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 3pyu_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 0.000 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 0.000 0.000 1.064 4 I N 2.249 122.819 120.570 0.000 0.000 2.677 4 I HA 0.383 4.553 4.170 0.000 0.000 0.305 4 I C -0.093 176.024 176.117 0.000 0.000 0.988 4 I CA -0.402 60.898 61.300 -0.000 0.000 1.260 4 I CB 1.106 39.106 38.000 -0.001 0.000 1.410 4 I HN 0.185 nan 8.210 nan 0.000 0.523 5 R N 5.589 126.090 120.500 0.000 0.000 2.533 5 R HA 0.652 4.992 4.340 0.000 0.000 0.288 5 R C -1.550 174.750 176.300 0.000 0.000 1.039 5 R CA -0.514 55.586 56.100 0.001 0.000 0.909 5 R CB 2.044 32.345 30.300 0.002 0.000 1.195 5 R HN 0.750 nan 8.270 nan 0.000 0.438 6 I N 0.784 121.355 120.570 0.001 0.000 2.474 6 I HA 0.564 4.734 4.170 0.000 0.000 0.294 6 I C -0.860 175.258 176.117 0.002 0.000 1.005 6 I CA -0.988 60.311 61.300 -0.000 0.000 1.113 6 I CB 2.134 40.133 38.000 -0.002 0.000 1.289 6 I HN 0.365 nan 8.210 nan 0.000 0.436 7 K N 5.220 125.620 120.400 0.001 0.000 2.156 7 K HA 0.659 4.979 4.320 0.000 0.000 0.250 7 K C -1.362 175.239 176.600 0.001 0.000 0.955 7 K CA -0.896 55.393 56.287 0.003 0.000 0.855 7 K CB 2.572 35.074 32.500 0.003 0.000 1.101 7 K HN 0.523 nan 8.250 nan 0.000 0.434 8 L N 3.004 124.232 121.223 0.008 0.000 2.490 8 L HA 0.310 4.650 4.340 0.000 0.000 0.256 8 L C -0.280 176.600 176.870 0.017 0.000 1.089 8 L CA -0.073 54.770 54.840 0.005 0.000 0.916 8 L CB 1.139 43.203 42.059 0.008 0.000 1.188 8 L HN 0.403 nan 8.230 nan 0.000 0.476 9 R N 0.790 121.290 120.500 0.000 0.000 2.577 9 R HA 0.889 5.229 4.340 0.000 0.000 0.269 9 R C 0.151 176.426 176.300 -0.041 0.000 1.084 9 R CA -0.444 55.659 56.100 0.005 0.000 1.163 9 R CB 1.340 31.631 30.300 -0.015 0.000 1.100 9 R HN 0.622 nan 8.270 nan 0.000 0.547 10 G N -0.134 108.644 108.800 -0.037 0.000 2.377 10 G HA2 0.188 4.148 3.960 0.000 0.000 0.297 10 G HA3 0.188 4.148 3.960 0.000 0.000 0.297 10 G C -0.575 174.338 174.900 0.022 0.000 1.547 10 G CA -0.826 44.200 45.100 -0.124 0.000 0.833 10 G HN 0.506 nan 8.290 nan 0.000 0.583 11 F N -0.344 119.591 119.950 -0.026 0.000 2.138 11 F HA 0.193 4.720 4.527 0.000 0.000 0.283 11 F C 1.557 177.257 175.800 -0.167 0.000 1.100 11 F CA 0.029 58.014 58.000 -0.026 0.000 1.189 11 F CB 0.270 39.276 39.000 0.009 0.000 1.060 11 F HN 0.250 nan 8.300 nan 0.000 0.492 12 D N 0.446 120.894 120.400 0.080 0.000 2.472 12 D HA -0.088 4.552 4.640 0.000 0.000 0.237 12 D C 0.799 176.987 176.300 -0.186 0.000 1.141 12 D CA 0.411 54.401 54.000 -0.016 0.000 0.875 12 D CB 0.667 41.480 40.800 0.022 0.000 1.192 12 D HN 0.366 nan 8.370 nan 0.000 0.450 13 H N 2.996 121.874 119.070 -0.319 0.000 2.595 13 H HA 0.151 4.707 4.556 0.000 0.000 0.265 13 H C 0.846 176.128 175.328 -0.076 0.000 0.953 13 H CA 0.364 56.238 56.048 -0.291 0.000 1.197 13 H CB 0.285 30.032 29.762 -0.025 0.000 1.438 13 H HN 0.309 nan 8.280 nan 0.000 0.531 14 K N 0.875 121.018 120.400 -0.429 0.000 2.228 14 K HA -0.026 4.294 4.320 0.000 0.000 0.202 14 K C 1.487 177.980 176.600 -0.180 0.000 1.051 14 K CA 1.399 57.458 56.287 -0.379 0.000 0.960 14 K CB 0.249 32.622 32.500 -0.211 0.000 0.743 14 K HN 0.386 nan 8.250 nan 0.000 0.458 15 T N -1.219 113.264 114.554 -0.118 0.000 3.244 15 T HA 0.184 4.534 4.350 0.000 0.000 0.254 15 T C 0.916 175.572 174.700 -0.073 0.000 1.024 15 T CA -0.192 61.862 62.100 -0.077 0.000 0.920 15 T CB 0.205 69.043 68.868 -0.049 0.000 1.042 15 T HN -0.061 nan 8.240 nan 0.000 0.572 16 L N -0.106 121.064 121.223 -0.088 0.000 3.128 16 L HA 0.448 4.788 4.340 0.000 0.000 0.277 16 L C 1.108 177.962 176.870 -0.027 0.000 1.171 16 L CA 0.607 55.417 54.840 -0.048 0.000 1.008 16 L CB 0.853 42.887 42.059 -0.042 0.000 1.442 16 L HN 0.234 nan 8.230 nan 0.000 0.584 17 D N -0.430 119.931 120.400 -0.065 0.000 2.366 17 D HA 0.145 4.785 4.640 0.000 0.000 0.205 17 D C 1.963 178.234 176.300 -0.048 0.000 1.022 17 D CA 0.924 54.895 54.000 -0.049 0.000 0.868 17 D CB 0.904 41.657 40.800 -0.079 0.000 0.953 17 D HN 0.199 nan 8.370 nan 0.000 0.514 18 A N 0.056 122.840 122.820 -0.060 0.000 1.855 18 A HA -0.059 4.261 4.320 0.000 0.000 0.213 18 A C 2.255 179.820 177.584 -0.032 0.000 1.195 18 A CA 1.774 53.784 52.037 -0.045 0.000 0.610 18 A CB -0.801 18.169 19.000 -0.050 0.000 0.837 18 A HN 0.276 nan 8.150 nan 0.000 0.444 19 S N 0.135 115.816 115.700 -0.032 0.000 2.402 19 S HA 0.101 4.571 4.470 0.000 0.000 0.229 19 S C 1.972 176.562 174.600 -0.016 0.000 1.021 19 S CA 1.258 59.444 58.200 -0.024 0.000 0.974 19 S CB -0.467 62.717 63.200 -0.027 0.000 0.800 19 S HN 0.842 nan 8.310 nan 0.000 0.484 20 A N 0.883 123.696 122.820 -0.013 0.000 2.067 20 A HA 0.105 4.425 4.320 0.000 0.000 0.217 20 A C 2.231 179.812 177.584 -0.006 0.000 1.156 20 A CA 1.015 53.049 52.037 -0.005 0.000 0.683 20 A CB -0.593 18.409 19.000 0.004 0.000 0.808 20 A HN 0.656 nan 8.150 nan 0.000 0.455 21 Q N -0.590 119.204 119.800 -0.011 0.000 2.212 21 Q HA -0.087 4.253 4.340 0.000 0.000 0.199 21 Q C 1.987 177.982 176.000 -0.010 0.000 0.950 21 Q CA 0.898 56.695 55.803 -0.010 0.000 0.863 21 Q CB -0.038 28.691 28.738 -0.014 0.000 0.944 21 Q HN 0.386 nan 8.270 nan 0.000 0.465 22 K N 0.963 121.356 120.400 -0.012 0.000 2.057 22 K HA -0.064 4.256 4.320 0.000 0.000 0.206 22 K C 1.913 178.508 176.600 -0.008 0.000 1.050 22 K CA 0.872 57.153 56.287 -0.011 0.000 0.935 22 K CB -0.240 32.252 32.500 -0.012 0.000 0.715 22 K HN 0.325 nan 8.250 nan 0.000 0.439 23 I N 0.719 121.284 120.570 -0.008 0.000 2.567 23 I HA -0.228 3.942 4.170 0.000 0.000 0.257 23 I C 2.049 178.164 176.117 -0.004 0.000 1.184 23 I CA 0.691 61.988 61.300 -0.006 0.000 1.451 23 I CB -0.005 37.992 38.000 -0.006 0.000 1.089 23 I HN -0.111 nan 8.210 nan 0.000 0.441 24 V N 0.523 120.435 119.914 -0.004 0.000 2.649 24 V HA -0.144 3.976 4.120 0.000 0.000 0.248 24 V C 2.088 178.181 176.094 -0.002 0.000 1.054 24 V CA 1.407 63.706 62.300 -0.002 0.000 1.073 24 V CB -0.281 31.542 31.823 -0.001 0.000 0.699 24 V HN 0.418 nan 8.190 nan 0.000 0.463 25 E N 0.298 120.495 120.200 -0.004 0.000 2.230 25 E HA 0.029 4.379 4.350 0.000 0.000 0.192 25 E C 2.197 178.795 176.600 -0.004 0.000 0.987 25 E CA 0.956 57.353 56.400 -0.004 0.000 0.841 25 E CB -0.119 29.578 29.700 -0.005 0.000 0.783 25 E HN 0.565 nan 8.360 nan 0.000 0.481 26 A N 1.348 124.166 122.820 -0.004 0.000 1.975 26 A HA 0.143 4.463 4.320 0.000 0.000 0.215 26 A C 2.301 179.883 177.584 -0.003 0.000 1.170 26 A CA 1.147 53.181 52.037 -0.004 0.000 0.656 26 A CB -0.220 18.777 19.000 -0.005 0.000 0.821 26 A HN 0.245 nan 8.150 nan 0.000 0.449 27 A N -0.239 122.579 122.820 -0.003 0.000 1.930 27 A HA -0.004 4.316 4.320 0.000 0.000 0.215 27 A C 2.229 179.812 177.584 -0.002 0.000 1.176 27 A CA 1.125 53.161 52.037 -0.002 0.000 0.632 27 A CB -0.300 18.698 19.000 -0.002 0.000 0.819 27 A HN 0.481 nan 8.150 nan 0.000 0.445 28 R N -0.933 119.566 120.500 -0.002 0.000 2.093 28 R HA 0.017 4.357 4.340 0.000 0.000 0.224 28 R C 2.397 178.696 176.300 -0.001 0.000 1.101 28 R CA 1.129 57.228 56.100 -0.001 0.000 0.979 28 R CB -0.224 30.076 30.300 -0.001 0.000 0.877 28 R HN 0.512 nan 8.270 nan 0.000 0.441 29 R N 1.038 121.537 120.500 -0.002 0.000 2.235 29 R HA -0.047 4.293 4.340 0.000 0.000 0.213 29 R C 0.519 176.818 176.300 -0.002 0.000 1.059 29 R CA 1.631 57.730 56.100 -0.002 0.000 0.997 29 R CB 0.231 30.530 30.300 -0.002 0.000 0.884 29 R HN 0.167 nan 8.270 nan 0.000 0.462 30 S N -1.689 114.010 115.700 -0.002 0.000 2.977 30 S HA 0.430 4.900 4.470 0.000 0.000 0.250 30 S C -0.147 174.452 174.600 -0.002 0.000 1.005 30 S CA -0.232 57.967 58.200 -0.002 0.000 1.081 30 S CB 1.344 64.542 63.200 -0.002 0.000 1.018 30 S HN 0.370 nan 8.310 nan 0.000 0.539 31 G N 0.408 109.208 108.800 -0.001 0.000 2.495 31 G HA2 0.669 4.629 3.960 0.000 0.000 0.294 31 G HA3 0.669 4.629 3.960 0.000 0.000 0.294 31 G C -0.473 174.426 174.900 -0.001 0.000 1.397 31 G CA -0.178 44.921 45.100 -0.001 0.000 0.790 31 G HN 0.675 nan 8.290 nan 0.000 0.486 32 A N -0.624 122.195 122.820 -0.001 0.000 2.281 32 A HA 0.594 4.914 4.320 0.000 0.000 0.271 32 A C 0.807 178.391 177.584 -0.000 0.000 1.196 32 A CA 0.019 52.056 52.037 -0.000 0.000 0.807 32 A CB -0.239 18.761 19.000 -0.000 0.000 1.138 32 A HN 0.760 nan 8.150 nan 0.000 0.506 33 Q N -1.596 118.204 119.800 0.000 0.000 2.414 33 Q HA 0.323 4.663 4.340 0.000 0.000 0.288 33 Q C -1.131 174.869 176.000 0.000 0.000 1.086 33 Q CA 0.532 56.335 55.803 0.000 0.000 0.943 33 Q CB 0.389 29.127 28.738 0.001 0.000 1.282 33 Q HN 0.391 nan 8.270 nan 0.000 0.438 34 V N 1.794 121.708 119.914 0.001 0.000 2.610 34 V HA 0.084 4.204 4.120 0.000 0.000 0.288 34 V C -0.377 175.717 176.094 0.002 0.000 1.055 34 V CA -0.766 61.534 62.300 0.001 0.000 0.902 34 V CB 1.740 33.563 31.823 0.000 0.000 1.030 34 V HN 0.919 nan 8.190 nan 0.000 0.448 35 S N 3.799 119.500 115.700 0.002 0.000 2.560 35 S HA 0.449 4.919 4.470 0.000 0.000 0.284 35 S C 0.871 175.473 174.600 0.004 0.000 1.327 35 S CA 0.322 58.524 58.200 0.003 0.000 1.055 35 S CB 1.260 64.462 63.200 0.003 0.000 0.868 35 S HN 1.326 nan 8.310 nan 0.000 0.506 36 G N 2.293 111.096 108.800 0.004 0.000 2.647 36 G HA2 0.408 4.368 3.960 0.000 0.000 0.271 36 G HA3 0.408 4.368 3.960 0.000 0.000 0.271 36 G C -2.792 172.112 174.900 0.008 0.000 1.300 36 G CA -1.370 43.733 45.100 0.005 0.000 0.997 36 G HN 0.655 nan 8.290 nan 0.000 0.533 37 P HA 0.257 nan 4.420 nan 0.000 0.276 37 P C -0.451 176.859 177.300 0.016 0.000 1.243 37 P CA 0.186 63.294 63.100 0.014 0.000 0.768 37 P CB 0.637 32.346 31.700 0.016 0.000 0.856 38 I N 5.383 125.963 120.570 0.017 0.000 2.555 38 I HA 0.241 4.411 4.170 0.000 0.000 0.275 38 I C -2.163 173.966 176.117 0.021 0.000 1.082 38 I CA -2.620 58.690 61.300 0.016 0.000 1.167 38 I CB 1.538 39.545 38.000 0.012 0.000 1.312 38 I HN 0.078 nan 8.210 nan 0.000 0.493 39 P HA 0.097 nan 4.420 nan 0.000 0.262 39 P C -0.280 177.030 177.300 0.017 0.000 1.199 39 P CA 0.245 63.364 63.100 0.031 0.000 0.763 39 P CB 0.730 32.452 31.700 0.037 0.000 0.790 40 L N 5.926 127.159 121.223 0.017 0.000 2.439 40 L HA 0.277 4.617 4.340 0.000 0.000 0.261 40 L C -1.735 175.132 176.870 -0.006 0.000 1.153 40 L CA -2.295 52.550 54.840 0.007 0.000 0.808 40 L CB -0.342 41.724 42.059 0.013 0.000 1.126 40 L HN 0.146 nan 8.230 nan 0.000 0.460 41 P HA -0.024 nan 4.420 nan 0.000 0.257 41 P C -0.612 176.666 177.300 -0.036 0.000 1.189 41 P CA 0.128 63.212 63.100 -0.027 0.000 0.780 41 P CB -0.025 31.663 31.700 -0.020 0.000 0.772 42 T N 5.730 120.242 114.554 -0.070 0.000 2.736 42 T HA 0.009 4.359 4.350 0.000 0.000 0.275 42 T C 0.724 175.391 174.700 -0.056 0.000 0.962 42 T CA -0.116 61.928 62.100 -0.093 0.000 1.214 42 T CB -0.298 68.435 68.868 -0.225 0.000 0.904 42 T HN 0.164 nan 8.240 nan 0.000 0.529 43 R N 3.358 123.850 120.500 -0.014 0.000 2.309 43 R HA 0.210 4.550 4.340 0.000 0.000 0.331 43 R C -0.427 175.873 176.300 -0.001 0.000 1.116 43 R CA -0.217 55.880 56.100 -0.005 0.000 0.970 43 R CB -0.070 30.242 30.300 0.020 0.000 1.024 43 R HN 0.363 nan 8.270 nan 0.000 0.472 44 V N 4.518 124.407 119.914 -0.041 0.000 2.427 44 V HA 0.317 4.437 4.120 0.000 0.000 0.286 44 V C 0.810 176.833 176.094 -0.118 0.000 1.034 44 V CA -0.934 61.328 62.300 -0.063 0.000 0.893 44 V CB 1.664 33.434 31.823 -0.089 0.000 0.982 44 V HN 0.511 nan 8.190 nan 0.000 0.452 45 R N 3.545 123.955 120.500 -0.149 0.000 2.490 45 R HA 0.585 4.925 4.340 0.000 0.000 0.278 45 R C -0.355 175.550 176.300 -0.658 0.000 1.069 45 R CA -0.374 55.503 56.100 -0.372 0.000 1.080 45 R CB 1.096 31.266 30.300 -0.217 0.000 1.030 45 R HN 0.654 nan 8.270 nan 0.000 0.491 46 R N 1.858 121.793 120.500 -0.943 0.000 2.621 46 R HA 0.447 4.787 4.340 0.000 0.000 0.292 46 R C -1.036 174.682 176.300 -0.970 0.000 0.969 46 R CA -0.479 55.160 56.100 -0.769 0.000 0.887 46 R CB 1.577 31.642 30.300 -0.392 0.000 1.180 46 R HN 0.434 nan 8.270 nan 0.000 0.450 47 F N 1.090 121.056 119.950 0.027 0.000 2.771 47 F HA 0.199 4.726 4.527 0.000 0.000 0.365 47 F C 0.387 176.236 175.800 0.081 0.000 1.169 47 F CA -0.972 57.065 58.000 0.062 0.000 1.093 47 F CB 2.053 41.110 39.000 0.095 0.000 1.363 47 F HN 0.378 nan 8.300 nan 0.000 0.496 48 T N 0.088 114.774 114.554 0.220 0.000 2.889 48 T HA 0.803 5.153 4.350 0.000 0.000 0.291 48 T C -0.720 174.043 174.700 0.106 0.000 0.995 48 T CA -0.621 61.590 62.100 0.185 0.000 1.092 48 T CB 1.965 70.968 68.868 0.224 0.000 0.954 48 T HN 0.425 nan 8.240 nan 0.000 0.506 49 V N 3.443 123.372 119.914 0.025 0.000 3.077 49 V HA 0.308 4.428 4.120 0.000 0.000 0.299 49 V C -0.835 175.249 176.094 -0.017 0.000 1.276 49 V CA -1.263 61.052 62.300 0.026 0.000 0.993 49 V CB 2.220 34.084 31.823 0.068 0.000 1.076 49 V HN 0.953 nan 8.190 nan 0.000 0.434 50 I N 4.468 125.037 120.570 -0.002 0.000 2.742 50 I HA 0.081 4.251 4.170 0.000 0.000 0.287 50 I C 1.685 177.809 176.117 0.011 0.000 1.186 50 I CA 0.829 62.127 61.300 -0.003 0.000 1.417 50 I CB 0.216 38.222 38.000 0.011 0.000 1.377 50 I HN 0.767 nan 8.210 nan 0.000 0.556 51 R N 4.821 125.316 120.500 -0.008 0.000 2.073 51 R HA -0.076 4.264 4.340 0.000 0.000 0.234 51 R C 1.100 177.428 176.300 0.047 0.000 1.134 51 R CA 1.085 57.185 56.100 0.000 0.000 0.952 51 R CB -0.119 30.157 30.300 -0.040 0.000 0.850 51 R HN 0.813 nan 8.270 nan 0.000 0.433 52 G N 0.508 109.361 108.800 0.089 0.000 2.441 52 G HA2 0.135 4.095 3.960 0.000 0.000 0.243 52 G HA3 0.135 4.095 3.960 0.000 0.000 0.243 52 G C -1.940 173.058 174.900 0.163 0.000 1.281 52 G CA -1.109 44.102 45.100 0.184 0.000 0.854 52 G HN 0.173 nan 8.290 nan 0.000 0.560 53 P HA -0.086 nan 4.420 nan 0.000 0.217 53 P C 1.016 178.452 177.300 0.227 0.000 1.150 53 P CA 0.703 63.897 63.100 0.157 0.000 0.832 53 P CB 0.192 31.971 31.700 0.133 0.000 0.787 54 F N 0.382 120.356 119.950 0.040 0.000 2.484 54 F HA 0.298 4.825 4.527 0.000 0.000 0.268 54 F C -0.421 175.345 175.800 -0.057 0.000 0.965 54 F CA 0.448 58.440 58.000 -0.013 0.000 1.119 54 F CB -0.123 38.858 39.000 -0.031 0.000 1.153 54 F HN -0.274 nan 8.300 nan 0.000 0.689 55 K N 0.277 120.472 120.400 -0.342 0.000 2.616 55 K HA 0.386 4.706 4.320 0.000 0.000 0.255 55 K C -1.908 174.307 176.600 -0.642 0.000 0.995 55 K CA -0.426 55.539 56.287 -0.535 0.000 0.860 55 K CB 0.547 32.540 32.500 -0.845 0.000 1.264 55 K HN 0.262 nan 8.250 nan 0.000 0.451 56 H N 2.960 121.973 119.070 -0.095 0.000 3.022 56 H HA 0.119 4.675 4.556 0.000 0.000 0.307 56 H C -0.913 174.379 175.328 -0.060 0.000 1.490 56 H CA -0.715 55.297 56.048 -0.060 0.000 1.584 56 H CB 1.040 30.783 29.762 -0.031 0.000 2.045 56 H HN 0.512 nan 8.280 nan 0.000 0.672 57 K N 2.867 123.272 120.400 0.009 0.000 3.271 57 K HA -0.016 4.304 4.320 0.000 0.000 0.281 57 K C 0.189 176.787 176.600 -0.002 0.000 1.000 57 K CA 0.793 57.074 56.287 -0.010 0.000 1.087 57 K CB -0.528 31.953 32.500 -0.032 0.000 1.214 57 K HN 0.740 nan 8.250 nan 0.000 0.313 58 D N -3.477 116.928 120.400 0.008 0.000 3.024 58 D HA -0.115 4.525 4.640 0.000 0.000 0.354 58 D C -0.205 176.071 176.300 -0.040 0.000 1.431 58 D CA 0.297 54.285 54.000 -0.021 0.000 0.842 58 D CB -0.404 40.388 40.800 -0.015 0.000 1.437 58 D HN -0.076 nan 8.370 nan 0.000 0.507 59 S N -1.495 114.167 115.700 -0.064 0.000 3.214 59 S HA -0.377 4.093 4.470 0.000 0.000 0.342 59 S C 0.653 175.186 174.600 -0.113 0.000 1.204 59 S CA 1.773 59.920 58.200 -0.087 0.000 0.984 59 S CB -2.153 60.995 63.200 -0.087 0.000 0.975 59 S HN 0.977 nan 8.310 nan 0.000 0.607 60 R N 0.541 120.964 120.500 -0.128 0.000 2.954 60 R HA 0.630 4.970 4.340 0.000 0.000 0.276 60 R C 0.345 176.489 176.300 -0.261 0.000 1.218 60 R CA -0.280 55.728 56.100 -0.154 0.000 1.149 60 R CB 0.219 30.436 30.300 -0.138 0.000 1.112 60 R HN 0.592 nan 8.270 nan 0.000 0.577 61 E N -0.699 119.324 120.200 -0.295 0.000 2.410 61 E HA 0.354 4.704 4.350 0.000 0.000 0.269 61 E C -1.579 174.729 176.600 -0.488 0.000 0.937 61 E CA -0.994 55.153 56.400 -0.422 0.000 0.793 61 E CB 1.795 31.300 29.700 -0.324 0.000 1.314 61 E HN 0.853 nan 8.360 nan 0.000 0.447 62 H N 0.138 118.845 119.070 -0.605 0.000 3.140 62 H HA 0.366 4.922 4.556 0.000 0.000 0.336 62 H C -1.534 173.409 175.328 -0.643 0.000 1.142 62 H CA -0.983 54.729 56.048 -0.560 0.000 1.308 62 H CB 0.297 29.928 29.762 -0.218 0.000 1.970 62 H HN 0.246 nan 8.280 nan 0.000 0.521 63 F N 0.645 120.695 119.950 0.166 0.000 2.671 63 F HA 0.484 5.011 4.527 0.000 0.000 0.373 63 F C 0.020 175.816 175.800 -0.007 0.000 1.122 63 F CA -1.060 56.981 58.000 0.068 0.000 1.082 63 F CB 1.591 40.639 39.000 0.080 0.000 1.399 63 F HN 0.718 nan 8.300 nan 0.000 0.509 64 E N 0.227 120.532 120.200 0.174 0.000 2.314 64 E HA 0.545 4.895 4.350 0.000 0.000 0.272 64 E C -1.973 174.628 176.600 0.002 0.000 0.884 64 E CA -1.040 55.360 56.400 -0.001 0.000 0.753 64 E CB 2.445 32.095 29.700 -0.083 0.000 1.213 64 E HN 0.473 nan 8.360 nan 0.000 0.432 65 L N 3.097 124.300 121.223 -0.035 0.000 2.282 65 L HA 0.269 4.609 4.340 0.000 0.000 0.287 65 L C -0.101 176.718 176.870 -0.085 0.000 1.075 65 L CA -0.353 54.426 54.840 -0.101 0.000 0.839 65 L CB 0.292 42.349 42.059 -0.004 0.000 1.219 65 L HN 0.509 nan 8.230 nan 0.000 0.434 66 R N 3.150 123.610 120.500 -0.066 0.000 4.164 66 R HA 0.126 4.466 4.340 0.000 0.000 0.195 66 R C -0.226 176.284 176.300 0.351 0.000 1.712 66 R CA -0.104 56.065 56.100 0.115 0.000 1.457 66 R CB -1.088 29.337 30.300 0.210 0.000 1.387 66 R HN 0.515 nan 8.270 nan 0.000 0.785 67 T N 3.029 117.773 114.554 0.317 0.000 2.961 67 T HA 0.041 4.391 4.350 0.000 0.000 0.270 67 T C 0.440 175.342 174.700 0.337 0.000 0.926 67 T CA 0.013 62.414 62.100 0.502 0.000 1.112 67 T CB -0.207 68.914 68.868 0.421 0.000 0.926 67 T HN 0.327 nan 8.240 nan 0.000 0.612 68 H N 2.360 121.544 119.070 0.190 0.000 2.465 68 H HA 0.409 4.965 4.556 0.000 0.000 0.367 68 H C 0.691 176.062 175.328 0.072 0.000 1.737 68 H CA -0.006 56.109 56.048 0.112 0.000 1.447 68 H CB 0.463 30.295 29.762 0.117 0.000 1.620 68 H HN 0.397 nan 8.280 nan 0.000 0.587 69 N N 0.148 118.948 118.700 0.166 0.000 2.431 69 N HA 0.350 5.090 4.740 0.000 0.000 0.275 69 N C -1.171 174.389 175.510 0.083 0.000 1.091 69 N CA -0.667 52.439 53.050 0.094 0.000 0.922 69 N CB 2.228 40.744 38.487 0.049 0.000 1.666 69 N HN 0.437 nan 8.380 nan 0.000 0.484 70 R N 0.815 121.353 120.500 0.063 0.000 2.668 70 R HA 0.575 4.915 4.340 0.000 0.000 0.272 70 R C -1.598 174.719 176.300 0.029 0.000 1.019 70 R CA -0.892 55.237 56.100 0.049 0.000 0.894 70 R CB 2.361 32.695 30.300 0.058 0.000 1.228 70 R HN 0.345 nan 8.270 nan 0.000 0.460 71 L N 1.883 123.119 121.223 0.023 0.000 2.438 71 L HA 0.556 4.896 4.340 0.000 0.000 0.270 71 L C -1.549 175.328 176.870 0.012 0.000 0.972 71 L CA -0.665 54.184 54.840 0.015 0.000 0.831 71 L CB 2.317 44.384 42.059 0.013 0.000 1.273 71 L HN 0.375 nan 8.230 nan 0.000 0.405 72 V N 3.816 123.734 119.914 0.008 0.000 2.577 72 V HA 0.555 4.675 4.120 0.000 0.000 0.303 72 V C -1.286 174.810 176.094 0.004 0.000 1.042 72 V CA -0.571 61.732 62.300 0.006 0.000 0.872 72 V CB 2.092 33.918 31.823 0.004 0.000 0.998 72 V HN 0.668 nan 8.190 nan 0.000 0.423 73 D N 4.938 125.340 120.400 0.003 0.000 2.425 73 D HA 0.456 5.096 4.640 0.000 0.000 0.240 73 D C -0.344 175.957 176.300 0.002 0.000 1.080 73 D CA -0.179 53.822 54.000 0.003 0.000 0.836 73 D CB 1.740 42.542 40.800 0.003 0.000 1.125 73 D HN 0.459 nan 8.370 nan 0.000 0.525 74 I N 1.331 121.902 120.570 0.001 0.000 2.437 74 I HA 0.405 4.575 4.170 0.000 0.000 0.298 74 I C 0.993 177.111 176.117 0.000 0.000 0.984 74 I CA -0.658 60.643 61.300 0.000 0.000 1.214 74 I CB 1.349 39.349 38.000 -0.000 0.000 1.365 74 I HN 0.347 nan 8.210 nan 0.000 0.469 75 I N 2.975 123.546 120.570 0.000 0.000 2.594 75 I HA 0.233 4.403 4.170 0.000 0.000 0.237 75 I C 0.364 176.481 176.117 0.000 0.000 1.071 75 I CA 0.153 61.453 61.300 0.000 0.000 1.427 75 I CB -0.478 37.522 38.000 0.000 0.000 1.218 75 I HN 0.515 nan 8.210 nan 0.000 0.444 76 N N 3.246 121.946 118.700 -0.000 0.000 2.411 76 N HA 0.235 4.975 4.740 0.000 0.000 0.259 76 N C -2.411 173.099 175.510 -0.001 0.000 1.103 76 N CA -1.142 51.908 53.050 -0.000 0.000 0.954 76 N CB 0.471 38.958 38.487 -0.000 0.000 1.085 76 N HN 0.225 nan 8.380 nan 0.000 0.485 77 P HA -0.012 nan 4.420 nan 0.000 0.246 77 P C -0.652 176.647 177.300 -0.001 0.000 1.675 77 P CA -0.118 62.982 63.100 -0.001 0.000 0.908 77 P CB -0.282 31.418 31.700 -0.001 0.000 1.890 78 N N 1.370 120.069 118.700 -0.001 0.000 2.239 78 N HA -0.073 4.667 4.740 0.000 0.000 0.225 78 N C 1.360 176.869 175.510 -0.002 0.000 1.283 78 N CA 0.199 53.248 53.050 -0.001 0.000 0.868 78 N CB 0.763 39.249 38.487 -0.001 0.000 1.098 78 N HN 0.145 nan 8.380 nan 0.000 0.436 79 R N 1.052 121.551 120.500 -0.001 0.000 2.173 79 R HA 0.000 4.340 4.340 0.000 0.000 0.208 79 R C 1.765 178.064 176.300 -0.002 0.000 1.035 79 R CA 0.688 56.787 56.100 -0.002 0.000 1.004 79 R CB -0.310 29.989 30.300 -0.002 0.000 0.917 79 R HN 0.509 nan 8.270 nan 0.000 0.462 80 K N 0.806 121.205 120.400 -0.002 0.000 2.103 80 K HA -0.060 4.260 4.320 0.000 0.000 0.204 80 K C 1.866 178.464 176.600 -0.002 0.000 1.052 80 K CA 1.894 58.180 56.287 -0.002 0.000 0.945 80 K CB -0.334 32.164 32.500 -0.002 0.000 0.722 80 K HN 0.214 nan 8.250 nan 0.000 0.443 81 T N -0.573 113.980 114.554 -0.002 0.000 2.737 81 T HA -0.070 4.280 4.350 0.000 0.000 0.265 81 T C 1.813 176.512 174.700 -0.003 0.000 1.038 81 T CA 1.124 63.222 62.100 -0.003 0.000 1.144 81 T CB -0.347 68.520 68.868 -0.002 0.000 0.866 81 T HN 0.043 nan 8.240 nan 0.000 0.434 82 I N 1.950 122.518 120.570 -0.003 0.000 2.567 82 I HA -0.043 4.127 4.170 0.000 0.000 0.257 82 I C 2.464 178.579 176.117 -0.003 0.000 1.184 82 I CA 1.293 62.591 61.300 -0.003 0.000 1.451 82 I CB -1.216 36.782 38.000 -0.003 0.000 1.089 82 I HN 0.508 nan 8.210 nan 0.000 0.441 83 E N 0.574 120.772 120.200 -0.003 0.000 2.170 83 E HA -0.233 4.117 4.350 0.000 0.000 0.191 83 E C 2.131 178.728 176.600 -0.004 0.000 0.981 83 E CA 0.512 56.910 56.400 -0.003 0.000 0.830 83 E CB 0.228 29.927 29.700 -0.003 0.000 0.775 83 E HN 0.311 nan 8.360 nan 0.000 0.470 84 Q N 0.365 120.162 119.800 -0.004 0.000 2.123 84 Q HA -0.047 4.293 4.340 0.000 0.000 0.199 84 Q C 1.978 177.975 176.000 -0.005 0.000 0.966 84 Q CA 1.182 56.983 55.803 -0.004 0.000 0.845 84 Q CB 0.015 28.750 28.738 -0.004 0.000 0.907 84 Q HN 0.323 nan 8.270 nan 0.000 0.439 85 L N -0.763 120.457 121.223 -0.005 0.000 2.023 85 L HA -0.127 4.213 4.340 0.000 0.000 0.205 85 L C 2.361 179.227 176.870 -0.006 0.000 1.073 85 L CA 1.059 55.895 54.840 -0.006 0.000 0.745 85 L CB -0.557 41.498 42.059 -0.005 0.000 0.900 85 L HN 0.337 nan 8.230 nan 0.000 0.435 86 M N 0.408 120.004 119.600 -0.006 0.000 2.110 86 M HA -0.239 4.241 4.480 0.000 0.000 0.257 86 M C 2.402 178.698 176.300 -0.006 0.000 1.071 86 M CA 2.883 58.180 55.300 -0.006 0.000 1.096 86 M CB -0.592 32.005 32.600 -0.005 0.000 1.300 86 M HN 0.504 nan 8.290 nan 0.000 0.411 87 T N -1.546 113.004 114.554 -0.006 0.000 2.671 87 T HA -0.034 4.316 4.350 0.000 0.000 0.250 87 T C 0.818 175.514 174.700 -0.007 0.000 1.068 87 T CA 0.359 62.455 62.100 -0.006 0.000 1.177 87 T CB -0.960 67.905 68.868 -0.005 0.000 0.876 87 T HN 0.274 nan 8.240 nan 0.000 0.405 88 L N 3.832 125.051 121.223 -0.006 0.000 2.536 88 L HA 0.318 4.658 4.340 0.000 0.000 0.282 88 L C -0.905 175.960 176.870 -0.008 0.000 1.147 88 L CA 0.064 54.900 54.840 -0.007 0.000 0.936 88 L CB -0.908 41.147 42.059 -0.006 0.000 1.279 88 L HN 0.603 nan 8.230 nan 0.000 0.461 89 D N 3.767 124.162 120.400 -0.009 0.000 2.836 89 D HA 0.129 4.769 4.640 0.000 0.000 0.215 89 D C -1.198 175.094 176.300 -0.012 0.000 1.255 89 D CA -0.566 53.428 54.000 -0.011 0.000 0.822 89 D CB 1.228 42.021 40.800 -0.011 0.000 1.656 89 D HN 0.261 nan 8.370 nan 0.000 0.511 90 L N 2.196 123.411 121.223 -0.014 0.000 2.709 90 L HA 0.403 4.743 4.340 0.000 0.000 0.236 90 L C -2.405 174.454 176.870 -0.019 0.000 1.266 90 L CA -1.030 53.800 54.840 -0.016 0.000 0.987 90 L CB 0.226 42.276 42.059 -0.015 0.000 1.306 90 L HN 0.262 nan 8.230 nan 0.000 0.467 91 P HA 0.409 nan 4.420 nan 0.000 0.280 91 P C 0.259 177.544 177.300 -0.025 0.000 1.278 91 P CA -0.071 63.014 63.100 -0.025 0.000 0.787 91 P CB 0.827 32.512 31.700 -0.024 0.000 1.163 92 T N -3.666 110.869 114.554 -0.031 0.000 3.513 92 T HA 0.175 4.525 4.350 0.000 0.000 0.110 92 T C 0.549 175.227 174.700 -0.036 0.000 0.537 92 T CA 0.411 62.494 62.100 -0.028 0.000 0.691 92 T CB -0.987 67.867 68.868 -0.024 0.000 0.718 92 T HN 0.405 nan 8.240 nan 0.000 0.218 93 G N 1.772 110.545 108.800 -0.045 0.000 4.044 93 G HA2 0.542 4.502 3.960 0.000 0.000 0.297 93 G HA3 0.542 4.502 3.960 0.000 0.000 0.297 93 G C -0.491 174.339 174.900 -0.117 0.000 1.101 93 G CA 0.103 45.161 45.100 -0.070 0.000 0.884 93 G HN 0.629 nan 8.290 nan 0.000 0.538 94 V N 0.408 120.266 119.914 -0.093 0.000 2.409 94 V HA 0.387 4.507 4.120 0.000 0.000 0.291 94 V C -0.561 175.480 176.094 -0.089 0.000 1.020 94 V CA -1.030 61.214 62.300 -0.094 0.000 0.848 94 V CB 1.752 33.539 31.823 -0.059 0.000 0.990 94 V HN 0.296 nan 8.190 nan 0.000 0.430 95 E N 5.798 125.935 120.200 -0.106 0.000 1.986 95 E HA 0.344 4.694 4.350 0.000 0.000 0.264 95 E C -0.174 176.395 176.600 -0.052 0.000 1.023 95 E CA -0.510 55.841 56.400 -0.082 0.000 0.834 95 E CB 0.318 29.956 29.700 -0.103 0.000 1.111 95 E HN 0.641 nan 8.360 nan 0.000 0.417 96 I N 0.578 121.125 120.570 -0.038 0.000 2.612 96 I HA 0.553 4.723 4.170 0.000 0.000 0.295 96 I C -0.488 175.618 176.117 -0.019 0.000 1.011 96 I CA -0.414 60.872 61.300 -0.024 0.000 1.326 96 I CB 1.260 39.248 38.000 -0.020 0.000 1.427 96 I HN 0.322 nan 8.210 nan 0.000 0.537 97 E N 6.312 126.505 120.200 -0.013 0.000 2.302 97 E HA 0.495 4.845 4.350 0.000 0.000 0.263 97 E C -0.920 175.676 176.600 -0.006 0.000 0.897 97 E CA -0.329 56.065 56.400 -0.009 0.000 0.809 97 E CB 2.283 31.978 29.700 -0.008 0.000 1.270 97 E HN 0.615 nan 8.360 nan 0.000 0.410 98 I N 2.719 123.286 120.570 -0.005 0.000 2.359 98 I HA 0.381 4.551 4.170 0.000 0.000 0.294 98 I C 0.048 176.164 176.117 -0.003 0.000 0.987 98 I CA -0.685 60.612 61.300 -0.004 0.000 1.225 98 I CB 0.861 38.858 38.000 -0.004 0.000 1.366 98 I HN -0.044 nan 8.210 nan 0.000 0.466 99 K N 4.340 124.739 120.400 -0.001 0.000 2.513 99 K HA 0.380 4.700 4.320 0.000 0.000 0.251 99 K C -0.239 176.361 176.600 -0.000 0.000 0.939 99 K CA -0.652 55.634 56.287 -0.001 0.000 0.793 99 K CB 2.147 34.647 32.500 -0.000 0.000 1.241 99 K HN 0.782 nan 8.250 nan 0.000 0.431 100 T N 0.000 114.554 114.554 -0.000 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 100 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658