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 2wrk_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.033 0.000 1.155 2 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 3 I N 0.499 121.051 120.570 -0.031 0.000 2.742 3 I HA 0.251 4.421 4.170 0.000 0.000 0.287 3 I C 0.793 176.898 176.117 -0.020 0.000 1.186 3 I CA 0.058 61.345 61.300 -0.023 0.000 1.417 3 I CB 0.068 38.053 38.000 -0.025 0.000 1.377 3 I HN 0.469 nan 8.210 nan 0.000 0.556 4 T N 2.498 117.044 114.554 -0.014 0.000 2.868 4 T HA 0.269 4.619 4.350 0.000 0.000 0.292 4 T C 0.880 175.574 174.700 -0.010 0.000 1.028 4 T CA -0.622 61.471 62.100 -0.012 0.000 1.059 4 T CB 1.541 70.404 68.868 -0.008 0.000 0.991 4 T HN 0.746 nan 8.240 nan 0.000 0.531 5 K N 0.828 121.222 120.400 -0.009 0.000 2.103 5 K HA -0.153 4.167 4.320 0.000 0.000 0.207 5 K C 2.289 178.886 176.600 -0.004 0.000 1.048 5 K CA 1.964 58.246 56.287 -0.007 0.000 0.930 5 K CB -0.072 32.424 32.500 -0.007 0.000 0.716 5 K HN 0.743 nan 8.250 nan 0.000 0.444 6 E N 0.792 120.990 120.200 -0.002 0.000 2.028 6 E HA -0.185 4.165 4.350 0.000 0.000 0.190 6 E C 2.077 178.679 176.600 0.003 0.000 0.984 6 E CA 0.741 57.141 56.400 0.001 0.000 0.800 6 E CB -0.062 29.638 29.700 0.001 0.000 0.758 6 E HN 0.303 nan 8.360 nan 0.000 0.448 7 E N 1.457 121.658 120.200 0.002 0.000 2.130 7 E HA -0.279 4.071 4.350 0.000 0.000 0.196 7 E C 2.069 178.674 176.600 0.008 0.000 0.998 7 E CA 1.332 57.736 56.400 0.006 0.000 0.806 7 E CB 0.045 29.746 29.700 0.001 0.000 0.738 7 E HN 0.039 nan 8.360 nan 0.000 0.459 8 K N -0.338 120.063 120.400 0.001 0.000 2.155 8 K HA -0.158 4.162 4.320 0.000 0.000 0.203 8 K C 2.193 178.797 176.600 0.007 0.000 1.052 8 K CA 1.021 57.307 56.287 -0.001 0.000 0.948 8 K CB 0.183 32.677 32.500 -0.010 0.000 0.728 8 K HN 0.037 nan 8.250 nan 0.000 0.448 9 Q N 1.262 121.066 119.800 0.007 0.000 1.990 9 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 9 Q C 1.932 177.945 176.000 0.021 0.000 0.980 9 Q CA 1.864 57.673 55.803 0.010 0.000 0.832 9 Q CB -0.527 28.215 28.738 0.006 0.000 0.897 9 Q HN 0.300 nan 8.270 nan 0.000 0.427 10 K N 0.797 121.210 120.400 0.021 0.000 2.163 10 K HA -0.190 4.130 4.320 0.000 0.000 0.210 10 K C 1.747 178.380 176.600 0.055 0.000 1.048 10 K CA 2.081 58.385 56.287 0.028 0.000 0.928 10 K CB -0.762 31.753 32.500 0.024 0.000 0.716 10 K HN 0.054 nan 8.250 nan 0.000 0.459 11 V N 1.028 120.987 119.914 0.075 0.000 2.232 11 V HA -0.162 3.958 4.120 0.000 0.000 0.239 11 V C 2.421 178.611 176.094 0.159 0.000 1.040 11 V CA 1.903 64.293 62.300 0.150 0.000 0.996 11 V CB -0.519 31.360 31.823 0.093 0.000 0.638 11 V HN 0.349 nan 8.190 nan 0.000 0.453 12 I N -0.028 120.589 120.570 0.079 0.000 2.121 12 I HA -0.376 3.794 4.170 0.000 0.000 0.243 12 I C 1.637 177.783 176.117 0.049 0.000 1.047 12 I CA 1.716 63.046 61.300 0.050 0.000 1.308 12 I CB -0.485 37.518 38.000 0.006 0.000 1.015 12 I HN 0.418 nan 8.210 nan 0.000 0.410 13 Q N 0.524 120.344 119.800 0.032 0.000 3.151 13 Q HA -0.027 4.313 4.340 0.000 0.000 0.277 13 Q C 0.387 176.393 176.000 0.010 0.000 1.343 13 Q CA 0.263 56.073 55.803 0.012 0.000 0.925 13 Q CB 0.210 28.953 28.738 0.007 0.000 1.771 13 Q HN 0.405 nan 8.270 nan 0.000 0.514 14 E N -1.218 118.992 120.200 0.017 0.000 2.967 14 E HA -0.000 4.350 4.350 0.000 0.000 0.287 14 E C -0.198 176.335 176.600 -0.113 0.000 1.132 14 E CA -0.089 56.272 56.400 -0.066 0.000 2.067 14 E CB -0.646 29.024 29.700 -0.050 0.000 2.121 14 E HN 0.245 nan 8.360 nan 0.000 1.046 15 F N 2.647 122.573 119.950 -0.039 0.000 2.722 15 F HA 0.377 4.904 4.527 -0.000 0.000 0.298 15 F C 1.097 176.862 175.800 -0.058 0.000 1.175 15 F CA 0.706 58.681 58.000 -0.041 0.000 1.462 15 F CB -0.455 38.521 39.000 -0.040 0.000 1.111 15 F HN 0.124 nan 8.300 nan 0.000 0.592 16 A N 0.558 123.415 122.820 0.061 0.000 2.520 16 A HA 0.091 4.412 4.320 0.000 0.000 0.235 16 A C 1.497 179.040 177.584 -0.067 0.000 1.065 16 A CA -0.311 51.691 52.037 -0.057 0.000 0.764 16 A CB 0.422 19.357 19.000 -0.108 0.000 1.002 16 A HN 0.189 nan 8.150 nan 0.000 0.502 17 R N 0.171 120.588 120.500 -0.138 0.000 2.276 17 R HA 0.162 4.502 4.340 0.000 0.000 0.196 17 R C -0.683 175.690 176.300 0.122 0.000 0.961 17 R CA 0.602 56.700 56.100 -0.002 0.000 1.024 17 R CB -0.784 29.555 30.300 0.065 0.000 0.940 17 R HN 0.856 nan 8.270 nan 0.000 0.480 18 F N -3.105 116.860 119.950 0.025 0.000 2.686 18 F HA 0.380 4.907 4.527 0.000 0.000 0.315 18 F C -3.149 172.661 175.800 0.017 0.000 1.088 18 F CA -3.281 54.729 58.000 0.017 0.000 1.034 18 F CB 0.369 39.379 39.000 0.016 0.000 1.280 18 F HN -0.267 nan 8.300 nan 0.000 0.463 19 P HA 0.263 nan 4.420 nan 0.000 0.252 19 P C 0.697 178.102 177.300 0.175 0.000 1.147 19 P CA 2.256 65.434 63.100 0.130 0.000 0.779 19 P CB 0.016 31.794 31.700 0.129 0.000 0.733 20 G N 2.156 110.969 108.800 0.022 0.000 2.173 20 G HA2 -0.155 3.805 3.960 0.000 0.000 0.174 20 G HA3 -0.155 3.805 3.960 0.000 0.000 0.174 20 G C -0.454 174.377 174.900 -0.116 0.000 1.025 20 G CA -0.380 44.743 45.100 0.038 0.000 0.706 20 G HN 0.632 nan 8.290 nan 0.000 0.499 21 D N 0.720 120.896 120.400 -0.375 0.000 2.472 21 D HA 0.537 5.177 4.640 0.000 0.000 0.234 21 D C 1.633 177.791 176.300 -0.238 0.000 1.088 21 D CA 0.254 53.932 54.000 -0.536 0.000 0.882 21 D CB 0.630 40.849 40.800 -0.968 0.000 1.037 21 D HN 0.182 nan 8.370 nan 0.000 0.520 22 T N -0.245 114.231 114.554 -0.130 0.000 3.044 22 T HA 0.233 4.583 4.350 0.000 0.000 0.255 22 T C 1.383 176.045 174.700 -0.063 0.000 1.073 22 T CA 0.449 62.504 62.100 -0.075 0.000 1.125 22 T CB 0.343 69.186 68.868 -0.040 0.000 0.908 22 T HN 0.242 nan 8.240 nan 0.000 0.480 23 G N 1.468 110.233 108.800 -0.060 0.000 3.287 23 G HA2 0.380 4.340 3.960 0.000 0.000 0.172 23 G HA3 0.380 4.340 3.960 0.000 0.000 0.172 23 G C 0.115 174.989 174.900 -0.044 0.000 1.922 23 G CA 0.350 45.426 45.100 -0.041 0.000 0.952 23 G HN 1.096 nan 8.290 nan 0.000 0.520 24 S N -2.245 113.442 115.700 -0.022 0.000 3.344 24 S HA -0.193 4.277 4.470 0.000 0.000 0.857 24 S C 1.234 175.840 174.600 0.010 0.000 1.135 24 S CA 1.071 59.272 58.200 0.002 0.000 1.051 24 S CB -1.188 61.995 63.200 -0.029 0.000 0.755 24 S HN 0.918 nan 8.310 nan 0.000 0.268 25 T N 5.549 120.135 114.554 0.053 0.000 2.516 25 T HA -0.199 4.151 4.350 0.000 0.000 0.261 25 T C 1.689 176.412 174.700 0.039 0.000 1.130 25 T CA 1.856 63.996 62.100 0.066 0.000 1.193 25 T CB -0.776 68.198 68.868 0.177 0.000 0.864 25 T HN 0.841 nan 8.240 nan 0.000 0.410 26 E N 0.413 120.652 120.200 0.064 0.000 2.239 26 E HA -0.254 4.096 4.350 0.000 0.000 0.240 26 E C 2.270 178.869 176.600 -0.002 0.000 1.079 26 E CA 2.004 58.439 56.400 0.058 0.000 0.991 26 E CB -1.162 28.598 29.700 0.101 0.000 0.863 26 E HN 0.341 nan 8.360 nan 0.000 0.491 27 V N 1.550 121.467 119.914 0.005 0.000 2.220 27 V HA -0.348 3.772 4.120 0.000 0.000 0.250 27 V C 2.599 178.633 176.094 -0.100 0.000 1.056 27 V CA 2.583 64.862 62.300 -0.035 0.000 1.016 27 V CB -0.870 30.933 31.823 -0.035 0.000 0.639 27 V HN 0.335 nan 8.190 nan 0.000 0.446 28 Q N -0.588 119.170 119.800 -0.070 0.000 2.197 28 Q HA -0.239 4.101 4.340 0.000 0.000 0.211 28 Q C 2.224 178.162 176.000 -0.103 0.000 0.993 28 Q CA 2.213 57.971 55.803 -0.075 0.000 0.883 28 Q CB -0.488 28.219 28.738 -0.051 0.000 0.916 28 Q HN 0.634 nan 8.270 nan 0.000 0.418 29 V N 0.540 120.384 119.914 -0.116 0.000 2.358 29 V HA -0.253 3.867 4.120 0.000 0.000 0.246 29 V C 2.238 178.182 176.094 -0.250 0.000 1.047 29 V CA 1.612 63.826 62.300 -0.143 0.000 1.035 29 V CB -1.071 30.683 31.823 -0.116 0.000 0.658 29 V HN 0.407 nan 8.190 nan 0.000 0.452 30 A N 0.490 123.068 122.820 -0.403 0.000 1.841 30 A HA -0.156 4.164 4.320 0.000 0.000 0.216 30 A C 2.192 179.577 177.584 -0.331 0.000 1.199 30 A CA 1.765 53.419 52.037 -0.639 0.000 0.621 30 A CB -0.738 17.645 19.000 -1.029 0.000 0.835 30 A HN 0.355 nan 8.150 nan 0.000 0.445 31 L N -0.354 120.736 121.223 -0.222 0.000 2.010 31 L HA -0.272 4.068 4.340 0.000 0.000 0.219 31 L C 2.699 179.501 176.870 -0.114 0.000 1.077 31 L CA 2.042 56.804 54.840 -0.131 0.000 0.773 31 L CB -1.619 40.384 42.059 -0.094 0.000 0.892 31 L HN 0.441 nan 8.230 nan 0.000 0.436 32 L N -0.806 120.349 121.223 -0.113 0.000 1.955 32 L HA -0.254 4.086 4.340 0.000 0.000 0.213 32 L C 2.554 179.368 176.870 -0.092 0.000 1.072 32 L CA 2.070 56.857 54.840 -0.088 0.000 0.755 32 L CB -1.186 40.827 42.059 -0.078 0.000 0.888 32 L HN 0.312 nan 8.230 nan 0.000 0.432 33 T N 0.599 115.081 114.554 -0.119 0.000 2.721 33 T HA -0.255 4.095 4.350 0.000 0.000 0.268 33 T C 1.747 176.394 174.700 -0.088 0.000 1.038 33 T CA 1.723 63.759 62.100 -0.107 0.000 1.145 33 T CB -0.418 68.363 68.868 -0.144 0.000 0.858 33 T HN 0.138 nan 8.240 nan 0.000 0.459 34 L N 1.597 122.760 121.223 -0.101 0.000 1.976 34 L HA -0.066 4.274 4.340 0.000 0.000 0.209 34 L C 2.480 179.321 176.870 -0.048 0.000 1.071 34 L CA 1.719 56.519 54.840 -0.067 0.000 0.746 34 L CB -0.678 41.341 42.059 -0.066 0.000 0.890 34 L HN 0.094 nan 8.230 nan 0.000 0.432 35 R N -0.297 120.172 120.500 -0.052 0.000 2.094 35 R HA -0.210 4.130 4.340 0.000 0.000 0.239 35 R C 2.318 178.599 176.300 -0.032 0.000 1.137 35 R CA 2.130 58.205 56.100 -0.040 0.000 0.943 35 R CB -0.858 29.416 30.300 -0.043 0.000 0.850 35 R HN 0.439 nan 8.270 nan 0.000 0.433 36 I N 1.441 121.988 120.570 -0.039 0.000 2.091 36 I HA -0.370 3.800 4.170 0.000 0.000 0.239 36 I C 1.871 177.976 176.117 -0.020 0.000 1.061 36 I CA 1.852 63.132 61.300 -0.033 0.000 1.317 36 I CB -0.611 37.364 38.000 -0.042 0.000 1.031 36 I HN 0.325 nan 8.210 nan 0.000 0.401 37 N N 0.196 118.884 118.700 -0.020 0.000 2.061 37 N HA -0.206 4.534 4.740 0.000 0.000 0.193 37 N C 1.973 177.485 175.510 0.005 0.000 1.030 37 N CA 1.002 54.047 53.050 -0.008 0.000 0.856 37 N CB -0.141 38.340 38.487 -0.010 0.000 1.023 37 N HN 0.264 nan 8.380 nan 0.000 0.424 38 R N 1.174 121.674 120.500 0.000 0.000 2.083 38 R HA -0.097 4.243 4.340 0.000 0.000 0.237 38 R C 2.339 178.660 176.300 0.035 0.000 1.137 38 R CA 0.792 56.897 56.100 0.009 0.000 0.951 38 R CB -1.173 29.121 30.300 -0.010 0.000 0.851 38 R HN 0.365 nan 8.270 nan 0.000 0.434 39 L N 0.536 121.777 121.223 0.030 0.000 1.970 39 L HA -0.231 4.109 4.340 0.000 0.000 0.212 39 L C 2.553 179.471 176.870 0.080 0.000 1.071 39 L CA 1.762 56.646 54.840 0.073 0.000 0.751 39 L CB -0.553 41.529 42.059 0.038 0.000 0.889 39 L HN 0.230 nan 8.230 nan 0.000 0.432 40 S N -0.559 115.160 115.700 0.033 0.000 2.389 40 S HA -0.318 4.152 4.470 0.000 0.000 0.231 40 S C 1.764 176.386 174.600 0.037 0.000 1.052 40 S CA 2.205 60.419 58.200 0.023 0.000 1.053 40 S CB -0.171 63.035 63.200 0.009 0.000 0.886 40 S HN 0.462 nan 8.310 nan 0.000 0.456 41 E N -0.222 120.007 120.200 0.050 0.000 2.072 41 E HA -0.063 4.287 4.350 0.000 0.000 0.190 41 E C 1.873 178.523 176.600 0.083 0.000 0.982 41 E CA 1.361 57.795 56.400 0.057 0.000 0.803 41 E CB -0.447 29.285 29.700 0.053 0.000 0.755 41 E HN 0.792 nan 8.360 nan 0.000 0.453 42 H N 0.159 119.228 119.070 -0.003 0.000 2.353 42 H HA -0.094 4.462 4.556 0.000 0.000 0.298 42 H C 1.738 177.081 175.328 0.024 0.000 1.103 42 H CA 1.929 57.955 56.048 -0.036 0.000 1.293 42 H CB -0.331 29.374 29.762 -0.094 0.000 1.372 42 H HN 0.172 nan 8.280 nan 0.000 0.501 43 L N 0.040 121.161 121.223 -0.169 0.000 2.109 43 L HA -0.078 4.262 4.340 0.000 0.000 0.207 43 L C 2.333 179.175 176.870 -0.047 0.000 1.086 43 L CA 1.177 55.917 54.840 -0.167 0.000 0.760 43 L CB -0.314 41.735 42.059 -0.017 0.000 0.910 43 L HN 0.216 nan 8.230 nan 0.000 0.437 44 K N -0.454 119.947 120.400 0.002 0.000 2.585 44 K HA -0.063 4.257 4.320 0.000 0.000 0.194 44 K C 1.304 177.920 176.600 0.026 0.000 1.037 44 K CA 0.431 56.730 56.287 0.021 0.000 0.964 44 K CB 0.219 32.736 32.500 0.028 0.000 0.787 44 K HN 0.215 nan 8.250 nan 0.000 0.488 45 V N -1.040 118.899 119.914 0.042 0.000 3.264 45 V HA -0.011 4.109 4.120 0.000 0.000 0.217 45 V C 0.025 176.143 176.094 0.040 0.000 1.236 45 V CA 0.175 62.522 62.300 0.080 0.000 1.287 45 V CB -0.040 31.915 31.823 0.220 0.000 1.241 45 V HN 0.119 nan 8.190 nan 0.000 0.518 46 H N 1.947 120.918 119.070 -0.165 0.000 3.118 46 H HA 0.285 4.841 4.556 0.000 0.000 0.266 46 H C 0.753 175.958 175.328 -0.204 0.000 1.465 46 H CA -0.049 55.889 56.048 -0.182 0.000 1.460 46 H CB -0.130 29.494 29.762 -0.231 0.000 1.661 46 H HN 0.319 nan 8.280 nan 0.000 0.516 47 K N 1.348 121.718 120.400 -0.049 0.000 2.444 47 K HA 0.038 4.358 4.320 0.000 0.000 0.193 47 K C 0.927 177.457 176.600 -0.117 0.000 1.024 47 K CA 0.263 56.521 56.287 -0.048 0.000 1.077 47 K CB 0.516 33.006 32.500 -0.017 0.000 0.833 47 K HN 0.111 nan 8.250 nan 0.000 0.517 48 K N 0.703 120.984 120.400 -0.198 0.000 2.358 48 K HA 0.017 4.337 4.320 0.000 0.000 0.200 48 K C 0.239 176.515 176.600 -0.539 0.000 1.030 48 K CA 0.278 56.299 56.287 -0.443 0.000 1.097 48 K CB 0.417 32.782 32.500 -0.226 0.000 0.862 48 K HN 0.024 nan 8.250 nan 0.000 0.534 49 D N 1.548 121.808 120.400 -0.233 0.000 2.885 49 D HA -0.051 4.589 4.640 0.000 0.000 0.234 49 D C 0.728 177.044 176.300 0.027 0.000 1.129 49 D CA 0.083 54.053 54.000 -0.050 0.000 0.991 49 D CB 0.014 40.836 40.800 0.036 0.000 1.137 49 D HN 0.130 nan 8.370 nan 0.000 0.459 50 H N 0.113 119.258 119.070 0.124 0.000 2.426 50 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 50 H C 1.304 176.686 175.328 0.089 0.000 1.107 50 H CA 1.136 57.205 56.048 0.035 0.000 1.298 50 H CB -0.226 29.498 29.762 -0.064 0.000 1.377 50 H HN 0.530 nan 8.280 nan 0.000 0.519 51 H N 0.404 119.568 119.070 0.155 0.000 2.289 51 H HA -0.096 4.460 4.556 -0.000 0.000 0.296 51 H C 2.486 177.891 175.328 0.128 0.000 1.091 51 H CA 1.939 58.061 56.048 0.124 0.000 1.274 51 H CB -0.118 29.692 29.762 0.081 0.000 1.364 51 H HN 0.175 nan 8.280 nan 0.000 0.490 52 S N -0.475 115.379 115.700 0.256 0.000 2.402 52 S HA -0.206 4.264 4.470 0.000 0.000 0.229 52 S C 2.019 176.722 174.600 0.171 0.000 1.021 52 S CA 0.975 59.289 58.200 0.191 0.000 0.974 52 S CB -0.313 63.021 63.200 0.224 0.000 0.800 52 S HN 0.578 nan 8.310 nan 0.000 0.484 53 H N 2.082 121.209 119.070 0.094 0.000 2.426 53 H HA -0.077 4.479 4.556 0.000 0.000 0.298 53 H C 2.344 177.698 175.328 0.043 0.000 1.107 53 H CA 1.674 57.763 56.048 0.068 0.000 1.298 53 H CB -0.164 29.653 29.762 0.091 0.000 1.377 53 H HN 0.313 nan 8.280 nan 0.000 0.519 54 R N 0.220 120.830 120.500 0.183 0.000 2.081 54 R HA -0.093 4.247 4.340 0.000 0.000 0.235 54 R C 2.564 178.876 176.300 0.021 0.000 1.131 54 R CA 1.233 57.389 56.100 0.094 0.000 0.960 54 R CB -0.554 29.782 30.300 0.060 0.000 0.856 54 R HN 0.395 nan 8.270 nan 0.000 0.436 55 G N 1.994 110.812 108.800 0.029 0.000 2.480 55 G HA2 -0.321 3.639 3.960 0.000 0.000 0.216 55 G HA3 -0.321 3.639 3.960 0.000 0.000 0.216 55 G C 1.352 176.233 174.900 -0.031 0.000 1.200 55 G CA 0.893 45.997 45.100 0.007 0.000 0.782 55 G HN 0.334 nan 8.290 nan 0.000 0.554 56 L N 0.625 121.814 121.223 -0.056 0.000 2.040 56 L HA -0.216 4.124 4.340 0.000 0.000 0.228 56 L C 2.779 179.579 176.870 -0.118 0.000 1.092 56 L CA 1.788 56.563 54.840 -0.108 0.000 0.805 56 L CB -0.701 41.237 42.059 -0.202 0.000 0.905 56 L HN 0.215 nan 8.230 nan 0.000 0.443 57 L N -1.453 119.682 121.223 -0.147 0.000 1.956 57 L HA -0.327 4.013 4.340 0.000 0.000 0.216 57 L C 2.666 179.505 176.870 -0.051 0.000 1.073 57 L CA 2.650 57.433 54.840 -0.095 0.000 0.762 57 L CB -0.926 41.098 42.059 -0.058 0.000 0.889 57 L HN 0.439 nan 8.230 nan 0.000 0.433 58 M N -1.195 118.384 119.600 -0.034 0.000 2.103 58 M HA -0.347 4.133 4.480 0.000 0.000 0.255 58 M C 2.391 178.675 176.300 -0.027 0.000 1.074 58 M CA 1.998 57.285 55.300 -0.022 0.000 1.090 58 M CB -0.450 32.142 32.600 -0.014 0.000 1.325 58 M HN 0.264 nan 8.290 nan 0.000 0.403 59 M N -0.004 119.575 119.600 -0.035 0.000 2.065 59 M HA -0.215 4.265 4.480 0.000 0.000 0.259 59 M C 1.987 178.264 176.300 -0.037 0.000 1.069 59 M CA 1.765 57.043 55.300 -0.037 0.000 1.110 59 M CB -0.132 32.443 32.600 -0.042 0.000 1.328 59 M HN 0.086 nan 8.290 nan 0.000 0.405 60 V N -0.166 119.723 119.914 -0.042 0.000 2.261 60 V HA -0.208 3.912 4.120 0.000 0.000 0.246 60 V C 2.506 178.587 176.094 -0.022 0.000 1.047 60 V CA 2.082 64.361 62.300 -0.035 0.000 1.015 60 V CB -2.058 29.740 31.823 -0.041 0.000 0.642 60 V HN 0.714 nan 8.190 nan 0.000 0.446 61 G N -0.508 108.280 108.800 -0.020 0.000 2.514 61 G HA2 -0.423 3.537 3.960 0.000 0.000 0.217 61 G HA3 -0.423 3.537 3.960 0.000 0.000 0.217 61 G C 1.526 176.422 174.900 -0.006 0.000 1.198 61 G CA 1.354 46.448 45.100 -0.009 0.000 0.780 61 G HN 0.535 nan 8.290 nan 0.000 0.565 62 Q N 0.293 120.085 119.800 -0.013 0.000 2.152 62 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 62 Q C 2.462 178.456 176.000 -0.010 0.000 0.985 62 Q CA 2.156 57.950 55.803 -0.014 0.000 0.863 62 Q CB -0.312 28.413 28.738 -0.022 0.000 0.904 62 Q HN 0.590 nan 8.270 nan 0.000 0.422 63 R N -0.274 120.217 120.500 -0.013 0.000 2.066 63 R HA -0.146 4.194 4.340 0.000 0.000 0.232 63 R C 2.437 178.747 176.300 0.017 0.000 1.131 63 R CA 1.483 57.578 56.100 -0.009 0.000 0.955 63 R CB -0.310 29.976 30.300 -0.023 0.000 0.851 63 R HN 0.286 nan 8.270 nan 0.000 0.432 64 R N 0.266 120.778 120.500 0.020 0.000 2.112 64 R HA -0.244 4.096 4.340 0.000 0.000 0.242 64 R C 2.144 178.478 176.300 0.057 0.000 1.137 64 R CA 2.243 58.367 56.100 0.041 0.000 0.944 64 R CB -0.151 30.166 30.300 0.029 0.000 0.857 64 R HN 0.137 nan 8.270 nan 0.000 0.435 65 R N 0.322 120.846 120.500 0.041 0.000 2.122 65 R HA -0.171 4.169 4.340 0.000 0.000 0.236 65 R C 2.261 178.615 176.300 0.091 0.000 1.129 65 R CA 1.707 57.837 56.100 0.051 0.000 0.925 65 R CB -1.147 29.165 30.300 0.020 0.000 0.850 65 R HN 0.156 nan 8.270 nan 0.000 0.431 66 L N 0.500 121.763 121.223 0.067 0.000 1.991 66 L HA -0.233 4.107 4.340 0.000 0.000 0.221 66 L C 2.320 179.302 176.870 0.187 0.000 1.079 66 L CA 1.745 56.646 54.840 0.101 0.000 0.778 66 L CB -1.136 40.949 42.059 0.044 0.000 0.893 66 L HN 0.205 nan 8.230 nan 0.000 0.437 67 L N -1.226 120.088 121.223 0.152 0.000 1.989 67 L HA -0.271 4.069 4.340 0.000 0.000 0.211 67 L C 2.806 179.822 176.870 0.242 0.000 1.071 67 L CA 1.618 56.595 54.840 0.228 0.000 0.749 67 L CB -0.557 41.628 42.059 0.210 0.000 0.890 67 L HN 0.354 nan 8.230 nan 0.000 0.431 68 R N -0.601 119.994 120.500 0.158 0.000 2.103 68 R HA -0.272 4.068 4.340 0.000 0.000 0.242 68 R C 2.464 178.813 176.300 0.082 0.000 1.142 68 R CA 2.107 58.256 56.100 0.081 0.000 0.960 68 R CB -0.569 29.769 30.300 0.064 0.000 0.858 68 R HN 0.317 nan 8.270 nan 0.000 0.439 69 Y N 1.132 121.446 120.300 0.023 0.000 2.097 69 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 69 Y C 2.050 177.963 175.900 0.022 0.000 1.152 69 Y CA 1.896 60.006 58.100 0.016 0.000 1.136 69 Y CB -0.688 37.786 38.460 0.023 0.000 0.975 69 Y HN 0.119 nan 8.280 nan 0.000 0.498 70 L N 1.031 122.276 121.223 0.035 0.000 1.990 70 L HA -0.297 4.043 4.340 0.000 0.000 0.213 70 L C 2.713 179.524 176.870 -0.097 0.000 1.072 70 L CA 2.538 57.358 54.840 -0.032 0.000 0.755 70 L CB -1.232 40.957 42.059 0.217 0.000 0.889 70 L HN 0.527 nan 8.230 nan 0.000 0.432 71 Q N -0.940 118.790 119.800 -0.116 0.000 2.197 71 Q HA -0.287 4.053 4.340 0.000 0.000 0.207 71 Q C 2.392 178.227 176.000 -0.275 0.000 0.984 71 Q CA 1.960 57.514 55.803 -0.416 0.000 0.869 71 Q CB -0.126 28.171 28.738 -0.735 0.000 0.906 71 Q HN 0.486 nan 8.270 nan 0.000 0.426 72 R N -0.646 119.718 120.500 -0.225 0.000 2.127 72 R HA -0.070 4.270 4.340 0.000 0.000 0.217 72 R C 1.700 177.868 176.300 -0.219 0.000 1.074 72 R CA 0.919 56.904 56.100 -0.193 0.000 0.991 72 R CB 0.259 30.468 30.300 -0.152 0.000 0.895 72 R HN 0.211 nan 8.270 nan 0.000 0.450 73 E N 0.564 120.567 120.200 -0.327 0.000 2.014 73 E HA -0.090 4.260 4.350 0.000 0.000 0.190 73 E C -0.157 176.346 176.600 -0.162 0.000 0.980 73 E CA 1.095 57.307 56.400 -0.313 0.000 0.807 73 E CB -0.020 29.355 29.700 -0.540 0.000 0.770 73 E HN 0.201 nan 8.360 nan 0.000 0.451 74 D N -0.028 120.300 120.400 -0.121 0.000 2.330 74 D HA 0.113 4.753 4.640 0.000 0.000 0.249 74 D C -2.252 174.046 176.300 -0.003 0.000 1.306 74 D CA -1.891 52.083 54.000 -0.045 0.000 0.956 74 D CB 1.329 42.122 40.800 -0.011 0.000 1.261 74 D HN -0.185 nan 8.370 nan 0.000 0.544 75 P HA -0.117 nan 4.420 nan 0.000 0.240 75 P C 0.534 177.888 177.300 0.090 0.000 1.186 75 P CA 0.530 63.621 63.100 -0.014 0.000 0.755 75 P CB 0.717 32.376 31.700 -0.068 0.000 0.870 76 E N 2.106 122.354 120.200 0.079 0.000 2.046 76 E HA -0.071 4.279 4.350 0.000 0.000 0.199 76 E C 2.087 178.751 176.600 0.107 0.000 0.948 76 E CA 0.678 57.126 56.400 0.081 0.000 0.876 76 E CB -0.736 28.992 29.700 0.047 0.000 0.901 76 E HN 0.052 nan 8.360 nan 0.000 0.479 77 R N 0.268 120.821 120.500 0.089 0.000 2.417 77 R HA -0.177 4.163 4.340 0.000 0.000 0.220 77 R C 1.917 178.281 176.300 0.106 0.000 1.128 77 R CA 1.183 57.332 56.100 0.083 0.000 1.048 77 R CB -0.821 29.524 30.300 0.076 0.000 0.835 77 R HN 0.330 nan 8.270 nan 0.000 0.483 78 Y N 2.099 122.410 120.300 0.019 0.000 2.134 78 Y HA -0.017 4.533 4.550 -0.000 0.000 0.283 78 Y C 2.332 178.248 175.900 0.026 0.000 1.108 78 Y CA 1.085 59.198 58.100 0.021 0.000 1.096 78 Y CB -0.177 38.285 38.460 0.004 0.000 1.005 78 Y HN -0.172 nan 8.280 nan 0.000 0.487 79 R N 0.685 121.314 120.500 0.215 0.000 2.178 79 R HA -0.311 4.029 4.340 0.000 0.000 0.257 79 R C 2.288 178.571 176.300 -0.028 0.000 1.163 79 R CA 1.485 57.639 56.100 0.090 0.000 0.981 79 R CB -0.890 29.489 30.300 0.132 0.000 0.878 79 R HN 0.543 nan 8.270 nan 0.000 0.454 80 A N 1.372 124.190 122.820 -0.004 0.000 1.823 80 A HA -0.167 4.153 4.320 0.000 0.000 0.214 80 A C 2.013 179.580 177.584 -0.028 0.000 1.227 80 A CA 1.177 53.209 52.037 -0.008 0.000 0.616 80 A CB -1.000 18.009 19.000 0.015 0.000 0.874 80 A HN 0.248 nan 8.150 nan 0.000 0.455 81 L N 0.188 121.405 121.223 -0.011 0.000 2.017 81 L HA -0.271 4.069 4.340 0.000 0.000 0.234 81 L C 2.223 179.069 176.870 -0.040 0.000 1.097 81 L CA 2.784 57.642 54.840 0.030 0.000 0.816 81 L CB -0.766 41.295 42.059 0.005 0.000 0.914 81 L HN 0.573 nan 8.230 nan 0.000 0.444 82 I N -0.646 119.789 120.570 -0.225 0.000 2.290 82 I HA -0.335 3.835 4.170 0.000 0.000 0.253 82 I C 2.297 178.345 176.117 -0.115 0.000 1.112 82 I CA 2.485 63.633 61.300 -0.253 0.000 1.377 82 I CB -0.713 36.966 38.000 -0.535 0.000 1.060 82 I HN 0.777 nan 8.210 nan 0.000 0.428 83 E N 1.009 121.162 120.200 -0.078 0.000 2.075 83 E HA -0.117 4.233 4.350 0.000 0.000 0.190 83 E C 1.478 178.082 176.600 0.007 0.000 0.969 83 E CA 0.216 56.599 56.400 -0.028 0.000 0.815 83 E CB 0.009 29.696 29.700 -0.021 0.000 0.776 83 E HN 0.474 nan 8.360 nan 0.000 0.457 84 K N 0.609 121.025 120.400 0.026 0.000 2.773 84 K HA 0.017 4.337 4.320 0.000 0.000 0.222 84 K C 1.089 177.782 176.600 0.155 0.000 0.985 84 K CA 0.165 56.480 56.287 0.046 0.000 1.126 84 K CB 0.229 32.726 32.500 -0.004 0.000 0.919 84 K HN 0.227 nan 8.250 nan 0.000 0.487 85 L N -1.601 119.692 121.223 0.117 0.000 3.712 85 L HA 0.129 4.469 4.340 0.000 0.000 0.357 85 L C 0.038 176.932 176.870 0.041 0.000 1.071 85 L CA 0.111 55.025 54.840 0.124 0.000 1.346 85 L CB 0.942 43.051 42.059 0.084 0.000 1.923 85 L HN 0.358 nan 8.230 nan 0.000 0.621 86 G N 2.701 111.511 108.800 0.017 0.000 2.415 86 G HA2 -0.243 3.717 3.960 0.000 0.000 0.283 86 G HA3 -0.243 3.717 3.960 0.000 0.000 0.283 86 G C -0.344 174.550 174.900 -0.010 0.000 1.014 86 G CA 0.723 45.824 45.100 0.002 0.000 1.323 86 G HN 0.558 nan 8.290 nan 0.000 0.502 87 I N -3.336 117.219 120.570 -0.025 0.000 3.493 87 I HA 0.900 5.070 4.170 0.000 0.000 0.315 87 I C 0.422 176.528 176.117 -0.019 0.000 1.202 87 I CA -1.706 59.579 61.300 -0.026 0.000 0.943 87 I CB 1.562 39.536 38.000 -0.042 0.000 1.349 87 I HN 0.240 nan 8.210 nan 0.000 0.480 88 R N 1.042 121.538 120.500 -0.006 0.000 2.994 88 R HA -0.087 4.253 4.340 0.000 0.000 0.267 88 R C -0.591 175.724 176.300 0.024 0.000 0.914 88 R CA 0.851 56.963 56.100 0.020 0.000 0.668 88 R CB -1.786 28.538 30.300 0.040 0.000 1.524 88 R HN 1.190 nan 8.270 nan 0.000 0.478 89 G N 0.000 108.811 108.800 0.018 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.111 45.100 0.018 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925