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 3kis_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 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.500 32.500 0.000 0.000 1.064 4 I N 2.675 123.245 120.570 0.001 0.000 2.353 4 I HA 0.333 4.503 4.170 0.000 0.000 0.293 4 I C -0.027 176.090 176.117 0.001 0.000 0.992 4 I CA -0.384 60.916 61.300 0.000 0.000 1.268 4 I CB 1.121 39.121 38.000 -0.000 0.000 1.387 4 I HN 0.053 nan 8.210 nan 0.000 0.478 5 R N 6.319 126.820 120.500 0.001 0.000 2.668 5 R HA 0.868 5.208 4.340 0.000 0.000 0.279 5 R C -1.433 174.868 176.300 0.001 0.000 0.976 5 R CA -0.703 55.398 56.100 0.002 0.000 0.978 5 R CB 1.551 31.853 30.300 0.003 0.000 1.133 5 R HN 0.701 nan 8.270 nan 0.000 0.484 6 I N -0.311 120.260 120.570 0.002 0.000 2.692 6 I HA 0.456 4.626 4.170 0.000 0.000 0.293 6 I C -1.336 174.782 176.117 0.003 0.000 1.200 6 I CA -0.923 60.378 61.300 0.001 0.000 1.036 6 I CB 2.017 40.016 38.000 -0.001 0.000 1.258 6 I HN 0.301 nan 8.210 nan 0.000 0.421 7 K N 5.649 126.050 120.400 0.002 0.000 2.206 7 K HA 0.623 4.943 4.320 0.000 0.000 0.264 7 K C -1.135 175.466 176.600 0.002 0.000 0.967 7 K CA -0.424 55.866 56.287 0.005 0.000 0.844 7 K CB 2.242 34.745 32.500 0.005 0.000 1.099 7 K HN 0.720 nan 8.250 nan 0.000 0.441 8 L N 4.456 125.683 121.223 0.007 0.000 2.445 8 L HA 0.366 4.706 4.340 0.000 0.000 0.252 8 L C 0.334 177.212 176.870 0.014 0.000 1.105 8 L CA -0.389 54.453 54.840 0.003 0.000 0.943 8 L CB 0.754 42.814 42.059 0.002 0.000 1.277 8 L HN 0.348 nan 8.230 nan 0.000 0.465 9 R N 0.680 121.183 120.500 0.004 0.000 2.541 9 R HA 0.882 5.222 4.340 0.000 0.000 0.254 9 R C 0.278 176.570 176.300 -0.013 0.000 1.130 9 R CA -0.286 55.823 56.100 0.016 0.000 1.152 9 R CB 1.315 31.611 30.300 -0.007 0.000 1.222 9 R HN 0.555 nan 8.270 nan 0.000 0.579 10 G N -0.939 107.852 108.800 -0.014 0.000 2.356 10 G HA2 0.060 4.020 3.960 0.000 0.000 0.288 10 G HA3 0.060 4.020 3.960 0.000 0.000 0.288 10 G C -0.671 174.307 174.900 0.131 0.000 1.302 10 G CA -0.850 44.193 45.100 -0.094 0.000 0.887 10 G HN 0.517 nan 8.290 nan 0.000 0.521 11 F N -0.414 119.639 119.950 0.171 0.000 2.727 11 F HA 0.316 4.843 4.527 0.000 0.000 0.302 11 F C 0.689 176.702 175.800 0.355 0.000 1.107 11 F CA -0.022 58.111 58.000 0.221 0.000 1.277 11 F CB 1.175 40.238 39.000 0.105 0.000 1.079 11 F HN 0.295 nan 8.300 nan 0.000 0.594 12 D N -0.173 120.449 120.400 0.369 0.000 2.391 12 D HA 0.093 4.733 4.640 0.000 0.000 0.245 12 D C 0.874 177.184 176.300 0.017 0.000 1.069 12 D CA -0.300 53.833 54.000 0.221 0.000 0.831 12 D CB 0.892 41.757 40.800 0.108 0.000 1.204 12 D HN 0.144 nan 8.370 nan 0.000 0.503 13 H N 3.461 122.372 119.070 -0.266 0.000 2.372 13 H HA 0.085 4.641 4.556 0.000 0.000 0.301 13 H C 0.788 176.029 175.328 -0.145 0.000 1.065 13 H CA 0.660 56.503 56.048 -0.341 0.000 1.364 13 H CB -0.003 29.495 29.762 -0.440 0.000 1.406 13 H HN 0.339 nan 8.280 nan 0.000 0.521 14 K N 0.717 120.662 120.400 -0.758 0.000 2.360 14 K HA -0.067 4.253 4.320 0.000 0.000 0.201 14 K C 1.689 178.164 176.600 -0.208 0.000 1.046 14 K CA 1.641 57.658 56.287 -0.449 0.000 0.945 14 K CB 0.095 32.330 32.500 -0.442 0.000 0.750 14 K HN 0.611 nan 8.250 nan 0.000 0.464 15 T N -2.277 112.182 114.554 -0.160 0.000 2.985 15 T HA 0.096 4.446 4.350 0.000 0.000 0.254 15 T C 1.390 176.053 174.700 -0.061 0.000 1.021 15 T CA -0.383 61.666 62.100 -0.085 0.000 0.957 15 T CB 0.225 69.059 68.868 -0.055 0.000 1.047 15 T HN 0.019 nan 8.240 nan 0.000 0.511 16 L N 0.952 122.134 121.223 -0.067 0.000 2.477 16 L HA 0.324 4.664 4.340 0.000 0.000 0.220 16 L C 1.335 178.182 176.870 -0.038 0.000 1.106 16 L CA 1.394 56.209 54.840 -0.042 0.000 0.851 16 L CB -0.182 41.855 42.059 -0.037 0.000 0.994 16 L HN 0.221 nan 8.230 nan 0.000 0.462 17 D N -0.285 120.084 120.400 -0.052 0.000 2.259 17 D HA 0.030 4.670 4.640 0.000 0.000 0.216 17 D C 2.232 178.511 176.300 -0.034 0.000 0.961 17 D CA 1.128 55.107 54.000 -0.036 0.000 0.878 17 D CB 0.514 41.292 40.800 -0.037 0.000 1.009 17 D HN 0.264 nan 8.370 nan 0.000 0.490 18 A N -0.007 122.785 122.820 -0.046 0.000 1.851 18 A HA -0.129 4.191 4.320 0.000 0.000 0.216 18 A C 2.031 179.598 177.584 -0.028 0.000 1.195 18 A CA 1.742 53.757 52.037 -0.038 0.000 0.622 18 A CB -0.801 18.172 19.000 -0.044 0.000 0.831 18 A HN 0.223 nan 8.150 nan 0.000 0.444 19 S N -0.621 115.062 115.700 -0.029 0.000 2.954 19 S HA 0.435 4.905 4.470 0.000 0.000 0.234 19 S C 1.002 175.591 174.600 -0.018 0.000 0.978 19 S CA 0.466 58.652 58.200 -0.022 0.000 1.045 19 S CB -0.245 62.941 63.200 -0.024 0.000 0.807 19 S HN 0.792 nan 8.310 nan 0.000 0.508 20 A N 1.016 123.826 122.820 -0.017 0.000 1.876 20 A HA 0.269 4.589 4.320 0.000 0.000 0.193 20 A C 1.409 178.987 177.584 -0.009 0.000 1.883 20 A CA -0.133 51.897 52.037 -0.011 0.000 1.052 20 A CB -0.393 18.602 19.000 -0.010 0.000 1.049 20 A HN 0.361 nan 8.150 nan 0.000 0.615 21 Q N -0.327 119.466 119.800 -0.010 0.000 2.561 21 Q HA -0.115 4.225 4.340 0.000 0.000 0.217 21 Q C 1.562 177.557 176.000 -0.009 0.000 0.980 21 Q CA 1.102 56.900 55.803 -0.008 0.000 0.927 21 Q CB 0.076 28.808 28.738 -0.009 0.000 0.980 21 Q HN 0.415 nan 8.270 nan 0.000 0.525 22 K N 0.396 120.789 120.400 -0.010 0.000 2.276 22 K HA 0.065 4.385 4.320 0.000 0.000 0.198 22 K C 1.175 177.770 176.600 -0.008 0.000 1.052 22 K CA 0.377 56.658 56.287 -0.010 0.000 0.984 22 K CB 0.257 32.749 32.500 -0.012 0.000 0.836 22 K HN 0.286 nan 8.250 nan 0.000 0.490 23 I N 1.614 122.179 120.570 -0.008 0.000 3.686 23 I HA -0.062 4.108 4.170 0.000 0.000 0.308 23 I C 0.956 177.071 176.117 -0.005 0.000 1.254 23 I CA 0.112 61.408 61.300 -0.006 0.000 1.175 23 I CB 0.360 38.356 38.000 -0.007 0.000 1.009 23 I HN -0.193 nan 8.210 nan 0.000 0.459 24 V N -0.403 119.508 119.914 -0.004 0.000 3.497 24 V HA 0.084 4.204 4.120 0.000 0.000 0.272 24 V C 1.642 177.735 176.094 -0.003 0.000 1.474 24 V CA 0.336 62.635 62.300 -0.003 0.000 1.025 24 V CB 0.425 32.247 31.823 -0.002 0.000 0.820 24 V HN 0.322 nan 8.190 nan 0.000 0.437 25 E N 0.634 120.831 120.200 -0.004 0.000 2.481 25 E HA 0.345 4.695 4.350 0.000 0.000 0.198 25 E C 1.167 177.765 176.600 -0.004 0.000 1.027 25 E CA 0.622 57.020 56.400 -0.004 0.000 0.900 25 E CB 0.834 30.532 29.700 -0.005 0.000 0.993 25 E HN 0.456 nan 8.360 nan 0.000 0.482 26 A N 0.127 122.945 122.820 -0.004 0.000 2.610 26 A HA 0.606 4.926 4.320 0.000 0.000 0.291 26 A C 0.969 178.551 177.584 -0.004 0.000 1.116 26 A CA 0.275 52.310 52.037 -0.004 0.000 0.963 26 A CB 0.480 19.477 19.000 -0.005 0.000 1.220 26 A HN 0.164 nan 8.150 nan 0.000 0.530 27 A N -0.419 122.399 122.820 -0.003 0.000 1.878 27 A HA 0.264 4.584 4.320 0.000 0.000 0.201 27 A C 1.803 179.385 177.584 -0.002 0.000 1.684 27 A CA 0.462 52.497 52.037 -0.003 0.000 1.113 27 A CB -0.049 18.950 19.000 -0.003 0.000 1.131 27 A HN 0.277 nan 8.150 nan 0.000 0.472 28 R N 0.229 120.728 120.500 -0.002 0.000 2.083 28 R HA -0.121 4.219 4.340 0.000 0.000 0.237 28 R C 2.370 178.669 176.300 -0.002 0.000 1.137 28 R CA 1.838 57.938 56.100 -0.001 0.000 0.951 28 R CB -0.256 30.043 30.300 -0.001 0.000 0.851 28 R HN 0.517 nan 8.270 nan 0.000 0.434 29 R N 0.425 120.924 120.500 -0.002 0.000 2.189 29 R HA 0.006 4.346 4.340 0.000 0.000 0.218 29 R C 1.187 177.486 176.300 -0.002 0.000 1.074 29 R CA 1.118 57.217 56.100 -0.002 0.000 0.991 29 R CB 0.122 30.421 30.300 -0.002 0.000 0.883 29 R HN 0.040 nan 8.270 nan 0.000 0.457 30 S N -0.361 115.338 115.700 -0.002 0.000 2.660 30 S HA 0.168 4.638 4.470 0.000 0.000 0.228 30 S C 0.668 175.267 174.600 -0.002 0.000 0.966 30 S CA 0.465 58.663 58.200 -0.002 0.000 0.940 30 S CB 0.673 63.871 63.200 -0.002 0.000 0.773 30 S HN 0.742 nan 8.310 nan 0.000 0.535 31 G N 0.884 109.683 108.800 -0.001 0.000 1.732 31 G HA2 0.212 4.172 3.960 0.000 0.000 0.054 31 G HA3 0.212 4.172 3.960 0.000 0.000 0.054 31 G C -0.196 174.704 174.900 -0.001 0.000 0.951 31 G CA -0.349 44.750 45.100 -0.001 0.000 1.146 31 G HN 0.584 nan 8.290 nan 0.000 0.353 32 A N 0.523 123.342 122.820 -0.001 0.000 2.327 32 A HA 0.661 4.981 4.320 0.000 0.000 0.255 32 A C 0.562 178.145 177.584 -0.000 0.000 1.099 32 A CA 0.430 52.467 52.037 -0.000 0.000 0.801 32 A CB 0.056 19.056 19.000 -0.000 0.000 1.062 32 A HN 0.661 nan 8.150 nan 0.000 0.496 33 Q N -0.896 118.904 119.800 -0.000 0.000 2.317 33 Q HA 0.533 4.873 4.340 0.000 0.000 0.229 33 Q C -0.785 175.215 176.000 0.000 0.000 0.984 33 Q CA -0.474 55.329 55.803 0.000 0.000 0.911 33 Q CB 1.211 29.949 28.738 0.000 0.000 1.217 33 Q HN 0.491 nan 8.270 nan 0.000 0.501 34 V N 0.172 120.087 119.914 0.000 0.000 3.040 34 V HA 0.308 4.428 4.120 0.000 0.000 0.312 34 V C -0.483 175.612 176.094 0.001 0.000 1.115 34 V CA -1.026 61.275 62.300 0.001 0.000 0.998 34 V CB 2.101 33.924 31.823 0.000 0.000 1.042 34 V HN 0.907 nan 8.190 nan 0.000 0.433 35 S N 1.468 117.169 115.700 0.002 0.000 2.416 35 S HA 0.527 4.997 4.470 0.000 0.000 0.287 35 S C 0.615 175.217 174.600 0.003 0.000 1.139 35 S CA -0.050 58.152 58.200 0.003 0.000 1.058 35 S CB 0.505 63.707 63.200 0.003 0.000 0.967 35 S HN 1.533 nan 8.310 nan 0.000 0.495 36 G N 3.848 112.650 108.800 0.003 0.000 3.185 36 G HA2 0.143 4.103 3.960 0.000 0.000 0.230 36 G HA3 0.143 4.103 3.960 0.000 0.000 0.230 36 G C -2.634 172.269 174.900 0.005 0.000 1.240 36 G CA -0.916 44.186 45.100 0.004 0.000 0.859 36 G HN 0.613 nan 8.290 nan 0.000 0.589 37 P HA 0.127 nan 4.420 nan 0.000 0.264 37 P C 0.204 177.510 177.300 0.010 0.000 1.236 37 P CA 0.256 63.360 63.100 0.007 0.000 0.811 37 P CB 0.047 31.750 31.700 0.006 0.000 0.840 38 I N 3.009 123.586 120.570 0.011 0.000 2.325 38 I HA 0.492 4.662 4.170 0.000 0.000 0.291 38 I C -2.382 173.746 176.117 0.018 0.000 1.019 38 I CA -2.993 58.315 61.300 0.013 0.000 1.302 38 I CB 1.535 39.542 38.000 0.012 0.000 1.401 38 I HN 0.111 nan 8.210 nan 0.000 0.485 39 P HA 0.320 nan 4.420 nan 0.000 0.291 39 P C -0.487 176.833 177.300 0.033 0.000 1.340 39 P CA -0.248 62.870 63.100 0.029 0.000 0.799 39 P CB 1.420 33.138 31.700 0.029 0.000 0.917 40 L N 6.087 127.334 121.223 0.039 0.000 2.464 40 L HA 0.297 4.637 4.340 0.000 0.000 0.264 40 L C -1.369 175.529 176.870 0.047 0.000 1.199 40 L CA -1.910 52.953 54.840 0.038 0.000 0.818 40 L CB 0.159 42.241 42.059 0.039 0.000 1.102 40 L HN 0.254 nan 8.230 nan 0.000 0.473 41 P HA 0.040 nan 4.420 nan 0.000 0.268 41 P C -0.736 176.590 177.300 0.043 0.000 1.205 41 P CA -0.279 62.842 63.100 0.035 0.000 0.771 41 P CB 0.458 32.170 31.700 0.021 0.000 0.858 42 T N 3.828 118.408 114.554 0.042 0.000 2.907 42 T HA 0.204 4.554 4.350 0.000 0.000 0.298 42 T C 0.636 175.332 174.700 -0.006 0.000 1.017 42 T CA -0.422 61.693 62.100 0.027 0.000 1.118 42 T CB 0.223 69.092 68.868 0.001 0.000 0.948 42 T HN 0.231 nan 8.240 nan 0.000 0.531 43 R N 2.799 123.290 120.500 -0.014 0.000 2.346 43 R HA 0.353 4.693 4.340 0.000 0.000 0.309 43 R C -0.648 175.632 176.300 -0.032 0.000 1.119 43 R CA -0.412 55.682 56.100 -0.010 0.000 1.112 43 R CB 0.243 30.553 30.300 0.018 0.000 1.132 43 R HN 0.410 nan 8.270 nan 0.000 0.538 44 V N 2.990 122.876 119.914 -0.047 0.000 2.775 44 V HA 0.280 4.400 4.120 0.000 0.000 0.299 44 V C 0.905 176.973 176.094 -0.042 0.000 1.062 44 V CA -0.260 62.005 62.300 -0.058 0.000 1.063 44 V CB 1.026 32.813 31.823 -0.061 0.000 0.994 44 V HN 0.509 nan 8.190 nan 0.000 0.483 45 R N 2.769 123.252 120.500 -0.028 0.000 2.545 45 R HA 0.437 4.777 4.340 0.000 0.000 0.289 45 R C -0.724 175.578 176.300 0.004 0.000 1.327 45 R CA -0.822 55.264 56.100 -0.023 0.000 1.040 45 R CB 0.694 31.028 30.300 0.056 0.000 1.176 45 R HN 0.662 nan 8.270 nan 0.000 0.518 46 R N 2.167 122.608 120.500 -0.098 0.000 2.490 46 R HA 0.261 4.601 4.340 0.000 0.000 0.280 46 R C -0.943 175.243 176.300 -0.191 0.000 1.077 46 R CA 0.414 56.468 56.100 -0.078 0.000 1.065 46 R CB 0.416 30.634 30.300 -0.137 0.000 1.003 46 R HN 0.324 nan 8.270 nan 0.000 0.470 47 F N 0.813 120.748 119.950 -0.025 0.000 2.532 47 F HA 0.279 4.806 4.527 0.000 0.000 0.365 47 F C 0.086 175.881 175.800 -0.008 0.000 1.112 47 F CA -0.428 57.580 58.000 0.013 0.000 1.082 47 F CB 1.727 40.778 39.000 0.085 0.000 1.319 47 F HN 0.309 nan 8.300 nan 0.000 0.457 48 T N 2.901 117.520 114.554 0.107 0.000 2.889 48 T HA 0.664 5.014 4.350 0.000 0.000 0.291 48 T C -0.944 173.780 174.700 0.040 0.000 0.995 48 T CA -0.303 61.872 62.100 0.125 0.000 1.092 48 T CB 1.452 70.410 68.868 0.150 0.000 0.954 48 T HN 0.352 nan 8.240 nan 0.000 0.506 49 V N 4.859 124.747 119.914 -0.043 0.000 3.023 49 V HA 0.348 4.468 4.120 0.000 0.000 0.294 49 V C -1.203 174.845 176.094 -0.076 0.000 1.324 49 V CA -1.184 61.093 62.300 -0.038 0.000 0.979 49 V CB 2.003 33.827 31.823 0.002 0.000 1.093 49 V HN 0.848 nan 8.190 nan 0.000 0.434 50 I N 3.719 124.267 120.570 -0.037 0.000 2.598 50 I HA 0.365 4.535 4.170 0.000 0.000 0.284 50 I C 1.299 177.414 176.117 -0.003 0.000 1.140 50 I CA 0.215 61.498 61.300 -0.028 0.000 1.420 50 I CB -0.018 37.980 38.000 -0.005 0.000 1.387 50 I HN 0.755 nan 8.210 nan 0.000 0.553 51 R N 4.886 125.380 120.500 -0.009 0.000 2.280 51 R HA -0.049 4.291 4.340 0.000 0.000 0.209 51 R C 1.284 177.622 176.300 0.063 0.000 1.059 51 R CA 1.235 57.344 56.100 0.015 0.000 0.847 51 R CB -1.013 29.285 30.300 -0.004 0.000 0.763 51 R HN 0.904 nan 8.270 nan 0.000 0.452 52 G N 1.569 110.424 108.800 0.093 0.000 2.614 52 G HA2 -0.096 3.864 3.960 0.000 0.000 0.229 52 G HA3 -0.096 3.864 3.960 0.000 0.000 0.229 52 G C -1.407 173.595 174.900 0.170 0.000 1.232 52 G CA -0.627 44.572 45.100 0.165 0.000 0.857 52 G HN 0.352 nan 8.290 nan 0.000 0.560 53 P HA 0.033 nan 4.420 nan 0.000 0.231 53 P C 0.865 178.311 177.300 0.244 0.000 1.168 53 P CA 0.637 63.836 63.100 0.165 0.000 0.779 53 P CB 0.294 32.071 31.700 0.129 0.000 0.844 54 F N 0.797 120.772 119.950 0.042 0.000 2.376 54 F HA 0.455 4.982 4.527 0.000 0.000 0.234 54 F C 0.159 175.900 175.800 -0.098 0.000 1.010 54 F CA 0.330 58.314 58.000 -0.027 0.000 1.100 54 F CB 0.250 39.225 39.000 -0.041 0.000 1.360 54 F HN -0.409 nan 8.300 nan 0.000 0.649 55 K N 0.139 120.363 120.400 -0.293 0.000 2.656 55 K HA 0.292 4.612 4.320 0.000 0.000 0.253 55 K C -1.532 174.624 176.600 -0.740 0.000 1.002 55 K CA -0.303 55.690 56.287 -0.491 0.000 0.880 55 K CB 0.881 33.014 32.500 -0.612 0.000 1.232 55 K HN 0.339 nan 8.250 nan 0.000 0.456 56 H N 1.592 120.641 119.070 -0.035 0.000 3.591 56 H HA -0.001 4.555 4.556 0.000 0.000 0.232 56 H C 0.674 175.980 175.328 -0.036 0.000 1.304 56 H CA -0.314 55.722 56.048 -0.019 0.000 1.112 56 H CB 0.784 30.548 29.762 0.004 0.000 2.909 56 H HN 0.452 nan 8.280 nan 0.000 0.595 57 K N 1.104 121.500 120.400 -0.005 0.000 2.303 57 K HA -0.222 4.098 4.320 0.000 0.000 0.208 57 K C 0.425 177.017 176.600 -0.013 0.000 1.035 57 K CA 2.029 58.303 56.287 -0.023 0.000 0.934 57 K CB 0.257 32.727 32.500 -0.050 0.000 0.759 57 K HN 0.357 nan 8.250 nan 0.000 0.490 58 D N -1.220 119.182 120.400 0.003 0.000 2.406 58 D HA 0.009 4.649 4.640 0.000 0.000 0.288 58 D C -0.451 175.839 176.300 -0.017 0.000 1.186 58 D CA 0.112 54.105 54.000 -0.013 0.000 1.098 58 D CB -0.204 40.591 40.800 -0.008 0.000 1.160 58 D HN 0.060 nan 8.370 nan 0.000 0.561 59 S N 0.117 115.799 115.700 -0.031 0.000 4.062 59 S HA -0.216 4.254 4.470 0.000 0.000 0.169 59 S C 0.398 174.962 174.600 -0.059 0.000 0.452 59 S CA 0.660 58.831 58.200 -0.048 0.000 1.350 59 S CB -0.751 62.428 63.200 -0.035 0.000 1.747 59 S HN 0.397 nan 8.310 nan 0.000 0.311 60 R N 2.441 122.879 120.500 -0.104 0.000 3.378 60 R HA 0.753 5.093 4.340 0.000 0.000 0.224 60 R C -0.353 175.835 176.300 -0.187 0.000 1.689 60 R CA -1.153 54.873 56.100 -0.124 0.000 0.985 60 R CB 0.675 30.900 30.300 -0.126 0.000 1.957 60 R HN 0.467 nan 8.270 nan 0.000 0.541 61 E N 0.299 120.355 120.200 -0.241 0.000 2.352 61 E HA 0.271 4.621 4.350 0.000 0.000 0.280 61 E C -1.858 174.499 176.600 -0.406 0.000 0.930 61 E CA -0.754 55.468 56.400 -0.296 0.000 0.765 61 E CB 2.147 31.732 29.700 -0.192 0.000 1.219 61 E HN 0.792 nan 8.360 nan 0.000 0.434 62 H N 1.481 120.283 119.070 -0.446 0.000 2.865 62 H HA 0.540 5.096 4.556 0.000 0.000 0.362 62 H C -1.337 173.733 175.328 -0.430 0.000 1.114 62 H CA -1.043 54.692 56.048 -0.521 0.000 1.208 62 H CB 0.842 30.478 29.762 -0.211 0.000 1.727 62 H HN 0.139 nan 8.280 nan 0.000 0.534 63 F N 0.576 120.625 119.950 0.165 0.000 2.497 63 F HA 0.397 4.924 4.527 0.000 0.000 0.331 63 F C 0.334 176.172 175.800 0.063 0.000 1.060 63 F CA -1.060 56.978 58.000 0.064 0.000 0.989 63 F CB 1.526 40.537 39.000 0.019 0.000 1.245 63 F HN 0.703 nan 8.300 nan 0.000 0.486 64 E N 0.344 120.673 120.200 0.215 0.000 2.336 64 E HA 0.691 5.041 4.350 0.000 0.000 0.267 64 E C -1.955 174.672 176.600 0.045 0.000 0.906 64 E CA -1.170 55.302 56.400 0.119 0.000 0.781 64 E CB 2.683 32.389 29.700 0.010 0.000 1.261 64 E HN 0.489 nan 8.360 nan 0.000 0.436 65 L N 1.720 122.952 121.223 0.015 0.000 2.388 65 L HA 0.397 4.737 4.340 0.000 0.000 0.267 65 L C -1.024 175.739 176.870 -0.177 0.000 0.995 65 L CA -0.372 54.374 54.840 -0.156 0.000 0.864 65 L CB 1.041 43.002 42.059 -0.164 0.000 1.216 65 L HN 0.524 nan 8.230 nan 0.000 0.430 66 R N 2.909 123.275 120.500 -0.224 0.000 2.234 66 R HA 0.429 4.769 4.340 0.000 0.000 0.324 66 R C -0.402 175.707 176.300 -0.318 0.000 1.054 66 R CA -0.236 55.686 56.100 -0.297 0.000 0.912 66 R CB 0.810 30.871 30.300 -0.399 0.000 1.030 66 R HN 0.500 nan 8.270 nan 0.000 0.455 67 T N 4.615 119.082 114.554 -0.146 0.000 3.355 67 T HA 0.159 4.509 4.350 0.000 0.000 0.376 67 T C -0.470 174.241 174.700 0.018 0.000 1.683 67 T CA -0.717 61.442 62.100 0.099 0.000 1.269 67 T CB -0.262 68.732 68.868 0.210 0.000 1.158 67 T HN 0.517 nan 8.240 nan 0.000 0.703 68 H N 1.083 120.233 119.070 0.134 0.000 2.639 68 H HA 0.552 5.108 4.556 0.000 0.000 0.373 68 H C 0.575 175.943 175.328 0.067 0.000 1.372 68 H CA -0.746 55.351 56.048 0.081 0.000 1.448 68 H CB 0.476 30.282 29.762 0.072 0.000 1.544 68 H HN 0.256 nan 8.280 nan 0.000 0.615 69 N N -0.239 118.579 118.700 0.198 0.000 2.647 69 N HA 0.512 5.252 4.740 0.000 0.000 0.266 69 N C -0.971 174.585 175.510 0.076 0.000 1.373 69 N CA -0.872 52.244 53.050 0.109 0.000 0.807 69 N CB 2.596 41.128 38.487 0.075 0.000 1.513 69 N HN 0.482 nan 8.380 nan 0.000 0.505 70 R N 0.284 120.813 120.500 0.048 0.000 2.579 70 R HA 0.446 4.786 4.340 0.000 0.000 0.260 70 R C -1.663 174.650 176.300 0.021 0.000 1.103 70 R CA -0.688 55.431 56.100 0.031 0.000 0.942 70 R CB 1.979 32.293 30.300 0.023 0.000 1.251 70 R HN 0.416 nan 8.270 nan 0.000 0.450 71 L N 2.099 123.332 121.223 0.017 0.000 2.354 71 L HA 0.759 5.099 4.340 0.000 0.000 0.264 71 L C -1.434 175.441 176.870 0.009 0.000 1.008 71 L CA -0.735 54.112 54.840 0.012 0.000 0.819 71 L CB 2.578 44.645 42.059 0.013 0.000 1.339 71 L HN 0.415 nan 8.230 nan 0.000 0.420 72 V N 1.920 121.838 119.914 0.006 0.000 2.851 72 V HA 0.511 4.631 4.120 0.000 0.000 0.307 72 V C -1.668 174.428 176.094 0.003 0.000 1.129 72 V CA -0.774 61.529 62.300 0.004 0.000 0.932 72 V CB 2.164 33.989 31.823 0.003 0.000 1.024 72 V HN 0.635 nan 8.190 nan 0.000 0.426 73 D N 3.777 124.179 120.400 0.003 0.000 2.481 73 D HA 0.544 5.184 4.640 0.000 0.000 0.246 73 D C -0.303 175.998 176.300 0.002 0.000 1.109 73 D CA -0.150 53.852 54.000 0.002 0.000 0.845 73 D CB 1.986 42.788 40.800 0.003 0.000 1.160 73 D HN 0.619 nan 8.370 nan 0.000 0.534 74 I N 1.049 121.620 120.570 0.001 0.000 2.342 74 I HA 0.347 4.517 4.170 0.000 0.000 0.291 74 I C 1.737 177.854 176.117 0.001 0.000 1.010 74 I CA -0.773 60.527 61.300 0.000 0.000 1.308 74 I CB 1.243 39.242 38.000 -0.000 0.000 1.400 74 I HN 0.335 nan 8.210 nan 0.000 0.488 75 I N 2.759 123.330 120.570 0.001 0.000 2.141 75 I HA 0.029 4.199 4.170 0.000 0.000 0.236 75 I C 0.658 176.775 176.117 0.000 0.000 1.071 75 I CA 1.123 62.424 61.300 0.001 0.000 1.345 75 I CB -0.193 37.807 38.000 0.001 0.000 1.066 75 I HN 0.670 nan 8.210 nan 0.000 0.406 76 N N 2.391 121.091 118.700 0.000 0.000 2.446 76 N HA 0.391 5.131 4.740 0.000 0.000 0.265 76 N C -2.685 172.825 175.510 -0.000 0.000 0.975 76 N CA -2.568 50.481 53.050 -0.000 0.000 0.928 76 N CB 1.363 39.850 38.487 -0.000 0.000 1.160 76 N HN 0.121 nan 8.380 nan 0.000 0.495 77 P HA 0.142 nan 4.420 nan 0.000 0.273 77 P C -0.935 176.364 177.300 -0.001 0.000 1.428 77 P CA -0.198 62.901 63.100 -0.001 0.000 0.995 77 P CB 0.237 31.936 31.700 -0.001 0.000 1.286 78 N N 3.153 121.852 118.700 -0.001 0.000 2.445 78 N HA 0.175 4.915 4.740 0.000 0.000 0.264 78 N C 1.317 176.826 175.510 -0.001 0.000 1.227 78 N CA -0.534 52.515 53.050 -0.001 0.000 0.963 78 N CB 1.068 39.554 38.487 -0.001 0.000 1.188 78 N HN 0.215 nan 8.380 nan 0.000 0.491 79 R N 0.804 121.303 120.500 -0.001 0.000 2.297 79 R HA 0.024 4.364 4.340 0.000 0.000 0.197 79 R C 1.218 177.517 176.300 -0.002 0.000 0.943 79 R CA 0.424 56.523 56.100 -0.002 0.000 1.038 79 R CB -0.103 30.196 30.300 -0.002 0.000 0.957 79 R HN 0.571 nan 8.270 nan 0.000 0.484 80 K N 0.061 120.460 120.400 -0.002 0.000 2.404 80 K HA 0.063 4.383 4.320 0.000 0.000 0.194 80 K C 0.632 177.231 176.600 -0.002 0.000 1.023 80 K CA 0.551 56.837 56.287 -0.002 0.000 1.094 80 K CB 0.539 33.038 32.500 -0.002 0.000 0.841 80 K HN -0.092 nan 8.250 nan 0.000 0.523 81 T N 0.948 115.501 114.554 -0.002 0.000 2.988 81 T HA 0.091 4.441 4.350 0.000 0.000 0.240 81 T C 1.316 176.014 174.700 -0.003 0.000 1.014 81 T CA 0.192 62.291 62.100 -0.002 0.000 1.155 81 T CB 0.201 69.068 68.868 -0.002 0.000 0.872 81 T HN 0.064 nan 8.240 nan 0.000 0.440 82 I N 2.220 122.789 120.570 -0.003 0.000 3.334 82 I HA 0.070 4.240 4.170 0.000 0.000 0.282 82 I C 2.031 178.147 176.117 -0.003 0.000 1.313 82 I CA 0.806 62.104 61.300 -0.003 0.000 1.396 82 I CB -1.132 36.867 38.000 -0.002 0.000 1.054 82 I HN 0.418 nan 8.210 nan 0.000 0.495 83 E N 1.171 121.369 120.200 -0.003 0.000 2.035 83 E HA -0.126 4.224 4.350 0.000 0.000 0.191 83 E C 1.851 178.449 176.600 -0.004 0.000 0.966 83 E CA 0.462 56.860 56.400 -0.003 0.000 0.823 83 E CB 0.171 29.870 29.700 -0.003 0.000 0.791 83 E HN 0.461 nan 8.360 nan 0.000 0.459 84 Q N 0.690 120.488 119.800 -0.004 0.000 1.975 84 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 84 Q C 2.547 178.544 176.000 -0.005 0.000 0.990 84 Q CA 1.804 57.605 55.803 -0.004 0.000 0.845 84 Q CB -0.228 28.507 28.738 -0.004 0.000 0.913 84 Q HN 0.321 nan 8.270 nan 0.000 0.420 85 L N -0.121 121.099 121.223 -0.005 0.000 1.970 85 L HA -0.185 4.155 4.340 0.000 0.000 0.212 85 L C 2.472 179.338 176.870 -0.006 0.000 1.071 85 L CA 0.985 55.822 54.840 -0.006 0.000 0.751 85 L CB -0.446 41.610 42.059 -0.005 0.000 0.889 85 L HN 0.318 nan 8.230 nan 0.000 0.432 86 M N 0.235 119.832 119.600 -0.005 0.000 2.706 86 M HA -0.123 4.357 4.480 0.000 0.000 0.253 86 M C 1.332 177.629 176.300 -0.005 0.000 1.063 86 M CA 1.657 56.954 55.300 -0.005 0.000 1.067 86 M CB -0.557 32.040 32.600 -0.004 0.000 1.423 86 M HN 0.507 nan 8.290 nan 0.000 0.530 87 T N -5.071 109.480 114.554 -0.006 0.000 3.100 87 T HA 0.194 4.544 4.350 0.000 0.000 0.255 87 T C 0.103 174.799 174.700 -0.007 0.000 0.893 87 T CA -0.456 61.641 62.100 -0.006 0.000 0.882 87 T CB -0.246 68.619 68.868 -0.005 0.000 1.266 87 T HN 0.131 nan 8.240 nan 0.000 0.528 88 L N 4.129 125.348 121.223 -0.007 0.000 2.385 88 L HA 0.407 4.747 4.340 0.000 0.000 0.285 88 L C -1.240 175.625 176.870 -0.009 0.000 1.125 88 L CA -0.104 54.731 54.840 -0.008 0.000 0.890 88 L CB -0.217 41.838 42.059 -0.007 0.000 1.251 88 L HN 0.184 nan 8.230 nan 0.000 0.445 89 D N 5.609 126.003 120.400 -0.010 0.000 2.392 89 D HA 0.175 4.815 4.640 0.000 0.000 0.228 89 D C 0.377 176.669 176.300 -0.012 0.000 1.074 89 D CA -0.176 53.818 54.000 -0.011 0.000 0.838 89 D CB 2.276 43.069 40.800 -0.011 0.000 1.067 89 D HN 0.368 nan 8.370 nan 0.000 0.511 90 L N 3.365 124.580 121.223 -0.013 0.000 3.069 90 L HA 0.235 4.575 4.340 0.000 0.000 0.271 90 L C -2.202 174.658 176.870 -0.017 0.000 1.201 90 L CA -0.586 54.246 54.840 -0.014 0.000 1.015 90 L CB 0.206 42.257 42.059 -0.014 0.000 1.371 90 L HN 0.152 nan 8.230 nan 0.000 0.574 91 P HA 0.162 nan 4.420 nan 0.000 0.281 91 P C 0.335 177.623 177.300 -0.021 0.000 1.252 91 P CA 0.003 63.090 63.100 -0.022 0.000 0.778 91 P CB 1.732 33.417 31.700 -0.024 0.000 0.895 92 T N 0.942 115.484 114.554 -0.020 0.000 3.010 92 T HA 0.183 4.533 4.350 0.000 0.000 0.252 92 T C 1.139 175.829 174.700 -0.017 0.000 1.047 92 T CA 1.222 63.312 62.100 -0.016 0.000 1.140 92 T CB -0.392 68.468 68.868 -0.013 0.000 0.885 92 T HN 0.584 nan 8.240 nan 0.000 0.464 93 G N 0.852 109.640 108.800 -0.021 0.000 5.084 93 G HA2 0.501 4.461 3.960 0.000 0.000 0.241 93 G HA3 0.501 4.461 3.960 0.000 0.000 0.241 93 G C -0.845 174.024 174.900 -0.052 0.000 0.918 93 G CA -0.142 44.941 45.100 -0.028 0.000 0.754 93 G HN 0.361 nan 8.290 nan 0.000 0.478 94 V N 0.521 120.405 119.914 -0.051 0.000 2.540 94 V HA 0.491 4.611 4.120 0.000 0.000 0.302 94 V C -0.386 175.672 176.094 -0.061 0.000 1.035 94 V CA -0.856 61.410 62.300 -0.056 0.000 0.873 94 V CB 1.994 33.796 31.823 -0.036 0.000 0.992 94 V HN 0.344 nan 8.190 nan 0.000 0.428 95 E N 4.699 124.853 120.200 -0.077 0.000 2.318 95 E HA 0.647 4.997 4.350 0.000 0.000 0.265 95 E C -0.847 175.728 176.600 -0.041 0.000 1.069 95 E CA -0.429 55.931 56.400 -0.066 0.000 0.893 95 E CB 1.140 30.786 29.700 -0.089 0.000 1.076 95 E HN 0.580 nan 8.360 nan 0.000 0.414 96 I N -0.068 120.483 120.570 -0.032 0.000 2.656 96 I HA 0.563 4.733 4.170 0.000 0.000 0.292 96 I C -1.156 174.951 176.117 -0.016 0.000 1.144 96 I CA -0.748 60.540 61.300 -0.021 0.000 1.038 96 I CB 1.868 39.857 38.000 -0.017 0.000 1.244 96 I HN 0.438 nan 8.210 nan 0.000 0.420 97 E N 5.544 125.738 120.200 -0.011 0.000 2.265 97 E HA 0.566 4.916 4.350 0.000 0.000 0.262 97 E C -1.429 175.168 176.600 -0.005 0.000 0.889 97 E CA -0.504 55.891 56.400 -0.008 0.000 0.789 97 E CB 3.118 32.815 29.700 -0.006 0.000 1.221 97 E HN 0.549 nan 8.360 nan 0.000 0.414 98 I N 2.708 123.275 120.570 -0.005 0.000 2.433 98 I HA 0.390 4.560 4.170 0.000 0.000 0.292 98 I C 0.192 176.308 176.117 -0.002 0.000 1.001 98 I CA -0.483 60.816 61.300 -0.003 0.000 1.119 98 I CB 1.123 39.121 38.000 -0.004 0.000 1.289 98 I HN 0.111 nan 8.210 nan 0.000 0.438 99 K N 3.031 123.430 120.400 -0.001 0.000 2.430 99 K HA 0.815 5.135 4.320 0.000 0.000 0.268 99 K C -0.865 175.735 176.600 0.000 0.000 1.043 99 K CA -0.834 55.453 56.287 -0.000 0.000 0.899 99 K CB 2.212 34.712 32.500 0.000 0.000 1.472 99 K HN 0.589 nan 8.250 nan 0.000 0.451 100 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 0.001 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