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 2c7c_1_R DATA FIRST_RESID 3 DATA SEQUENCE IRPLHDRVIV KRKEVETKSA GGIVLTGSAA AKSTRGEVLA VGNGRILENG DATA SEQUENCE EVKPLDVKVG DIVIFNDGYG VKSEKIDNEE VLIMSESDIL AIV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.108 176.117 -0.014 0.000 1.063 3 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 3 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 4 R N 2.649 123.139 120.500 -0.017 0.000 2.772 4 R HA 0.720 5.060 4.340 -0.000 0.000 0.288 4 R C -3.088 173.199 176.300 -0.021 0.000 1.365 4 R CA -1.056 55.036 56.100 -0.014 0.000 1.023 4 R CB 0.903 31.198 30.300 -0.008 0.000 1.261 4 R HN 0.784 nan 8.270 nan 0.000 0.422 5 P HA 0.159 nan 4.420 nan 0.000 0.279 5 P C -0.585 176.697 177.300 -0.031 0.000 1.239 5 P CA -0.555 62.523 63.100 -0.037 0.000 0.789 5 P CB 0.935 32.612 31.700 -0.038 0.000 0.933 6 L N 4.875 126.055 121.223 -0.072 0.000 2.923 6 L HA 0.176 4.516 4.340 -0.000 0.000 0.231 6 L C -0.221 176.489 176.870 -0.268 0.000 1.300 6 L CA -0.014 54.763 54.840 -0.106 0.000 1.184 6 L CB -2.359 39.621 42.059 -0.131 0.000 1.511 6 L HN 0.851 nan 8.230 nan 0.000 0.448 7 H N -0.769 118.287 119.070 -0.022 0.000 4.084 7 H HA -0.257 4.298 4.556 -0.000 0.000 0.256 7 H C 0.645 175.960 175.328 -0.023 0.000 0.603 7 H CA 0.727 56.763 56.048 -0.020 0.000 0.723 7 H CB -1.160 28.593 29.762 -0.015 0.000 1.176 7 H HN 0.572 nan 8.280 nan 0.000 0.296 8 D N -0.876 119.595 120.400 0.118 0.000 2.463 8 D HA -0.295 4.345 4.640 -0.000 0.000 0.165 8 D C -0.045 176.244 176.300 -0.017 0.000 1.471 8 D CA 2.132 56.157 54.000 0.042 0.000 1.333 8 D CB -0.237 40.591 40.800 0.047 0.000 1.227 8 D HN 0.817 nan 8.370 nan 0.000 0.427 9 R N 0.240 120.710 120.500 -0.051 0.000 2.590 9 R HA 0.456 4.796 4.340 -0.000 0.000 0.274 9 R C -0.225 176.039 176.300 -0.061 0.000 1.061 9 R CA -0.171 55.884 56.100 -0.075 0.000 1.081 9 R CB 0.683 30.924 30.300 -0.099 0.000 0.984 9 R HN 0.113 nan 8.270 nan 0.000 0.448 10 V N 4.513 124.379 119.914 -0.080 0.000 2.540 10 V HA 0.444 4.564 4.120 -0.000 0.000 0.302 10 V C 0.473 176.502 176.094 -0.108 0.000 1.035 10 V CA -0.759 61.491 62.300 -0.083 0.000 0.873 10 V CB 1.978 33.750 31.823 -0.086 0.000 0.992 10 V HN 0.541 nan 8.190 nan 0.000 0.428 11 I N 5.711 126.227 120.570 -0.090 0.000 2.336 11 I HA 0.644 4.814 4.170 -0.000 0.000 0.292 11 I C -0.056 176.005 176.117 -0.094 0.000 0.991 11 I CA -0.516 60.728 61.300 -0.093 0.000 1.227 11 I CB 1.562 39.522 38.000 -0.066 0.000 1.366 11 I HN 0.566 nan 8.210 nan 0.000 0.466 12 V N 3.628 123.471 119.914 -0.117 0.000 3.156 12 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 12 V C -1.164 174.885 176.094 -0.076 0.000 1.234 12 V CA -0.904 61.332 62.300 -0.107 0.000 1.065 12 V CB 2.303 34.019 31.823 -0.178 0.000 1.088 12 V HN 0.838 nan 8.190 nan 0.000 0.451 13 K N 0.798 121.175 120.400 -0.037 0.000 2.468 13 K HA 0.617 4.937 4.320 -0.000 0.000 0.252 13 K C -0.772 175.856 176.600 0.048 0.000 0.932 13 K CA -0.823 55.461 56.287 -0.005 0.000 0.794 13 K CB 2.784 35.284 32.500 0.000 0.000 1.241 13 K HN 0.824 nan 8.250 nan 0.000 0.428 14 R N 2.207 122.760 120.500 0.089 0.000 2.594 14 R HA 0.108 4.448 4.340 -0.000 0.000 0.272 14 R C -0.122 176.236 176.300 0.097 0.000 1.074 14 R CA -0.314 55.886 56.100 0.166 0.000 1.105 14 R CB 0.741 31.163 30.300 0.204 0.000 1.008 14 R HN 0.565 nan 8.270 nan 0.000 0.472 15 K N 2.463 122.915 120.400 0.088 0.000 2.234 15 K HA -0.037 4.283 4.320 -0.000 0.000 0.251 15 K C 0.154 176.776 176.600 0.036 0.000 1.011 15 K CA 0.137 56.452 56.287 0.048 0.000 0.889 15 K CB 0.348 32.867 32.500 0.033 0.000 1.011 15 K HN 0.672 nan 8.250 nan 0.000 0.505 16 E N 0.439 120.652 120.200 0.023 0.000 2.436 16 E HA -0.018 4.332 4.350 -0.000 0.000 0.262 16 E C -0.367 176.238 176.600 0.008 0.000 1.063 16 E CA -0.192 56.217 56.400 0.016 0.000 0.944 16 E CB 0.247 29.954 29.700 0.011 0.000 0.950 16 E HN 0.060 nan 8.360 nan 0.000 0.444 17 V N 2.843 122.761 119.914 0.006 0.000 2.427 17 V HA 0.037 4.157 4.120 -0.000 0.000 0.268 17 V C 0.145 176.236 176.094 -0.005 0.000 1.046 17 V CA 0.263 62.563 62.300 -0.001 0.000 0.970 17 V CB -1.187 30.638 31.823 0.003 0.000 1.001 17 V HN 0.769 nan 8.190 nan 0.000 0.476 18 E N 2.236 122.429 120.200 -0.011 0.000 7.597 18 E HA -0.142 4.208 4.350 -0.000 0.000 0.453 18 E C -0.340 176.255 176.600 -0.009 0.000 0.390 18 E CA 0.253 56.645 56.400 -0.012 0.000 0.710 18 E CB -0.343 29.351 29.700 -0.010 0.000 0.966 18 E HN 0.725 nan 8.360 nan 0.000 0.263 19 T N 4.048 118.596 114.554 -0.010 0.000 2.776 19 T HA 0.130 4.480 4.350 -0.000 0.000 0.292 19 T C 0.926 175.622 174.700 -0.006 0.000 0.921 19 T CA -0.378 61.718 62.100 -0.007 0.000 1.038 19 T CB 0.433 69.296 68.868 -0.008 0.000 0.910 19 T HN 0.264 nan 8.240 nan 0.000 0.536 20 K N 1.447 121.845 120.400 -0.004 0.000 2.574 20 K HA -0.007 4.313 4.320 -0.000 0.000 0.193 20 K C 1.670 178.268 176.600 -0.003 0.000 1.035 20 K CA 0.292 56.577 56.287 -0.003 0.000 0.982 20 K CB 0.216 32.715 32.500 -0.002 0.000 0.795 20 K HN 0.550 nan 8.250 nan 0.000 0.491 21 S N -1.774 113.924 115.700 -0.003 0.000 2.730 21 S HA 0.313 4.783 4.470 -0.000 0.000 0.244 21 S C 1.525 176.123 174.600 -0.004 0.000 1.022 21 S CA -0.130 58.068 58.200 -0.003 0.000 1.014 21 S CB 0.834 64.033 63.200 -0.002 0.000 0.963 21 S HN 0.151 nan 8.310 nan 0.000 0.540 22 A N 1.642 124.459 122.820 -0.005 0.000 2.186 22 A HA 0.226 4.546 4.320 -0.000 0.000 0.219 22 A C 2.030 179.611 177.584 -0.005 0.000 1.159 22 A CA 1.335 53.369 52.037 -0.006 0.000 0.680 22 A CB -1.190 17.805 19.000 -0.008 0.000 0.787 22 A HN 0.655 nan 8.150 nan 0.000 0.467 23 G N -1.943 106.854 108.800 -0.004 0.000 2.464 23 G HA2 0.310 4.270 3.960 -0.000 0.000 0.217 23 G HA3 0.310 4.270 3.960 -0.000 0.000 0.217 23 G C 1.186 176.084 174.900 -0.003 0.000 1.138 23 G CA 1.036 46.134 45.100 -0.004 0.000 0.793 23 G HN 1.523 nan 8.290 nan 0.000 0.539 24 G N -0.251 108.547 108.800 -0.003 0.000 3.151 24 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.197 24 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.197 24 G C 1.162 176.061 174.900 -0.002 0.000 1.682 24 G CA 0.226 45.324 45.100 -0.002 0.000 1.205 24 G HN 0.326 nan 8.290 nan 0.000 0.510 25 I N 1.247 121.816 120.570 -0.002 0.000 3.718 25 I HA 0.246 4.416 4.170 -0.000 0.000 0.297 25 I C 1.043 177.159 176.117 -0.002 0.000 1.220 25 I CA 0.022 61.321 61.300 -0.002 0.000 1.381 25 I CB 0.644 38.643 38.000 -0.001 0.000 1.238 25 I HN 0.055 nan 8.210 nan 0.000 0.448 26 V N 4.065 123.978 119.914 -0.002 0.000 2.557 26 V HA -0.064 4.056 4.120 -0.000 0.000 0.301 26 V C 0.392 176.484 176.094 -0.002 0.000 1.026 26 V CA 0.378 62.677 62.300 -0.002 0.000 1.137 26 V CB 0.483 32.304 31.823 -0.003 0.000 0.917 26 V HN 0.172 nan 8.190 nan 0.000 0.484 27 L N 4.796 126.018 121.223 -0.002 0.000 2.439 27 L HA 0.561 4.901 4.340 -0.000 0.000 0.261 27 L C 0.417 177.285 176.870 -0.002 0.000 1.153 27 L CA 0.363 55.202 54.840 -0.002 0.000 0.808 27 L CB 1.768 43.827 42.059 -0.001 0.000 1.126 27 L HN 0.819 nan 8.230 nan 0.000 0.460 28 T N 0.921 115.473 114.554 -0.002 0.000 2.792 28 T HA 0.536 4.886 4.350 -0.000 0.000 0.303 28 T C 0.179 174.878 174.700 -0.002 0.000 1.310 28 T CA 0.079 62.178 62.100 -0.003 0.000 1.007 28 T CB 1.508 70.373 68.868 -0.004 0.000 1.335 28 T HN 0.704 nan 8.240 nan 0.000 0.504 29 G N 0.911 109.710 108.800 -0.002 0.000 3.199 29 G HA2 0.510 4.470 3.960 -0.000 0.000 0.184 29 G HA3 0.510 4.470 3.960 -0.000 0.000 0.184 29 G C -0.484 174.415 174.900 -0.002 0.000 1.974 29 G CA -0.145 44.954 45.100 -0.001 0.000 0.885 29 G HN 0.808 nan 8.290 nan 0.000 0.575 30 S N -0.802 114.897 115.700 -0.002 0.000 2.571 30 S HA 0.554 5.024 4.470 -0.000 0.000 0.284 30 S C 0.728 175.327 174.600 -0.003 0.000 1.128 30 S CA 0.051 58.250 58.200 -0.002 0.000 0.970 30 S CB 1.902 65.101 63.200 -0.001 0.000 1.039 30 S HN 0.775 nan 8.310 nan 0.000 0.485 31 A N 2.250 125.068 122.820 -0.004 0.000 2.014 31 A HA 0.539 4.859 4.320 -0.000 0.000 0.218 31 A C 1.221 178.803 177.584 -0.004 0.000 1.163 31 A CA 0.939 52.973 52.037 -0.005 0.000 0.652 31 A CB -0.656 18.340 19.000 -0.007 0.000 0.808 31 A HN 2.167 nan 8.150 nan 0.000 0.449 32 A N -2.636 120.182 122.820 -0.003 0.000 3.332 32 A HA 0.280 4.600 4.320 -0.000 0.000 0.264 32 A C 0.588 178.170 177.584 -0.003 0.000 1.338 32 A CA 0.872 52.908 52.037 -0.002 0.000 0.753 32 A CB -1.956 17.045 19.000 0.001 0.000 1.025 32 A HN 2.042 nan 8.150 nan 0.000 0.476 33 A N -0.074 122.742 122.820 -0.007 0.000 3.696 33 A HA 0.938 5.258 4.320 -0.000 0.000 0.156 33 A C 0.814 178.392 177.584 -0.010 0.000 1.732 33 A CA 0.982 53.012 52.037 -0.012 0.000 1.004 33 A CB 0.340 19.328 19.000 -0.020 0.000 1.799 33 A HN 1.194 nan 8.150 nan 0.000 0.665 34 K N -2.799 117.589 120.400 -0.021 0.000 2.071 34 K HA 0.662 4.982 4.320 -0.000 0.000 0.308 34 K C -1.025 175.551 176.600 -0.039 0.000 0.953 34 K CA 0.135 56.411 56.287 -0.018 0.000 0.746 34 K CB 1.255 33.752 32.500 -0.005 0.000 3.469 34 K HN 0.604 nan 8.250 nan 0.000 1.213 35 S N -0.668 114.991 115.700 -0.068 0.000 2.592 35 S HA 0.236 4.706 4.470 -0.000 0.000 0.275 35 S C -0.308 174.148 174.600 -0.240 0.000 1.169 35 S CA -0.230 57.910 58.200 -0.099 0.000 0.958 35 S CB 1.047 64.225 63.200 -0.036 0.000 1.095 35 S HN 0.589 nan 8.310 nan 0.000 0.471 36 T N 1.315 115.683 114.554 -0.311 0.000 3.067 36 T HA 0.212 4.562 4.350 -0.000 0.000 0.261 36 T C 0.629 175.037 174.700 -0.486 0.000 1.110 36 T CA 0.358 62.115 62.100 -0.571 0.000 1.113 36 T CB -0.044 68.620 68.868 -0.341 0.000 0.917 36 T HN 0.331 nan 8.240 nan 0.000 0.499 37 R N 1.205 121.609 120.500 -0.160 0.000 2.349 37 R HA 0.717 5.057 4.340 -0.000 0.000 0.299 37 R C 0.325 176.733 176.300 0.180 0.000 1.027 37 R CA 0.048 56.161 56.100 0.021 0.000 0.958 37 R CB 1.452 31.759 30.300 0.011 0.000 1.047 37 R HN 0.405 nan 8.270 nan 0.000 0.468 38 G N 0.541 109.499 108.800 0.265 0.000 2.659 38 G HA2 0.349 4.309 3.960 -0.000 0.000 0.296 38 G HA3 0.349 4.309 3.960 -0.000 0.000 0.296 38 G C -1.455 173.509 174.900 0.107 0.000 1.369 38 G CA -0.592 44.640 45.100 0.219 0.000 0.937 38 G HN 0.504 nan 8.290 nan 0.000 0.485 39 E N 0.768 121.003 120.200 0.058 0.000 2.200 39 E HA 0.432 4.782 4.350 -0.000 0.000 0.283 39 E C -0.295 176.307 176.600 0.003 0.000 1.015 39 E CA -0.538 55.878 56.400 0.028 0.000 0.819 39 E CB 1.409 31.121 29.700 0.020 0.000 1.081 39 E HN 0.178 nan 8.360 nan 0.000 0.397 40 V N 6.798 126.710 119.914 -0.003 0.000 2.508 40 V HA 0.022 4.142 4.120 -0.000 0.000 0.281 40 V C 1.088 177.170 176.094 -0.020 0.000 1.041 40 V CA 0.224 62.511 62.300 -0.022 0.000 1.016 40 V CB 0.960 32.773 31.823 -0.018 0.000 0.984 40 V HN 0.802 nan 8.190 nan 0.000 0.478 41 L N 3.644 124.849 121.223 -0.030 0.000 2.500 41 L HA 0.610 4.950 4.340 -0.000 0.000 0.219 41 L C 0.781 177.636 176.870 -0.024 0.000 1.057 41 L CA 0.705 55.530 54.840 -0.024 0.000 0.854 41 L CB 0.239 42.281 42.059 -0.028 0.000 1.078 41 L HN 0.748 nan 8.230 nan 0.000 0.480 42 A N -0.379 122.422 122.820 -0.031 0.000 2.605 42 A HA 0.684 5.004 4.320 -0.000 0.000 0.294 42 A C -1.548 176.017 177.584 -0.032 0.000 1.062 42 A CA -0.398 51.623 52.037 -0.027 0.000 0.682 42 A CB 1.627 20.612 19.000 -0.026 0.000 1.278 42 A HN -0.209 nan 8.150 nan 0.000 0.410 43 V N 0.697 120.598 119.914 -0.023 0.000 2.789 43 V HA 0.722 4.842 4.120 -0.000 0.000 0.311 43 V C 0.990 177.076 176.094 -0.012 0.000 1.073 43 V CA -0.137 62.150 62.300 -0.021 0.000 0.921 43 V CB 1.820 33.635 31.823 -0.015 0.000 1.009 43 V HN 1.573 nan 8.190 nan 0.000 0.426 44 G N 1.748 110.543 108.800 -0.009 0.000 2.684 44 G HA2 0.136 4.096 3.960 -0.000 0.000 0.255 44 G HA3 0.136 4.096 3.960 -0.000 0.000 0.255 44 G C 0.577 175.489 174.900 0.020 0.000 1.219 44 G CA -0.201 44.905 45.100 0.010 0.000 0.901 44 G HN 0.835 nan 8.290 nan 0.000 0.548 45 N N -0.086 118.636 118.700 0.036 0.000 2.364 45 N HA 0.240 4.980 4.740 -0.000 0.000 0.183 45 N C 1.171 176.693 175.510 0.019 0.000 1.022 45 N CA 1.525 54.590 53.050 0.025 0.000 0.883 45 N CB 0.089 38.592 38.487 0.028 0.000 0.965 45 N HN 1.060 nan 8.380 nan 0.000 0.438 46 G N -0.491 108.326 108.800 0.029 0.000 2.298 46 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.309 46 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.309 46 G C -1.517 173.407 174.900 0.040 0.000 1.279 46 G CA -0.878 44.235 45.100 0.023 0.000 1.042 46 G HN 0.245 nan 8.290 nan 0.000 0.480 47 R N -0.160 120.353 120.500 0.022 0.000 2.480 47 R HA 0.690 5.030 4.340 -0.000 0.000 0.306 47 R C 0.925 177.216 176.300 -0.016 0.000 0.958 47 R CA -0.833 55.283 56.100 0.027 0.000 0.861 47 R CB 0.953 31.270 30.300 0.027 0.000 1.171 47 R HN 0.466 nan 8.270 nan 0.000 0.445 48 I N 3.689 124.226 120.570 -0.056 0.000 2.296 48 I HA -0.071 4.099 4.170 -0.000 0.000 0.242 48 I C 0.764 176.849 176.117 -0.054 0.000 1.087 48 I CA 0.370 61.609 61.300 -0.101 0.000 1.393 48 I CB -0.021 37.843 38.000 -0.225 0.000 1.093 48 I HN 0.443 nan 8.210 nan 0.000 0.421 49 L N 1.320 122.524 121.223 -0.031 0.000 2.492 49 L HA -0.082 4.258 4.340 -0.000 0.000 0.280 49 L C 1.158 178.023 176.870 -0.009 0.000 1.240 49 L CA 0.492 55.324 54.840 -0.014 0.000 0.831 49 L CB 0.098 42.159 42.059 0.003 0.000 1.100 49 L HN 0.322 nan 8.230 nan 0.000 0.505 50 E N 0.936 121.132 120.200 -0.007 0.000 4.217 50 E HA -0.309 4.041 4.350 -0.000 0.000 0.365 50 E C 0.770 177.364 176.600 -0.010 0.000 0.647 50 E CA 1.083 57.480 56.400 -0.005 0.000 1.399 50 E CB -1.232 28.467 29.700 -0.002 0.000 1.766 50 E HN 0.911 nan 8.360 nan 0.000 0.394 51 N N -2.138 116.553 118.700 -0.015 0.000 2.886 51 N HA -0.231 4.509 4.740 -0.000 0.000 0.223 51 N C 0.489 175.988 175.510 -0.018 0.000 0.828 51 N CA 1.536 54.575 53.050 -0.018 0.000 1.180 51 N CB -1.227 37.251 38.487 -0.014 0.000 0.972 51 N HN 0.494 nan 8.380 nan 0.000 0.616 52 G N 0.923 109.715 108.800 -0.014 0.000 2.716 52 G HA2 0.394 4.354 3.960 -0.000 0.000 0.296 52 G HA3 0.394 4.354 3.960 -0.000 0.000 0.296 52 G C -0.314 174.577 174.900 -0.014 0.000 0.811 52 G CA 0.850 45.943 45.100 -0.012 0.000 1.758 52 G HN 0.641 nan 8.290 nan 0.000 0.512 53 E N -0.865 119.325 120.200 -0.017 0.000 8.957 53 E HA -0.237 4.113 4.350 -0.000 0.000 0.219 53 E C -0.570 176.014 176.600 -0.027 0.000 1.448 53 E CA 0.316 56.704 56.400 -0.020 0.000 2.519 53 E CB -0.666 29.025 29.700 -0.014 0.000 1.189 53 E HN 0.288 nan 8.360 nan 0.000 0.444 54 V N 2.099 121.995 119.914 -0.029 0.000 2.320 54 V HA 0.121 4.241 4.120 -0.000 0.000 0.265 54 V C 0.422 176.506 176.094 -0.017 0.000 1.048 54 V CA -0.206 62.074 62.300 -0.033 0.000 0.865 54 V CB 0.379 32.177 31.823 -0.042 0.000 1.043 54 V HN 0.385 nan 8.190 nan 0.000 0.474 55 K N 6.475 126.868 120.400 -0.012 0.000 2.349 55 K HA 0.401 4.721 4.320 -0.000 0.000 0.288 55 K C -2.716 173.885 176.600 0.001 0.000 1.058 55 K CA -1.497 54.787 56.287 -0.005 0.000 0.953 55 K CB 1.140 33.638 32.500 -0.003 0.000 0.997 55 K HN 0.296 nan 8.250 nan 0.000 0.477 56 P HA 0.127 nan 4.420 nan 0.000 0.274 56 P C 0.197 177.500 177.300 0.005 0.000 1.231 56 P CA -0.437 62.665 63.100 0.004 0.000 0.790 56 P CB 0.774 32.475 31.700 0.002 0.000 0.951 57 L N 1.455 122.682 121.223 0.006 0.000 2.474 57 L HA 0.080 4.420 4.340 -0.000 0.000 0.259 57 L C 1.372 178.244 176.870 0.004 0.000 1.232 57 L CA 0.163 55.006 54.840 0.005 0.000 0.821 57 L CB -0.188 41.872 42.059 0.002 0.000 1.108 57 L HN 0.300 nan 8.230 nan 0.000 0.495 58 D N -0.778 119.624 120.400 0.004 0.000 2.366 58 D HA 0.057 4.697 4.640 -0.000 0.000 0.205 58 D C 0.278 176.581 176.300 0.005 0.000 1.022 58 D CA 0.247 54.250 54.000 0.005 0.000 0.868 58 D CB 0.405 41.210 40.800 0.008 0.000 0.953 58 D HN 0.283 nan 8.370 nan 0.000 0.514 59 V N -0.564 119.351 119.914 0.002 0.000 3.036 59 V HA 0.579 4.699 4.120 -0.000 0.000 0.308 59 V C -0.029 176.063 176.094 -0.002 0.000 1.070 59 V CA -0.742 61.558 62.300 0.001 0.000 1.056 59 V CB 1.695 33.516 31.823 -0.003 0.000 1.084 59 V HN -0.014 nan 8.190 nan 0.000 0.471 60 K N 0.861 121.260 120.400 -0.002 0.000 2.495 60 K HA 0.641 4.960 4.320 -0.000 0.000 0.268 60 K C -1.242 175.355 176.600 -0.005 0.000 1.008 60 K CA -0.825 55.460 56.287 -0.003 0.000 0.882 60 K CB 1.781 34.281 32.500 -0.001 0.000 1.443 60 K HN 0.484 nan 8.250 nan 0.000 0.447 61 V N 1.034 120.945 119.914 -0.006 0.000 2.585 61 V HA 0.261 4.381 4.120 -0.000 0.000 0.296 61 V C 1.424 177.517 176.094 -0.003 0.000 1.035 61 V CA 1.536 63.832 62.300 -0.007 0.000 1.084 61 V CB 0.013 31.831 31.823 -0.007 0.000 0.953 61 V HN 1.121 nan 8.190 nan 0.000 0.483 62 G N 3.359 112.158 108.800 -0.002 0.000 2.176 62 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.253 62 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.253 62 G C -0.018 174.885 174.900 0.006 0.000 0.979 62 G CA 0.032 45.134 45.100 0.002 0.000 0.641 62 G HN 0.672 nan 8.290 nan 0.000 0.530 63 D N 0.107 120.511 120.400 0.007 0.000 2.382 63 D HA 0.384 5.024 4.640 -0.000 0.000 0.240 63 D C 0.952 177.265 176.300 0.021 0.000 1.146 63 D CA 0.304 54.312 54.000 0.013 0.000 0.897 63 D CB 0.706 41.514 40.800 0.013 0.000 1.197 63 D HN 0.303 nan 8.370 nan 0.000 0.432 64 I N 2.426 123.013 120.570 0.028 0.000 2.388 64 I HA 0.099 4.269 4.170 -0.000 0.000 0.281 64 I C 0.219 176.370 176.117 0.056 0.000 1.046 64 I CA -0.814 60.511 61.300 0.041 0.000 1.187 64 I CB 0.871 38.890 38.000 0.033 0.000 1.351 64 I HN 0.031 nan 8.210 nan 0.000 0.472 65 V N 4.367 124.331 119.914 0.084 0.000 2.743 65 V HA 0.570 4.690 4.120 -0.000 0.000 0.301 65 V C -0.087 176.113 176.094 0.177 0.000 1.057 65 V CA -0.602 61.768 62.300 0.117 0.000 1.006 65 V CB 2.029 33.921 31.823 0.115 0.000 1.024 65 V HN 0.453 nan 8.190 nan 0.000 0.473 66 I N 3.925 124.585 120.570 0.150 0.000 2.433 66 I HA 0.677 4.847 4.170 -0.000 0.000 0.292 66 I C -0.589 175.630 176.117 0.171 0.000 1.001 66 I CA -0.330 61.028 61.300 0.097 0.000 1.119 66 I CB 1.567 39.577 38.000 0.018 0.000 1.289 66 I HN 0.876 nan 8.210 nan 0.000 0.438 67 F N 3.353 123.303 119.950 -0.000 0.000 2.626 67 F HA 0.481 5.008 4.527 -0.000 0.000 0.311 67 F C -0.699 175.102 175.800 0.002 0.000 1.088 67 F CA -1.322 56.678 58.000 -0.000 0.000 0.949 67 F CB 1.133 40.131 39.000 -0.003 0.000 1.322 67 F HN 0.315 nan 8.300 nan 0.000 0.461 68 N N 1.622 120.426 118.700 0.174 0.000 2.402 68 N HA 0.058 4.798 4.740 -0.000 0.000 0.259 68 N C -0.670 174.963 175.510 0.206 0.000 1.167 68 N CA -0.113 52.995 53.050 0.097 0.000 0.949 68 N CB 0.122 38.666 38.487 0.094 0.000 1.212 68 N HN 0.690 nan 8.380 nan 0.000 0.493 69 D N 3.152 123.598 120.400 0.076 0.000 2.671 69 D HA 0.171 4.811 4.640 -0.000 0.000 0.228 69 D C -0.035 176.349 176.300 0.139 0.000 1.102 69 D CA 0.149 54.253 54.000 0.175 0.000 1.044 69 D CB -0.448 40.352 40.800 -0.001 0.000 1.113 69 D HN 0.660 nan 8.370 nan 0.000 0.480 70 G N 0.107 109.000 108.800 0.155 0.000 3.013 70 G HA2 0.085 4.045 3.960 -0.000 0.000 0.278 70 G HA3 0.085 4.045 3.960 -0.000 0.000 0.278 70 G C 0.162 175.152 174.900 0.150 0.000 1.353 70 G CA -0.646 44.537 45.100 0.138 0.000 1.043 70 G HN 0.268 nan 8.290 nan 0.000 0.523 71 Y N 0.591 120.913 120.300 0.037 0.000 2.465 71 Y HA -0.030 4.520 4.550 -0.000 0.000 0.289 71 Y C 2.366 178.277 175.900 0.017 0.000 1.150 71 Y CA 1.895 60.010 58.100 0.024 0.000 1.293 71 Y CB -0.020 38.450 38.460 0.016 0.000 0.977 71 Y HN 0.442 nan 8.280 nan 0.000 0.556 72 G N -0.465 108.327 108.800 -0.013 0.000 2.534 72 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.217 72 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.217 72 G C 0.216 175.044 174.900 -0.120 0.000 1.128 72 G CA 0.509 45.560 45.100 -0.081 0.000 0.784 72 G HN 0.129 nan 8.290 nan 0.000 0.542 73 V N 1.901 121.763 119.914 -0.085 0.000 2.461 73 V HA 0.332 4.452 4.120 -0.000 0.000 0.275 73 V C -0.238 175.768 176.094 -0.148 0.000 1.047 73 V CA -0.699 61.535 62.300 -0.110 0.000 0.955 73 V CB 1.287 33.096 31.823 -0.024 0.000 0.988 73 V HN 0.068 nan 8.190 nan 0.000 0.471 74 K N 2.567 122.868 120.400 -0.165 0.000 2.166 74 K HA 0.726 5.046 4.320 -0.000 0.000 0.245 74 K C -0.303 176.239 176.600 -0.097 0.000 0.967 74 K CA -0.516 55.681 56.287 -0.151 0.000 0.863 74 K CB 2.030 34.429 32.500 -0.169 0.000 1.107 74 K HN 0.638 nan 8.250 nan 0.000 0.436 75 S N 0.680 116.342 115.700 -0.064 0.000 2.541 75 S HA 0.555 5.025 4.470 -0.000 0.000 0.280 75 S C -1.314 173.269 174.600 -0.029 0.000 1.112 75 S CA -0.535 57.644 58.200 -0.035 0.000 0.925 75 S CB 1.184 64.380 63.200 -0.006 0.000 1.067 75 S HN 0.464 nan 8.310 nan 0.000 0.479 76 E N 1.328 121.514 120.200 -0.025 0.000 2.430 76 E HA 0.423 4.773 4.350 -0.000 0.000 0.279 76 E C -1.797 174.795 176.600 -0.014 0.000 1.003 76 E CA -0.649 55.738 56.400 -0.021 0.000 0.801 76 E CB 2.081 31.763 29.700 -0.030 0.000 1.313 76 E HN 0.464 nan 8.360 nan 0.000 0.459 77 K N 1.861 122.255 120.400 -0.011 0.000 2.664 77 K HA 0.406 4.726 4.320 -0.000 0.000 0.234 77 K C -1.547 175.049 176.600 -0.008 0.000 0.980 77 K CA -0.354 55.929 56.287 -0.006 0.000 0.996 77 K CB 0.153 32.651 32.500 -0.002 0.000 1.190 77 K HN 0.254 nan 8.250 nan 0.000 0.479 78 I N 4.146 124.711 120.570 -0.009 0.000 2.306 78 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 78 I C -0.250 175.863 176.117 -0.006 0.000 1.036 78 I CA -0.010 61.285 61.300 -0.009 0.000 1.221 78 I CB 1.222 39.214 38.000 -0.012 0.000 1.385 78 I HN 0.698 nan 8.210 nan 0.000 0.472 79 D N 5.247 125.644 120.400 -0.005 0.000 2.792 79 D HA -0.298 4.342 4.640 -0.000 0.000 0.231 79 D C 0.815 177.114 176.300 -0.002 0.000 1.160 79 D CA 1.225 55.222 54.000 -0.003 0.000 0.697 79 D CB -0.668 40.130 40.800 -0.004 0.000 1.070 79 D HN 0.826 nan 8.370 nan 0.000 0.426 80 N N -1.304 117.395 118.700 -0.002 0.000 2.947 80 N HA -0.187 4.553 4.740 -0.000 0.000 0.185 80 N C -0.692 174.818 175.510 0.000 0.000 1.026 80 N CA 1.368 54.418 53.050 0.000 0.000 1.028 80 N CB -0.577 37.911 38.487 0.001 0.000 0.985 80 N HN 0.298 nan 8.380 nan 0.000 0.559 81 E N 1.812 122.011 120.200 -0.001 0.000 2.289 81 E HA 0.184 4.534 4.350 -0.000 0.000 0.278 81 E C -0.303 176.297 176.600 -0.001 0.000 1.032 81 E CA -0.189 56.210 56.400 -0.001 0.000 0.854 81 E CB 0.489 30.187 29.700 -0.003 0.000 1.046 81 E HN 0.082 nan 8.360 nan 0.000 0.409 82 E N 1.974 122.176 120.200 0.003 0.000 2.351 82 E HA 0.140 4.490 4.350 -0.000 0.000 0.266 82 E C -0.232 176.366 176.600 -0.003 0.000 1.031 82 E CA -0.045 56.358 56.400 0.004 0.000 0.911 82 E CB 0.454 30.162 29.700 0.014 0.000 0.986 82 E HN 0.312 nan 8.360 nan 0.000 0.446 83 V N 0.391 120.298 119.914 -0.012 0.000 3.114 83 V HA 0.721 4.841 4.120 -0.000 0.000 0.308 83 V C -0.813 175.256 176.094 -0.042 0.000 1.168 83 V CA -1.102 61.182 62.300 -0.027 0.000 1.015 83 V CB 1.881 33.686 31.823 -0.031 0.000 1.050 83 V HN 0.407 nan 8.190 nan 0.000 0.433 84 L N 2.760 123.940 121.223 -0.072 0.000 2.424 84 L HA 0.721 5.061 4.340 -0.000 0.000 0.258 84 L C -0.826 175.959 176.870 -0.142 0.000 0.995 84 L CA -0.332 54.444 54.840 -0.107 0.000 0.821 84 L CB 2.330 44.308 42.059 -0.134 0.000 1.383 84 L HN 0.666 nan 8.230 nan 0.000 0.410 85 I N 3.418 123.899 120.570 -0.150 0.000 2.503 85 I HA 0.421 4.591 4.170 -0.000 0.000 0.282 85 I C -0.561 175.454 176.117 -0.170 0.000 1.059 85 I CA -0.483 60.728 61.300 -0.149 0.000 1.081 85 I CB 1.540 39.470 38.000 -0.117 0.000 1.210 85 I HN 0.531 nan 8.210 nan 0.000 0.450 86 M N 3.472 122.957 119.600 -0.190 0.000 2.598 86 M HA 0.579 5.059 4.480 -0.000 0.000 0.317 86 M C 0.009 176.236 176.300 -0.122 0.000 1.201 86 M CA -0.404 54.795 55.300 -0.169 0.000 0.971 86 M CB 1.603 34.080 32.600 -0.206 0.000 1.657 86 M HN 0.502 nan 8.290 nan 0.000 0.470 87 S N 0.173 115.816 115.700 -0.096 0.000 2.549 87 S HA 0.043 4.513 4.470 -0.000 0.000 0.283 87 S C 0.822 175.396 174.600 -0.043 0.000 1.320 87 S CA -0.015 58.149 58.200 -0.060 0.000 1.058 87 S CB 0.809 63.985 63.200 -0.041 0.000 0.882 87 S HN 0.891 nan 8.310 nan 0.000 0.498 88 E N 2.539 122.722 120.200 -0.029 0.000 2.187 88 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 88 E C 1.714 178.316 176.600 0.004 0.000 1.004 88 E CA 1.602 57.992 56.400 -0.016 0.000 0.813 88 E CB -0.371 29.326 29.700 -0.005 0.000 0.736 88 E HN 0.947 nan 8.360 nan 0.000 0.468 89 S N 0.226 115.931 115.700 0.009 0.000 2.493 89 S HA -0.141 4.329 4.470 -0.000 0.000 0.243 89 S C 1.157 175.778 174.600 0.035 0.000 0.991 89 S CA 1.132 59.345 58.200 0.021 0.000 0.957 89 S CB 0.035 63.248 63.200 0.021 0.000 0.756 89 S HN 0.239 nan 8.310 nan 0.000 0.521 90 D N 1.039 121.463 120.400 0.040 0.000 2.354 90 D HA 0.274 4.914 4.640 -0.000 0.000 0.209 90 D C 0.342 176.717 176.300 0.125 0.000 1.015 90 D CA 0.078 54.128 54.000 0.083 0.000 0.867 90 D CB 0.049 40.904 40.800 0.093 0.000 0.933 90 D HN 0.467 nan 8.370 nan 0.000 0.520 91 I N 1.647 122.270 120.570 0.087 0.000 2.471 91 I HA 0.041 4.211 4.170 -0.000 0.000 0.286 91 I C 1.408 177.577 176.117 0.087 0.000 1.079 91 I CA -0.147 61.219 61.300 0.110 0.000 1.398 91 I CB 1.359 39.392 38.000 0.056 0.000 1.403 91 I HN -0.215 nan 8.210 nan 0.000 0.530 92 L N 6.025 127.305 121.223 0.096 0.000 2.316 92 L HA 0.431 4.771 4.340 -0.000 0.000 0.207 92 L C 0.787 177.684 176.870 0.045 0.000 1.070 92 L CA 0.280 55.155 54.840 0.059 0.000 0.820 92 L CB -0.006 42.081 42.059 0.047 0.000 0.992 92 L HN 0.766 nan 8.230 nan 0.000 0.466 93 A N -0.388 122.464 122.820 0.053 0.000 2.586 93 A HA 0.585 4.905 4.320 -0.000 0.000 0.291 93 A C -1.232 176.380 177.584 0.047 0.000 1.062 93 A CA -0.558 51.503 52.037 0.039 0.000 0.666 93 A CB 0.668 19.684 19.000 0.027 0.000 1.281 93 A HN 0.060 nan 8.150 nan 0.000 0.421 94 I N 1.348 121.939 120.570 0.035 0.000 2.234 94 I HA 0.566 4.736 4.170 -0.000 0.000 0.287 94 I C 0.337 176.469 176.117 0.025 0.000 1.131 94 I CA 0.439 61.758 61.300 0.033 0.000 1.335 94 I CB -0.015 38.000 38.000 0.025 0.000 1.511 94 I HN 0.923 nan 8.210 nan 0.000 0.588 95 V N 0.000 119.929 119.914 0.026 0.000 2.409 95 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 95 V CA 0.000 nan 62.300 nan 0.000 1.235 95 V CB 0.000 nan 31.823 nan 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556