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 3iqo_1_B DATA FIRST_RESID 1 DATA SEQUENCE SELEKAVVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DSDGDGECDF QEFMAFVAMI TTACHEFF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.014 0.000 1.055 1 S CA 0.000 58.207 58.200 0.011 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 E N 0.628 120.835 120.200 0.011 0.000 2.118 2 E HA -0.109 4.237 4.350 -0.005 0.000 0.195 2 E C 1.769 178.378 176.600 0.016 0.000 0.992 2 E CA 1.462 57.870 56.400 0.013 0.000 0.804 2 E CB -0.400 29.305 29.700 0.008 0.000 0.741 2 E HN 0.589 nan 8.360 nan 0.000 0.458 3 L N 1.588 122.819 121.223 0.013 0.000 2.056 3 L HA -0.133 4.204 4.340 -0.005 0.000 0.207 3 L C 1.939 178.823 176.870 0.023 0.000 1.078 3 L CA 1.779 56.628 54.840 0.015 0.000 0.749 3 L CB -0.371 41.693 42.059 0.009 0.000 0.901 3 L HN 0.000 nan 8.230 nan 0.000 0.433 4 E N -0.687 119.526 120.200 0.023 0.000 2.077 4 E HA -0.208 4.139 4.350 -0.005 0.000 0.193 4 E C 1.972 178.594 176.600 0.037 0.000 0.989 4 E CA 1.052 57.469 56.400 0.029 0.000 0.800 4 E CB -0.052 29.662 29.700 0.023 0.000 0.746 4 E HN 0.312 nan 8.360 nan 0.000 0.452 5 K N 0.461 120.882 120.400 0.034 0.000 2.147 5 K HA -0.077 4.240 4.320 -0.005 0.000 0.205 5 K C 2.002 178.635 176.600 0.055 0.000 1.049 5 K CA 1.076 57.388 56.287 0.042 0.000 0.936 5 K CB -0.369 32.152 32.500 0.034 0.000 0.722 5 K HN 0.114 nan 8.250 nan 0.000 0.446 6 A N 1.046 123.896 122.820 0.050 0.000 1.898 6 A HA -0.097 4.220 4.320 -0.005 0.000 0.216 6 A C 2.524 180.158 177.584 0.082 0.000 1.181 6 A CA 1.382 53.455 52.037 0.060 0.000 0.620 6 A CB -0.652 18.372 19.000 0.040 0.000 0.819 6 A HN 0.037 nan 8.150 nan 0.000 0.442 7 V N 0.246 120.205 119.914 0.074 0.000 2.255 7 V HA -0.279 3.838 4.120 -0.005 0.000 0.247 7 V C 2.777 178.943 176.094 0.121 0.000 1.051 7 V CA 2.231 64.588 62.300 0.096 0.000 1.018 7 V CB -0.969 30.898 31.823 0.072 0.000 0.641 7 V HN 0.622 nan 8.190 nan 0.000 0.445 8 V N -0.155 119.816 119.914 0.095 0.000 2.515 8 V HA -0.128 3.989 4.120 -0.005 0.000 0.250 8 V C 2.403 178.575 176.094 0.130 0.000 1.058 8 V CA 2.084 64.443 62.300 0.097 0.000 1.064 8 V CB -0.914 30.950 31.823 0.068 0.000 0.675 8 V HN 0.405 nan 8.190 nan 0.000 0.461 9 A N 0.532 123.431 122.820 0.131 0.000 1.933 9 A HA -0.013 4.303 4.320 -0.005 0.000 0.218 9 A C 2.214 179.933 177.584 0.225 0.000 1.175 9 A CA 2.042 54.171 52.037 0.154 0.000 0.628 9 A CB -0.656 18.421 19.000 0.128 0.000 0.814 9 A HN 0.626 nan 8.150 nan 0.000 0.444 10 L N -0.693 120.686 121.223 0.259 0.000 2.046 10 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 10 L C 2.449 179.634 176.870 0.525 0.000 1.077 10 L CA 1.313 56.401 54.840 0.413 0.000 0.747 10 L CB -0.536 41.746 42.059 0.372 0.000 0.896 10 L HN 0.365 nan 8.230 nan 0.000 0.432 11 I N -0.327 120.466 120.570 0.373 0.000 2.252 11 I HA -0.277 3.890 4.170 -0.005 0.000 0.245 11 I C 2.273 178.559 176.117 0.282 0.000 1.102 11 I CA 1.258 62.706 61.300 0.248 0.000 1.385 11 I CB -0.337 37.706 38.000 0.072 0.000 1.064 11 I HN 0.261 nan 8.210 nan 0.000 0.414 12 D N 0.577 121.117 120.400 0.233 0.000 2.097 12 D HA -0.175 4.462 4.640 -0.005 0.000 0.195 12 D C 2.235 178.666 176.300 0.219 0.000 0.989 12 D CA 1.141 55.261 54.000 0.199 0.000 0.827 12 D CB -0.108 40.781 40.800 0.147 0.000 0.966 12 D HN 0.090 nan 8.370 nan 0.000 0.456 13 V N -0.174 119.891 119.914 0.251 0.000 2.343 13 V HA -0.169 3.948 4.120 -0.005 0.000 0.247 13 V C 2.199 178.418 176.094 0.208 0.000 1.051 13 V CA 1.787 64.248 62.300 0.267 0.000 1.036 13 V CB -0.637 31.366 31.823 0.300 0.000 0.654 13 V HN 0.258 nan 8.190 nan 0.000 0.451 14 F N 0.852 120.770 119.950 -0.052 0.000 2.126 14 F HA -0.225 4.297 4.527 -0.008 0.000 0.299 14 F C 2.191 177.884 175.800 -0.177 0.000 1.096 14 F CA 2.539 60.332 58.000 -0.345 0.000 1.255 14 F CB -0.423 38.363 39.000 -0.358 0.000 0.997 14 F HN 0.376 nan 8.300 nan 0.000 0.479 15 H N -1.086 118.054 119.070 0.117 0.000 2.470 15 H HA -0.083 4.474 4.556 0.000 0.000 0.289 15 H C 2.098 177.370 175.328 -0.093 0.000 1.033 15 H CA 0.884 56.929 56.048 -0.005 0.000 1.331 15 H CB 0.091 29.906 29.762 0.088 0.000 1.414 15 H HN 0.195 nan 8.280 nan 0.000 0.545 16 Q N -0.291 119.536 119.800 0.046 0.000 2.181 16 Q HA -0.165 4.171 4.340 -0.005 0.000 0.205 16 Q C 1.283 177.087 176.000 -0.327 0.000 0.980 16 Q CA 1.489 57.224 55.803 -0.113 0.000 0.862 16 Q CB -0.223 28.457 28.738 -0.097 0.000 0.905 16 Q HN 0.636 nan 8.270 nan 0.000 0.429 17 Y N -0.113 120.078 120.300 -0.181 0.000 2.396 17 Y HA -0.030 4.517 4.550 -0.005 0.000 0.292 17 Y C 2.607 178.331 175.900 -0.294 0.000 1.128 17 Y CA 0.949 58.919 58.100 -0.216 0.000 1.194 17 Y CB -0.171 38.158 38.460 -0.217 0.000 1.124 17 Y HN 0.161 nan 8.280 nan 0.000 0.543 18 S N -0.797 114.684 115.700 -0.365 0.000 2.423 18 S HA -0.068 4.399 4.470 -0.005 0.000 0.231 18 S C 2.107 176.595 174.600 -0.187 0.000 1.014 18 S CA 1.045 58.992 58.200 -0.421 0.000 0.965 18 S CB -0.884 61.805 63.200 -0.852 0.000 0.785 18 S HN 0.378 nan 8.310 nan 0.000 0.495 19 G N 0.882 109.609 108.800 -0.122 0.000 2.920 19 G HA2 0.094 4.051 3.960 -0.005 0.000 0.208 19 G HA3 0.094 4.051 3.960 -0.005 0.000 0.208 19 G C 1.481 176.319 174.900 -0.104 0.000 1.159 19 G CA -0.252 44.795 45.100 -0.089 0.000 0.784 19 G HN 0.487 nan 8.290 nan 0.000 0.535 20 R N 0.144 120.574 120.500 -0.117 0.000 2.062 20 R HA 0.068 4.405 4.340 -0.005 0.000 0.231 20 R C 0.286 176.541 176.300 -0.075 0.000 1.136 20 R CA 1.116 57.154 56.100 -0.103 0.000 0.948 20 R CB -0.003 30.235 30.300 -0.105 0.000 0.845 20 R HN 0.432 nan 8.270 nan 0.000 0.430 21 E N -1.665 118.495 120.200 -0.066 0.000 2.393 21 E HA 0.445 4.792 4.350 -0.005 0.000 0.273 21 E C -0.181 176.392 176.600 -0.046 0.000 0.918 21 E CA -0.468 55.904 56.400 -0.048 0.000 0.773 21 E CB 1.973 31.652 29.700 -0.035 0.000 1.275 21 E HN 0.216 nan 8.360 nan 0.000 0.451 22 G N 2.100 110.880 108.800 -0.035 0.000 2.596 22 G HA2 -0.316 3.640 3.960 -0.005 0.000 0.295 22 G HA3 -0.316 3.640 3.960 -0.005 0.000 0.295 22 G C -0.267 174.615 174.900 -0.031 0.000 1.240 22 G CA 0.276 45.362 45.100 -0.024 0.000 0.985 22 G HN 0.723 nan 8.290 nan 0.000 0.555 23 D N 1.208 121.602 120.400 -0.010 0.000 2.472 23 D HA 0.134 4.770 4.640 -0.005 0.000 0.248 23 D C 1.577 177.840 176.300 -0.063 0.000 1.174 23 D CA -0.031 53.968 54.000 -0.001 0.000 0.883 23 D CB 0.647 41.487 40.800 0.065 0.000 1.149 23 D HN 0.323 nan 8.370 nan 0.000 0.488 24 K N 2.843 123.125 120.400 -0.197 0.000 2.486 24 K HA -0.075 4.242 4.320 -0.005 0.000 0.194 24 K C 0.867 177.350 176.600 -0.195 0.000 1.033 24 K CA 0.609 56.739 56.287 -0.261 0.000 1.004 24 K CB 0.097 32.389 32.500 -0.346 0.000 0.798 24 K HN 0.586 nan 8.250 nan 0.000 0.495 25 H N -0.271 118.898 119.070 0.164 0.000 2.652 25 H HA 0.266 4.817 4.556 -0.008 0.000 0.274 25 H C -0.067 175.450 175.328 0.315 0.000 1.021 25 H CA 0.034 56.262 56.048 0.301 0.000 1.187 25 H CB 0.967 30.880 29.762 0.253 0.000 1.505 25 H HN -0.015 nan 8.280 nan 0.000 0.530 26 K N 1.020 121.551 120.400 0.218 0.000 2.477 26 K HA 0.458 4.775 4.320 -0.005 0.000 0.255 26 K C -0.809 175.774 176.600 -0.028 0.000 0.952 26 K CA -0.779 55.621 56.287 0.188 0.000 0.826 26 K CB 2.949 35.555 32.500 0.177 0.000 1.331 26 K HN -0.103 nan 8.250 nan 0.000 0.437 27 L N 3.414 124.612 121.223 -0.041 0.000 2.260 27 L HA 0.288 4.625 4.340 -0.005 0.000 0.289 27 L C 0.473 177.332 176.870 -0.017 0.000 1.057 27 L CA -0.531 54.254 54.840 -0.091 0.000 0.811 27 L CB 0.464 42.463 42.059 -0.100 0.000 1.184 27 L HN 0.559 nan 8.230 nan 0.000 0.429 28 K N 2.864 123.251 120.400 -0.022 0.000 2.118 28 K HA 0.285 4.602 4.320 -0.005 0.000 0.240 28 K C 0.448 177.040 176.600 -0.013 0.000 1.035 28 K CA -0.721 55.561 56.287 -0.009 0.000 0.899 28 K CB 1.127 33.623 32.500 -0.007 0.000 1.085 28 K HN 0.333 nan 8.250 nan 0.000 0.498 29 K N 0.360 120.753 120.400 -0.012 0.000 2.059 29 K HA -0.219 4.097 4.320 -0.005 0.000 0.212 29 K C 2.306 178.900 176.600 -0.010 0.000 1.050 29 K CA 2.485 58.763 56.287 -0.016 0.000 0.927 29 K CB -0.351 32.141 32.500 -0.014 0.000 0.714 29 K HN 0.788 nan 8.250 nan 0.000 0.447 30 S N 0.935 116.634 115.700 -0.002 0.000 2.382 30 S HA -0.168 4.299 4.470 -0.005 0.000 0.228 30 S C 1.816 176.432 174.600 0.027 0.000 1.027 30 S CA 1.170 59.376 58.200 0.010 0.000 0.991 30 S CB -0.228 62.977 63.200 0.009 0.000 0.823 30 S HN 0.319 nan 8.310 nan 0.000 0.469 31 E N 0.830 121.044 120.200 0.023 0.000 2.072 31 E HA 0.001 4.347 4.350 -0.005 0.000 0.190 31 E C 2.040 178.659 176.600 0.032 0.000 0.982 31 E CA 0.965 57.403 56.400 0.063 0.000 0.803 31 E CB -0.292 29.416 29.700 0.014 0.000 0.755 31 E HN 0.404 nan 8.360 nan 0.000 0.453 32 L N 1.933 123.143 121.223 -0.021 0.000 2.046 32 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 32 L C 2.221 179.062 176.870 -0.049 0.000 1.077 32 L CA 1.877 56.686 54.840 -0.051 0.000 0.747 32 L CB -0.319 41.702 42.059 -0.064 0.000 0.896 32 L HN -0.079 nan 8.230 nan 0.000 0.432 33 K N -0.779 119.607 120.400 -0.024 0.000 2.032 33 K HA -0.206 4.111 4.320 -0.005 0.000 0.209 33 K C 1.900 178.496 176.600 -0.006 0.000 1.048 33 K CA 1.735 58.016 56.287 -0.010 0.000 0.927 33 K CB -0.103 32.397 32.500 0.001 0.000 0.712 33 K HN 0.380 nan 8.250 nan 0.000 0.441 34 E N 0.996 121.208 120.200 0.021 0.000 2.106 34 E HA -0.196 4.151 4.350 -0.005 0.000 0.192 34 E C 2.119 178.653 176.600 -0.110 0.000 0.984 34 E CA 0.773 57.215 56.400 0.069 0.000 0.806 34 E CB -0.298 29.546 29.700 0.241 0.000 0.750 34 E HN 0.389 nan 8.360 nan 0.000 0.458 35 L N 0.793 121.751 121.223 -0.441 0.000 2.012 35 L HA -0.182 4.154 4.340 -0.005 0.000 0.210 35 L C 2.396 179.117 176.870 -0.247 0.000 1.073 35 L CA 1.224 55.566 54.840 -0.829 0.000 0.748 35 L CB -0.190 41.450 42.059 -0.699 0.000 0.891 35 L HN 0.044 nan 8.230 nan 0.000 0.431 36 I N -0.028 120.508 120.570 -0.057 0.000 2.179 36 I HA -0.346 3.821 4.170 -0.005 0.000 0.242 36 I C 2.094 178.230 176.117 0.032 0.000 1.088 36 I CA 2.046 63.386 61.300 0.066 0.000 1.357 36 I CB -0.512 37.555 38.000 0.112 0.000 1.051 36 I HN 0.399 nan 8.210 nan 0.000 0.409 37 N N 0.591 119.296 118.700 0.009 0.000 2.188 37 N HA -0.148 4.589 4.740 -0.005 0.000 0.184 37 N C 1.445 176.964 175.510 0.015 0.000 1.018 37 N CA 0.999 54.056 53.050 0.012 0.000 0.858 37 N CB -0.034 38.463 38.487 0.017 0.000 0.989 37 N HN 0.357 nan 8.380 nan 0.000 0.426 38 N N 0.424 119.138 118.700 0.024 0.000 2.368 38 N HA -0.019 4.718 4.740 -0.005 0.000 0.176 38 N C 0.860 176.411 175.510 0.068 0.000 1.021 38 N CA 0.843 53.932 53.050 0.066 0.000 0.888 38 N CB 0.220 38.801 38.487 0.158 0.000 0.995 38 N HN 0.246 nan 8.380 nan 0.000 0.437 39 E N -0.141 120.082 120.200 0.039 0.000 2.490 39 E HA 0.242 4.589 4.350 -0.005 0.000 0.209 39 E C 0.619 177.283 176.600 0.108 0.000 0.971 39 E CA 0.086 56.533 56.400 0.079 0.000 0.988 39 E CB 0.922 30.657 29.700 0.059 0.000 1.029 39 E HN 0.252 nan 8.360 nan 0.000 0.496 40 L N 1.486 122.765 121.223 0.093 0.000 3.289 40 L HA 0.157 4.494 4.340 -0.005 0.000 0.291 40 L C 1.536 178.445 176.870 0.065 0.000 1.279 40 L CA 0.034 54.957 54.840 0.138 0.000 1.025 40 L CB 0.448 42.606 42.059 0.165 0.000 1.413 40 L HN -0.056 nan 8.230 nan 0.000 0.593 41 S N -2.118 113.569 115.700 -0.022 0.000 2.474 41 S HA -0.164 4.303 4.470 -0.005 0.000 0.235 41 S C 1.431 175.833 174.600 -0.330 0.000 0.997 41 S CA 0.971 59.072 58.200 -0.166 0.000 0.949 41 S CB -0.337 62.726 63.200 -0.229 0.000 0.766 41 S HN 0.554 nan 8.310 nan 0.000 0.517 42 H N -0.824 118.119 119.070 -0.213 0.000 2.551 42 H HA 0.362 4.915 4.556 -0.005 0.000 0.266 42 H C 0.692 175.777 175.328 -0.404 0.000 0.964 42 H CA 0.820 56.653 56.048 -0.359 0.000 1.180 42 H CB 0.004 29.455 29.762 -0.519 0.000 1.408 42 H HN 0.462 nan 8.280 nan 0.000 0.563 43 F N -0.627 119.343 119.950 0.033 0.000 2.637 43 F HA 0.323 4.847 4.527 -0.006 0.000 0.284 43 F C 0.306 176.083 175.800 -0.038 0.000 1.105 43 F CA -0.015 57.970 58.000 -0.025 0.000 1.356 43 F CB 0.665 39.639 39.000 -0.044 0.000 1.096 43 F HN -0.106 nan 8.300 nan 0.000 0.616 44 L N 0.319 121.632 121.223 0.150 0.000 2.381 44 L HA 0.361 4.698 4.340 -0.005 0.000 0.268 44 L C -0.194 176.702 176.870 0.044 0.000 0.997 44 L CA -0.946 53.953 54.840 0.098 0.000 0.818 44 L CB 2.209 44.345 42.059 0.128 0.000 1.310 44 L HN -0.128 nan 8.230 nan 0.000 0.416 45 E N 1.896 122.117 120.200 0.035 0.000 2.414 45 E HA -0.010 4.337 4.350 -0.005 0.000 0.263 45 E C -0.294 176.314 176.600 0.014 0.000 1.000 45 E CA 0.026 56.434 56.400 0.013 0.000 0.914 45 E CB 0.913 30.621 29.700 0.014 0.000 0.948 45 E HN 0.423 nan 8.360 nan 0.000 0.444 46 E N 2.916 123.114 120.200 -0.003 0.000 2.452 46 E HA -0.044 4.303 4.350 -0.005 0.000 0.261 46 E C -0.606 175.999 176.600 0.008 0.000 0.987 46 E CA -0.076 56.324 56.400 -0.001 0.000 0.926 46 E CB 0.493 30.186 29.700 -0.012 0.000 0.934 46 E HN 0.354 nan 8.360 nan 0.000 0.452 47 I N 5.347 125.925 120.570 0.012 0.000 2.352 47 I HA 0.082 4.249 4.170 -0.005 0.000 0.290 47 I C 0.838 176.958 176.117 0.007 0.000 1.036 47 I CA 0.154 61.460 61.300 0.011 0.000 1.336 47 I CB 0.809 38.816 38.000 0.011 0.000 1.407 47 I HN 0.559 nan 8.210 nan 0.000 0.497 48 K N 4.639 125.042 120.400 0.005 0.000 2.517 48 K HA 0.256 4.573 4.320 -0.005 0.000 0.210 48 K C -0.363 176.238 176.600 0.002 0.000 1.166 48 K CA -0.124 56.165 56.287 0.003 0.000 1.030 48 K CB 0.965 33.466 32.500 0.002 0.000 0.974 48 K HN 0.471 nan 8.250 nan 0.000 0.585 49 E N 0.909 121.110 120.200 0.002 0.000 2.248 49 E HA 0.073 4.420 4.350 -0.005 0.000 0.267 49 E C 0.024 176.624 176.600 -0.000 0.000 0.877 49 E CA -0.302 56.098 56.400 0.001 0.000 0.759 49 E CB 2.179 31.880 29.700 0.001 0.000 1.182 49 E HN -0.106 nan 8.360 nan 0.000 0.418 50 Q N 2.001 121.800 119.800 -0.001 0.000 2.152 50 Q HA -0.232 4.105 4.340 -0.005 0.000 0.206 50 Q C 1.673 177.670 176.000 -0.004 0.000 0.985 50 Q CA 2.095 57.896 55.803 -0.003 0.000 0.863 50 Q CB 0.055 28.791 28.738 -0.002 0.000 0.904 50 Q HN 0.679 nan 8.270 nan 0.000 0.422 51 E N -1.305 118.893 120.200 -0.003 0.000 2.110 51 E HA -0.155 4.192 4.350 -0.005 0.000 0.193 51 E C 1.635 178.232 176.600 -0.005 0.000 0.988 51 E CA 1.405 57.803 56.400 -0.003 0.000 0.804 51 E CB 0.115 29.814 29.700 -0.001 0.000 0.745 51 E HN 0.304 nan 8.360 nan 0.000 0.458 52 V N 0.313 120.225 119.914 -0.003 0.000 2.407 52 V HA -0.180 3.936 4.120 -0.005 0.000 0.245 52 V C 2.404 178.491 176.094 -0.011 0.000 1.041 52 V CA 1.096 63.394 62.300 -0.004 0.000 1.040 52 V CB -0.029 31.796 31.823 0.002 0.000 0.671 52 V HN 0.185 nan 8.190 nan 0.000 0.455 53 V N 0.509 120.416 119.914 -0.012 0.000 2.287 53 V HA -0.293 3.824 4.120 -0.005 0.000 0.248 53 V C 2.299 178.377 176.094 -0.028 0.000 1.053 53 V CA 2.340 64.627 62.300 -0.021 0.000 1.027 53 V CB -0.718 31.096 31.823 -0.014 0.000 0.646 53 V HN 0.549 nan 8.190 nan 0.000 0.447 54 D N -0.314 120.074 120.400 -0.019 0.000 2.144 54 D HA -0.152 4.485 4.640 -0.005 0.000 0.200 54 D C 2.181 178.467 176.300 -0.024 0.000 0.978 54 D CA 1.253 55.242 54.000 -0.019 0.000 0.833 54 D CB -0.212 40.581 40.800 -0.012 0.000 0.961 54 D HN 0.311 nan 8.370 nan 0.000 0.470 55 K N 0.885 121.272 120.400 -0.021 0.000 2.062 55 K HA -0.038 4.279 4.320 -0.005 0.000 0.205 55 K C 1.876 178.455 176.600 -0.035 0.000 1.051 55 K CA 0.663 56.938 56.287 -0.020 0.000 0.941 55 K CB -0.504 31.990 32.500 -0.011 0.000 0.719 55 K HN -0.049 nan 8.250 nan 0.000 0.440 56 V N 0.973 120.858 119.914 -0.048 0.000 2.295 56 V HA -0.254 3.863 4.120 -0.005 0.000 0.246 56 V C 2.423 178.443 176.094 -0.124 0.000 1.049 56 V CA 2.105 64.350 62.300 -0.093 0.000 1.024 56 V CB -0.529 31.227 31.823 -0.111 0.000 0.648 56 V HN 0.411 nan 8.190 nan 0.000 0.447 57 M N 0.390 119.933 119.600 -0.095 0.000 2.117 57 M HA -0.189 4.288 4.480 -0.005 0.000 0.262 57 M C 2.124 178.390 176.300 -0.058 0.000 1.065 57 M CA 2.095 57.346 55.300 -0.082 0.000 1.114 57 M CB -0.722 31.847 32.600 -0.053 0.000 1.361 57 M HN 0.465 nan 8.290 nan 0.000 0.408 58 E N -1.390 118.785 120.200 -0.042 0.000 2.110 58 E HA -0.194 4.152 4.350 -0.005 0.000 0.193 58 E C 1.475 178.058 176.600 -0.029 0.000 0.988 58 E CA 1.842 58.225 56.400 -0.027 0.000 0.804 58 E CB -0.131 29.558 29.700 -0.019 0.000 0.745 58 E HN 0.573 nan 8.360 nan 0.000 0.458 59 T N 1.357 115.887 114.554 -0.039 0.000 2.777 59 T HA -0.061 4.286 4.350 -0.005 0.000 0.266 59 T C 1.842 176.518 174.700 -0.040 0.000 1.040 59 T CA 1.013 63.094 62.100 -0.033 0.000 1.141 59 T CB -0.046 68.805 68.868 -0.030 0.000 0.868 59 T HN 0.180 nan 8.240 nan 0.000 0.444 60 L N 0.529 121.706 121.223 -0.076 0.000 2.341 60 L HA 0.147 4.484 4.340 -0.005 0.000 0.214 60 L C 0.943 177.792 176.870 -0.034 0.000 1.115 60 L CA 0.380 55.174 54.840 -0.076 0.000 0.820 60 L CB -0.172 41.781 42.059 -0.177 0.000 0.944 60 L HN 0.121 nan 8.230 nan 0.000 0.452 61 D N -0.230 120.154 120.400 -0.028 0.000 2.508 61 D HA 0.043 4.680 4.640 -0.005 0.000 0.224 61 D C 1.120 177.419 176.300 -0.001 0.000 1.171 61 D CA 0.149 54.145 54.000 -0.007 0.000 1.006 61 D CB 0.787 41.583 40.800 -0.006 0.000 1.073 61 D HN -0.125 nan 8.370 nan 0.000 0.513 62 S N 1.837 117.539 115.700 0.003 0.000 2.423 62 S HA -0.140 4.327 4.470 -0.005 0.000 0.231 62 S C 1.090 175.695 174.600 0.007 0.000 1.014 62 S CA 1.023 59.225 58.200 0.003 0.000 0.965 62 S CB 0.027 63.228 63.200 0.002 0.000 0.785 62 S HN 0.679 nan 8.310 nan 0.000 0.495 63 D N -0.605 119.803 120.400 0.013 0.000 2.369 63 D HA 0.274 4.911 4.640 -0.005 0.000 0.211 63 D C 1.152 177.461 176.300 0.015 0.000 1.077 63 D CA 0.574 54.584 54.000 0.016 0.000 0.842 63 D CB -0.526 40.287 40.800 0.022 0.000 0.947 63 D HN 0.256 nan 8.370 nan 0.000 0.509 64 G N 1.844 110.652 108.800 0.013 0.000 2.155 64 G HA2 -0.348 3.609 3.960 -0.005 0.000 0.257 64 G HA3 -0.348 3.609 3.960 -0.005 0.000 0.257 64 G C 0.645 175.554 174.900 0.014 0.000 0.983 64 G CA 0.616 45.722 45.100 0.011 0.000 0.676 64 G HN 0.558 nan 8.290 nan 0.000 0.528 65 D N -0.129 120.283 120.400 0.020 0.000 2.349 65 D HA 0.336 4.973 4.640 -0.005 0.000 0.224 65 D C 1.842 178.155 176.300 0.022 0.000 1.029 65 D CA 0.694 54.708 54.000 0.024 0.000 0.879 65 D CB -0.701 40.119 40.800 0.033 0.000 0.906 65 D HN 1.588 nan 8.370 nan 0.000 0.528 66 G N -0.399 108.411 108.800 0.017 0.000 2.179 66 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.260 66 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.260 66 G C -0.012 174.897 174.900 0.015 0.000 0.977 66 G CA 0.322 45.428 45.100 0.011 0.000 0.641 66 G HN 0.497 nan 8.290 nan 0.000 0.533 67 E N -1.327 118.890 120.200 0.028 0.000 2.392 67 E HA 0.525 4.872 4.350 -0.005 0.000 0.269 67 E C -0.793 175.844 176.600 0.061 0.000 0.924 67 E CA -0.654 55.771 56.400 0.041 0.000 0.784 67 E CB 2.191 31.924 29.700 0.055 0.000 1.292 67 E HN 0.279 nan 8.360 nan 0.000 0.447 68 C N 2.743 122.095 119.300 0.087 0.000 2.251 68 C HA 0.317 4.774 4.460 -0.005 0.000 0.323 68 C C -0.252 174.898 174.990 0.266 0.000 1.241 68 C CA -0.496 58.607 59.018 0.140 0.000 1.601 68 C CB -1.325 26.494 27.740 0.131 0.000 2.251 68 C HN 0.719 nan 8.230 nan 0.000 0.488 69 D N 3.022 123.559 120.400 0.228 0.000 2.478 69 D HA 0.130 4.767 4.640 -0.005 0.000 0.269 69 D C 0.751 177.131 176.300 0.134 0.000 1.232 69 D CA -0.787 53.380 54.000 0.278 0.000 1.059 69 D CB 0.131 41.038 40.800 0.178 0.000 1.104 69 D HN 0.391 nan 8.370 nan 0.000 0.566 70 F N -0.169 119.636 119.950 -0.241 0.000 2.186 70 F HA -0.131 4.396 4.527 0.001 0.000 0.299 70 F C 2.235 177.915 175.800 -0.200 0.000 1.090 70 F CA 1.489 59.084 58.000 -0.674 0.000 1.307 70 F CB -0.109 38.450 39.000 -0.735 0.000 1.019 70 F HN 0.213 nan 8.300 nan 0.000 0.489 71 Q N 0.220 119.946 119.800 -0.124 0.000 2.084 71 Q HA -0.211 4.126 4.340 -0.005 0.000 0.202 71 Q C 2.120 178.041 176.000 -0.131 0.000 0.978 71 Q CA 1.905 57.633 55.803 -0.125 0.000 0.844 71 Q CB -0.390 28.339 28.738 -0.015 0.000 0.898 71 Q HN 0.589 nan 8.270 nan 0.000 0.426 72 E N -0.066 120.106 120.200 -0.047 0.000 2.106 72 E HA -0.146 4.201 4.350 -0.005 0.000 0.192 72 E C 1.697 178.314 176.600 0.029 0.000 0.984 72 E CA 0.626 57.026 56.400 -0.000 0.000 0.806 72 E CB -0.169 29.558 29.700 0.045 0.000 0.750 72 E HN 0.207 nan 8.360 nan 0.000 0.458 73 F N 1.276 121.147 119.950 -0.131 0.000 2.102 73 F HA -0.228 4.296 4.527 -0.005 0.000 0.298 73 F C 2.081 177.779 175.800 -0.170 0.000 1.105 73 F CA 1.249 59.209 58.000 -0.067 0.000 1.239 73 F CB -0.027 38.944 39.000 -0.048 0.000 0.991 73 F HN -0.046 nan 8.300 nan 0.000 0.474 74 M N 0.605 119.900 119.600 -0.508 0.000 2.149 74 M HA -0.173 4.304 4.480 -0.005 0.000 0.261 74 M C 2.516 178.625 176.300 -0.319 0.000 1.064 74 M CA 1.644 56.636 55.300 -0.512 0.000 1.102 74 M CB -2.057 30.276 32.600 -0.444 0.000 1.369 74 M HN 0.346 nan 8.290 nan 0.000 0.408 75 A N -0.515 122.189 122.820 -0.192 0.000 1.933 75 A HA -0.193 4.124 4.320 -0.005 0.000 0.218 75 A C 2.071 179.620 177.584 -0.058 0.000 1.175 75 A CA 1.271 53.246 52.037 -0.105 0.000 0.628 75 A CB -0.969 18.000 19.000 -0.051 0.000 0.814 75 A HN 0.427 nan 8.150 nan 0.000 0.444 76 F N 0.842 120.642 119.950 -0.250 0.000 2.146 76 F HA -0.116 4.408 4.527 -0.006 0.000 0.298 76 F C 2.230 177.843 175.800 -0.311 0.000 1.096 76 F CA 1.626 59.484 58.000 -0.237 0.000 1.275 76 F CB -0.579 38.294 39.000 -0.211 0.000 1.008 76 F HN 0.024 nan 8.300 nan 0.000 0.480 77 V N 0.678 120.260 119.914 -0.553 0.000 2.343 77 V HA -0.299 3.818 4.120 -0.005 0.000 0.247 77 V C 2.801 178.650 176.094 -0.409 0.000 1.051 77 V CA 1.786 63.716 62.300 -0.618 0.000 1.036 77 V CB -1.683 29.767 31.823 -0.621 0.000 0.654 77 V HN 0.466 nan 8.190 nan 0.000 0.451 78 A N -0.491 122.152 122.820 -0.295 0.000 1.902 78 A HA -0.254 4.063 4.320 -0.005 0.000 0.217 78 A C 2.239 179.711 177.584 -0.188 0.000 1.181 78 A CA 2.278 54.191 52.037 -0.207 0.000 0.623 78 A CB -0.488 18.421 19.000 -0.152 0.000 0.818 78 A HN 0.512 nan 8.150 nan 0.000 0.443 79 M N -0.758 118.737 119.600 -0.176 0.000 2.080 79 M HA -0.130 4.347 4.480 -0.005 0.000 0.260 79 M C 2.102 178.283 176.300 -0.198 0.000 1.068 79 M CA 1.720 56.940 55.300 -0.132 0.000 1.109 79 M CB -0.568 32.002 32.600 -0.051 0.000 1.342 79 M HN 0.396 nan 8.290 nan 0.000 0.405 80 I N -0.083 120.281 120.570 -0.343 0.000 2.202 80 I HA -0.261 3.906 4.170 -0.005 0.000 0.242 80 I C 2.754 178.641 176.117 -0.383 0.000 1.091 80 I CA 1.811 62.863 61.300 -0.414 0.000 1.368 80 I CB -0.784 36.854 38.000 -0.603 0.000 1.058 80 I HN 0.456 nan 8.210 nan 0.000 0.410 81 T N -1.809 112.543 114.554 -0.338 0.000 2.746 81 T HA -0.193 4.154 4.350 -0.005 0.000 0.267 81 T C 1.957 176.579 174.700 -0.130 0.000 1.039 81 T CA 1.813 63.761 62.100 -0.255 0.000 1.142 81 T CB -1.165 67.578 68.868 -0.208 0.000 0.866 81 T HN 0.493 nan 8.240 nan 0.000 0.444 82 T N 0.590 115.077 114.554 -0.111 0.000 2.821 82 T HA 0.168 4.515 4.350 -0.005 0.000 0.267 82 T C 2.338 177.060 174.700 0.036 0.000 1.046 82 T CA 1.075 63.160 62.100 -0.024 0.000 1.139 82 T CB -0.902 67.940 68.868 -0.043 0.000 0.871 82 T HN 0.532 nan 8.240 nan 0.000 0.454 83 A N 0.418 123.219 122.820 -0.030 0.000 1.902 83 A HA -0.045 4.272 4.320 -0.005 0.000 0.217 83 A C 2.828 180.438 177.584 0.043 0.000 1.181 83 A CA 1.492 53.527 52.037 -0.004 0.000 0.623 83 A CB -1.553 17.413 19.000 -0.057 0.000 0.818 83 A HN 0.697 nan 8.150 nan 0.000 0.443 84 C N -1.187 118.102 119.300 -0.019 0.000 2.446 84 C HA -0.103 4.354 4.460 -0.005 0.000 0.277 84 C C 2.636 177.814 174.990 0.313 0.000 1.275 84 C CA 1.293 60.370 59.018 0.099 0.000 1.727 84 C CB -1.356 26.326 27.740 -0.096 0.000 2.010 84 C HN 0.758 nan 8.230 nan 0.000 0.486 85 H N 0.280 119.420 119.070 0.117 0.000 2.319 85 H HA -0.174 4.379 4.556 -0.005 0.000 0.299 85 H C 2.185 177.606 175.328 0.156 0.000 1.092 85 H CA 2.328 58.456 56.048 0.133 0.000 1.302 85 H CB -0.418 29.368 29.762 0.041 0.000 1.373 85 H HN 0.637 nan 8.280 nan 0.000 0.497 86 E N -0.477 119.793 120.200 0.116 0.000 2.153 86 E HA -0.172 4.175 4.350 -0.005 0.000 0.194 86 E C 2.115 178.725 176.600 0.016 0.000 0.988 86 E CA 0.864 57.282 56.400 0.031 0.000 0.811 86 E CB -0.243 29.505 29.700 0.079 0.000 0.746 86 E HN 0.419 nan 8.360 nan 0.000 0.466 87 F N -0.241 119.659 119.950 -0.084 0.000 2.186 87 F HA -0.007 4.517 4.527 -0.005 0.000 0.299 87 F C 0.395 175.980 175.800 -0.358 0.000 1.090 87 F CA 0.811 58.674 58.000 -0.228 0.000 1.307 87 F CB 0.129 38.959 39.000 -0.283 0.000 1.019 87 F HN -0.119 nan 8.300 nan 0.000 0.489 88 F N 0.000 120.004 119.950 0.090 0.000 2.286 88 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 88 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 88 F CB 0.000 39.051 39.000 0.085 0.000 1.145 88 F HN 0.000 nan 8.300 nan 0.000 0.574