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 3cme_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 S N -1.905 113.792 115.700 -0.005 0.000 2.514 2 S HA 0.362 4.832 4.470 -0.000 0.000 0.223 2 S C 0.672 175.269 174.600 -0.005 0.000 1.046 2 S CA 0.805 59.002 58.200 -0.004 0.000 0.914 2 S CB -0.143 63.054 63.200 -0.005 0.000 0.807 2 S HN 0.748 nan 8.310 nan 0.000 0.497 3 S N 0.841 116.537 115.700 -0.006 0.000 2.671 3 S HA 0.684 5.154 4.470 -0.000 0.000 0.299 3 S C -0.832 173.765 174.600 -0.005 0.000 1.116 3 S CA -0.750 57.446 58.200 -0.006 0.000 0.912 3 S CB 1.471 64.665 63.200 -0.010 0.000 1.130 3 S HN 0.135 nan 8.310 nan 0.000 0.501 4 N N -0.076 118.622 118.700 -0.004 0.000 2.610 4 N HA 0.371 5.111 4.740 -0.000 0.000 0.307 4 N C 0.029 175.541 175.510 0.003 0.000 1.813 4 N CA -0.096 52.955 53.050 0.001 0.000 0.901 4 N CB 0.567 39.057 38.487 0.005 0.000 1.354 4 N HN 0.884 nan 8.380 nan 0.000 0.491 5 G N 0.138 108.932 108.800 -0.009 0.000 2.543 5 G HA2 0.289 4.249 3.960 -0.000 0.000 0.290 5 G HA3 0.289 4.249 3.960 -0.000 0.000 0.290 5 G C -1.423 173.458 174.900 -0.033 0.000 1.310 5 G CA -0.975 44.114 45.100 -0.018 0.000 1.025 5 G HN 0.107 nan 8.290 nan 0.000 0.502 6 P HA 0.047 nan 4.420 nan 0.000 0.219 6 P C 1.520 178.667 177.300 -0.254 0.000 1.150 6 P CA 0.657 63.626 63.100 -0.219 0.000 0.814 6 P CB 0.167 31.709 31.700 -0.263 0.000 0.787 7 L N -0.796 120.331 121.223 -0.161 0.000 2.627 7 L HA 0.093 4.433 4.340 -0.000 0.000 0.232 7 L C 1.079 177.898 176.870 -0.086 0.000 1.150 7 L CA -0.116 54.644 54.840 -0.134 0.000 0.917 7 L CB -0.641 41.353 42.059 -0.107 0.000 1.104 7 L HN 0.049 nan 8.230 nan 0.000 0.445 8 E N 1.810 121.969 120.200 -0.068 0.000 2.480 8 E HA -0.031 4.319 4.350 -0.000 0.000 0.258 8 E C 0.939 177.518 176.600 -0.035 0.000 0.984 8 E CA 0.841 57.218 56.400 -0.039 0.000 0.930 8 E CB 0.762 30.449 29.700 -0.021 0.000 0.936 8 E HN 0.399 nan 8.360 nan 0.000 0.466 9 G N 4.077 112.860 108.800 -0.028 0.000 2.305 9 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.287 9 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.287 9 G C 0.569 175.453 174.900 -0.027 0.000 1.036 9 G CA 0.967 46.053 45.100 -0.022 0.000 0.887 9 G HN 0.644 nan 8.290 nan 0.000 0.505 10 T N -2.967 111.563 114.554 -0.039 0.000 3.258 10 T HA 0.388 4.738 4.350 -0.000 0.000 0.263 10 T C 1.545 176.223 174.700 -0.037 0.000 0.983 10 T CA 0.315 62.388 62.100 -0.045 0.000 0.907 10 T CB 0.554 69.377 68.868 -0.074 0.000 1.096 10 T HN 0.349 nan 8.240 nan 0.000 0.556 11 R N 0.882 121.366 120.500 -0.027 0.000 2.189 11 R HA 0.040 4.380 4.340 -0.000 0.000 0.223 11 R C 1.942 178.231 176.300 -0.017 0.000 1.092 11 R CA 1.444 57.530 56.100 -0.022 0.000 0.989 11 R CB -0.639 29.651 30.300 -0.017 0.000 0.876 11 R HN 0.571 nan 8.270 nan 0.000 0.457 12 G N 1.212 110.003 108.800 -0.014 0.000 2.641 12 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.211 12 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.211 12 G C 1.233 176.129 174.900 -0.008 0.000 1.190 12 G CA 0.393 45.488 45.100 -0.008 0.000 0.842 12 G HN 0.379 nan 8.290 nan 0.000 0.585 13 K N 0.334 120.729 120.400 -0.007 0.000 2.211 13 K HA 0.054 4.374 4.320 -0.000 0.000 0.204 13 K C 1.324 177.915 176.600 -0.016 0.000 1.047 13 K CA 1.031 57.316 56.287 -0.003 0.000 0.935 13 K CB -0.313 32.189 32.500 0.003 0.000 0.728 13 K HN 0.326 nan 8.250 nan 0.000 0.452 14 L N 1.140 122.345 121.223 -0.031 0.000 2.984 14 L HA 0.287 4.627 4.340 -0.000 0.000 0.246 14 L C -0.204 176.650 176.870 -0.027 0.000 1.268 14 L CA -0.415 54.400 54.840 -0.042 0.000 1.054 14 L CB 0.125 42.143 42.059 -0.069 0.000 1.393 14 L HN 0.154 nan 8.230 nan 0.000 0.532 15 K N 0.807 121.198 120.400 -0.014 0.000 2.443 15 K HA 0.355 4.675 4.320 -0.000 0.000 0.252 15 K C -0.583 176.016 176.600 -0.002 0.000 0.933 15 K CA -0.556 55.725 56.287 -0.009 0.000 0.792 15 K CB 1.874 34.368 32.500 -0.010 0.000 1.185 15 K HN 0.082 nan 8.250 nan 0.000 0.425 16 N N 2.250 120.950 118.700 0.001 0.000 2.467 16 N HA 0.097 4.837 4.740 -0.000 0.000 0.262 16 N C -0.885 174.627 175.510 0.003 0.000 1.234 16 N CA -0.502 52.550 53.050 0.005 0.000 0.952 16 N CB 0.737 39.228 38.487 0.006 0.000 1.158 16 N HN 0.246 nan 8.380 nan 0.000 0.463 17 K N 1.722 122.125 120.400 0.005 0.000 2.218 17 K HA 0.164 4.484 4.320 -0.000 0.000 0.276 17 K C -1.682 174.920 176.600 0.003 0.000 1.022 17 K CA -1.800 54.489 56.287 0.004 0.000 0.946 17 K CB 0.827 33.329 32.500 0.004 0.000 1.000 17 K HN 0.238 nan 8.250 nan 0.000 0.468 18 P HA -0.255 nan 4.420 nan 0.000 0.222 18 P C -0.113 177.188 177.300 0.002 0.000 1.155 18 P CA 1.615 64.716 63.100 0.002 0.000 0.890 18 P CB 0.192 31.892 31.700 0.001 0.000 0.790 19 R N -0.659 119.842 120.500 0.003 0.000 2.541 19 R HA 0.045 4.385 4.340 -0.000 0.000 0.245 19 R C 0.149 176.452 176.300 0.005 0.000 1.154 19 R CA 0.449 56.551 56.100 0.003 0.000 1.179 19 R CB -0.261 30.041 30.300 0.003 0.000 1.189 19 R HN 0.285 nan 8.270 nan 0.000 0.526 20 D N -0.514 119.889 120.400 0.005 0.000 2.563 20 D HA 0.014 4.654 4.640 -0.000 0.000 0.256 20 D C 0.118 176.422 176.300 0.007 0.000 1.400 20 D CA -0.174 53.830 54.000 0.007 0.000 0.800 20 D CB 0.767 41.573 40.800 0.009 0.000 1.145 20 D HN 0.052 nan 8.370 nan 0.000 0.501 21 R N 1.146 121.649 120.500 0.005 0.000 2.774 21 R HA 0.368 4.708 4.340 -0.000 0.000 0.269 21 R C 0.685 176.987 176.300 0.004 0.000 1.068 21 R CA 1.056 57.158 56.100 0.004 0.000 1.180 21 R CB 0.396 30.698 30.300 0.002 0.000 1.077 21 R HN 0.150 nan 8.270 nan 0.000 0.513 22 G N 0.958 109.760 108.800 0.004 0.000 2.846 22 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.660 22 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.660 22 G C -0.510 174.393 174.900 0.005 0.000 1.464 22 G CA -0.318 44.784 45.100 0.004 0.000 0.891 22 G HN 0.695 nan 8.290 nan 0.000 0.552 23 T N 1.036 115.592 114.554 0.005 0.000 2.902 23 T HA 0.331 4.681 4.350 -0.000 0.000 0.317 23 T C 0.988 175.690 174.700 0.004 0.000 1.064 23 T CA 1.007 63.110 62.100 0.004 0.000 1.130 23 T CB 0.250 69.120 68.868 0.004 0.000 1.073 23 T HN 1.037 nan 8.240 nan 0.000 0.524 24 S N 2.890 118.592 115.700 0.002 0.000 2.593 24 S HA 0.482 4.952 4.470 -0.000 0.000 0.297 24 S C -2.209 172.391 174.600 0.000 0.000 1.112 24 S CA -1.228 56.972 58.200 0.001 0.000 1.043 24 S CB 1.122 64.319 63.200 -0.005 0.000 1.054 24 S HN 0.496 nan 8.310 nan 0.000 0.516 25 P HA 0.174 nan 4.420 nan 0.000 0.265 25 P C -2.027 175.276 177.300 0.005 0.000 1.193 25 P CA -0.881 62.222 63.100 0.004 0.000 0.765 25 P CB 0.057 31.761 31.700 0.006 0.000 0.823 26 P HA -0.139 nan 4.420 nan 0.000 0.223 26 P C 1.476 178.785 177.300 0.015 0.000 1.151 26 P CA 0.690 63.796 63.100 0.009 0.000 0.787 26 P CB 0.190 31.895 31.700 0.009 0.000 0.788 27 Q N 1.452 121.259 119.800 0.011 0.000 1.998 27 Q HA -0.227 4.113 4.340 -0.000 0.000 0.209 27 Q C 2.276 178.288 176.000 0.020 0.000 1.002 27 Q CA 2.165 57.974 55.803 0.010 0.000 0.858 27 Q CB -0.615 28.125 28.738 0.005 0.000 0.932 27 Q HN 0.256 nan 8.270 nan 0.000 0.416 28 R N -0.759 119.757 120.500 0.027 0.000 2.235 28 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 28 R C 1.881 178.226 176.300 0.076 0.000 1.059 28 R CA 1.011 57.143 56.100 0.054 0.000 0.997 28 R CB -0.374 29.959 30.300 0.055 0.000 0.884 28 R HN 0.220 nan 8.270 nan 0.000 0.462 29 A N 1.169 124.015 122.820 0.045 0.000 2.067 29 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 29 A C 2.068 179.708 177.584 0.093 0.000 1.156 29 A CA 0.812 52.875 52.037 0.044 0.000 0.683 29 A CB 0.096 19.102 19.000 0.009 0.000 0.808 29 A HN 0.178 nan 8.150 nan 0.000 0.455 30 V N -0.434 119.530 119.914 0.083 0.000 2.949 30 V HA 0.009 4.129 4.120 -0.000 0.000 0.245 30 V C 0.878 177.044 176.094 0.119 0.000 1.086 30 V CA 0.424 62.778 62.300 0.091 0.000 1.097 30 V CB -0.661 31.191 31.823 0.048 0.000 0.762 30 V HN 0.546 nan 8.190 nan 0.000 0.470 31 E N 2.180 122.428 120.200 0.079 0.000 3.417 31 E HA -0.184 4.166 4.350 -0.000 0.000 0.279 31 E C 0.028 176.624 176.600 -0.006 0.000 0.851 31 E CA 0.546 56.923 56.400 -0.037 0.000 0.980 31 E CB 0.017 29.660 29.700 -0.094 0.000 0.934 31 E HN 0.384 nan 8.360 nan 0.000 0.541 32 E N 3.344 123.475 120.200 -0.115 0.000 2.249 32 E HA 0.304 4.654 4.350 -0.000 0.000 0.280 32 E C -0.498 175.954 176.600 -0.247 0.000 1.016 32 E CA -0.313 56.131 56.400 0.072 0.000 0.830 32 E CB 0.603 30.344 29.700 0.068 0.000 1.081 32 E HN 0.296 nan 8.360 nan 0.000 0.395 33 F N 0.905 120.908 119.950 0.087 0.000 2.546 33 F HA 0.267 4.794 4.527 -0.000 0.000 0.320 33 F C 0.558 176.396 175.800 0.063 0.000 1.076 33 F CA -0.917 57.015 58.000 -0.114 0.000 0.928 33 F CB 1.498 40.170 39.000 -0.548 0.000 1.189 33 F HN 0.114 nan 8.300 nan 0.000 0.465 34 D N 1.071 121.577 120.400 0.177 0.000 2.193 34 D HA 0.187 4.827 4.640 -0.000 0.000 0.249 34 D C -0.798 175.577 176.300 0.124 0.000 1.034 34 D CA -0.407 53.675 54.000 0.136 0.000 0.902 34 D CB 1.167 42.008 40.800 0.069 0.000 1.182 34 D HN 0.395 nan 8.370 nan 0.000 0.436 35 D N -0.244 120.222 120.400 0.109 0.000 2.449 35 D HA 0.312 4.952 4.640 -0.000 0.000 0.236 35 D C 1.604 177.929 176.300 0.042 0.000 1.149 35 D CA 0.951 54.997 54.000 0.076 0.000 0.878 35 D CB 0.486 41.322 40.800 0.060 0.000 1.198 35 D HN 0.637 nan 8.370 nan 0.000 0.446 36 G N 1.160 109.972 108.800 0.020 0.000 2.284 36 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.247 36 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.247 36 G C 0.341 175.238 174.900 -0.006 0.000 1.012 36 G CA 0.076 45.178 45.100 0.002 0.000 0.618 36 G HN 0.566 nan 8.290 nan 0.000 0.521 37 E N 1.068 121.274 120.200 0.011 0.000 2.437 37 E HA 0.237 4.587 4.350 -0.000 0.000 0.263 37 E C 0.082 176.659 176.600 -0.038 0.000 1.030 37 E CA 0.256 56.663 56.400 0.011 0.000 0.934 37 E CB 0.379 30.125 29.700 0.078 0.000 0.943 37 E HN 0.097 nan 8.360 nan 0.000 0.444 38 K N 2.294 122.662 120.400 -0.053 0.000 2.253 38 K HA 0.260 4.580 4.320 -0.000 0.000 0.277 38 K C -0.372 176.130 176.600 -0.164 0.000 1.053 38 K CA -0.382 55.832 56.287 -0.122 0.000 0.892 38 K CB 1.143 33.568 32.500 -0.126 0.000 1.102 38 K HN 0.349 nan 8.250 nan 0.000 0.469 39 V N 0.131 119.903 119.914 -0.236 0.000 2.960 39 V HA 0.529 4.649 4.120 -0.000 0.000 0.315 39 V C -0.541 175.366 176.094 -0.312 0.000 1.087 39 V CA -1.011 61.132 62.300 -0.262 0.000 0.982 39 V CB 1.634 33.226 31.823 -0.384 0.000 1.039 39 V HN 0.726 nan 8.190 nan 0.000 0.437 40 H N 2.112 121.138 119.070 -0.073 0.000 2.463 40 H HA 0.754 5.310 4.556 -0.000 0.000 0.332 40 H C -1.003 174.295 175.328 -0.051 0.000 1.127 40 H CA -0.440 55.580 56.048 -0.046 0.000 1.238 40 H CB 1.728 31.493 29.762 0.005 0.000 1.478 40 H HN 0.557 nan 8.280 nan 0.000 0.499 41 L N 3.162 124.429 121.223 0.075 0.000 2.296 41 L HA 0.429 4.769 4.340 -0.000 0.000 0.286 41 L C -0.473 176.577 176.870 0.300 0.000 1.023 41 L CA -0.423 54.446 54.840 0.049 0.000 0.812 41 L CB 1.088 42.905 42.059 -0.403 0.000 1.223 41 L HN 0.516 nan 8.230 nan 0.000 0.421 42 K N 3.741 124.423 120.400 0.470 0.000 2.606 42 K HA 0.470 4.790 4.320 -0.000 0.000 0.259 42 K C -1.332 175.458 176.600 0.317 0.000 1.001 42 K CA -0.273 56.241 56.287 0.379 0.000 0.881 42 K CB 0.870 33.492 32.500 0.203 0.000 1.288 42 K HN 0.458 nan 8.250 nan 0.000 0.452 43 I N 2.944 123.578 120.570 0.107 0.000 2.648 43 I HA 0.041 4.211 4.170 -0.000 0.000 0.284 43 I C 0.264 176.470 176.117 0.149 0.000 1.153 43 I CA 0.082 61.361 61.300 -0.036 0.000 1.426 43 I CB 0.600 38.350 38.000 -0.416 0.000 1.381 43 I HN 0.640 nan 8.210 nan 0.000 0.571 44 D N 9.139 129.765 120.400 0.377 0.000 2.339 44 D HA 0.164 4.804 4.640 -0.000 0.000 0.241 44 D C -1.745 174.627 176.300 0.121 0.000 1.183 44 D CA -2.041 52.062 54.000 0.172 0.000 0.859 44 D CB 1.710 42.553 40.800 0.073 0.000 1.067 44 D HN 0.192 nan 8.370 nan 0.000 0.484 45 P HA -0.115 nan 4.420 nan 0.000 0.216 45 P C 1.100 178.416 177.300 0.026 0.000 1.150 45 P CA 0.989 64.100 63.100 0.019 0.000 0.843 45 P CB 0.331 32.034 31.700 0.006 0.000 0.787 46 S N -1.420 114.299 115.700 0.031 0.000 2.481 46 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 46 S C 0.871 175.492 174.600 0.035 0.000 0.996 46 S CA 0.474 58.688 58.200 0.023 0.000 0.942 46 S CB -0.402 62.808 63.200 0.015 0.000 0.768 46 S HN -0.051 nan 8.310 nan 0.000 0.520 47 V N 3.529 123.485 119.914 0.070 0.000 2.348 47 V HA 0.198 4.318 4.120 -0.000 0.000 0.270 47 V C -1.702 174.480 176.094 0.146 0.000 1.037 47 V CA -1.659 60.701 62.300 0.101 0.000 0.872 47 V CB 1.133 32.991 31.823 0.058 0.000 1.002 47 V HN 0.118 nan 8.190 nan 0.000 0.464 48 P HA -0.035 nan 4.420 nan 0.000 0.208 48 P C 0.390 177.722 177.300 0.054 0.000 1.200 48 P CA 0.894 64.022 63.100 0.046 0.000 0.924 48 P CB 0.171 31.888 31.700 0.029 0.000 0.774 49 N N -0.927 117.820 118.700 0.079 0.000 2.347 49 N HA 0.232 4.972 4.740 -0.000 0.000 0.253 49 N C 1.157 176.765 175.510 0.164 0.000 1.274 49 N CA 0.841 53.939 53.050 0.080 0.000 0.941 49 N CB -0.509 38.017 38.487 0.064 0.000 1.200 49 N HN 0.274 nan 8.380 nan 0.000 0.514 50 G N 0.035 108.906 108.800 0.118 0.000 2.225 50 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 50 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 50 G C 0.077 175.049 174.900 0.119 0.000 1.024 50 G CA 0.373 45.575 45.100 0.171 0.000 0.784 50 G HN 0.554 nan 8.290 nan 0.000 0.507 51 R N -1.028 119.387 120.500 -0.141 0.000 2.553 51 R HA 0.732 5.072 4.340 -0.000 0.000 0.263 51 R C 0.632 176.824 176.300 -0.179 0.000 1.066 51 R CA -0.230 55.564 56.100 -0.510 0.000 1.135 51 R CB 0.498 30.419 30.300 -0.632 0.000 1.148 51 R HN 0.395 nan 8.270 nan 0.000 0.558 52 F N -2.470 117.433 119.950 -0.078 0.000 2.631 52 F HA 0.368 4.895 4.527 -0.000 0.000 0.350 52 F C 0.263 176.118 175.800 0.092 0.000 1.080 52 F CA -1.391 56.663 58.000 0.090 0.000 1.026 52 F CB 0.230 39.343 39.000 0.187 0.000 1.347 52 F HN 0.275 nan 8.300 nan 0.000 0.501 53 H N 2.336 121.629 119.070 0.373 0.000 2.955 53 H HA 0.193 4.749 4.556 -0.000 0.000 0.290 53 H C -1.938 173.349 175.328 -0.068 0.000 1.047 53 H CA -1.848 54.203 56.048 0.005 0.000 1.484 53 H CB 1.304 30.951 29.762 -0.191 0.000 1.501 53 H HN 0.285 nan 8.280 nan 0.000 0.521 54 P HA -0.251 nan 4.420 nan 0.000 0.221 54 P C 1.487 178.824 177.300 0.062 0.000 1.151 54 P CA 1.657 64.695 63.100 -0.102 0.000 0.843 54 P CB -0.007 31.553 31.700 -0.234 0.000 0.778 55 R N -1.446 119.122 120.500 0.114 0.000 2.293 55 R HA -0.080 4.260 4.340 -0.000 0.000 0.219 55 R C 0.891 177.146 176.300 -0.075 0.000 1.091 55 R CA 0.912 56.963 56.100 -0.082 0.000 1.004 55 R CB -0.399 29.700 30.300 -0.336 0.000 0.865 55 R HN 0.157 nan 8.270 nan 0.000 0.469 56 F N 0.142 120.267 119.950 0.293 0.000 2.693 56 F HA 0.226 4.753 4.527 0.000 0.000 0.303 56 F C 0.065 175.984 175.800 0.198 0.000 1.097 56 F CA -1.065 57.035 58.000 0.168 0.000 1.330 56 F CB -0.179 38.838 39.000 0.028 0.000 1.067 56 F HN -0.213 nan 8.300 nan 0.000 0.565 57 D N 0.211 120.884 120.400 0.455 0.000 2.458 57 D HA 0.386 5.026 4.640 -0.000 0.000 0.243 57 D C 1.356 177.783 176.300 0.211 0.000 1.146 57 D CA 1.571 55.790 54.000 0.365 0.000 0.877 57 D CB 0.896 41.840 40.800 0.240 0.000 1.176 57 D HN 0.405 nan 8.370 nan 0.000 0.461 58 G N 2.529 111.432 108.800 0.172 0.000 2.339 58 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.209 58 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.209 58 G C 0.466 175.429 174.900 0.105 0.000 1.015 58 G CA -0.432 44.738 45.100 0.117 0.000 0.635 58 G HN 0.494 nan 8.290 nan 0.000 0.499 59 Q N 0.761 120.608 119.800 0.078 0.000 2.469 59 Q HA 0.403 4.743 4.340 -0.000 0.000 0.279 59 Q C -0.224 175.773 176.000 -0.005 0.000 1.097 59 Q CA 1.345 57.153 55.803 0.007 0.000 0.951 59 Q CB 0.447 29.137 28.738 -0.080 0.000 1.297 59 Q HN 0.342 nan 8.270 nan 0.000 0.465 60 T N 1.272 115.793 114.554 -0.054 0.000 3.296 60 T HA 0.345 4.695 4.350 -0.000 0.000 0.333 60 T C 0.220 174.820 174.700 -0.167 0.000 1.280 60 T CA -0.268 61.760 62.100 -0.120 0.000 1.558 60 T CB 0.602 69.404 68.868 -0.110 0.000 0.929 60 T HN 0.644 nan 8.240 nan 0.000 0.596 61 G N 1.043 109.727 108.800 -0.194 0.000 2.489 61 G HA2 0.509 4.469 3.960 -0.000 0.000 0.271 61 G HA3 0.509 4.469 3.960 -0.000 0.000 0.271 61 G C -0.487 174.310 174.900 -0.171 0.000 1.427 61 G CA -0.281 44.708 45.100 -0.185 0.000 1.057 61 G HN 0.427 nan 8.290 nan 0.000 0.532 62 T N 0.250 114.717 114.554 -0.145 0.000 2.864 62 T HA 0.368 4.718 4.350 -0.000 0.000 0.299 62 T C -0.036 174.604 174.700 -0.099 0.000 1.011 62 T CA -0.310 61.722 62.100 -0.114 0.000 0.975 62 T CB 1.439 70.258 68.868 -0.081 0.000 0.962 62 T HN 0.352 nan 8.240 nan 0.000 0.448 63 V N 4.325 124.177 119.914 -0.104 0.000 2.584 63 V HA 0.063 4.183 4.120 -0.000 0.000 0.303 63 V C 0.678 176.772 176.094 -0.001 0.000 1.035 63 V CA 0.574 62.837 62.300 -0.061 0.000 1.172 63 V CB 0.119 31.903 31.823 -0.064 0.000 0.896 63 V HN 0.808 nan 8.190 nan 0.000 0.486 64 E N 4.040 124.251 120.200 0.019 0.000 3.935 64 E HA 0.460 4.810 4.350 -0.000 0.000 0.226 64 E C 0.371 176.995 176.600 0.040 0.000 1.220 64 E CA 0.419 56.832 56.400 0.021 0.000 1.226 64 E CB 1.183 30.879 29.700 -0.007 0.000 1.237 64 E HN 1.041 nan 8.360 nan 0.000 0.417 65 G N 2.033 110.880 108.800 0.079 0.000 2.603 65 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 65 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 65 G C -0.645 174.299 174.900 0.073 0.000 1.286 65 G CA -0.519 44.621 45.100 0.067 0.000 0.871 65 G HN 0.271 nan 8.290 nan 0.000 0.568 66 K N -1.184 119.222 120.400 0.010 0.000 2.466 66 K HA 0.822 5.142 4.320 -0.000 0.000 0.260 66 K C -0.709 175.860 176.600 -0.052 0.000 1.011 66 K CA -1.093 55.162 56.287 -0.053 0.000 0.871 66 K CB 2.217 34.578 32.500 -0.233 0.000 1.404 66 K HN 0.656 nan 8.250 nan 0.000 0.450 67 Q N 0.640 120.405 119.800 -0.060 0.000 2.347 67 Q HA 0.380 4.720 4.340 -0.000 0.000 0.265 67 Q C -0.166 175.804 176.000 -0.049 0.000 1.024 67 Q CA 0.214 55.996 55.803 -0.036 0.000 0.731 67 Q CB 1.388 30.120 28.738 -0.010 0.000 1.245 67 Q HN 0.974 nan 8.270 nan 0.000 0.472 68 G N 3.274 112.044 108.800 -0.049 0.000 2.575 68 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 68 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 68 G C 0.263 175.111 174.900 -0.088 0.000 1.264 68 G CA 0.153 45.225 45.100 -0.048 0.000 0.935 68 G HN 0.744 nan 8.290 nan 0.000 0.568 69 D N 1.123 121.478 120.400 -0.075 0.000 2.219 69 D HA 0.200 4.840 4.640 -0.000 0.000 0.205 69 D C 1.832 178.021 176.300 -0.186 0.000 0.970 69 D CA 1.356 55.288 54.000 -0.112 0.000 0.851 69 D CB -0.427 40.346 40.800 -0.045 0.000 0.943 69 D HN 0.900 nan 8.370 nan 0.000 0.488 70 A N 0.106 122.864 122.820 -0.104 0.000 2.406 70 A HA 0.246 4.566 4.320 -0.000 0.000 0.243 70 A C -0.542 176.950 177.584 -0.154 0.000 1.082 70 A CA -0.006 52.000 52.037 -0.052 0.000 0.786 70 A CB 0.095 19.117 19.000 0.037 0.000 1.029 70 A HN 0.017 nan 8.150 nan 0.000 0.495 71 Y N 0.181 120.500 120.300 0.031 0.000 2.420 71 Y HA 0.397 4.947 4.550 -0.000 0.000 0.334 71 Y C 0.532 176.421 175.900 -0.018 0.000 1.094 71 Y CA -0.266 57.835 58.100 0.001 0.000 1.126 71 Y CB 1.770 40.202 38.460 -0.046 0.000 1.217 71 Y HN 0.500 nan 8.280 nan 0.000 0.462 72 K N 2.732 123.214 120.400 0.138 0.000 2.281 72 K HA 0.516 4.836 4.320 -0.000 0.000 0.272 72 K C -1.341 175.268 176.600 0.015 0.000 1.048 72 K CA -0.555 55.763 56.287 0.051 0.000 0.898 72 K CB 1.488 34.003 32.500 0.026 0.000 1.128 72 K HN 0.312 nan 8.250 nan 0.000 0.460 73 V N 3.029 122.915 119.914 -0.047 0.000 2.483 73 V HA 0.178 4.298 4.120 -0.000 0.000 0.295 73 V C -0.113 175.894 176.094 -0.144 0.000 1.035 73 V CA -0.883 61.348 62.300 -0.115 0.000 0.896 73 V CB 1.765 33.475 31.823 -0.188 0.000 0.986 73 V HN 0.676 nan 8.190 nan 0.000 0.447 74 D N 4.062 124.382 120.400 -0.134 0.000 2.225 74 D HA 0.718 5.358 4.640 -0.000 0.000 0.249 74 D C -0.106 176.088 176.300 -0.176 0.000 1.052 74 D CA 0.131 54.047 54.000 -0.140 0.000 0.909 74 D CB 2.237 42.979 40.800 -0.097 0.000 1.186 74 D HN 0.575 nan 8.370 nan 0.000 0.431 75 I N -3.188 117.265 120.570 -0.195 0.000 3.434 75 I HA 0.586 4.756 4.170 -0.000 0.000 0.317 75 I C -1.381 174.640 176.117 -0.161 0.000 1.230 75 I CA -1.053 60.126 61.300 -0.203 0.000 0.918 75 I CB 2.110 39.924 38.000 -0.311 0.000 1.337 75 I HN -0.003 nan 8.210 nan 0.000 0.482 76 V N 2.116 121.951 119.914 -0.132 0.000 2.445 76 V HA 0.335 4.455 4.120 -0.000 0.000 0.283 76 V C -0.657 175.402 176.094 -0.058 0.000 1.014 76 V CA -0.306 61.943 62.300 -0.085 0.000 0.852 76 V CB 0.879 32.668 31.823 -0.057 0.000 1.021 76 V HN 0.768 nan 8.190 nan 0.000 0.435 77 D N 2.406 122.778 120.400 -0.046 0.000 0.000 77 D HA 0.668 5.308 4.640 -0.000 0.000 0.000 77 D C 0.459 176.775 176.300 0.027 0.000 0.000 77 D CA 1.180 55.197 54.000 0.028 0.000 0.000 77 D CB 2.021 42.874 40.800 0.089 0.000 0.000 77 D HN 0.750 nan 8.370 nan 0.000 0.000 78 G N -2.321 nan 108.800 nan 0.000 0.000 78 G HA2 0.437 4.397 3.960 -0.000 0.000 0.000 78 G HA3 0.437 4.397 3.960 -0.000 0.000 0.000 78 G C -0.244 174.658 174.900 0.004 0.000 0.000 78 G CA -0.049 45.060 45.100 0.016 0.000 0.000 78 G HN 0.457 nan 8.290 nan 0.000 0.000 79 G N -0.867 107.934 108.800 0.001 0.000 3.575 79 G HA2 0.411 4.371 3.960 -0.000 0.000 0.273 79 G HA3 0.411 4.371 3.960 -0.000 0.000 0.273 79 G C 0.309 175.203 174.900 -0.011 0.000 1.053 79 G CA 0.061 45.157 45.100 -0.006 0.000 0.803 79 G HN 0.535 nan 8.290 nan 0.000 0.528 80 K N 1.499 121.892 120.400 -0.010 0.000 2.213 80 K HA 0.340 4.660 4.320 -0.000 0.000 0.270 80 K C -0.200 176.379 176.600 -0.036 0.000 1.002 80 K CA -0.463 55.814 56.287 -0.016 0.000 0.868 80 K CB 1.057 33.553 32.500 -0.005 0.000 1.093 80 K HN 0.181 nan 8.250 nan 0.000 0.454 81 E N 3.415 123.590 120.200 -0.043 0.000 2.373 81 E HA 0.136 4.486 4.350 -0.000 0.000 0.267 81 E C -0.795 175.758 176.600 -0.078 0.000 1.032 81 E CA 0.047 56.408 56.400 -0.064 0.000 0.889 81 E CB 1.052 30.720 29.700 -0.053 0.000 0.984 81 E HN 0.360 nan 8.360 nan 0.000 0.425 82 K N 1.113 121.438 120.400 -0.124 0.000 2.532 82 K HA 0.364 4.684 4.320 -0.000 0.000 0.265 82 K C -1.215 175.286 176.600 -0.166 0.000 0.948 82 K CA -0.763 55.438 56.287 -0.142 0.000 0.842 82 K CB 2.364 34.746 32.500 -0.197 0.000 1.392 82 K HN 0.311 nan 8.250 nan 0.000 0.436 83 T N 2.188 116.668 114.554 -0.122 0.000 2.758 83 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 83 T C -0.101 174.536 174.700 -0.106 0.000 0.981 83 T CA -0.529 61.507 62.100 -0.106 0.000 0.965 83 T CB 0.275 69.110 68.868 -0.055 0.000 0.927 83 T HN 0.304 nan 8.240 nan 0.000 0.448 84 I N 3.939 124.427 120.570 -0.138 0.000 2.354 84 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 84 I C -0.244 175.869 176.117 -0.007 0.000 0.989 84 I CA -1.016 60.225 61.300 -0.098 0.000 1.188 84 I CB 1.340 39.198 38.000 -0.237 0.000 1.342 84 I HN 0.350 nan 8.210 nan 0.000 0.457 85 I N 7.500 128.108 120.570 0.063 0.000 2.308 85 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 85 I C -0.063 176.146 176.117 0.153 0.000 1.078 85 I CA -0.064 61.290 61.300 0.089 0.000 1.292 85 I CB 0.772 38.822 38.000 0.082 0.000 1.423 85 I HN 0.232 nan 8.210 nan 0.000 0.493 86 V N 6.907 126.921 119.914 0.166 0.000 2.925 86 V HA 0.620 4.740 4.120 -0.000 0.000 0.311 86 V C 0.093 176.348 176.094 0.268 0.000 1.104 86 V CA -0.384 62.072 62.300 0.259 0.000 0.954 86 V CB 2.606 34.596 31.823 0.278 0.000 1.022 86 V HN 0.865 nan 8.190 nan 0.000 0.427 87 T N 3.340 118.087 114.554 0.322 0.000 2.918 87 T HA 0.636 4.986 4.350 -0.000 0.000 0.283 87 T C 1.377 176.240 174.700 0.271 0.000 1.001 87 T CA 0.176 62.453 62.100 0.294 0.000 1.041 87 T CB 1.573 70.583 68.868 0.236 0.000 1.028 87 T HN 1.424 nan 8.240 nan 0.000 0.511 88 A N 2.198 125.217 122.820 0.331 0.000 1.881 88 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 88 A C 2.716 180.384 177.584 0.141 0.000 1.215 88 A CA 2.915 55.127 52.037 0.291 0.000 0.648 88 A CB -1.759 17.506 19.000 0.442 0.000 0.832 88 A HN 1.521 nan 8.150 nan 0.000 0.455 89 A N -0.860 121.976 122.820 0.028 0.000 1.923 89 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 89 A C 1.761 179.229 177.584 -0.194 0.000 1.258 89 A CA 1.992 53.929 52.037 -0.166 0.000 0.670 89 A CB -1.241 17.511 19.000 -0.412 0.000 0.834 89 A HN 0.760 nan 8.150 nan 0.000 0.470 90 H N -1.183 117.965 119.070 0.129 0.000 2.592 90 H HA 0.438 4.994 4.556 -0.000 0.000 0.291 90 H C -0.084 175.355 175.328 0.185 0.000 1.052 90 H CA 0.237 56.384 56.048 0.166 0.000 1.175 90 H CB -0.519 29.362 29.762 0.199 0.000 1.378 90 H HN 0.347 nan 8.280 nan 0.000 0.576 91 L N 0.755 122.060 121.223 0.136 0.000 2.309 91 L HA 0.581 4.921 4.340 -0.000 0.000 0.261 91 L C 0.051 176.974 176.870 0.089 0.000 1.021 91 L CA -1.077 53.761 54.840 -0.003 0.000 0.823 91 L CB 2.096 43.922 42.059 -0.387 0.000 1.366 91 L HN -0.059 nan 8.230 nan 0.000 0.423 92 R N 0.964 121.520 120.500 0.092 0.000 2.668 92 R HA 0.473 4.813 4.340 -0.000 0.000 0.272 92 R C -1.150 175.305 176.300 0.259 0.000 1.019 92 R CA -0.961 55.278 56.100 0.231 0.000 0.894 92 R CB 2.349 32.780 30.300 0.217 0.000 1.228 92 R HN 0.590 nan 8.270 nan 0.000 0.460 93 R N 1.166 121.854 120.500 0.312 0.000 2.539 93 R HA 0.115 4.455 4.340 -0.000 0.000 0.275 93 R C 0.201 176.603 176.300 0.170 0.000 1.077 93 R CA -0.265 55.971 56.100 0.228 0.000 1.097 93 R CB 0.918 31.311 30.300 0.154 0.000 1.018 93 R HN 0.478 nan 8.270 nan 0.000 0.483 94 Q N 2.300 122.112 119.800 0.020 0.000 2.259 94 Q HA 0.091 4.431 4.340 -0.000 0.000 0.249 94 Q C -0.836 175.218 176.000 0.090 0.000 0.914 94 Q CA -0.148 55.663 55.803 0.013 0.000 0.904 94 Q CB 0.819 29.409 28.738 -0.247 0.000 1.213 94 Q HN 0.516 nan 8.270 nan 0.000 0.428 95 E N 0.000 120.292 120.200 0.153 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.453 56.400 0.088 0.000 0.976 95 E CB 0.000 29.730 29.700 0.049 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440