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 2ou3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDIKKLGSSW IINWFFGFNQ IPTNEDSSIY XKSVLTCAKA DGVISPEEKD DATA SEQUENCE WALGFCASWG VADWVIEDLK TYEADEALEE VIARSPQVSX AQRDILLSAI DATA SEQUENCE WVSAADGELH EKEKAKIRKX ATILGIKEEI VDQLEQLYYY EAALRQKRLN DATA SEQUENCE LLYPQKSPY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 3 D N 0.944 121.355 120.400 0.018 0.000 2.149 3 D HA -0.014 4.627 4.640 0.001 0.000 0.198 3 D C 1.713 178.025 176.300 0.020 0.000 0.990 3 D CA 1.629 55.641 54.000 0.020 0.000 0.839 3 D CB -0.322 40.487 40.800 0.015 0.000 0.948 3 D HN 0.568 nan 8.370 nan 0.000 0.460 4 I N 0.390 120.968 120.570 0.013 0.000 2.286 4 I HA -0.223 3.947 4.170 0.001 0.000 0.245 4 I C 2.282 178.408 176.117 0.015 0.000 1.104 4 I CA 0.774 62.078 61.300 0.008 0.000 1.397 4 I CB -0.019 37.979 38.000 -0.004 0.000 1.072 4 I HN -0.135 nan 8.210 nan 0.000 0.417 5 K N 1.639 122.051 120.400 0.019 0.000 2.032 5 K HA -0.190 4.131 4.320 0.001 0.000 0.209 5 K C 1.961 178.590 176.600 0.047 0.000 1.048 5 K CA 1.730 58.034 56.287 0.029 0.000 0.927 5 K CB -0.172 32.344 32.500 0.028 0.000 0.712 5 K HN 0.118 nan 8.250 nan 0.000 0.441 6 K N -0.077 120.351 120.400 0.046 0.000 2.097 6 K HA -0.152 4.168 4.320 0.001 0.000 0.206 6 K C 2.019 178.664 176.600 0.074 0.000 1.049 6 K CA 1.322 57.644 56.287 0.058 0.000 0.933 6 K CB -0.331 32.197 32.500 0.047 0.000 0.717 6 K HN 0.094 nan 8.250 nan 0.000 0.442 7 L N 0.794 122.055 121.223 0.063 0.000 1.990 7 L HA -0.154 4.186 4.340 0.001 0.000 0.213 7 L C 2.125 179.065 176.870 0.117 0.000 1.072 7 L CA 2.303 57.189 54.840 0.078 0.000 0.755 7 L CB -1.009 41.074 42.059 0.039 0.000 0.889 7 L HN 0.197 nan 8.230 nan 0.000 0.432 8 G N -2.096 106.755 108.800 0.084 0.000 2.394 8 G HA2 -0.182 3.778 3.960 0.001 0.000 0.215 8 G HA3 -0.182 3.778 3.960 0.001 0.000 0.215 8 G C 1.561 176.575 174.900 0.191 0.000 1.165 8 G CA 0.746 45.908 45.100 0.103 0.000 0.784 8 G HN 0.475 nan 8.290 nan 0.000 0.535 9 S N 0.927 116.719 115.700 0.153 0.000 2.368 9 S HA -0.088 4.383 4.470 0.001 0.000 0.224 9 S C 2.754 177.460 174.600 0.177 0.000 1.029 9 S CA 1.327 59.630 58.200 0.172 0.000 0.988 9 S CB -0.254 63.024 63.200 0.129 0.000 0.838 9 S HN 0.355 nan 8.310 nan 0.000 0.462 10 S N 0.329 116.122 115.700 0.155 0.000 2.359 10 S HA -0.172 4.298 4.470 0.001 0.000 0.224 10 S C 1.339 176.033 174.600 0.157 0.000 1.035 10 S CA 1.380 59.661 58.200 0.136 0.000 1.018 10 S CB -0.423 62.849 63.200 0.120 0.000 0.876 10 S HN 0.730 nan 8.310 nan 0.000 0.448 11 W N 1.454 122.780 121.300 0.042 0.000 2.354 11 W HA -0.113 4.548 4.660 0.002 0.000 0.315 11 W C 1.966 178.519 176.519 0.057 0.000 1.206 11 W CA 1.010 58.376 57.345 0.035 0.000 1.290 11 W CB -0.415 29.042 29.460 -0.004 0.000 1.152 11 W HN 0.215 nan 8.180 nan 0.000 0.489 12 I N 0.467 121.280 120.570 0.404 0.000 2.353 12 I HA -0.237 3.934 4.170 0.001 0.000 0.248 12 I C 2.103 178.299 176.117 0.132 0.000 1.119 12 I CA 1.266 62.755 61.300 0.315 0.000 1.417 12 I CB -0.814 37.465 38.000 0.464 0.000 1.078 12 I HN -0.003 nan 8.210 nan 0.000 0.421 13 I N 0.687 121.322 120.570 0.109 0.000 2.226 13 I HA -0.313 3.857 4.170 0.001 0.000 0.245 13 I C 2.343 178.412 176.117 -0.080 0.000 1.100 13 I CA 1.449 62.772 61.300 0.039 0.000 1.374 13 I CB -1.504 36.533 38.000 0.062 0.000 1.057 13 I HN 0.437 nan 8.210 nan 0.000 0.413 14 N N 0.535 119.168 118.700 -0.112 0.000 2.120 14 N HA -0.252 4.488 4.740 0.001 0.000 0.188 14 N C 2.060 177.349 175.510 -0.367 0.000 1.024 14 N CA 1.293 54.221 53.050 -0.204 0.000 0.852 14 N CB -0.201 38.167 38.487 -0.198 0.000 1.003 14 N HN 0.500 nan 8.380 nan 0.000 0.424 15 W N 0.850 121.732 121.300 -0.696 0.000 2.333 15 W HA -0.224 4.437 4.660 0.002 0.000 0.316 15 W C 1.340 177.433 176.519 -0.710 0.000 1.215 15 W CA 0.997 57.823 57.345 -0.864 0.000 1.278 15 W CB -0.591 28.120 29.460 -1.248 0.000 1.154 15 W HN 0.043 nan 8.180 nan 0.000 0.486 16 F N -0.969 118.614 119.950 -0.612 0.000 2.335 16 F HA -0.018 4.510 4.527 0.000 0.000 0.296 16 F C 1.743 176.835 175.800 -1.182 0.000 1.091 16 F CA 1.295 58.717 58.000 -0.963 0.000 1.399 16 F CB -1.008 37.258 39.000 -1.224 0.000 1.067 16 F HN -0.237 nan 8.300 nan 0.000 0.520 17 F N -1.674 118.018 119.950 -0.429 0.000 2.767 17 F HA 0.424 4.951 4.527 0.000 0.000 0.323 17 F C 1.830 177.206 175.800 -0.707 0.000 1.091 17 F CA 0.146 57.673 58.000 -0.788 0.000 1.192 17 F CB -0.126 37.885 39.000 -1.650 0.000 1.056 17 F HN -0.043 nan 8.300 nan 0.000 0.571 18 G N 0.428 109.019 108.800 -0.349 0.000 2.162 18 G HA2 -0.296 3.664 3.960 0.001 0.000 0.260 18 G HA3 -0.296 3.664 3.960 0.001 0.000 0.260 18 G C 0.157 175.090 174.900 0.055 0.000 0.976 18 G CA -0.266 44.740 45.100 -0.157 0.000 0.655 18 G HN 0.085 nan 8.290 nan 0.000 0.533 19 F N 0.619 120.547 119.950 -0.037 0.000 2.459 19 F HA 0.373 4.900 4.527 0.001 0.000 0.346 19 F C 1.399 177.165 175.800 -0.056 0.000 1.128 19 F CA -0.690 57.279 58.000 -0.052 0.000 1.268 19 F CB 0.471 39.428 39.000 -0.072 0.000 1.161 19 F HN 0.030 nan 8.300 nan 0.000 0.583 20 N N 0.001 118.787 118.700 0.143 0.000 2.280 20 N HA 0.022 4.763 4.740 0.001 0.000 0.192 20 N C -0.292 175.242 175.510 0.041 0.000 1.109 20 N CA -0.097 52.989 53.050 0.060 0.000 0.855 20 N CB 0.482 38.985 38.487 0.026 0.000 0.974 20 N HN 0.592 nan 8.380 nan 0.000 0.482 21 Q N 0.747 120.572 119.800 0.041 0.000 2.379 21 Q HA 0.368 4.708 4.340 0.001 0.000 0.278 21 Q C -1.435 174.581 176.000 0.027 0.000 1.068 21 Q CA -0.698 55.110 55.803 0.008 0.000 0.816 21 Q CB 1.642 30.353 28.738 -0.044 0.000 1.387 21 Q HN 0.068 nan 8.270 nan 0.000 0.413 22 I N 4.353 124.938 120.570 0.026 0.000 2.471 22 I HA 0.241 4.411 4.170 0.001 0.000 0.286 22 I C -1.894 174.214 176.117 -0.015 0.000 1.079 22 I CA -1.793 59.526 61.300 0.031 0.000 1.398 22 I CB 0.634 38.660 38.000 0.043 0.000 1.403 22 I HN 0.543 nan 8.210 nan 0.000 0.530 23 P HA 0.051 nan 4.420 nan 0.000 0.270 23 P C -0.217 177.063 177.300 -0.034 0.000 1.223 23 P CA -0.375 62.671 63.100 -0.089 0.000 0.785 23 P CB 0.268 31.878 31.700 -0.150 0.000 0.923 24 T N -1.032 113.507 114.554 -0.024 0.000 2.903 24 T HA 0.035 4.385 4.350 0.001 0.000 0.314 24 T C 1.252 175.977 174.700 0.042 0.000 1.078 24 T CA -0.393 61.723 62.100 0.026 0.000 1.114 24 T CB 0.169 69.061 68.868 0.040 0.000 0.987 24 T HN 0.226 nan 8.240 nan 0.000 0.548 25 N N 1.544 120.292 118.700 0.081 0.000 2.149 25 N HA -0.137 4.604 4.740 0.001 0.000 0.188 25 N C 1.700 177.255 175.510 0.076 0.000 1.019 25 N CA 1.507 54.569 53.050 0.020 0.000 0.857 25 N CB -0.303 38.212 38.487 0.046 0.000 0.997 25 N HN 0.724 nan 8.380 nan 0.000 0.426 26 E N 0.822 121.178 120.200 0.260 0.000 2.077 26 E HA -0.123 4.228 4.350 0.001 0.000 0.193 26 E C 1.430 178.107 176.600 0.128 0.000 0.989 26 E CA 0.967 57.530 56.400 0.272 0.000 0.800 26 E CB -0.157 29.670 29.700 0.212 0.000 0.746 26 E HN 0.269 nan 8.360 nan 0.000 0.452 27 D N -0.474 119.968 120.400 0.070 0.000 2.117 27 D HA -0.058 4.583 4.640 0.001 0.000 0.198 27 D C 1.938 178.269 176.300 0.051 0.000 0.982 27 D CA 0.940 54.960 54.000 0.034 0.000 0.828 27 D CB -0.253 40.531 40.800 -0.026 0.000 0.967 27 D HN -0.008 nan 8.370 nan 0.000 0.464 28 S N -0.246 115.475 115.700 0.036 0.000 2.370 28 S HA -0.184 4.286 4.470 0.001 0.000 0.226 28 S C 2.032 176.720 174.600 0.148 0.000 1.033 28 S CA 1.319 59.594 58.200 0.125 0.000 1.011 28 S CB -0.316 62.980 63.200 0.159 0.000 0.852 28 S HN 0.214 nan 8.310 nan 0.000 0.457 29 S N 1.152 116.861 115.700 0.017 0.000 2.348 29 S HA -0.039 4.432 4.470 0.001 0.000 0.221 29 S C 1.813 176.411 174.600 -0.003 0.000 1.033 29 S CA 1.129 59.310 58.200 -0.032 0.000 1.010 29 S CB -0.465 62.731 63.200 -0.008 0.000 0.891 29 S HN 0.466 nan 8.310 nan 0.000 0.442 30 I N 0.103 120.700 120.570 0.045 0.000 2.226 30 I HA -0.114 4.057 4.170 0.001 0.000 0.245 30 I C 1.629 177.785 176.117 0.064 0.000 1.100 30 I CA 0.839 62.160 61.300 0.034 0.000 1.374 30 I CB -0.493 37.540 38.000 0.055 0.000 1.057 30 I HN 0.403 nan 8.210 nan 0.000 0.413 34 S N 1.342 117.015 115.700 -0.044 0.000 2.355 34 S HA -0.093 4.378 4.470 0.001 0.000 0.222 34 S C 1.910 176.471 174.600 -0.064 0.000 1.031 34 S CA 1.516 59.691 58.200 -0.042 0.000 0.993 34 S CB -0.067 63.085 63.200 -0.081 0.000 0.859 34 S HN 0.053 nan 8.310 nan 0.000 0.453 35 V N 2.340 122.162 119.914 -0.154 0.000 2.295 35 V HA -0.162 3.958 4.120 0.001 0.000 0.246 35 V C 2.204 178.310 176.094 0.019 0.000 1.049 35 V CA 1.547 63.791 62.300 -0.093 0.000 1.024 35 V CB -0.757 30.999 31.823 -0.112 0.000 0.648 35 V HN 0.412 nan 8.190 nan 0.000 0.447 36 L N -0.426 120.832 121.223 0.058 0.000 2.046 36 L HA -0.175 4.165 4.340 0.001 0.000 0.208 36 L C 2.623 179.548 176.870 0.093 0.000 1.077 36 L CA 1.961 56.864 54.840 0.106 0.000 0.747 36 L CB -1.038 41.127 42.059 0.176 0.000 0.896 36 L HN 0.357 nan 8.230 nan 0.000 0.432 37 T N -1.264 113.354 114.554 0.106 0.000 2.746 37 T HA -0.207 4.144 4.350 0.001 0.000 0.267 37 T C 2.062 176.784 174.700 0.036 0.000 1.039 37 T CA 1.454 63.600 62.100 0.076 0.000 1.142 37 T CB -0.414 68.510 68.868 0.093 0.000 0.866 37 T HN 0.373 nan 8.240 nan 0.000 0.444 38 C N 1.403 120.718 119.300 0.025 0.000 2.436 38 C HA 0.064 4.525 4.460 0.001 0.000 0.277 38 C C 3.237 178.228 174.990 0.002 0.000 1.241 38 C CA 0.544 59.568 59.018 0.009 0.000 1.721 38 C CB -1.368 26.374 27.740 0.002 0.000 2.043 38 C HN 0.666 nan 8.230 nan 0.000 0.472 39 A N 0.019 122.844 122.820 0.008 0.000 1.883 39 A HA -0.257 4.063 4.320 0.001 0.000 0.217 39 A C 2.215 179.794 177.584 -0.008 0.000 1.186 39 A CA 2.167 54.201 52.037 -0.006 0.000 0.624 39 A CB -0.644 18.363 19.000 0.012 0.000 0.822 39 A HN 0.696 nan 8.150 nan 0.000 0.444 40 K N -1.130 119.275 120.400 0.007 0.000 2.057 40 K HA 0.048 4.368 4.320 0.001 0.000 0.206 40 K C 1.468 178.064 176.600 -0.007 0.000 1.050 40 K CA 1.222 57.509 56.287 0.000 0.000 0.935 40 K CB -0.433 32.070 32.500 0.005 0.000 0.715 40 K HN 0.661 nan 8.250 nan 0.000 0.439 41 A N 0.457 123.275 122.820 -0.002 0.000 5.195 41 A HA -0.489 3.832 4.320 0.001 0.000 0.339 41 A C 1.681 179.261 177.584 -0.007 0.000 1.740 41 A CA 3.390 55.425 52.037 -0.004 0.000 0.704 41 A CB -2.444 16.550 19.000 -0.010 0.000 1.441 41 A HN 0.614 nan 8.150 nan 0.000 0.397 42 D N -1.531 118.863 120.400 -0.009 0.000 2.092 42 D HA 0.267 4.908 4.640 0.001 0.000 0.193 42 D C 2.374 178.667 176.300 -0.012 0.000 0.994 42 D CA 3.381 57.375 54.000 -0.010 0.000 0.828 42 D CB -0.743 40.051 40.800 -0.011 0.000 0.963 42 D HN 1.690 nan 8.370 nan 0.000 0.450 43 G N -1.640 107.152 108.800 -0.013 0.000 2.667 43 G HA2 0.569 4.529 3.960 0.001 0.000 0.209 43 G HA3 0.569 4.529 3.960 0.001 0.000 0.209 43 G C 0.323 175.214 174.900 -0.014 0.000 1.963 43 G CA 0.857 45.949 45.100 -0.014 0.000 0.728 43 G HN 1.280 nan 8.290 nan 0.000 0.807 44 V N 0.016 119.922 119.914 -0.013 0.000 3.001 44 V HA 0.813 4.934 4.120 0.001 0.000 0.314 44 V C -1.149 174.940 176.094 -0.008 0.000 1.099 44 V CA -1.282 61.011 62.300 -0.011 0.000 0.989 44 V CB 2.257 34.074 31.823 -0.010 0.000 1.040 44 V HN 0.570 nan 8.190 nan 0.000 0.434 45 I N 2.822 123.391 120.570 -0.002 0.000 2.447 45 I HA 0.576 4.746 4.170 0.001 0.000 0.287 45 I C 0.554 176.678 176.117 0.012 0.000 1.023 45 I CA -0.522 60.782 61.300 0.007 0.000 1.083 45 I CB 1.863 39.876 38.000 0.022 0.000 1.245 45 I HN 0.883 nan 8.210 nan 0.000 0.434 46 S N 6.955 122.662 115.700 0.010 0.000 2.585 46 S HA 0.385 4.856 4.470 0.001 0.000 0.273 46 S C -1.907 172.712 174.600 0.032 0.000 1.339 46 S CA -0.812 57.397 58.200 0.016 0.000 1.028 46 S CB 1.127 64.332 63.200 0.009 0.000 0.906 46 S HN 0.507 nan 8.310 nan 0.000 0.528 47 P HA -0.161 nan 4.420 nan 0.000 0.216 47 P C 1.414 178.750 177.300 0.059 0.000 1.153 47 P CA 1.580 64.705 63.100 0.042 0.000 0.858 47 P CB 0.022 31.742 31.700 0.033 0.000 0.789 48 E N -0.063 120.171 120.200 0.057 0.000 2.077 48 E HA -0.217 4.133 4.350 0.001 0.000 0.193 48 E C 1.825 178.493 176.600 0.113 0.000 0.989 48 E CA 1.089 57.537 56.400 0.080 0.000 0.800 48 E CB -0.233 29.504 29.700 0.062 0.000 0.746 48 E HN 0.267 nan 8.360 nan 0.000 0.452 49 E N 0.509 120.755 120.200 0.076 0.000 2.051 49 E HA -0.214 4.137 4.350 0.001 0.000 0.192 49 E C 2.095 178.791 176.600 0.160 0.000 0.991 49 E CA 1.178 57.630 56.400 0.086 0.000 0.799 49 E CB -0.050 29.665 29.700 0.024 0.000 0.748 49 E HN 0.115 nan 8.360 nan 0.000 0.449 50 K N 0.752 121.223 120.400 0.119 0.000 2.057 50 K HA -0.189 4.131 4.320 0.001 0.000 0.207 50 K C 1.516 178.193 176.600 0.130 0.000 1.049 50 K CA 1.641 58.001 56.287 0.121 0.000 0.931 50 K CB 0.114 32.664 32.500 0.084 0.000 0.714 50 K HN -0.020 nan 8.250 nan 0.000 0.440 51 D N -0.211 120.262 120.400 0.123 0.000 2.117 51 D HA -0.191 4.449 4.640 0.001 0.000 0.197 51 D C 1.377 177.758 176.300 0.135 0.000 0.987 51 D CA 0.947 55.007 54.000 0.101 0.000 0.829 51 D CB -0.299 40.555 40.800 0.090 0.000 0.961 51 D HN 0.392 nan 8.370 nan 0.000 0.460 52 W N 1.700 123.015 121.300 0.024 0.000 2.358 52 W HA -0.151 4.509 4.660 0.000 0.000 0.303 52 W C 2.398 178.945 176.519 0.047 0.000 1.208 52 W CA 2.290 59.654 57.345 0.031 0.000 1.274 52 W CB -0.203 29.281 29.460 0.040 0.000 1.138 52 W HN -0.035 nan 8.180 nan 0.000 0.515 53 A N 0.245 123.309 122.820 0.407 0.000 1.883 53 A HA -0.216 4.105 4.320 0.001 0.000 0.217 53 A C 2.029 179.629 177.584 0.027 0.000 1.186 53 A CA 1.963 54.182 52.037 0.304 0.000 0.624 53 A CB -1.142 18.018 19.000 0.267 0.000 0.822 53 A HN 0.389 nan 8.150 nan 0.000 0.444 54 L N -0.862 120.351 121.223 -0.017 0.000 2.093 54 L HA -0.099 4.241 4.340 0.001 0.000 0.208 54 L C 2.809 179.548 176.870 -0.218 0.000 1.085 54 L CA 1.017 55.786 54.840 -0.118 0.000 0.755 54 L CB -0.733 41.290 42.059 -0.061 0.000 0.904 54 L HN 0.502 nan 8.230 nan 0.000 0.435 55 G N -0.492 108.186 108.800 -0.203 0.000 2.402 55 G HA2 -0.299 3.661 3.960 0.001 0.000 0.216 55 G HA3 -0.299 3.661 3.960 0.001 0.000 0.216 55 G C 1.455 176.139 174.900 -0.360 0.000 1.162 55 G CA 0.266 45.210 45.100 -0.259 0.000 0.777 55 G HN 0.228 nan 8.290 nan 0.000 0.539 56 F N 1.447 120.988 119.950 -0.681 0.000 2.069 56 F HA -0.140 4.388 4.527 0.000 0.000 0.298 56 F C 2.663 177.819 175.800 -1.073 0.000 1.113 56 F CA 1.079 58.602 58.000 -0.795 0.000 1.214 56 F CB -0.991 37.508 39.000 -0.835 0.000 0.978 56 F HN 0.252 nan 8.300 nan 0.000 0.474 57 C N 0.699 119.279 119.300 -1.200 0.000 2.432 57 C HA -0.036 4.424 4.460 0.001 0.000 0.277 57 C C 3.093 177.361 174.990 -1.203 0.000 1.249 57 C CA 1.603 59.508 59.018 -1.855 0.000 1.725 57 C CB -1.832 25.321 27.740 -0.978 0.000 2.028 57 C HN 0.594 nan 8.230 nan 0.000 0.477 58 A N 0.661 123.090 122.820 -0.652 0.000 1.978 58 A HA -0.146 4.174 4.320 0.001 0.000 0.220 58 A C 2.369 179.773 177.584 -0.300 0.000 1.170 58 A CA 2.410 54.219 52.037 -0.379 0.000 0.636 58 A CB -1.121 17.725 19.000 -0.256 0.000 0.810 58 A HN 0.978 nan 8.150 nan 0.000 0.448 59 S N -1.183 114.308 115.700 -0.348 0.000 2.442 59 S HA -0.160 4.311 4.470 0.001 0.000 0.236 59 S C 1.442 176.092 174.600 0.085 0.000 1.007 59 S CA 1.045 59.180 58.200 -0.107 0.000 0.965 59 S CB -0.678 62.522 63.200 0.001 0.000 0.773 59 S HN 0.708 nan 8.310 nan 0.000 0.504 60 W N 1.646 122.922 121.300 -0.039 0.000 2.937 60 W HA 0.439 5.099 4.660 0.001 0.000 0.245 60 W C 1.765 178.283 176.519 -0.002 0.000 1.306 60 W CA -0.098 57.249 57.345 0.004 0.000 1.470 60 W CB -1.730 27.704 29.460 -0.043 0.000 1.132 60 W HN 0.565 nan 8.180 nan 0.000 0.675 61 G N 0.671 109.546 108.800 0.125 0.000 2.137 61 G HA2 -0.245 3.716 3.960 0.001 0.000 0.237 61 G HA3 -0.245 3.716 3.960 0.001 0.000 0.237 61 G C 0.240 175.156 174.900 0.028 0.000 1.002 61 G CA 0.050 45.187 45.100 0.061 0.000 0.702 61 G HN 0.324 nan 8.290 nan 0.000 0.515 62 V N -1.548 118.365 119.914 -0.000 0.000 3.032 62 V HA 0.608 4.728 4.120 0.001 0.000 0.307 62 V C 1.243 177.251 176.094 -0.143 0.000 1.097 62 V CA -0.062 62.188 62.300 -0.083 0.000 1.191 62 V CB 0.417 32.145 31.823 -0.158 0.000 0.964 62 V HN 2.003 nan 8.190 nan 0.000 0.494 63 A N 2.424 125.124 122.820 -0.201 0.000 2.520 63 A HA 0.144 4.465 4.320 0.001 0.000 0.235 63 A C 1.067 178.503 177.584 -0.248 0.000 1.065 63 A CA 0.425 52.356 52.037 -0.176 0.000 0.764 63 A CB -0.295 18.634 19.000 -0.119 0.000 1.002 63 A HN 1.029 nan 8.150 nan 0.000 0.502 64 D N 1.075 121.428 120.400 -0.078 0.000 2.149 64 D HA -0.198 4.443 4.640 0.001 0.000 0.198 64 D C 1.876 178.167 176.300 -0.015 0.000 0.990 64 D CA 1.920 55.894 54.000 -0.044 0.000 0.839 64 D CB -0.298 40.517 40.800 0.025 0.000 0.948 64 D HN 0.899 nan 8.370 nan 0.000 0.460 65 W N 1.169 122.465 121.300 -0.006 0.000 2.325 65 W HA -0.209 4.451 4.660 0.000 0.000 0.299 65 W C 1.370 177.883 176.519 -0.010 0.000 1.215 65 W CA 0.531 57.873 57.345 -0.005 0.000 1.244 65 W CB -1.071 28.389 29.460 -0.001 0.000 1.140 65 W HN -0.155 nan 8.180 nan 0.000 0.523 66 V N 2.261 121.756 119.914 -0.697 0.000 2.295 66 V HA -0.332 3.789 4.120 0.001 0.000 0.246 66 V C 2.668 178.603 176.094 -0.265 0.000 1.049 66 V CA 1.968 63.823 62.300 -0.742 0.000 1.024 66 V CB -0.842 30.442 31.823 -0.899 0.000 0.648 66 V HN 0.062 nan 8.190 nan 0.000 0.447 67 I N 0.076 120.518 120.570 -0.214 0.000 2.252 67 I HA -0.173 3.998 4.170 0.001 0.000 0.245 67 I C 2.504 178.599 176.117 -0.038 0.000 1.102 67 I CA 1.462 62.685 61.300 -0.128 0.000 1.385 67 I CB -1.347 36.573 38.000 -0.133 0.000 1.064 67 I HN 0.443 nan 8.210 nan 0.000 0.414 68 E N 0.637 120.842 120.200 0.008 0.000 2.085 68 E HA -0.284 4.067 4.350 0.001 0.000 0.194 68 E C 1.785 178.435 176.600 0.083 0.000 0.994 68 E CA 1.765 58.198 56.400 0.054 0.000 0.801 68 E CB -0.142 29.609 29.700 0.086 0.000 0.743 68 E HN 0.467 nan 8.360 nan 0.000 0.453 69 D N 0.411 120.884 120.400 0.121 0.000 2.117 69 D HA -0.115 4.525 4.640 0.001 0.000 0.198 69 D C 1.882 178.250 176.300 0.112 0.000 0.982 69 D CA 0.774 54.861 54.000 0.145 0.000 0.828 69 D CB 0.021 40.962 40.800 0.234 0.000 0.967 69 D HN 0.063 nan 8.370 nan 0.000 0.464 70 L N 0.054 121.305 121.223 0.047 0.000 2.131 70 L HA -0.127 4.213 4.340 0.001 0.000 0.210 70 L C 2.460 179.395 176.870 0.108 0.000 1.092 70 L CA 1.002 55.874 54.840 0.054 0.000 0.759 70 L CB -0.346 41.699 42.059 -0.023 0.000 0.903 70 L HN 0.033 nan 8.230 nan 0.000 0.435 71 K N -0.297 120.145 120.400 0.070 0.000 2.113 71 K HA -0.179 4.141 4.320 0.001 0.000 0.208 71 K C 1.882 178.534 176.600 0.085 0.000 1.047 71 K CA 2.016 58.343 56.287 0.066 0.000 0.928 71 K CB -0.273 32.252 32.500 0.043 0.000 0.716 71 K HN 0.468 nan 8.250 nan 0.000 0.446 72 T N -2.786 111.832 114.554 0.107 0.000 3.086 72 T HA -0.002 4.349 4.350 0.001 0.000 0.250 72 T C 0.288 175.069 174.700 0.135 0.000 1.074 72 T CA -0.437 61.722 62.100 0.099 0.000 0.988 72 T CB -0.216 68.703 68.868 0.086 0.000 0.988 72 T HN 0.069 nan 8.240 nan 0.000 0.530 73 Y N 3.062 123.382 120.300 0.034 0.000 2.465 73 Y HA 0.340 4.890 4.550 0.001 0.000 0.331 73 Y C 0.005 175.921 175.900 0.027 0.000 1.102 73 Y CA -0.978 57.143 58.100 0.035 0.000 1.358 73 Y CB 0.422 38.906 38.460 0.040 0.000 1.213 73 Y HN 0.047 nan 8.280 nan 0.000 0.525 74 E N 5.228 125.148 120.200 -0.468 0.000 2.081 74 E HA 0.316 4.666 4.350 0.001 0.000 0.281 74 E C -0.667 175.446 176.600 -0.811 0.000 0.986 74 E CA -0.384 55.756 56.400 -0.433 0.000 0.796 74 E CB 1.293 30.852 29.700 -0.235 0.000 1.085 74 E HN 0.727 nan 8.360 nan 0.000 0.398 75 A N 3.949 126.442 122.820 -0.545 0.000 3.077 75 A HA 0.035 4.356 4.320 0.001 0.000 0.255 75 A C 0.449 177.915 177.584 -0.196 0.000 1.728 75 A CA -0.251 51.556 52.037 -0.383 0.000 1.383 75 A CB -0.649 18.337 19.000 -0.024 0.000 1.097 75 A HN 0.382 nan 8.150 nan 0.000 0.634 76 D N -0.896 119.362 120.400 -0.238 0.000 2.395 76 D HA 0.054 4.695 4.640 0.001 0.000 0.213 76 D C 0.208 176.472 176.300 -0.061 0.000 1.110 76 D CA -0.030 53.900 54.000 -0.117 0.000 0.835 76 D CB 0.001 40.732 40.800 -0.115 0.000 0.965 76 D HN 0.590 nan 8.370 nan 0.000 0.505 77 E N 0.347 120.528 120.200 -0.033 0.000 2.312 77 E HA 0.562 4.913 4.350 0.001 0.000 0.259 77 E C -0.260 176.360 176.600 0.033 0.000 1.122 77 E CA -1.148 55.267 56.400 0.025 0.000 0.922 77 E CB 0.940 30.694 29.700 0.089 0.000 1.109 77 E HN 0.158 nan 8.360 nan 0.000 0.442 78 A N 1.386 124.227 122.820 0.035 0.000 2.409 78 A HA 0.058 4.378 4.320 0.001 0.000 0.262 78 A C 0.776 178.385 177.584 0.041 0.000 1.113 78 A CA -0.307 51.748 52.037 0.031 0.000 0.790 78 A CB 0.200 19.214 19.000 0.024 0.000 1.046 78 A HN 0.637 nan 8.150 nan 0.000 0.496 79 L N 2.266 123.510 121.223 0.036 0.000 2.042 79 L HA -0.182 4.158 4.340 0.001 0.000 0.210 79 L C 2.523 179.414 176.870 0.035 0.000 1.076 79 L CA 2.841 57.704 54.840 0.038 0.000 0.749 79 L CB -0.535 41.541 42.059 0.028 0.000 0.893 79 L HN 0.884 nan 8.230 nan 0.000 0.432 80 E N -0.207 120.010 120.200 0.030 0.000 2.150 80 E HA -0.256 4.095 4.350 0.001 0.000 0.193 80 E C 1.706 178.324 176.600 0.031 0.000 0.985 80 E CA 1.709 58.126 56.400 0.028 0.000 0.814 80 E CB -0.590 29.124 29.700 0.023 0.000 0.752 80 E HN 0.737 nan 8.360 nan 0.000 0.466 81 E N 0.808 121.029 120.200 0.034 0.000 2.107 81 E HA -0.075 4.276 4.350 0.001 0.000 0.191 81 E C 2.381 179.008 176.600 0.045 0.000 0.982 81 E CA 1.249 57.672 56.400 0.037 0.000 0.809 81 E CB 0.028 29.751 29.700 0.039 0.000 0.756 81 E HN 0.115 nan 8.360 nan 0.000 0.459 82 V N 2.541 122.488 119.914 0.055 0.000 2.307 82 V HA -0.242 3.879 4.120 0.001 0.000 0.245 82 V C 2.539 178.659 176.094 0.044 0.000 1.045 82 V CA 1.853 64.189 62.300 0.060 0.000 1.024 82 V CB -0.656 31.214 31.823 0.078 0.000 0.651 82 V HN 0.372 nan 8.190 nan 0.000 0.449 83 I N 0.141 120.734 120.570 0.039 0.000 2.394 83 I HA -0.079 4.091 4.170 0.001 0.000 0.251 83 I C 2.282 178.419 176.117 0.035 0.000 1.136 83 I CA 1.821 63.144 61.300 0.038 0.000 1.425 83 I CB -0.638 37.385 38.000 0.038 0.000 1.079 83 I HN 0.129 nan 8.210 nan 0.000 0.425 84 A N 1.317 124.155 122.820 0.031 0.000 2.172 84 A HA -0.042 4.278 4.320 0.001 0.000 0.216 84 A C 2.299 179.898 177.584 0.024 0.000 1.154 84 A CA 0.850 52.902 52.037 0.025 0.000 0.701 84 A CB -0.760 18.254 19.000 0.023 0.000 0.789 84 A HN 0.519 nan 8.150 nan 0.000 0.465 85 R N -0.491 120.027 120.500 0.029 0.000 2.235 85 R HA 0.035 4.375 4.340 0.001 0.000 0.213 85 R C 0.430 176.745 176.300 0.025 0.000 1.059 85 R CA 0.908 57.025 56.100 0.028 0.000 0.997 85 R CB -0.015 30.306 30.300 0.035 0.000 0.884 85 R HN 0.387 nan 8.270 nan 0.000 0.462 86 S N -0.616 115.098 115.700 0.023 0.000 2.571 86 S HA 0.323 4.793 4.470 0.001 0.000 0.284 86 S C -2.340 172.262 174.600 0.005 0.000 1.128 86 S CA -1.867 56.342 58.200 0.014 0.000 0.970 86 S CB 1.840 65.051 63.200 0.018 0.000 1.039 86 S HN -0.231 nan 8.310 nan 0.000 0.485 87 P HA -0.034 nan 4.420 nan 0.000 0.220 87 P C 0.947 178.230 177.300 -0.027 0.000 1.148 87 P CA 1.004 64.095 63.100 -0.015 0.000 0.803 87 P CB 0.210 31.896 31.700 -0.022 0.000 0.782 88 Q N -0.802 118.971 119.800 -0.044 0.000 2.049 88 Q HA -0.060 4.280 4.340 0.001 0.000 0.198 88 Q C 2.125 178.101 176.000 -0.039 0.000 0.971 88 Q CA 1.189 56.944 55.803 -0.080 0.000 0.833 88 Q CB -1.414 27.244 28.738 -0.134 0.000 0.896 88 Q HN 0.059 nan 8.270 nan 0.000 0.434 89 V N 0.300 120.217 119.914 0.004 0.000 2.626 89 V HA -0.150 3.971 4.120 0.001 0.000 0.252 89 V C 1.084 177.215 176.094 0.062 0.000 1.067 89 V CA 0.813 63.154 62.300 0.068 0.000 1.081 89 V CB -0.486 31.394 31.823 0.095 0.000 0.686 89 V HN 0.160 nan 8.190 nan 0.000 0.468 93 Q N 0.495 120.362 119.800 0.111 0.000 2.061 93 Q HA -0.097 4.244 4.340 0.001 0.000 0.204 93 Q C 2.094 178.159 176.000 0.107 0.000 0.984 93 Q CA 2.385 58.244 55.803 0.092 0.000 0.846 93 Q CB -0.230 28.547 28.738 0.066 0.000 0.902 93 Q HN 0.735 nan 8.270 nan 0.000 0.421 94 R N 0.218 120.787 120.500 0.114 0.000 2.075 94 R HA -0.122 4.219 4.340 0.001 0.000 0.232 94 R C 1.915 178.317 176.300 0.171 0.000 1.126 94 R CA 1.250 57.423 56.100 0.121 0.000 0.963 94 R CB -0.301 30.064 30.300 0.107 0.000 0.858 94 R HN 0.291 nan 8.270 nan 0.000 0.435 95 D N 1.210 121.741 120.400 0.218 0.000 2.106 95 D HA -0.168 4.472 4.640 0.001 0.000 0.191 95 D C 1.782 178.307 176.300 0.375 0.000 0.997 95 D CA 1.384 55.579 54.000 0.325 0.000 0.834 95 D CB -0.086 40.915 40.800 0.336 0.000 0.956 95 D HN 0.124 nan 8.370 nan 0.000 0.448 96 I N -0.037 120.702 120.570 0.280 0.000 2.163 96 I HA -0.264 3.906 4.170 0.001 0.000 0.243 96 I C 2.532 178.709 176.117 0.099 0.000 1.085 96 I CA 0.618 61.962 61.300 0.073 0.000 1.347 96 I CB -0.233 37.753 38.000 -0.024 0.000 1.044 96 I HN 0.090 nan 8.210 nan 0.000 0.408 97 L N 0.085 121.372 121.223 0.107 0.000 2.083 97 L HA -0.197 4.143 4.340 0.001 0.000 0.209 97 L C 2.230 179.164 176.870 0.106 0.000 1.083 97 L CA 1.558 56.446 54.840 0.079 0.000 0.752 97 L CB -0.447 41.650 42.059 0.063 0.000 0.899 97 L HN 0.171 nan 8.230 nan 0.000 0.433 98 L N -1.412 119.917 121.223 0.177 0.000 2.046 98 L HA -0.163 4.178 4.340 0.001 0.000 0.208 98 L C 2.493 179.559 176.870 0.327 0.000 1.077 98 L CA 1.947 56.929 54.840 0.237 0.000 0.747 98 L CB -0.801 41.435 42.059 0.296 0.000 0.896 98 L HN 0.232 nan 8.230 nan 0.000 0.432 99 S N -0.186 115.737 115.700 0.372 0.000 2.368 99 S HA -0.161 4.309 4.470 0.001 0.000 0.225 99 S C 2.096 176.857 174.600 0.268 0.000 1.030 99 S CA 1.113 59.572 58.200 0.432 0.000 0.999 99 S CB -0.615 62.944 63.200 0.598 0.000 0.844 99 S HN 0.673 nan 8.310 nan 0.000 0.459 100 A N 1.271 124.177 122.820 0.143 0.000 1.933 100 A HA -0.065 4.256 4.320 0.001 0.000 0.218 100 A C 2.041 179.587 177.584 -0.064 0.000 1.175 100 A CA 1.180 53.242 52.037 0.043 0.000 0.628 100 A CB -0.674 18.334 19.000 0.014 0.000 0.814 100 A HN 0.501 nan 8.150 nan 0.000 0.444 101 I N -2.696 117.809 120.570 -0.108 0.000 2.202 101 I HA -0.282 3.889 4.170 0.001 0.000 0.242 101 I C 2.443 178.199 176.117 -0.601 0.000 1.091 101 I CA 1.319 62.404 61.300 -0.358 0.000 1.368 101 I CB -0.359 37.408 38.000 -0.388 0.000 1.058 101 I HN 0.527 nan 8.210 nan 0.000 0.410 102 W N 0.330 121.338 121.300 -0.487 0.000 2.338 102 W HA -0.188 4.472 4.660 0.000 0.000 0.304 102 W C 2.605 178.570 176.519 -0.922 0.000 1.212 102 W CA 1.055 57.998 57.345 -0.671 0.000 1.264 102 W CB -0.698 28.479 29.460 -0.471 0.000 1.142 102 W HN -0.129 nan 8.180 nan 0.000 0.512 103 V N -0.357 119.351 119.914 -0.344 0.000 2.295 103 V HA -0.334 3.787 4.120 0.001 0.000 0.246 103 V C 2.142 178.070 176.094 -0.277 0.000 1.049 103 V CA 2.248 64.391 62.300 -0.262 0.000 1.024 103 V CB -1.215 30.646 31.823 0.065 0.000 0.648 103 V HN 0.095 nan 8.190 nan 0.000 0.447 104 S N 0.363 115.904 115.700 -0.266 0.000 2.382 104 S HA -0.148 4.323 4.470 0.001 0.000 0.228 104 S C 2.061 176.476 174.600 -0.308 0.000 1.027 104 S CA 1.350 59.403 58.200 -0.244 0.000 0.991 104 S CB -0.444 62.610 63.200 -0.243 0.000 0.823 104 S HN 0.661 nan 8.310 nan 0.000 0.469 105 A N 1.024 123.560 122.820 -0.474 0.000 2.167 105 A HA 0.410 4.731 4.320 0.001 0.000 0.214 105 A C 2.172 179.564 177.584 -0.320 0.000 1.151 105 A CA 1.051 52.820 52.037 -0.446 0.000 0.735 105 A CB -0.650 17.910 19.000 -0.734 0.000 0.802 105 A HN 0.469 nan 8.150 nan 0.000 0.467 106 A N 1.114 123.702 122.820 -0.386 0.000 1.972 106 A HA -0.135 4.186 4.320 0.001 0.000 0.219 106 A C 1.490 179.006 177.584 -0.114 0.000 1.169 106 A CA 1.654 53.489 52.037 -0.337 0.000 0.635 106 A CB -0.328 18.437 19.000 -0.392 0.000 0.810 106 A HN 0.606 nan 8.150 nan 0.000 0.446 107 D N -1.863 118.480 120.400 -0.095 0.000 2.427 107 D HA 0.416 5.056 4.640 0.001 0.000 0.224 107 D C 0.582 176.858 176.300 -0.040 0.000 1.157 107 D CA 0.588 54.566 54.000 -0.038 0.000 0.828 107 D CB -0.396 40.390 40.800 -0.024 0.000 0.974 107 D HN 0.783 nan 8.370 nan 0.000 0.498 108 G N -0.772 107.994 108.800 -0.057 0.000 2.362 108 G HA2 -0.011 3.949 3.960 0.001 0.000 0.656 108 G HA3 -0.011 3.949 3.960 0.001 0.000 0.656 108 G C -0.983 173.883 174.900 -0.055 0.000 1.376 108 G CA -0.851 44.227 45.100 -0.038 0.000 0.971 108 G HN 0.061 nan 8.290 nan 0.000 0.636 109 E N -0.527 119.662 120.200 -0.018 0.000 2.534 109 E HA 0.214 4.564 4.350 0.001 0.000 0.264 109 E C 1.236 177.819 176.600 -0.028 0.000 0.981 109 E CA 0.051 56.455 56.400 0.006 0.000 0.948 109 E CB 0.590 30.318 29.700 0.048 0.000 0.934 109 E HN 0.637 nan 8.360 nan 0.000 0.459 110 L N 2.391 123.589 121.223 -0.042 0.000 2.534 110 L HA 0.285 4.625 4.340 0.001 0.000 0.271 110 L C 1.360 178.220 176.870 -0.017 0.000 1.178 110 L CA 0.117 54.913 54.840 -0.073 0.000 0.907 110 L CB -0.718 41.276 42.059 -0.107 0.000 1.164 110 L HN 0.884 nan 8.230 nan 0.000 0.482 111 H N 2.181 121.231 119.070 -0.034 0.000 2.544 111 H HA 0.205 4.762 4.556 0.001 0.000 0.365 111 H C 0.874 176.192 175.328 -0.016 0.000 1.268 111 H CA -0.574 55.462 56.048 -0.019 0.000 1.400 111 H CB 0.580 30.328 29.762 -0.024 0.000 1.538 111 H HN 0.713 nan 8.280 nan 0.000 0.597 112 E N 0.627 120.821 120.200 -0.011 0.000 2.153 112 E HA -0.136 4.215 4.350 0.001 0.000 0.194 112 E C 2.000 178.591 176.600 -0.015 0.000 0.988 112 E CA 1.223 57.617 56.400 -0.009 0.000 0.811 112 E CB -0.246 29.449 29.700 -0.007 0.000 0.746 112 E HN 0.700 nan 8.360 nan 0.000 0.466 113 K N 0.684 121.073 120.400 -0.018 0.000 2.032 113 K HA -0.169 4.151 4.320 0.001 0.000 0.209 113 K C 2.183 178.766 176.600 -0.029 0.000 1.048 113 K CA 1.454 57.729 56.287 -0.021 0.000 0.927 113 K CB -0.088 32.400 32.500 -0.021 0.000 0.712 113 K HN 0.128 nan 8.250 nan 0.000 0.441 114 E N 0.575 120.750 120.200 -0.041 0.000 2.106 114 E HA -0.159 4.192 4.350 0.001 0.000 0.192 114 E C 1.859 178.424 176.600 -0.057 0.000 0.984 114 E CA 1.129 57.493 56.400 -0.060 0.000 0.806 114 E CB 0.130 29.776 29.700 -0.090 0.000 0.750 114 E HN 0.208 nan 8.360 nan 0.000 0.458 115 K N 0.402 120.776 120.400 -0.043 0.000 2.097 115 K HA -0.110 4.210 4.320 0.001 0.000 0.206 115 K C 2.159 178.748 176.600 -0.020 0.000 1.049 115 K CA 1.033 57.303 56.287 -0.029 0.000 0.933 115 K CB -0.099 32.398 32.500 -0.005 0.000 0.717 115 K HN 0.046 nan 8.250 nan 0.000 0.442 116 A N 2.045 124.855 122.820 -0.017 0.000 1.877 116 A HA -0.206 4.115 4.320 0.001 0.000 0.216 116 A C 1.902 179.478 177.584 -0.014 0.000 1.186 116 A CA 1.509 53.539 52.037 -0.012 0.000 0.620 116 A CB -0.308 18.685 19.000 -0.011 0.000 0.822 116 A HN 0.173 nan 8.150 nan 0.000 0.443 117 K N -0.495 119.893 120.400 -0.020 0.000 2.020 117 K HA -0.142 4.178 4.320 0.001 0.000 0.212 117 K C 1.814 178.402 176.600 -0.019 0.000 1.050 117 K CA 1.531 57.806 56.287 -0.020 0.000 0.929 117 K CB -0.412 32.071 32.500 -0.028 0.000 0.714 117 K HN 0.387 nan 8.250 nan 0.000 0.443 118 I N 1.147 121.700 120.570 -0.029 0.000 2.361 118 I HA -0.227 3.944 4.170 0.001 0.000 0.251 118 I C 2.192 178.303 176.117 -0.010 0.000 1.133 118 I CA 1.407 62.691 61.300 -0.026 0.000 1.413 118 I CB -0.779 37.193 38.000 -0.047 0.000 1.073 118 I HN 0.177 nan 8.210 nan 0.000 0.424 119 R N 0.254 120.750 120.500 -0.007 0.000 2.090 119 R HA -0.038 4.303 4.340 0.001 0.000 0.228 119 R C 1.231 177.533 176.300 0.003 0.000 1.110 119 R CA 0.527 56.628 56.100 0.002 0.000 0.973 119 R CB 0.040 30.342 30.300 0.003 0.000 0.869 119 R HN 0.238 nan 8.270 nan 0.000 0.440 123 T N 1.057 115.619 114.554 0.015 0.000 2.746 123 T HA -0.056 4.295 4.350 0.001 0.000 0.267 123 T C 1.805 176.514 174.700 0.015 0.000 1.039 123 T CA 1.815 63.923 62.100 0.014 0.000 1.142 123 T CB -0.417 68.458 68.868 0.011 0.000 0.866 123 T HN 0.400 nan 8.240 nan 0.000 0.444 124 I N 0.804 121.383 120.570 0.014 0.000 2.226 124 I HA -0.127 4.044 4.170 0.001 0.000 0.245 124 I C 2.043 178.171 176.117 0.019 0.000 1.100 124 I CA 1.246 62.556 61.300 0.016 0.000 1.374 124 I CB -0.358 37.651 38.000 0.015 0.000 1.057 124 I HN 0.192 nan 8.210 nan 0.000 0.413 125 L N 0.476 121.712 121.223 0.022 0.000 2.465 125 L HA 0.011 4.351 4.340 0.001 0.000 0.224 125 L C 1.597 178.483 176.870 0.028 0.000 1.145 125 L CA 0.726 55.583 54.840 0.027 0.000 0.834 125 L CB -0.732 41.346 42.059 0.032 0.000 0.944 125 L HN 0.554 nan 8.230 nan 0.000 0.451 126 G N 0.860 109.674 108.800 0.024 0.000 2.147 126 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 126 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 126 G C 0.123 175.038 174.900 0.025 0.000 1.005 126 G CA -0.109 45.004 45.100 0.023 0.000 0.713 126 G HN 0.313 nan 8.290 nan 0.000 0.515 127 I N 0.764 121.350 120.570 0.028 0.000 2.342 127 I HA 0.274 4.445 4.170 0.001 0.000 0.291 127 I C 0.950 177.083 176.117 0.027 0.000 1.010 127 I CA -0.569 60.750 61.300 0.031 0.000 1.308 127 I CB 1.048 39.070 38.000 0.038 0.000 1.400 127 I HN -0.044 nan 8.210 nan 0.000 0.488 128 K N 4.160 124.576 120.400 0.027 0.000 2.295 128 K HA -0.007 4.313 4.320 0.001 0.000 0.270 128 K C 0.961 177.576 176.600 0.026 0.000 1.011 128 K CA -0.124 56.177 56.287 0.024 0.000 0.953 128 K CB 0.905 33.418 32.500 0.022 0.000 0.956 128 K HN 0.485 nan 8.250 nan 0.000 0.477 129 E N 2.002 122.216 120.200 0.023 0.000 2.097 129 E HA -0.265 4.085 4.350 0.001 0.000 0.196 129 E C 1.856 178.473 176.600 0.029 0.000 1.000 129 E CA 2.221 58.636 56.400 0.024 0.000 0.804 129 E CB 0.031 29.743 29.700 0.020 0.000 0.740 129 E HN 0.574 nan 8.360 nan 0.000 0.454 130 E N 0.086 120.302 120.200 0.027 0.000 2.118 130 E HA -0.196 4.154 4.350 0.001 0.000 0.195 130 E C 2.064 178.686 176.600 0.037 0.000 0.992 130 E CA 1.448 57.867 56.400 0.030 0.000 0.804 130 E CB -0.874 28.842 29.700 0.026 0.000 0.741 130 E HN 0.493 nan 8.360 nan 0.000 0.458 131 I N 0.841 121.433 120.570 0.037 0.000 2.286 131 I HA -0.088 4.082 4.170 0.001 0.000 0.245 131 I C 2.787 178.935 176.117 0.051 0.000 1.104 131 I CA 0.898 62.224 61.300 0.044 0.000 1.397 131 I CB -1.360 36.666 38.000 0.042 0.000 1.072 131 I HN 0.217 nan 8.210 nan 0.000 0.417 132 V N 1.461 121.402 119.914 0.044 0.000 2.278 132 V HA -0.320 3.800 4.120 0.001 0.000 0.251 132 V C 2.246 178.373 176.094 0.055 0.000 1.062 132 V CA 2.149 64.475 62.300 0.044 0.000 1.038 132 V CB -0.803 31.040 31.823 0.032 0.000 0.646 132 V HN 0.342 nan 8.190 nan 0.000 0.447 133 D N -0.553 119.881 120.400 0.056 0.000 2.144 133 D HA -0.186 4.455 4.640 0.001 0.000 0.199 133 D C 2.351 178.708 176.300 0.094 0.000 0.984 133 D CA 1.286 55.330 54.000 0.072 0.000 0.834 133 D CB -0.222 40.613 40.800 0.059 0.000 0.955 133 D HN 0.566 nan 8.370 nan 0.000 0.465 134 Q N -0.134 119.715 119.800 0.081 0.000 2.119 134 Q HA -0.028 4.312 4.340 0.001 0.000 0.201 134 Q C 2.488 178.553 176.000 0.108 0.000 0.972 134 Q CA 0.589 56.445 55.803 0.089 0.000 0.847 134 Q CB 0.025 28.801 28.738 0.064 0.000 0.903 134 Q HN 0.300 nan 8.270 nan 0.000 0.433 135 L N 0.479 121.761 121.223 0.098 0.000 2.056 135 L HA -0.183 4.157 4.340 0.001 0.000 0.207 135 L C 2.199 179.139 176.870 0.117 0.000 1.078 135 L CA 1.155 56.060 54.840 0.109 0.000 0.749 135 L CB -0.337 41.777 42.059 0.092 0.000 0.901 135 L HN 0.233 nan 8.230 nan 0.000 0.433 136 E N -0.224 120.037 120.200 0.102 0.000 2.077 136 E HA -0.305 4.046 4.350 0.001 0.000 0.193 136 E C 2.137 178.889 176.600 0.252 0.000 0.989 136 E CA 1.251 57.718 56.400 0.110 0.000 0.800 136 E CB -0.121 29.655 29.700 0.127 0.000 0.746 136 E HN 0.487 nan 8.360 nan 0.000 0.452 137 Q N 0.789 120.761 119.800 0.285 0.000 2.124 137 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 137 Q C 2.331 178.562 176.000 0.384 0.000 0.977 137 Q CA 1.010 57.031 55.803 0.364 0.000 0.850 137 Q CB -0.041 28.874 28.738 0.296 0.000 0.901 137 Q HN 0.193 nan 8.270 nan 0.000 0.429 138 L N 0.245 121.623 121.223 0.259 0.000 2.017 138 L HA -0.192 4.148 4.340 0.001 0.000 0.208 138 L C 2.227 179.216 176.870 0.197 0.000 1.073 138 L CA 2.061 57.037 54.840 0.228 0.000 0.745 138 L CB -1.052 41.110 42.059 0.172 0.000 0.894 138 L HN 0.404 nan 8.230 nan 0.000 0.432 139 Y N -0.741 119.559 120.300 0.001 0.000 2.081 139 Y HA -0.371 4.180 4.550 0.000 0.000 0.280 139 Y C 2.302 178.008 175.900 -0.324 0.000 1.163 139 Y CA 2.247 60.159 58.100 -0.314 0.000 1.135 139 Y CB -0.957 37.086 38.460 -0.696 0.000 0.970 139 Y HN 0.294 nan 8.280 nan 0.000 0.498 140 Y N -1.062 118.904 120.300 -0.556 0.000 2.181 140 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 140 Y C 2.387 178.029 175.900 -0.430 0.000 1.146 140 Y CA 2.029 59.755 58.100 -0.623 0.000 1.164 140 Y CB -1.214 37.054 38.460 -0.319 0.000 0.982 140 Y HN 0.207 nan 8.280 nan 0.000 0.515 141 Y N 0.115 120.387 120.300 -0.047 0.000 2.145 141 Y HA -0.227 4.323 4.550 0.001 0.000 0.286 141 Y C 2.388 178.286 175.900 -0.004 0.000 1.145 141 Y CA 1.772 59.867 58.100 -0.008 0.000 1.148 141 Y CB -0.489 37.987 38.460 0.027 0.000 0.981 141 Y HN 0.168 nan 8.280 nan 0.000 0.507 142 E N -0.427 119.882 120.200 0.182 0.000 2.051 142 E HA -0.238 4.112 4.350 0.001 0.000 0.192 142 E C 2.398 179.141 176.600 0.238 0.000 0.991 142 E CA 1.015 57.568 56.400 0.255 0.000 0.799 142 E CB -0.313 29.661 29.700 0.457 0.000 0.748 142 E HN 0.467 nan 8.360 nan 0.000 0.449 143 A N 1.410 124.233 122.820 0.006 0.000 1.902 143 A HA -0.091 4.229 4.320 0.001 0.000 0.217 143 A C 2.374 179.970 177.584 0.020 0.000 1.181 143 A CA 1.649 53.683 52.037 -0.005 0.000 0.623 143 A CB -0.574 18.106 19.000 -0.532 0.000 0.818 143 A HN 0.293 nan 8.150 nan 0.000 0.443 144 A N -0.666 122.129 122.820 -0.042 0.000 1.898 144 A HA -0.003 4.318 4.320 0.001 0.000 0.216 144 A C 2.106 179.724 177.584 0.057 0.000 1.181 144 A CA 1.677 53.710 52.037 -0.007 0.000 0.620 144 A CB -0.566 18.394 19.000 -0.067 0.000 0.819 144 A HN 0.593 nan 8.150 nan 0.000 0.442 145 L N -0.073 121.209 121.223 0.099 0.000 2.093 145 L HA -0.076 4.264 4.340 0.001 0.000 0.208 145 L C 2.434 179.380 176.870 0.126 0.000 1.085 145 L CA 2.260 57.172 54.840 0.120 0.000 0.755 145 L CB -0.631 41.516 42.059 0.146 0.000 0.904 145 L HN 0.501 nan 8.230 nan 0.000 0.435 146 R N -1.266 119.327 120.500 0.156 0.000 2.073 146 R HA -0.179 4.161 4.340 0.001 0.000 0.234 146 R C 2.218 178.600 176.300 0.136 0.000 1.134 146 R CA 1.493 57.693 56.100 0.167 0.000 0.952 146 R CB -0.178 30.255 30.300 0.223 0.000 0.850 146 R HN 0.404 nan 8.270 nan 0.000 0.433 147 Q N 0.809 120.681 119.800 0.119 0.000 2.096 147 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 147 Q C 1.959 178.008 176.000 0.082 0.000 0.982 147 Q CA 1.784 57.644 55.803 0.096 0.000 0.850 147 Q CB -0.255 28.527 28.738 0.072 0.000 0.901 147 Q HN 0.360 nan 8.270 nan 0.000 0.422 148 K N 0.789 121.232 120.400 0.073 0.000 2.032 148 K HA -0.190 4.130 4.320 0.001 0.000 0.209 148 K C 2.181 178.819 176.600 0.062 0.000 1.048 148 K CA 1.422 57.745 56.287 0.061 0.000 0.927 148 K CB -0.100 32.435 32.500 0.059 0.000 0.712 148 K HN 0.035 nan 8.250 nan 0.000 0.441 149 R N 0.787 121.334 120.500 0.077 0.000 2.080 149 R HA -0.168 4.172 4.340 0.001 0.000 0.236 149 R C 2.225 178.568 176.300 0.071 0.000 1.137 149 R CA 1.953 58.095 56.100 0.071 0.000 0.943 149 R CB -0.475 29.880 30.300 0.091 0.000 0.846 149 R HN 0.273 nan 8.270 nan 0.000 0.431 150 L N 0.904 122.188 121.223 0.102 0.000 2.093 150 L HA -0.149 4.192 4.340 0.001 0.000 0.208 150 L C 2.153 179.097 176.870 0.123 0.000 1.085 150 L CA 1.048 55.970 54.840 0.137 0.000 0.755 150 L CB -0.620 41.529 42.059 0.149 0.000 0.904 150 L HN 0.268 nan 8.230 nan 0.000 0.435 151 N N 0.151 118.903 118.700 0.088 0.000 2.244 151 N HA -0.142 4.598 4.740 0.001 0.000 0.183 151 N C 1.784 177.318 175.510 0.040 0.000 1.016 151 N CA 0.985 54.077 53.050 0.070 0.000 0.866 151 N CB -0.142 38.378 38.487 0.056 0.000 0.980 151 N HN 0.182 nan 8.380 nan 0.000 0.430 152 L N 0.998 122.233 121.223 0.020 0.000 2.095 152 L HA 0.086 4.427 4.340 0.001 0.000 0.204 152 L C 1.975 178.798 176.870 -0.078 0.000 1.080 152 L CA 1.105 55.935 54.840 -0.016 0.000 0.759 152 L CB -0.472 41.581 42.059 -0.009 0.000 0.914 152 L HN 0.056 nan 8.230 nan 0.000 0.439 153 L N -1.685 119.466 121.223 -0.121 0.000 2.056 153 L HA -0.144 4.197 4.340 0.001 0.000 0.207 153 L C 0.264 176.765 176.870 -0.615 0.000 1.078 153 L CA 0.969 55.582 54.840 -0.378 0.000 0.749 153 L CB -0.231 41.600 42.059 -0.381 0.000 0.901 153 L HN 0.218 nan 8.230 nan 0.000 0.433 154 Y N -0.969 119.347 120.300 0.027 0.000 2.535 154 Y HA 0.248 4.799 4.550 0.001 0.000 0.351 154 Y C -1.612 174.302 175.900 0.023 0.000 1.050 154 Y CA -2.113 56.002 58.100 0.025 0.000 1.168 154 Y CB 0.086 38.563 38.460 0.030 0.000 1.116 154 Y HN -0.052 nan 8.280 nan 0.000 0.654 155 P HA -0.085 nan 4.420 nan 0.000 0.221 155 P C 0.279 177.625 177.300 0.076 0.000 1.150 155 P CA 1.412 64.555 63.100 0.072 0.000 0.800 155 P CB 0.910 32.631 31.700 0.035 0.000 0.787 156 Q N -0.650 119.205 119.800 0.092 0.000 2.489 156 Q HA 0.238 4.578 4.340 0.001 0.000 0.202 156 Q C 0.279 176.328 176.000 0.081 0.000 0.853 156 Q CA -0.404 55.441 55.803 0.070 0.000 0.539 156 Q CB 0.343 29.113 28.738 0.052 0.000 3.308 156 Q HN -0.045 nan 8.270 nan 0.000 0.362 157 K N 0.941 121.388 120.400 0.078 0.000 2.185 157 K HA 0.374 4.694 4.320 0.001 0.000 0.271 157 K C -0.632 176.004 176.600 0.061 0.000 1.013 157 K CA -0.125 56.191 56.287 0.049 0.000 0.943 157 K CB 1.457 33.973 32.500 0.026 0.000 0.998 157 K HN 0.041 nan 8.250 nan 0.000 0.468 158 S N 1.310 116.967 115.700 -0.071 0.000 2.503 158 S HA 0.350 4.820 4.470 0.001 0.000 0.301 158 S C -1.606 172.832 174.600 -0.271 0.000 1.087 158 S CA -1.714 56.292 58.200 -0.323 0.000 1.042 158 S CB 0.951 63.937 63.200 -0.356 0.000 1.043 158 S HN 0.489 nan 8.310 nan 0.000 0.489 159 P HA 0.082 nan 4.420 nan 0.000 0.221 159 P C -0.535 176.520 177.300 -0.408 0.000 1.150 159 P CA 1.084 64.005 63.100 -0.297 0.000 0.800 159 P CB 0.053 31.633 31.700 -0.199 0.000 0.787 160 Y N 0.000 120.185 120.300 -0.191 0.000 2.660 160 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 160 Y CA 0.000 58.023 58.100 -0.128 0.000 1.940 160 Y CB 0.000 38.395 38.460 -0.108 0.000 1.050 160 Y HN 0.000 nan 8.280 nan 0.000 0.758