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 3knn_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 4 I N 2.612 123.181 120.570 -0.001 0.000 2.389 4 I HA 0.381 4.551 4.170 0.000 0.000 0.288 4 I C -0.576 175.540 176.117 -0.001 0.000 0.999 4 I CA -0.785 60.514 61.300 -0.002 0.000 1.129 4 I CB 1.742 39.740 38.000 -0.002 0.000 1.288 4 I HN 0.029 nan 8.210 nan 0.000 0.444 5 R N 7.596 128.095 120.500 -0.002 0.000 2.562 5 R HA 0.729 5.069 4.340 0.000 0.000 0.298 5 R C -1.125 175.173 176.300 -0.003 0.000 0.961 5 R CA -0.660 55.439 56.100 -0.001 0.000 0.881 5 R CB 1.807 32.107 30.300 -0.000 0.000 1.159 5 R HN 0.786 nan 8.270 nan 0.000 0.450 6 I N 1.098 121.666 120.570 -0.003 0.000 2.389 6 I HA 0.474 4.644 4.170 0.000 0.000 0.288 6 I C -0.784 175.330 176.117 -0.004 0.000 0.999 6 I CA -0.986 60.311 61.300 -0.005 0.000 1.129 6 I CB 1.900 39.896 38.000 -0.006 0.000 1.288 6 I HN 0.289 nan 8.210 nan 0.000 0.444 7 K N 7.645 128.041 120.400 -0.006 0.000 2.253 7 K HA 0.553 4.873 4.320 0.000 0.000 0.277 7 K C -0.990 175.603 176.600 -0.012 0.000 1.053 7 K CA -0.498 55.786 56.287 -0.006 0.000 0.892 7 K CB 2.194 34.691 32.500 -0.006 0.000 1.102 7 K HN 0.702 nan 8.250 nan 0.000 0.469 8 L N 4.279 125.497 121.223 -0.008 0.000 2.287 8 L HA 0.437 4.777 4.340 0.000 0.000 0.287 8 L C 0.888 177.751 176.870 -0.012 0.000 1.022 8 L CA -0.373 54.457 54.840 -0.015 0.000 0.814 8 L CB 1.356 43.408 42.059 -0.011 0.000 1.217 8 L HN 0.533 nan 8.230 nan 0.000 0.420 9 R N 1.400 121.878 120.500 -0.036 0.000 2.720 9 R HA 0.723 5.063 4.340 0.000 0.000 0.100 9 R C 0.409 176.651 176.300 -0.095 0.000 1.008 9 R CA -0.311 55.764 56.100 -0.042 0.000 0.823 9 R CB -0.014 30.250 30.300 -0.061 0.000 0.714 9 R HN 0.743 nan 8.270 nan 0.000 0.365 10 G N 0.108 108.766 108.800 -0.236 0.000 2.496 10 G HA2 -0.284 3.676 3.960 0.000 0.000 0.243 10 G HA3 -0.284 3.676 3.960 0.000 0.000 0.243 10 G C 0.033 174.598 174.900 -0.558 0.000 1.176 10 G CA 0.289 45.123 45.100 -0.443 0.000 0.940 10 G HN 0.449 nan 8.290 nan 0.000 0.573 11 F N -0.699 119.287 119.950 0.061 0.000 1.904 11 F HA 0.314 4.841 4.527 -0.000 0.000 0.223 11 F C 0.911 176.672 175.800 -0.065 0.000 1.258 11 F CA -0.015 58.060 58.000 0.125 0.000 1.285 11 F CB -0.023 39.041 39.000 0.107 0.000 1.935 11 F HN 0.451 nan 8.300 nan 0.000 0.174 12 D N 2.429 122.939 120.400 0.183 0.000 2.923 12 D HA -0.142 4.498 4.640 0.000 0.000 0.220 12 D C 0.205 176.389 176.300 -0.194 0.000 1.099 12 D CA 0.633 54.627 54.000 -0.009 0.000 0.807 12 D CB 0.285 41.081 40.800 -0.006 0.000 1.155 12 D HN 0.459 nan 8.370 nan 0.000 0.524 13 H N 2.944 121.791 119.070 -0.371 0.000 2.770 13 H HA 0.210 4.766 4.556 0.000 0.000 0.315 13 H C 0.012 175.258 175.328 -0.137 0.000 1.127 13 H CA -0.201 55.638 56.048 -0.349 0.000 1.155 13 H CB 0.189 29.741 29.762 -0.350 0.000 1.397 13 H HN 0.416 nan 8.280 nan 0.000 0.538 14 K N -0.283 119.943 120.400 -0.290 0.000 2.585 14 K HA 0.004 4.324 4.320 0.000 0.000 0.210 14 K C 1.240 177.766 176.600 -0.122 0.000 1.504 14 K CA 0.796 56.952 56.287 -0.219 0.000 1.029 14 K CB 0.856 33.195 32.500 -0.268 0.000 1.332 14 K HN 0.258 nan 8.250 nan 0.000 0.569 15 T N -0.413 114.075 114.554 -0.111 0.000 3.206 15 T HA 0.207 4.557 4.350 0.000 0.000 0.253 15 T C 1.010 175.673 174.700 -0.061 0.000 1.042 15 T CA -0.126 61.933 62.100 -0.070 0.000 0.931 15 T CB 0.222 69.058 68.868 -0.053 0.000 1.029 15 T HN 0.004 nan 8.240 nan 0.000 0.564 16 L N -0.699 120.485 121.223 -0.065 0.000 3.227 16 L HA 0.413 4.753 4.340 0.000 0.000 0.287 16 L C 1.077 177.930 176.870 -0.028 0.000 1.161 16 L CA 0.665 55.477 54.840 -0.047 0.000 1.048 16 L CB 0.622 42.650 42.059 -0.053 0.000 1.541 16 L HN 0.211 nan 8.230 nan 0.000 0.590 17 D N 0.172 120.553 120.400 -0.032 0.000 2.197 17 D HA 0.053 4.693 4.640 0.000 0.000 0.212 17 D C 2.106 178.395 176.300 -0.017 0.000 0.963 17 D CA 1.354 55.347 54.000 -0.013 0.000 0.864 17 D CB 0.606 41.402 40.800 -0.006 0.000 1.009 17 D HN 0.294 nan 8.370 nan 0.000 0.479 18 A N 0.256 123.059 122.820 -0.029 0.000 1.840 18 A HA -0.083 4.237 4.320 0.000 0.000 0.214 18 A C 2.126 179.697 177.584 -0.021 0.000 1.198 18 A CA 1.854 53.876 52.037 -0.025 0.000 0.608 18 A CB -1.038 17.943 19.000 -0.032 0.000 0.839 18 A HN 0.324 nan 8.150 nan 0.000 0.443 19 S N -0.462 115.222 115.700 -0.026 0.000 2.641 19 S HA 0.317 4.787 4.470 0.000 0.000 0.239 19 S C 1.272 175.861 174.600 -0.019 0.000 0.972 19 S CA 0.947 59.133 58.200 -0.023 0.000 0.954 19 S CB -0.215 62.968 63.200 -0.028 0.000 0.767 19 S HN 0.816 nan 8.310 nan 0.000 0.539 20 A N 1.151 123.962 122.820 -0.015 0.000 1.988 20 A HA 0.324 4.644 4.320 0.000 0.000 0.201 20 A C 1.909 179.489 177.584 -0.007 0.000 1.410 20 A CA 0.312 52.344 52.037 -0.010 0.000 0.832 20 A CB -0.457 18.539 19.000 -0.005 0.000 0.981 20 A HN 0.506 nan 8.150 nan 0.000 0.492 21 Q N -0.192 119.604 119.800 -0.006 0.000 2.557 21 Q HA -0.088 4.252 4.340 0.000 0.000 0.217 21 Q C 1.713 177.710 176.000 -0.006 0.000 0.978 21 Q CA 0.696 56.496 55.803 -0.004 0.000 0.950 21 Q CB 0.062 28.798 28.738 -0.004 0.000 0.991 21 Q HN 0.480 nan 8.270 nan 0.000 0.533 22 K N 0.793 121.188 120.400 -0.008 0.000 2.054 22 K HA -0.032 4.288 4.320 0.000 0.000 0.207 22 K C 1.534 178.130 176.600 -0.007 0.000 1.031 22 K CA 0.930 57.212 56.287 -0.008 0.000 0.952 22 K CB -0.306 32.188 32.500 -0.010 0.000 0.775 22 K HN 0.308 nan 8.250 nan 0.000 0.447 23 I N 1.956 122.521 120.570 -0.007 0.000 3.102 23 I HA -0.173 3.997 4.170 0.000 0.000 0.278 23 I C 1.905 178.020 176.117 -0.004 0.000 1.316 23 I CA 0.253 61.549 61.300 -0.006 0.000 1.425 23 I CB -0.055 37.941 38.000 -0.007 0.000 1.073 23 I HN -0.092 nan 8.210 nan 0.000 0.503 24 V N 0.262 120.174 119.914 -0.004 0.000 2.575 24 V HA -0.060 4.060 4.120 0.000 0.000 0.242 24 V C 2.138 178.231 176.094 -0.002 0.000 1.045 24 V CA 1.276 63.575 62.300 -0.002 0.000 1.065 24 V CB -0.200 31.622 31.823 -0.001 0.000 0.717 24 V HN 0.369 nan 8.190 nan 0.000 0.467 25 E N 0.520 120.718 120.200 -0.003 0.000 2.340 25 E HA 0.129 4.479 4.350 0.000 0.000 0.194 25 E C 2.008 178.607 176.600 -0.003 0.000 0.996 25 E CA 0.810 57.208 56.400 -0.003 0.000 0.869 25 E CB 0.024 29.722 29.700 -0.003 0.000 0.835 25 E HN 0.505 nan 8.360 nan 0.000 0.493 26 A N 1.037 123.855 122.820 -0.004 0.000 2.235 26 A HA 0.183 4.503 4.320 0.000 0.000 0.208 26 A C 1.993 179.574 177.584 -0.004 0.000 1.172 26 A CA 1.105 53.140 52.037 -0.004 0.000 0.786 26 A CB -0.120 18.877 19.000 -0.005 0.000 0.804 26 A HN 0.239 nan 8.150 nan 0.000 0.479 27 A N -0.161 122.657 122.820 -0.003 0.000 1.944 27 A HA 0.192 4.512 4.320 0.000 0.000 0.207 27 A C 1.538 179.121 177.584 -0.002 0.000 1.265 27 A CA -0.056 51.980 52.037 -0.003 0.000 0.712 27 A CB -0.059 18.940 19.000 -0.002 0.000 0.915 27 A HN 0.357 nan 8.150 nan 0.000 0.470 28 R N 0.011 120.510 120.500 -0.002 0.000 4.980 28 R HA 0.200 4.540 4.340 0.000 0.000 0.190 28 R C 0.943 177.242 176.300 -0.002 0.000 2.095 28 R CA 0.462 56.561 56.100 -0.001 0.000 1.717 28 R CB -0.280 30.019 30.300 -0.001 0.000 1.337 28 R HN 0.569 nan 8.270 nan 0.000 0.820 29 R N -1.376 119.122 120.500 -0.002 0.000 3.054 29 R HA -0.048 4.292 4.340 0.000 0.000 0.112 29 R C 1.186 177.485 176.300 -0.002 0.000 0.821 29 R CA 0.772 56.871 56.100 -0.002 0.000 2.011 29 R CB -0.160 30.139 30.300 -0.002 0.000 1.632 29 R HN 0.288 nan 8.270 nan 0.000 0.493 30 S N -0.730 114.969 115.700 -0.002 0.000 2.483 30 S HA 0.369 4.839 4.470 0.000 0.000 0.221 30 S C 0.870 175.469 174.600 -0.002 0.000 1.030 30 S CA 0.337 58.536 58.200 -0.002 0.000 0.925 30 S CB 1.276 64.474 63.200 -0.003 0.000 0.795 30 S HN 0.402 nan 8.310 nan 0.000 0.511 31 G N 0.740 109.539 108.800 -0.002 0.000 3.195 31 G HA2 0.728 4.688 3.960 0.000 0.000 0.217 31 G HA3 0.728 4.688 3.960 0.000 0.000 0.217 31 G C -0.037 174.863 174.900 -0.001 0.000 1.166 31 G CA -0.288 44.811 45.100 -0.001 0.000 0.812 31 G HN 0.499 nan 8.290 nan 0.000 0.617 32 A N -0.846 121.973 122.820 -0.001 0.000 2.645 32 A HA 0.588 4.908 4.320 0.000 0.000 0.245 32 A C 0.414 177.998 177.584 -0.001 0.000 1.758 32 A CA 0.006 52.043 52.037 -0.001 0.000 0.850 32 A CB -0.418 18.582 19.000 -0.001 0.000 1.656 32 A HN 0.568 nan 8.150 nan 0.000 0.641 33 Q N -0.902 118.897 119.800 -0.000 0.000 2.259 33 Q HA 0.528 4.868 4.340 0.000 0.000 0.249 33 Q C -1.328 174.672 176.000 0.000 0.000 0.914 33 Q CA -0.397 55.406 55.803 0.000 0.000 0.904 33 Q CB 1.644 30.382 28.738 0.000 0.000 1.213 33 Q HN 0.353 nan 8.270 nan 0.000 0.428 34 V N 1.820 121.735 119.914 0.000 0.000 2.540 34 V HA 0.198 4.318 4.120 0.000 0.000 0.302 34 V C -0.162 175.933 176.094 0.001 0.000 1.035 34 V CA -0.877 61.423 62.300 0.000 0.000 0.873 34 V CB 1.888 33.711 31.823 -0.000 0.000 0.992 34 V HN 0.935 nan 8.190 nan 0.000 0.428 35 S N 3.772 119.472 115.700 0.001 0.000 2.506 35 S HA 0.239 4.709 4.470 0.000 0.000 0.291 35 S C 0.830 175.432 174.600 0.003 0.000 1.230 35 S CA -0.032 58.169 58.200 0.002 0.000 1.107 35 S CB 0.118 63.320 63.200 0.003 0.000 0.942 35 S HN 1.386 nan 8.310 nan 0.000 0.502 36 G N 4.086 112.888 108.800 0.004 0.000 2.852 36 G HA2 0.171 4.131 3.960 0.000 0.000 0.228 36 G HA3 0.171 4.131 3.960 0.000 0.000 0.228 36 G C -2.583 172.321 174.900 0.006 0.000 1.227 36 G CA -1.035 44.067 45.100 0.004 0.000 0.854 36 G HN 0.628 nan 8.290 nan 0.000 0.573 37 P HA 0.087 nan 4.420 nan 0.000 0.259 37 P C 0.235 177.542 177.300 0.012 0.000 1.211 37 P CA 0.321 63.427 63.100 0.009 0.000 0.810 37 P CB -0.025 31.681 31.700 0.010 0.000 0.815 38 I N 2.928 123.505 120.570 0.012 0.000 2.312 38 I HA 0.451 4.621 4.170 0.000 0.000 0.291 38 I C -2.318 173.811 176.117 0.019 0.000 1.031 38 I CA -3.010 58.298 61.300 0.014 0.000 1.293 38 I CB 1.497 39.504 38.000 0.011 0.000 1.403 38 I HN 0.113 nan 8.210 nan 0.000 0.484 39 P HA 0.235 nan 4.420 nan 0.000 0.274 39 P C -0.498 176.818 177.300 0.027 0.000 1.470 39 P CA -0.264 62.855 63.100 0.032 0.000 1.001 39 P CB 0.742 32.463 31.700 0.035 0.000 1.332 40 L N 3.185 124.425 121.223 0.029 0.000 2.375 40 L HA 0.607 4.947 4.340 0.000 0.000 0.271 40 L C -1.956 174.927 176.870 0.022 0.000 1.107 40 L CA -2.723 52.129 54.840 0.021 0.000 0.806 40 L CB -0.181 41.889 42.059 0.018 0.000 1.146 40 L HN 0.115 nan 8.230 nan 0.000 0.447 41 P HA -0.126 nan 4.420 nan 0.000 0.247 41 P C -0.137 177.159 177.300 -0.007 0.000 1.115 41 P CA 0.480 63.578 63.100 -0.002 0.000 0.799 41 P CB -0.222 31.473 31.700 -0.007 0.000 0.721 42 T N 5.886 120.428 114.554 -0.020 0.000 2.751 42 T HA 0.046 4.396 4.350 0.000 0.000 0.279 42 T C 0.892 175.532 174.700 -0.100 0.000 0.941 42 T CA 0.020 62.082 62.100 -0.063 0.000 1.192 42 T CB -0.171 68.606 68.868 -0.151 0.000 0.883 42 T HN 0.220 nan 8.240 nan 0.000 0.534 43 R N 3.561 124.025 120.500 -0.060 0.000 2.234 43 R HA 0.349 4.689 4.340 0.000 0.000 0.324 43 R C 0.486 176.742 176.300 -0.074 0.000 1.054 43 R CA -0.390 55.678 56.100 -0.052 0.000 0.912 43 R CB 0.859 31.154 30.300 -0.009 0.000 1.030 43 R HN 0.381 nan 8.270 nan 0.000 0.455 44 V N 2.926 122.778 119.914 -0.103 0.000 4.872 44 V HA 0.322 4.442 4.120 0.000 0.000 0.269 44 V C 0.723 176.765 176.094 -0.086 0.000 1.201 44 V CA -0.424 61.800 62.300 -0.127 0.000 0.682 44 V CB 0.112 31.842 31.823 -0.155 0.000 1.200 44 V HN 0.691 nan 8.190 nan 0.000 0.366 45 R N 0.464 120.885 120.500 -0.131 0.000 2.605 45 R HA 0.151 4.491 4.340 0.000 0.000 0.255 45 R C -0.734 175.390 176.300 -0.293 0.000 0.889 45 R CA -0.160 55.876 56.100 -0.106 0.000 0.820 45 R CB 0.146 30.445 30.300 -0.003 0.000 1.456 45 R HN 0.715 nan 8.270 nan 0.000 0.325 46 R N 1.457 121.765 120.500 -0.321 0.000 2.571 46 R HA 0.658 4.998 4.340 0.000 0.000 0.259 46 R C -0.247 175.770 176.300 -0.472 0.000 1.226 46 R CA -0.070 55.692 56.100 -0.563 0.000 1.157 46 R CB 0.451 30.550 30.300 -0.335 0.000 1.220 46 R HN 0.323 nan 8.270 nan 0.000 0.605 47 F N -3.621 116.376 119.950 0.079 0.000 2.612 47 F HA 0.158 4.685 4.527 -0.000 0.000 0.306 47 F C -1.447 174.462 175.800 0.180 0.000 0.981 47 F CA -1.117 56.953 58.000 0.116 0.000 1.037 47 F CB -0.161 38.908 39.000 0.114 0.000 1.301 47 F HN 0.202 nan 8.300 nan 0.000 0.554 48 T N 3.199 117.969 114.554 0.360 0.000 2.795 48 T HA 0.671 5.021 4.350 0.000 0.000 0.282 48 T C -0.790 174.026 174.700 0.193 0.000 0.980 48 T CA -0.768 61.502 62.100 0.283 0.000 1.012 48 T CB 1.933 70.933 68.868 0.221 0.000 0.936 48 T HN 0.843 nan 8.240 nan 0.000 0.457 49 V N 5.040 125.023 119.914 0.115 0.000 2.628 49 V HA 0.575 4.695 4.120 0.000 0.000 0.306 49 V C -0.938 175.147 176.094 -0.014 0.000 1.045 49 V CA -1.286 61.060 62.300 0.076 0.000 0.905 49 V CB 1.305 33.212 31.823 0.140 0.000 0.997 49 V HN 0.764 nan 8.190 nan 0.000 0.436 50 I N 5.576 126.150 120.570 0.007 0.000 2.301 50 I HA 0.467 4.637 4.170 0.000 0.000 0.292 50 I C 1.392 177.521 176.117 0.019 0.000 1.046 50 I CA -0.138 61.160 61.300 -0.004 0.000 1.282 50 I CB 0.055 38.061 38.000 0.010 0.000 1.409 50 I HN 0.756 nan 8.210 nan 0.000 0.484 51 R N 4.461 124.960 120.500 -0.003 0.000 2.222 51 R HA -0.186 4.154 4.340 0.000 0.000 0.235 51 R C 1.286 177.626 176.300 0.065 0.000 1.112 51 R CA 1.762 57.872 56.100 0.015 0.000 0.897 51 R CB -0.854 29.437 30.300 -0.015 0.000 0.882 51 R HN 0.851 nan 8.270 nan 0.000 0.429 52 G N 1.145 110.012 108.800 0.112 0.000 2.464 52 G HA2 -0.018 3.942 3.960 0.000 0.000 0.231 52 G HA3 -0.018 3.942 3.960 0.000 0.000 0.231 52 G C -1.457 173.543 174.900 0.168 0.000 1.267 52 G CA -0.734 44.487 45.100 0.202 0.000 0.863 52 G HN 0.307 nan 8.290 nan 0.000 0.559 53 P HA 0.089 nan 4.420 nan 0.000 0.251 53 P C 0.649 178.101 177.300 0.252 0.000 1.223 53 P CA 0.384 63.579 63.100 0.159 0.000 0.796 53 P CB 0.370 32.141 31.700 0.119 0.000 1.068 54 F N 2.104 122.068 119.950 0.022 0.000 2.432 54 F HA 0.335 4.862 4.527 0.000 0.000 0.247 54 F C 0.179 175.922 175.800 -0.095 0.000 0.972 54 F CA 0.420 58.398 58.000 -0.036 0.000 1.083 54 F CB 0.294 39.264 39.000 -0.050 0.000 1.285 54 F HN -0.305 nan 8.300 nan 0.000 0.693 55 K N 0.732 120.978 120.400 -0.257 0.000 2.793 55 K HA 0.269 4.589 4.320 0.000 0.000 0.269 55 K C -1.756 174.503 176.600 -0.569 0.000 1.124 55 K CA -0.440 55.591 56.287 -0.427 0.000 1.074 55 K CB 0.346 32.510 32.500 -0.560 0.000 1.322 55 K HN 0.364 nan 8.250 nan 0.000 0.532 56 H N 2.638 121.690 119.070 -0.030 0.000 2.806 56 H HA 0.136 4.692 4.556 0.000 0.000 0.218 56 H C -0.435 174.873 175.328 -0.034 0.000 1.392 56 H CA -0.685 55.351 56.048 -0.020 0.000 1.358 56 H CB 0.874 30.636 29.762 0.000 0.000 1.944 56 H HN 0.393 nan 8.280 nan 0.000 0.530 57 K N 1.737 122.147 120.400 0.018 0.000 3.187 57 K HA -0.004 4.316 4.320 0.000 0.000 0.274 57 K C -0.316 176.280 176.600 -0.006 0.000 0.790 57 K CA 0.683 56.967 56.287 -0.006 0.000 1.041 57 K CB -0.253 32.228 32.500 -0.032 0.000 0.976 57 K HN 0.543 nan 8.250 nan 0.000 0.438 58 D N -1.102 119.304 120.400 0.010 0.000 2.615 58 D HA -0.029 4.611 4.640 0.000 0.000 0.267 58 D C -0.376 175.908 176.300 -0.027 0.000 1.236 58 D CA -0.387 53.604 54.000 -0.015 0.000 0.839 58 D CB 1.189 41.986 40.800 -0.005 0.000 1.380 58 D HN -0.005 nan 8.370 nan 0.000 0.433 59 S N -0.394 115.273 115.700 -0.054 0.000 3.491 59 S HA -0.301 4.169 4.470 0.000 0.000 0.371 59 S C 0.485 175.035 174.600 -0.084 0.000 0.980 59 S CA 1.242 59.400 58.200 -0.070 0.000 1.204 59 S CB -1.571 61.596 63.200 -0.056 0.000 0.915 59 S HN 0.611 nan 8.310 nan 0.000 0.482 60 R N 0.379 120.812 120.500 -0.113 0.000 2.615 60 R HA 0.716 5.056 4.340 0.000 0.000 0.178 60 R C 0.280 176.468 176.300 -0.186 0.000 0.958 60 R CA -0.640 55.383 56.100 -0.127 0.000 1.275 60 R CB 0.187 30.410 30.300 -0.129 0.000 1.207 60 R HN 0.544 nan 8.270 nan 0.000 0.535 61 E N 0.650 120.705 120.200 -0.242 0.000 2.415 61 E HA 0.127 4.477 4.350 0.000 0.000 0.302 61 E C -1.716 174.627 176.600 -0.428 0.000 0.907 61 E CA -0.463 55.755 56.400 -0.304 0.000 0.798 61 E CB 1.158 30.697 29.700 -0.268 0.000 1.315 61 E HN 0.796 nan 8.360 nan 0.000 0.396 62 H N 3.087 121.914 119.070 -0.405 0.000 2.569 62 H HA 0.746 5.302 4.556 0.000 0.000 0.357 62 H C -0.637 174.482 175.328 -0.349 0.000 1.153 62 H CA -0.988 54.813 56.048 -0.411 0.000 1.193 62 H CB 1.497 31.175 29.762 -0.140 0.000 1.602 62 H HN 0.258 nan 8.280 nan 0.000 0.523 63 F N -0.499 119.470 119.950 0.032 0.000 2.664 63 F HA 0.586 5.113 4.527 -0.000 0.000 0.329 63 F C -0.599 174.886 175.800 -0.524 0.000 1.090 63 F CA -1.363 56.558 58.000 -0.132 0.000 0.978 63 F CB 1.905 40.923 39.000 0.031 0.000 1.378 63 F HN 0.518 nan 8.300 nan 0.000 0.495 64 E N 0.339 120.419 120.200 -0.201 0.000 2.447 64 E HA 0.640 4.990 4.350 0.000 0.000 0.251 64 E C -1.700 174.731 176.600 -0.282 0.000 0.910 64 E CA -1.195 54.933 56.400 -0.454 0.000 0.841 64 E CB 2.686 32.196 29.700 -0.316 0.000 1.403 64 E HN 0.529 nan 8.360 nan 0.000 0.400 65 L N 1.080 122.152 121.223 -0.251 0.000 2.511 65 L HA 0.264 4.604 4.340 0.000 0.000 0.252 65 L C -1.025 175.722 176.870 -0.205 0.000 1.542 65 L CA -0.181 54.520 54.840 -0.230 0.000 0.822 65 L CB 0.447 42.423 42.059 -0.140 0.000 1.050 65 L HN 0.372 nan 8.230 nan 0.000 0.516 66 R N 0.734 121.129 120.500 -0.175 0.000 2.543 66 R HA 0.051 4.391 4.340 0.000 0.000 0.348 66 R C 0.281 176.556 176.300 -0.042 0.000 0.981 66 R CA 0.245 56.232 56.100 -0.187 0.000 1.019 66 R CB -0.220 29.896 30.300 -0.307 0.000 0.944 66 R HN 0.429 nan 8.270 nan 0.000 0.425 67 T N 4.358 118.968 114.554 0.093 0.000 2.997 67 T HA 0.109 4.459 4.350 0.000 0.000 0.311 67 T C 0.030 174.849 174.700 0.198 0.000 1.079 67 T CA -0.740 61.592 62.100 0.387 0.000 0.982 67 T CB -0.206 68.899 68.868 0.395 0.000 1.032 67 T HN 0.495 nan 8.240 nan 0.000 0.581 68 H N 3.318 122.489 119.070 0.168 0.000 2.465 68 H HA 0.550 5.106 4.556 0.000 0.000 0.367 68 H C 0.877 176.241 175.328 0.058 0.000 1.737 68 H CA -0.441 55.661 56.048 0.090 0.000 1.447 68 H CB 0.421 30.241 29.762 0.097 0.000 1.620 68 H HN 0.501 nan 8.280 nan 0.000 0.587 69 N N -0.806 118.008 118.700 0.190 0.000 3.277 69 N HA 0.513 5.253 4.740 0.000 0.000 0.278 69 N C -1.228 174.325 175.510 0.072 0.000 1.544 69 N CA -0.795 52.311 53.050 0.094 0.000 0.869 69 N CB 2.620 41.143 38.487 0.060 0.000 1.584 69 N HN 0.465 nan 8.380 nan 0.000 0.564 70 R N -0.091 120.434 120.500 0.040 0.000 3.329 70 R HA 0.456 4.796 4.340 0.000 0.000 0.251 70 R C -2.262 174.047 176.300 0.016 0.000 1.023 70 R CA -0.519 55.599 56.100 0.029 0.000 1.009 70 R CB 0.912 31.228 30.300 0.026 0.000 1.250 70 R HN 0.495 nan 8.270 nan 0.000 0.518 71 L N 3.103 124.334 121.223 0.013 0.000 2.371 71 L HA 0.850 5.190 4.340 0.000 0.000 0.262 71 L C -1.591 175.283 176.870 0.006 0.000 1.006 71 L CA -0.678 54.166 54.840 0.008 0.000 0.818 71 L CB 2.605 44.668 42.059 0.008 0.000 1.354 71 L HN 0.419 nan 8.230 nan 0.000 0.415 72 V N 2.282 122.198 119.914 0.003 0.000 2.891 72 V HA 0.517 4.637 4.120 0.000 0.000 0.304 72 V C -1.649 174.445 176.094 0.001 0.000 1.171 72 V CA -0.830 61.471 62.300 0.002 0.000 0.943 72 V CB 2.266 34.089 31.823 0.001 0.000 1.037 72 V HN 0.680 nan 8.190 nan 0.000 0.427 73 D N 3.665 124.065 120.400 0.001 0.000 2.502 73 D HA 0.524 5.164 4.640 0.000 0.000 0.249 73 D C -0.286 176.014 176.300 -0.000 0.000 1.092 73 D CA -0.184 53.816 54.000 0.000 0.000 0.839 73 D CB 2.418 43.219 40.800 0.001 0.000 1.264 73 D HN 0.636 nan 8.370 nan 0.000 0.511 74 I N 1.173 121.742 120.570 -0.001 0.000 2.287 74 I HA 0.278 4.448 4.170 0.000 0.000 0.290 74 I C 1.804 177.920 176.117 -0.001 0.000 1.069 74 I CA -0.718 60.581 61.300 -0.001 0.000 1.237 74 I CB 0.606 38.605 38.000 -0.002 0.000 1.418 74 I HN 0.377 nan 8.210 nan 0.000 0.481 75 I N 2.873 123.442 120.570 -0.000 0.000 2.163 75 I HA -0.187 3.983 4.170 0.000 0.000 0.243 75 I C 1.059 177.175 176.117 -0.001 0.000 1.085 75 I CA 1.279 62.579 61.300 -0.000 0.000 1.347 75 I CB -0.337 37.663 38.000 -0.000 0.000 1.044 75 I HN 0.711 nan 8.210 nan 0.000 0.408 76 N N 2.884 121.583 118.700 -0.001 0.000 2.401 76 N HA 0.225 4.965 4.740 0.000 0.000 0.255 76 N C -2.347 173.162 175.510 -0.001 0.000 1.110 76 N CA -2.135 50.915 53.050 -0.001 0.000 0.949 76 N CB 0.765 39.252 38.487 -0.001 0.000 1.110 76 N HN 0.103 nan 8.380 nan 0.000 0.490 77 P HA 0.122 nan 4.420 nan 0.000 0.236 77 P C -0.185 177.114 177.300 -0.002 0.000 1.749 77 P CA -0.459 62.641 63.100 -0.001 0.000 0.994 77 P CB -0.263 31.436 31.700 -0.001 0.000 1.599 78 N N 0.918 119.617 118.700 -0.002 0.000 2.188 78 N HA 0.009 4.749 4.740 0.000 0.000 0.253 78 N C 0.897 176.406 175.510 -0.002 0.000 1.260 78 N CA 0.564 53.614 53.050 -0.002 0.000 0.915 78 N CB 0.184 38.670 38.487 -0.001 0.000 0.976 78 N HN -0.118 nan 8.380 nan 0.000 0.424 79 R N -1.725 118.774 120.500 -0.002 0.000 2.568 79 R HA 0.213 4.553 4.340 0.000 0.000 0.254 79 R C 1.685 177.984 176.300 -0.002 0.000 0.925 79 R CA -0.206 55.893 56.100 -0.002 0.000 1.025 79 R CB -0.168 30.131 30.300 -0.002 0.000 1.428 79 R HN 0.520 nan 8.270 nan 0.000 0.573 80 K N 1.197 121.596 120.400 -0.002 0.000 2.288 80 K HA -0.046 4.274 4.320 0.000 0.000 0.201 80 K C 1.377 177.976 176.600 -0.002 0.000 1.048 80 K CA 1.767 58.052 56.287 -0.002 0.000 0.956 80 K CB 0.361 32.860 32.500 -0.002 0.000 0.746 80 K HN 0.244 nan 8.250 nan 0.000 0.461 81 T N -1.727 112.825 114.554 -0.003 0.000 3.033 81 T HA 0.058 4.408 4.350 0.000 0.000 0.248 81 T C 1.831 176.529 174.700 -0.003 0.000 1.040 81 T CA -0.179 61.920 62.100 -0.003 0.000 1.133 81 T CB -0.021 68.846 68.868 -0.003 0.000 0.895 81 T HN -0.075 nan 8.240 nan 0.000 0.465 82 I N 2.324 122.892 120.570 -0.003 0.000 2.597 82 I HA -0.141 4.029 4.170 0.000 0.000 0.262 82 I C 2.261 178.376 176.117 -0.004 0.000 1.194 82 I CA 1.261 62.559 61.300 -0.004 0.000 1.437 82 I CB -1.118 36.880 38.000 -0.003 0.000 1.096 82 I HN 0.572 nan 8.210 nan 0.000 0.451 83 E N 0.933 121.131 120.200 -0.004 0.000 1.998 83 E HA -0.256 4.094 4.350 0.000 0.000 0.195 83 E C 2.027 178.624 176.600 -0.005 0.000 0.994 83 E CA 1.260 57.658 56.400 -0.004 0.000 0.835 83 E CB 0.057 29.755 29.700 -0.004 0.000 0.786 83 E HN 0.327 nan 8.360 nan 0.000 0.467 84 Q N 0.767 120.564 119.800 -0.005 0.000 2.142 84 Q HA -0.233 4.107 4.340 0.000 0.000 0.213 84 Q C 2.237 178.233 176.000 -0.006 0.000 1.004 84 Q CA 1.957 57.757 55.803 -0.005 0.000 0.883 84 Q CB -0.564 28.171 28.738 -0.005 0.000 0.939 84 Q HN 0.395 nan 8.270 nan 0.000 0.413 85 L N -1.161 120.059 121.223 -0.006 0.000 1.961 85 L HA -0.106 4.234 4.340 0.000 0.000 0.209 85 L C 2.130 178.996 176.870 -0.007 0.000 1.075 85 L CA 1.142 55.978 54.840 -0.006 0.000 0.749 85 L CB -0.518 41.537 42.059 -0.006 0.000 0.890 85 L HN 0.302 nan 8.230 nan 0.000 0.433 86 M N 0.135 119.731 119.600 -0.006 0.000 2.706 86 M HA -0.130 4.350 4.480 0.000 0.000 0.253 86 M C 1.306 177.602 176.300 -0.006 0.000 1.063 86 M CA 1.787 57.083 55.300 -0.006 0.000 1.067 86 M CB -0.812 31.785 32.600 -0.005 0.000 1.423 86 M HN 0.641 nan 8.290 nan 0.000 0.530 87 T N -5.563 108.987 114.554 -0.006 0.000 3.719 87 T HA 0.098 4.448 4.350 0.000 0.000 0.285 87 T C 0.381 175.076 174.700 -0.007 0.000 0.963 87 T CA -0.366 61.730 62.100 -0.007 0.000 1.154 87 T CB -0.675 68.190 68.868 -0.006 0.000 1.123 87 T HN 0.044 nan 8.240 nan 0.000 0.448 88 L N 4.104 125.323 121.223 -0.007 0.000 3.864 88 L HA 0.275 4.615 4.340 0.000 0.000 0.244 88 L C -0.964 175.900 176.870 -0.009 0.000 1.511 88 L CA 0.279 55.114 54.840 -0.008 0.000 1.053 88 L CB -1.589 40.466 42.059 -0.007 0.000 1.460 88 L HN 0.312 nan 8.230 nan 0.000 0.447 89 D N 2.702 123.095 120.400 -0.010 0.000 2.347 89 D HA 0.176 4.816 4.640 0.000 0.000 0.235 89 D C 0.028 176.320 176.300 -0.013 0.000 1.149 89 D CA -0.220 53.773 54.000 -0.012 0.000 0.850 89 D CB 1.585 42.378 40.800 -0.013 0.000 1.061 89 D HN 0.203 nan 8.370 nan 0.000 0.487 90 L N 4.615 125.829 121.223 -0.015 0.000 3.100 90 L HA 0.228 4.568 4.340 0.000 0.000 0.259 90 L C -2.009 174.850 176.870 -0.019 0.000 1.316 90 L CA -1.115 53.716 54.840 -0.016 0.000 0.992 90 L CB 0.361 42.411 42.059 -0.014 0.000 1.390 90 L HN 0.150 nan 8.230 nan 0.000 0.550 91 P HA 0.277 nan 4.420 nan 0.000 0.301 91 P C 0.346 177.631 177.300 -0.025 0.000 1.338 91 P CA -0.275 62.809 63.100 -0.027 0.000 0.834 91 P CB 2.478 34.159 31.700 -0.032 0.000 0.967 92 T N 0.947 115.486 114.554 -0.025 0.000 3.046 92 T HA 0.224 4.574 4.350 0.000 0.000 0.242 92 T C 1.031 175.720 174.700 -0.019 0.000 1.018 92 T CA 1.024 63.113 62.100 -0.019 0.000 1.131 92 T CB -0.373 68.486 68.868 -0.015 0.000 0.904 92 T HN 0.524 nan 8.240 nan 0.000 0.459 93 G N 1.282 110.065 108.800 -0.028 0.000 4.849 93 G HA2 0.551 4.511 3.960 0.000 0.000 0.247 93 G HA3 0.551 4.511 3.960 0.000 0.000 0.247 93 G C -1.045 173.805 174.900 -0.083 0.000 1.128 93 G CA -0.171 44.908 45.100 -0.035 0.000 0.864 93 G HN 0.381 nan 8.290 nan 0.000 0.567 94 V N -0.296 119.566 119.914 -0.085 0.000 3.012 94 V HA 0.560 4.680 4.120 0.000 0.000 0.307 94 V C -0.906 175.134 176.094 -0.090 0.000 1.166 94 V CA -0.986 61.252 62.300 -0.104 0.000 0.974 94 V CB 2.511 34.291 31.823 -0.072 0.000 1.040 94 V HN 0.394 nan 8.190 nan 0.000 0.428 95 E N 3.578 123.718 120.200 -0.100 0.000 2.212 95 E HA 0.672 5.022 4.350 0.000 0.000 0.268 95 E C -1.501 175.066 176.600 -0.055 0.000 0.902 95 E CA -0.721 55.635 56.400 -0.074 0.000 0.779 95 E CB 1.875 31.524 29.700 -0.085 0.000 1.172 95 E HN 0.663 nan 8.360 nan 0.000 0.409 96 I N 0.680 121.227 120.570 -0.039 0.000 2.603 96 I HA 0.541 4.711 4.170 0.000 0.000 0.300 96 I C -0.694 175.410 176.117 -0.022 0.000 1.017 96 I CA -0.854 60.428 61.300 -0.028 0.000 1.098 96 I CB 1.645 39.632 38.000 -0.023 0.000 1.279 96 I HN 0.472 nan 8.210 nan 0.000 0.437 97 E N 5.062 125.252 120.200 -0.017 0.000 2.235 97 E HA 0.443 4.793 4.350 0.000 0.000 0.252 97 E C -1.256 175.339 176.600 -0.009 0.000 0.886 97 E CA -0.549 55.844 56.400 -0.012 0.000 0.767 97 E CB 2.465 32.158 29.700 -0.011 0.000 1.205 97 E HN 0.477 nan 8.360 nan 0.000 0.421 98 I N 3.546 124.111 120.570 -0.008 0.000 2.337 98 I HA 0.140 4.310 4.170 0.000 0.000 0.285 98 I C 0.878 176.992 176.117 -0.005 0.000 1.041 98 I CA -0.264 61.033 61.300 -0.006 0.000 1.199 98 I CB 0.515 38.511 38.000 -0.006 0.000 1.370 98 I HN 0.033 nan 8.210 nan 0.000 0.470 99 K N 3.461 123.859 120.400 -0.003 0.000 2.583 99 K HA 0.705 5.025 4.320 0.000 0.000 0.266 99 K C -0.215 176.384 176.600 -0.002 0.000 1.037 99 K CA -0.406 55.880 56.287 -0.002 0.000 0.996 99 K CB 0.768 33.267 32.500 -0.001 0.000 1.307 99 K HN 0.601 nan 8.250 nan 0.000 0.502 100 T N -2.427 112.127 114.554 -0.001 0.000 3.483 100 T HA 0.609 4.959 4.350 0.000 0.000 0.329 100 T C -0.468 174.231 174.700 -0.001 0.000 1.014 100 T CA -0.918 61.181 62.100 -0.001 0.000 1.056 100 T CB 0.453 69.320 68.868 -0.002 0.000 1.090 100 T HN 0.643 nan 8.240 nan 0.000 0.460 101 V N 0.000 119.914 119.914 -0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556