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 3oi5_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 0.000 176.724 176.600 0.207 0.000 0.988 11 K CA 0.000 56.348 56.287 0.101 0.000 0.838 11 K CB 0.000 32.563 32.500 0.105 0.000 1.064 12 F N 1.144 121.098 119.950 0.005 0.000 2.425 12 F HA 0.481 5.008 4.527 0.000 0.000 0.354 12 F C 0.585 176.388 175.800 0.005 0.000 1.162 12 F CA -1.574 56.433 58.000 0.012 0.000 1.250 12 F CB -0.012 39.002 39.000 0.023 0.000 1.579 12 F HN 0.545 nan 8.300 nan 0.000 0.589 13 R N 0.860 121.424 120.500 0.106 0.000 2.339 13 R HA 0.021 4.361 4.340 0.000 0.000 0.199 13 R C 1.675 177.923 176.300 -0.087 0.000 1.018 13 R CA 0.537 56.635 56.100 -0.003 0.000 1.036 13 R CB -0.716 29.595 30.300 0.018 0.000 0.899 13 R HN 0.480 nan 8.270 nan 0.000 0.473 14 V N 1.469 121.315 119.914 -0.114 0.000 2.279 14 V HA -0.445 3.675 4.120 0.000 0.000 0.258 14 V C 0.910 176.924 176.094 -0.134 0.000 1.078 14 V CA 2.208 64.439 62.300 -0.115 0.000 1.096 14 V CB -0.845 30.884 31.823 -0.157 0.000 0.740 14 V HN 0.582 nan 8.190 nan 0.000 0.465 15 R N 0.510 120.890 120.500 -0.200 0.000 2.670 15 R HA -0.259 4.081 4.340 0.000 0.000 0.240 15 R C 0.573 176.776 176.300 -0.162 0.000 0.829 15 R CA 0.609 56.599 56.100 -0.184 0.000 0.606 15 R CB -1.648 28.573 30.300 -0.131 0.000 1.372 15 R HN 0.709 nan 8.270 nan 0.000 0.525 16 N N 0.901 119.461 118.700 -0.233 0.000 2.453 16 N HA -0.094 4.646 4.740 0.000 0.000 0.183 16 N C 0.502 175.906 175.510 -0.176 0.000 1.041 16 N CA 0.921 53.848 53.050 -0.205 0.000 0.900 16 N CB 0.156 38.424 38.487 -0.365 0.000 0.961 16 N HN 0.407 nan 8.380 nan 0.000 0.443 17 R N 0.261 120.641 120.500 -0.201 0.000 2.896 17 R HA 0.075 4.415 4.340 0.000 0.000 0.283 17 R C 0.731 176.971 176.300 -0.101 0.000 1.201 17 R CA -0.440 55.572 56.100 -0.146 0.000 1.178 17 R CB 0.110 30.318 30.300 -0.153 0.000 1.152 17 R HN -0.142 nan 8.270 nan 0.000 0.590 18 I N -0.741 119.782 120.570 -0.079 0.000 4.519 18 I HA -0.444 3.726 4.170 0.000 0.000 0.056 18 I C 1.458 177.548 176.117 -0.044 0.000 0.610 18 I CA 2.283 63.549 61.300 -0.056 0.000 0.951 18 I CB -0.839 37.129 38.000 -0.053 0.000 0.858 18 I HN 0.828 nan 8.210 nan 0.000 0.164 19 K N 1.416 121.788 120.400 -0.046 0.000 2.589 19 K HA -0.060 4.260 4.320 0.000 0.000 0.192 19 K C -0.050 176.533 176.600 -0.028 0.000 1.029 19 K CA 0.318 56.587 56.287 -0.030 0.000 1.031 19 K CB 0.061 32.547 32.500 -0.023 0.000 0.821 19 K HN 0.159 nan 8.250 nan 0.000 0.502 20 R N 0.519 120.994 120.500 -0.041 0.000 2.207 20 R HA 0.123 4.463 4.340 0.000 0.000 0.334 20 R C 0.155 176.440 176.300 -0.024 0.000 1.013 20 R CA -0.114 55.967 56.100 -0.032 0.000 0.858 20 R CB 1.562 31.833 30.300 -0.049 0.000 1.094 20 R HN 0.022 nan 8.270 nan 0.000 0.457 21 T N 0.488 115.034 114.554 -0.013 0.000 3.499 21 T HA 0.080 4.430 4.350 0.000 0.000 0.227 21 T C 1.004 175.700 174.700 -0.007 0.000 0.946 21 T CA 0.502 62.596 62.100 -0.010 0.000 1.368 21 T CB -0.200 68.664 68.868 -0.006 0.000 1.227 21 T HN 0.713 nan 8.240 nan 0.000 0.398 22 G N 2.885 111.684 108.800 -0.002 0.000 2.843 22 G HA2 0.341 4.301 3.960 0.000 0.000 0.275 22 G HA3 0.341 4.301 3.960 0.000 0.000 0.275 22 G C -0.082 174.819 174.900 0.001 0.000 0.709 22 G CA 0.042 45.142 45.100 0.000 0.000 2.089 22 G HN 0.437 nan 8.290 nan 0.000 0.571 23 R N -0.533 119.965 120.500 -0.004 0.000 1.430 23 R HA -0.178 4.162 4.340 0.000 0.000 0.469 23 R C 0.237 176.536 176.300 -0.001 0.000 1.339 23 R CA 0.216 56.313 56.100 -0.003 0.000 1.404 23 R CB -0.528 29.771 30.300 -0.001 0.000 3.597 23 R HN 0.659 nan 8.270 nan 0.000 0.523 24 L N 0.379 121.600 121.223 -0.004 0.000 3.339 24 L HA -0.287 4.053 4.340 0.000 0.000 0.610 24 L C 0.551 177.419 176.870 -0.003 0.000 1.015 24 L CA 0.870 55.709 54.840 -0.002 0.000 1.223 24 L CB -0.660 41.403 42.059 0.006 0.000 1.327 24 L HN 0.603 nan 8.230 nan 0.000 0.716 25 R N 3.091 123.580 120.500 -0.019 0.000 2.457 25 R HA 0.631 4.971 4.340 0.000 0.000 0.284 25 R C -0.158 176.111 176.300 -0.052 0.000 1.024 25 R CA -0.765 55.311 56.100 -0.039 0.000 1.025 25 R CB 1.163 31.427 30.300 -0.060 0.000 1.063 25 R HN 0.509 nan 8.270 nan 0.000 0.493 26 L N 3.336 124.502 121.223 -0.096 0.000 2.504 26 L HA 0.315 4.655 4.340 0.000 0.000 0.249 26 L C -0.850 175.855 176.870 -0.275 0.000 1.120 26 L CA -0.161 54.595 54.840 -0.139 0.000 0.997 26 L CB 1.121 43.132 42.059 -0.080 0.000 1.349 26 L HN 0.680 nan 8.230 nan 0.000 0.439 27 S N 1.093 116.697 115.700 -0.160 0.000 2.516 27 S HA 0.143 4.613 4.470 0.000 0.000 0.282 27 S C 0.811 175.350 174.600 -0.102 0.000 1.286 27 S CA -0.508 57.606 58.200 -0.143 0.000 1.066 27 S CB 1.395 64.549 63.200 -0.077 0.000 0.884 27 S HN 0.400 nan 8.310 nan 0.000 0.491 28 V N 3.454 123.307 119.914 -0.101 0.000 3.324 28 V HA 0.521 4.641 4.120 0.000 0.000 0.192 28 V C 0.243 176.471 176.094 0.223 0.000 1.223 28 V CA -0.231 62.084 62.300 0.024 0.000 1.400 28 V CB -0.631 31.189 31.823 -0.006 0.000 1.277 28 V HN 0.963 nan 8.190 nan 0.000 0.486 29 F N 1.149 121.116 119.950 0.029 0.000 2.165 29 F HA -0.097 4.430 4.527 0.000 0.000 0.519 29 F C -0.461 175.402 175.800 0.104 0.000 1.286 29 F CA -0.483 57.538 58.000 0.034 0.000 1.666 29 F CB -0.020 38.954 39.000 -0.043 0.000 2.661 29 F HN 0.431 nan 8.300 nan 0.000 0.725 30 R N 5.441 125.819 120.500 -0.203 0.000 2.346 30 R HA 0.703 5.043 4.340 0.000 0.000 0.311 30 R C -0.196 175.837 176.300 -0.445 0.000 0.983 30 R CA 0.417 56.391 56.100 -0.209 0.000 0.880 30 R CB 1.876 32.179 30.300 0.004 0.000 1.100 30 R HN 0.553 nan 8.270 nan 0.000 0.453 31 S N 2.698 118.188 115.700 -0.351 0.000 2.354 31 S HA 0.421 4.891 4.470 0.000 0.000 0.209 31 S C 0.293 174.837 174.600 -0.094 0.000 1.248 31 S CA -0.225 57.821 58.200 -0.256 0.000 1.211 31 S CB 0.092 63.259 63.200 -0.055 0.000 0.896 31 S HN 0.573 nan 8.310 nan 0.000 0.447 32 L N 0.319 121.504 121.223 -0.064 0.000 3.524 32 L HA 0.512 4.852 4.340 0.000 0.000 0.337 32 L C 0.156 176.963 176.870 -0.104 0.000 1.330 32 L CA 0.014 54.820 54.840 -0.057 0.000 0.966 32 L CB 0.693 42.731 42.059 -0.034 0.000 1.395 32 L HN 0.463 nan 8.230 nan 0.000 0.616 33 K N -0.825 119.480 120.400 -0.160 0.000 1.539 33 K HA 0.195 4.515 4.320 0.000 0.000 0.108 33 K C -0.419 175.948 176.600 -0.387 0.000 2.195 33 K CA 0.255 56.367 56.287 -0.292 0.000 0.971 33 K CB 0.390 32.642 32.500 -0.413 0.000 2.360 33 K HN 0.357 nan 8.250 nan 0.000 0.344 34 H N -0.736 118.340 119.070 0.011 0.000 2.943 34 H HA 0.627 5.183 4.556 0.000 0.000 0.323 34 H C -0.963 174.382 175.328 0.027 0.000 1.296 34 H CA -0.926 55.117 56.048 -0.009 0.000 1.155 34 H CB 2.710 32.452 29.762 -0.035 0.000 1.882 34 H HN -0.024 nan 8.280 nan 0.000 0.553 35 I N 1.251 121.921 120.570 0.167 0.000 2.731 35 I HA 0.192 4.362 4.170 0.000 0.000 0.286 35 I C -1.993 174.258 176.117 0.224 0.000 1.421 35 I CA -0.432 60.984 61.300 0.194 0.000 1.071 35 I CB 0.802 38.856 38.000 0.090 0.000 1.375 35 I HN 0.540 nan 8.210 nan 0.000 0.425 36 Y N 5.749 126.046 120.300 -0.005 0.000 2.488 36 Y HA 0.890 5.440 4.550 0.000 0.000 0.325 36 Y C 0.562 176.515 175.900 0.088 0.000 1.204 36 Y CA -1.234 56.907 58.100 0.068 0.000 1.229 36 Y CB 1.453 39.997 38.460 0.141 0.000 1.274 36 Y HN 0.705 nan 8.280 nan 0.000 0.493 37 A N 1.263 124.222 122.820 0.232 0.000 2.515 37 A HA 0.739 5.059 4.320 0.000 0.000 0.298 37 A C -1.446 176.201 177.584 0.106 0.000 1.059 37 A CA -0.729 51.393 52.037 0.142 0.000 0.698 37 A CB 2.054 21.122 19.000 0.113 0.000 1.289 37 A HN 0.734 nan 8.150 nan 0.000 0.404 38 Q N 1.709 121.545 119.800 0.060 0.000 2.406 38 Q HA 0.342 4.682 4.340 0.000 0.000 0.244 38 Q C -1.684 174.320 176.000 0.007 0.000 0.884 38 Q CA -0.549 55.277 55.803 0.038 0.000 0.813 38 Q CB 1.228 29.989 28.738 0.039 0.000 1.368 38 Q HN 0.646 nan 8.270 nan 0.000 0.439 39 I N 5.640 126.218 120.570 0.014 0.000 2.311 39 I HA 0.210 4.380 4.170 0.000 0.000 0.297 39 I C 0.004 176.119 176.117 -0.002 0.000 1.131 39 I CA 0.118 61.422 61.300 0.006 0.000 1.289 39 I CB 0.027 38.038 38.000 0.018 0.000 1.446 39 I HN 0.615 nan 8.210 nan 0.000 0.524 40 I N 5.114 125.675 120.570 -0.016 0.000 2.365 40 I HA 0.106 4.276 4.170 0.000 0.000 0.291 40 I C 0.303 176.409 176.117 -0.018 0.000 1.004 40 I CA -0.575 60.713 61.300 -0.019 0.000 1.311 40 I CB 1.335 39.315 38.000 -0.033 0.000 1.401 40 I HN 0.409 nan 8.210 nan 0.000 0.491 41 D N 6.709 127.101 120.400 -0.014 0.000 2.380 41 D HA 0.151 4.791 4.640 0.000 0.000 0.230 41 D C -0.401 175.889 176.300 -0.017 0.000 1.154 41 D CA -0.259 53.733 54.000 -0.012 0.000 0.859 41 D CB 0.681 41.476 40.800 -0.008 0.000 1.045 41 D HN 0.330 nan 8.370 nan 0.000 0.495 42 D N 2.934 123.322 120.400 -0.020 0.000 2.478 42 D HA 0.149 4.789 4.640 0.000 0.000 0.269 42 D C 0.777 177.067 176.300 -0.017 0.000 1.232 42 D CA -0.378 53.609 54.000 -0.022 0.000 1.059 42 D CB 0.667 41.451 40.800 -0.027 0.000 1.104 42 D HN 0.631 nan 8.370 nan 0.000 0.566 43 E N -1.188 119.002 120.200 -0.017 0.000 4.924 43 E HA -0.249 4.101 4.350 0.000 0.000 0.229 43 E C 0.606 177.199 176.600 -0.012 0.000 0.912 43 E CA 1.568 57.961 56.400 -0.013 0.000 1.857 43 E CB -0.449 29.244 29.700 -0.011 0.000 1.787 43 E HN 0.341 nan 8.360 nan 0.000 0.427 44 K N -0.534 119.859 120.400 -0.012 0.000 2.477 44 K HA 0.208 4.528 4.320 0.000 0.000 0.208 44 K C 0.604 177.196 176.600 -0.012 0.000 1.117 44 K CA 0.448 56.729 56.287 -0.011 0.000 1.039 44 K CB 1.572 34.068 32.500 -0.008 0.000 0.937 44 K HN 0.232 nan 8.250 nan 0.000 0.570 45 G N 2.437 111.227 108.800 -0.016 0.000 2.421 45 G HA2 -0.243 3.717 3.960 0.000 0.000 0.300 45 G HA3 -0.243 3.717 3.960 0.000 0.000 0.300 45 G C 0.005 174.895 174.900 -0.015 0.000 0.974 45 G CA 0.526 45.615 45.100 -0.018 0.000 1.062 45 G HN 0.122 nan 8.290 nan 0.000 0.514 46 V N -0.840 119.066 119.914 -0.013 0.000 3.181 46 V HA 0.929 5.049 4.120 0.000 0.000 0.314 46 V C 0.546 176.635 176.094 -0.008 0.000 1.173 46 V CA -0.074 62.220 62.300 -0.009 0.000 1.052 46 V CB 2.407 34.227 31.823 -0.006 0.000 1.123 46 V HN 0.461 nan 8.190 nan 0.000 0.454 47 T N 1.088 115.640 114.554 -0.003 0.000 2.883 47 T HA 0.664 5.014 4.350 0.000 0.000 0.296 47 T C -0.540 174.163 174.700 0.005 0.000 1.117 47 T CA -0.291 61.809 62.100 0.000 0.000 1.006 47 T CB 1.836 70.707 68.868 0.004 0.000 1.191 47 T HN 0.354 nan 8.240 nan 0.000 0.508 48 L N 0.211 121.439 121.223 0.008 0.000 3.515 48 L HA 0.472 4.812 4.340 0.000 0.000 0.322 48 L C -0.767 176.111 176.870 0.013 0.000 1.225 48 L CA -0.163 54.683 54.840 0.009 0.000 1.104 48 L CB 0.901 42.964 42.059 0.007 0.000 1.506 48 L HN 0.388 nan 8.230 nan 0.000 0.624 49 V N -0.884 119.041 119.914 0.018 0.000 2.817 49 V HA 0.626 4.746 4.120 0.000 0.000 0.303 49 V C -0.366 175.746 176.094 0.031 0.000 1.151 49 V CA -0.525 61.789 62.300 0.022 0.000 0.929 49 V CB 1.961 33.798 31.823 0.025 0.000 1.030 49 V HN 0.139 nan 8.190 nan 0.000 0.427 50 S N 2.866 118.585 115.700 0.030 0.000 2.704 50 S HA 0.985 5.455 4.470 0.000 0.000 0.305 50 S C -0.336 174.284 174.600 0.033 0.000 1.107 50 S CA -0.040 58.185 58.200 0.041 0.000 0.993 50 S CB 2.240 65.462 63.200 0.036 0.000 1.110 50 S HN 2.371 nan 8.310 nan 0.000 0.534 51 A N 1.633 124.475 122.820 0.036 0.000 2.483 51 A HA 0.568 4.888 4.320 0.000 0.000 0.298 51 A C -0.145 177.414 177.584 -0.042 0.000 1.052 51 A CA -0.230 51.811 52.037 0.006 0.000 0.978 51 A CB 0.232 19.251 19.000 0.032 0.000 1.506 51 A HN 1.599 nan 8.150 nan 0.000 0.388 52 S N 1.346 116.962 115.700 -0.139 0.000 2.738 52 S HA 0.844 5.314 4.470 0.000 0.000 0.284 52 S C 0.749 175.161 174.600 -0.314 0.000 1.146 52 S CA 0.369 58.355 58.200 -0.358 0.000 0.997 52 S CB 1.463 64.418 63.200 -0.408 0.000 1.081 52 S HN 0.786 nan 8.310 nan 0.000 0.553 53 S N -0.286 115.137 115.700 -0.461 0.000 2.713 53 S HA 0.345 4.815 4.470 0.000 0.000 0.213 53 S C 1.385 175.776 174.600 -0.348 0.000 1.176 53 S CA -0.649 57.378 58.200 -0.289 0.000 1.256 53 S CB -0.538 62.586 63.200 -0.127 0.000 0.951 53 S HN 0.628 nan 8.310 nan 0.000 0.506 54 L N 1.700 122.688 121.223 -0.392 0.000 2.556 54 L HA -0.121 4.219 4.340 0.000 0.000 0.230 54 L C 2.252 178.922 176.870 -0.333 0.000 1.163 54 L CA 1.082 55.764 54.840 -0.263 0.000 0.819 54 L CB -1.753 40.320 42.059 0.023 0.000 0.939 54 L HN 0.579 nan 8.230 nan 0.000 0.452 55 A N 0.072 122.591 122.820 -0.502 0.000 1.877 55 A HA -0.230 4.090 4.320 0.000 0.000 0.216 55 A C 2.268 179.738 177.584 -0.189 0.000 1.186 55 A CA 1.667 53.517 52.037 -0.312 0.000 0.620 55 A CB -0.455 18.335 19.000 -0.350 0.000 0.822 55 A HN 0.424 nan 8.150 nan 0.000 0.443 56 L N -2.327 118.781 121.223 -0.192 0.000 1.913 56 L HA 0.044 4.384 4.340 0.000 0.000 0.217 56 L C 1.282 178.096 176.870 -0.093 0.000 1.086 56 L CA 2.354 57.123 54.840 -0.117 0.000 0.772 56 L CB -0.140 41.855 42.059 -0.106 0.000 0.887 56 L HN 0.543 nan 8.230 nan 0.000 0.432 57 K N -3.233 117.113 120.400 -0.090 0.000 4.365 57 K HA 0.212 4.532 4.320 0.000 0.000 0.608 57 K C -1.771 174.805 176.600 -0.040 0.000 0.792 57 K CA -0.185 56.068 56.287 -0.056 0.000 0.855 57 K CB -0.308 32.170 32.500 -0.037 0.000 1.701 57 K HN 0.022 nan 8.250 nan 0.000 0.785 58 L N 2.543 123.753 121.223 -0.021 0.000 2.768 58 L HA -0.157 4.183 4.340 0.000 0.000 0.566 58 L C -0.383 176.487 176.870 0.001 0.000 1.001 58 L CA 1.971 56.804 54.840 -0.011 0.000 1.287 58 L CB -1.035 41.014 42.059 -0.015 0.000 1.674 58 L HN 0.775 nan 8.230 nan 0.000 0.827 59 K N 2.590 122.993 120.400 0.004 0.000 2.403 59 K HA -0.124 4.196 4.320 0.000 0.000 0.203 59 K C 0.837 177.449 176.600 0.021 0.000 1.500 59 K CA 1.643 57.936 56.287 0.010 0.000 0.779 59 K CB -1.225 31.279 32.500 0.008 0.000 0.682 59 K HN 1.337 nan 8.250 nan 0.000 0.958 60 G N -0.142 108.669 108.800 0.019 0.000 3.912 60 G HA2 0.004 3.964 3.960 0.000 0.000 0.203 60 G HA3 0.004 3.964 3.960 0.000 0.000 0.203 60 G C -0.312 174.594 174.900 0.011 0.000 1.112 60 G CA -0.029 45.085 45.100 0.023 0.000 0.871 60 G HN 0.503 nan 8.290 nan 0.000 0.549 61 N N 0.275 118.980 118.700 0.009 0.000 2.347 61 N HA 0.194 4.934 4.740 0.000 0.000 0.253 61 N C 0.761 176.277 175.510 0.009 0.000 1.274 61 N CA -0.195 52.858 53.050 0.004 0.000 0.941 61 N CB 1.087 39.575 38.487 0.002 0.000 1.200 61 N HN -0.125 nan 8.380 nan 0.000 0.514 62 K N 0.262 120.665 120.400 0.005 0.000 2.183 62 K HA 0.011 4.331 4.320 0.000 0.000 0.218 62 K C 2.093 178.702 176.600 0.016 0.000 1.025 62 K CA 1.519 57.812 56.287 0.010 0.000 0.944 62 K CB -1.482 31.020 32.500 0.004 0.000 0.936 62 K HN 0.763 nan 8.250 nan 0.000 0.460 63 T N 0.216 114.776 114.554 0.009 0.000 2.746 63 T HA -0.170 4.180 4.350 0.000 0.000 0.267 63 T C 1.944 176.650 174.700 0.009 0.000 1.039 63 T CA 1.559 63.664 62.100 0.009 0.000 1.142 63 T CB -0.281 68.582 68.868 -0.009 0.000 0.866 63 T HN 0.248 nan 8.240 nan 0.000 0.444 64 E N 0.869 121.071 120.200 0.004 0.000 2.028 64 E HA -0.173 4.177 4.350 0.000 0.000 0.217 64 E C 2.162 178.767 176.600 0.009 0.000 1.039 64 E CA 2.298 58.700 56.400 0.004 0.000 0.882 64 E CB -0.633 29.068 29.700 0.002 0.000 0.794 64 E HN 0.366 nan 8.360 nan 0.000 0.488 65 V N 0.693 120.613 119.914 0.011 0.000 2.720 65 V HA -0.180 3.940 4.120 0.000 0.000 0.256 65 V C 2.004 178.109 176.094 0.019 0.000 1.082 65 V CA 1.433 63.740 62.300 0.012 0.000 1.101 65 V CB -0.795 31.036 31.823 0.014 0.000 0.693 65 V HN 0.460 nan 8.190 nan 0.000 0.479 66 A N -0.252 122.584 122.820 0.026 0.000 2.264 66 A HA -0.104 4.216 4.320 0.000 0.000 0.207 66 A C 2.319 179.931 177.584 0.046 0.000 1.196 66 A CA 1.471 53.532 52.037 0.041 0.000 0.778 66 A CB -0.478 18.550 19.000 0.047 0.000 0.779 66 A HN 0.556 nan 8.150 nan 0.000 0.483 67 R N -1.573 118.945 120.500 0.031 0.000 2.243 67 R HA 0.086 4.426 4.340 0.000 0.000 0.193 67 R C 1.656 177.970 176.300 0.023 0.000 0.933 67 R CA 0.412 56.529 56.100 0.029 0.000 1.105 67 R CB -0.188 30.122 30.300 0.017 0.000 1.169 67 R HN 0.487 nan 8.270 nan 0.000 0.599 68 Q N 0.671 120.480 119.800 0.015 0.000 2.389 68 Q HA -0.155 4.185 4.340 0.000 0.000 0.213 68 Q C 1.907 177.914 176.000 0.011 0.000 0.989 68 Q CA 1.563 57.371 55.803 0.009 0.000 0.891 68 Q CB -0.013 28.727 28.738 0.004 0.000 0.923 68 Q HN 0.231 nan 8.270 nan 0.000 0.455 69 V N -0.476 119.449 119.914 0.019 0.000 2.346 69 V HA -0.078 4.042 4.120 0.000 0.000 0.244 69 V C 1.920 178.036 176.094 0.037 0.000 1.037 69 V CA 2.165 64.478 62.300 0.022 0.000 1.029 69 V CB -0.607 31.235 31.823 0.031 0.000 0.663 69 V HN 0.423 nan 8.190 nan 0.000 0.454 70 G N -0.191 108.640 108.800 0.050 0.000 2.446 70 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 70 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 70 G C 1.694 176.617 174.900 0.038 0.000 1.168 70 G CA 0.809 45.945 45.100 0.059 0.000 0.771 70 G HN 0.444 nan 8.290 nan 0.000 0.551 71 R N 0.522 121.037 120.500 0.024 0.000 2.153 71 R HA -0.220 4.120 4.340 0.000 0.000 0.252 71 R C 2.881 179.190 176.300 0.015 0.000 1.158 71 R CA 1.519 57.628 56.100 0.015 0.000 0.975 71 R CB -0.534 29.772 30.300 0.009 0.000 0.871 71 R HN 0.412 nan 8.270 nan 0.000 0.450 72 A N 1.042 123.872 122.820 0.016 0.000 1.854 72 A HA -0.110 4.210 4.320 0.000 0.000 0.214 72 A C 2.197 179.793 177.584 0.020 0.000 1.192 72 A CA 0.654 52.699 52.037 0.013 0.000 0.611 72 A CB -0.484 18.520 19.000 0.007 0.000 0.832 72 A HN 0.124 nan 8.150 nan 0.000 0.442 73 L N -0.369 120.873 121.223 0.031 0.000 1.963 73 L HA -0.292 4.048 4.340 0.000 0.000 0.220 73 L C 2.972 179.860 176.870 0.031 0.000 1.076 73 L CA 2.373 57.236 54.840 0.039 0.000 0.772 73 L CB -1.677 40.418 42.059 0.060 0.000 0.892 73 L HN 0.509 nan 8.230 nan 0.000 0.435 74 A N -0.009 122.830 122.820 0.030 0.000 1.997 74 A HA -0.373 3.947 4.320 0.000 0.000 0.237 74 A C 2.034 179.627 177.584 0.016 0.000 1.807 74 A CA 2.834 54.884 52.037 0.021 0.000 0.863 74 A CB -1.223 17.787 19.000 0.016 0.000 0.821 74 A HN 0.627 nan 8.150 nan 0.000 0.500 75 E N -0.854 119.354 120.200 0.012 0.000 2.033 75 E HA -0.231 4.119 4.350 0.000 0.000 0.199 75 E C 2.236 178.842 176.600 0.010 0.000 1.011 75 E CA 1.532 57.938 56.400 0.009 0.000 0.815 75 E CB -0.253 29.450 29.700 0.006 0.000 0.755 75 E HN 0.600 nan 8.360 nan 0.000 0.451 76 K N 0.472 120.878 120.400 0.011 0.000 2.103 76 K HA -0.159 4.161 4.320 0.000 0.000 0.207 76 K C 2.147 178.755 176.600 0.014 0.000 1.048 76 K CA 0.946 57.240 56.287 0.011 0.000 0.930 76 K CB -0.189 32.319 32.500 0.012 0.000 0.716 76 K HN 0.081 nan 8.250 nan 0.000 0.444 77 A N 1.944 124.774 122.820 0.018 0.000 1.830 77 A HA -0.190 4.130 4.320 0.000 0.000 0.214 77 A C 2.122 179.715 177.584 0.015 0.000 1.218 77 A CA 1.384 53.433 52.037 0.019 0.000 0.628 77 A CB -1.086 17.929 19.000 0.025 0.000 0.860 77 A HN 0.186 nan 8.150 nan 0.000 0.454 78 L N -0.798 120.433 121.223 0.014 0.000 2.054 78 L HA -0.370 3.970 4.340 0.000 0.000 0.220 78 L C 3.059 179.934 176.870 0.008 0.000 1.081 78 L CA 1.525 56.371 54.840 0.010 0.000 0.780 78 L CB -1.071 40.994 42.059 0.009 0.000 0.893 78 L HN 0.587 nan 8.230 nan 0.000 0.438 79 A N 0.947 123.772 122.820 0.008 0.000 1.920 79 A HA -0.266 4.054 4.320 0.000 0.000 0.229 79 A C 1.538 179.125 177.584 0.006 0.000 1.516 79 A CA 2.771 54.812 52.037 0.006 0.000 0.714 79 A CB -1.139 17.865 19.000 0.007 0.000 0.845 79 A HN 0.490 nan 8.150 nan 0.000 0.493 80 L N -3.231 117.997 121.223 0.007 0.000 2.978 80 L HA 0.661 5.001 4.340 0.000 0.000 0.239 80 L C 1.132 178.006 176.870 0.006 0.000 1.293 80 L CA 0.305 55.149 54.840 0.006 0.000 1.085 80 L CB -0.759 41.303 42.059 0.006 0.000 1.432 80 L HN 0.931 nan 8.230 nan 0.000 0.512 81 G N -0.347 108.457 108.800 0.006 0.000 2.159 81 G HA2 -0.225 3.735 3.960 0.000 0.000 0.256 81 G HA3 -0.225 3.735 3.960 0.000 0.000 0.256 81 G C 0.135 175.039 174.900 0.008 0.000 0.977 81 G CA 0.043 45.147 45.100 0.006 0.000 0.652 81 G HN 0.266 nan 8.290 nan 0.000 0.531 82 I N 0.691 121.267 120.570 0.010 0.000 2.337 82 I HA 0.409 4.579 4.170 0.000 0.000 0.291 82 I C 0.874 177.000 176.117 0.014 0.000 1.046 82 I CA 0.260 61.567 61.300 0.012 0.000 1.324 82 I CB 1.104 39.113 38.000 0.014 0.000 1.409 82 I HN 0.282 nan 8.210 nan 0.000 0.494 83 K N 3.877 124.285 120.400 0.014 0.000 2.506 83 K HA 0.182 4.502 4.320 0.000 0.000 0.237 83 K C 0.141 176.752 176.600 0.018 0.000 1.276 83 K CA -0.249 56.046 56.287 0.015 0.000 0.753 83 K CB 0.329 32.835 32.500 0.010 0.000 1.627 83 K HN 0.376 nan 8.250 nan 0.000 0.397 84 Q N 1.335 121.144 119.800 0.015 0.000 2.289 84 Q HA 0.148 4.488 4.340 0.000 0.000 0.273 84 Q C -0.555 175.459 176.000 0.023 0.000 1.029 84 Q CA -0.008 55.805 55.803 0.017 0.000 0.896 84 Q CB 1.254 29.999 28.738 0.012 0.000 1.182 84 Q HN 0.292 nan 8.270 nan 0.000 0.385 85 V N -1.069 118.864 119.914 0.032 0.000 3.101 85 V HA 1.009 5.129 4.120 0.000 0.000 0.311 85 V C -1.563 174.566 176.094 0.057 0.000 1.536 85 V CA -0.745 61.579 62.300 0.040 0.000 1.004 85 V CB 1.414 33.265 31.823 0.046 0.000 1.040 85 V HN 0.646 nan 8.190 nan 0.000 0.480 86 A N -0.594 122.269 122.820 0.072 0.000 2.520 86 A HA 0.856 5.176 4.320 0.000 0.000 0.298 86 A C -0.904 176.772 177.584 0.153 0.000 1.051 86 A CA -0.449 51.649 52.037 0.101 0.000 0.690 86 A CB 1.463 20.500 19.000 0.060 0.000 1.281 86 A HN 1.148 nan 8.150 nan 0.000 0.402 87 F N 1.344 121.305 119.950 0.020 0.000 1.951 87 F HA 0.463 4.990 4.527 0.000 0.000 0.206 87 F C 0.900 176.721 175.800 0.035 0.000 0.871 87 F CA 1.783 59.809 58.000 0.043 0.000 1.173 87 F CB 0.289 39.332 39.000 0.072 0.000 2.060 87 F HN 0.778 nan 8.300 nan 0.000 0.568 88 D N -1.361 118.876 120.400 -0.272 0.000 2.995 88 D HA 0.306 4.946 4.640 0.000 0.000 0.303 88 D C -1.618 174.450 176.300 -0.387 0.000 1.226 88 D CA -0.345 53.444 54.000 -0.353 0.000 0.727 88 D CB 0.689 41.265 40.800 -0.374 0.000 1.263 88 D HN 0.562 nan 8.370 nan 0.000 0.442 89 R N -1.250 118.991 120.500 -0.432 0.000 4.826 89 R HA 0.244 4.584 4.340 0.000 0.000 0.343 89 R C 0.283 176.303 176.300 -0.466 0.000 1.027 89 R CA 1.150 57.071 56.100 -0.297 0.000 1.316 89 R CB -1.295 29.004 30.300 -0.002 0.000 2.411 89 R HN 0.620 nan 8.270 nan 0.000 0.712 90 G N 1.923 110.585 108.800 -0.231 0.000 2.662 90 G HA2 0.157 4.117 3.960 0.000 0.000 0.207 90 G HA3 0.157 4.117 3.960 0.000 0.000 0.207 90 G C -1.476 173.407 174.900 -0.027 0.000 1.154 90 G CA 0.504 45.467 45.100 -0.229 0.000 0.837 90 G HN 0.555 nan 8.290 nan 0.000 0.580 91 P HA 0.024 nan 4.420 nan 0.000 0.277 91 P C -0.119 177.339 177.300 0.264 0.000 1.617 91 P CA 0.174 63.377 63.100 0.170 0.000 0.829 91 P CB -0.386 31.467 31.700 0.255 0.000 1.774 92 Y N 0.033 120.379 120.300 0.076 0.000 2.422 92 Y HA 0.281 4.831 4.550 0.000 0.000 0.291 92 Y C 1.208 177.209 175.900 0.169 0.000 1.144 92 Y CA -0.529 57.655 58.100 0.141 0.000 1.208 92 Y CB -1.000 37.544 38.460 0.140 0.000 1.195 92 Y HN -0.154 nan 8.280 nan 0.000 0.535 93 K N 1.678 122.036 120.400 -0.070 0.000 3.264 93 K HA -0.322 3.998 4.320 0.000 0.000 0.267 93 K C -0.624 175.768 176.600 -0.347 0.000 0.886 93 K CA 0.797 56.930 56.287 -0.257 0.000 0.665 93 K CB -2.675 29.793 32.500 -0.052 0.000 1.447 93 K HN 0.560 nan 8.250 nan 0.000 0.464 94 Y N 0.911 120.776 120.300 -0.725 0.000 2.755 94 Y HA -0.133 4.417 4.550 0.000 0.000 0.399 94 Y C 0.335 176.216 175.900 -0.031 0.000 1.133 94 Y CA 1.811 59.730 58.100 -0.301 0.000 1.576 94 Y CB -0.237 38.070 38.460 -0.255 0.000 1.050 94 Y HN 0.592 nan 8.280 nan 0.000 0.513 95 H N 2.949 121.621 119.070 -0.665 0.000 4.096 95 H HA 0.406 4.962 4.556 0.000 0.000 0.389 95 H C 1.412 176.499 175.328 -0.402 0.000 1.525 95 H CA 0.053 55.645 56.048 -0.760 0.000 1.038 95 H CB 0.357 29.903 29.762 -0.359 0.000 1.365 95 H HN 0.420 nan 8.280 nan 0.000 0.780 96 G N 0.183 108.521 108.800 -0.770 0.000 2.562 96 G HA2 -0.236 3.724 3.960 0.000 0.000 0.223 96 G HA3 -0.236 3.724 3.960 0.000 0.000 0.223 96 G C 0.006 174.829 174.900 -0.128 0.000 1.102 96 G CA 1.325 46.154 45.100 -0.452 0.000 0.742 96 G HN 0.610 nan 8.290 nan 0.000 0.587 97 R N -0.789 119.700 120.500 -0.017 0.000 2.308 97 R HA 0.729 5.069 4.340 0.000 0.000 0.305 97 R C -0.839 175.591 176.300 0.216 0.000 1.053 97 R CA -0.660 55.500 56.100 0.099 0.000 0.957 97 R CB 1.715 32.094 30.300 0.133 0.000 1.022 97 R HN 0.094 nan 8.270 nan 0.000 0.461 98 V N 1.433 121.458 119.914 0.185 0.000 3.300 98 V HA 0.355 4.475 4.120 0.000 0.000 0.289 98 V C -1.327 174.815 176.094 0.079 0.000 1.533 98 V CA -0.963 61.425 62.300 0.147 0.000 1.059 98 V CB 2.653 34.573 31.823 0.162 0.000 1.161 98 V HN 0.860 nan 8.190 nan 0.000 0.462 99 K N 2.360 122.751 120.400 -0.015 0.000 2.792 99 K HA 0.436 4.756 4.320 0.000 0.000 0.207 99 K C 0.457 177.027 176.600 -0.050 0.000 1.103 99 K CA 0.417 56.720 56.287 0.026 0.000 1.048 99 K CB 0.955 33.537 32.500 0.138 0.000 0.777 99 K HN 0.835 nan 8.250 nan 0.000 0.468 100 A N 1.548 124.312 122.820 -0.094 0.000 2.510 100 A HA -0.002 4.318 4.320 0.000 0.000 0.232 100 A C 0.438 177.989 177.584 -0.055 0.000 1.715 100 A CA 0.386 52.359 52.037 -0.108 0.000 1.612 100 A CB -0.603 18.335 19.000 -0.103 0.000 0.795 100 A HN 0.231 nan 8.150 nan 0.000 0.637 101 L N -0.501 120.701 121.223 -0.034 0.000 2.352 101 L HA 0.647 4.987 4.340 0.000 0.000 0.269 101 L C 1.216 178.075 176.870 -0.018 0.000 1.034 101 L CA 0.276 55.106 54.840 -0.017 0.000 0.806 101 L CB 1.310 43.369 42.059 -0.000 0.000 1.244 101 L HN 0.454 nan 8.230 nan 0.000 0.447 102 A N 2.228 125.040 122.820 -0.012 0.000 3.108 102 A HA -0.058 4.262 4.320 0.000 0.000 0.396 102 A C 1.213 178.794 177.584 -0.005 0.000 0.828 102 A CA 1.218 53.248 52.037 -0.011 0.000 1.622 102 A CB -0.401 18.595 19.000 -0.007 0.000 1.083 102 A HN 0.927 nan 8.150 nan 0.000 0.579 103 E N -1.585 118.614 120.200 -0.001 0.000 4.001 103 E HA -0.336 4.014 4.350 0.000 0.000 0.234 103 E C 1.106 177.710 176.600 0.007 0.000 1.285 103 E CA 1.902 58.305 56.400 0.004 0.000 2.099 103 E CB -2.341 27.364 29.700 0.008 0.000 1.843 103 E HN 1.412 nan 8.360 nan 0.000 0.275 104 G N 0.481 109.289 108.800 0.013 0.000 2.469 104 G HA2 0.183 4.143 3.960 0.000 0.000 0.229 104 G HA3 0.183 4.143 3.960 0.000 0.000 0.229 104 G C 0.616 175.523 174.900 0.012 0.000 1.222 104 G CA 0.894 46.007 45.100 0.021 0.000 0.861 104 G HN 0.636 nan 8.290 nan 0.000 0.538 105 A N 2.685 125.516 122.820 0.018 0.000 2.470 105 A HA 0.216 4.536 4.320 0.000 0.000 0.251 105 A C 2.150 179.744 177.584 0.018 0.000 1.245 105 A CA 0.781 52.825 52.037 0.011 0.000 0.932 105 A CB -0.149 18.857 19.000 0.011 0.000 1.037 105 A HN 0.842 nan 8.150 nan 0.000 0.522 106 R N 0.762 121.284 120.500 0.036 0.000 2.143 106 R HA -0.187 4.153 4.340 0.000 0.000 0.239 106 R C -0.162 176.147 176.300 0.015 0.000 1.126 106 R CA 2.264 58.400 56.100 0.059 0.000 0.927 106 R CB -0.318 30.055 30.300 0.121 0.000 0.860 106 R HN 0.289 nan 8.270 nan 0.000 0.433 107 E N -1.831 118.352 120.200 -0.029 0.000 7.510 107 E HA 0.017 4.367 4.350 0.000 0.000 0.222 107 E C -0.907 175.608 176.600 -0.143 0.000 0.865 107 E CA 1.022 57.383 56.400 -0.065 0.000 1.643 107 E CB -1.166 28.512 29.700 -0.037 0.000 0.898 107 E HN 0.844 nan 8.360 nan 0.000 0.262 108 G N 1.696 110.388 108.800 -0.179 0.000 2.467 108 G HA2 0.561 4.521 3.960 0.000 0.000 0.226 108 G HA3 0.561 4.521 3.960 0.000 0.000 0.226 108 G C 0.162 174.881 174.900 -0.301 0.000 1.162 108 G CA 0.136 45.062 45.100 -0.290 0.000 0.838 108 G HN 1.283 nan 8.290 nan 0.000 0.498 109 G N 0.000 108.692 108.800 -0.179 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