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 3oda_1_H DATA FIRST_RESID 5 DATA SEQUENCE SDKLYRVEYA KSGRASCKKC SESIPKDSLR MAIMVQSPMF DGKVPHWYHF DATA SEQUENCE SCFWKVGHSI RHPDVEVDGF SELRWDDQQK VKKTAEAG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.589 174.600 -0.018 0.000 1.055 5 S CA 0.000 58.200 58.200 0.000 0.000 1.107 5 S CB 0.000 63.207 63.200 0.012 0.000 0.593 6 D N 2.409 122.797 120.400 -0.021 0.000 2.328 6 D HA 0.131 4.771 4.640 -0.000 0.000 0.226 6 D C 0.144 176.413 176.300 -0.051 0.000 1.066 6 D CA 0.254 54.231 54.000 -0.038 0.000 0.861 6 D CB 0.297 41.079 40.800 -0.031 0.000 0.912 6 D HN 0.424 nan 8.370 nan 0.000 0.521 7 K N 0.593 120.970 120.400 -0.038 0.000 2.258 7 K HA 0.076 4.396 4.320 -0.000 0.000 0.264 7 K C 0.991 177.522 176.600 -0.115 0.000 1.007 7 K CA -0.495 55.767 56.287 -0.041 0.000 0.941 7 K CB 1.549 34.054 32.500 0.010 0.000 0.966 7 K HN -0.096 nan 8.250 nan 0.000 0.480 8 L N 2.301 123.403 121.223 -0.202 0.000 2.313 8 L HA 0.036 4.376 4.340 -0.000 0.000 0.214 8 L C -0.423 176.062 176.870 -0.641 0.000 1.119 8 L CA 1.361 55.918 54.840 -0.473 0.000 0.809 8 L CB 0.016 41.673 42.059 -0.669 0.000 0.933 8 L HN 0.464 nan 8.230 nan 0.000 0.449 9 Y N -0.926 119.328 120.300 -0.076 0.000 2.570 9 Y HA 0.639 5.189 4.550 -0.000 0.000 0.345 9 Y C 0.083 175.922 175.900 -0.102 0.000 1.014 9 Y CA -1.104 56.930 58.100 -0.109 0.000 1.063 9 Y CB 1.176 39.568 38.460 -0.113 0.000 1.272 9 Y HN -0.118 nan 8.280 nan 0.000 0.477 10 R N 0.751 121.273 120.500 0.036 0.000 2.651 10 R HA 0.859 5.199 4.340 -0.000 0.000 0.278 10 R C -2.549 173.810 176.300 0.098 0.000 1.010 10 R CA -0.803 55.324 56.100 0.044 0.000 0.896 10 R CB 2.233 32.538 30.300 0.009 0.000 1.211 10 R HN 0.630 nan 8.270 nan 0.000 0.456 11 V N 3.564 123.555 119.914 0.130 0.000 2.709 11 V HA 0.690 4.810 4.120 -0.000 0.000 0.308 11 V C -1.562 174.555 176.094 0.039 0.000 1.062 11 V CA -0.001 62.365 62.300 0.111 0.000 0.901 11 V CB 1.813 33.668 31.823 0.052 0.000 1.003 11 V HN 1.065 nan 8.190 nan 0.000 0.425 12 E N 4.517 124.681 120.200 -0.059 0.000 2.422 12 E HA 0.362 4.712 4.350 -0.000 0.000 0.280 12 E C -2.106 174.270 176.600 -0.372 0.000 1.091 12 E CA -0.925 55.344 56.400 -0.218 0.000 0.849 12 E CB 1.066 30.751 29.700 -0.025 0.000 1.353 12 E HN 0.473 nan 8.360 nan 0.000 0.449 13 Y N 0.840 121.115 120.300 -0.043 0.000 2.359 13 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 13 Y C 0.820 176.640 175.900 -0.134 0.000 1.058 13 Y CA -0.072 57.984 58.100 -0.073 0.000 1.244 13 Y CB 1.270 39.699 38.460 -0.051 0.000 1.187 13 Y HN 0.645 nan 8.280 nan 0.000 0.510 14 A N 4.282 127.070 122.820 -0.054 0.000 2.573 14 A HA -0.024 4.296 4.320 -0.000 0.000 0.250 14 A C 1.192 178.697 177.584 -0.132 0.000 1.049 14 A CA -0.155 51.753 52.037 -0.216 0.000 0.767 14 A CB 0.020 18.896 19.000 -0.207 0.000 0.965 14 A HN 0.978 nan 8.150 nan 0.000 0.514 15 K N 1.192 121.491 120.400 -0.168 0.000 2.365 15 K HA -0.023 4.297 4.320 -0.000 0.000 0.199 15 K C 0.863 177.417 176.600 -0.076 0.000 1.045 15 K CA 1.194 57.430 56.287 -0.086 0.000 0.962 15 K CB -0.104 32.358 32.500 -0.063 0.000 0.759 15 K HN 0.869 nan 8.250 nan 0.000 0.469 16 S N -2.567 113.067 115.700 -0.110 0.000 2.688 16 S HA 0.437 4.907 4.470 -0.000 0.000 0.275 16 S C 0.407 174.954 174.600 -0.088 0.000 1.175 16 S CA -0.583 57.571 58.200 -0.078 0.000 0.818 16 S CB 1.508 64.670 63.200 -0.062 0.000 1.157 16 S HN 0.020 nan 8.310 nan 0.000 0.482 17 G N -0.326 108.440 108.800 -0.056 0.000 3.233 17 G HA2 0.213 4.173 3.960 -0.000 0.000 0.234 17 G HA3 0.213 4.173 3.960 -0.000 0.000 0.234 17 G C 0.874 175.750 174.900 -0.040 0.000 1.137 17 G CA -0.415 44.658 45.100 -0.045 0.000 0.763 17 G HN 0.657 nan 8.290 nan 0.000 0.549 18 R N 0.150 120.621 120.500 -0.047 0.000 2.210 18 R HA 0.274 4.614 4.340 -0.000 0.000 0.203 18 R C 1.385 177.669 176.300 -0.026 0.000 1.010 18 R CA 0.357 56.441 56.100 -0.027 0.000 1.008 18 R CB 0.197 30.488 30.300 -0.016 0.000 0.923 18 R HN 0.263 nan 8.270 nan 0.000 0.469 19 A N 1.629 124.412 122.820 -0.063 0.000 2.425 19 A HA 0.250 4.570 4.320 -0.000 0.000 0.249 19 A C 0.144 177.708 177.584 -0.032 0.000 1.084 19 A CA -0.248 51.768 52.037 -0.035 0.000 0.781 19 A CB 0.403 19.337 19.000 -0.111 0.000 1.019 19 A HN 0.272 nan 8.150 nan 0.000 0.490 20 S N 0.922 116.628 115.700 0.009 0.000 2.475 20 S HA 0.422 4.892 4.470 -0.000 0.000 0.298 20 S C -0.112 174.470 174.600 -0.030 0.000 1.119 20 S CA -0.724 57.472 58.200 -0.007 0.000 1.085 20 S CB 0.945 64.155 63.200 0.017 0.000 1.028 20 S HN 1.096 nan 8.310 nan 0.000 0.489 21 C N 4.494 123.758 119.300 -0.061 0.000 2.651 21 C HA 0.271 4.731 4.460 -0.000 0.000 0.410 21 C C 1.484 176.426 174.990 -0.080 0.000 1.372 21 C CA -0.328 58.645 59.018 -0.074 0.000 1.707 21 C CB -0.866 26.908 27.740 0.056 0.000 2.501 21 C HN 0.917 nan 8.230 nan 0.000 0.598 22 K N 4.170 124.380 120.400 -0.317 0.000 2.555 22 K HA -0.041 4.279 4.320 -0.000 0.000 0.193 22 K C 1.722 178.286 176.600 -0.060 0.000 1.032 22 K CA 0.654 56.772 56.287 -0.283 0.000 1.004 22 K CB -0.096 32.105 32.500 -0.499 0.000 0.804 22 K HN 0.780 nan 8.250 nan 0.000 0.496 23 K N 0.283 120.750 120.400 0.112 0.000 2.161 23 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 23 K C 1.968 178.648 176.600 0.134 0.000 1.035 23 K CA 1.111 57.518 56.287 0.200 0.000 0.970 23 K CB 0.116 32.800 32.500 0.307 0.000 0.866 23 K HN 0.229 nan 8.250 nan 0.000 0.461 24 C N 0.389 119.790 119.300 0.168 0.000 2.780 24 C HA 0.344 4.804 4.460 -0.000 0.000 0.267 24 C C 1.505 176.564 174.990 0.115 0.000 1.266 24 C CA 0.443 59.544 59.018 0.138 0.000 1.709 24 C CB -0.133 27.703 27.740 0.161 0.000 1.975 24 C HN 0.707 nan 8.230 nan 0.000 0.582 25 S N -0.639 115.125 115.700 0.108 0.000 2.524 25 S HA -0.220 4.250 4.470 -0.000 0.000 0.254 25 S C -0.249 174.411 174.600 0.101 0.000 1.258 25 S CA 1.425 59.671 58.200 0.077 0.000 1.448 25 S CB -2.253 60.979 63.200 0.053 0.000 1.806 25 S HN 0.812 nan 8.310 nan 0.000 0.630 26 E N 2.906 123.206 120.200 0.168 0.000 2.408 26 E HA 0.463 4.813 4.350 -0.000 0.000 0.259 26 E C 0.809 177.528 176.600 0.199 0.000 1.110 26 E CA 0.565 57.078 56.400 0.189 0.000 0.929 26 E CB 1.013 30.836 29.700 0.205 0.000 0.971 26 E HN 0.776 nan 8.360 nan 0.000 0.438 27 S N 0.923 116.706 115.700 0.138 0.000 2.585 27 S HA 0.273 4.743 4.470 -0.000 0.000 0.273 27 S C 0.454 175.112 174.600 0.096 0.000 1.339 27 S CA -0.605 57.639 58.200 0.072 0.000 1.028 27 S CB 0.281 63.511 63.200 0.051 0.000 0.906 27 S HN 0.378 nan 8.310 nan 0.000 0.528 28 I N 3.019 123.550 120.570 -0.065 0.000 2.297 28 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 28 I C -2.343 173.759 176.117 -0.025 0.000 1.033 28 I CA -2.543 58.687 61.300 -0.117 0.000 1.253 28 I CB 1.069 38.895 38.000 -0.291 0.000 1.396 28 I HN 0.425 nan 8.210 nan 0.000 0.476 29 P HA -0.001 nan 4.420 nan 0.000 0.268 29 P C -0.347 176.953 177.300 -0.000 0.000 1.204 29 P CA -0.377 62.745 63.100 0.036 0.000 0.768 29 P CB 0.475 32.216 31.700 0.068 0.000 0.842 30 K N 3.118 123.507 120.400 -0.018 0.000 2.586 30 K HA -0.164 4.155 4.320 -0.000 0.000 0.280 30 K C 0.327 176.923 176.600 -0.008 0.000 0.972 30 K CA 0.810 57.080 56.287 -0.029 0.000 1.040 30 K CB -0.202 32.283 32.500 -0.026 0.000 0.870 30 K HN 0.522 nan 8.250 nan 0.000 0.497 31 D N 0.221 120.622 120.400 0.001 0.000 2.880 31 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 31 D C -0.129 176.231 176.300 0.100 0.000 1.059 31 D CA 1.695 55.715 54.000 0.033 0.000 1.019 31 D CB -1.327 39.452 40.800 -0.034 0.000 1.112 31 D HN 0.682 nan 8.370 nan 0.000 0.424 32 S N 0.077 115.830 115.700 0.089 0.000 2.593 32 S HA 0.362 4.832 4.470 -0.000 0.000 0.269 32 S C 0.178 174.892 174.600 0.191 0.000 1.334 32 S CA -0.886 57.398 58.200 0.140 0.000 1.015 32 S CB 2.019 65.293 63.200 0.124 0.000 0.912 32 S HN 0.258 nan 8.310 nan 0.000 0.541 33 L N 2.540 123.889 121.223 0.210 0.000 2.361 33 L HA 0.445 4.785 4.340 -0.000 0.000 0.278 33 L C 0.253 177.209 176.870 0.144 0.000 1.113 33 L CA 0.104 55.007 54.840 0.105 0.000 0.849 33 L CB -0.009 42.071 42.059 0.034 0.000 1.155 33 L HN 0.912 nan 8.230 nan 0.000 0.452 34 R N 4.924 125.470 120.500 0.077 0.000 2.795 34 R HA 0.826 5.166 4.340 -0.000 0.000 0.275 34 R C -1.487 175.002 176.300 0.316 0.000 0.981 34 R CA -0.961 55.247 56.100 0.180 0.000 0.917 34 R CB 1.706 31.989 30.300 -0.028 0.000 1.202 34 R HN 0.531 nan 8.270 nan 0.000 0.469 35 M N 1.290 121.133 119.600 0.405 0.000 2.530 35 M HA 0.666 5.146 4.480 -0.000 0.000 0.307 35 M C -1.079 175.442 176.300 0.368 0.000 1.161 35 M CA -0.988 54.430 55.300 0.195 0.000 0.903 35 M CB 2.591 34.875 32.600 -0.526 0.000 1.711 35 M HN 0.907 nan 8.290 nan 0.000 0.451 36 A N 2.484 125.328 122.820 0.040 0.000 2.435 36 A HA 0.818 5.138 4.320 -0.000 0.000 0.304 36 A C -1.335 176.275 177.584 0.044 0.000 1.064 36 A CA -0.711 51.240 52.037 -0.143 0.000 0.727 36 A CB 1.503 19.820 19.000 -1.139 0.000 1.284 36 A HN 0.952 nan 8.150 nan 0.000 0.415 37 I N 2.519 123.153 120.570 0.108 0.000 2.396 37 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 37 I C -0.519 175.478 176.117 -0.199 0.000 0.999 37 I CA -0.727 60.543 61.300 -0.050 0.000 1.310 37 I CB 0.762 38.691 38.000 -0.118 0.000 1.404 37 I HN 0.538 nan 8.210 nan 0.000 0.496 38 M N 7.647 127.080 119.600 -0.278 0.000 2.209 38 M HA 0.407 4.887 4.480 -0.000 0.000 0.355 38 M C -0.733 175.423 176.300 -0.241 0.000 1.171 38 M CA -0.604 54.526 55.300 -0.283 0.000 1.069 38 M CB 1.134 33.589 32.600 -0.242 0.000 1.622 38 M HN 0.240 nan 8.290 nan 0.000 0.459 39 V N 2.956 122.719 119.914 -0.253 0.000 2.680 39 V HA 0.343 4.462 4.120 -0.000 0.000 0.309 39 V C 0.069 176.044 176.094 -0.197 0.000 1.052 39 V CA -0.999 61.187 62.300 -0.191 0.000 0.908 39 V CB 2.230 33.956 31.823 -0.160 0.000 1.001 39 V HN 0.668 nan 8.190 nan 0.000 0.431 40 Q N 1.756 121.453 119.800 -0.171 0.000 2.304 40 Q HA 0.294 4.634 4.340 -0.000 0.000 0.260 40 Q C 0.155 176.003 176.000 -0.253 0.000 0.965 40 Q CA 0.231 55.913 55.803 -0.202 0.000 0.898 40 Q CB 1.614 30.258 28.738 -0.157 0.000 1.196 40 Q HN 0.785 nan 8.270 nan 0.000 0.402 41 S N 3.217 118.664 115.700 -0.422 0.000 2.565 41 S HA 0.304 4.774 4.470 -0.000 0.000 0.274 41 S C -1.606 172.759 174.600 -0.392 0.000 1.309 41 S CA -1.238 56.639 58.200 -0.539 0.000 1.043 41 S CB 0.577 62.985 63.200 -1.320 0.000 0.939 41 S HN 0.405 nan 8.310 nan 0.000 0.504 42 P HA 0.166 nan 4.420 nan 0.000 0.252 42 P C 0.978 178.207 177.300 -0.118 0.000 1.218 42 P CA 0.262 63.270 63.100 -0.154 0.000 0.807 42 P CB 0.186 31.832 31.700 -0.090 0.000 1.072 43 M N -0.516 119.010 119.600 -0.123 0.000 2.447 43 M HA 0.201 4.681 4.480 -0.000 0.000 0.264 43 M C 0.683 177.069 176.300 0.144 0.000 1.095 43 M CA 0.764 56.085 55.300 0.035 0.000 1.125 43 M CB -0.711 31.973 32.600 0.140 0.000 1.389 43 M HN -0.026 nan 8.290 nan 0.000 0.459 44 F N -2.451 117.491 119.950 -0.014 0.000 2.711 44 F HA 0.606 5.133 4.527 -0.000 0.000 0.313 44 F C -0.909 174.880 175.800 -0.018 0.000 1.141 44 F CA -2.175 55.817 58.000 -0.013 0.000 0.941 44 F CB 0.506 39.499 39.000 -0.012 0.000 1.349 44 F HN -0.246 nan 8.300 nan 0.000 0.464 45 D N 0.493 121.005 120.400 0.186 0.000 2.308 45 D HA 0.529 5.169 4.640 -0.000 0.000 0.251 45 D C 0.162 176.567 176.300 0.175 0.000 1.127 45 D CA 1.366 55.408 54.000 0.071 0.000 0.876 45 D CB 1.121 41.967 40.800 0.076 0.000 1.176 45 D HN 1.210 nan 8.370 nan 0.000 0.446 46 G N 2.336 111.136 108.800 -0.001 0.000 2.428 46 G HA2 0.038 3.998 3.960 -0.000 0.000 0.681 46 G HA3 0.038 3.998 3.960 -0.000 0.000 0.681 46 G C -1.153 173.701 174.900 -0.075 0.000 1.340 46 G CA -1.056 44.089 45.100 0.074 0.000 0.915 46 G HN 0.541 nan 8.290 nan 0.000 0.645 47 K N -0.421 119.968 120.400 -0.019 0.000 2.110 47 K HA 0.689 5.009 4.320 -0.000 0.000 0.263 47 K C -0.032 176.542 176.600 -0.044 0.000 0.975 47 K CA -0.809 55.420 56.287 -0.097 0.000 0.895 47 K CB 2.352 34.787 32.500 -0.109 0.000 1.060 47 K HN 0.384 nan 8.250 nan 0.000 0.448 48 V N 4.332 124.165 119.914 -0.135 0.000 2.435 48 V HA 0.353 4.473 4.120 -0.000 0.000 0.290 48 V C -2.187 173.689 176.094 -0.364 0.000 1.030 48 V CA -1.892 60.319 62.300 -0.147 0.000 0.881 48 V CB 1.412 33.147 31.823 -0.148 0.000 0.983 48 V HN 0.738 nan 8.190 nan 0.000 0.445 49 P HA 0.360 nan 4.420 nan 0.000 0.294 49 P C -1.199 175.695 177.300 -0.678 0.000 1.294 49 P CA -0.495 62.200 63.100 -0.674 0.000 0.827 49 P CB 0.897 31.982 31.700 -1.026 0.000 0.992 50 H N 2.455 121.298 119.070 -0.378 0.000 2.640 50 H HA 0.168 4.724 4.556 -0.000 0.000 0.297 50 H C -0.272 174.862 175.328 -0.323 0.000 1.073 50 H CA 0.032 55.917 56.048 -0.272 0.000 1.305 50 H CB 0.198 29.892 29.762 -0.113 0.000 1.404 50 H HN 0.445 nan 8.280 nan 0.000 0.459 51 W N 3.119 124.379 121.300 -0.067 0.000 2.381 51 W HA 0.356 5.015 4.660 -0.000 0.000 0.329 51 W C -0.383 175.983 176.519 -0.255 0.000 1.157 51 W CA -0.409 56.908 57.345 -0.047 0.000 1.240 51 W CB 0.864 30.296 29.460 -0.047 0.000 1.199 51 W HN 0.474 nan 8.180 nan 0.000 0.579 52 Y N -0.271 120.266 120.300 0.395 0.000 2.553 52 Y HA 0.267 4.817 4.550 -0.000 0.000 0.347 52 Y C 0.020 176.035 175.900 0.191 0.000 1.019 52 Y CA -1.559 56.688 58.100 0.246 0.000 1.032 52 Y CB 1.175 39.810 38.460 0.293 0.000 1.284 52 Y HN 0.314 nan 8.280 nan 0.000 0.466 53 H N 1.128 120.419 119.070 0.368 0.000 2.929 53 H HA -0.071 4.485 4.556 -0.000 0.000 0.358 53 H C 0.670 176.213 175.328 0.359 0.000 1.111 53 H CA 0.591 56.824 56.048 0.308 0.000 1.409 53 H CB 0.502 30.412 29.762 0.245 0.000 1.373 53 H HN 0.747 nan 8.280 nan 0.000 0.610 54 F N 1.803 121.963 119.950 0.349 0.000 2.087 54 F HA -0.329 4.198 4.527 -0.000 0.000 0.299 54 F C 2.426 178.487 175.800 0.434 0.000 1.100 54 F CA 2.069 60.257 58.000 0.313 0.000 1.226 54 F CB -0.521 38.637 39.000 0.263 0.000 0.983 54 F HN 0.604 nan 8.300 nan 0.000 0.479 55 S N -0.903 115.009 115.700 0.352 0.000 2.387 55 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 55 S C 2.186 176.935 174.600 0.248 0.000 1.026 55 S CA 1.094 59.460 58.200 0.276 0.000 0.972 55 S CB -1.549 61.808 63.200 0.262 0.000 0.814 55 S HN 0.494 nan 8.310 nan 0.000 0.477 56 C N 1.103 120.561 119.300 0.263 0.000 2.425 56 C HA 0.084 4.544 4.460 -0.000 0.000 0.277 56 C C 2.268 177.298 174.990 0.065 0.000 1.280 56 C CA 0.556 59.714 59.018 0.233 0.000 1.744 56 C CB -1.979 25.998 27.740 0.395 0.000 1.989 56 C HN 0.684 nan 8.230 nan 0.000 0.491 57 F N 0.650 120.471 119.950 -0.215 0.000 2.147 57 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 57 F C 1.840 177.229 175.800 -0.687 0.000 1.084 57 F CA 1.885 59.444 58.000 -0.734 0.000 1.268 57 F CB -0.323 38.138 39.000 -0.898 0.000 1.009 57 F HN 0.349 nan 8.300 nan 0.000 0.486 58 W N 0.337 121.542 121.300 -0.159 0.000 2.737 58 W HA 0.136 4.796 4.660 -0.000 0.000 0.262 58 W C 1.917 178.309 176.519 -0.211 0.000 1.282 58 W CA 0.194 57.426 57.345 -0.188 0.000 1.386 58 W CB -0.276 29.114 29.460 -0.117 0.000 1.099 58 W HN -0.202 nan 8.180 nan 0.000 0.621 59 K N 0.569 120.970 120.400 0.001 0.000 2.487 59 K HA 0.016 4.336 4.320 -0.000 0.000 0.192 59 K C 1.251 177.785 176.600 -0.109 0.000 1.027 59 K CA 0.703 56.979 56.287 -0.019 0.000 1.054 59 K CB 0.155 32.672 32.500 0.028 0.000 0.824 59 K HN 0.156 nan 8.250 nan 0.000 0.510 60 V N -3.893 115.867 119.914 -0.256 0.000 3.319 60 V HA 0.428 4.548 4.120 -0.000 0.000 0.317 60 V C 0.787 176.622 176.094 -0.433 0.000 1.411 60 V CA 0.128 62.239 62.300 -0.314 0.000 1.112 60 V CB 0.044 31.649 31.823 -0.364 0.000 1.031 60 V HN 0.287 nan 8.190 nan 0.000 0.448 61 G N 0.321 108.907 108.800 -0.357 0.000 2.132 61 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.234 61 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.234 61 G C -0.039 174.650 174.900 -0.351 0.000 0.989 61 G CA 0.232 45.158 45.100 -0.292 0.000 0.676 61 G HN 0.693 nan 8.290 nan 0.000 0.522 62 H N 0.449 119.256 119.070 -0.439 0.000 2.652 62 H HA 0.612 5.168 4.556 -0.000 0.000 0.349 62 H C 0.186 175.341 175.328 -0.288 0.000 1.099 62 H CA 0.820 56.542 56.048 -0.544 0.000 1.417 62 H CB 1.710 30.634 29.762 -1.397 0.000 1.457 62 H HN 0.261 nan 8.280 nan 0.000 0.568 63 S N 3.739 119.445 115.700 0.011 0.000 2.672 63 S HA 0.524 4.994 4.470 -0.000 0.000 0.291 63 S C -0.768 173.856 174.600 0.040 0.000 1.145 63 S CA -0.755 57.494 58.200 0.082 0.000 1.013 63 S CB 0.144 63.383 63.200 0.066 0.000 1.017 63 S HN 0.486 nan 8.310 nan 0.000 0.487 64 I N 5.015 125.642 120.570 0.096 0.000 2.447 64 I HA 0.470 4.640 4.170 -0.000 0.000 0.287 64 I C 0.485 176.598 176.117 -0.007 0.000 1.023 64 I CA -0.828 60.469 61.300 -0.005 0.000 1.083 64 I CB 2.054 40.020 38.000 -0.056 0.000 1.245 64 I HN 0.536 nan 8.210 nan 0.000 0.434 65 R N 2.662 123.103 120.500 -0.098 0.000 2.064 65 R HA 0.157 4.497 4.340 -0.000 0.000 0.221 65 R C 0.193 176.175 176.300 -0.531 0.000 1.136 65 R CA 1.109 57.010 56.100 -0.332 0.000 0.980 65 R CB -0.022 30.029 30.300 -0.414 0.000 0.876 65 R HN 0.476 nan 8.270 nan 0.000 0.437 66 H N -0.258 118.791 119.070 -0.034 0.000 2.791 66 H HA 0.271 4.827 4.556 -0.000 0.000 0.272 66 H C -2.052 173.177 175.328 -0.165 0.000 1.188 66 H CA -2.242 53.752 56.048 -0.091 0.000 1.436 66 H CB 1.566 31.288 29.762 -0.067 0.000 1.467 66 H HN -0.079 nan 8.280 nan 0.000 0.500 67 P HA -0.259 nan 4.420 nan 0.000 0.212 67 P C 1.449 178.333 177.300 -0.692 0.000 1.174 67 P CA 1.755 64.592 63.100 -0.438 0.000 0.934 67 P CB 0.315 31.648 31.700 -0.612 0.000 0.791 68 D N -0.555 119.245 120.400 -1.000 0.000 2.191 68 D HA -0.193 4.447 4.640 -0.000 0.000 0.190 68 D C 1.906 178.103 176.300 -0.171 0.000 1.007 68 D CA 1.915 55.560 54.000 -0.592 0.000 0.865 68 D CB -1.085 39.567 40.800 -0.247 0.000 0.929 68 D HN 0.234 nan 8.370 nan 0.000 0.447 69 V N -0.357 119.492 119.914 -0.108 0.000 2.992 69 V HA -0.003 4.117 4.120 -0.000 0.000 0.250 69 V C 1.751 177.857 176.094 0.020 0.000 1.090 69 V CA 0.991 63.278 62.300 -0.021 0.000 1.101 69 V CB -0.068 31.741 31.823 -0.023 0.000 0.743 69 V HN -0.007 nan 8.190 nan 0.000 0.468 70 E N 0.264 120.484 120.200 0.033 0.000 2.400 70 E HA 0.188 4.538 4.350 -0.000 0.000 0.195 70 E C 0.087 176.779 176.600 0.153 0.000 1.012 70 E CA 0.277 56.747 56.400 0.116 0.000 0.875 70 E CB 0.908 30.713 29.700 0.175 0.000 0.859 70 E HN 0.524 nan 8.360 nan 0.000 0.498 71 V N 2.467 122.429 119.914 0.079 0.000 2.326 71 V HA 0.097 4.216 4.120 -0.000 0.000 0.281 71 V C -0.488 175.683 176.094 0.128 0.000 1.015 71 V CA -0.973 61.397 62.300 0.115 0.000 0.823 71 V CB 1.267 33.130 31.823 0.067 0.000 1.009 71 V HN 0.026 nan 8.190 nan 0.000 0.436 72 D N 3.842 124.306 120.400 0.106 0.000 2.488 72 D HA 0.387 5.027 4.640 -0.000 0.000 0.238 72 D C 1.285 177.655 176.300 0.117 0.000 1.138 72 D CA 2.054 56.111 54.000 0.096 0.000 0.873 72 D CB 1.059 41.896 40.800 0.061 0.000 1.183 72 D HN 0.922 nan 8.370 nan 0.000 0.458 73 G N 2.979 111.849 108.800 0.117 0.000 2.199 73 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.254 73 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.254 73 G C 0.895 175.851 174.900 0.094 0.000 0.982 73 G CA 0.359 45.514 45.100 0.091 0.000 0.632 73 G HN 0.565 nan 8.290 nan 0.000 0.529 74 F N 3.022 122.975 119.950 0.005 0.000 2.065 74 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 74 F C 2.735 178.535 175.800 0.000 0.000 1.112 74 F CA 2.998 60.994 58.000 -0.007 0.000 1.212 74 F CB -0.295 38.708 39.000 0.005 0.000 0.975 74 F HN 0.423 nan 8.300 nan 0.000 0.476 75 S N -0.815 114.935 115.700 0.083 0.000 2.507 75 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 75 S C 1.283 175.864 174.600 -0.032 0.000 0.988 75 S CA 1.058 59.255 58.200 -0.005 0.000 0.944 75 S CB -0.470 62.825 63.200 0.158 0.000 0.762 75 S HN 0.522 nan 8.310 nan 0.000 0.526 76 E N 0.825 121.011 120.200 -0.024 0.000 2.479 76 E HA 0.340 4.690 4.350 -0.000 0.000 0.193 76 E C 0.157 176.755 176.600 -0.003 0.000 1.049 76 E CA -0.158 56.246 56.400 0.008 0.000 0.870 76 E CB -0.071 29.650 29.700 0.036 0.000 0.944 76 E HN 0.550 nan 8.360 nan 0.000 0.492 77 L N 1.409 122.560 121.223 -0.120 0.000 2.473 77 L HA 0.167 4.507 4.340 -0.000 0.000 0.268 77 L C 0.841 177.722 176.870 0.019 0.000 1.215 77 L CA -0.265 54.513 54.840 -0.103 0.000 0.823 77 L CB 0.469 42.340 42.059 -0.313 0.000 1.099 77 L HN 0.019 nan 8.230 nan 0.000 0.483 78 R N 0.802 121.400 120.500 0.164 0.000 2.811 78 R HA -0.136 4.204 4.340 -0.000 0.000 0.265 78 R C 1.020 177.374 176.300 0.091 0.000 1.026 78 R CA 0.078 56.259 56.100 0.136 0.000 1.142 78 R CB 0.446 30.822 30.300 0.126 0.000 1.027 78 R HN 0.726 nan 8.270 nan 0.000 0.465 79 W N 3.281 124.552 121.300 -0.049 0.000 2.335 79 W HA -0.264 4.396 4.660 0.000 0.000 0.311 79 W C 1.227 177.711 176.519 -0.058 0.000 1.213 79 W CA 2.279 59.587 57.345 -0.062 0.000 1.274 79 W CB -0.175 29.264 29.460 -0.035 0.000 1.148 79 W HN 0.747 nan 8.180 nan 0.000 0.498 80 D N -0.182 120.258 120.400 0.067 0.000 2.144 80 D HA -0.228 4.412 4.640 -0.000 0.000 0.199 80 D C 1.387 177.604 176.300 -0.139 0.000 0.984 80 D CA 1.549 55.527 54.000 -0.036 0.000 0.834 80 D CB -1.266 39.559 40.800 0.042 0.000 0.955 80 D HN 0.091 nan 8.370 nan 0.000 0.465 81 D N 0.610 120.939 120.400 -0.119 0.000 2.178 81 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 81 D C 2.200 178.346 176.300 -0.257 0.000 0.974 81 D CA 0.660 54.554 54.000 -0.176 0.000 0.841 81 D CB -0.182 40.567 40.800 -0.085 0.000 0.953 81 D HN 0.426 nan 8.370 nan 0.000 0.478 82 Q N 0.019 119.594 119.800 -0.375 0.000 2.084 82 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 82 Q C 2.017 177.849 176.000 -0.280 0.000 0.978 82 Q CA 0.917 56.388 55.803 -0.553 0.000 0.844 82 Q CB 0.050 28.279 28.738 -0.848 0.000 0.898 82 Q HN 0.244 nan 8.270 nan 0.000 0.426 83 Q N 0.567 120.147 119.800 -0.367 0.000 2.187 83 Q HA -0.060 4.280 4.340 -0.000 0.000 0.199 83 Q C 1.744 177.681 176.000 -0.105 0.000 0.957 83 Q CA 0.917 56.577 55.803 -0.238 0.000 0.857 83 Q CB -0.201 28.376 28.738 -0.269 0.000 0.929 83 Q HN 0.277 nan 8.270 nan 0.000 0.453 84 K N 0.538 120.866 120.400 -0.119 0.000 2.032 84 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 84 K C 2.007 178.631 176.600 0.040 0.000 1.048 84 K CA 1.271 57.507 56.287 -0.086 0.000 0.927 84 K CB 0.088 32.457 32.500 -0.218 0.000 0.712 84 K HN 0.011 nan 8.250 nan 0.000 0.441 85 V N 1.641 121.611 119.914 0.093 0.000 2.295 85 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 85 V C 2.462 178.685 176.094 0.216 0.000 1.049 85 V CA 2.061 64.574 62.300 0.355 0.000 1.024 85 V CB -0.455 31.630 31.823 0.436 0.000 0.648 85 V HN 0.417 nan 8.190 nan 0.000 0.447 86 K N 0.031 120.528 120.400 0.161 0.000 2.057 86 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 86 K C 2.197 178.781 176.600 -0.027 0.000 1.049 86 K CA 1.703 58.024 56.287 0.056 0.000 0.931 86 K CB -0.076 32.460 32.500 0.059 0.000 0.714 86 K HN 0.376 nan 8.250 nan 0.000 0.440 87 K N -0.634 119.743 120.400 -0.039 0.000 2.076 87 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 87 K C 2.039 178.546 176.600 -0.155 0.000 1.051 87 K CA 1.633 57.873 56.287 -0.077 0.000 0.949 87 K CB 0.013 32.479 32.500 -0.057 0.000 0.726 87 K HN 0.102 nan 8.250 nan 0.000 0.443 88 T N 1.008 115.443 114.554 -0.198 0.000 2.788 88 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 88 T C 1.940 176.190 174.700 -0.750 0.000 1.044 88 T CA 1.352 63.158 62.100 -0.490 0.000 1.139 88 T CB -0.272 68.238 68.868 -0.596 0.000 0.867 88 T HN 0.312 nan 8.240 nan 0.000 0.454 89 A N 1.651 124.150 122.820 -0.536 0.000 1.877 89 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 89 A C 2.190 179.649 177.584 -0.208 0.000 1.186 89 A CA 1.759 53.599 52.037 -0.329 0.000 0.620 89 A CB -0.575 18.406 19.000 -0.032 0.000 0.822 89 A HN 0.578 nan 8.150 nan 0.000 0.443 90 E N -0.198 119.900 120.200 -0.169 0.000 2.023 90 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 90 E C 2.209 178.730 176.600 -0.132 0.000 1.003 90 E CA 1.074 57.400 56.400 -0.124 0.000 0.809 90 E CB -0.392 29.253 29.700 -0.091 0.000 0.755 90 E HN 0.587 nan 8.360 nan 0.000 0.449 91 A N 0.951 123.672 122.820 -0.164 0.000 2.204 91 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 91 A C 1.191 178.694 177.584 -0.134 0.000 1.165 91 A CA 1.429 53.378 52.037 -0.147 0.000 0.671 91 A CB -0.933 17.964 19.000 -0.173 0.000 0.792 91 A HN 0.416 nan 8.150 nan 0.000 0.473 92 G N 0.000 108.714 108.800 -0.143 0.000 5.446 92 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 92 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925