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 3ohc_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 R N -0.443 120.125 120.500 0.112 0.000 2.795 2 R HA 0.743 5.083 4.340 -0.000 0.000 0.268 2 R C -1.051 175.187 176.300 -0.103 0.000 1.041 2 R CA -1.088 54.983 56.100 -0.048 0.000 0.927 2 R CB 2.762 32.951 30.300 -0.186 0.000 1.235 2 R HN 0.602 nan 8.270 nan 0.000 0.463 3 R N 1.124 121.434 120.500 -0.317 0.000 2.346 3 R HA 0.423 4.763 4.340 -0.000 0.000 0.311 3 R C -1.485 174.574 176.300 -0.403 0.000 0.983 3 R CA -0.297 55.686 56.100 -0.196 0.000 0.880 3 R CB 0.819 31.063 30.300 -0.093 0.000 1.100 3 R HN 0.529 nan 8.270 nan 0.000 0.453 4 Y N 1.340 121.623 120.300 -0.028 0.000 2.421 4 Y HA 0.224 4.774 4.550 -0.000 0.000 0.339 4 Y C -0.466 175.380 175.900 -0.091 0.000 0.996 4 Y CA -0.889 57.187 58.100 -0.040 0.000 1.046 4 Y CB 2.329 40.754 38.460 -0.058 0.000 1.226 4 Y HN 0.473 nan 8.280 nan 0.000 0.445 5 E N 3.023 123.278 120.200 0.091 0.000 2.026 5 E HA 0.257 4.607 4.350 -0.000 0.000 0.253 5 E C -0.914 175.664 176.600 -0.035 0.000 1.056 5 E CA -0.465 55.911 56.400 -0.041 0.000 0.927 5 E CB 0.783 30.704 29.700 0.367 0.000 1.172 5 E HN 0.321 nan 8.360 nan 0.000 0.445 6 V N 3.706 123.542 119.914 -0.130 0.000 2.425 6 V HA -0.024 4.096 4.120 -0.000 0.000 0.276 6 V C 0.242 176.374 176.094 0.063 0.000 1.017 6 V CA 0.029 62.298 62.300 -0.051 0.000 1.062 6 V CB -0.522 31.203 31.823 -0.165 0.000 0.997 6 V HN 0.544 nan 8.190 nan 0.000 0.476 7 N N 5.908 124.697 118.700 0.149 0.000 2.421 7 N HA 0.681 5.421 4.740 -0.000 0.000 0.285 7 N C -0.793 174.821 175.510 0.172 0.000 1.027 7 N CA -0.753 52.448 53.050 0.252 0.000 0.918 7 N CB 2.002 40.676 38.487 0.312 0.000 1.152 7 N HN 0.486 nan 8.380 nan 0.000 0.485 8 I N 1.044 121.731 120.570 0.195 0.000 3.067 8 I HA 0.590 4.760 4.170 -0.000 0.000 0.312 8 I C -0.573 175.553 176.117 0.017 0.000 1.073 8 I CA -1.210 60.149 61.300 0.099 0.000 1.016 8 I CB 2.182 40.247 38.000 0.109 0.000 1.227 8 I HN 0.144 nan 8.210 nan 0.000 0.456 9 V N 3.862 123.733 119.914 -0.073 0.000 2.752 9 V HA 0.392 4.512 4.120 -0.000 0.000 0.302 9 V C -0.736 175.281 176.094 -0.129 0.000 1.133 9 V CA -0.363 61.786 62.300 -0.252 0.000 0.919 9 V CB 2.082 33.672 31.823 -0.388 0.000 1.026 9 V HN 0.399 nan 8.190 nan 0.000 0.429 10 L N 2.298 123.472 121.223 -0.083 0.000 2.267 10 L HA 0.633 4.973 4.340 -0.000 0.000 0.264 10 L C 0.396 177.253 176.870 -0.021 0.000 1.021 10 L CA -0.720 54.107 54.840 -0.022 0.000 0.861 10 L CB 0.971 43.042 42.059 0.021 0.000 1.443 10 L HN 0.614 nan 8.230 nan 0.000 0.475 11 N N 1.990 120.679 118.700 -0.018 0.000 2.440 11 N HA 0.057 4.797 4.740 -0.000 0.000 0.265 11 N C -1.888 173.628 175.510 0.011 0.000 1.239 11 N CA -1.172 51.871 53.050 -0.013 0.000 0.909 11 N CB 1.002 39.475 38.487 -0.022 0.000 1.066 11 N HN 0.285 nan 8.380 nan 0.000 0.474 12 P HA -0.072 nan 4.420 nan 0.000 0.217 12 P C 0.000 177.331 177.300 0.051 0.000 1.151 12 P CA 0.900 64.057 63.100 0.095 0.000 0.828 12 P CB 0.258 32.008 31.700 0.085 0.000 0.788 13 N N 0.536 119.248 118.700 0.021 0.000 2.926 13 N HA 0.105 4.845 4.740 -0.000 0.000 0.284 13 N C -0.094 175.402 175.510 -0.024 0.000 1.303 13 N CA 0.451 53.504 53.050 0.004 0.000 1.062 13 N CB -0.884 37.606 38.487 0.004 0.000 1.389 13 N HN 0.299 nan 8.380 nan 0.000 0.538 14 L N 0.483 121.674 121.223 -0.053 0.000 2.341 14 L HA 0.248 4.588 4.340 -0.000 0.000 0.278 14 L C 0.647 177.431 176.870 -0.143 0.000 1.005 14 L CA -1.056 53.719 54.840 -0.108 0.000 0.818 14 L CB 1.621 43.583 42.059 -0.161 0.000 1.259 14 L HN 0.120 nan 8.230 nan 0.000 0.418 15 D N 2.041 122.375 120.400 -0.111 0.000 1.880 15 D HA -0.131 4.509 4.640 -0.000 0.000 0.265 15 D C 0.523 176.736 176.300 -0.146 0.000 1.095 15 D CA 0.391 54.334 54.000 -0.095 0.000 0.954 15 D CB 0.157 40.921 40.800 -0.060 0.000 1.234 15 D HN 0.494 nan 8.370 nan 0.000 0.465 16 Q N -1.344 118.398 119.800 -0.095 0.000 2.112 16 Q HA 0.341 4.681 4.340 -0.000 0.000 0.222 16 Q C 0.265 176.229 176.000 -0.060 0.000 0.798 16 Q CA -0.167 55.582 55.803 -0.089 0.000 1.060 16 Q CB 0.712 29.431 28.738 -0.031 0.000 1.184 16 Q HN 0.274 nan 8.270 nan 0.000 0.475 17 S N 0.837 116.499 115.700 -0.062 0.000 2.877 17 S HA 0.003 4.473 4.470 -0.000 0.000 0.230 17 S C 1.626 176.200 174.600 -0.044 0.000 0.999 17 S CA 0.572 58.748 58.200 -0.041 0.000 0.866 17 S CB 0.174 63.355 63.200 -0.031 0.000 0.819 17 S HN 0.361 nan 8.310 nan 0.000 0.607 18 Q N 1.432 121.200 119.800 -0.052 0.000 2.230 18 Q HA 0.183 4.523 4.340 -0.000 0.000 0.202 18 Q C 1.981 177.943 176.000 -0.064 0.000 0.963 18 Q CA 0.663 56.437 55.803 -0.048 0.000 0.866 18 Q CB -0.338 28.372 28.738 -0.046 0.000 0.931 18 Q HN 0.380 nan 8.270 nan 0.000 0.452 19 L N 0.254 121.413 121.223 -0.106 0.000 2.353 19 L HA -0.086 4.254 4.340 -0.000 0.000 0.220 19 L C 1.890 178.707 176.870 -0.088 0.000 1.133 19 L CA 0.846 55.594 54.840 -0.153 0.000 0.798 19 L CB -0.101 41.763 42.059 -0.325 0.000 0.922 19 L HN 0.261 nan 8.230 nan 0.000 0.445 20 A N -1.187 121.600 122.820 -0.054 0.000 2.115 20 A HA 0.058 4.378 4.320 -0.000 0.000 0.211 20 A C 1.902 179.484 177.584 -0.004 0.000 1.169 20 A CA 0.103 52.131 52.037 -0.014 0.000 0.787 20 A CB -0.187 18.808 19.000 -0.008 0.000 0.858 20 A HN 0.300 nan 8.150 nan 0.000 0.474 21 L N 0.520 121.734 121.223 -0.015 0.000 2.017 21 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 21 L C 2.402 179.270 176.870 -0.004 0.000 1.073 21 L CA 1.802 56.636 54.840 -0.010 0.000 0.745 21 L CB -1.317 40.732 42.059 -0.016 0.000 0.894 21 L HN 0.444 nan 8.230 nan 0.000 0.432 22 E N -0.284 119.913 120.200 -0.006 0.000 2.072 22 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 22 E C 2.064 178.680 176.600 0.025 0.000 0.982 22 E CA 0.420 56.823 56.400 0.005 0.000 0.803 22 E CB -0.120 29.580 29.700 0.000 0.000 0.755 22 E HN 0.421 nan 8.360 nan 0.000 0.453 23 K N 0.924 121.346 120.400 0.037 0.000 2.228 23 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 23 K C 2.036 178.674 176.600 0.063 0.000 1.045 23 K CA 1.058 57.389 56.287 0.074 0.000 0.931 23 K CB -0.040 32.504 32.500 0.074 0.000 0.727 23 K HN 0.216 nan 8.250 nan 0.000 0.458 24 E N 0.582 120.803 120.200 0.035 0.000 1.999 24 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 24 E C 2.013 178.624 176.600 0.018 0.000 0.995 24 E CA 1.009 57.424 56.400 0.025 0.000 0.825 24 E CB 0.080 29.787 29.700 0.012 0.000 0.777 24 E HN 0.064 nan 8.360 nan 0.000 0.459 25 I N 1.465 122.040 120.570 0.008 0.000 2.143 25 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 25 I C 2.576 178.690 176.117 -0.005 0.000 1.068 25 I CA 1.515 62.815 61.300 -0.001 0.000 1.326 25 I CB -1.459 36.539 38.000 -0.003 0.000 1.028 25 I HN 0.321 nan 8.210 nan 0.000 0.412 26 I N 0.609 121.178 120.570 -0.001 0.000 2.113 26 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 26 I C 2.844 178.932 176.117 -0.048 0.000 1.064 26 I CA 1.525 62.808 61.300 -0.028 0.000 1.320 26 I CB -0.542 37.455 38.000 -0.005 0.000 1.028 26 I HN 0.351 nan 8.210 nan 0.000 0.406 27 Q N 0.517 120.320 119.800 0.004 0.000 2.135 27 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 27 Q C 2.337 178.333 176.000 -0.006 0.000 0.981 27 Q CA 1.610 57.424 55.803 0.018 0.000 0.856 27 Q CB -0.418 28.356 28.738 0.060 0.000 0.902 27 Q HN 0.508 nan 8.270 nan 0.000 0.425 28 R N 0.533 121.027 120.500 -0.010 0.000 2.092 28 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 28 R C 2.313 178.592 176.300 -0.036 0.000 1.119 28 R CA 1.210 57.296 56.100 -0.023 0.000 0.970 28 R CB -0.498 29.788 30.300 -0.024 0.000 0.864 28 R HN 0.292 nan 8.270 nan 0.000 0.440 29 A N 1.111 123.916 122.820 -0.025 0.000 1.841 29 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 29 A C 2.102 179.716 177.584 0.050 0.000 1.199 29 A CA 1.480 53.524 52.037 0.012 0.000 0.621 29 A CB -0.876 18.146 19.000 0.037 0.000 0.835 29 A HN 0.213 nan 8.150 nan 0.000 0.445 30 L N -0.859 120.360 121.223 -0.006 0.000 2.021 30 L HA -0.301 4.039 4.340 -0.000 0.000 0.215 30 L C 2.657 179.535 176.870 0.012 0.000 1.074 30 L CA 2.236 57.064 54.840 -0.019 0.000 0.760 30 L CB -0.787 41.210 42.059 -0.103 0.000 0.889 30 L HN 0.558 nan 8.230 nan 0.000 0.433 31 E N 0.505 120.699 120.200 -0.010 0.000 2.072 31 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 31 E C 1.959 178.538 176.600 -0.036 0.000 0.985 31 E CA 1.457 57.848 56.400 -0.015 0.000 0.801 31 E CB 0.013 29.703 29.700 -0.017 0.000 0.750 31 E HN 0.536 nan 8.360 nan 0.000 0.452 32 N N -0.986 117.666 118.700 -0.081 0.000 2.120 32 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 32 N C 1.439 176.815 175.510 -0.223 0.000 1.024 32 N CA 1.243 54.184 53.050 -0.182 0.000 0.852 32 N CB -0.099 38.216 38.487 -0.287 0.000 1.003 32 N HN 0.213 nan 8.380 nan 0.000 0.424 33 Y N -0.514 119.751 120.300 -0.057 0.000 2.475 33 Y HA 0.144 4.694 4.550 -0.000 0.000 0.289 33 Y C 1.436 177.302 175.900 -0.057 0.000 1.121 33 Y CA 0.475 58.537 58.100 -0.063 0.000 1.257 33 Y CB 0.537 38.946 38.460 -0.086 0.000 1.026 33 Y HN 0.095 nan 8.280 nan 0.000 0.555 34 G N 0.149 108.994 108.800 0.076 0.000 2.455 34 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.169 34 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.169 34 G C -0.429 174.487 174.900 0.026 0.000 1.074 34 G CA -0.299 44.823 45.100 0.037 0.000 0.796 34 G HN 0.478 nan 8.290 nan 0.000 0.489 35 A N 1.075 123.905 122.820 0.016 0.000 2.736 35 A HA 0.693 5.013 4.320 -0.000 0.000 0.335 35 A C 0.870 178.459 177.584 0.008 0.000 1.446 35 A CA -0.326 51.709 52.037 -0.003 0.000 1.028 35 A CB 0.135 19.109 19.000 -0.042 0.000 1.154 35 A HN 0.693 nan 8.150 nan 0.000 0.507 36 R N 3.182 123.694 120.500 0.020 0.000 2.446 36 R HA 0.203 4.543 4.340 -0.000 0.000 0.325 36 R C -0.419 175.900 176.300 0.031 0.000 0.997 36 R CA 0.095 56.211 56.100 0.027 0.000 1.010 36 R CB -0.029 30.289 30.300 0.029 0.000 0.946 36 R HN 0.407 nan 8.270 nan 0.000 0.422 37 V N 4.486 124.425 119.914 0.042 0.000 3.319 37 V HA 0.023 4.143 4.120 -0.000 0.000 0.303 37 V C 1.096 177.217 176.094 0.044 0.000 1.094 37 V CA 0.223 62.557 62.300 0.056 0.000 1.106 37 V CB 1.237 33.126 31.823 0.109 0.000 1.099 37 V HN 0.886 nan 8.190 nan 0.000 0.476 38 E N 0.197 120.417 120.200 0.034 0.000 3.859 38 E HA 0.306 4.656 4.350 -0.000 0.000 0.231 38 E C -0.018 176.622 176.600 0.066 0.000 1.100 38 E CA -0.855 55.573 56.400 0.048 0.000 0.872 38 E CB 0.381 30.112 29.700 0.052 0.000 2.962 38 E HN 0.496 nan 8.360 nan 0.000 0.546 39 K N 0.850 121.319 120.400 0.115 0.000 2.343 39 K HA 0.278 4.598 4.320 -0.000 0.000 0.250 39 K C -0.416 176.256 176.600 0.121 0.000 1.087 39 K CA 0.191 56.606 56.287 0.214 0.000 0.853 39 K CB 0.568 33.386 32.500 0.530 0.000 1.133 39 K HN 0.120 nan 8.250 nan 0.000 0.509 40 V N 1.420 121.458 119.914 0.206 0.000 4.873 40 V HA 0.006 4.126 4.120 -0.000 0.000 0.243 40 V C -2.038 174.087 176.094 0.052 0.000 0.997 40 V CA -0.333 61.954 62.300 -0.022 0.000 1.360 40 V CB 0.537 32.243 31.823 -0.195 0.000 0.573 40 V HN 0.725 nan 8.190 nan 0.000 0.461 41 E N 3.889 124.221 120.200 0.220 0.000 2.136 41 E HA 0.253 4.603 4.350 -0.000 0.000 0.246 41 E C -0.003 176.618 176.600 0.034 0.000 1.017 41 E CA -0.223 56.227 56.400 0.084 0.000 0.883 41 E CB 1.239 30.937 29.700 -0.004 0.000 1.199 41 E HN 0.743 nan 8.360 nan 0.000 0.447 42 E N 3.323 123.519 120.200 -0.007 0.000 1.939 42 E HA -0.056 4.294 4.350 -0.000 0.000 0.259 42 E C 0.148 176.715 176.600 -0.056 0.000 1.259 42 E CA -0.141 56.252 56.400 -0.011 0.000 0.971 42 E CB 0.194 29.905 29.700 0.019 0.000 1.055 42 E HN 0.424 nan 8.360 nan 0.000 0.420 43 L N 4.202 125.380 121.223 -0.074 0.000 2.650 43 L HA 0.173 4.513 4.340 -0.000 0.000 0.235 43 L C 1.420 178.165 176.870 -0.208 0.000 1.149 43 L CA 1.140 55.904 54.840 -0.127 0.000 0.887 43 L CB -0.647 41.321 42.059 -0.152 0.000 1.021 43 L HN 0.891 nan 8.230 nan 0.000 0.441 44 G N -0.102 108.473 108.800 -0.376 0.000 2.596 44 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.304 44 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.304 44 G C 0.113 174.517 174.900 -0.825 0.000 1.189 44 G CA 0.431 44.959 45.100 -0.953 0.000 0.986 44 G HN 0.277 nan 8.290 nan 0.000 0.548 45 L N 0.827 121.825 121.223 -0.375 0.000 2.468 45 L HA 0.838 5.178 4.340 -0.000 0.000 0.254 45 L C 0.840 177.728 176.870 0.030 0.000 1.171 45 L CA -0.280 54.547 54.840 -0.021 0.000 0.809 45 L CB 0.831 42.946 42.059 0.094 0.000 1.155 45 L HN 0.838 nan 8.230 nan 0.000 0.473 46 R N 1.141 121.719 120.500 0.131 0.000 2.712 46 R HA 0.383 4.723 4.340 -0.000 0.000 0.272 46 R C -1.449 174.897 176.300 0.076 0.000 1.032 46 R CA -0.953 55.164 56.100 0.030 0.000 0.874 46 R CB 1.814 32.005 30.300 -0.182 0.000 1.256 46 R HN 0.658 nan 8.270 nan 0.000 0.468 47 R N 1.329 121.834 120.500 0.008 0.000 2.349 47 R HA 0.458 4.798 4.340 -0.000 0.000 0.299 47 R C -0.222 176.072 176.300 -0.009 0.000 1.027 47 R CA -0.500 55.605 56.100 0.009 0.000 0.958 47 R CB 0.796 31.091 30.300 -0.009 0.000 1.047 47 R HN 0.302 nan 8.270 nan 0.000 0.468 48 L N 1.893 123.103 121.223 -0.021 0.000 2.325 48 L HA 0.307 4.647 4.340 -0.000 0.000 0.279 48 L C 1.383 178.176 176.870 -0.129 0.000 1.054 48 L CA -0.338 54.435 54.840 -0.112 0.000 0.804 48 L CB 1.594 43.544 42.059 -0.183 0.000 1.200 48 L HN 0.805 nan 8.230 nan 0.000 0.436 49 A N 3.165 125.884 122.820 -0.168 0.000 1.940 49 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 49 A C 0.421 178.039 177.584 0.057 0.000 1.176 49 A CA 1.451 53.474 52.037 -0.023 0.000 0.631 49 A CB -0.447 18.603 19.000 0.084 0.000 0.814 49 A HN 0.697 nan 8.150 nan 0.000 0.446 50 Y N -2.926 117.399 120.300 0.042 0.000 2.457 50 Y HA 0.650 5.200 4.550 -0.000 0.000 0.343 50 Y C -3.074 172.850 175.900 0.040 0.000 0.994 50 Y CA -3.899 54.223 58.100 0.036 0.000 1.031 50 Y CB 0.603 39.082 38.460 0.032 0.000 1.246 50 Y HN -0.113 nan 8.280 nan 0.000 0.449 51 P HA 0.010 nan 4.420 nan 0.000 0.260 51 P C -0.354 177.022 177.300 0.127 0.000 1.207 51 P CA 0.300 63.453 63.100 0.087 0.000 0.780 51 P CB 0.586 32.335 31.700 0.082 0.000 0.789 52 I N 3.328 123.932 120.570 0.058 0.000 2.347 52 I HA 0.142 4.312 4.170 -0.000 0.000 0.294 52 I C 1.196 177.344 176.117 0.051 0.000 1.090 52 I CA -0.375 60.972 61.300 0.077 0.000 1.314 52 I CB -0.636 37.378 38.000 0.023 0.000 1.423 52 I HN 0.597 nan 8.210 nan 0.000 0.503 53 A N 6.542 129.398 122.820 0.060 0.000 2.800 53 A HA -0.244 4.076 4.320 -0.000 0.000 0.292 53 A C 1.301 178.905 177.584 0.034 0.000 1.474 53 A CA 1.143 53.204 52.037 0.039 0.000 0.744 53 A CB -1.395 17.620 19.000 0.024 0.000 1.044 53 A HN 0.764 nan 8.150 nan 0.000 0.489 54 K N -1.578 118.847 120.400 0.043 0.000 4.018 54 K HA -0.209 4.111 4.320 -0.000 0.000 0.416 54 K C -0.065 176.555 176.600 0.033 0.000 0.464 54 K CA 1.789 58.098 56.287 0.037 0.000 1.816 54 K CB -1.910 30.606 32.500 0.027 0.000 0.928 54 K HN 0.901 nan 8.250 nan 0.000 0.497 55 D N 3.649 124.065 120.400 0.026 0.000 2.349 55 D HA 0.048 4.688 4.640 -0.000 0.000 0.266 55 D C -1.450 174.862 176.300 0.019 0.000 1.293 55 D CA -0.892 53.121 54.000 0.022 0.000 0.926 55 D CB 0.783 41.593 40.800 0.017 0.000 1.090 55 D HN 0.136 nan 8.370 nan 0.000 0.502 56 P HA -0.077 nan 4.420 nan 0.000 0.239 56 P C -0.104 177.207 177.300 0.019 0.000 1.184 56 P CA 0.707 63.815 63.100 0.014 0.000 0.760 56 P CB 0.578 32.290 31.700 0.020 0.000 0.884 57 Q N -0.931 118.890 119.800 0.035 0.000 2.633 57 Q HA 0.760 5.100 4.340 -0.000 0.000 0.292 57 Q C -0.230 175.811 176.000 0.068 0.000 1.089 57 Q CA -1.030 54.814 55.803 0.069 0.000 0.811 57 Q CB 2.305 31.089 28.738 0.077 0.000 1.472 57 Q HN -0.045 nan 8.270 nan 0.000 0.464 58 G N 0.020 108.891 108.800 0.119 0.000 2.633 58 G HA2 0.287 4.247 3.960 -0.000 0.000 0.299 58 G HA3 0.287 4.247 3.960 -0.000 0.000 0.299 58 G C -2.392 172.514 174.900 0.009 0.000 1.501 58 G CA -0.583 44.513 45.100 -0.008 0.000 0.887 58 G HN 0.391 nan 8.290 nan 0.000 0.561 59 Y N 1.809 122.015 120.300 -0.157 0.000 2.477 59 Y HA 0.604 5.154 4.550 -0.000 0.000 0.349 59 Y C -0.180 175.653 175.900 -0.111 0.000 0.977 59 Y CA -0.484 57.598 58.100 -0.029 0.000 1.214 59 Y CB 0.267 38.725 38.460 -0.003 0.000 1.124 59 Y HN 0.359 nan 8.280 nan 0.000 0.521 60 F N 4.916 124.810 119.950 -0.093 0.000 2.371 60 F HA 0.538 5.065 4.527 -0.000 0.000 0.329 60 F C -0.690 175.130 175.800 0.034 0.000 1.107 60 F CA -0.580 57.419 58.000 -0.001 0.000 1.137 60 F CB 0.710 39.692 39.000 -0.029 0.000 1.214 60 F HN 0.171 nan 8.300 nan 0.000 0.536 61 L N 1.116 122.523 121.223 0.307 0.000 2.415 61 L HA 0.526 4.866 4.340 -0.000 0.000 0.256 61 L C -1.650 175.448 176.870 0.380 0.000 1.010 61 L CA -0.831 54.171 54.840 0.269 0.000 0.826 61 L CB 2.065 44.325 42.059 0.335 0.000 1.405 61 L HN 0.735 nan 8.230 nan 0.000 0.410 62 W N 1.865 123.161 121.300 -0.007 0.000 3.259 62 W HA 0.676 5.336 4.660 0.000 0.000 0.331 62 W C -2.088 174.402 176.519 -0.048 0.000 1.144 62 W CA -0.615 56.789 57.345 0.099 0.000 1.227 62 W CB 1.274 30.763 29.460 0.049 0.000 1.371 62 W HN 0.370 nan 8.180 nan 0.000 0.491 63 Y N 3.953 123.740 120.300 -0.855 0.000 2.442 63 Y HA 0.232 4.782 4.550 0.000 0.000 0.344 63 Y C 0.503 175.628 175.900 -1.290 0.000 0.976 63 Y CA -1.219 56.374 58.100 -0.844 0.000 1.040 63 Y CB 2.455 40.702 38.460 -0.356 0.000 1.228 63 Y HN 0.461 nan 8.280 nan 0.000 0.451 64 Q N 3.399 122.613 119.800 -0.978 0.000 2.894 64 Q HA 0.227 4.567 4.340 -0.000 0.000 0.358 64 Q C -0.465 175.440 176.000 -0.158 0.000 1.155 64 Q CA -0.462 55.028 55.803 -0.522 0.000 0.960 64 Q CB 0.255 28.895 28.738 -0.163 0.000 1.428 64 Q HN 0.659 nan 8.270 nan 0.000 0.437 65 V N -0.686 119.160 119.914 -0.113 0.000 2.843 65 V HA 0.198 4.318 4.120 -0.000 0.000 0.305 65 V C -0.399 175.732 176.094 0.061 0.000 1.065 65 V CA -0.215 62.077 62.300 -0.013 0.000 1.116 65 V CB 1.482 33.282 31.823 -0.038 0.000 0.968 65 V HN 0.524 nan 8.190 nan 0.000 0.487 66 E N 6.181 126.421 120.200 0.066 0.000 2.129 66 E HA 0.635 4.984 4.350 -0.000 0.000 0.268 66 E C -0.519 176.138 176.600 0.095 0.000 0.900 66 E CA -0.779 55.686 56.400 0.108 0.000 0.755 66 E CB 1.321 31.062 29.700 0.069 0.000 1.117 66 E HN 0.971 nan 8.360 nan 0.000 0.410 67 M N 3.041 122.727 119.600 0.143 0.000 2.704 67 M HA 0.694 5.174 4.480 -0.000 0.000 0.284 67 M C -2.783 173.560 176.300 0.071 0.000 1.275 67 M CA -2.239 53.088 55.300 0.045 0.000 0.811 67 M CB 2.579 35.127 32.600 -0.086 0.000 1.741 67 M HN 0.073 nan 8.290 nan 0.000 0.458 68 P HA 0.113 nan 4.420 nan 0.000 0.276 68 P C -0.191 177.099 177.300 -0.018 0.000 1.235 68 P CA 0.051 63.164 63.100 0.022 0.000 0.772 68 P CB 0.695 32.404 31.700 0.014 0.000 0.871 69 E N 4.602 124.832 120.200 0.050 0.000 2.012 69 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 69 E C 0.960 177.540 176.600 -0.034 0.000 1.007 69 E CA 1.883 58.318 56.400 0.059 0.000 0.816 69 E CB -1.574 28.191 29.700 0.109 0.000 0.762 69 E HN 0.543 nan 8.360 nan 0.000 0.451 70 D N 0.982 121.371 120.400 -0.017 0.000 2.315 70 D HA -0.209 4.431 4.640 -0.000 0.000 0.211 70 D C 1.611 177.868 176.300 -0.071 0.000 0.977 70 D CA 0.829 54.809 54.000 -0.032 0.000 0.894 70 D CB -0.418 40.376 40.800 -0.009 0.000 0.910 70 D HN 0.272 nan 8.370 nan 0.000 0.490 71 R N 0.108 120.544 120.500 -0.108 0.000 2.362 71 R HA 0.138 4.478 4.340 -0.000 0.000 0.227 71 R C 2.169 178.251 176.300 -0.363 0.000 0.905 71 R CA -0.076 55.918 56.100 -0.178 0.000 1.067 71 R CB 0.476 30.736 30.300 -0.067 0.000 1.078 71 R HN 0.073 nan 8.270 nan 0.000 0.516 72 V N 1.576 121.294 119.914 -0.326 0.000 2.307 72 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 72 V C 1.602 177.485 176.094 -0.351 0.000 1.045 72 V CA 1.889 63.934 62.300 -0.425 0.000 1.024 72 V CB -0.204 31.300 31.823 -0.532 0.000 0.651 72 V HN 0.296 nan 8.190 nan 0.000 0.449 73 N N 0.551 119.107 118.700 -0.240 0.000 2.166 73 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 73 N C 1.546 176.929 175.510 -0.212 0.000 1.019 73 N CA 1.937 54.880 53.050 -0.179 0.000 0.856 73 N CB -0.534 37.888 38.487 -0.108 0.000 0.993 73 N HN 0.647 nan 8.380 nan 0.000 0.426 74 D N 1.344 121.579 120.400 -0.275 0.000 2.087 74 D HA -0.178 4.462 4.640 -0.000 0.000 0.192 74 D C 2.129 178.180 176.300 -0.415 0.000 0.993 74 D CA 0.586 54.410 54.000 -0.294 0.000 0.828 74 D CB -0.375 40.243 40.800 -0.303 0.000 0.968 74 D HN 0.188 nan 8.370 nan 0.000 0.448 75 L N 1.129 121.870 121.223 -0.802 0.000 1.991 75 L HA -0.321 4.019 4.340 -0.000 0.000 0.221 75 L C 2.619 179.330 176.870 -0.265 0.000 1.079 75 L CA 1.952 56.406 54.840 -0.643 0.000 0.778 75 L CB -0.386 41.312 42.059 -0.601 0.000 0.893 75 L HN -0.012 nan 8.230 nan 0.000 0.437 76 A N -0.119 122.554 122.820 -0.245 0.000 1.896 76 A HA -0.366 3.953 4.320 -0.000 0.000 0.220 76 A C 2.359 179.887 177.584 -0.093 0.000 1.206 76 A CA 2.541 54.492 52.037 -0.144 0.000 0.647 76 A CB -0.874 18.052 19.000 -0.123 0.000 0.828 76 A HN 0.600 nan 8.150 nan 0.000 0.455 77 R N -0.670 119.776 120.500 -0.090 0.000 2.073 77 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 77 R C 2.165 178.453 176.300 -0.020 0.000 1.134 77 R CA 1.845 57.918 56.100 -0.045 0.000 0.952 77 R CB -0.325 29.953 30.300 -0.036 0.000 0.850 77 R HN 0.573 nan 8.270 nan 0.000 0.433 78 E N 0.597 120.795 120.200 -0.003 0.000 2.065 78 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 78 E C 1.946 178.554 176.600 0.012 0.000 1.016 78 E CA 2.043 58.468 56.400 0.042 0.000 0.818 78 E CB -0.279 29.509 29.700 0.146 0.000 0.749 78 E HN 0.377 nan 8.360 nan 0.000 0.453 79 L N -0.173 121.042 121.223 -0.013 0.000 1.990 79 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 79 L C 2.549 179.410 176.870 -0.016 0.000 1.072 79 L CA 1.887 56.713 54.840 -0.024 0.000 0.755 79 L CB -0.599 41.431 42.059 -0.049 0.000 0.889 79 L HN 0.122 nan 8.230 nan 0.000 0.432 80 R N -0.036 120.454 120.500 -0.017 0.000 2.293 80 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 80 R C 2.006 178.302 176.300 -0.007 0.000 1.091 80 R CA 0.652 56.745 56.100 -0.012 0.000 1.004 80 R CB -0.457 29.836 30.300 -0.012 0.000 0.865 80 R HN 0.402 nan 8.270 nan 0.000 0.469 81 I N 1.376 121.943 120.570 -0.005 0.000 2.043 81 I HA -0.274 3.895 4.170 -0.000 0.000 0.223 81 I C 0.588 176.703 176.117 -0.004 0.000 1.026 81 I CA 0.871 62.170 61.300 -0.002 0.000 1.326 81 I CB -0.468 37.533 38.000 0.001 0.000 1.060 81 I HN 0.058 nan 8.210 nan 0.000 0.386 82 R N 2.677 123.174 120.500 -0.004 0.000 2.870 82 R HA -0.175 4.165 4.340 -0.000 0.000 0.283 82 R C 0.477 176.773 176.300 -0.006 0.000 0.805 82 R CA 0.478 56.575 56.100 -0.005 0.000 1.110 82 R CB -0.982 29.314 30.300 -0.006 0.000 0.900 82 R HN 0.430 nan 8.270 nan 0.000 0.406 83 D N 2.284 122.681 120.400 -0.006 0.000 2.133 83 D HA -0.194 4.446 4.640 -0.000 0.000 0.192 83 D C 1.071 177.366 176.300 -0.008 0.000 1.001 83 D CA 1.506 55.502 54.000 -0.006 0.000 0.844 83 D CB -0.041 40.756 40.800 -0.006 0.000 0.944 83 D HN 0.540 nan 8.370 nan 0.000 0.447 84 N N 0.223 118.917 118.700 -0.011 0.000 2.609 84 N HA -0.061 4.679 4.740 -0.000 0.000 0.190 84 N C -0.219 175.282 175.510 -0.015 0.000 1.157 84 N CA 0.190 53.231 53.050 -0.015 0.000 0.918 84 N CB 0.486 38.961 38.487 -0.019 0.000 0.978 84 N HN 0.106 nan 8.380 nan 0.000 0.448 85 V N 1.768 121.675 119.914 -0.012 0.000 2.368 85 V HA 0.171 4.291 4.120 -0.000 0.000 0.266 85 V C 1.201 177.286 176.094 -0.016 0.000 1.045 85 V CA -0.167 62.126 62.300 -0.013 0.000 0.899 85 V CB 1.165 32.983 31.823 -0.008 0.000 1.006 85 V HN 0.081 nan 8.190 nan 0.000 0.470 86 R N 3.383 123.866 120.500 -0.028 0.000 2.335 86 R HA 0.349 4.689 4.340 -0.000 0.000 0.210 86 R C 0.191 176.480 176.300 -0.018 0.000 0.892 86 R CA -0.023 56.063 56.100 -0.024 0.000 1.048 86 R CB 0.603 30.882 30.300 -0.035 0.000 1.067 86 R HN 0.426 nan 8.270 nan 0.000 0.524 87 R N 0.327 120.812 120.500 -0.026 0.000 2.561 87 R HA 0.335 4.675 4.340 -0.000 0.000 0.266 87 R C -1.704 174.601 176.300 0.007 0.000 1.091 87 R CA -0.578 55.521 56.100 -0.002 0.000 0.927 87 R CB 2.501 32.802 30.300 0.001 0.000 1.240 87 R HN -0.178 nan 8.270 nan 0.000 0.449 88 V N 3.865 123.791 119.914 0.019 0.000 2.462 88 V HA 0.416 4.536 4.120 -0.000 0.000 0.288 88 V C -0.095 176.018 176.094 0.033 0.000 1.020 88 V CA -0.477 61.834 62.300 0.019 0.000 0.857 88 V CB 1.770 33.587 31.823 -0.009 0.000 1.013 88 V HN 0.694 nan 8.190 nan 0.000 0.431 89 M N 6.242 125.880 119.600 0.063 0.000 2.561 89 M HA 0.446 4.926 4.480 -0.000 0.000 0.266 89 M C -1.060 175.287 176.300 0.077 0.000 1.080 89 M CA -0.388 54.957 55.300 0.075 0.000 0.993 89 M CB 0.809 33.473 32.600 0.108 0.000 1.303 89 M HN 0.413 nan 8.290 nan 0.000 0.462 90 V N 3.876 123.813 119.914 0.037 0.000 2.485 90 V HA 0.155 4.275 4.120 -0.000 0.000 0.287 90 V C 0.167 176.320 176.094 0.098 0.000 1.022 90 V CA -0.027 62.297 62.300 0.041 0.000 1.067 90 V CB 0.607 32.410 31.823 -0.034 0.000 0.967 90 V HN 0.533 nan 8.190 nan 0.000 0.479 91 V N 4.658 124.659 119.914 0.144 0.000 3.046 91 V HA 0.494 4.614 4.120 -0.000 0.000 0.316 91 V C -0.025 176.170 176.094 0.169 0.000 1.104 91 V CA -1.242 61.145 62.300 0.146 0.000 1.006 91 V CB 2.205 34.104 31.823 0.127 0.000 1.058 91 V HN 0.829 nan 8.190 nan 0.000 0.440 92 K N 0.742 121.186 120.400 0.075 0.000 2.143 92 K HA 0.515 4.835 4.320 -0.000 0.000 0.272 92 K C -0.282 176.281 176.600 -0.062 0.000 1.001 92 K CA -0.193 56.031 56.287 -0.105 0.000 0.915 92 K CB 1.157 33.565 32.500 -0.154 0.000 1.047 92 K HN 0.774 nan 8.250 nan 0.000 0.458 93 S N 2.298 117.932 115.700 -0.110 0.000 2.585 93 S HA 0.295 4.765 4.470 -0.000 0.000 0.277 93 S C -0.989 173.599 174.600 -0.020 0.000 1.241 93 S CA -0.744 57.449 58.200 -0.012 0.000 1.041 93 S CB 1.351 64.561 63.200 0.018 0.000 0.987 93 S HN 0.557 nan 8.310 nan 0.000 0.512 94 Q N 0.566 120.379 119.800 0.023 0.000 2.456 94 Q HA 0.340 4.680 4.340 -0.000 0.000 0.284 94 Q C -1.405 174.623 176.000 0.048 0.000 1.061 94 Q CA -0.791 55.024 55.803 0.020 0.000 0.799 94 Q CB 1.782 30.526 28.738 0.010 0.000 1.445 94 Q HN 0.551 nan 8.270 nan 0.000 0.411 95 E N 2.531 122.762 120.200 0.052 0.000 2.220 95 E HA 0.142 4.492 4.350 -0.000 0.000 0.272 95 E C -2.051 174.612 176.600 0.104 0.000 1.099 95 E CA -1.399 55.042 56.400 0.069 0.000 0.907 95 E CB -0.043 29.696 29.700 0.064 0.000 1.022 95 E HN 0.286 nan 8.360 nan 0.000 0.428 96 P HA -0.159 nan 4.420 nan 0.000 0.270 96 P C -1.085 176.320 177.300 0.175 0.000 1.181 96 P CA 0.754 63.918 63.100 0.106 0.000 0.767 96 P CB 0.250 31.980 31.700 0.050 0.000 0.799 97 F N 2.802 122.749 119.950 -0.005 0.000 2.579 97 F HA 0.408 4.935 4.527 -0.000 0.000 0.325 97 F C -1.077 174.719 175.800 -0.008 0.000 1.162 97 F CA -0.916 57.081 58.000 -0.005 0.000 0.946 97 F CB 0.877 39.875 39.000 -0.003 0.000 1.211 97 F HN 0.026 nan 8.300 nan 0.000 0.447 98 L N 3.482 124.559 121.223 -0.243 0.000 2.303 98 L HA 1.035 5.375 4.340 -0.000 0.000 0.266 98 L C -0.597 176.175 176.870 -0.163 0.000 1.011 98 L CA -1.567 53.195 54.840 -0.131 0.000 0.818 98 L CB 0.602 42.602 42.059 -0.098 0.000 1.326 98 L HN 0.524 nan 8.230 nan 0.000 0.435 99 A N 0.083 122.860 122.820 -0.072 0.000 2.294 99 A HA 0.656 4.976 4.320 -0.000 0.000 0.330 99 A C 0.138 177.687 177.584 -0.057 0.000 1.133 99 A CA -0.362 51.642 52.037 -0.055 0.000 0.836 99 A CB -0.178 18.814 19.000 -0.013 0.000 1.190 99 A HN 0.988 nan 8.150 nan 0.000 0.492 100 N N -1.076 117.594 118.700 -0.050 0.000 2.725 100 N HA -0.140 4.600 4.740 -0.000 0.000 0.251 100 N C 0.246 175.721 175.510 -0.058 0.000 1.031 100 N CA 0.327 53.349 53.050 -0.045 0.000 0.720 100 N CB -1.163 37.304 38.487 -0.033 0.000 0.930 100 N HN 1.137 nan 8.380 nan 0.000 0.543 101 A N 0.000 122.772 122.820 -0.079 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.984 52.037 -0.089 0.000 0.836 101 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486