 0.000 0.849 17 N CB 1.124 39.504 38.487 -0.179 0.000 1.532 17 N HN 0.427 nan 8.380 nan 0.000 0.479 18 F N 1.067 121.046 119.950 0.049 0.000 2.603 18 F HA 0.507 5.034 4.527 0.000 0.000 0.317 18 F C -0.021 175.849 175.800 0.117 0.000 1.066 18 F CA -1.052 56.983 58.000 0.058 0.000 0.941 18 F CB 1.485 40.501 39.000 0.026 0.000 1.291 18 F HN 0.168 nan 8.300 nan 0.000 0.472 19 L N 2.002 123.403 121.223 0.296 0.000 2.426 19 L HA 0.235 4.575 4.340 0.000 0.000 0.271 19 L C -0.855 176.181 176.870 0.276 0.000 1.169 19 L CA 0.026 54.993 54.840 0.211 0.000 0.836 19 L CB 0.625 42.758 42.059 0.123 0.000 1.112 19 L HN 0.509 nan 8.230 nan 0.000 0.465 20 F N 1.709 121.718 119.950 0.097 0.000 2.565 20 F HA 0.787 5.314 4.527 0.000 0.000 0.313 20 F C -0.117 175.675 175.800 -0.012 0.000 1.091 20 F CA -0.385 57.653 58.000 0.063 0.000 0.915 20 F CB 2.051 41.055 39.000 0.007 0.000 1.208 20 F HN 0.373 nan 8.300 nan 0.000 0.453 21 G N 2.076 110.100 108.800 -1.294 0.000 2.698 21 G HA2 0.635 4.595 3.960 0.000 0.000 0.293 21 G HA3 0.635 4.595 3.960 0.000 0.000 0.293 21 G C -1.890 172.323 174.900 -1.145 0.000 1.437 21 G CA -0.409 44.113 45.100 -0.963 0.000 0.852 21 G HN 1.428 nan 8.290 nan 0.000 0.499 22 C N -0.799 118.118 119.300 -0.638 0.000 3.311 22 C HA 0.892 5.352 4.460 0.000 0.000 0.325 22 C C -1.056 173.803 174.990 -0.219 0.000 1.352 22 C CA -0.996 57.697 59.018 -0.542 0.000 1.308 22 C CB 1.415 28.612 27.740 -0.906 0.000 1.619 22 C HN 1.013 nan 8.230 nan 0.000 0.469 23 E N 0.939 121.032 120.200 -0.179 0.000 2.224 23 E HA 0.725 5.075 4.350 0.000 0.000 0.265 23 E C -1.588 174.920 176.600 -0.153 0.000 0.878 23 E CA -0.527 55.745 56.400 -0.213 0.000 0.759 23 E CB 1.433 31.003 29.700 -0.218 0.000 1.164 23 E HN 0.736 nan 8.360 nan 0.000 0.414 24 L N 4.304 125.419 121.223 -0.180 0.000 2.329 24 L HA 0.606 4.946 4.340 0.000 0.000 0.279 24 L C -0.415 176.391 176.870 -0.107 0.000 1.014 24 L CA -0.785 54.006 54.840 -0.081 0.000 0.814 24 L CB 1.541 43.585 42.059 -0.025 0.000 1.257 24 L HN 0.476 nan 8.230 nan 0.000 0.424 25 K N 0.975 121.343 120.400 -0.052 0.000 2.536 25 K HA 0.649 4.969 4.320 0.000 0.000 0.269 25 K C 0.353 176.949 176.600 -0.006 0.000 0.965 25 K CA -0.701 55.565 56.287 -0.036 0.000 0.860 25 K CB 1.870 34.340 32.500 -0.051 0.000 1.423 25 K HN 0.400 nan 8.250 nan 0.000 0.438 26 A N 0.922 123.743 122.820 0.002 0.000 1.940 26 A HA -0.247 4.073 4.320 0.000 0.000 0.221 26 A C 1.085 178.669 177.584 0.000 0.000 1.190 26 A CA 2.314 54.351 52.037 -0.000 0.000 0.647 26 A CB -0.656 18.343 19.000 -0.002 0.000 0.821 26 A HN 0.797 nan 8.150 nan 0.000 0.457 27 D N -1.824 118.576 120.400 0.000 0.000 2.360 27 D HA 0.154 4.794 4.640 0.000 0.000 0.210 27 D C 0.402 176.705 176.300 0.006 0.000 1.047 27 D CA 0.678 54.680 54.000 0.003 0.000 0.854 27 D CB 0.369 41.171 40.800 0.002 0.000 0.936 27 D HN 0.413 nan 8.370 nan 0.000 0.514 28 K N 0.974 121.378 120.400 0.006 0.000 2.664 28 K HA 0.215 4.535 4.320 0.000 0.000 0.234 28 K C 0.189 176.802 176.600 0.022 0.000 0.980 28 K CA -0.328 55.969 56.287 0.017 0.000 0.996 28 K CB 0.981 33.497 32.500 0.027 0.000 1.190 28 K HN -0.354 nan 8.250 nan 0.000 0.479 29 K N 1.500 121.914 120.400 0.024 0.000 2.400 29 K HA 0.133 4.453 4.320 0.000 0.000 0.194 29 K C -0.343 176.285 176.600 0.047 0.000 1.033 29 K CA 0.567 56.870 56.287 0.027 0.000 1.021 29 K CB 0.464 32.975 32.500 0.017 0.000 0.808 29 K HN 0.541 nan 8.250 nan 0.000 0.505 30 E N -0.250 119.987 120.200 0.063 0.000 2.293 30 E HA 0.221 4.571 4.350 0.000 0.000 0.270 30 E C -1.889 174.796 176.600 0.142 0.000 0.879 30 E CA -0.832 55.615 56.400 0.079 0.000 0.756 30 E CB 1.952 31.672 29.700 0.034 0.000 1.208 30 E HN -0.080 nan 8.360 nan 0.000 0.428 31 Y N 1.231 121.561 120.300 0.050 0.000 2.361 31 Y HA 0.317 4.867 4.550 0.000 0.000 0.337 31 Y C -0.896 175.068 175.900 0.106 0.000 0.965 31 Y CA -0.659 57.491 58.100 0.084 0.000 1.091 31 Y CB 1.837 40.366 38.460 0.116 0.000 1.182 31 Y HN 0.374 nan 8.280 nan 0.000 0.450 32 S N 7.414 122.676 115.700 -0.731 0.000 2.420 32 S HA 0.392 4.863 4.470 0.000 0.000 0.313 32 S C -1.315 172.999 174.600 -0.476 0.000 1.079 32 S CA -0.449 57.499 58.200 -0.420 0.000 1.104 32 S CB -0.236 62.814 63.200 -0.250 0.000 0.969 32 S HN 0.534 nan 8.310 nan 0.000 0.471 33 F N 6.557 126.353 119.950 -0.256 0.000 2.371 33 F HA 0.577 5.105 4.527 0.000 0.000 0.363 33 F C -0.044 175.696 175.800 -0.100 0.000 1.122 33 F CA -0.388 57.564 58.000 -0.080 0.000 1.129 33 F CB 0.403 39.420 39.000 0.028 0.000 1.173 33 F HN 0.612 nan 8.300 nan 0.000 0.489 34 K N 4.328 124.356 120.400 -0.621 0.000 2.466 34 K HA 0.864 5.185 4.320 0.000 0.000 0.260 34 K C -1.851 174.361 176.600 -0.646 0.000 1.011 34 K CA -1.238 54.716 56.287 -0.554 0.000 0.871 34 K CB 2.473 34.803 32.500 -0.283 0.000 1.404 34 K HN 0.239 nan 8.250 nan 0.000 0.450 35 V N 0.980 120.606 119.914 -0.480 0.000 2.760 35 V HA 0.246 4.366 4.120 0.000 0.000 0.309 35 V C -1.014 174.915 176.094 -0.274 0.000 1.077 35 V CA -0.971 61.086 62.300 -0.405 0.000 0.910 35 V CB 1.881 33.355 31.823 -0.581 0.000 1.008 35 V HN 0.704 nan 8.190 nan 0.000 0.424 36 E N 2.982 123.065 120.200 -0.196 0.000 2.324 36 E HA 0.162 4.512 4.350 0.000 0.000 0.271 36 E C -0.284 176.239 176.600 -0.129 0.000 1.028 36 E CA -0.150 56.172 56.400 -0.130 0.000 0.890 36 E CB 0.242 29.894 29.700 -0.081 0.000 1.004 36 E HN 0.663 nan 8.360 nan 0.000 0.431 37 D N 4.651 124.993 120.400 -0.097 0.000 2.583 37 D HA -0.083 4.557 4.640 0.000 0.000 0.232 37 D C -0.119 176.177 176.300 -0.007 0.000 1.128 37 D CA 0.620 54.590 54.000 -0.050 0.000 0.859 37 D CB 0.577 41.360 40.800 -0.029 0.000 1.169 37 D HN 0.436 nan 8.370 nan 0.000 0.481 42 H N 2.467 121.626 119.070 0.148 0.000 2.572 42 H HA 0.421 4.977 4.556 0.000 0.000 0.359 42 H C -0.538 174.887 175.328 0.162 0.000 1.134 42 H CA -1.125 55.056 56.048 0.222 0.000 1.187 42 H CB 2.069 32.011 29.762 0.300 0.000 1.597 42 H HN 0.346 nan 8.280 nan 0.000 0.524 43 Q N 1.740 121.697 119.800 0.261 0.000 2.394 43 Q HA 0.270 4.610 4.340 0.000 0.000 0.273 43 Q C -1.004 175.002 176.000 0.011 0.000 1.089 43 Q CA -1.185 54.698 55.803 0.132 0.000 0.812 43 Q CB 3.417 32.210 28.738 0.091 0.000 1.353 43 Q HN 0.379 nan 8.270 nan 0.000 0.438 44 L N 1.139 122.247 121.223 -0.193 0.000 2.257 44 L HA 0.382 4.722 4.340 0.000 0.000 0.290 44 L C -0.410 176.286 176.870 -0.291 0.000 1.044 44 L CA 0.184 54.720 54.840 -0.507 0.000 0.810 44 L CB 1.414 42.901 42.059 -0.954 0.000 1.193 44 L HN 0.508 nan 8.230 nan 0.000 0.425 45 S N 6.155 121.745 115.700 -0.184 0.000 2.415 45 S HA 0.508 4.978 4.470 0.000 0.000 0.313 45 S C -0.227 174.316 174.600 -0.095 0.000 1.067 45 S CA -0.685 57.468 58.200 -0.078 0.000 1.099 45 S CB -0.291 62.910 63.200 0.000 0.000 0.991 45 S HN 0.584 nan 8.310 nan 0.000 0.491 46 L N 5.571 126.724 121.223 -0.117 0.000 2.426 46 L HA 0.438 4.778 4.340 0.000 0.000 0.271 46 L C 1.600 178.483 176.870 0.023 0.000 1.169 46 L CA -0.512 54.276 54.840 -0.086 0.000 0.836 46 L CB 0.457 42.416 42.059 -0.168 0.000 1.112 46 L HN 0.608 nan 8.230 nan 0.000 0.465 47 R N 0.830 121.352 120.500 0.037 0.000 2.196 47 R HA 0.232 4.572 4.340 0.000 0.000 0.186 47 R C 0.187 176.516 176.300 0.049 0.000 1.163 47 R CA 0.777 56.906 56.100 0.049 0.000 1.146 47 R CB 0.440 30.768 30.300 0.046 0.000 1.113 47 R HN 0.780 nan 8.270 nan 0.000 0.513 48 T N -0.946 113.637 114.554 0.048 0.000 2.906 48 T HA 0.636 4.986 4.350 0.000 0.000 0.295 48 T C -0.438 174.292 174.700 0.050 0.000 1.061 48 T CA -0.707 61.419 62.100 0.043 0.000 1.000 48 T CB 2.533 71.420 68.868 0.032 0.000 1.103 48 T HN -0.146 nan 8.240 nan 0.000 0.486 49 V N 2.714 122.656 119.914 0.047 0.000 2.448 49 V HA 0.774 4.894 4.120 0.000 0.000 0.295 49 V C -0.029 176.093 176.094 0.047 0.000 1.025 49 V CA -0.645 61.685 62.300 0.050 0.000 0.859 49 V CB 1.304 33.151 31.823 0.040 0.000 0.988 49 V HN 1.271 nan 8.190 nan 0.000 0.431 50 S N 4.977 120.721 115.700 0.073 0.000 2.569 50 S HA 0.831 5.301 4.470 0.000 0.000 0.280 50 S C -1.082 173.571 174.600 0.088 0.000 1.111 50 S CA -0.929 57.312 58.200 0.067 0.000 0.887 50 S CB 1.825 65.063 63.200 0.064 0.000 1.095 50 S HN 0.438 nan 8.310 nan 0.000 0.476 51 L N 1.844 123.081 121.223 0.024 0.000 2.309 51 L HA 0.666 5.006 4.340 0.000 0.000 0.282 51 L C 1.115 178.033 176.870 0.080 0.000 1.036 51 L CA -0.794 54.031 54.840 -0.026 0.000 0.806 51 L CB 1.250 43.215 42.059 -0.157 0.000 1.220 51 L HN 1.016 nan 8.230 nan 0.000 0.429 52 G N 0.764 109.654 108.800 0.151 0.000 2.634 52 G HA2 0.343 4.303 3.960 0.000 0.000 0.255 52 G HA3 0.343 4.303 3.960 0.000 0.000 0.255 52 G C 0.862 175.807 174.900 0.076 0.000 1.205 52 G CA 0.149 45.379 45.100 0.217 0.000 0.884 52 G HN 0.837 nan 8.290 nan 0.000 0.549 53 A N -0.332 122.525 122.820 0.062 0.000 2.067 53 A HA 0.055 4.375 4.320 0.000 0.000 0.219 53 A C 2.337 179.939 177.584 0.030 0.000 1.158 53 A CA 2.049 54.105 52.037 0.031 0.000 0.661 53 A CB -0.278 18.734 19.000 0.021 0.000 0.801 53 A HN 1.148 nan 8.150 nan 0.000 0.452 54 S N -0.978 114.745 115.700 0.038 0.000 2.540 54 S HA 0.568 5.038 4.470 0.000 0.000 0.218 54 S C 0.846 175.469 174.600 0.038 0.000 0.977 54 S CA 0.278 58.499 58.200 0.034 0.000 0.918 54 S CB -0.469 62.752 63.200 0.035 0.000 0.806 54 S HN 0.840 nan 8.310 nan 0.000 0.496 55 A N 2.436 125.273 122.820 0.029 0.000 2.565 55 A HA 0.218 4.538 4.320 0.000 0.000 0.237 55 A C 0.436 178.073 177.584 0.088 0.000 1.053 55 A CA 0.035 52.098 52.037 0.043 0.000 0.755 55 A CB -0.059 18.882 19.000 -0.099 0.000 0.980 55 A HN 0.572 nan 8.150 nan 0.000 0.506 56 K N 1.083 121.569 120.400 0.144 0.000 2.276 56 K HA 0.059 4.379 4.320 0.000 0.000 0.259 56 K C -0.432 176.254 176.600 0.144 0.000 1.001 56 K CA -0.104 56.253 56.287 0.116 0.000 0.927 56 K CB 0.422 32.969 32.500 0.078 0.000 0.969 56 K HN 0.672 nan 8.250 nan 0.000 0.490 57 D N 3.032 123.483 120.400 0.084 0.000 2.558 57 D HA 0.013 4.653 4.640 0.000 0.000 0.221 57 D C -0.722 175.620 176.300 0.071 0.000 1.143 57 D CA -0.025 54.022 54.000 0.077 0.000 1.010 57 D CB -0.168 40.660 40.800 0.047 0.000 1.068 57 D HN 0.458 nan 8.370 nan 0.000 0.511 58 E N 1.013 121.277 120.200 0.107 0.000 2.449 58 E HA 0.260 4.610 4.350 0.000 0.000 0.278 58 E C -0.898 175.770 176.600 0.114 0.000 0.992 58 E CA -1.063 55.370 56.400 0.055 0.000 0.807 58 E CB 0.887 30.571 29.700 -0.026 0.000 1.350 58 E HN 0.001 nan 8.360 nan 0.000 0.462 59 L N 2.271 123.522 121.223 0.048 0.000 2.360 59 L HA 0.202 4.542 4.340 0.000 0.000 0.276 59 L C -0.572 176.296 176.870 -0.002 0.000 1.121 59 L CA 0.124 55.012 54.840 0.080 0.000 0.845 59 L CB -0.028 42.053 42.059 0.036 0.000 1.143 59 L HN 0.619 nan 8.230 nan 0.000 0.452 60 H N 4.381 123.455 119.070 0.008 0.000 2.476 60 H HA 0.352 4.908 4.556 0.000 0.000 0.328 60 H C -0.707 174.626 175.328 0.008 0.000 1.073 60 H CA -0.716 55.335 56.048 0.005 0.000 1.229 60 H CB 2.199 31.963 29.762 0.002 0.000 1.432 60 H HN 0.294 nan 8.280 nan 0.000 0.477 61 V N 4.857 124.825 119.914 0.090 0.000 2.417 61 V HA 0.194 4.314 4.120 0.000 0.000 0.291 61 V C 0.109 176.238 176.094 0.059 0.000 1.024 61 V CA -0.738 61.601 62.300 0.065 0.000 0.861 61 V CB 1.817 33.660 31.823 0.034 0.000 0.985 61 V HN 0.437 nan 8.190 nan 0.000 0.436 62 V N 5.097 125.044 119.914 0.055 0.000 2.513 62 V HA 0.596 4.716 4.120 0.000 0.000 0.299 62 V C -0.093 176.018 176.094 0.029 0.000 1.035 62 V CA -0.542 61.782 62.300 0.042 0.000 0.889 62 V CB 1.824 33.670 31.823 0.038 0.000 0.988 62 V HN 1.070 nan 8.190 nan 0.000 0.440 63 E N 3.580 123.793 120.200 0.022 0.000 2.336 63 E HA 0.876 5.226 4.350 0.000 0.000 0.267 63 E C -0.957 175.643 176.600 0.001 0.000 0.906 63 E CA -1.014 55.395 56.400 0.015 0.000 0.781 63 E CB 2.451 32.164 29.700 0.021 0.000 1.261 63 E HN 0.733 nan 8.360 nan 0.000 0.436 64 A N 1.656 124.467 122.820 -0.015 0.000 2.355 64 A HA 0.548 4.868 4.320 0.000 0.000 0.324 64 A C -0.972 176.607 177.584 -0.009 0.000 1.117 64 A CA -0.683 51.333 52.037 -0.036 0.000 0.785 64 A CB 1.565 20.501 19.000 -0.108 0.000 1.254 64 A HN 0.726 nan 8.150 nan 0.000 0.453 65 E N 1.097 121.294 120.200 -0.005 0.000 2.241 65 E HA 0.574 4.924 4.350 0.000 0.000 0.263 65 E C -0.300 176.304 176.600 0.007 0.000 0.882 65 E CA -0.367 56.038 56.400 0.007 0.000 0.769 65 E CB 1.693 31.398 29.700 0.009 0.000 1.185 65 E HN 1.123 nan 8.360 nan 0.000 0.415 66 G N 3.103 111.912 108.800 0.015 0.000 2.550 66 G HA2 0.295 4.256 3.960 0.000 0.000 0.293 66 G HA3 0.295 4.256 3.960 0.000 0.000 0.293 66 G C -1.235 173.683 174.900 0.030 0.000 1.402 66 G CA -0.809 44.304 45.100 0.020 0.000 0.784 66 G HN 0.376 nan 8.290 nan 0.000 0.482 67 I N 2.324 122.914 120.570 0.033 0.000 2.471 67 I HA 0.168 4.338 4.170 0.000 0.000 0.286 67 I C 0.580 176.733 176.117 0.061 0.000 1.079 67 I CA -0.950 60.372 61.300 0.037 0.000 1.398 67 I CB 0.140 38.158 38.000 0.029 0.000 1.403 67 I HN 0.667 nan 8.210 nan 0.000 0.530 68 N N 5.887 124.626 118.700 0.065 0.000 2.347 68 N HA -0.096 4.644 4.740 0.000 0.000 0.253 68 N C 0.780 176.364 175.510 0.124 0.000 1.274 68 N CA -0.144 52.967 53.050 0.100 0.000 0.941 68 N CB 0.185 38.728 38.487 0.094 0.000 1.200 68 N HN 0.547 nan 8.380 nan 0.000 0.514 69 Y N -0.511 119.802 120.300 0.022 0.000 2.403 69 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 69 Y C 1.384 177.292 175.900 0.014 0.000 1.143 69 Y CA 1.761 59.872 58.100 0.018 0.000 1.257 69 Y CB -0.117 38.352 38.460 0.016 0.000 0.984 69 Y HN 0.809 nan 8.280 nan 0.000 0.550 70 E N -0.870 119.263 120.200 -0.112 0.000 2.444 70 E HA 0.238 4.588 4.350 0.000 0.000 0.191 70 E C 1.329 177.859 176.600 -0.116 0.000 1.041 70 E CA 0.414 56.688 56.400 -0.209 0.000 0.883 70 E CB -0.254 29.392 29.700 -0.091 0.000 1.024 70 E HN 0.415 nan 8.360 nan 0.000 0.470 71 G N 1.568 110.324 108.800 -0.073 0.000 2.143 71 G HA2 -0.305 3.655 3.960 0.000 0.000 0.248 71 G HA3 -0.305 3.655 3.960 0.000 0.000 0.248 71 G C -0.140 174.748 174.900 -0.020 0.000 0.991 71 G CA 0.477 45.551 45.100 -0.043 0.000 0.689 71 G HN 0.307 nan 8.290 nan 0.000 0.522 72 K N 0.999 121.395 120.400 -0.008 0.000 2.123 72 K HA 0.572 4.892 4.320 0.000 0.000 0.259 72 K C 0.720 177.328 176.600 0.013 0.000 0.960 72 K CA -0.054 56.234 56.287 0.001 0.000 0.872 72 K CB 1.296 33.798 32.500 0.003 0.000 1.079 72 K HN 0.287 nan 8.250 nan 0.000 0.440 73 T N 0.238 114.797 114.554 0.009 0.000 2.884 73 T HA 0.435 4.785 4.350 0.000 0.000 0.298 73 T C 0.372 175.083 174.700 0.019 0.000 0.998 73 T CA -0.711 61.397 62.100 0.014 0.000 1.124 73 T CB -0.125 68.747 68.868 0.007 0.000 0.931 73 T HN 0.573 nan 8.240 nan 0.000 0.531 74 I N -1.120 119.466 120.570 0.027 0.000 3.002 74 I HA 0.714 4.884 4.170 0.000 0.000 0.310 74 I C -0.856 175.278 176.117 0.028 0.000 1.087 74 I CA -1.623 59.695 61.300 0.030 0.000 1.017 74 I CB 2.288 40.313 38.000 0.040 0.000 1.226 74 I HN 0.463 nan 8.210 nan 0.000 0.443 75 K N 4.930 125.346 120.400 0.027 0.000 2.307 75 K HA 0.638 4.958 4.320 0.000 0.000 0.263 75 K C -1.023 175.598 176.600 0.034 0.000 0.973 75 K CA -0.541 55.761 56.287 0.026 0.000 0.846 75 K CB 2.211 34.723 32.500 0.020 0.000 1.100 75 K HN 0.691 nan 8.250 nan 0.000 0.438 76 I N -0.943 119.651 120.570 0.040 0.000 2.545 76 I HA 0.597 4.768 4.170 0.000 0.000 0.292 76 I C -0.406 175.742 176.117 0.052 0.000 1.040 76 I CA -1.163 60.171 61.300 0.056 0.000 1.068 76 I CB 2.076 40.131 38.000 0.092 0.000 1.251 76 I HN 0.489 nan 8.210 nan 0.000 0.424 77 A N 6.074 128.927 122.820 0.054 0.000 2.454 77 A HA 0.469 4.789 4.320 0.000 0.000 0.260 77 A C 0.652 178.281 177.584 0.075 0.000 1.106 77 A CA -0.328 51.740 52.037 0.052 0.000 0.780 77 A CB 0.417 19.445 19.000 0.046 0.000 1.044 77 A HN 0.953 nan 8.150 nan 0.000 0.498 78 L N 1.391 122.650 121.223 0.061 0.000 2.316 78 L HA 0.368 4.708 4.340 0.000 0.000 0.207 78 L C 1.086 178.007 176.870 0.086 0.000 1.070 78 L CA 1.101 55.989 54.840 0.080 0.000 0.820 78 L CB -0.031 42.029 42.059 0.001 0.000 0.992 78 L HN 0.831 nan 8.230 nan 0.000 0.466 79 A N -1.302 121.555 122.820 0.063 0.000 2.608 79 A HA 0.689 5.009 4.320 0.000 0.000 0.292 79 A C -1.128 176.491 177.584 0.058 0.000 1.066 79 A CA -0.351 51.722 52.037 0.060 0.000 0.676 79 A CB 1.507 20.540 19.000 0.055 0.000 1.277 79 A HN -0.121 nan 8.150 nan 0.000 0.413 80 S N 0.185 115.920 115.700 0.057 0.000 2.707 80 S HA 0.698 5.168 4.470 0.000 0.000 0.303 80 S C -1.249 173.389 174.600 0.064 0.000 1.132 80 S CA -0.338 57.900 58.200 0.063 0.000 1.046 80 S CB 0.732 63.962 63.200 0.050 0.000 1.004 80 S HN 0.612 nan 8.310 nan 0.000 0.483 81 L N 2.447 123.722 121.223 0.086 0.000 2.409 81 L HA 0.693 5.033 4.340 0.000 0.000 0.262 81 L C -0.473 176.453 176.870 0.094 0.000 0.992 81 L CA -0.591 54.288 54.840 0.064 0.000 0.817 81 L CB 1.638 43.713 42.059 0.026 0.000 1.350 81 L HN 0.520 nan 8.230 nan 0.000 0.411 82 K N 2.022 122.461 120.400 0.064 0.000 2.507 82 K HA 0.545 4.866 4.320 0.000 0.000 0.251 82 K C -2.214 174.408 176.600 0.038 0.000 0.943 82 K CA -1.544 54.792 56.287 0.081 0.000 0.794 82 K CB 2.516 35.063 32.500 0.078 0.000 1.188 82 K HN 0.188 nan 8.250 nan 0.000 0.428 83 P HA -0.213 nan 4.420 nan 0.000 0.216 83 P C 0.716 178.025 177.300 0.016 0.000 1.153 83 P CA 1.404 64.510 63.100 0.009 0.000 0.858 83 P CB 0.160 31.866 31.700 0.010 0.000 0.789 84 S N -2.322 113.392 115.700 0.024 0.000 2.561 84 S HA 0.023 4.493 4.470 0.000 0.000 0.225 84 S C 1.605 176.216 174.600 0.018 0.000 0.977 84 S CA 0.565 58.777 58.200 0.020 0.000 0.926 84 S CB -0.969 62.243 63.200 0.020 0.000 0.769 84 S HN -0.003 nan 8.310 nan 0.000 0.533 85 V N 0.088 120.014 119.914 0.021 0.000 2.911 85 V HA 0.349 4.469 4.120 0.000 0.000 0.237 85 V C 0.736 176.839 176.094 0.016 0.000 1.156 85 V CA 0.413 62.724 62.300 0.019 0.000 1.180 85 V CB -0.013 31.824 31.823 0.024 0.000 0.932 85 V HN 0.562 nan 8.190 nan 0.000 0.483 86 Q N 0.448 120.258 119.800 0.017 0.000 3.990 86 Q HA 0.191 4.531 4.340 0.000 0.000 0.175 86 Q C -2.408 173.599 176.000 0.011 0.000 0.875 86 Q CA -0.794 55.019 55.803 0.015 0.000 0.761 86 Q CB 2.012 30.762 28.738 0.020 0.000 1.491 86 Q HN 0.259 nan 8.270 nan 0.000 0.457 87 P HA -0.018 nan 4.420 nan 0.000 0.222 87 P C -0.002 177.297 177.300 -0.001 0.000 1.153 87 P CA 0.669 63.765 63.100 -0.006 0.000 0.798 87 P CB 0.491 32.187 31.700 -0.006 0.000 0.796 88 T N 0.449 115.007 114.554 0.006 0.000 2.856 88 T HA 0.462 4.812 4.350 0.000 0.000 0.283 88 T C -0.600 174.110 174.700 0.018 0.000 1.008 88 T CA -0.454 61.654 62.100 0.012 0.000 0.997 88 T CB 2.271 71.144 68.868 0.009 0.000 0.992 88 T HN -0.335 nan 8.240 nan 0.000 0.454 89 V N 2.279 122.208 119.914 0.025 0.000 2.483 89 V HA 0.543 4.663 4.120 0.000 0.000 0.297 89 V C 0.038 176.154 176.094 0.036 0.000 1.027 89 V CA -0.813 61.506 62.300 0.032 0.000 0.855 89 V CB 1.851 33.697 31.823 0.039 0.000 0.995 89 V HN 0.913 nan 8.190 nan 0.000 0.424 90 S N 4.312 120.033 115.700 0.034 0.000 2.475 90 S HA 0.510 4.980 4.470 0.000 0.000 0.281 90 S C 0.797 175.430 174.600 0.054 0.000 1.198 90 S CA -0.609 57.615 58.200 0.039 0.000 1.063 90 S CB 0.665 63.882 63.200 0.029 0.000 0.972 90 S HN 0.619 nan 8.310 nan 0.000 0.486 91 L N 4.466 125.734 121.223 0.074 0.000 2.509 91 L HA 0.283 4.623 4.340 0.000 0.000 0.222 91 L C 1.878 178.809 176.870 0.101 0.000 1.123 91 L CA 0.311 55.221 54.840 0.116 0.000 0.856 91 L CB -0.670 41.497 42.059 0.180 0.000 0.985 91 L HN 0.964 nan 8.230 nan 0.000 0.456 92 G N 0.569 109.410 108.800 0.067 0.000 2.198 92 G HA2 -0.179 3.782 3.960 0.000 0.000 0.260 92 G HA3 -0.179 3.782 3.960 0.000 0.000 0.260 92 G C 0.764 175.698 174.900 0.056 0.000 1.025 92 G CA 0.294 45.422 45.100 0.047 0.000 0.769 92 G HN 0.811 nan 8.290 nan 0.000 0.507 93 G N -1.158 107.691 108.800 0.082 0.000 2.638 93 G HA2 -0.021 3.939 3.960 0.000 0.000 0.269 93 G HA3 -0.021 3.939 3.960 0.000 0.000 0.269 93 G C 0.001 174.992 174.900 0.152 0.000 1.141 93 G CA 0.195 45.348 45.100 0.087 0.000 1.081 93 G HN 1.767 nan 8.290 nan 0.000 0.527 94 F N 1.565 121.499 119.950 -0.027 0.000 2.375 94 F HA 0.449 4.976 4.527 0.000 0.000 0.362 94 F C 0.638 176.410 175.800 -0.046 0.000 1.129 94 F CA -0.959 57.023 58.000 -0.029 0.000 1.154 94 F CB 0.432 39.417 39.000 -0.026 0.000 1.205 94 F HN 0.285 nan 8.300 nan 0.000 0.513 95 E N 7.111 127.542 120.200 0.385 0.000 2.289 95 E HA 0.354 4.705 4.350 0.000 0.000 0.278 95 E C -0.525 176.194 176.600 0.200 0.000 1.032 95 E CA -0.211 56.300 56.400 0.186 0.000 0.854 95 E CB 1.831 31.602 29.700 0.117 0.000 1.046 95 E HN 0.592 nan 8.360 nan 0.000 0.409 96 I N 1.755 122.339 120.570 0.024 0.000 2.647 96 I HA 0.205 4.375 4.170 0.000 0.000 0.295 96 I C -0.199 175.927 176.117 0.015 0.000 1.078 96 I CA -0.843 60.459 61.300 0.004 0.000 1.048 96 I CB 2.378 40.294 38.000 -0.139 0.000 1.239 96 I HN 0.334 nan 8.210 nan 0.000 0.421 97 T N 5.973 120.562 114.554 0.058 0.000 2.817 97 T HA 0.315 4.666 4.350 0.000 0.000 0.293 97 T C -2.359 172.395 174.700 0.091 0.000 0.964 97 T CA -1.096 61.054 62.100 0.084 0.000 1.085 97 T CB 0.844 69.759 68.868 0.080 0.000 0.921 97 T HN 0.325 nan 8.240 nan 0.000 0.502 98 P HA 0.263 nan 4.420 nan 0.000 0.271 98 P C -2.616 174.701 177.300 0.028 0.000 1.233 98 P CA -1.511 61.664 63.100 0.126 0.000 0.789 98 P CB -0.700 31.029 31.700 0.049 0.000 0.951 99 P HA 0.156 nan 4.420 nan 0.000 0.271 99 P C -0.857 176.471 177.300 0.047 0.000 1.216 99 P CA 0.044 63.138 63.100 -0.009 0.000 0.771 99 P CB 0.310 31.986 31.700 -0.039 0.000 0.864 100 V N 0.692 120.668 119.914 0.102 0.000 2.760 100 V HA 0.584 4.704 4.120 0.000 0.000 0.309 100 V C -0.499 175.636 176.094 0.069 0.000 1.077 100 V CA -0.943 61.397 62.300 0.067 0.000 0.910 100 V CB 1.870 33.710 31.823 0.029 0.000 1.008 100 V HN 0.262 nan 8.190 nan 0.000 0.424 101 I N 4.423 125.013 120.570 0.033 0.000 2.359 101 I HA 0.487 4.657 4.170 0.000 0.000 0.294 101 I C -0.264 175.888 176.117 0.058 0.000 0.987 101 I CA -0.418 60.906 61.300 0.040 0.000 1.225 101 I CB 1.608 39.615 38.000 0.011 0.000 1.366 101 I HN 0.481 nan 8.210 nan 0.000 0.466 102 L N 6.587 127.881 121.223 0.120 0.000 2.289 102 L HA 0.613 4.954 4.340 0.000 0.000 0.285 102 L C -0.039 176.887 176.870 0.094 0.000 1.049 102 L CA -0.568 54.331 54.840 0.100 0.000 0.804 102 L CB 1.192 43.339 42.059 0.148 0.000 1.195 102 L HN 0.570 nan 8.230 nan 0.000 0.428 103 R N 3.048 123.581 120.500 0.056 0.000 2.575 103 R HA 0.455 4.795 4.340 0.000 0.000 0.293 103 R C -1.305 175.018 176.300 0.037 0.000 0.983 103 R CA -0.738 55.389 56.100 0.045 0.000 0.887 103 R CB 1.946 32.264 30.300 0.030 0.000 1.184 103 R HN 0.577 nan 8.270 nan 0.000 0.445 104 L N 5.313 126.558 121.223 0.036 0.000 2.315 104 L HA 0.211 4.551 4.340 0.000 0.000 0.283 104 L C 0.332 177.213 176.870 0.019 0.000 1.089 104 L CA -0.038 54.822 54.840 0.034 0.000 0.833 104 L CB 0.801 42.881 42.059 0.035 0.000 1.170 104 L HN 0.707 nan 8.230 nan 0.000 0.442 105 K N 2.146 122.555 120.400 0.015 0.000 2.352 105 K HA 0.148 4.468 4.320 0.000 0.000 0.194 105 K C 0.265 176.852 176.600 -0.021 0.000 1.038 105 K CA 0.299 56.586 56.287 0.000 0.000 1.023 105 K CB 0.450 32.954 32.500 0.007 0.000 0.840 105 K HN 0.684 nan 8.250 nan 0.000 0.519 106 S N -1.488 114.187 115.700 -0.041 0.000 2.567 106 S HA 0.667 5.137 4.470 0.000 0.000 0.270 106 S C -0.180 174.281 174.600 -0.232 0.000 1.152 106 S CA -0.220 57.917 58.200 -0.105 0.000 0.835 106 S CB 2.106 65.249 63.200 -0.094 0.000 1.115 106 S HN 0.376 nan 8.310 nan 0.000 0.459 107 G N 0.921 109.515 108.800 -0.343 0.000 2.662 107 G HA2 0.129 4.089 3.960 0.000 0.000 0.686 107 G HA3 0.129 4.089 3.960 0.000 0.000 0.686 107 G C 0.454 175.164 174.900 -0.317 0.000 1.271 107 G CA 0.330 44.989 45.100 -0.735 0.000 0.816 107 G HN 2.099 nan 8.290 nan 0.000 0.608 108 S N -0.039 115.604 115.700 -0.094 0.000 2.470 108 S HA 0.450 4.920 4.470 0.000 0.000 0.225 108 S C 2.141 176.823 174.600 0.136 0.000 1.006 108 S CA 1.279 59.514 58.200 0.059 0.000 0.934 108 S CB -0.277 62.965 63.200 0.069 0.000 0.778 108 S HN 2.876 nan 8.310 nan 0.000 0.517 109 G N 2.090 111.100 108.800 0.349 0.000 2.752 109 G HA2 -0.159 3.801 3.960 0.000 0.000 0.234 109 G HA3 -0.159 3.801 3.960 0.000 0.000 0.234 109 G C -3.105 171.811 174.900 0.028 0.000 1.367 109 G CA -0.464 44.703 45.100 0.112 0.000 0.879 109 G HN 0.486 nan 8.290 nan 0.000 0.563 110 P HA 0.494 nan 4.420 nan 0.000 0.275 110 P C -0.224 176.881 177.300 -0.325 0.000 1.228 110 P CA -0.297 62.663 63.100 -0.232 0.000 0.786 110 P CB 1.342 32.825 31.700 -0.362 0.000 0.927 111 V N 3.720 123.420 119.914 -0.357 0.000 2.513 111 V HA 0.352 4.472 4.120 0.000 0.000 0.299 111 V C -0.381 175.461 176.094 -0.419 0.000 1.035 111 V CA -0.514 61.617 62.300 -0.281 0.000 0.889 111 V CB 0.807 32.566 31.823 -0.106 0.000 0.988 111 V HN 0.391 nan 8.190 nan 0.000 0.440 112 Y N 2.316 122.588 120.300 -0.048 0.000 2.420 112 Y HA 0.718 5.268 4.550 0.000 0.000 0.334 112 Y C 0.049 175.926 175.900 -0.039 0.000 1.094 112 Y CA -0.931 57.137 58.100 -0.054 0.000 1.126 112 Y CB 1.996 40.419 38.460 -0.062 0.000 1.217 112 Y HN 0.345 nan 8.280 nan 0.000 0.462 113 V N 2.345 122.327 119.914 0.113 0.000 2.540 113 V HA 0.579 4.699 4.120 0.000 0.000 0.302 113 V C -0.590 175.558 176.094 0.090 0.000 1.035 113 V CA -0.790 61.567 62.300 0.095 0.000 0.873 113 V CB 1.701 33.589 31.823 0.107 0.000 0.992 113 V HN 0.854 nan 8.190 nan 0.000 0.428 114 S N 2.963 118.725 115.700 0.104 0.000 2.566 114 S HA 1.025 5.495 4.470 0.000 0.000 0.298 114 S C -0.164 174.543 174.600 0.178 0.000 1.083 114 S CA 0.076 58.342 58.200 0.110 0.000 0.978 114 S CB 2.405 65.631 63.200 0.043 0.000 1.073 114 S HN 1.452 nan 8.310 nan 0.000 0.491 115 G N 0.819 109.764 108.800 0.241 0.000 2.450 115 G HA2 0.494 4.455 3.960 0.000 0.000 0.273 115 G HA3 0.494 4.455 3.960 0.000 0.000 0.273 115 G C -2.178 172.828 174.900 0.176 0.000 1.221 115 G CA -0.795 44.399 45.100 0.156 0.000 0.900 115 G HN 0.766 nan 8.290 nan 0.000 0.483 116 Q N -0.324 119.543 119.800 0.112 0.000 2.345 116 Q HA 0.527 4.867 4.340 0.000 0.000 0.268 116 Q C -1.247 174.845 176.000 0.153 0.000 1.054 116 Q CA -0.948 54.948 55.803 0.154 0.000 0.835 116 Q CB 2.574 31.371 28.738 0.099 0.000 1.339 116 Q HN 0.555 nan 8.270 nan 0.000 0.447 117 H N 2.495 121.671 119.070 0.176 0.000 2.519 117 H HA 0.430 4.986 4.556 0.000 0.000 0.316 117 H C -1.505 173.969 175.328 0.243 0.000 1.065 117 H CA -0.627 55.546 56.048 0.209 0.000 1.264 117 H CB 0.280 30.266 29.762 0.374 0.000 1.413 117 H HN 0.528 nan 8.280 nan 0.000 0.465 118 L N 5.190 126.691 121.223 0.464 0.000 2.325 118 L HA 0.519 4.859 4.340 0.000 0.000 0.278 118 L C -0.508 176.495 176.870 0.222 0.000 1.023 118 L CA -1.144 53.853 54.840 0.263 0.000 0.811 118 L CB 1.942 44.086 42.059 0.142 0.000 1.249 118 L HN 0.301 nan 8.230 nan 0.000 0.431 119 V N 1.583 121.545 119.914 0.080 0.000 2.524 119 V HA 0.763 4.883 4.120 0.000 0.000 0.297 119 V C -0.091 175.985 176.094 -0.030 0.000 1.035 119 V CA -0.429 61.811 62.300 -0.101 0.000 0.867 119 V CB 1.398 33.122 31.823 -0.164 0.000 1.004 119 V HN 0.927 nan 8.190 nan 0.000 0.426 120 A N 0.000 122.805 122.820 -0.025 0.000 2.254 120 A HA 0.000 4.320 4.320 0.000 0.000 0.244 120 A CA 0.000 52.042 52.037 0.009 0.000 0.836 120 A CB 0.000 19.016 19.000 0.026 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486