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 3oi0_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 -0.000 0.000 1.064 4 I N 3.233 123.802 120.570 -0.001 0.000 2.325 4 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 4 I C -0.198 175.918 176.117 -0.001 0.000 1.019 4 I CA -0.402 60.898 61.300 -0.001 0.000 1.302 4 I CB 1.078 39.077 38.000 -0.001 0.000 1.401 4 I HN 0.094 nan 8.210 nan 0.000 0.485 5 R N 6.248 126.748 120.500 -0.001 0.000 2.368 5 R HA 0.625 4.965 4.340 -0.000 0.000 0.302 5 R C -0.995 175.304 176.300 -0.002 0.000 1.002 5 R CA -0.484 55.615 56.100 -0.001 0.000 0.929 5 R CB 1.126 31.425 30.300 -0.001 0.000 1.073 5 R HN 0.599 nan 8.270 nan 0.000 0.464 6 I N -0.001 120.568 120.570 -0.002 0.000 2.478 6 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 6 I C -0.917 175.198 176.117 -0.003 0.000 1.042 6 I CA -0.676 60.622 61.300 -0.003 0.000 1.067 6 I CB 2.034 40.032 38.000 -0.003 0.000 1.233 6 I HN 0.255 nan 8.210 nan 0.000 0.431 7 K N 5.815 126.212 120.400 -0.005 0.000 2.110 7 K HA 0.634 4.954 4.320 -0.000 0.000 0.263 7 K C -1.093 175.502 176.600 -0.009 0.000 0.975 7 K CA -0.681 55.603 56.287 -0.006 0.000 0.895 7 K CB 2.241 34.736 32.500 -0.008 0.000 1.060 7 K HN 0.610 nan 8.250 nan 0.000 0.448 8 L N 3.642 124.862 121.223 -0.006 0.000 2.457 8 L HA 0.318 4.658 4.340 -0.000 0.000 0.252 8 L C 0.176 177.040 176.870 -0.011 0.000 1.132 8 L CA -0.229 54.606 54.840 -0.008 0.000 0.938 8 L CB 0.877 42.936 42.059 0.001 0.000 1.246 8 L HN 0.376 nan 8.230 nan 0.000 0.476 9 R N 0.342 120.821 120.500 -0.035 0.000 2.571 9 R HA 0.882 5.222 4.340 -0.000 0.000 0.259 9 R C 0.565 176.801 176.300 -0.108 0.000 1.226 9 R CA -0.142 55.921 56.100 -0.063 0.000 1.157 9 R CB 0.707 30.956 30.300 -0.085 0.000 1.220 9 R HN 0.556 nan 8.270 nan 0.000 0.605 10 G N -1.072 107.596 108.800 -0.220 0.000 2.260 10 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.250 10 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.250 10 G C -0.694 173.964 174.900 -0.403 0.000 1.340 10 G CA -0.674 44.221 45.100 -0.342 0.000 1.056 10 G HN 0.504 nan 8.290 nan 0.000 0.471 11 F N -0.357 119.650 119.950 0.096 0.000 1.939 11 F HA 0.373 4.900 4.527 -0.000 0.000 0.225 11 F C 0.707 176.638 175.800 0.220 0.000 1.213 11 F CA 0.073 58.153 58.000 0.133 0.000 1.303 11 F CB 0.195 39.243 39.000 0.080 0.000 1.808 11 F HN 0.357 nan 8.300 nan 0.000 0.329 12 D N 1.114 121.719 120.400 0.342 0.000 2.502 12 D HA -0.067 4.573 4.640 -0.000 0.000 0.249 12 D C 0.993 177.344 176.300 0.086 0.000 1.188 12 D CA 0.447 54.549 54.000 0.170 0.000 0.890 12 D CB 0.224 41.063 40.800 0.065 0.000 1.140 12 D HN 0.384 nan 8.370 nan 0.000 0.505 13 H N 3.138 122.196 119.070 -0.019 0.000 2.556 13 H HA 0.042 4.598 4.556 -0.000 0.000 0.268 13 H C 1.185 176.451 175.328 -0.103 0.000 0.996 13 H CA 0.469 56.400 56.048 -0.196 0.000 1.157 13 H CB 0.381 29.782 29.762 -0.602 0.000 1.355 13 H HN 0.366 nan 8.280 nan 0.000 0.597 14 K N 1.328 121.450 120.400 -0.464 0.000 2.166 14 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 14 K C 2.245 178.771 176.600 -0.123 0.000 1.052 14 K CA 1.158 57.256 56.287 -0.315 0.000 0.969 14 K CB 0.338 32.651 32.500 -0.312 0.000 0.761 14 K HN 0.363 nan 8.250 nan 0.000 0.459 15 T N -0.633 113.872 114.554 -0.082 0.000 2.901 15 T HA -0.037 4.313 4.350 -0.000 0.000 0.252 15 T C 1.816 176.509 174.700 -0.011 0.000 1.035 15 T CA 0.140 62.221 62.100 -0.032 0.000 1.142 15 T CB -0.283 68.578 68.868 -0.011 0.000 0.869 15 T HN 0.092 nan 8.240 nan 0.000 0.442 16 L N 1.520 122.746 121.223 0.006 0.000 2.349 16 L HA -0.021 4.319 4.340 -0.000 0.000 0.220 16 L C 1.532 178.413 176.870 0.018 0.000 1.130 16 L CA 2.203 57.057 54.840 0.024 0.000 0.791 16 L CB -0.972 41.124 42.059 0.062 0.000 0.918 16 L HN 0.413 nan 8.230 nan 0.000 0.444 17 D N -1.310 119.096 120.400 0.010 0.000 2.388 17 D HA 0.076 4.716 4.640 -0.000 0.000 0.208 17 D C 2.095 178.398 176.300 0.005 0.000 1.035 17 D CA 0.812 54.821 54.000 0.014 0.000 0.875 17 D CB 0.558 41.378 40.800 0.034 0.000 0.984 17 D HN 0.312 nan 8.370 nan 0.000 0.508 18 A N 0.167 122.984 122.820 -0.005 0.000 1.855 18 A HA -0.059 4.261 4.320 -0.000 0.000 0.213 18 A C 2.151 179.733 177.584 -0.004 0.000 1.195 18 A CA 1.522 53.555 52.037 -0.006 0.000 0.610 18 A CB -0.775 18.217 19.000 -0.014 0.000 0.837 18 A HN 0.284 nan 8.150 nan 0.000 0.444 19 S N -0.300 115.398 115.700 -0.004 0.000 2.547 19 S HA 0.268 4.738 4.470 -0.000 0.000 0.235 19 S C 1.436 176.035 174.600 -0.000 0.000 0.980 19 S CA 0.880 59.079 58.200 -0.002 0.000 0.941 19 S CB -0.190 63.008 63.200 -0.003 0.000 0.763 19 S HN 0.823 nan 8.310 nan 0.000 0.532 20 A N 0.287 123.108 122.820 0.002 0.000 2.308 20 A HA 0.335 4.655 4.320 -0.000 0.000 0.217 20 A C 1.953 179.539 177.584 0.003 0.000 1.216 20 A CA 0.116 52.155 52.037 0.004 0.000 0.864 20 A CB -0.190 18.814 19.000 0.008 0.000 0.902 20 A HN 0.548 nan 8.150 nan 0.000 0.499 21 Q N -0.568 119.233 119.800 0.002 0.000 2.392 21 Q HA 0.030 4.370 4.340 -0.000 0.000 0.219 21 Q C 1.899 177.900 176.000 0.000 0.000 0.895 21 Q CA 0.283 56.087 55.803 0.002 0.000 0.929 21 Q CB 0.081 28.820 28.738 0.002 0.000 1.077 21 Q HN 0.378 nan 8.270 nan 0.000 0.532 22 K N 1.349 121.749 120.400 -0.000 0.000 2.057 22 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 22 K C 1.205 177.805 176.600 -0.001 0.000 1.049 22 K CA 0.960 57.246 56.287 -0.001 0.000 0.931 22 K CB -0.215 32.284 32.500 -0.002 0.000 0.714 22 K HN 0.309 nan 8.250 nan 0.000 0.440 23 I N 1.547 122.117 120.570 -0.001 0.000 3.496 23 I HA -0.076 4.094 4.170 -0.000 0.000 0.301 23 I C 0.937 177.054 176.117 0.000 0.000 1.217 23 I CA -0.027 61.272 61.300 -0.001 0.000 1.258 23 I CB 0.054 38.053 38.000 -0.001 0.000 1.047 23 I HN -0.168 nan 8.210 nan 0.000 0.502 24 V N -0.102 119.812 119.914 0.000 0.000 3.221 24 V HA 0.025 4.145 4.120 -0.000 0.000 0.254 24 V C 1.659 177.754 176.094 0.000 0.000 1.586 24 V CA 0.371 62.672 62.300 0.001 0.000 1.074 24 V CB 0.639 32.462 31.823 0.001 0.000 0.912 24 V HN 0.378 nan 8.190 nan 0.000 0.426 25 E N 0.887 121.087 120.200 0.000 0.000 2.389 25 E HA 0.299 4.649 4.350 -0.000 0.000 0.199 25 E C 1.615 178.214 176.600 -0.000 0.000 0.978 25 E CA 0.814 57.214 56.400 -0.000 0.000 0.912 25 E CB 0.499 30.199 29.700 -0.000 0.000 0.907 25 E HN 0.466 nan 8.360 nan 0.000 0.494 26 A N 0.692 123.512 122.820 -0.001 0.000 2.390 26 A HA 0.494 4.814 4.320 -0.000 0.000 0.232 26 A C 1.761 179.345 177.584 -0.001 0.000 1.233 26 A CA 0.412 52.448 52.037 -0.001 0.000 0.907 26 A CB 0.275 19.274 19.000 -0.001 0.000 0.967 26 A HN 0.183 nan 8.150 nan 0.000 0.512 27 A N -0.370 122.449 122.820 -0.001 0.000 2.252 27 A HA 0.219 4.539 4.320 -0.000 0.000 0.213 27 A C 1.945 179.529 177.584 -0.000 0.000 1.188 27 A CA 0.175 52.212 52.037 -0.001 0.000 0.863 27 A CB -0.076 18.924 19.000 -0.000 0.000 0.893 27 A HN 0.392 nan 8.150 nan 0.000 0.495 28 R N -0.288 120.212 120.500 -0.000 0.000 2.100 28 R HA 0.040 4.380 4.340 -0.000 0.000 0.220 28 R C 2.265 178.565 176.300 -0.000 0.000 1.091 28 R CA 1.038 57.138 56.100 -0.000 0.000 0.986 28 R CB -0.178 30.122 30.300 -0.000 0.000 0.888 28 R HN 0.493 nan 8.270 nan 0.000 0.444 29 R N 1.378 121.877 120.500 -0.000 0.000 2.189 29 R HA -0.052 4.288 4.340 -0.000 0.000 0.218 29 R C 1.514 177.813 176.300 -0.000 0.000 1.074 29 R CA 1.661 57.761 56.100 -0.000 0.000 0.991 29 R CB 0.053 30.353 30.300 -0.000 0.000 0.883 29 R HN 0.167 nan 8.270 nan 0.000 0.457 30 S N -1.604 114.096 115.700 -0.001 0.000 2.593 30 S HA 0.303 4.773 4.470 -0.000 0.000 0.217 30 S C 0.837 175.437 174.600 -0.000 0.000 0.966 30 S CA 0.070 58.269 58.200 -0.001 0.000 0.914 30 S CB 0.830 64.029 63.200 -0.001 0.000 0.776 30 S HN 0.609 nan 8.310 nan 0.000 0.523 31 G N 1.160 109.959 108.800 -0.000 0.000 2.249 31 G HA2 0.350 4.310 3.960 -0.000 0.000 0.089 31 G HA3 0.350 4.310 3.960 -0.000 0.000 0.089 31 G C -0.055 174.844 174.900 -0.000 0.000 1.206 31 G CA -0.275 44.825 45.100 -0.000 0.000 1.190 31 G HN 0.965 nan 8.290 nan 0.000 0.454 32 A N 0.058 122.878 122.820 -0.000 0.000 2.433 32 A HA 0.518 4.838 4.320 -0.000 0.000 0.250 32 A C 0.677 178.261 177.584 -0.000 0.000 1.113 32 A CA 0.974 53.011 52.037 -0.000 0.000 0.794 32 A CB -0.225 18.775 19.000 -0.000 0.000 1.067 32 A HN 0.716 nan 8.150 nan 0.000 0.510 33 Q N -1.035 118.765 119.800 0.000 0.000 2.340 33 Q HA 0.467 4.807 4.340 -0.000 0.000 0.249 33 Q C -1.166 174.834 176.000 0.000 0.000 0.957 33 Q CA -0.200 55.603 55.803 0.000 0.000 0.882 33 Q CB 1.294 30.032 28.738 0.000 0.000 1.235 33 Q HN 0.447 nan 8.270 nan 0.000 0.439 34 V N 2.381 122.295 119.914 0.000 0.000 2.407 34 V HA 0.129 4.249 4.120 -0.000 0.000 0.291 34 V C -0.249 175.845 176.094 0.001 0.000 1.018 34 V CA -0.797 61.503 62.300 0.001 0.000 0.842 34 V CB 1.560 33.383 31.823 0.000 0.000 0.996 34 V HN 0.895 nan 8.190 nan 0.000 0.426 35 S N 3.943 119.644 115.700 0.001 0.000 2.506 35 S HA 0.291 4.761 4.470 -0.000 0.000 0.291 35 S C 0.914 175.515 174.600 0.002 0.000 1.230 35 S CA 0.029 58.230 58.200 0.001 0.000 1.107 35 S CB 0.529 63.730 63.200 0.001 0.000 0.942 35 S HN 1.203 nan 8.310 nan 0.000 0.502 36 G N 3.594 112.395 108.800 0.002 0.000 2.846 36 G HA2 0.257 4.217 3.960 -0.000 0.000 0.257 36 G HA3 0.257 4.217 3.960 -0.000 0.000 0.257 36 G C -2.643 172.259 174.900 0.003 0.000 1.253 36 G CA -1.216 43.885 45.100 0.002 0.000 0.918 36 G HN 0.626 nan 8.290 nan 0.000 0.597 37 P HA 0.149 nan 4.420 nan 0.000 0.263 37 P C 0.070 177.373 177.300 0.006 0.000 1.247 37 P CA 0.208 63.312 63.100 0.005 0.000 0.876 37 P CB -0.008 31.696 31.700 0.006 0.000 0.928 38 I N 2.580 123.154 120.570 0.007 0.000 2.315 38 I HA 0.500 4.670 4.170 -0.000 0.000 0.291 38 I C -2.387 173.736 176.117 0.011 0.000 1.006 38 I CA -3.014 58.291 61.300 0.007 0.000 1.265 38 I CB 1.672 39.675 38.000 0.006 0.000 1.387 38 I HN 0.096 nan 8.210 nan 0.000 0.475 39 P HA 0.258 nan 4.420 nan 0.000 0.262 39 P C -0.299 177.012 177.300 0.019 0.000 1.620 39 P CA -0.356 62.754 63.100 0.018 0.000 1.089 39 P CB 0.695 32.402 31.700 0.011 0.000 1.601 40 L N 3.478 124.714 121.223 0.023 0.000 2.475 40 L HA 0.664 5.004 4.340 -0.000 0.000 0.253 40 L C -1.982 174.904 176.870 0.027 0.000 1.198 40 L CA -2.209 52.644 54.840 0.020 0.000 0.814 40 L CB -0.946 41.123 42.059 0.016 0.000 1.134 40 L HN 0.107 nan 8.230 nan 0.000 0.478 41 P HA 0.063 nan 4.420 nan 0.000 0.267 41 P C -0.656 176.657 177.300 0.023 0.000 1.200 41 P CA -0.087 63.024 63.100 0.019 0.000 0.772 41 P CB 0.445 32.150 31.700 0.009 0.000 0.855 42 T N 3.814 118.381 114.554 0.022 0.000 2.817 42 T HA 0.219 4.569 4.350 -0.000 0.000 0.293 42 T C 0.616 175.296 174.700 -0.033 0.000 0.964 42 T CA -0.521 61.577 62.100 -0.002 0.000 1.085 42 T CB 0.288 69.150 68.868 -0.009 0.000 0.921 42 T HN 0.179 nan 8.240 nan 0.000 0.502 43 R N 3.274 123.753 120.500 -0.035 0.000 2.593 43 R HA 0.279 4.619 4.340 -0.000 0.000 0.282 43 R C -0.478 175.803 176.300 -0.032 0.000 1.300 43 R CA -0.288 55.800 56.100 -0.021 0.000 1.221 43 R CB -0.156 30.144 30.300 0.001 0.000 1.157 43 R HN 0.390 nan 8.270 nan 0.000 0.555 44 V N 3.688 123.571 119.914 -0.052 0.000 2.686 44 V HA 0.164 4.284 4.120 -0.000 0.000 0.295 44 V C 0.977 177.036 176.094 -0.058 0.000 1.055 44 V CA -0.015 62.241 62.300 -0.074 0.000 1.050 44 V CB 0.963 32.729 31.823 -0.094 0.000 0.984 44 V HN 0.399 nan 8.190 nan 0.000 0.482 45 R N 4.703 125.155 120.500 -0.080 0.000 2.363 45 R HA 0.412 4.752 4.340 -0.000 0.000 0.297 45 R C -0.525 175.598 176.300 -0.296 0.000 1.208 45 R CA -0.390 55.673 56.100 -0.062 0.000 1.121 45 R CB 1.096 31.446 30.300 0.084 0.000 1.124 45 R HN 0.648 nan 8.270 nan 0.000 0.561 46 R N 2.875 123.202 120.500 -0.287 0.000 2.346 46 R HA 0.457 4.797 4.340 -0.000 0.000 0.311 46 R C -0.610 175.492 176.300 -0.328 0.000 0.983 46 R CA -0.403 55.408 56.100 -0.482 0.000 0.880 46 R CB 0.991 31.086 30.300 -0.341 0.000 1.100 46 R HN 0.218 nan 8.270 nan 0.000 0.453 47 F N -1.396 118.556 119.950 0.003 0.000 2.569 47 F HA 0.502 5.029 4.527 -0.000 0.000 0.312 47 F C -0.506 175.323 175.800 0.048 0.000 1.109 47 F CA -1.129 56.891 58.000 0.034 0.000 0.919 47 F CB 1.548 40.584 39.000 0.060 0.000 1.211 47 F HN 0.141 nan 8.300 nan 0.000 0.446 48 T N 2.487 117.190 114.554 0.248 0.000 2.855 48 T HA 0.715 5.065 4.350 -0.000 0.000 0.281 48 T C -0.834 173.939 174.700 0.122 0.000 1.007 48 T CA -0.643 61.564 62.100 0.179 0.000 1.009 48 T CB 2.008 70.981 68.868 0.175 0.000 0.983 48 T HN 0.565 nan 8.240 nan 0.000 0.455 49 V N 3.730 123.671 119.914 0.044 0.000 2.823 49 V HA 0.427 4.547 4.120 -0.000 0.000 0.312 49 V C -0.484 175.604 176.094 -0.011 0.000 1.072 49 V CA -1.107 61.217 62.300 0.040 0.000 0.937 49 V CB 2.011 33.889 31.823 0.090 0.000 1.013 49 V HN 0.735 nan 8.190 nan 0.000 0.430 50 I N 4.224 124.803 120.570 0.014 0.000 2.421 50 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 50 I C 1.730 177.859 176.117 0.022 0.000 1.089 50 I CA 0.402 61.709 61.300 0.012 0.000 1.354 50 I CB -0.217 37.803 38.000 0.035 0.000 1.413 50 I HN 0.705 nan 8.210 nan 0.000 0.513 51 R N 4.095 124.590 120.500 -0.008 0.000 2.134 51 R HA -0.158 4.181 4.340 -0.000 0.000 0.248 51 R C 1.170 177.475 176.300 0.009 0.000 1.143 51 R CA 1.476 57.571 56.100 -0.008 0.000 0.957 51 R CB -0.220 30.056 30.300 -0.039 0.000 0.867 51 R HN 0.812 nan 8.270 nan 0.000 0.441 52 G N 1.270 110.080 108.800 0.016 0.000 2.403 52 G HA2 0.149 4.109 3.960 -0.000 0.000 0.259 52 G HA3 0.149 4.109 3.960 -0.000 0.000 0.259 52 G C -1.907 173.075 174.900 0.137 0.000 1.244 52 G CA -1.011 44.107 45.100 0.030 0.000 0.849 52 G HN 0.150 nan 8.290 nan 0.000 0.532 53 P HA 0.141 nan 4.420 nan 0.000 0.258 53 P C -0.477 177.005 177.300 0.303 0.000 1.559 53 P CA 0.199 63.392 63.100 0.155 0.000 0.855 53 P CB -0.009 31.741 31.700 0.083 0.000 1.594 54 F N 0.394 120.417 119.950 0.122 0.000 2.008 54 F HA 0.351 4.878 4.527 -0.000 0.000 0.221 54 F C -0.699 175.157 175.800 0.093 0.000 1.298 54 F CA -0.637 57.430 58.000 0.112 0.000 1.160 54 F CB 0.384 39.467 39.000 0.139 0.000 2.088 54 F HN -0.433 nan 8.300 nan 0.000 0.106 55 K N 1.507 121.812 120.400 -0.158 0.000 2.540 55 K HA 0.380 4.700 4.320 -0.000 0.000 0.218 55 K C -1.549 174.782 176.600 -0.449 0.000 1.017 55 K CA -0.149 55.899 56.287 -0.398 0.000 1.029 55 K CB 0.478 32.560 32.500 -0.696 0.000 1.348 55 K HN 0.383 nan 8.250 nan 0.000 0.508 56 H N 2.125 121.168 119.070 -0.044 0.000 2.562 56 H HA 0.105 4.661 4.556 0.000 0.000 0.230 56 H C 0.300 175.610 175.328 -0.030 0.000 1.415 56 H CA -0.479 55.556 56.048 -0.020 0.000 1.454 56 H CB 0.786 30.555 29.762 0.012 0.000 1.716 56 H HN 0.239 nan 8.280 nan 0.000 0.538 57 K N 0.533 120.941 120.400 0.012 0.000 2.160 57 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 57 K C 0.403 177.004 176.600 0.001 0.000 1.047 57 K CA 1.088 57.373 56.287 -0.004 0.000 0.930 57 K CB 0.245 32.727 32.500 -0.030 0.000 0.720 57 K HN 0.562 nan 8.250 nan 0.000 0.450 58 D N 0.092 120.501 120.400 0.014 0.000 2.348 58 D HA -0.055 4.585 4.640 -0.000 0.000 0.272 58 D C 0.085 176.379 176.300 -0.009 0.000 1.237 58 D CA 0.155 54.155 54.000 0.000 0.000 1.042 58 D CB -0.103 40.702 40.800 0.008 0.000 1.117 58 D HN 0.053 nan 8.370 nan 0.000 0.548 59 S N -0.048 115.637 115.700 -0.025 0.000 3.594 59 S HA -0.239 4.231 4.470 -0.000 0.000 0.157 59 S C 0.487 175.047 174.600 -0.067 0.000 0.330 59 S CA 0.378 58.547 58.200 -0.051 0.000 1.475 59 S CB -1.115 62.063 63.200 -0.038 0.000 1.120 59 S HN 0.470 nan 8.310 nan 0.000 0.285 60 R N 1.113 121.551 120.500 -0.103 0.000 2.602 60 R HA 0.658 4.998 4.340 -0.000 0.000 0.237 60 R C -0.170 176.005 176.300 -0.207 0.000 1.219 60 R CA -1.104 54.923 56.100 -0.121 0.000 1.121 60 R CB 0.705 30.941 30.300 -0.106 0.000 1.408 60 R HN 0.574 nan 8.270 nan 0.000 0.559 61 E N 0.263 120.323 120.200 -0.232 0.000 2.272 61 E HA 0.251 4.601 4.350 -0.000 0.000 0.269 61 E C -1.532 174.786 176.600 -0.470 0.000 0.877 61 E CA -0.810 55.382 56.400 -0.347 0.000 0.755 61 E CB 1.542 31.083 29.700 -0.265 0.000 1.192 61 E HN 0.819 nan 8.360 nan 0.000 0.422 62 H N 1.786 120.533 119.070 -0.539 0.000 2.851 62 H HA 0.540 5.096 4.556 -0.000 0.000 0.372 62 H C -1.232 173.709 175.328 -0.644 0.000 1.158 62 H CA -1.015 54.680 56.048 -0.588 0.000 1.159 62 H CB 1.021 30.629 29.762 -0.256 0.000 1.757 62 H HN 0.180 nan 8.280 nan 0.000 0.546 63 F N 0.209 120.188 119.950 0.048 0.000 2.631 63 F HA 0.358 4.885 4.527 -0.000 0.000 0.350 63 F C 0.243 175.801 175.800 -0.403 0.000 1.080 63 F CA -1.083 56.858 58.000 -0.098 0.000 1.026 63 F CB 1.554 40.572 39.000 0.030 0.000 1.347 63 F HN 0.742 nan 8.300 nan 0.000 0.501 64 E N -0.001 120.132 120.200 -0.112 0.000 2.299 64 E HA 0.666 5.016 4.350 -0.000 0.000 0.265 64 E C -1.835 174.636 176.600 -0.214 0.000 0.911 64 E CA -1.035 55.199 56.400 -0.276 0.000 0.789 64 E CB 2.536 32.130 29.700 -0.176 0.000 1.246 64 E HN 0.494 nan 8.360 nan 0.000 0.427 65 L N 1.990 123.080 121.223 -0.223 0.000 2.488 65 L HA 0.351 4.691 4.340 -0.000 0.000 0.250 65 L C -0.836 175.974 176.870 -0.100 0.000 1.280 65 L CA -0.314 54.443 54.840 -0.140 0.000 0.929 65 L CB 0.619 42.672 42.059 -0.011 0.000 1.200 65 L HN 0.537 nan 8.230 nan 0.000 0.495 66 R N 1.945 122.372 120.500 -0.123 0.000 2.357 66 R HA 0.216 4.556 4.340 -0.000 0.000 0.330 66 R C -0.356 175.857 176.300 -0.145 0.000 1.102 66 R CA 0.037 56.019 56.100 -0.196 0.000 0.974 66 R CB 0.054 30.198 30.300 -0.259 0.000 1.002 66 R HN 0.446 nan 8.270 nan 0.000 0.463 67 T N 4.270 118.796 114.554 -0.048 0.000 3.005 67 T HA 0.134 4.484 4.350 -0.000 0.000 0.323 67 T C -0.260 174.397 174.700 -0.072 0.000 1.131 67 T CA -0.520 61.634 62.100 0.090 0.000 0.977 67 T CB -0.104 68.846 68.868 0.137 0.000 1.055 67 T HN 0.456 nan 8.240 nan 0.000 0.562 68 H N 2.219 121.364 119.070 0.127 0.000 2.615 68 H HA 0.363 4.919 4.556 0.000 0.000 0.363 68 H C 0.699 176.048 175.328 0.035 0.000 1.148 68 H CA -0.148 55.944 56.048 0.073 0.000 1.401 68 H CB 0.652 30.471 29.762 0.095 0.000 1.461 68 H HN 0.361 nan 8.280 nan 0.000 0.588 69 N N 1.449 120.236 118.700 0.146 0.000 2.328 69 N HA 0.484 5.224 4.740 -0.000 0.000 0.299 69 N C -0.883 174.666 175.510 0.065 0.000 1.179 69 N CA -0.764 52.330 53.050 0.073 0.000 0.793 69 N CB 2.578 41.089 38.487 0.039 0.000 1.366 69 N HN 0.495 nan 8.380 nan 0.000 0.493 70 R N 1.179 121.701 120.500 0.038 0.000 2.523 70 R HA 0.317 4.657 4.340 -0.000 0.000 0.278 70 R C -1.849 174.460 176.300 0.015 0.000 1.150 70 R CA -0.579 55.538 56.100 0.027 0.000 0.987 70 R CB 0.965 31.282 30.300 0.028 0.000 1.232 70 R HN 0.345 nan 8.270 nan 0.000 0.424 71 L N 4.497 125.728 121.223 0.012 0.000 2.317 71 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 71 L C -1.172 175.701 176.870 0.005 0.000 1.024 71 L CA -0.528 54.316 54.840 0.007 0.000 0.810 71 L CB 2.123 44.186 42.059 0.006 0.000 1.240 71 L HN 0.391 nan 8.230 nan 0.000 0.427 72 V N 3.429 123.345 119.914 0.003 0.000 2.612 72 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 72 V C -1.144 174.951 176.094 0.001 0.000 1.059 72 V CA -0.896 61.406 62.300 0.003 0.000 0.886 72 V CB 1.882 33.706 31.823 0.002 0.000 1.007 72 V HN 0.613 nan 8.190 nan 0.000 0.426 73 D N 4.266 124.666 120.400 0.001 0.000 2.252 73 D HA 0.612 5.252 4.640 -0.000 0.000 0.245 73 D C -0.494 175.806 176.300 0.000 0.000 1.009 73 D CA -0.223 53.777 54.000 0.001 0.000 0.870 73 D CB 2.475 43.275 40.800 0.001 0.000 1.251 73 D HN 0.512 nan 8.370 nan 0.000 0.460 74 I N 0.372 120.942 120.570 0.000 0.000 2.433 74 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 74 I C 1.268 177.385 176.117 -0.000 0.000 1.001 74 I CA -0.843 60.457 61.300 -0.000 0.000 1.119 74 I CB 1.512 39.511 38.000 -0.000 0.000 1.289 74 I HN 0.407 nan 8.210 nan 0.000 0.438 75 I N 2.905 123.475 120.570 0.000 0.000 2.233 75 I HA 0.076 4.246 4.170 -0.000 0.000 0.243 75 I C 0.558 176.675 176.117 -0.000 0.000 1.093 75 I CA 1.152 62.452 61.300 0.000 0.000 1.380 75 I CB -0.174 37.826 38.000 0.000 0.000 1.067 75 I HN 0.725 nan 8.210 nan 0.000 0.413 76 N N 1.560 120.260 118.700 -0.000 0.000 2.399 76 N HA 0.420 5.160 4.740 -0.000 0.000 0.280 76 N C -2.746 172.764 175.510 -0.000 0.000 1.008 76 N CA -2.384 50.666 53.050 -0.000 0.000 0.894 76 N CB 1.683 40.170 38.487 -0.000 0.000 1.273 76 N HN 0.015 nan 8.380 nan 0.000 0.486 77 P HA 0.114 nan 4.420 nan 0.000 0.268 77 P C -0.865 176.435 177.300 -0.001 0.000 1.541 77 P CA -0.048 63.052 63.100 -0.001 0.000 1.093 77 P CB 0.020 31.720 31.700 -0.001 0.000 1.551 78 N N 2.733 121.433 118.700 -0.001 0.000 2.347 78 N HA 0.138 4.878 4.740 -0.000 0.000 0.253 78 N C 1.121 176.630 175.510 -0.001 0.000 1.274 78 N CA -0.504 52.546 53.050 -0.001 0.000 0.941 78 N CB 0.942 39.428 38.487 -0.001 0.000 1.200 78 N HN 0.196 nan 8.380 nan 0.000 0.514 79 R N 0.931 121.431 120.500 -0.001 0.000 2.334 79 R HA 0.027 4.367 4.340 -0.000 0.000 0.216 79 R C 1.169 177.469 176.300 -0.001 0.000 0.905 79 R CA 0.254 56.353 56.100 -0.001 0.000 1.064 79 R CB -0.105 30.195 30.300 -0.001 0.000 1.046 79 R HN 0.525 nan 8.270 nan 0.000 0.508 80 K N 0.583 120.982 120.400 -0.001 0.000 2.202 80 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 80 K C 1.730 178.330 176.600 -0.001 0.000 1.051 80 K CA 1.553 57.839 56.287 -0.001 0.000 0.977 80 K CB -0.078 32.421 32.500 -0.001 0.000 0.792 80 K HN 0.057 nan 8.250 nan 0.000 0.469 81 T N -0.775 113.778 114.554 -0.001 0.000 2.942 81 T HA 0.006 4.356 4.350 -0.000 0.000 0.265 81 T C 1.675 176.375 174.700 -0.001 0.000 1.062 81 T CA 0.665 62.764 62.100 -0.001 0.000 1.139 81 T CB -0.249 68.619 68.868 -0.001 0.000 0.883 81 T HN 0.065 nan 8.240 nan 0.000 0.468 82 I N 1.738 122.307 120.570 -0.001 0.000 3.164 82 I HA 0.045 4.215 4.170 -0.000 0.000 0.278 82 I C 2.135 178.251 176.117 -0.001 0.000 1.320 82 I CA 1.167 62.466 61.300 -0.001 0.000 1.422 82 I CB -1.003 36.996 38.000 -0.001 0.000 1.066 82 I HN 0.559 nan 8.210 nan 0.000 0.503 83 E N -0.075 120.124 120.200 -0.001 0.000 2.465 83 E HA -0.065 4.285 4.350 -0.000 0.000 0.209 83 E C 1.821 178.420 176.600 -0.001 0.000 0.951 83 E CA 0.029 56.428 56.400 -0.001 0.000 0.997 83 E CB 0.468 30.167 29.700 -0.001 0.000 1.025 83 E HN 0.277 nan 8.360 nan 0.000 0.500 84 Q N 0.080 119.880 119.800 -0.001 0.000 2.096 84 Q HA 0.051 4.391 4.340 -0.000 0.000 0.197 84 Q C 1.943 177.942 176.000 -0.002 0.000 0.964 84 Q CA 1.173 56.975 55.803 -0.001 0.000 0.838 84 Q CB 0.322 29.059 28.738 -0.001 0.000 0.906 84 Q HN 0.290 nan 8.270 nan 0.000 0.444 85 L N -1.471 119.751 121.223 -0.002 0.000 2.286 85 L HA 0.165 4.505 4.340 -0.000 0.000 0.203 85 L C 1.947 178.815 176.870 -0.003 0.000 1.068 85 L CA 0.290 55.129 54.840 -0.002 0.000 0.811 85 L CB -0.279 41.778 42.059 -0.002 0.000 0.989 85 L HN 0.242 nan 8.230 nan 0.000 0.467 86 M N 0.692 120.290 119.600 -0.002 0.000 2.700 86 M HA -0.093 4.387 4.480 -0.000 0.000 0.249 86 M C 1.516 177.814 176.300 -0.002 0.000 1.082 86 M CA 1.440 56.739 55.300 -0.003 0.000 1.077 86 M CB -0.426 32.172 32.600 -0.002 0.000 1.477 86 M HN 0.410 nan 8.290 nan 0.000 0.529 87 T N -4.245 110.308 114.554 -0.002 0.000 3.010 87 T HA 0.184 4.534 4.350 -0.000 0.000 0.253 87 T C 0.357 175.055 174.700 -0.002 0.000 0.939 87 T CA -0.355 61.743 62.100 -0.002 0.000 0.910 87 T CB -0.181 68.686 68.868 -0.002 0.000 1.226 87 T HN 0.168 nan 8.240 nan 0.000 0.508 88 L N 3.889 125.110 121.223 -0.002 0.000 2.536 88 L HA 0.404 4.744 4.340 -0.000 0.000 0.242 88 L C -1.097 175.771 176.870 -0.003 0.000 1.280 88 L CA -0.330 54.508 54.840 -0.002 0.000 1.221 88 L CB -0.491 41.566 42.059 -0.002 0.000 1.449 88 L HN 0.155 nan 8.230 nan 0.000 0.405 89 D N 3.926 124.324 120.400 -0.003 0.000 2.441 89 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 89 D C -0.057 176.241 176.300 -0.004 0.000 1.156 89 D CA -0.058 53.940 54.000 -0.004 0.000 0.896 89 D CB 1.579 42.377 40.800 -0.004 0.000 1.028 89 D HN 0.200 nan 8.370 nan 0.000 0.509 90 L N 4.785 126.006 121.223 -0.004 0.000 2.892 90 L HA 0.276 4.616 4.340 -0.000 0.000 0.251 90 L C -2.360 174.508 176.870 -0.004 0.000 1.339 90 L CA -1.398 53.440 54.840 -0.003 0.000 0.900 90 L CB 0.667 42.725 42.059 -0.003 0.000 1.246 90 L HN 0.055 nan 8.230 nan 0.000 0.524 91 P HA 0.279 nan 4.420 nan 0.000 0.284 91 P C 0.565 177.864 177.300 -0.003 0.000 1.459 91 P CA -0.286 62.810 63.100 -0.006 0.000 0.982 91 P CB 1.496 33.190 31.700 -0.010 0.000 1.184 92 T N 1.719 116.274 114.554 0.001 0.000 2.737 92 T HA -0.012 4.338 4.350 -0.000 0.000 0.265 92 T C 1.254 175.961 174.700 0.012 0.000 1.038 92 T CA 1.956 64.060 62.100 0.006 0.000 1.144 92 T CB -0.468 68.405 68.868 0.007 0.000 0.866 92 T HN 0.453 nan 8.240 nan 0.000 0.434 93 G N 0.853 109.662 108.800 0.015 0.000 4.238 93 G HA2 0.512 4.472 3.960 -0.000 0.000 0.292 93 G HA3 0.512 4.472 3.960 -0.000 0.000 0.292 93 G C -0.506 174.388 174.900 -0.010 0.000 1.036 93 G CA -0.239 44.875 45.100 0.023 0.000 0.812 93 G HN 0.440 nan 8.290 nan 0.000 0.489 94 V N 0.066 119.968 119.914 -0.020 0.000 2.769 94 V HA 0.678 4.798 4.120 -0.000 0.000 0.312 94 V C -0.546 175.520 176.094 -0.047 0.000 1.058 94 V CA -0.881 61.397 62.300 -0.037 0.000 0.952 94 V CB 2.046 33.858 31.823 -0.018 0.000 1.019 94 V HN 0.273 nan 8.190 nan 0.000 0.445 95 E N 3.344 123.507 120.200 -0.062 0.000 2.266 95 E HA 0.693 5.043 4.350 -0.000 0.000 0.268 95 E C -1.356 175.220 176.600 -0.040 0.000 0.879 95 E CA -0.579 55.788 56.400 -0.055 0.000 0.762 95 E CB 1.610 31.263 29.700 -0.079 0.000 1.199 95 E HN 0.599 nan 8.360 nan 0.000 0.422 96 I N 1.282 121.835 120.570 -0.029 0.000 2.534 96 I HA 0.524 4.694 4.170 -0.000 0.000 0.286 96 I C -0.624 175.483 176.117 -0.017 0.000 1.094 96 I CA -0.858 60.430 61.300 -0.020 0.000 1.055 96 I CB 1.307 39.298 38.000 -0.014 0.000 1.225 96 I HN 0.399 nan 8.210 nan 0.000 0.435 97 E N 5.378 125.568 120.200 -0.015 0.000 2.280 97 E HA 0.692 5.042 4.350 -0.000 0.000 0.264 97 E C -0.848 175.747 176.600 -0.008 0.000 1.064 97 E CA -0.721 55.671 56.400 -0.012 0.000 0.900 97 E CB 2.652 32.345 29.700 -0.012 0.000 1.123 97 E HN 0.583 nan 8.360 nan 0.000 0.418 98 I N 1.498 122.064 120.570 -0.007 0.000 2.529 98 I HA 0.222 4.392 4.170 -0.000 0.000 0.284 98 I C -0.119 175.996 176.117 -0.004 0.000 1.088 98 I CA -0.464 60.833 61.300 -0.005 0.000 1.062 98 I CB 1.271 39.268 38.000 -0.005 0.000 1.218 98 I HN 0.051 nan 8.210 nan 0.000 0.442 99 K N 2.752 123.150 120.400 -0.003 0.000 2.349 99 K HA 0.875 5.195 4.320 -0.000 0.000 0.243 99 K C -0.790 175.809 176.600 -0.002 0.000 1.058 99 K CA -0.783 55.503 56.287 -0.003 0.000 0.871 99 K CB 2.350 34.848 32.500 -0.002 0.000 1.337 99 K HN 0.581 nan 8.250 nan 0.000 0.469 100 T N -1.874 112.679 114.554 -0.001 0.000 2.937 100 T HA 0.799 5.149 4.350 -0.000 0.000 0.297 100 T C -0.117 174.583 174.700 -0.001 0.000 0.991 100 T CA -0.782 61.317 62.100 -0.001 0.000 0.990 100 T CB 0.773 69.641 68.868 -0.001 0.000 0.991 100 T HN 0.615 nan 8.240 nan 0.000 0.440 101 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