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 3cwb_1_T DATA FIRST_RESID 1 DATA SEQUENCE GIHFGNLARV RHIITYSLSP FEQRAIPNIF SDALPNVWRR FSSQVFKVAP DATA SEQUENCE PFLGAYLLYS WGTQEFERLK RKNPADYEN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.821 174.900 -0.131 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 2 I N -1.184 119.304 120.570 -0.136 0.000 2.396 2 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 2 I C 0.655 176.661 176.117 -0.184 0.000 1.056 2 I CA -0.560 60.684 61.300 -0.093 0.000 1.365 2 I CB 0.772 38.757 38.000 -0.026 0.000 1.407 2 I HN -0.121 nan 8.210 nan 0.000 0.509 3 H N 5.281 124.320 119.070 -0.051 0.000 2.855 3 H HA 0.313 4.869 4.556 0.000 0.000 0.259 3 H C -0.141 175.186 175.328 -0.002 0.000 0.972 3 H CA -0.001 56.000 56.048 -0.078 0.000 1.213 3 H CB 0.506 30.157 29.762 -0.185 0.000 1.451 3 H HN 0.590 nan 8.280 nan 0.000 0.484 4 F N 1.311 121.322 119.950 0.103 0.000 2.439 4 F HA 0.277 4.804 4.527 -0.000 0.000 0.356 4 F C 1.264 177.082 175.800 0.030 0.000 1.161 4 F CA 0.376 58.409 58.000 0.056 0.000 1.151 4 F CB 0.721 39.744 39.000 0.039 0.000 1.222 4 F HN 0.314 nan 8.300 nan 0.000 0.558 5 G N 2.611 111.570 108.800 0.264 0.000 3.006 5 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.195 5 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.195 5 G C 0.750 175.706 174.900 0.094 0.000 1.034 5 G CA -0.500 44.674 45.100 0.124 0.000 0.807 5 G HN 0.486 nan 8.290 nan 0.000 0.469 6 N N 0.907 119.670 118.700 0.106 0.000 2.280 6 N HA 0.258 4.998 4.740 -0.000 0.000 0.192 6 N C 2.089 177.652 175.510 0.089 0.000 1.109 6 N CA 0.187 53.283 53.050 0.076 0.000 0.855 6 N CB 0.396 38.915 38.487 0.053 0.000 0.974 6 N HN 0.447 nan 8.380 nan 0.000 0.482 7 L N 0.716 122.009 121.223 0.118 0.000 1.900 7 L HA -0.094 4.246 4.340 -0.000 0.000 0.230 7 L C 1.085 177.992 176.870 0.061 0.000 1.089 7 L CA 1.234 56.133 54.840 0.099 0.000 0.807 7 L CB -0.375 41.759 42.059 0.126 0.000 0.895 7 L HN 0.093 nan 8.230 nan 0.000 0.430 8 A N -1.169 121.682 122.820 0.051 0.000 2.532 8 A HA 0.585 4.905 4.320 -0.000 0.000 0.290 8 A C -0.768 176.826 177.584 0.018 0.000 1.143 8 A CA -0.593 51.462 52.037 0.030 0.000 0.728 8 A CB 1.350 20.364 19.000 0.024 0.000 1.317 8 A HN 0.276 nan 8.150 nan 0.000 0.414 9 R N 0.811 121.315 120.500 0.006 0.000 2.198 9 R HA 0.563 4.903 4.340 -0.000 0.000 0.339 9 R C -1.558 174.731 176.300 -0.018 0.000 1.020 9 R CA -0.083 56.011 56.100 -0.009 0.000 0.864 9 R CB 0.485 30.779 30.300 -0.010 0.000 1.105 9 R HN 0.487 nan 8.270 nan 0.000 0.463 10 V N 5.124 125.019 119.914 -0.032 0.000 2.555 10 V HA 0.562 4.682 4.120 -0.000 0.000 0.302 10 V C -0.039 176.000 176.094 -0.092 0.000 1.038 10 V CA -0.847 61.428 62.300 -0.041 0.000 0.887 10 V CB 1.943 33.748 31.823 -0.029 0.000 0.991 10 V HN 0.761 nan 8.190 nan 0.000 0.434 11 R N 1.542 121.973 120.500 -0.114 0.000 2.621 11 R HA 0.561 4.901 4.340 -0.000 0.000 0.284 11 R C -0.806 175.359 176.300 -0.226 0.000 0.998 11 R CA -0.986 54.935 56.100 -0.299 0.000 0.895 11 R CB 1.385 31.415 30.300 -0.450 0.000 1.195 11 R HN 1.032 nan 8.270 nan 0.000 0.450 12 H N 1.011 120.072 119.070 -0.016 0.000 2.889 12 H HA -0.144 4.412 4.556 -0.000 0.000 0.324 12 H C -0.851 174.464 175.328 -0.022 0.000 1.274 12 H CA 0.453 56.491 56.048 -0.017 0.000 1.176 12 H CB -1.363 28.394 29.762 -0.009 0.000 1.479 12 H HN 0.398 nan 8.280 nan 0.000 0.438 13 I N 1.529 122.118 120.570 0.033 0.000 2.466 13 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 13 I C 0.186 176.271 176.117 -0.053 0.000 1.026 13 I CA -0.734 60.569 61.300 0.005 0.000 1.078 13 I CB 1.765 39.763 38.000 -0.003 0.000 1.249 13 I HN 0.135 nan 8.210 nan 0.000 0.429 14 I N 5.386 125.905 120.570 -0.085 0.000 2.377 14 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 14 I C -0.103 175.823 176.117 -0.318 0.000 0.987 14 I CA -0.365 60.793 61.300 -0.237 0.000 1.185 14 I CB 2.138 39.962 38.000 -0.294 0.000 1.341 14 I HN 0.560 nan 8.210 nan 0.000 0.455 15 T N 2.078 116.395 114.554 -0.395 0.000 2.893 15 T HA 0.684 5.034 4.350 -0.000 0.000 0.293 15 T C -1.067 173.434 174.700 -0.331 0.000 1.027 15 T CA -0.797 61.149 62.100 -0.256 0.000 0.988 15 T CB 1.410 70.225 68.868 -0.087 0.000 1.043 15 T HN 0.279 nan 8.240 nan 0.000 0.461 16 Y N 0.371 120.672 120.300 0.003 0.000 2.462 16 Y HA 0.780 5.330 4.550 0.000 0.000 0.346 16 Y C 0.250 176.152 175.900 0.002 0.000 0.976 16 Y CA -1.163 56.939 58.100 0.003 0.000 1.044 16 Y CB 2.264 40.727 38.460 0.005 0.000 1.230 16 Y HN 1.031 nan 8.280 nan 0.000 0.455 17 S N 2.113 117.909 115.700 0.160 0.000 2.596 17 S HA 0.840 5.310 4.470 -0.000 0.000 0.270 17 S C -1.558 173.085 174.600 0.071 0.000 1.155 17 S CA -1.130 57.124 58.200 0.091 0.000 0.827 17 S CB 1.688 64.921 63.200 0.056 0.000 1.130 17 S HN 0.552 nan 8.310 nan 0.000 0.467 18 L N 1.169 122.420 121.223 0.047 0.000 2.342 18 L HA 0.654 4.994 4.340 -0.000 0.000 0.271 18 L C 0.614 177.504 176.870 0.034 0.000 1.008 18 L CA -0.971 53.895 54.840 0.043 0.000 0.818 18 L CB 1.888 43.969 42.059 0.037 0.000 1.296 18 L HN 0.847 nan 8.230 nan 0.000 0.427 19 S N 1.521 117.252 115.700 0.053 0.000 2.554 19 S HA 0.047 4.517 4.470 -0.000 0.000 0.290 19 S C -1.617 172.991 174.600 0.013 0.000 1.309 19 S CA -0.547 57.693 58.200 0.066 0.000 1.047 19 S CB 0.761 64.048 63.200 0.144 0.000 0.828 19 S HN 0.436 nan 8.310 nan 0.000 0.509 20 P HA -0.008 nan 4.420 nan 0.000 0.217 20 P C 0.816 177.982 177.300 -0.223 0.000 1.150 20 P CA 1.169 64.133 63.100 -0.227 0.000 0.832 20 P CB -0.031 31.412 31.700 -0.428 0.000 0.787 21 F N 0.038 119.995 119.950 0.012 0.000 2.408 21 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 21 F C 2.040 177.847 175.800 0.011 0.000 1.090 21 F CA 1.035 59.042 58.000 0.011 0.000 1.427 21 F CB -0.723 38.284 39.000 0.010 0.000 1.070 21 F HN -0.009 nan 8.300 nan 0.000 0.549 22 E N 0.156 120.445 120.200 0.147 0.000 2.340 22 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 22 E C 0.770 177.402 176.600 0.053 0.000 0.996 22 E CA 0.181 56.638 56.400 0.096 0.000 0.869 22 E CB -0.051 29.696 29.700 0.079 0.000 0.835 22 E HN 0.555 nan 8.360 nan 0.000 0.493 23 Q N 0.132 119.948 119.800 0.027 0.000 2.333 23 Q HA 0.481 4.821 4.340 -0.000 0.000 0.266 23 Q C -0.164 175.836 176.000 0.001 0.000 1.053 23 Q CA -0.903 54.906 55.803 0.011 0.000 0.890 23 Q CB 1.495 30.234 28.738 0.002 0.000 1.337 23 Q HN -0.236 nan 8.270 nan 0.000 0.474 24 R N -0.010 120.492 120.500 0.004 0.000 2.490 24 R HA 0.248 4.588 4.340 -0.000 0.000 0.280 24 R C 0.865 177.159 176.300 -0.009 0.000 1.077 24 R CA 0.538 56.641 56.100 0.004 0.000 1.065 24 R CB 0.969 31.277 30.300 0.013 0.000 1.003 24 R HN 0.900 nan 8.270 nan 0.000 0.470 25 A N 4.134 126.949 122.820 -0.008 0.000 1.859 25 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 25 A C 0.756 178.332 177.584 -0.013 0.000 1.242 25 A CA 1.428 53.456 52.037 -0.015 0.000 0.661 25 A CB -0.363 18.635 19.000 -0.003 0.000 0.842 25 A HN 0.602 nan 8.150 nan 0.000 0.455 26 I N 0.446 121.014 120.570 -0.002 0.000 2.468 26 I HA 0.407 4.577 4.170 -0.000 0.000 0.285 26 I C -2.590 173.531 176.117 0.007 0.000 1.039 26 I CA -1.610 59.687 61.300 -0.004 0.000 1.074 26 I CB 2.292 40.286 38.000 -0.009 0.000 1.228 26 I HN 0.235 nan 8.210 nan 0.000 0.436 27 P HA 0.446 nan 4.420 nan 0.000 0.292 27 P C -0.861 176.452 177.300 0.021 0.000 1.308 27 P CA -0.557 62.555 63.100 0.020 0.000 0.933 27 P CB 1.374 33.084 31.700 0.017 0.000 1.217 28 N N 1.038 119.767 118.700 0.047 0.000 2.725 28 N HA -0.150 4.590 4.740 -0.000 0.000 0.251 28 N C 1.162 176.689 175.510 0.028 0.000 1.031 28 N CA 0.436 53.523 53.050 0.062 0.000 0.720 28 N CB -1.642 36.869 38.487 0.041 0.000 0.930 28 N HN 0.509 nan 8.380 nan 0.000 0.543 29 I N -1.386 119.187 120.570 0.005 0.000 2.399 29 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 29 I C 1.467 177.289 176.117 -0.492 0.000 1.146 29 I CA 1.659 62.812 61.300 -0.245 0.000 1.412 29 I CB -0.277 37.518 38.000 -0.342 0.000 1.076 29 I HN 0.125 nan 8.210 nan 0.000 0.432 30 F N -0.211 119.743 119.950 0.008 0.000 2.592 30 F HA 0.012 4.539 4.527 -0.000 0.000 0.280 30 F C 2.646 178.445 175.800 -0.001 0.000 1.083 30 F CA 0.594 58.595 58.000 0.002 0.000 1.365 30 F CB -0.536 38.462 39.000 -0.005 0.000 1.100 30 F HN -0.078 nan 8.300 nan 0.000 0.633 31 S N -1.324 114.482 115.700 0.176 0.000 2.522 31 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 31 S C 1.034 175.667 174.600 0.053 0.000 0.986 31 S CA 1.463 59.720 58.200 0.095 0.000 0.929 31 S CB -0.029 63.217 63.200 0.077 0.000 0.769 31 S HN 0.430 nan 8.310 nan 0.000 0.529 32 D N 0.004 120.426 120.400 0.037 0.000 2.119 32 D HA 0.386 5.026 4.640 -0.000 0.000 0.311 32 D C 1.761 178.062 176.300 0.002 0.000 1.155 32 D CA 0.575 54.587 54.000 0.020 0.000 1.036 32 D CB -0.498 40.313 40.800 0.019 0.000 1.855 32 D HN 0.207 nan 8.370 nan 0.000 0.523 33 A N 1.809 124.611 122.820 -0.030 0.000 1.827 33 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 33 A C 2.199 179.757 177.584 -0.044 0.000 1.212 33 A CA 1.447 53.452 52.037 -0.054 0.000 0.624 33 A CB -1.245 17.688 19.000 -0.112 0.000 0.853 33 A HN 0.306 nan 8.150 nan 0.000 0.450 34 L N 0.333 121.495 121.223 -0.101 0.000 1.978 34 L HA -0.172 4.168 4.340 -0.000 0.000 0.218 34 L C -0.206 176.694 176.870 0.050 0.000 1.075 34 L CA 2.633 57.445 54.840 -0.047 0.000 0.767 34 L CB -2.199 39.792 42.059 -0.114 0.000 0.890 34 L HN 0.344 nan 8.230 nan 0.000 0.434 35 P HA -0.187 nan 4.420 nan 0.000 0.221 35 P C 0.909 178.288 177.300 0.132 0.000 1.141 35 P CA 1.541 64.685 63.100 0.073 0.000 0.794 35 P CB -0.129 31.592 31.700 0.035 0.000 0.764 36 N N -1.007 117.753 118.700 0.101 0.000 2.432 36 N HA -0.006 4.734 4.740 -0.000 0.000 0.174 36 N C 1.807 177.385 175.510 0.113 0.000 1.037 36 N CA 0.473 53.582 53.050 0.098 0.000 0.892 36 N CB -0.256 38.263 38.487 0.054 0.000 1.049 36 N HN -0.002 nan 8.380 nan 0.000 0.442 37 V N 1.281 121.261 119.914 0.109 0.000 2.392 37 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 37 V C 2.129 178.330 176.094 0.179 0.000 1.059 37 V CA 1.416 63.785 62.300 0.115 0.000 1.051 37 V CB -0.496 31.386 31.823 0.099 0.000 0.658 37 V HN 0.492 nan 8.190 nan 0.000 0.455 38 W N 1.613 122.932 121.300 0.033 0.000 2.381 38 W HA -0.204 4.456 4.660 -0.000 0.000 0.323 38 W C 2.709 179.267 176.519 0.065 0.000 1.194 38 W CA 2.047 59.405 57.345 0.022 0.000 1.296 38 W CB -0.623 28.814 29.460 -0.039 0.000 1.175 38 W HN 0.154 nan 8.180 nan 0.000 0.465 39 R N 0.582 121.221 120.500 0.232 0.000 2.224 39 R HA -0.306 4.034 4.340 -0.000 0.000 0.251 39 R C 2.480 178.778 176.300 -0.002 0.000 1.123 39 R CA 3.031 59.200 56.100 0.115 0.000 0.944 39 R CB -0.725 29.651 30.300 0.127 0.000 0.910 39 R HN 0.220 nan 8.270 nan 0.000 0.440 40 R N -0.551 119.964 120.500 0.026 0.000 2.103 40 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 40 R C 2.363 178.665 176.300 0.003 0.000 1.132 40 R CA 2.090 58.196 56.100 0.010 0.000 0.925 40 R CB -0.850 29.462 30.300 0.019 0.000 0.842 40 R HN 0.372 nan 8.270 nan 0.000 0.430 41 F N 1.629 121.448 119.950 -0.219 0.000 2.063 41 F HA -0.339 4.188 4.527 -0.000 0.000 0.298 41 F C 2.510 178.096 175.800 -0.355 0.000 1.109 41 F CA 1.636 59.457 58.000 -0.298 0.000 1.212 41 F CB -0.110 38.654 39.000 -0.393 0.000 0.973 41 F HN -0.020 nan 8.300 nan 0.000 0.480 42 S N 0.201 115.824 115.700 -0.128 0.000 2.365 42 S HA -0.282 4.188 4.470 -0.000 0.000 0.221 42 S C 2.149 176.769 174.600 0.033 0.000 1.037 42 S CA 2.023 60.131 58.200 -0.154 0.000 1.060 42 S CB -0.728 62.298 63.200 -0.290 0.000 0.974 42 S HN 0.665 nan 8.310 nan 0.000 0.427 43 S N 0.847 116.546 115.700 -0.001 0.000 2.420 43 S HA -0.127 4.343 4.470 -0.000 0.000 0.237 43 S C 1.634 176.250 174.600 0.026 0.000 1.023 43 S CA 0.928 59.134 58.200 0.011 0.000 0.991 43 S CB -0.339 62.859 63.200 -0.003 0.000 0.792 43 S HN 0.391 nan 8.310 nan 0.000 0.488 44 Q N 0.077 119.877 119.800 0.000 0.000 2.391 44 Q HA 0.289 4.629 4.340 -0.000 0.000 0.211 44 Q C 2.295 178.249 176.000 -0.076 0.000 0.908 44 Q CA 0.544 56.318 55.803 -0.048 0.000 0.920 44 Q CB -0.493 28.178 28.738 -0.111 0.000 1.056 44 Q HN 0.505 nan 8.270 nan 0.000 0.523 45 V N 0.331 120.213 119.914 -0.054 0.000 2.688 45 V HA -0.184 3.936 4.120 -0.000 0.000 0.256 45 V C 1.342 177.362 176.094 -0.123 0.000 1.084 45 V CA 1.366 63.588 62.300 -0.129 0.000 1.103 45 V CB -0.466 31.361 31.823 0.007 0.000 0.688 45 V HN 0.197 nan 8.190 nan 0.000 0.480 46 F N -0.229 119.676 119.950 -0.075 0.000 2.811 46 F HA 0.139 4.666 4.527 -0.000 0.000 0.301 46 F C 2.142 177.900 175.800 -0.071 0.000 1.151 46 F CA 0.801 58.768 58.000 -0.056 0.000 1.412 46 F CB 0.191 39.172 39.000 -0.031 0.000 1.113 46 F HN 0.116 nan 8.300 nan 0.000 0.579 47 K N -1.299 119.109 120.400 0.014 0.000 2.350 47 K HA 0.100 4.420 4.320 -0.000 0.000 0.196 47 K C 1.768 178.286 176.600 -0.136 0.000 1.084 47 K CA 0.324 56.589 56.287 -0.037 0.000 0.967 47 K CB 0.260 32.738 32.500 -0.036 0.000 0.950 47 K HN -0.023 nan 8.250 nan 0.000 0.512 48 V N 1.352 121.134 119.914 -0.220 0.000 2.278 48 V HA -0.126 3.994 4.120 -0.000 0.000 0.238 48 V C 2.206 178.021 176.094 -0.465 0.000 1.039 48 V CA 2.001 64.060 62.300 -0.401 0.000 1.017 48 V CB -0.507 31.043 31.823 -0.455 0.000 0.657 48 V HN 0.310 nan 8.190 nan 0.000 0.462 49 A N 0.700 123.299 122.820 -0.369 0.000 1.881 49 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 49 A C 0.450 177.956 177.584 -0.130 0.000 1.215 49 A CA 2.759 54.649 52.037 -0.246 0.000 0.648 49 A CB -2.263 16.597 19.000 -0.233 0.000 0.832 49 A HN 0.524 nan 8.150 nan 0.000 0.455 50 P HA -0.239 nan 4.420 nan 0.000 0.212 50 P C -1.256 176.053 177.300 0.015 0.000 1.128 50 P CA 3.076 66.133 63.100 -0.072 0.000 0.961 50 P CB -1.005 30.653 31.700 -0.070 0.000 0.782 51 P HA -0.185 nan 4.420 nan 0.000 0.218 51 P C 1.598 179.064 177.300 0.276 0.000 1.148 51 P CA 1.679 64.852 63.100 0.122 0.000 0.822 51 P CB -0.568 31.194 31.700 0.105 0.000 0.784 52 F N -0.503 119.441 119.950 -0.010 0.000 2.075 52 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 52 F C 2.598 178.430 175.800 0.054 0.000 1.113 52 F CA 0.170 58.178 58.000 0.012 0.000 1.218 52 F CB -0.751 38.240 39.000 -0.015 0.000 0.984 52 F HN -0.163 nan 8.300 nan 0.000 0.472 53 L N 0.729 122.094 121.223 0.236 0.000 2.013 53 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 53 L C 2.525 179.503 176.870 0.181 0.000 1.073 53 L CA 2.161 57.094 54.840 0.154 0.000 0.753 53 L CB -1.280 40.811 42.059 0.054 0.000 0.890 53 L HN 0.115 nan 8.230 nan 0.000 0.432 54 G N -1.243 107.640 108.800 0.137 0.000 2.503 54 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.221 54 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.221 54 G C 1.548 176.524 174.900 0.127 0.000 1.131 54 G CA 1.063 46.229 45.100 0.111 0.000 0.756 54 G HN 0.670 nan 8.290 nan 0.000 0.572 55 A N 0.065 122.970 122.820 0.142 0.000 1.832 55 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 55 A C 2.138 179.820 177.584 0.164 0.000 1.200 55 A CA 1.650 53.754 52.037 0.110 0.000 0.610 55 A CB -0.968 18.054 19.000 0.037 0.000 0.842 55 A HN 0.439 nan 8.150 nan 0.000 0.444 56 Y N 0.848 121.202 120.300 0.090 0.000 2.062 56 Y HA -0.361 4.189 4.550 -0.000 0.000 0.273 56 Y C 2.030 178.022 175.900 0.154 0.000 1.206 56 Y CA 2.327 60.513 58.100 0.144 0.000 1.125 56 Y CB -0.505 38.017 38.460 0.103 0.000 0.951 56 Y HN 0.278 nan 8.280 nan 0.000 0.501 57 L N -1.004 120.390 121.223 0.285 0.000 1.933 57 L HA -0.293 4.047 4.340 -0.000 0.000 0.220 57 L C 2.462 179.405 176.870 0.122 0.000 1.078 57 L CA 1.539 56.490 54.840 0.186 0.000 0.773 57 L CB -1.255 40.899 42.059 0.158 0.000 0.890 57 L HN 0.355 nan 8.230 nan 0.000 0.434 58 L N -0.745 120.560 121.223 0.136 0.000 2.103 58 L HA -0.316 4.024 4.340 -0.000 0.000 0.215 58 L C 2.507 179.516 176.870 0.231 0.000 1.080 58 L CA 1.961 56.908 54.840 0.178 0.000 0.764 58 L CB -0.876 41.259 42.059 0.125 0.000 0.890 58 L HN 0.326 nan 8.230 nan 0.000 0.435 59 Y N -0.211 120.084 120.300 -0.009 0.000 2.114 59 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 59 Y C 2.598 178.442 175.900 -0.093 0.000 1.143 59 Y CA 1.759 59.810 58.100 -0.082 0.000 1.135 59 Y CB -0.993 37.350 38.460 -0.194 0.000 0.980 59 Y HN 0.258 nan 8.280 nan 0.000 0.499 60 S N 0.094 115.506 115.700 -0.479 0.000 2.359 60 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 60 S C 1.619 176.097 174.600 -0.203 0.000 1.035 60 S CA 1.370 59.252 58.200 -0.530 0.000 1.018 60 S CB -0.996 61.974 63.200 -0.382 0.000 0.876 60 S HN 0.760 nan 8.310 nan 0.000 0.448 61 W N 2.435 123.641 121.300 -0.156 0.000 2.329 61 W HA -0.132 4.528 4.660 -0.000 0.000 0.324 61 W C 2.381 178.868 176.519 -0.052 0.000 1.222 61 W CA 1.682 58.982 57.345 -0.075 0.000 1.270 61 W CB -1.259 28.181 29.460 -0.033 0.000 1.167 61 W HN 0.258 nan 8.180 nan 0.000 0.467 62 G N -0.399 108.381 108.800 -0.034 0.000 2.556 62 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.220 62 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.220 62 G C 1.463 176.170 174.900 -0.323 0.000 1.156 62 G CA 1.989 46.902 45.100 -0.311 0.000 0.766 62 G HN 0.371 nan 8.290 nan 0.000 0.583 63 T N 0.290 114.719 114.554 -0.207 0.000 2.701 63 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 63 T C 2.513 177.118 174.700 -0.158 0.000 1.040 63 T CA 1.657 63.671 62.100 -0.143 0.000 1.147 63 T CB -0.220 68.484 68.868 -0.273 0.000 0.865 63 T HN 0.385 nan 8.240 nan 0.000 0.426 64 Q N 0.142 119.791 119.800 -0.252 0.000 2.135 64 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 64 Q C 2.332 178.175 176.000 -0.263 0.000 0.981 64 Q CA 1.640 57.311 55.803 -0.219 0.000 0.856 64 Q CB -0.120 28.508 28.738 -0.185 0.000 0.902 64 Q HN 0.454 nan 8.270 nan 0.000 0.425 65 E N 0.145 120.065 120.200 -0.466 0.000 2.150 65 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 65 E C 1.434 177.886 176.600 -0.246 0.000 0.985 65 E CA 0.837 56.947 56.400 -0.484 0.000 0.814 65 E CB -0.209 28.870 29.700 -1.035 0.000 0.752 65 E HN 0.322 nan 8.360 nan 0.000 0.466 66 F N 1.350 121.095 119.950 -0.342 0.000 2.128 66 F HA -0.011 4.516 4.527 0.000 0.000 0.295 66 F C 1.934 177.644 175.800 -0.151 0.000 1.100 66 F CA 1.389 59.261 58.000 -0.213 0.000 1.260 66 F CB -0.206 38.687 39.000 -0.179 0.000 1.009 66 F HN -0.020 nan 8.300 nan 0.000 0.476 67 E N 0.429 120.468 120.200 -0.268 0.000 2.204 67 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 67 E C 2.343 178.789 176.600 -0.258 0.000 0.990 67 E CA 0.711 56.920 56.400 -0.318 0.000 0.821 67 E CB -0.461 29.140 29.700 -0.164 0.000 0.750 67 E HN 0.461 nan 8.360 nan 0.000 0.477 68 R N 0.402 120.778 120.500 -0.206 0.000 2.062 68 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 68 R C 2.311 178.517 176.300 -0.156 0.000 1.128 68 R CA 0.612 56.620 56.100 -0.153 0.000 0.960 68 R CB -0.178 30.045 30.300 -0.128 0.000 0.855 68 R HN 0.130 nan 8.270 nan 0.000 0.432 69 L N 0.831 121.946 121.223 -0.181 0.000 2.549 69 L HA -0.090 4.250 4.340 -0.000 0.000 0.229 69 L C 2.003 178.762 176.870 -0.186 0.000 1.158 69 L CA 0.934 55.684 54.840 -0.149 0.000 0.842 69 L CB -0.072 41.925 42.059 -0.103 0.000 0.952 69 L HN 0.188 nan 8.230 nan 0.000 0.452 70 K N -0.592 119.651 120.400 -0.262 0.000 2.211 70 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 70 K C 0.766 177.281 176.600 -0.141 0.000 1.052 70 K CA -0.027 56.115 56.287 -0.242 0.000 0.973 70 K CB 0.293 32.590 32.500 -0.338 0.000 0.766 70 K HN 0.168 nan 8.250 nan 0.000 0.466 71 R N 2.443 122.869 120.500 -0.123 0.000 2.863 71 R HA 0.022 4.362 4.340 -0.000 0.000 0.273 71 R C 0.348 176.618 176.300 -0.050 0.000 1.057 71 R CA 0.326 56.382 56.100 -0.075 0.000 1.191 71 R CB 0.016 30.275 30.300 -0.069 0.000 1.104 71 R HN 0.197 nan 8.270 nan 0.000 0.519 72 K N 0.308 120.698 120.400 -0.016 0.000 2.138 72 K HA 0.286 4.606 4.320 -0.000 0.000 0.263 72 K C -0.424 176.160 176.600 -0.028 0.000 0.965 72 K CA -0.750 55.538 56.287 0.002 0.000 0.868 72 K CB 1.122 33.688 32.500 0.111 0.000 1.083 72 K HN 0.234 nan 8.250 nan 0.000 0.443 73 N N 3.745 122.389 118.700 -0.093 0.000 2.420 73 N HA 0.144 4.884 4.740 -0.000 0.000 0.249 73 N C -1.585 173.825 175.510 -0.166 0.000 1.033 73 N CA -2.267 50.717 53.050 -0.110 0.000 0.944 73 N CB 1.046 39.462 38.487 -0.118 0.000 1.113 73 N HN 0.445 nan 8.380 nan 0.000 0.502 74 P HA -0.241 nan 4.420 nan 0.000 0.217 74 P C 0.701 177.947 177.300 -0.091 0.000 1.151 74 P CA 1.067 64.147 63.100 -0.032 0.000 0.849 74 P CB 0.062 31.771 31.700 0.016 0.000 0.787 75 A N -0.061 122.699 122.820 -0.099 0.000 2.245 75 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 75 A C 1.793 179.297 177.584 -0.133 0.000 1.171 75 A CA 1.658 53.642 52.037 -0.088 0.000 0.688 75 A CB -0.936 18.022 19.000 -0.070 0.000 0.781 75 A HN 0.190 nan 8.150 nan 0.000 0.479 76 D N -2.418 117.816 120.400 -0.277 0.000 2.392 76 D HA 0.076 4.716 4.640 -0.000 0.000 0.206 76 D C 0.590 176.733 176.300 -0.262 0.000 1.046 76 D CA 0.616 54.407 54.000 -0.349 0.000 0.865 76 D CB 0.069 40.523 40.800 -0.576 0.000 0.969 76 D HN 0.751 nan 8.370 nan 0.000 0.509 77 Y N 0.647 120.943 120.300 -0.008 0.000 2.481 77 Y HA 0.237 4.787 4.550 -0.000 0.000 0.247 77 Y C 1.523 177.419 175.900 -0.007 0.000 1.151 77 Y CA -0.213 57.883 58.100 -0.008 0.000 1.238 77 Y CB 0.809 39.263 38.460 -0.009 0.000 1.179 77 Y HN -0.188 nan 8.280 nan 0.000 0.524 78 E N 0.999 121.260 120.200 0.102 0.000 2.494 78 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 78 E C -0.225 176.403 176.600 0.047 0.000 1.074 78 E CA 0.076 56.514 56.400 0.063 0.000 0.867 78 E CB -0.044 29.675 29.700 0.031 0.000 0.924 78 E HN 0.606 nan 8.360 nan 0.000 0.502 79 N N 0.000 118.735 118.700 0.058 0.000 1.763 79 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 79 N CA 0.000 53.075 53.050 0.042 0.000 0.885 79 N CB 0.000 38.506 38.487 0.032 0.000 1.341 79 N HN 0.000 nan 8.380 nan 0.000 0.667