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 2w0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQPPSX VSESPGKTVT IScTRSGIAS NYVQWYQQRP GSSPTTVIYE DATA SEQUENCE DNQRPSGVPD RFSGSDSSNS ASLTISGLKT EDEADYYcQS YDSSHVVFGG DATA SEQUENCE GTKLTVL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.618 175.510 0.180 0.000 1.280 1 N CA 0.000 53.086 53.050 0.060 0.000 0.885 1 N CB 0.000 38.507 38.487 0.034 0.000 1.341 2 F N 0.035 119.998 119.950 0.022 0.000 2.668 2 F HA 0.717 5.280 4.527 0.061 0.000 0.309 2 F C -1.436 174.373 175.800 0.015 0.000 1.117 2 F CA -1.055 56.954 58.000 0.016 0.000 0.951 2 F CB 1.095 40.100 39.000 0.009 0.000 1.323 2 F HN -0.251 nan 8.300 nan 0.000 0.451 3 M N 2.348 122.079 119.600 0.218 0.000 2.705 3 M HA 0.621 5.159 4.480 0.097 0.000 0.311 3 M C -1.395 175.062 176.300 0.261 0.000 1.214 3 M CA -0.891 54.488 55.300 0.132 0.000 0.920 3 M CB 2.390 35.045 32.600 0.091 0.000 1.687 3 M HN 0.624 nan 8.290 nan 0.000 0.481 4 L N 1.429 122.755 121.223 0.171 0.000 2.342 4 L HA 0.454 4.852 4.340 0.097 0.000 0.276 4 L C -0.233 176.705 176.870 0.113 0.000 0.997 4 L CA -0.612 54.321 54.840 0.154 0.000 0.838 4 L CB 1.793 43.927 42.059 0.124 0.000 1.224 4 L HN 0.708 nan 8.230 nan 0.000 0.416 5 T N 0.564 115.181 114.554 0.105 0.000 2.824 5 T HA 0.613 5.021 4.350 0.097 0.000 0.280 5 T C -0.481 174.285 174.700 0.109 0.000 0.995 5 T CA -0.541 61.618 62.100 0.099 0.000 1.009 5 T CB 1.896 70.814 68.868 0.083 0.000 0.955 5 T HN 0.582 nan 8.240 nan 0.000 0.452 6 Q N 2.455 122.324 119.800 0.116 0.000 2.413 6 Q HA 0.521 4.920 4.340 0.097 0.000 0.276 6 Q C -2.545 173.519 176.000 0.107 0.000 1.099 6 Q CA -2.420 53.465 55.803 0.138 0.000 0.814 6 Q CB 2.391 31.229 28.738 0.167 0.000 1.379 6 Q HN 0.611 nan 8.270 nan 0.000 0.436 7 P HA 0.096 nan 4.420 nan 0.000 0.271 7 P C -2.339 175.001 177.300 0.067 0.000 1.216 7 P CA -1.199 61.943 63.100 0.071 0.000 0.776 7 P CB 0.805 32.540 31.700 0.057 0.000 0.881 8 P HA -0.074 nan 4.420 nan 0.000 0.219 8 P C 0.232 177.557 177.300 0.042 0.000 1.150 8 P CA 1.209 64.338 63.100 0.048 0.000 0.814 8 P CB 0.166 31.891 31.700 0.042 0.000 0.787 12 S N 3.932 119.626 115.700 -0.009 0.000 2.556 12 S HA 0.996 5.524 4.470 0.097 0.000 0.271 12 S C -1.211 173.376 174.600 -0.021 0.000 1.135 12 S CA -0.604 57.591 58.200 -0.009 0.000 0.858 12 S CB 2.499 65.699 63.200 0.000 0.000 1.114 12 S HN 1.288 nan 8.310 nan 0.000 0.468 13 E N 0.046 120.232 120.200 -0.023 0.000 2.396 13 E HA 0.563 4.971 4.350 0.097 0.000 0.280 13 E C -1.356 175.228 176.600 -0.026 0.000 1.065 13 E CA -0.376 56.005 56.400 -0.032 0.000 0.831 13 E CB 1.952 31.621 29.700 -0.051 0.000 1.272 13 E HN 0.687 nan 8.360 nan 0.000 0.443 14 S N 2.404 118.088 115.700 -0.027 0.000 2.617 14 S HA 0.520 5.048 4.470 0.097 0.000 0.269 14 S C -2.368 172.215 174.600 -0.027 0.000 1.292 14 S CA -0.946 57.241 58.200 -0.022 0.000 1.010 14 S CB 0.647 63.836 63.200 -0.020 0.000 0.944 14 S HN 0.365 nan 8.310 nan 0.000 0.536 15 P HA 0.149 nan 4.420 nan 0.000 0.265 15 P C 0.922 178.204 177.300 -0.031 0.000 1.187 15 P CA 1.055 64.141 63.100 -0.023 0.000 0.766 15 P CB 0.138 31.830 31.700 -0.013 0.000 0.820 16 G N 0.977 109.754 108.800 -0.040 0.000 2.205 16 G HA2 -0.226 3.792 3.960 0.097 0.000 0.261 16 G HA3 -0.226 3.792 3.960 0.097 0.000 0.261 16 G C 0.389 175.256 174.900 -0.055 0.000 0.980 16 G CA 0.037 45.111 45.100 -0.044 0.000 0.632 16 G HN 0.495 nan 8.290 nan 0.000 0.533 17 K N 0.272 120.636 120.400 -0.060 0.000 2.362 17 K HA 0.625 5.003 4.320 0.097 0.000 0.245 17 K C -0.004 176.540 176.600 -0.094 0.000 1.040 17 K CA -0.056 56.191 56.287 -0.067 0.000 0.961 17 K CB 0.460 32.926 32.500 -0.056 0.000 1.252 17 K HN 0.120 nan 8.250 nan 0.000 0.503 18 T N 0.513 115.009 114.554 -0.096 0.000 2.797 18 T HA 0.367 4.775 4.350 0.097 0.000 0.279 18 T C -0.857 173.768 174.700 -0.126 0.000 0.991 18 T CA -0.616 61.409 62.100 -0.124 0.000 0.979 18 T CB 1.577 70.377 68.868 -0.113 0.000 0.943 18 T HN 0.223 nan 8.240 nan 0.000 0.444 19 V N 2.985 122.800 119.914 -0.165 0.000 2.735 19 V HA 0.725 4.903 4.120 0.097 0.000 0.310 19 V C -0.728 175.246 176.094 -0.201 0.000 1.061 19 V CA -0.352 61.851 62.300 -0.162 0.000 0.913 19 V CB 2.485 34.214 31.823 -0.157 0.000 1.005 19 V HN 1.013 nan 8.190 nan 0.000 0.428 20 T N 7.139 121.594 114.554 -0.164 0.000 2.824 20 T HA 0.641 5.049 4.350 0.097 0.000 0.282 20 T C -0.601 174.005 174.700 -0.156 0.000 0.993 20 T CA -0.137 61.856 62.100 -0.179 0.000 0.967 20 T CB 1.195 69.988 68.868 -0.125 0.000 0.960 20 T HN 0.470 nan 8.240 nan 0.000 0.441 21 I N 3.042 123.484 120.570 -0.214 0.000 2.406 21 I HA 0.406 4.635 4.170 0.097 0.000 0.290 21 I C 0.513 176.637 176.117 0.012 0.000 0.999 21 I CA -0.672 60.563 61.300 -0.107 0.000 1.124 21 I CB 1.781 39.695 38.000 -0.143 0.000 1.289 21 I HN 0.667 nan 8.210 nan 0.000 0.441 22 S N 4.863 120.647 115.700 0.140 0.000 2.651 22 S HA 0.607 5.136 4.470 0.097 0.000 0.291 22 S C -0.649 174.159 174.600 0.347 0.000 1.141 22 S CA -0.681 57.657 58.200 0.230 0.000 1.027 22 S CB 1.946 65.222 63.200 0.126 0.000 1.043 22 S HN 0.746 nan 8.310 nan 0.000 0.530 23 c N 2.881 121.681 118.600 0.334 0.000 2.442 23 c HA 0.718 5.346 4.570 0.097 0.000 0.335 23 c C -0.416 173.746 174.090 0.120 0.000 1.134 23 c CA -0.112 56.334 56.329 0.196 0.000 1.344 23 c CB -0.075 42.466 42.510 0.052 0.000 1.956 23 c HN 0.966 nan 8.230 nan 0.000 0.438 24 T N 5.594 120.205 114.554 0.095 0.000 2.770 24 T HA 0.403 4.812 4.350 0.097 0.000 0.283 24 T C -0.214 174.523 174.700 0.062 0.000 0.988 24 T CA -0.250 61.891 62.100 0.069 0.000 0.957 24 T CB 0.810 69.717 68.868 0.066 0.000 0.930 24 T HN 0.782 nan 8.240 nan 0.000 0.443 25 R N 2.321 122.835 120.500 0.023 0.000 2.265 25 R HA 0.245 4.643 4.340 0.097 0.000 0.314 25 R C 1.356 177.666 176.300 0.017 0.000 1.053 25 R CA -0.229 55.872 56.100 0.003 0.000 0.931 25 R CB 0.411 30.605 30.300 -0.177 0.000 1.024 25 R HN 0.728 nan 8.270 nan 0.000 0.457 26 S N 3.074 118.831 115.700 0.095 0.000 2.607 26 S HA 0.048 4.576 4.470 0.097 0.000 0.224 26 S C 1.367 176.005 174.600 0.063 0.000 0.969 26 S CA 0.021 58.273 58.200 0.087 0.000 0.927 26 S CB -0.262 63.010 63.200 0.120 0.000 0.772 26 S HN 1.003 nan 8.310 nan 0.000 0.533 27 G N 2.399 111.156 108.800 -0.071 0.000 2.700 27 G HA2 -0.409 3.609 3.960 0.097 0.000 0.350 27 G HA3 -0.409 3.609 3.960 0.097 0.000 0.350 27 G C 0.638 175.438 174.900 -0.167 0.000 1.250 27 G CA 0.987 46.015 45.100 -0.120 0.000 0.978 27 G HN 0.808 nan 8.290 nan 0.000 0.551 28 I N 0.535 121.009 120.570 -0.160 0.000 3.616 28 I HA 0.571 4.799 4.170 0.097 0.000 0.296 28 I C 2.684 178.736 176.117 -0.109 0.000 1.226 28 I CA 1.598 62.810 61.300 -0.146 0.000 1.394 28 I CB 0.105 38.061 38.000 -0.074 0.000 1.171 28 I HN 0.661 nan 8.210 nan 0.000 0.442 29 A N -0.584 122.181 122.820 -0.091 0.000 2.235 29 A HA 0.027 4.406 4.320 0.097 0.000 0.208 29 A C 2.165 179.677 177.584 -0.120 0.000 1.172 29 A CA 1.193 53.179 52.037 -0.085 0.000 0.786 29 A CB -0.683 18.280 19.000 -0.062 0.000 0.804 29 A HN 0.393 nan 8.150 nan 0.000 0.479 30 S N 0.074 115.697 115.700 -0.128 0.000 2.428 30 S HA -0.014 4.514 4.470 0.097 0.000 0.230 30 S C 0.362 174.890 174.600 -0.119 0.000 1.014 30 S CA 0.830 58.958 58.200 -0.120 0.000 0.957 30 S CB -0.188 62.942 63.200 -0.117 0.000 0.784 30 S HN 0.782 nan 8.310 nan 0.000 0.499 31 N N -0.908 117.731 118.700 -0.101 0.000 2.277 31 N HA 0.387 5.185 4.740 0.097 0.000 0.286 31 N C -1.627 173.894 175.510 0.018 0.000 1.140 31 N CA -0.660 52.375 53.050 -0.025 0.000 0.799 31 N CB 0.894 39.462 38.487 0.136 0.000 1.596 31 N HN -0.050 nan 8.380 nan 0.000 0.473 32 Y N 0.332 120.712 120.300 0.133 0.000 2.578 32 Y HA 0.152 4.755 4.550 0.089 0.000 0.339 32 Y C 0.420 176.372 175.900 0.087 0.000 1.231 32 Y CA -0.165 58.005 58.100 0.117 0.000 1.461 32 Y CB 0.472 39.025 38.460 0.155 0.000 1.323 32 Y HN 0.131 nan 8.280 nan 0.000 0.590 33 V N 4.129 124.183 119.914 0.234 0.000 2.435 33 V HA 0.382 4.560 4.120 0.097 0.000 0.290 33 V C -0.532 175.551 176.094 -0.017 0.000 1.030 33 V CA -0.880 61.438 62.300 0.029 0.000 0.881 33 V CB 1.523 33.333 31.823 -0.022 0.000 0.983 33 V HN 0.598 nan 8.190 nan 0.000 0.445 34 Q N 2.595 122.292 119.800 -0.171 0.000 2.345 34 Q HA 0.601 4.999 4.340 0.097 0.000 0.268 34 Q C -1.492 174.284 176.000 -0.373 0.000 1.054 34 Q CA -0.230 55.462 55.803 -0.184 0.000 0.835 34 Q CB 2.326 30.954 28.738 -0.183 0.000 1.339 34 Q HN 0.695 nan 8.270 nan 0.000 0.447 35 W N 1.694 122.864 121.300 -0.218 0.000 2.702 35 W HA 0.585 5.300 4.660 0.091 0.000 0.331 35 W C -1.014 175.334 176.519 -0.285 0.000 1.049 35 W CA -0.421 56.877 57.345 -0.079 0.000 1.230 35 W CB 1.135 30.631 29.460 0.059 0.000 1.408 35 W HN 0.513 nan 8.180 nan 0.000 0.492 36 Y N 1.124 121.709 120.300 0.474 0.000 2.446 36 Y HA 0.373 4.973 4.550 0.084 0.000 0.345 36 Y C 0.100 176.175 175.900 0.293 0.000 0.984 36 Y CA -1.374 56.932 58.100 0.344 0.000 1.058 36 Y CB 1.813 40.469 38.460 0.327 0.000 1.220 36 Y HN 0.291 nan 8.280 nan 0.000 0.455 37 Q N 2.848 122.792 119.800 0.240 0.000 2.271 37 Q HA 0.329 4.727 4.340 0.097 0.000 0.258 37 Q C -1.353 174.637 176.000 -0.015 0.000 0.936 37 Q CA -0.747 54.989 55.803 -0.111 0.000 0.909 37 Q CB 1.469 30.136 28.738 -0.117 0.000 1.253 37 Q HN 0.796 nan 8.270 nan 0.000 0.440 38 Q N 4.092 123.837 119.800 -0.092 0.000 2.303 38 Q HA 0.336 4.735 4.340 0.097 0.000 0.267 38 Q C -1.214 174.755 176.000 -0.051 0.000 1.011 38 Q CA -0.515 55.290 55.803 0.003 0.000 0.740 38 Q CB 1.279 30.101 28.738 0.140 0.000 1.250 38 Q HN 0.623 nan 8.270 nan 0.000 0.458 39 R N 3.216 123.698 120.500 -0.031 0.000 2.531 39 R HA 0.367 4.765 4.340 0.097 0.000 0.273 39 R C -2.282 174.016 176.300 -0.003 0.000 1.070 39 R CA -1.765 54.325 56.100 -0.017 0.000 1.112 39 R CB 0.161 30.458 30.300 -0.004 0.000 1.049 39 R HN 0.426 nan 8.270 nan 0.000 0.508 40 P HA -0.028 nan 4.420 nan 0.000 0.264 40 P C 0.594 177.894 177.300 -0.000 0.000 1.193 40 P CA 0.783 63.885 63.100 0.003 0.000 0.763 40 P CB 0.543 32.247 31.700 0.006 0.000 0.810 41 G N 1.639 110.436 108.800 -0.005 0.000 2.205 41 G HA2 -0.223 3.795 3.960 0.097 0.000 0.261 41 G HA3 -0.223 3.795 3.960 0.097 0.000 0.261 41 G C 0.380 175.273 174.900 -0.011 0.000 0.980 41 G CA 0.225 45.320 45.100 -0.009 0.000 0.632 41 G HN 0.611 nan 8.290 nan 0.000 0.533 42 S N -0.512 115.183 115.700 -0.010 0.000 2.704 42 S HA 0.800 5.328 4.470 0.097 0.000 0.305 42 S C 0.496 175.085 174.600 -0.018 0.000 1.107 42 S CA 0.140 58.334 58.200 -0.010 0.000 0.993 42 S CB 1.741 64.940 63.200 -0.002 0.000 1.110 42 S HN 1.379 nan 8.310 nan 0.000 0.534 43 S N 1.045 116.734 115.700 -0.018 0.000 2.632 43 S HA 0.492 5.020 4.470 0.097 0.000 0.267 43 S C -2.950 171.648 174.600 -0.004 0.000 1.276 43 S CA -1.170 57.013 58.200 -0.030 0.000 0.998 43 S CB -0.261 62.922 63.200 -0.029 0.000 0.953 43 S HN 0.338 nan 8.310 nan 0.000 0.547 44 P HA 0.264 nan 4.420 nan 0.000 0.267 44 P C -0.709 176.692 177.300 0.168 0.000 1.205 44 P CA -0.019 63.119 63.100 0.063 0.000 0.765 44 P CB 0.421 32.062 31.700 -0.099 0.000 0.828 45 T N 2.623 117.310 114.554 0.221 0.000 2.779 45 T HA 0.279 4.687 4.350 0.097 0.000 0.280 45 T C -0.101 174.746 174.700 0.245 0.000 0.987 45 T CA -0.307 61.906 62.100 0.187 0.000 0.966 45 T CB 0.288 69.200 68.868 0.074 0.000 0.933 45 T HN 0.217 nan 8.240 nan 0.000 0.442 46 T N 3.035 117.703 114.554 0.191 0.000 2.867 46 T HA 0.139 4.547 4.350 0.097 0.000 0.297 46 T C 1.717 176.405 174.700 -0.019 0.000 0.989 46 T CA -0.296 61.806 62.100 0.003 0.000 1.159 46 T CB 0.506 69.374 68.868 -0.001 0.000 0.928 46 T HN 0.556 nan 8.240 nan 0.000 0.538 47 V N 1.310 121.203 119.914 -0.035 0.000 3.212 47 V HA 0.446 4.625 4.120 0.097 0.000 0.244 47 V C 0.451 176.550 176.094 0.008 0.000 1.151 47 V CA 0.343 62.588 62.300 -0.091 0.000 1.119 47 V CB 0.095 31.773 31.823 -0.242 0.000 0.838 47 V HN 0.624 nan 8.190 nan 0.000 0.470 48 I N 1.438 122.060 120.570 0.086 0.000 2.686 48 I HA 0.566 4.794 4.170 0.097 0.000 0.295 48 I C -1.023 175.158 176.117 0.107 0.000 1.114 48 I CA -0.745 60.612 61.300 0.096 0.000 1.038 48 I CB 2.072 40.195 38.000 0.205 0.000 1.238 48 I HN 0.494 nan 8.210 nan 0.000 0.420 49 Y N 1.371 121.657 120.300 -0.023 0.000 2.605 49 Y HA 0.596 5.203 4.550 0.094 0.000 0.343 49 Y C 0.117 175.953 175.900 -0.107 0.000 1.036 49 Y CA -1.232 56.827 58.100 -0.068 0.000 1.065 49 Y CB 1.134 39.544 38.460 -0.084 0.000 1.288 49 Y HN 0.688 nan 8.280 nan 0.000 0.481 50 E N 2.542 122.659 120.200 -0.137 0.000 2.252 50 E HA -0.302 4.106 4.350 0.097 0.000 0.218 50 E C -0.465 176.036 176.600 -0.165 0.000 1.253 50 E CA 0.961 57.038 56.400 -0.538 0.000 0.705 50 E CB -1.196 28.003 29.700 -0.834 0.000 1.172 50 E HN 0.869 nan 8.360 nan 0.000 0.369 51 D N -1.746 118.699 120.400 0.076 0.000 3.475 51 D HA -0.287 4.411 4.640 0.097 0.000 0.191 51 D C 0.722 177.075 176.300 0.088 0.000 1.523 51 D CA 2.315 56.407 54.000 0.153 0.000 2.228 51 D CB -1.296 39.624 40.800 0.200 0.000 1.310 51 D HN 0.784 nan 8.370 nan 0.000 0.413 52 N N -0.691 117.982 118.700 -0.044 0.000 2.193 52 N HA 0.009 4.808 4.740 0.097 0.000 0.236 52 N C -0.656 174.747 175.510 -0.179 0.000 1.347 52 N CA -0.385 52.624 53.050 -0.068 0.000 0.812 52 N CB 0.753 39.225 38.487 -0.025 0.000 1.297 52 N HN -0.016 nan 8.380 nan 0.000 0.499 53 Q N 1.591 121.156 119.800 -0.392 0.000 2.257 53 Q HA 0.323 4.721 4.340 0.097 0.000 0.255 53 Q C -0.504 175.209 176.000 -0.480 0.000 0.920 53 Q CA -0.081 55.373 55.803 -0.581 0.000 0.927 53 Q CB 2.208 30.268 28.738 -1.131 0.000 1.229 53 Q HN 0.260 nan 8.270 nan 0.000 0.433 54 R N 2.786 123.170 120.500 -0.194 0.000 2.254 54 R HA 0.388 4.786 4.340 0.097 0.000 0.318 54 R C -2.068 174.305 176.300 0.122 0.000 1.031 54 R CA -1.609 54.478 56.100 -0.022 0.000 0.905 54 R CB 0.431 30.739 30.300 0.012 0.000 1.050 54 R HN 0.347 nan 8.270 nan 0.000 0.456 55 P HA -0.050 nan 4.420 nan 0.000 0.270 55 P C -0.404 176.953 177.300 0.096 0.000 1.223 55 P CA -0.256 62.970 63.100 0.209 0.000 0.785 55 P CB 0.650 32.423 31.700 0.122 0.000 0.923 56 S N 0.701 116.446 115.700 0.074 0.000 2.537 56 S HA 0.331 4.859 4.470 0.097 0.000 0.286 56 S C 1.436 176.054 174.600 0.030 0.000 1.299 56 S CA 0.922 59.149 58.200 0.046 0.000 1.067 56 S CB -1.241 61.980 63.200 0.035 0.000 0.864 56 S HN 0.887 nan 8.310 nan 0.000 0.494 57 G N 2.821 111.637 108.800 0.028 0.000 2.199 57 G HA2 -0.227 3.791 3.960 0.097 0.000 0.254 57 G HA3 -0.227 3.791 3.960 0.097 0.000 0.254 57 G C 0.107 175.016 174.900 0.016 0.000 0.982 57 G CA 0.103 45.216 45.100 0.022 0.000 0.632 57 G HN 1.045 nan 8.290 nan 0.000 0.529 58 V N 3.999 123.919 119.914 0.009 0.000 2.432 58 V HA 0.459 4.637 4.120 0.097 0.000 0.271 58 V C -0.945 175.185 176.094 0.059 0.000 1.046 58 V CA -1.138 61.149 62.300 -0.022 0.000 0.945 58 V CB 1.320 33.090 31.823 -0.088 0.000 0.992 58 V HN 0.290 nan 8.190 nan 0.000 0.471 59 P HA 0.159 nan 4.420 nan 0.000 0.272 59 P C -0.085 177.340 177.300 0.208 0.000 1.230 59 P CA -0.297 62.904 63.100 0.169 0.000 0.788 59 P CB 0.707 32.523 31.700 0.194 0.000 0.949 60 D N 0.831 121.298 120.400 0.111 0.000 2.363 60 D HA -0.078 4.620 4.640 0.097 0.000 0.226 60 D C 1.245 177.564 176.300 0.031 0.000 1.020 60 D CA 0.436 54.479 54.000 0.071 0.000 0.892 60 D CB -0.396 40.423 40.800 0.032 0.000 0.900 60 D HN 0.280 nan 8.370 nan 0.000 0.531 61 R N -0.642 119.871 120.500 0.021 0.000 2.193 61 R HA 0.004 4.402 4.340 0.097 0.000 0.229 61 R C -0.040 176.089 176.300 -0.285 0.000 1.110 61 R CA 0.511 56.529 56.100 -0.137 0.000 0.988 61 R CB -0.216 29.965 30.300 -0.199 0.000 0.871 61 R HN 0.206 nan 8.270 nan 0.000 0.458 62 F N 0.608 120.518 119.950 -0.066 0.000 2.415 62 F HA 0.197 4.777 4.527 0.089 0.000 0.348 62 F C 0.410 176.145 175.800 -0.108 0.000 1.119 62 F CA -0.556 57.385 58.000 -0.099 0.000 1.069 62 F CB 1.622 40.588 39.000 -0.056 0.000 1.124 62 F HN -0.158 nan 8.300 nan 0.000 0.472 63 S N 1.517 117.198 115.700 -0.032 0.000 2.546 63 S HA 0.910 5.438 4.470 0.097 0.000 0.274 63 S C -0.625 173.901 174.600 -0.124 0.000 1.121 63 S CA -0.890 57.277 58.200 -0.055 0.000 0.887 63 S CB 1.740 64.901 63.200 -0.065 0.000 1.094 63 S HN 0.863 nan 8.310 nan 0.000 0.474 64 G N 0.523 109.278 108.800 -0.075 0.000 2.432 64 G HA2 0.743 4.762 3.960 0.097 0.000 0.331 64 G HA3 0.743 4.762 3.960 0.097 0.000 0.331 64 G C -0.379 174.526 174.900 0.009 0.000 1.170 64 G CA -0.336 44.736 45.100 -0.046 0.000 0.943 64 G HN 1.513 nan 8.290 nan 0.000 0.483 65 S N -0.149 115.581 115.700 0.051 0.000 3.070 65 S HA 0.850 5.378 4.470 0.097 0.000 0.320 65 S C -1.086 173.577 174.600 0.106 0.000 1.215 65 S CA -0.264 57.971 58.200 0.057 0.000 0.956 65 S CB 2.133 65.341 63.200 0.014 0.000 1.337 65 S HN 0.872 nan 8.310 nan 0.000 0.639 66 D N -1.867 118.558 120.400 0.041 0.000 2.918 66 D HA 0.335 5.033 4.640 0.097 0.000 0.342 66 D C 0.069 176.377 176.300 0.013 0.000 1.403 66 D CA 0.355 54.369 54.000 0.024 0.000 0.776 66 D CB 0.006 40.822 40.800 0.026 0.000 1.365 66 D HN 0.505 nan 8.370 nan 0.000 0.468 67 S N -1.098 114.603 115.700 0.002 0.000 2.503 67 S HA 0.104 4.632 4.470 0.097 0.000 0.215 67 S C 1.420 176.022 174.600 0.003 0.000 1.003 67 S CA 0.762 58.962 58.200 0.000 0.000 0.910 67 S CB -0.027 63.174 63.200 0.001 0.000 0.790 67 S HN 0.504 nan 8.310 nan 0.000 0.514 68 S N 1.164 116.868 115.700 0.007 0.000 2.540 68 S HA 0.220 4.749 4.470 0.097 0.000 0.218 68 S C 0.480 175.087 174.600 0.012 0.000 0.977 68 S CA -0.083 58.124 58.200 0.012 0.000 0.918 68 S CB -0.639 62.572 63.200 0.019 0.000 0.806 68 S HN 0.297 nan 8.310 nan 0.000 0.496 69 N N 1.712 120.413 118.700 0.002 0.000 2.725 69 N HA -0.174 4.624 4.740 0.097 0.000 0.251 69 N C -0.514 174.998 175.510 0.004 0.000 1.031 69 N CA 0.912 53.956 53.050 -0.010 0.000 0.720 69 N CB -1.507 36.965 38.487 -0.025 0.000 0.930 69 N HN 0.869 nan 8.380 nan 0.000 0.543 70 S N -1.908 113.808 115.700 0.028 0.000 2.599 70 S HA 0.916 5.445 4.470 0.097 0.000 0.287 70 S C -0.379 174.278 174.600 0.095 0.000 1.105 70 S CA -0.344 57.894 58.200 0.063 0.000 0.899 70 S CB 2.432 65.679 63.200 0.077 0.000 1.100 70 S HN 0.569 nan 8.310 nan 0.000 0.482 71 A N 1.062 123.980 122.820 0.164 0.000 2.356 71 A HA 0.884 5.263 4.320 0.097 0.000 0.323 71 A C -0.296 177.547 177.584 0.432 0.000 1.119 71 A CA -0.759 51.445 52.037 0.278 0.000 0.790 71 A CB 1.475 20.654 19.000 0.299 0.000 1.273 71 A HN 0.856 nan 8.150 nan 0.000 0.452 72 S N 0.062 115.964 115.700 0.336 0.000 2.536 72 S HA 0.594 5.122 4.470 0.097 0.000 0.287 72 S C -1.199 173.212 174.600 -0.315 0.000 1.101 72 S CA -0.430 57.834 58.200 0.106 0.000 0.950 72 S CB 1.487 64.684 63.200 -0.004 0.000 1.056 72 S HN 0.821 nan 8.310 nan 0.000 0.481 73 L N 2.950 123.607 121.223 -0.943 0.000 2.287 73 L HA 0.626 5.024 4.340 0.097 0.000 0.287 73 L C -0.551 175.965 176.870 -0.591 0.000 1.022 73 L CA 0.346 54.532 54.840 -1.089 0.000 0.814 73 L CB 1.157 42.160 42.059 -1.760 0.000 1.217 73 L HN 0.621 nan 8.230 nan 0.000 0.420 74 T N 6.621 120.931 114.554 -0.408 0.000 2.771 74 T HA 0.598 5.006 4.350 0.097 0.000 0.281 74 T C -0.170 174.314 174.700 -0.360 0.000 0.982 74 T CA -0.053 61.855 62.100 -0.319 0.000 0.978 74 T CB 0.717 69.454 68.868 -0.218 0.000 0.930 74 T HN 0.428 nan 8.240 nan 0.000 0.447 75 I N 3.367 123.694 120.570 -0.406 0.000 2.390 75 I HA 0.331 4.559 4.170 0.097 0.000 0.283 75 I C 0.668 176.565 176.117 -0.368 0.000 1.016 75 I CA -0.660 60.322 61.300 -0.531 0.000 1.151 75 I CB 1.290 38.893 38.000 -0.662 0.000 1.293 75 I HN 0.621 nan 8.210 nan 0.000 0.458 76 S N 3.768 119.275 115.700 -0.322 0.000 2.672 76 S HA 0.692 5.221 4.470 0.097 0.000 0.276 76 S C 0.901 175.383 174.600 -0.196 0.000 1.207 76 S CA 0.008 58.080 58.200 -0.213 0.000 1.002 76 S CB 1.604 64.710 63.200 -0.156 0.000 0.998 76 S HN 1.169 nan 8.310 nan 0.000 0.542 77 G N 0.832 109.552 108.800 -0.133 0.000 2.338 77 G HA2 -0.209 3.809 3.960 0.097 0.000 0.296 77 G HA3 -0.209 3.809 3.960 0.097 0.000 0.296 77 G C -0.095 174.743 174.900 -0.103 0.000 1.040 77 G CA 0.096 45.137 45.100 -0.100 0.000 1.004 77 G HN 0.859 nan 8.290 nan 0.000 0.509 78 L N -0.543 120.614 121.223 -0.110 0.000 2.578 78 L HA 0.128 4.526 4.340 0.097 0.000 0.279 78 L C 1.041 177.880 176.870 -0.051 0.000 1.227 78 L CA 0.931 55.712 54.840 -0.099 0.000 0.900 78 L CB 0.315 42.321 42.059 -0.088 0.000 1.144 78 L HN 0.315 nan 8.230 nan 0.000 0.496 79 K N 0.762 121.146 120.400 -0.028 0.000 2.328 79 K HA 0.257 4.635 4.320 0.097 0.000 0.246 79 K C 0.880 177.495 176.600 0.025 0.000 0.955 79 K CA -0.390 55.900 56.287 0.005 0.000 0.817 79 K CB 1.953 34.467 32.500 0.023 0.000 1.208 79 K HN 0.637 nan 8.250 nan 0.000 0.432 80 T N -2.124 112.447 114.554 0.027 0.000 2.929 80 T HA -0.159 4.249 4.350 0.097 0.000 0.271 80 T C 1.353 176.086 174.700 0.054 0.000 1.085 80 T CA 1.378 63.499 62.100 0.035 0.000 1.125 80 T CB -0.210 68.674 68.868 0.026 0.000 0.874 80 T HN 0.772 nan 8.240 nan 0.000 0.494 81 E N 1.201 121.439 120.200 0.064 0.000 2.338 81 E HA -0.155 4.253 4.350 0.097 0.000 0.197 81 E C 1.018 177.696 176.600 0.129 0.000 1.007 81 E CA 1.078 57.528 56.400 0.083 0.000 0.849 81 E CB -0.364 29.385 29.700 0.081 0.000 0.774 81 E HN 0.445 nan 8.360 nan 0.000 0.506 82 D N 1.614 122.105 120.400 0.152 0.000 2.312 82 D HA -0.086 4.612 4.640 0.097 0.000 0.211 82 D C 0.316 176.782 176.300 0.276 0.000 0.964 82 D CA 0.510 54.661 54.000 0.251 0.000 0.877 82 D CB -0.196 40.700 40.800 0.160 0.000 0.924 82 D HN 0.390 nan 8.370 nan 0.000 0.515 83 E N 0.603 120.901 120.200 0.163 0.000 2.498 83 E HA 0.239 4.647 4.350 0.097 0.000 0.252 83 E C -0.606 176.056 176.600 0.104 0.000 1.025 83 E CA -0.181 56.300 56.400 0.134 0.000 0.938 83 E CB 0.190 29.938 29.700 0.078 0.000 0.947 83 E HN 0.135 nan 8.360 nan 0.000 0.478 84 A N 4.592 127.469 122.820 0.095 0.000 2.452 84 A HA 0.232 4.611 4.320 0.097 0.000 0.294 84 A C -1.611 175.913 177.584 -0.099 0.000 1.010 84 A CA -0.928 51.075 52.037 -0.058 0.000 0.613 84 A CB 0.850 19.719 19.000 -0.218 0.000 1.363 84 A HN 0.618 nan 8.150 nan 0.000 0.463 85 D N 0.278 120.566 120.400 -0.187 0.000 2.255 85 D HA 0.534 5.232 4.640 0.097 0.000 0.249 85 D C -1.309 174.700 176.300 -0.484 0.000 1.078 85 D CA 0.883 54.740 54.000 -0.238 0.000 0.896 85 D CB 0.845 41.524 40.800 -0.201 0.000 1.194 85 D HN 0.367 nan 8.370 nan 0.000 0.429 86 Y N 1.013 121.204 120.300 -0.182 0.000 2.341 86 Y HA 0.320 4.922 4.550 0.087 0.000 0.338 86 Y C -0.494 175.341 175.900 -0.109 0.000 0.965 86 Y CA -0.834 57.273 58.100 0.011 0.000 1.108 86 Y CB 1.183 39.743 38.460 0.167 0.000 1.180 86 Y HN 0.229 nan 8.280 nan 0.000 0.458 87 Y N 1.943 122.559 120.300 0.526 0.000 2.376 87 Y HA 0.514 5.114 4.550 0.085 0.000 0.340 87 Y C 0.258 176.357 175.900 0.332 0.000 0.965 87 Y CA -1.367 56.992 58.100 0.431 0.000 1.078 87 Y CB 1.258 39.971 38.460 0.422 0.000 1.193 87 Y HN 0.758 nan 8.280 nan 0.000 0.452 88 c N 2.228 120.845 118.600 0.027 0.000 2.362 88 c HA 0.797 5.425 4.570 0.097 0.000 0.363 88 c C -0.474 173.487 174.090 -0.214 0.000 1.220 88 c CA -0.460 55.498 56.329 -0.618 0.000 2.379 88 c CB 1.322 43.068 42.510 -1.272 0.000 2.351 88 c HN 0.867 nan 8.230 nan 0.000 0.582 89 Q N 1.417 121.001 119.800 -0.360 0.000 2.352 89 Q HA 0.534 4.932 4.340 0.097 0.000 0.270 89 Q C -1.179 174.595 176.000 -0.377 0.000 1.006 89 Q CA 0.201 55.742 55.803 -0.436 0.000 0.880 89 Q CB 2.326 30.719 28.738 -0.575 0.000 1.392 89 Q HN 1.075 nan 8.270 nan 0.000 0.401 90 S N 2.275 117.760 115.700 -0.358 0.000 2.998 90 S HA 0.815 5.343 4.470 0.097 0.000 0.321 90 S C -1.795 172.538 174.600 -0.445 0.000 1.171 90 S CA -0.233 57.805 58.200 -0.269 0.000 0.882 90 S CB 0.982 64.210 63.200 0.047 0.000 1.301 90 S HN 0.485 nan 8.310 nan 0.000 0.629 91 Y N 1.347 121.761 120.300 0.191 0.000 2.477 91 Y HA 0.363 4.980 4.550 0.111 0.000 0.347 91 Y C 0.311 176.380 175.900 0.283 0.000 0.981 91 Y CA -0.922 57.265 58.100 0.146 0.000 1.033 91 Y CB 1.297 39.809 38.460 0.086 0.000 1.245 91 Y HN 0.826 nan 8.280 nan 0.000 0.455 92 D N -0.122 120.472 120.400 0.322 0.000 2.301 92 D HA 0.169 4.867 4.640 0.097 0.000 0.287 92 D C 0.867 177.279 176.300 0.187 0.000 1.179 92 D CA 0.413 54.614 54.000 0.335 0.000 1.060 92 D CB 0.016 40.889 40.800 0.121 0.000 1.135 92 D HN 0.418 nan 8.370 nan 0.000 0.531 93 S N -2.897 112.850 115.700 0.077 0.000 2.653 93 S HA 0.099 4.627 4.470 0.097 0.000 0.259 93 S C 1.797 176.366 174.600 -0.052 0.000 1.076 93 S CA 0.393 58.608 58.200 0.025 0.000 1.051 93 S CB -0.413 62.807 63.200 0.033 0.000 0.994 93 S HN 0.320 nan 8.310 nan 0.000 0.552 94 S N 1.387 117.036 115.700 -0.085 0.000 2.365 94 S HA -0.020 4.508 4.470 0.097 0.000 0.221 94 S C 0.133 174.458 174.600 -0.457 0.000 1.037 94 S CA 1.680 59.751 58.200 -0.216 0.000 1.060 94 S CB -0.368 62.724 63.200 -0.179 0.000 0.974 94 S HN 0.840 nan 8.310 nan 0.000 0.427 95 H N -2.913 116.244 119.070 0.144 0.000 2.791 95 H HA 0.120 4.732 4.556 0.094 0.000 0.245 95 H C -1.206 174.185 175.328 0.104 0.000 1.233 95 H CA -0.209 55.900 56.048 0.102 0.000 1.765 95 H CB 0.017 29.790 29.762 0.019 0.000 1.753 95 H HN 0.278 nan 8.280 nan 0.000 0.471 96 V N 1.670 121.679 119.914 0.159 0.000 2.583 96 V HA 0.638 4.816 4.120 0.097 0.000 0.287 96 V C -0.439 175.542 176.094 -0.188 0.000 1.051 96 V CA -0.135 62.089 62.300 -0.126 0.000 1.010 96 V CB 1.139 32.829 31.823 -0.222 0.000 0.988 96 V HN 0.436 nan 8.190 nan 0.000 0.478 97 V N 6.742 126.454 119.914 -0.336 0.000 2.448 97 V HA 0.514 4.692 4.120 0.097 0.000 0.295 97 V C -0.372 175.533 176.094 -0.315 0.000 1.025 97 V CA -0.334 61.781 62.300 -0.309 0.000 0.859 97 V CB 1.243 32.748 31.823 -0.530 0.000 0.988 97 V HN 0.843 nan 8.190 nan 0.000 0.431 98 F N 2.124 121.994 119.950 -0.134 0.000 2.422 98 F HA 0.702 5.281 4.527 0.086 0.000 0.333 98 F C 1.202 176.993 175.800 -0.015 0.000 1.095 98 F CA -0.058 57.894 58.000 -0.080 0.000 1.038 98 F CB 1.663 40.587 39.000 -0.127 0.000 1.156 98 F HN 0.634 nan 8.300 nan 0.000 0.483 99 G N 0.917 109.863 108.800 0.243 0.000 2.684 99 G HA2 0.315 4.333 3.960 0.097 0.000 0.255 99 G HA3 0.315 4.333 3.960 0.097 0.000 0.255 99 G C 1.032 176.110 174.900 0.296 0.000 1.219 99 G CA -0.178 45.050 45.100 0.213 0.000 0.901 99 G HN 0.922 nan 8.290 nan 0.000 0.548 100 G N -1.266 107.666 108.800 0.220 0.000 2.534 100 G HA2 0.458 4.476 3.960 0.097 0.000 0.217 100 G HA3 0.458 4.476 3.960 0.097 0.000 0.217 100 G C 0.984 176.046 174.900 0.271 0.000 1.128 100 G CA 0.962 46.188 45.100 0.211 0.000 0.784 100 G HN 2.022 nan 8.290 nan 0.000 0.542 101 G N -1.865 107.064 108.800 0.215 0.000 2.788 101 G HA2 0.180 4.198 3.960 0.097 0.000 0.686 101 G HA3 0.180 4.198 3.960 0.097 0.000 0.686 101 G C -0.607 174.262 174.900 -0.051 0.000 1.147 101 G CA -0.386 44.637 45.100 -0.129 0.000 0.755 101 G HN 0.589 nan 8.290 nan 0.000 0.634 102 T N 1.714 116.228 114.554 -0.067 0.000 2.809 102 T HA 0.544 4.952 4.350 0.097 0.000 0.284 102 T C 0.140 174.867 174.700 0.046 0.000 0.992 102 T CA -0.583 61.542 62.100 0.041 0.000 0.957 102 T CB 1.678 70.617 68.868 0.120 0.000 0.942 102 T HN 0.750 nan 8.240 nan 0.000 0.439 103 K N 3.493 123.917 120.400 0.040 0.000 2.284 103 K HA 0.431 4.809 4.320 0.097 0.000 0.287 103 K C -0.838 175.814 176.600 0.087 0.000 1.081 103 K CA -0.820 55.501 56.287 0.055 0.000 0.910 103 K CB 0.023 32.542 32.500 0.033 0.000 1.088 103 K HN 0.397 nan 8.250 nan 0.000 0.478 104 L N 4.451 125.763 121.223 0.149 0.000 2.264 104 L HA 0.464 4.862 4.340 0.097 0.000 0.289 104 L C -0.927 176.001 176.870 0.096 0.000 1.044 104 L CA 0.420 55.337 54.840 0.129 0.000 0.807 104 L CB 1.310 43.486 42.059 0.196 0.000 1.192 104 L HN 0.690 nan 8.230 nan 0.000 0.425 105 T N 4.808 119.394 114.554 0.054 0.000 2.794 105 T HA 0.506 4.914 4.350 0.097 0.000 0.280 105 T C -0.486 174.229 174.700 0.026 0.000 0.987 105 T CA -0.390 61.734 62.100 0.039 0.000 0.993 105 T CB 1.345 70.228 68.868 0.026 0.000 0.939 105 T HN 0.357 nan 8.240 nan 0.000 0.449 106 V N 5.576 125.507 119.914 0.027 0.000 2.364 106 V HA 0.330 4.508 4.120 0.097 0.000 0.272 106 V C 0.534 176.633 176.094 0.009 0.000 1.036 106 V CA -0.707 61.601 62.300 0.014 0.000 0.880 106 V CB 0.430 32.265 31.823 0.019 0.000 0.991 106 V HN 0.744 nan 8.190 nan 0.000 0.460 107 L N 0.000 121.224 121.223 0.002 0.000 2.949 107 L HA 0.000 4.398 4.340 0.097 0.000 0.249 107 L CA 0.000 54.841 54.840 0.001 0.000 0.813 107 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502