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 1hnw_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 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 2.493 123.063 120.570 0.000 0.000 2.521 4 I HA 0.276 4.446 4.170 -0.000 0.000 0.277 4 I C -0.300 175.817 176.117 0.001 0.000 1.054 4 I CA -0.630 60.670 61.300 0.000 0.000 1.117 4 I CB 1.505 39.504 38.000 -0.001 0.000 1.217 4 I HN 0.338 nan 8.210 nan 0.000 0.469 5 R N 7.440 127.941 120.500 0.001 0.000 2.248 5 R HA 0.486 4.826 4.340 -0.000 0.000 0.337 5 R C -0.884 175.417 176.300 0.002 0.000 1.085 5 R CA -0.161 55.940 56.100 0.002 0.000 0.934 5 R CB 0.327 30.628 30.300 0.003 0.000 1.034 5 R HN 0.568 nan 8.270 nan 0.000 0.465 6 I N 3.504 124.075 120.570 0.002 0.000 2.460 6 I HA 0.334 4.504 4.170 -0.000 0.000 0.298 6 I C -0.011 176.107 176.117 0.003 0.000 0.989 6 I CA -0.715 60.585 61.300 0.001 0.000 1.173 6 I CB 1.821 39.820 38.000 -0.001 0.000 1.338 6 I HN 0.396 nan 8.210 nan 0.000 0.456 7 K N 6.583 126.984 120.400 0.002 0.000 2.621 7 K HA 0.497 4.817 4.320 -0.000 0.000 0.233 7 K C -1.308 175.294 176.600 0.003 0.000 0.972 7 K CA -0.474 55.817 56.287 0.006 0.000 0.988 7 K CB 0.952 33.456 32.500 0.007 0.000 1.187 7 K HN 0.595 nan 8.250 nan 0.000 0.471 8 L N 4.889 126.116 121.223 0.005 0.000 2.380 8 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 8 L C 0.220 177.097 176.870 0.011 0.000 1.138 8 L CA -0.158 54.683 54.840 0.001 0.000 0.832 8 L CB 0.672 42.731 42.059 0.000 0.000 1.124 8 L HN 0.579 nan 8.230 nan 0.000 0.454 9 R N 1.992 122.489 120.500 -0.005 0.000 2.626 9 R HA 0.893 5.233 4.340 -0.000 0.000 0.274 9 R C -0.792 175.481 176.300 -0.045 0.000 1.031 9 R CA -0.871 55.232 56.100 0.005 0.000 0.898 9 R CB 2.010 32.308 30.300 -0.004 0.000 1.222 9 R HN 0.659 nan 8.270 nan 0.000 0.455 10 G N 0.660 109.460 108.800 0.000 0.000 2.548 10 G HA2 0.384 4.344 3.960 -0.000 0.000 0.301 10 G HA3 0.384 4.344 3.960 -0.000 0.000 0.301 10 G C -0.893 174.103 174.900 0.160 0.000 1.349 10 G CA -0.913 44.135 45.100 -0.085 0.000 0.792 10 G HN 0.484 nan 8.290 nan 0.000 0.481 11 F N -0.856 119.176 119.950 0.137 0.000 2.453 11 F HA 0.240 4.767 4.527 -0.000 0.000 0.284 11 F C 1.165 177.080 175.800 0.192 0.000 1.065 11 F CA -0.252 57.871 58.000 0.205 0.000 1.411 11 F CB 0.762 39.833 39.000 0.118 0.000 1.131 11 F HN 0.188 nan 8.300 nan 0.000 0.582 12 D N 1.187 121.734 120.400 0.244 0.000 2.343 12 D HA -0.064 4.576 4.640 -0.000 0.000 0.255 12 D C 0.997 177.233 176.300 -0.106 0.000 1.187 12 D CA 0.093 54.138 54.000 0.075 0.000 0.875 12 D CB 0.550 41.361 40.800 0.018 0.000 1.136 12 D HN 0.389 nan 8.370 nan 0.000 0.469 13 H N 3.353 122.264 119.070 -0.265 0.000 2.563 13 H HA 0.053 4.609 4.556 -0.000 0.000 0.272 13 H C 0.171 175.390 175.328 -0.182 0.000 1.005 13 H CA 0.479 56.271 56.048 -0.427 0.000 1.171 13 H CB 0.418 29.919 29.762 -0.436 0.000 1.351 13 H HN 0.368 nan 8.280 nan 0.000 0.602 14 K N -0.285 119.749 120.400 -0.610 0.000 2.391 14 K HA 0.033 4.353 4.320 -0.000 0.000 0.197 14 K C 1.695 178.165 176.600 -0.216 0.000 1.087 14 K CA 0.429 56.440 56.287 -0.460 0.000 1.012 14 K CB 0.641 32.867 32.500 -0.456 0.000 0.925 14 K HN 0.035 nan 8.250 nan 0.000 0.547 15 T N 1.130 115.588 114.554 -0.161 0.000 3.113 15 T HA 0.116 4.466 4.350 -0.000 0.000 0.263 15 T C 1.378 176.031 174.700 -0.078 0.000 1.143 15 T CA 0.651 62.696 62.100 -0.092 0.000 1.090 15 T CB 0.128 68.960 68.868 -0.059 0.000 0.922 15 T HN 0.069 nan 8.240 nan 0.000 0.521 16 L N -0.693 120.475 121.223 -0.091 0.000 2.467 16 L HA 0.230 4.570 4.340 -0.000 0.000 0.213 16 L C 1.845 178.683 176.870 -0.052 0.000 1.053 16 L CA 0.341 55.146 54.840 -0.057 0.000 0.847 16 L CB -0.089 41.948 42.059 -0.035 0.000 1.075 16 L HN 0.021 nan 8.230 nan 0.000 0.479 17 D N 0.871 121.225 120.400 -0.077 0.000 2.378 17 D HA -0.048 4.592 4.640 -0.000 0.000 0.222 17 D C 1.634 177.905 176.300 -0.049 0.000 0.980 17 D CA 0.944 54.912 54.000 -0.053 0.000 0.907 17 D CB 0.517 41.279 40.800 -0.062 0.000 0.899 17 D HN 0.315 nan 8.370 nan 0.000 0.527 18 A N 0.034 122.819 122.820 -0.059 0.000 1.963 18 A HA -0.001 4.319 4.320 -0.000 0.000 0.211 18 A C 2.160 179.723 177.584 -0.035 0.000 1.380 18 A CA 0.905 52.913 52.037 -0.047 0.000 0.690 18 A CB -0.608 18.359 19.000 -0.055 0.000 1.060 18 A HN 0.147 nan 8.150 nan 0.000 0.498 19 S N 0.434 116.112 115.700 -0.037 0.000 2.404 19 S HA -0.246 4.224 4.470 -0.000 0.000 0.230 19 S C 2.214 176.802 174.600 -0.021 0.000 1.046 19 S CA 2.716 60.899 58.200 -0.028 0.000 1.135 19 S CB -0.772 62.409 63.200 -0.031 0.000 1.056 19 S HN 1.100 nan 8.310 nan 0.000 0.426 20 A N 0.698 123.507 122.820 -0.018 0.000 1.908 20 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 20 A C 2.218 179.797 177.584 -0.010 0.000 1.181 20 A CA 2.053 54.084 52.037 -0.010 0.000 0.627 20 A CB -1.127 17.870 19.000 -0.005 0.000 0.818 20 A HN 0.803 nan 8.150 nan 0.000 0.445 21 Q N -0.693 119.099 119.800 -0.013 0.000 2.439 21 Q HA -0.149 4.191 4.340 -0.000 0.000 0.211 21 Q C 1.744 177.738 176.000 -0.011 0.000 0.978 21 Q CA 1.312 57.109 55.803 -0.010 0.000 0.897 21 Q CB -0.030 28.700 28.738 -0.013 0.000 0.956 21 Q HN 0.707 nan 8.270 nan 0.000 0.483 22 K N -0.281 120.111 120.400 -0.013 0.000 2.056 22 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 22 K C 1.840 178.435 176.600 -0.009 0.000 1.035 22 K CA 0.679 56.959 56.287 -0.012 0.000 0.955 22 K CB -0.011 32.480 32.500 -0.014 0.000 0.769 22 K HN 0.089 nan 8.250 nan 0.000 0.447 23 I N 1.461 122.025 120.570 -0.009 0.000 2.367 23 I HA -0.294 3.876 4.170 -0.000 0.000 0.256 23 I C 2.098 178.212 176.117 -0.005 0.000 1.132 23 I CA 1.239 62.535 61.300 -0.007 0.000 1.397 23 I CB -0.467 37.528 38.000 -0.007 0.000 1.074 23 I HN -0.028 nan 8.210 nan 0.000 0.435 24 V N -0.227 119.685 119.914 -0.005 0.000 2.283 24 V HA -0.180 3.940 4.120 -0.000 0.000 0.239 24 V C 2.282 178.374 176.094 -0.003 0.000 1.035 24 V CA 1.557 63.855 62.300 -0.003 0.000 1.018 24 V CB -0.717 31.105 31.823 -0.002 0.000 0.658 24 V HN 0.373 nan 8.190 nan 0.000 0.459 25 E N 0.697 120.895 120.200 -0.004 0.000 2.097 25 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 25 E C 2.197 178.795 176.600 -0.004 0.000 1.000 25 E CA 1.518 57.915 56.400 -0.004 0.000 0.804 25 E CB -0.368 29.329 29.700 -0.005 0.000 0.740 25 E HN 0.595 nan 8.360 nan 0.000 0.454 26 A N 1.882 124.699 122.820 -0.005 0.000 1.821 26 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 26 A C 2.439 180.021 177.584 -0.004 0.000 1.216 26 A CA 1.680 53.715 52.037 -0.004 0.000 0.615 26 A CB -1.083 17.914 19.000 -0.005 0.000 0.862 26 A HN 0.296 nan 8.150 nan 0.000 0.450 27 A N -0.946 121.872 122.820 -0.004 0.000 2.285 27 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 27 A C 1.919 179.501 177.584 -0.002 0.000 1.188 27 A CA 1.274 53.310 52.037 -0.003 0.000 0.707 27 A CB -0.591 18.407 19.000 -0.003 0.000 0.771 27 A HN 0.509 nan 8.150 nan 0.000 0.488 28 R N -0.561 119.938 120.500 -0.002 0.000 2.340 28 R HA 0.097 4.437 4.340 -0.000 0.000 0.215 28 R C -0.078 176.221 176.300 -0.001 0.000 1.017 28 R CA 0.288 56.388 56.100 -0.001 0.000 1.111 28 R CB -0.010 30.289 30.300 -0.001 0.000 1.049 28 R HN 0.486 nan 8.270 nan 0.000 0.490 29 R N -1.101 119.398 120.500 -0.002 0.000 2.579 29 R HA 0.102 4.442 4.340 -0.000 0.000 0.386 29 R C -0.109 176.190 176.300 -0.002 0.000 1.065 29 R CA 0.036 56.135 56.100 -0.002 0.000 1.143 29 R CB 1.032 31.331 30.300 -0.002 0.000 1.357 29 R HN 0.086 nan 8.270 nan 0.000 0.644 30 S N -2.841 112.858 115.700 -0.001 0.000 2.474 30 S HA 0.204 4.674 4.470 -0.000 0.000 0.223 30 S C 0.404 175.003 174.600 -0.001 0.000 0.880 30 S CA -0.076 58.123 58.200 -0.002 0.000 1.579 30 S CB 0.766 63.965 63.200 -0.002 0.000 1.264 30 S HN 0.397 nan 8.310 nan 0.000 0.616 31 G N 1.359 110.158 108.800 -0.001 0.000 2.827 31 G HA2 0.755 4.715 3.960 -0.000 0.000 0.202 31 G HA3 0.755 4.715 3.960 -0.000 0.000 0.202 31 G C 0.227 175.127 174.900 -0.000 0.000 1.185 31 G CA 0.164 45.264 45.100 -0.001 0.000 0.920 31 G HN 0.769 nan 8.290 nan 0.000 0.550 32 A N -0.843 121.977 122.820 -0.000 0.000 2.394 32 A HA 0.475 4.795 4.320 -0.000 0.000 0.256 32 A C 1.100 178.685 177.584 0.000 0.000 1.700 32 A CA 1.401 53.438 52.037 0.000 0.000 0.887 32 A CB -0.307 18.693 19.000 0.001 0.000 1.487 32 A HN 0.540 nan 8.150 nan 0.000 0.641 33 Q N -1.473 118.327 119.800 0.001 0.000 2.135 33 Q HA 0.436 4.776 4.340 -0.000 0.000 0.222 33 Q C -1.245 174.756 176.000 0.001 0.000 0.808 33 Q CA 0.001 55.804 55.803 0.001 0.000 1.049 33 Q CB 0.351 29.090 28.738 0.001 0.000 1.168 33 Q HN 0.665 nan 8.270 nan 0.000 0.483 34 V N 0.150 120.064 119.914 0.001 0.000 3.627 34 V HA -0.262 3.858 4.120 -0.000 0.000 0.518 34 V C 0.648 176.743 176.094 0.003 0.000 0.682 34 V CA 0.986 63.288 62.300 0.002 0.000 2.073 34 V CB -0.738 31.085 31.823 0.001 0.000 2.489 34 V HN 0.407 nan 8.190 nan 0.000 0.513 35 S N 2.571 118.273 115.700 0.003 0.000 2.786 35 S HA 0.417 4.887 4.470 -0.000 0.000 0.223 35 S C 0.977 175.580 174.600 0.005 0.000 0.956 35 S CA 0.954 59.157 58.200 0.004 0.000 0.961 35 S CB -0.248 62.955 63.200 0.005 0.000 0.784 35 S HN 2.359 nan 8.310 nan 0.000 0.519 36 G N 3.067 111.870 108.800 0.005 0.000 2.757 36 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 36 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 36 G C -3.128 171.776 174.900 0.007 0.000 1.452 36 G CA -1.103 44.000 45.100 0.006 0.000 0.922 36 G HN 0.186 nan 8.290 nan 0.000 0.588 37 P HA 0.386 nan 4.420 nan 0.000 0.276 37 P C 0.339 177.648 177.300 0.015 0.000 1.253 37 P CA -0.080 63.026 63.100 0.010 0.000 0.766 37 P CB 0.400 32.105 31.700 0.009 0.000 0.845 38 I N 4.481 125.062 120.570 0.017 0.000 2.331 38 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 38 I C -1.237 174.898 176.117 0.029 0.000 0.998 38 I CA -3.033 58.280 61.300 0.021 0.000 1.267 38 I CB 1.396 39.406 38.000 0.017 0.000 1.386 38 I HN 0.116 nan 8.210 nan 0.000 0.476 39 P HA -0.163 nan 4.420 nan 0.000 0.202 39 P C 0.282 177.615 177.300 0.054 0.000 1.121 39 P CA 0.785 63.915 63.100 0.049 0.000 0.939 39 P CB 0.476 32.203 31.700 0.045 0.000 0.761 40 L N -2.591 118.658 121.223 0.043 0.000 0.994 40 L HA -0.045 4.295 4.340 -0.000 0.000 0.407 40 L C -2.298 174.597 176.870 0.042 0.000 1.003 40 L CA -1.039 53.825 54.840 0.039 0.000 1.203 40 L CB -1.194 40.889 42.059 0.040 0.000 0.989 40 L HN 0.219 nan 8.230 nan 0.000 0.553 41 P HA 0.033 nan 4.420 nan 0.000 0.266 41 P C -0.414 176.891 177.300 0.008 0.000 1.186 41 P CA 0.178 63.287 63.100 0.015 0.000 0.767 41 P CB 0.422 32.125 31.700 0.004 0.000 0.820 42 T N 3.551 118.096 114.554 -0.014 0.000 2.799 42 T HA 0.329 4.679 4.350 -0.000 0.000 0.286 42 T C 0.432 175.083 174.700 -0.081 0.000 0.973 42 T CA -0.631 61.425 62.100 -0.074 0.000 1.035 42 T CB 0.802 69.571 68.868 -0.165 0.000 0.932 42 T HN 0.272 nan 8.240 nan 0.000 0.469 43 R N 2.215 122.671 120.500 -0.073 0.000 2.198 43 R HA 0.515 4.855 4.340 -0.000 0.000 0.339 43 R C -0.769 175.486 176.300 -0.075 0.000 1.020 43 R CA -0.513 55.553 56.100 -0.057 0.000 0.864 43 R CB 1.004 31.290 30.300 -0.024 0.000 1.105 43 R HN 0.392 nan 8.270 nan 0.000 0.463 44 V N 4.474 124.336 119.914 -0.087 0.000 2.532 44 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 44 V C 0.270 176.293 176.094 -0.117 0.000 1.041 44 V CA -0.843 61.399 62.300 -0.097 0.000 0.926 44 V CB 1.634 33.399 31.823 -0.097 0.000 0.992 44 V HN 0.612 nan 8.190 nan 0.000 0.457 45 R N 3.884 124.304 120.500 -0.134 0.000 2.387 45 R HA 0.589 4.929 4.340 -0.000 0.000 0.314 45 R C -0.757 175.287 176.300 -0.426 0.000 0.958 45 R CA -0.802 55.135 56.100 -0.272 0.000 0.846 45 R CB 1.710 31.892 30.300 -0.195 0.000 1.147 45 R HN 0.525 nan 8.270 nan 0.000 0.447 46 R N 2.307 122.470 120.500 -0.561 0.000 2.540 46 R HA 0.505 4.845 4.340 -0.000 0.000 0.287 46 R C -0.497 175.343 176.300 -0.767 0.000 0.980 46 R CA -0.640 55.174 56.100 -0.477 0.000 0.966 46 R CB 0.805 30.906 30.300 -0.331 0.000 1.106 46 R HN 0.447 nan 8.270 nan 0.000 0.480 47 F N 0.004 120.007 119.950 0.089 0.000 2.659 47 F HA 0.261 4.788 4.527 -0.000 0.000 0.342 47 F C 0.018 175.939 175.800 0.200 0.000 1.168 47 F CA -0.604 57.488 58.000 0.153 0.000 1.003 47 F CB 2.096 41.232 39.000 0.227 0.000 1.267 47 F HN 0.158 nan 8.300 nan 0.000 0.463 48 T N 3.927 118.653 114.554 0.287 0.000 2.743 48 T HA 0.619 4.969 4.350 -0.000 0.000 0.292 48 T C -0.365 174.435 174.700 0.165 0.000 0.972 48 T CA -0.602 61.673 62.100 0.293 0.000 0.967 48 T CB 0.896 69.946 68.868 0.305 0.000 0.926 48 T HN 0.341 nan 8.240 nan 0.000 0.459 49 V N 1.747 121.714 119.914 0.089 0.000 2.735 49 V HA 0.600 4.720 4.120 -0.000 0.000 0.310 49 V C 0.073 176.174 176.094 0.012 0.000 1.061 49 V CA -1.430 60.919 62.300 0.081 0.000 0.913 49 V CB 1.549 33.465 31.823 0.155 0.000 1.005 49 V HN 0.795 nan 8.190 nan 0.000 0.428 50 I N 3.424 124.011 120.570 0.028 0.000 2.668 50 I HA 0.139 4.309 4.170 -0.000 0.000 0.285 50 I C 1.840 177.970 176.117 0.022 0.000 1.168 50 I CA 0.180 61.490 61.300 0.017 0.000 1.424 50 I CB 0.447 38.468 38.000 0.035 0.000 1.377 50 I HN 0.770 nan 8.210 nan 0.000 0.560 51 R N 4.282 124.776 120.500 -0.009 0.000 2.113 51 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 51 R C 1.164 177.477 176.300 0.022 0.000 1.129 51 R CA 1.477 57.572 56.100 -0.008 0.000 0.915 51 R CB -0.455 29.817 30.300 -0.047 0.000 0.837 51 R HN 0.822 nan 8.270 nan 0.000 0.430 52 G N 1.010 109.821 108.800 0.018 0.000 2.562 52 G HA2 0.331 4.291 3.960 -0.000 0.000 0.275 52 G HA3 0.331 4.291 3.960 -0.000 0.000 0.275 52 G C -2.281 172.688 174.900 0.115 0.000 1.196 52 G CA -1.081 44.048 45.100 0.049 0.000 0.908 52 G HN 0.122 nan 8.290 nan 0.000 0.524 53 P HA 0.317 nan 4.420 nan 0.000 0.279 53 P C -0.212 177.259 177.300 0.286 0.000 1.276 53 P CA -0.561 62.640 63.100 0.169 0.000 0.801 53 P CB 0.644 32.432 31.700 0.147 0.000 1.127 54 F N 0.284 120.271 119.950 0.061 0.000 1.999 54 F HA -0.305 4.222 4.527 0.000 0.000 0.252 54 F C 1.157 176.981 175.800 0.040 0.000 1.041 54 F CA 1.757 59.783 58.000 0.044 0.000 0.899 54 F CB -0.732 38.290 39.000 0.037 0.000 1.304 54 F HN 0.820 nan 8.300 nan 0.000 0.747 55 K N 3.921 124.122 120.400 -0.330 0.000 1.662 55 K HA -0.309 4.011 4.320 -0.000 0.000 0.637 55 K C -0.001 176.560 176.600 -0.065 0.000 1.779 55 K CA 0.990 57.102 56.287 -0.292 0.000 1.097 55 K CB -0.660 31.580 32.500 -0.434 0.000 1.876 55 K HN 1.339 nan 8.250 nan 0.000 0.629 56 H N -1.211 117.845 119.070 -0.023 0.000 2.973 56 H HA -0.095 4.461 4.556 -0.000 0.000 0.285 56 H C 1.148 176.462 175.328 -0.024 0.000 1.277 56 H CA 1.407 57.451 56.048 -0.006 0.000 1.137 56 H CB -1.805 27.967 29.762 0.017 0.000 1.326 56 H HN 0.715 nan 8.280 nan 0.000 0.398 57 K N 0.274 120.687 120.400 0.022 0.000 2.334 57 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 57 K C 0.482 177.089 176.600 0.012 0.000 1.043 57 K CA 2.338 58.626 56.287 0.002 0.000 0.933 57 K CB 0.005 32.491 32.500 -0.025 0.000 0.734 57 K HN 0.282 nan 8.250 nan 0.000 0.479 58 D N 0.547 120.964 120.400 0.029 0.000 2.427 58 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 58 D C 0.529 176.823 176.300 -0.010 0.000 1.157 58 D CA 0.001 54.005 54.000 0.006 0.000 0.828 58 D CB 0.705 41.510 40.800 0.009 0.000 0.974 58 D HN 0.221 nan 8.370 nan 0.000 0.498 59 S N 0.922 116.621 115.700 -0.002 0.000 2.331 59 S HA -0.071 4.399 4.470 -0.000 0.000 0.208 59 S C 1.024 175.569 174.600 -0.093 0.000 1.032 59 S CA 0.560 58.736 58.200 -0.039 0.000 0.991 59 S CB 0.334 63.522 63.200 -0.021 0.000 0.980 59 S HN 0.121 nan 8.310 nan 0.000 0.433 60 R N 0.340 120.779 120.500 -0.103 0.000 4.021 60 R HA -0.165 4.175 4.340 -0.000 0.000 0.205 60 R C -0.098 176.029 176.300 -0.289 0.000 0.337 60 R CA 1.529 57.514 56.100 -0.191 0.000 0.833 60 R CB -1.487 28.660 30.300 -0.254 0.000 0.966 60 R HN 0.645 nan 8.270 nan 0.000 0.572 61 E N 0.840 120.796 120.200 -0.407 0.000 7.548 61 E HA -0.210 4.140 4.350 -0.000 0.000 0.443 61 E C -1.335 174.898 176.600 -0.611 0.000 0.387 61 E CA 0.998 57.123 56.400 -0.459 0.000 0.714 61 E CB -0.399 29.080 29.700 -0.369 0.000 0.961 61 E HN 0.532 nan 8.360 nan 0.000 0.264 62 H N 2.909 121.747 119.070 -0.387 0.000 2.479 62 H HA 0.639 5.195 4.556 0.000 0.000 0.335 62 H C -0.401 174.686 175.328 -0.402 0.000 1.142 62 H CA -0.488 55.358 56.048 -0.338 0.000 1.234 62 H CB 0.926 30.608 29.762 -0.134 0.000 1.503 62 H HN 0.259 nan 8.280 nan 0.000 0.510 63 F N 1.011 121.119 119.950 0.264 0.000 2.556 63 F HA 0.268 4.795 4.527 -0.000 0.000 0.314 63 F C -0.735 175.216 175.800 0.251 0.000 1.106 63 F CA -0.975 57.160 58.000 0.225 0.000 0.911 63 F CB 2.165 41.307 39.000 0.237 0.000 1.190 63 F HN 0.581 nan 8.300 nan 0.000 0.448 64 E N 3.072 123.492 120.200 0.366 0.000 2.278 64 E HA 0.438 4.788 4.350 -0.000 0.000 0.272 64 E C -1.728 174.951 176.600 0.132 0.000 0.890 64 E CA -0.839 55.678 56.400 0.194 0.000 0.770 64 E CB 2.556 32.286 29.700 0.049 0.000 1.212 64 E HN 0.655 nan 8.360 nan 0.000 0.415 65 L N 4.210 125.503 121.223 0.117 0.000 2.287 65 L HA 0.439 4.779 4.340 -0.000 0.000 0.280 65 L C -0.599 176.200 176.870 -0.118 0.000 1.055 65 L CA -0.776 54.022 54.840 -0.070 0.000 0.863 65 L CB 0.197 42.207 42.059 -0.082 0.000 1.245 65 L HN 0.617 nan 8.230 nan 0.000 0.432 66 R N 2.281 122.717 120.500 -0.107 0.000 2.210 66 R HA 0.302 4.642 4.340 -0.000 0.000 0.338 66 R C -0.537 175.707 176.300 -0.093 0.000 1.062 66 R CA -0.517 55.508 56.100 -0.125 0.000 0.902 66 R CB 0.217 30.425 30.300 -0.155 0.000 1.050 66 R HN 0.343 nan 8.270 nan 0.000 0.461 67 T N 4.307 118.853 114.554 -0.015 0.000 2.749 67 T HA 0.134 4.484 4.350 -0.000 0.000 0.295 67 T C -0.140 174.553 174.700 -0.013 0.000 0.936 67 T CA -0.285 61.925 62.100 0.184 0.000 1.060 67 T CB 0.190 69.190 68.868 0.220 0.000 0.904 67 T HN 0.433 nan 8.240 nan 0.000 0.500 68 H N 3.272 122.453 119.070 0.184 0.000 2.496 68 H HA 0.466 5.022 4.556 -0.000 0.000 0.342 68 H C 0.091 175.462 175.328 0.073 0.000 1.170 68 H CA -0.747 55.370 56.048 0.115 0.000 1.274 68 H CB 1.264 31.101 29.762 0.125 0.000 1.538 68 H HN 0.526 nan 8.280 nan 0.000 0.542 69 N N 1.203 120.014 118.700 0.185 0.000 2.509 69 N HA 0.459 5.199 4.740 -0.000 0.000 0.280 69 N C -0.459 175.104 175.510 0.089 0.000 1.306 69 N CA -0.787 52.325 53.050 0.103 0.000 0.782 69 N CB 2.679 41.206 38.487 0.067 0.000 1.493 69 N HN 0.420 nan 8.380 nan 0.000 0.498 70 R N 0.310 120.843 120.500 0.055 0.000 2.690 70 R HA 0.355 4.695 4.340 -0.000 0.000 0.269 70 R C -0.237 176.078 176.300 0.026 0.000 1.037 70 R CA -0.609 55.514 56.100 0.040 0.000 0.877 70 R CB 1.043 31.362 30.300 0.032 0.000 1.255 70 R HN 0.444 nan 8.270 nan 0.000 0.467 71 L N 0.796 122.031 121.223 0.020 0.000 2.746 71 L HA 0.169 4.509 4.340 -0.000 0.000 0.230 71 L C 1.102 177.978 176.870 0.010 0.000 1.034 71 L CA 1.020 55.868 54.840 0.014 0.000 0.922 71 L CB -0.187 41.880 42.059 0.015 0.000 1.496 71 L HN 0.516 nan 8.230 nan 0.000 0.498 72 V N 0.172 120.092 119.914 0.010 0.000 0.672 72 V HA -0.388 3.732 4.120 -0.000 0.000 0.092 72 V C 0.137 176.234 176.094 0.005 0.000 1.066 72 V CA 1.832 64.136 62.300 0.007 0.000 3.159 72 V CB -1.225 30.600 31.823 0.004 0.000 0.346 72 V HN 0.652 nan 8.190 nan 0.000 0.322 73 D N 0.006 120.408 120.400 0.004 0.000 7.414 73 D HA -0.072 4.568 4.640 -0.000 0.000 0.249 73 D C -0.851 175.450 176.300 0.002 0.000 2.075 73 D CA 1.183 55.185 54.000 0.003 0.000 1.907 73 D CB -0.438 40.364 40.800 0.004 0.000 0.774 73 D HN 1.073 nan 8.370 nan 0.000 0.482 74 I N 1.245 121.816 120.570 0.001 0.000 2.439 74 I HA 0.501 4.671 4.170 -0.000 0.000 0.283 74 I C 0.217 176.334 176.117 0.001 0.000 1.023 74 I CA -1.000 60.300 61.300 0.001 0.000 1.100 74 I CB 1.338 39.338 38.000 0.000 0.000 1.238 74 I HN 0.190 nan 8.210 nan 0.000 0.445 75 I N 6.228 126.799 120.570 0.001 0.000 2.396 75 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 75 I C -0.137 175.980 176.117 0.001 0.000 0.999 75 I CA -0.323 60.977 61.300 0.001 0.000 1.310 75 I CB 0.803 38.804 38.000 0.001 0.000 1.404 75 I HN 0.729 nan 8.210 nan 0.000 0.496 76 N N 4.088 122.788 118.700 0.000 0.000 3.038 76 N HA -0.077 4.663 4.740 -0.000 0.000 0.257 76 N C -2.537 172.972 175.510 -0.000 0.000 1.098 76 N CA -0.235 52.815 53.050 0.000 0.000 0.669 76 N CB -1.084 37.404 38.487 0.000 0.000 1.007 76 N HN 0.366 nan 8.380 nan 0.000 0.574 77 P HA 0.162 nan 4.420 nan 0.000 0.271 77 P C -0.331 176.968 177.300 -0.001 0.000 1.218 77 P CA 0.149 63.249 63.100 -0.001 0.000 0.780 77 P CB 0.726 32.425 31.700 -0.001 0.000 0.901 78 N N 2.782 121.481 118.700 -0.001 0.000 2.673 78 N HA 0.063 4.803 4.740 -0.000 0.000 0.265 78 N C 0.733 176.242 175.510 -0.001 0.000 1.709 78 N CA -0.444 52.605 53.050 -0.001 0.000 0.792 78 N CB 0.690 39.176 38.487 -0.001 0.000 1.286 78 N HN 0.346 nan 8.380 nan 0.000 0.506 79 R N 0.592 121.091 120.500 -0.002 0.000 1.249 79 R HA -0.315 4.025 4.340 -0.000 0.000 0.032 79 R C 1.616 177.914 176.300 -0.002 0.000 0.960 79 R CA 2.389 58.488 56.100 -0.002 0.000 1.296 79 R CB -1.084 29.215 30.300 -0.002 0.000 0.453 79 R HN 0.358 nan 8.270 nan 0.000 0.505 80 K N 0.842 121.241 120.400 -0.002 0.000 2.281 80 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 80 K C 1.727 178.326 176.600 -0.002 0.000 1.046 80 K CA 2.229 58.515 56.287 -0.002 0.000 0.938 80 K CB -0.208 32.291 32.500 -0.002 0.000 0.737 80 K HN 0.495 nan 8.250 nan 0.000 0.458 81 T N 0.693 115.245 114.554 -0.002 0.000 2.701 81 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 81 T C 1.574 176.272 174.700 -0.003 0.000 1.040 81 T CA 1.568 63.667 62.100 -0.002 0.000 1.147 81 T CB -0.221 68.645 68.868 -0.002 0.000 0.865 81 T HN 0.186 nan 8.240 nan 0.000 0.426 82 I N 1.115 121.683 120.570 -0.003 0.000 3.241 82 I HA -0.028 4.142 4.170 -0.000 0.000 0.280 82 I C 2.343 178.458 176.117 -0.004 0.000 1.320 82 I CA 0.732 62.030 61.300 -0.003 0.000 1.413 82 I CB -0.317 37.682 38.000 -0.003 0.000 1.060 82 I HN 0.225 nan 8.210 nan 0.000 0.500 83 E N 1.219 121.417 120.200 -0.003 0.000 2.079 83 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 83 E C 2.028 178.626 176.600 -0.004 0.000 0.961 83 E CA 0.868 57.266 56.400 -0.004 0.000 0.823 83 E CB 0.105 29.804 29.700 -0.003 0.000 0.789 83 E HN 0.401 nan 8.360 nan 0.000 0.459 84 Q N -0.157 119.641 119.800 -0.004 0.000 2.435 84 Q HA 0.034 4.374 4.340 -0.000 0.000 0.207 84 Q C 1.271 177.267 176.000 -0.005 0.000 0.956 84 Q CA 0.394 56.194 55.803 -0.005 0.000 0.917 84 Q CB 0.388 29.123 28.738 -0.004 0.000 0.997 84 Q HN 0.297 nan 8.270 nan 0.000 0.497 85 L N -1.279 119.941 121.223 -0.005 0.000 2.611 85 L HA 0.118 4.458 4.340 -0.000 0.000 0.187 85 L C 1.410 178.276 176.870 -0.007 0.000 1.334 85 L CA -0.525 54.311 54.840 -0.006 0.000 2.722 85 L CB -0.538 41.518 42.059 -0.006 0.000 2.570 85 L HN 0.100 nan 8.230 nan 0.000 1.073 86 M N 0.121 119.717 119.600 -0.006 0.000 3.112 86 M HA -0.326 4.154 4.480 -0.000 0.000 0.287 86 M C 0.582 176.878 176.300 -0.007 0.000 0.417 86 M CA 2.353 57.649 55.300 -0.006 0.000 0.788 86 M CB -1.727 30.870 32.600 -0.005 0.000 1.779 86 M HN 0.457 nan 8.290 nan 0.000 0.505 87 T N 0.746 115.296 114.554 -0.007 0.000 3.253 87 T HA 0.643 4.993 4.350 -0.000 0.000 0.391 87 T C 0.333 175.028 174.700 -0.008 0.000 1.527 87 T CA -0.238 61.858 62.100 -0.008 0.000 1.268 87 T CB -0.008 68.856 68.868 -0.007 0.000 1.126 87 T HN 0.457 nan 8.240 nan 0.000 0.620 88 L N 1.159 122.377 121.223 -0.009 0.000 4.013 88 L HA 0.156 4.496 4.340 -0.000 0.000 0.387 88 L C 0.653 177.516 176.870 -0.011 0.000 1.204 88 L CA -0.403 54.431 54.840 -0.009 0.000 1.313 88 L CB 0.535 42.589 42.059 -0.008 0.000 1.538 88 L HN 0.514 nan 8.230 nan 0.000 0.625 89 D N 0.459 120.851 120.400 -0.012 0.000 2.346 89 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 89 D C 0.740 177.031 176.300 -0.016 0.000 1.308 89 D CA -0.003 53.988 54.000 -0.015 0.000 0.987 89 D CB 1.804 42.594 40.800 -0.017 0.000 1.114 89 D HN 0.057 nan 8.370 nan 0.000 0.529 90 L N -2.336 118.876 121.223 -0.018 0.000 2.195 90 L HA 0.110 4.450 4.340 -0.000 0.000 0.222 90 L C -1.696 175.161 176.870 -0.022 0.000 1.132 90 L CA -0.665 54.164 54.840 -0.018 0.000 1.159 90 L CB -0.729 41.319 42.059 -0.017 0.000 2.382 90 L HN 0.336 nan 8.230 nan 0.000 0.523 91 P HA -0.000 nan 4.420 nan 0.000 0.267 91 P C -0.116 177.166 177.300 -0.031 0.000 1.195 91 P CA 0.629 63.711 63.100 -0.030 0.000 0.773 91 P CB 1.094 32.772 31.700 -0.037 0.000 0.837 92 T N 0.138 114.674 114.554 -0.030 0.000 3.000 92 T HA 0.123 4.473 4.350 -0.000 0.000 0.248 92 T C 1.679 176.355 174.700 -0.040 0.000 1.034 92 T CA 0.847 62.930 62.100 -0.029 0.000 1.060 92 T CB -0.080 68.777 68.868 -0.019 0.000 0.983 92 T HN 0.599 nan 8.240 nan 0.000 0.482 93 G N 1.343 110.116 108.800 -0.044 0.000 2.985 93 G HA2 0.336 4.296 3.960 -0.000 0.000 0.209 93 G HA3 0.336 4.296 3.960 -0.000 0.000 0.209 93 G C 0.434 175.263 174.900 -0.118 0.000 1.165 93 G CA -0.030 45.030 45.100 -0.067 0.000 0.776 93 G HN 0.333 nan 8.290 nan 0.000 0.541 94 V N 0.086 119.947 119.914 -0.089 0.000 2.997 94 V HA 0.577 4.697 4.120 -0.000 0.000 0.311 94 V C -0.194 175.844 176.094 -0.093 0.000 1.066 94 V CA -0.794 61.450 62.300 -0.093 0.000 1.039 94 V CB 1.938 33.725 31.823 -0.061 0.000 1.081 94 V HN 0.208 nan 8.190 nan 0.000 0.467 95 E N 2.443 122.590 120.200 -0.089 0.000 2.367 95 E HA 0.358 4.708 4.350 -0.000 0.000 0.292 95 E C -1.619 174.949 176.600 -0.053 0.000 0.900 95 E CA -0.314 56.042 56.400 -0.073 0.000 0.807 95 E CB 1.534 31.177 29.700 -0.095 0.000 1.337 95 E HN 0.603 nan 8.360 nan 0.000 0.394 96 I N 1.681 122.229 120.570 -0.037 0.000 3.210 96 I HA 0.494 4.664 4.170 -0.000 0.000 0.316 96 I C 0.188 176.293 176.117 -0.019 0.000 1.067 96 I CA -0.795 60.490 61.300 -0.025 0.000 1.047 96 I CB 1.019 39.007 38.000 -0.019 0.000 1.352 96 I HN 0.323 nan 8.210 nan 0.000 0.565 97 E N 2.659 122.852 120.200 -0.013 0.000 2.397 97 E HA 0.537 4.887 4.350 -0.000 0.000 0.293 97 E C -1.392 175.205 176.600 -0.005 0.000 0.930 97 E CA -0.341 56.054 56.400 -0.008 0.000 0.793 97 E CB 2.664 32.361 29.700 -0.006 0.000 1.259 97 E HN 0.436 nan 8.360 nan 0.000 0.406 98 I N 0.643 121.211 120.570 -0.005 0.000 2.828 98 I HA 0.522 4.692 4.170 -0.000 0.000 0.302 98 I C -0.275 175.841 176.117 -0.002 0.000 1.101 98 I CA -0.905 60.393 61.300 -0.003 0.000 1.031 98 I CB 2.277 40.275 38.000 -0.004 0.000 1.231 98 I HN 0.155 nan 8.210 nan 0.000 0.427 99 K N 3.752 124.151 120.400 -0.001 0.000 2.897 99 K HA 0.392 4.712 4.320 -0.000 0.000 0.243 99 K C -0.187 176.413 176.600 0.000 0.000 1.189 99 K CA -0.179 56.107 56.287 -0.000 0.000 1.032 99 K CB 1.570 34.070 32.500 0.000 0.000 1.302 99 K HN 0.937 nan 8.250 nan 0.000 0.568 100 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 -0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658