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 2j2z_1_B DATA FIRST_RESID 24 DATA SEQUENCE RAAFHGEVVR PAcTLAMEDA WQIIDMGETP VRDLQNGFSG PERKFSLRLR DATA SEQUENCE NcEFNSQGGN LFSDSRIRVT FDGVRGETPD KFNLSGQAKG INLQIADVRG DATA SEQUENCE NIARAGKVMP AIPLTGNEEA LDYTLRIVRN GKKLEAGNYF AVLGFRVDYE 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 24 R HA 0.000 nan 4.340 nan 0.000 0.208 24 R C 0.000 176.264 176.300 -0.060 0.000 0.893 24 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 24 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 25 A N 1.155 123.930 122.820 -0.075 0.000 2.450 25 A HA 0.639 4.960 4.320 0.002 0.000 0.255 25 A C 1.546 179.145 177.584 0.025 0.000 1.096 25 A CA 0.534 52.561 52.037 -0.017 0.000 0.778 25 A CB 0.419 19.425 19.000 0.010 0.000 1.031 25 A HN 1.954 nan 8.150 nan 0.000 0.494 26 A N 2.675 125.413 122.820 -0.137 0.000 1.970 26 A HA 0.320 4.641 4.320 0.002 0.000 0.216 26 A C 0.316 177.596 177.584 -0.507 0.000 1.170 26 A CA 0.695 52.484 52.037 -0.413 0.000 0.645 26 A CB -0.157 18.382 19.000 -0.768 0.000 0.816 26 A HN 0.717 nan 8.150 nan 0.000 0.447 27 F N 0.998 121.023 119.950 0.124 0.000 2.477 27 F HA 0.565 5.093 4.527 0.001 0.000 0.335 27 F C 0.308 176.189 175.800 0.134 0.000 1.130 27 F CA -0.758 57.274 58.000 0.054 0.000 0.948 27 F CB 1.449 40.465 39.000 0.026 0.000 1.154 27 F HN 0.389 nan 8.300 nan 0.000 0.439 28 H N 0.232 119.400 119.070 0.164 0.000 2.887 28 H HA 0.539 5.096 4.556 0.001 0.000 0.290 28 H C -0.733 174.636 175.328 0.069 0.000 1.429 28 H CA -1.203 54.902 56.048 0.094 0.000 1.137 28 H CB 0.847 30.642 29.762 0.055 0.000 1.824 28 H HN 0.715 nan 8.280 nan 0.000 0.520 29 G N -0.300 108.603 108.800 0.171 0.000 2.599 29 G HA2 0.234 4.195 3.960 0.002 0.000 0.264 29 G HA3 0.234 4.195 3.960 0.002 0.000 0.264 29 G C -0.286 174.674 174.900 0.099 0.000 1.200 29 G CA -0.405 44.745 45.100 0.084 0.000 0.896 29 G HN 0.731 nan 8.290 nan 0.000 0.536 30 E N -1.170 119.056 120.200 0.045 0.000 2.529 30 E HA 0.172 4.523 4.350 0.002 0.000 0.259 30 E C -0.676 175.973 176.600 0.082 0.000 0.966 30 E CA 0.037 56.462 56.400 0.043 0.000 0.937 30 E CB 0.380 30.093 29.700 0.022 0.000 0.923 30 E HN 0.071 nan 8.360 nan 0.000 0.468 31 V N 6.321 126.289 119.914 0.090 0.000 2.482 31 V HA 0.326 4.447 4.120 0.002 0.000 0.295 31 V C -0.206 175.920 176.094 0.053 0.000 1.026 31 V CA -0.728 61.622 62.300 0.084 0.000 0.856 31 V CB 1.240 33.135 31.823 0.120 0.000 1.001 31 V HN 0.589 nan 8.190 nan 0.000 0.424 32 V N 2.297 122.232 119.914 0.034 0.000 2.960 32 V HA 0.683 4.804 4.120 0.002 0.000 0.315 32 V C -0.003 176.102 176.094 0.019 0.000 1.087 32 V CA -1.190 61.123 62.300 0.023 0.000 0.982 32 V CB 1.893 33.721 31.823 0.010 0.000 1.039 32 V HN 0.873 nan 8.190 nan 0.000 0.437 33 R N 3.543 124.055 120.500 0.020 0.000 2.370 33 R HA 0.394 4.735 4.340 0.002 0.000 0.309 33 R C -2.174 174.128 176.300 0.003 0.000 1.059 33 R CA -1.054 55.061 56.100 0.026 0.000 0.981 33 R CB 0.653 30.980 30.300 0.045 0.000 0.972 33 R HN 0.815 nan 8.270 nan 0.000 0.437 34 P HA 0.186 nan 4.420 nan 0.000 0.276 34 P C -1.035 176.239 177.300 -0.044 0.000 1.261 34 P CA -0.538 62.547 63.100 -0.026 0.000 0.800 34 P CB 0.909 32.605 31.700 -0.007 0.000 1.066 35 A N 0.458 123.201 122.820 -0.127 0.000 2.332 35 A HA 0.322 4.643 4.320 0.002 0.000 0.258 35 A C 0.375 177.983 177.584 0.041 0.000 1.087 35 A CA -0.453 51.460 52.037 -0.207 0.000 0.802 35 A CB -0.342 18.408 19.000 -0.417 0.000 1.042 35 A HN 0.671 nan 8.150 nan 0.000 0.489 36 c N 0.421 119.159 118.600 0.229 0.000 2.652 36 c HA 0.540 5.111 4.570 0.002 0.000 0.412 36 c C 1.164 175.334 174.090 0.132 0.000 1.294 36 c CA -0.135 56.312 56.329 0.197 0.000 2.127 36 c CB 0.084 42.742 42.510 0.248 0.000 2.691 36 c HN 0.840 nan 8.230 nan 0.000 0.615 37 T N 2.830 117.430 114.554 0.076 0.000 2.794 37 T HA 0.476 4.827 4.350 0.002 0.000 0.280 37 T C -0.664 174.058 174.700 0.037 0.000 0.987 37 T CA -0.439 61.692 62.100 0.051 0.000 0.993 37 T CB 0.374 69.257 68.868 0.025 0.000 0.939 37 T HN 0.620 nan 8.240 nan 0.000 0.449 38 L N 4.949 126.198 121.223 0.043 0.000 2.305 38 L HA 0.772 5.113 4.340 0.002 0.000 0.281 38 L C -0.317 176.549 176.870 -0.007 0.000 1.085 38 L CA -0.276 54.575 54.840 0.019 0.000 0.813 38 L CB 0.585 42.674 42.059 0.050 0.000 1.157 38 L HN 0.802 nan 8.230 nan 0.000 0.436 39 A N 6.366 129.170 122.820 -0.027 0.000 2.435 39 A HA 0.862 5.183 4.320 0.002 0.000 0.304 39 A C -0.933 176.638 177.584 -0.022 0.000 1.064 39 A CA -0.734 51.288 52.037 -0.025 0.000 0.727 39 A CB 1.742 20.726 19.000 -0.027 0.000 1.284 39 A HN 0.793 nan 8.150 nan 0.000 0.415 40 M N 0.196 119.792 119.600 -0.007 0.000 2.667 40 M HA 0.519 5.000 4.480 0.002 0.000 0.286 40 M C 1.374 177.685 176.300 0.018 0.000 1.270 40 M CA -0.042 55.267 55.300 0.014 0.000 0.826 40 M CB 1.667 34.284 32.600 0.028 0.000 1.743 40 M HN 0.920 nan 8.290 nan 0.000 0.460 41 E N 0.228 120.446 120.200 0.031 0.000 2.058 41 E HA -0.140 4.211 4.350 0.002 0.000 0.194 41 E C 0.456 177.082 176.600 0.044 0.000 0.997 41 E CA 1.799 58.218 56.400 0.032 0.000 0.801 41 E CB -0.365 29.357 29.700 0.036 0.000 0.746 41 E HN 0.729 nan 8.360 nan 0.000 0.450 42 D N -0.888 119.549 120.400 0.062 0.000 2.308 42 D HA 0.428 5.069 4.640 0.002 0.000 0.251 42 D C 1.069 177.430 176.300 0.101 0.000 1.127 42 D CA 0.410 54.475 54.000 0.108 0.000 0.876 42 D CB 1.494 42.370 40.800 0.127 0.000 1.176 42 D HN 0.199 nan 8.370 nan 0.000 0.446 43 A N 4.806 127.685 122.820 0.099 0.000 2.125 43 A HA -0.145 4.176 4.320 0.002 0.000 0.219 43 A C 1.545 179.046 177.584 -0.139 0.000 1.156 43 A CA 0.499 52.497 52.037 -0.066 0.000 0.671 43 A CB -0.311 18.568 19.000 -0.203 0.000 0.794 43 A HN 0.750 nan 8.150 nan 0.000 0.459 44 W N -0.465 120.821 121.300 -0.024 0.000 3.290 44 W HA 0.136 4.798 4.660 0.003 0.000 0.287 44 W C 0.196 176.693 176.519 -0.037 0.000 1.288 44 W CA 0.427 57.755 57.345 -0.028 0.000 1.725 44 W CB -0.197 29.244 29.460 -0.032 0.000 1.103 44 W HN 0.545 nan 8.180 nan 0.000 0.670 45 Q N 0.119 119.995 119.800 0.126 0.000 2.451 45 Q HA -0.220 4.121 4.340 0.002 0.000 0.305 45 Q C -0.339 175.676 176.000 0.025 0.000 1.345 45 Q CA 0.630 56.462 55.803 0.047 0.000 0.854 45 Q CB -1.988 26.759 28.738 0.017 0.000 1.162 45 Q HN 0.286 nan 8.270 nan 0.000 0.440 46 I N 0.454 121.056 120.570 0.053 0.000 2.603 46 I HA 0.449 4.620 4.170 0.002 0.000 0.300 46 I C -0.126 175.956 176.117 -0.059 0.000 1.017 46 I CA -1.235 60.058 61.300 -0.013 0.000 1.098 46 I CB 1.536 39.546 38.000 0.016 0.000 1.279 46 I HN -0.004 nan 8.210 nan 0.000 0.437 47 I N 4.206 124.703 120.570 -0.120 0.000 2.382 47 I HA 0.217 4.389 4.170 0.002 0.000 0.286 47 I C -0.265 175.810 176.117 -0.069 0.000 1.002 47 I CA -0.364 60.872 61.300 -0.106 0.000 1.135 47 I CB 1.165 39.038 38.000 -0.212 0.000 1.288 47 I HN 0.342 nan 8.210 nan 0.000 0.448 48 D N 6.267 126.642 120.400 -0.041 0.000 2.343 48 D HA 0.164 4.805 4.640 0.002 0.000 0.255 48 D C 0.647 176.940 176.300 -0.011 0.000 1.187 48 D CA 0.035 54.008 54.000 -0.045 0.000 0.875 48 D CB 0.967 41.740 40.800 -0.045 0.000 1.136 48 D HN 0.295 nan 8.370 nan 0.000 0.469 49 M N 2.090 121.689 119.600 -0.000 0.000 2.509 49 M HA 0.216 4.697 4.480 0.002 0.000 0.250 49 M C 1.087 177.433 176.300 0.076 0.000 1.132 49 M CA 0.303 55.650 55.300 0.078 0.000 1.080 49 M CB -0.985 31.750 32.600 0.226 0.000 1.408 49 M HN 0.593 nan 8.290 nan 0.000 0.484 50 G N 0.759 109.564 108.800 0.009 0.000 2.781 50 G HA2 -0.086 3.875 3.960 0.002 0.000 0.683 50 G HA3 -0.086 3.875 3.960 0.002 0.000 0.683 50 G C -0.195 174.718 174.900 0.021 0.000 1.390 50 G CA -0.301 44.804 45.100 0.008 0.000 0.850 50 G HN 0.639 nan 8.290 nan 0.000 0.557 51 E N -0.311 119.895 120.200 0.011 0.000 2.459 51 E HA 0.484 4.835 4.350 0.002 0.000 0.264 51 E C 1.145 177.810 176.600 0.108 0.000 1.055 51 E CA 0.803 57.218 56.400 0.026 0.000 0.957 51 E CB -0.083 29.625 29.700 0.015 0.000 0.952 51 E HN 1.705 nan 8.360 nan 0.000 0.448 52 T N 4.320 118.967 114.554 0.155 0.000 2.792 52 T HA 0.254 4.605 4.350 0.002 0.000 0.286 52 T C -1.697 173.062 174.700 0.099 0.000 0.970 52 T CA -0.057 62.158 62.100 0.192 0.000 1.187 52 T CB 0.496 69.468 68.868 0.174 0.000 0.915 52 T HN 0.517 nan 8.240 nan 0.000 0.529 53 P HA 0.132 nan 4.420 nan 0.000 0.232 53 P C 1.102 178.428 177.300 0.044 0.000 1.738 53 P CA -0.131 63.005 63.100 0.060 0.000 0.948 53 P CB -0.231 31.507 31.700 0.063 0.000 1.943 54 V N 1.452 121.388 119.914 0.037 0.000 2.282 54 V HA -0.355 3.766 4.120 0.002 0.000 0.249 54 V C 3.209 179.310 176.094 0.012 0.000 1.057 54 V CA 2.886 65.199 62.300 0.021 0.000 1.032 54 V CB -1.602 30.232 31.823 0.018 0.000 0.645 54 V HN 0.356 nan 8.190 nan 0.000 0.447 55 R N 0.318 120.828 120.500 0.017 0.000 2.082 55 R HA -0.269 4.072 4.340 0.002 0.000 0.234 55 R C 2.033 178.338 176.300 0.009 0.000 1.136 55 R CA 2.299 58.405 56.100 0.009 0.000 0.935 55 R CB -1.608 28.704 30.300 0.020 0.000 0.842 55 R HN 0.660 nan 8.270 nan 0.000 0.430 56 D N 0.579 121.009 120.400 0.048 0.000 2.117 56 D HA -0.104 4.537 4.640 0.002 0.000 0.197 56 D C 2.085 178.419 176.300 0.057 0.000 0.987 56 D CA 1.222 55.281 54.000 0.099 0.000 0.829 56 D CB -0.075 40.810 40.800 0.142 0.000 0.961 56 D HN 0.200 nan 8.370 nan 0.000 0.460 57 L N 1.304 122.548 121.223 0.035 0.000 1.970 57 L HA -0.178 4.163 4.340 0.002 0.000 0.212 57 L C 2.508 179.359 176.870 -0.032 0.000 1.071 57 L CA 1.590 56.439 54.840 0.014 0.000 0.751 57 L CB -1.468 40.596 42.059 0.008 0.000 0.889 57 L HN 0.126 nan 8.230 nan 0.000 0.432 58 Q N -0.628 119.147 119.800 -0.042 0.000 2.181 58 Q HA -0.201 4.140 4.340 0.002 0.000 0.205 58 Q C 1.648 177.575 176.000 -0.122 0.000 0.980 58 Q CA 1.181 56.946 55.803 -0.064 0.000 0.862 58 Q CB -0.237 28.472 28.738 -0.048 0.000 0.905 58 Q HN 0.532 nan 8.270 nan 0.000 0.429 59 N N -0.572 118.018 118.700 -0.183 0.000 2.609 59 N HA -0.059 4.682 4.740 0.002 0.000 0.190 59 N C 0.953 176.159 175.510 -0.508 0.000 1.157 59 N CA 1.148 53.983 53.050 -0.358 0.000 0.918 59 N CB 0.593 38.797 38.487 -0.471 0.000 0.978 59 N HN 0.475 nan 8.380 nan 0.000 0.448 60 G N -0.471 108.158 108.800 -0.286 0.000 2.175 60 G HA2 -0.252 3.709 3.960 0.002 0.000 0.244 60 G HA3 -0.252 3.709 3.960 0.002 0.000 0.244 60 G C 0.238 175.142 174.900 0.007 0.000 0.982 60 G CA -0.178 44.820 45.100 -0.170 0.000 0.641 60 G HN 0.344 nan 8.290 nan 0.000 0.527 61 F N 0.924 120.874 119.950 0.000 0.000 2.363 61 F HA 0.690 5.218 4.527 0.002 0.000 0.332 61 F C 1.317 177.117 175.800 -0.001 0.000 1.039 61 F CA -0.436 57.564 58.000 0.001 0.000 1.127 61 F CB 1.017 40.018 39.000 0.003 0.000 1.701 61 F HN 0.291 nan 8.300 nan 0.000 0.532 62 S N -0.592 115.250 115.700 0.236 0.000 2.638 62 S HA 0.697 5.168 4.470 0.002 0.000 0.302 62 S C -0.355 174.302 174.600 0.096 0.000 1.096 62 S CA -0.683 57.584 58.200 0.111 0.000 0.953 62 S CB 1.321 64.559 63.200 0.063 0.000 1.107 62 S HN 0.836 nan 8.310 nan 0.000 0.503 63 G N 1.160 109.996 108.800 0.061 0.000 2.699 63 G HA2 0.473 4.434 3.960 0.002 0.000 0.246 63 G HA3 0.473 4.434 3.960 0.002 0.000 0.246 63 G C -2.447 172.481 174.900 0.047 0.000 1.219 63 G CA -1.296 43.838 45.100 0.057 0.000 0.866 63 G HN 0.682 nan 8.290 nan 0.000 0.572 64 P HA 0.090 nan 4.420 nan 0.000 0.269 64 P C -0.305 177.013 177.300 0.030 0.000 1.215 64 P CA 0.087 63.206 63.100 0.032 0.000 0.780 64 P CB 0.940 32.660 31.700 0.033 0.000 0.898 65 E N 1.770 121.983 120.200 0.021 0.000 2.331 65 E HA 0.254 4.605 4.350 0.002 0.000 0.272 65 E C 0.047 176.670 176.600 0.038 0.000 1.036 65 E CA -0.416 55.999 56.400 0.026 0.000 0.864 65 E CB 0.594 30.301 29.700 0.011 0.000 1.035 65 E HN 0.218 nan 8.360 nan 0.000 0.408 66 R N 1.456 121.992 120.500 0.061 0.000 2.476 66 R HA 0.327 4.668 4.340 0.002 0.000 0.305 66 R C -0.121 176.253 176.300 0.124 0.000 0.965 66 R CA -0.627 55.521 56.100 0.081 0.000 0.867 66 R CB 1.070 31.421 30.300 0.086 0.000 1.176 66 R HN 0.508 nan 8.270 nan 0.000 0.447 67 K N 2.533 122.988 120.400 0.092 0.000 2.144 67 K HA 0.653 4.974 4.320 0.002 0.000 0.270 67 K C -0.295 176.418 176.600 0.188 0.000 1.005 67 K CA -0.249 56.082 56.287 0.074 0.000 0.932 67 K CB 0.561 33.065 32.500 0.005 0.000 1.021 67 K HN 0.623 nan 8.250 nan 0.000 0.462 68 F N -0.876 119.077 119.950 0.004 0.000 2.630 68 F HA 0.550 5.078 4.527 0.002 0.000 0.325 68 F C -0.497 175.304 175.800 0.002 0.000 1.184 68 F CA -0.900 57.101 58.000 0.003 0.000 1.011 68 F CB 1.367 40.371 39.000 0.008 0.000 1.268 68 F HN 0.355 nan 8.300 nan 0.000 0.480 69 S N 4.609 120.347 115.700 0.063 0.000 2.489 69 S HA 0.791 5.262 4.470 0.002 0.000 0.291 69 S C -0.906 173.703 174.600 0.015 0.000 1.151 69 S CA -0.642 57.523 58.200 -0.059 0.000 1.082 69 S CB 0.826 63.986 63.200 -0.066 0.000 1.019 69 S HN 0.707 nan 8.310 nan 0.000 0.492 70 L N 4.969 126.147 121.223 -0.075 0.000 2.318 70 L HA 0.531 4.872 4.340 0.002 0.000 0.277 70 L C 0.245 177.018 176.870 -0.162 0.000 1.008 70 L CA -0.531 54.247 54.840 -0.104 0.000 0.846 70 L CB 1.292 43.210 42.059 -0.235 0.000 1.220 70 L HN 0.557 nan 8.230 nan 0.000 0.423 71 R N 3.949 124.371 120.500 -0.130 0.000 2.254 71 R HA 0.544 4.885 4.340 0.002 0.000 0.318 71 R C -1.061 175.134 176.300 -0.175 0.000 1.031 71 R CA -0.482 55.518 56.100 -0.167 0.000 0.905 71 R CB 0.751 30.989 30.300 -0.104 0.000 1.050 71 R HN 0.588 nan 8.270 nan 0.000 0.456 72 L N 6.391 127.432 121.223 -0.304 0.000 2.262 72 L HA 0.483 4.824 4.340 0.002 0.000 0.288 72 L C 0.242 177.024 176.870 -0.147 0.000 1.035 72 L CA -0.554 54.150 54.840 -0.228 0.000 0.820 72 L CB 0.975 42.822 42.059 -0.353 0.000 1.204 72 L HN 0.571 nan 8.230 nan 0.000 0.424 73 R N 2.014 122.492 120.500 -0.036 0.000 2.875 73 R HA 0.362 4.703 4.340 0.002 0.000 0.251 73 R C 0.377 176.707 176.300 0.049 0.000 1.123 73 R CA -0.870 55.236 56.100 0.009 0.000 1.064 73 R CB 1.016 31.315 30.300 -0.002 0.000 1.205 73 R HN 0.666 nan 8.270 nan 0.000 0.503 74 N N -0.670 118.062 118.700 0.053 0.000 2.900 74 N HA -0.208 4.533 4.740 0.002 0.000 0.240 74 N C 0.275 175.830 175.510 0.076 0.000 0.953 74 N CA 1.007 54.089 53.050 0.053 0.000 0.950 74 N CB -0.726 37.782 38.487 0.035 0.000 1.102 74 N HN 0.787 nan 8.380 nan 0.000 0.593 75 c N -0.595 118.076 118.600 0.119 0.000 2.994 75 c HA 0.427 4.998 4.570 0.002 0.000 0.284 75 c C 0.624 174.814 174.090 0.167 0.000 1.404 75 c CA -0.246 56.173 56.329 0.151 0.000 1.775 75 c CB -0.536 42.107 42.510 0.223 0.000 2.458 75 c HN 0.367 nan 8.230 nan 0.000 0.593 76 E N -0.172 120.116 120.200 0.147 0.000 2.228 76 E HA -0.292 4.059 4.350 0.002 0.000 0.213 76 E C 0.431 177.137 176.600 0.178 0.000 1.282 76 E CA 0.494 56.974 56.400 0.134 0.000 0.707 76 E CB -1.325 28.426 29.700 0.085 0.000 1.150 76 E HN 0.816 nan 8.360 nan 0.000 0.362 77 F N 1.214 121.204 119.950 0.067 0.000 2.115 77 F HA -0.199 4.329 4.527 0.002 0.000 0.300 77 F C 1.105 176.944 175.800 0.064 0.000 1.092 77 F CA 1.640 59.686 58.000 0.076 0.000 1.245 77 F CB 0.217 39.261 39.000 0.073 0.000 0.995 77 F HN 0.090 nan 8.300 nan 0.000 0.481 78 N N 0.535 119.287 118.700 0.088 0.000 2.456 78 N HA 0.225 4.966 4.740 0.002 0.000 0.288 78 N C -0.383 175.115 175.510 -0.021 0.000 1.059 78 N CA 0.404 53.436 53.050 -0.030 0.000 0.946 78 N CB 1.546 40.073 38.487 0.068 0.000 1.150 78 N HN 0.215 nan 8.380 nan 0.000 0.479 79 S N 0.061 115.729 115.700 -0.054 0.000 2.751 79 S HA 0.453 4.924 4.470 0.002 0.000 0.310 79 S C 1.321 175.907 174.600 -0.023 0.000 1.128 79 S CA -0.203 57.979 58.200 -0.030 0.000 0.931 79 S CB 0.803 63.978 63.200 -0.042 0.000 1.177 79 S HN 0.578 nan 8.310 nan 0.000 0.530 80 Q N 0.661 120.452 119.800 -0.015 0.000 2.012 80 Q HA -0.002 4.339 4.340 0.002 0.000 0.211 80 Q C 1.714 177.705 176.000 -0.016 0.000 1.009 80 Q CA 2.345 58.141 55.803 -0.012 0.000 0.866 80 Q CB -1.710 27.022 28.738 -0.010 0.000 0.945 80 Q HN 1.583 nan 8.270 nan 0.000 0.414 81 G N -1.411 107.375 108.800 -0.023 0.000 4.044 81 G HA2 0.552 4.513 3.960 0.002 0.000 0.297 81 G HA3 0.552 4.513 3.960 0.002 0.000 0.297 81 G C 0.395 175.273 174.900 -0.037 0.000 1.101 81 G CA 0.863 45.948 45.100 -0.025 0.000 0.884 81 G HN 1.206 nan 8.290 nan 0.000 0.538 82 G N 0.211 108.979 108.800 -0.052 0.000 2.348 82 G HA2 0.470 4.431 3.960 0.002 0.000 0.296 82 G HA3 0.470 4.431 3.960 0.002 0.000 0.296 82 G C -1.822 172.994 174.900 -0.140 0.000 1.258 82 G CA -0.534 44.518 45.100 -0.080 0.000 0.868 82 G HN 0.636 nan 8.290 nan 0.000 0.488 83 N N -0.710 117.860 118.700 -0.217 0.000 2.591 83 N HA 0.247 4.988 4.740 0.002 0.000 0.263 83 N C 0.865 176.126 175.510 -0.415 0.000 1.308 83 N CA -0.769 52.008 53.050 -0.455 0.000 0.837 83 N CB 1.689 39.724 38.487 -0.752 0.000 1.548 83 N HN 0.404 nan 8.380 nan 0.000 0.493 84 L N -0.185 120.743 121.223 -0.492 0.000 2.064 84 L HA -0.217 4.124 4.340 0.002 0.000 0.216 84 L C 2.189 179.006 176.870 -0.088 0.000 1.077 84 L CA 2.027 56.750 54.840 -0.194 0.000 0.766 84 L CB -0.536 41.515 42.059 -0.012 0.000 0.890 84 L HN 0.534 nan 8.230 nan 0.000 0.435 85 F N 0.544 120.381 119.950 -0.188 0.000 2.060 85 F HA -0.179 4.348 4.527 0.001 0.000 0.295 85 F C 2.673 178.453 175.800 -0.033 0.000 1.120 85 F CA 1.848 59.852 58.000 0.006 0.000 1.205 85 F CB -0.352 38.777 39.000 0.214 0.000 0.986 85 F HN -0.103 nan 8.300 nan 0.000 0.470 86 S N 0.108 115.713 115.700 -0.158 0.000 2.383 86 S HA -0.188 4.283 4.470 0.002 0.000 0.229 86 S C 1.251 175.706 174.600 -0.241 0.000 1.030 86 S CA 1.478 59.537 58.200 -0.235 0.000 1.002 86 S CB -0.489 62.688 63.200 -0.039 0.000 0.829 86 S HN 0.466 nan 8.310 nan 0.000 0.467 87 D N 0.818 121.104 120.400 -0.189 0.000 2.349 87 D HA 0.186 4.827 4.640 0.002 0.000 0.224 87 D C 0.325 176.534 176.300 -0.151 0.000 1.029 87 D CA 0.187 54.100 54.000 -0.145 0.000 0.879 87 D CB -0.018 40.716 40.800 -0.110 0.000 0.906 87 D HN 0.130 nan 8.370 nan 0.000 0.528 88 S N -0.441 115.132 115.700 -0.212 0.000 3.672 88 S HA -0.233 4.238 4.470 0.002 0.000 0.319 88 S C 1.310 175.842 174.600 -0.113 0.000 1.151 88 S CA 0.430 58.521 58.200 -0.182 0.000 0.911 88 S CB -1.112 62.001 63.200 -0.144 0.000 0.939 88 S HN 0.391 nan 8.310 nan 0.000 0.524 89 R N 0.390 120.833 120.500 -0.096 0.000 2.210 89 R HA 0.303 4.644 4.340 0.002 0.000 0.203 89 R C 1.087 177.348 176.300 -0.064 0.000 1.010 89 R CA 1.345 57.415 56.100 -0.050 0.000 1.008 89 R CB 0.145 30.429 30.300 -0.026 0.000 0.923 89 R HN 0.790 nan 8.270 nan 0.000 0.469 90 I N -2.550 117.959 120.570 -0.102 0.000 2.828 90 I HA 0.515 4.686 4.170 0.002 0.000 0.302 90 I C -1.123 174.925 176.117 -0.114 0.000 1.101 90 I CA -1.306 59.875 61.300 -0.199 0.000 1.031 90 I CB 2.461 40.286 38.000 -0.291 0.000 1.231 90 I HN -0.223 nan 8.210 nan 0.000 0.427 91 R N 3.677 124.094 120.500 -0.138 0.000 2.561 91 R HA 0.690 5.031 4.340 0.002 0.000 0.297 91 R C -0.931 175.302 176.300 -0.112 0.000 0.969 91 R CA -0.914 55.141 56.100 -0.075 0.000 0.879 91 R CB 2.680 32.935 30.300 -0.076 0.000 1.178 91 R HN 0.688 nan 8.270 nan 0.000 0.445 92 V N -0.724 119.164 119.914 -0.043 0.000 2.630 92 V HA 0.785 4.906 4.120 0.002 0.000 0.305 92 V C -0.362 175.584 176.094 -0.247 0.000 1.046 92 V CA -0.297 61.822 62.300 -0.303 0.000 0.934 92 V CB 2.043 33.659 31.823 -0.345 0.000 1.003 92 V HN 0.704 nan 8.190 nan 0.000 0.451 93 T N 4.042 118.334 114.554 -0.436 0.000 2.993 93 T HA 0.582 4.933 4.350 0.002 0.000 0.312 93 T C -1.125 173.418 174.700 -0.262 0.000 1.115 93 T CA -0.063 61.923 62.100 -0.192 0.000 1.027 93 T CB 1.347 70.166 68.868 -0.081 0.000 1.116 93 T HN 0.543 nan 8.240 nan 0.000 0.464 94 F N 2.436 122.428 119.950 0.071 0.000 2.391 94 F HA 0.367 4.895 4.527 0.002 0.000 0.359 94 F C 0.670 176.612 175.800 0.237 0.000 1.122 94 F CA -0.547 57.534 58.000 0.136 0.000 1.120 94 F CB 0.930 39.989 39.000 0.099 0.000 1.142 94 F HN 0.390 nan 8.300 nan 0.000 0.483 95 D N 2.379 122.969 120.400 0.316 0.000 2.168 95 D HA 0.656 5.297 4.640 0.002 0.000 0.246 95 D C 0.298 176.801 176.300 0.338 0.000 1.050 95 D CA 0.106 54.271 54.000 0.275 0.000 0.857 95 D CB 2.018 42.901 40.800 0.138 0.000 1.169 95 D HN 0.766 nan 8.370 nan 0.000 0.453 96 G N -0.172 108.831 108.800 0.340 0.000 2.341 96 G HA2 0.301 4.262 3.960 0.002 0.000 0.299 96 G HA3 0.301 4.262 3.960 0.002 0.000 0.299 96 G C -1.545 173.473 174.900 0.196 0.000 1.274 96 G CA -0.566 44.731 45.100 0.329 0.000 0.853 96 G HN 0.309 nan 8.290 nan 0.000 0.493 97 V N 0.856 120.871 119.914 0.168 0.000 2.407 97 V HA 0.584 4.705 4.120 0.002 0.000 0.278 97 V C 1.092 177.164 176.094 -0.037 0.000 1.037 97 V CA -0.630 61.702 62.300 0.053 0.000 0.900 97 V CB 1.116 32.973 31.823 0.057 0.000 0.983 97 V HN 0.841 nan 8.190 nan 0.000 0.459 98 R N 3.233 123.663 120.500 -0.116 0.000 2.570 98 R HA 0.367 4.708 4.340 0.002 0.000 0.277 98 R C 0.901 177.138 176.300 -0.106 0.000 1.039 98 R CA 0.506 56.489 56.100 -0.195 0.000 1.065 98 R CB 0.529 30.736 30.300 -0.155 0.000 0.964 98 R HN 1.090 nan 8.270 nan 0.000 0.428 99 G N 1.001 109.734 108.800 -0.112 0.000 3.229 99 G HA2 0.029 3.990 3.960 0.002 0.000 0.165 99 G HA3 0.029 3.990 3.960 0.002 0.000 0.165 99 G C 0.731 175.605 174.900 -0.043 0.000 1.753 99 G CA 0.495 45.566 45.100 -0.047 0.000 1.054 99 G HN 0.800 nan 8.290 nan 0.000 0.544 100 E N -0.593 119.589 120.200 -0.031 0.000 2.046 100 E HA 0.006 4.357 4.350 0.002 0.000 0.190 100 E C 1.045 177.627 176.600 -0.030 0.000 0.982 100 E CA 1.303 57.688 56.400 -0.025 0.000 0.800 100 E CB -0.022 29.668 29.700 -0.016 0.000 0.756 100 E HN 0.469 nan 8.360 nan 0.000 0.449 101 T N -2.536 111.997 114.554 -0.036 0.000 2.930 101 T HA 0.320 4.671 4.350 0.002 0.000 0.290 101 T C -2.034 172.628 174.700 -0.064 0.000 1.052 101 T CA -1.734 60.344 62.100 -0.037 0.000 1.017 101 T CB 1.621 70.476 68.868 -0.021 0.000 1.137 101 T HN -0.183 nan 8.240 nan 0.000 0.511 102 P HA -0.034 nan 4.420 nan 0.000 0.223 102 P C 0.254 177.490 177.300 -0.106 0.000 1.144 102 P CA 0.964 64.011 63.100 -0.089 0.000 0.783 102 P CB 0.019 31.686 31.700 -0.054 0.000 0.771 103 D N -0.318 120.048 120.400 -0.057 0.000 2.319 103 D HA 0.106 4.747 4.640 0.002 0.000 0.230 103 D C 0.431 176.731 176.300 -0.001 0.000 1.094 103 D CA 0.555 54.544 54.000 -0.018 0.000 0.856 103 D CB 0.084 40.893 40.800 0.015 0.000 0.915 103 D HN 0.309 nan 8.370 nan 0.000 0.517 104 K N -0.312 120.047 120.400 -0.069 0.000 2.435 104 K HA 0.460 4.781 4.320 0.002 0.000 0.251 104 K C -0.933 175.598 176.600 -0.115 0.000 0.954 104 K CA -0.794 55.495 56.287 0.002 0.000 0.820 104 K CB 2.009 34.513 32.500 0.007 0.000 1.292 104 K HN -0.240 nan 8.250 nan 0.000 0.436 105 F N 0.907 120.841 119.950 -0.027 0.000 2.480 105 F HA 0.286 4.813 4.527 0.001 0.000 0.329 105 F C 0.606 176.391 175.800 -0.026 0.000 1.091 105 F CA -0.873 57.115 58.000 -0.019 0.000 0.972 105 F CB 1.394 40.381 39.000 -0.022 0.000 1.150 105 F HN 0.492 nan 8.300 nan 0.000 0.467 106 N N 2.032 120.813 118.700 0.136 0.000 2.482 106 N HA 0.414 5.155 4.740 0.002 0.000 0.260 106 N C -1.329 174.231 175.510 0.083 0.000 1.236 106 N CA 0.035 53.129 53.050 0.074 0.000 0.938 106 N CB 0.555 39.071 38.487 0.047 0.000 1.128 106 N HN 0.540 nan 8.380 nan 0.000 0.448 107 L N 1.062 122.308 121.223 0.038 0.000 2.342 107 L HA 0.490 4.831 4.340 0.002 0.000 0.271 107 L C -0.001 176.902 176.870 0.056 0.000 1.008 107 L CA -0.857 54.006 54.840 0.038 0.000 0.818 107 L CB 1.978 44.013 42.059 -0.039 0.000 1.296 107 L HN 0.522 nan 8.230 nan 0.000 0.427 108 S N 0.056 115.805 115.700 0.083 0.000 2.722 108 S HA 0.924 5.395 4.470 0.002 0.000 0.292 108 S C 0.081 174.740 174.600 0.098 0.000 1.135 108 S CA 0.032 58.276 58.200 0.074 0.000 1.003 108 S CB 1.851 65.088 63.200 0.063 0.000 1.067 108 S HN 1.036 nan 8.310 nan 0.000 0.546 109 G N -0.317 108.526 108.800 0.071 0.000 2.434 109 G HA2 0.255 4.216 3.960 0.002 0.000 0.671 109 G HA3 0.255 4.216 3.960 0.002 0.000 0.671 109 G C 0.339 175.276 174.900 0.062 0.000 1.280 109 G CA 0.391 45.533 45.100 0.071 0.000 0.975 109 G HN 0.827 nan 8.290 nan 0.000 0.510 110 Q N -1.087 118.745 119.800 0.054 0.000 2.046 110 Q HA 0.632 4.973 4.340 0.002 0.000 0.200 110 Q C 2.336 178.369 176.000 0.055 0.000 0.975 110 Q CA 2.683 58.511 55.803 0.043 0.000 0.836 110 Q CB -0.882 27.873 28.738 0.028 0.000 0.896 110 Q HN 2.714 nan 8.270 nan 0.000 0.428 111 A N 0.281 123.154 122.820 0.088 0.000 2.615 111 A HA 0.492 4.813 4.320 0.002 0.000 0.230 111 A C 0.497 178.112 177.584 0.051 0.000 1.062 111 A CA 0.961 53.053 52.037 0.091 0.000 0.758 111 A CB -0.526 18.580 19.000 0.176 0.000 0.995 111 A HN 1.288 nan 8.150 nan 0.000 0.511 112 K N -0.060 120.357 120.400 0.029 0.000 2.482 112 K HA 0.700 5.021 4.320 0.002 0.000 0.257 112 K C 0.895 177.493 176.600 -0.004 0.000 0.969 112 K CA 0.001 56.294 56.287 0.010 0.000 0.842 112 K CB 1.183 33.689 32.500 0.011 0.000 1.359 112 K HN 2.600 nan 8.250 nan 0.000 0.441 113 G N -0.104 108.689 108.800 -0.012 0.000 2.143 113 G HA2 -0.127 3.834 3.960 0.002 0.000 0.249 113 G HA3 -0.127 3.834 3.960 0.002 0.000 0.249 113 G C 0.241 175.120 174.900 -0.035 0.000 0.981 113 G CA 0.666 45.755 45.100 -0.018 0.000 0.665 113 G HN 1.941 nan 8.290 nan 0.000 0.528 114 I N -3.312 117.223 120.570 -0.058 0.000 2.647 114 I HA 0.840 5.011 4.170 0.002 0.000 0.295 114 I C -0.694 175.362 176.117 -0.103 0.000 1.078 114 I CA -1.467 59.774 61.300 -0.099 0.000 1.048 114 I CB 2.115 40.005 38.000 -0.183 0.000 1.239 114 I HN -0.098 nan 8.210 nan 0.000 0.421 115 N N 3.611 122.260 118.700 -0.085 0.000 2.545 115 N HA 0.669 5.410 4.740 0.002 0.000 0.289 115 N C -1.587 173.890 175.510 -0.055 0.000 1.279 115 N CA -0.643 52.379 53.050 -0.047 0.000 0.824 115 N CB 2.295 40.778 38.487 -0.007 0.000 1.395 115 N HN 0.663 nan 8.380 nan 0.000 0.526 116 L N 0.373 121.606 121.223 0.016 0.000 2.333 116 L HA 0.543 4.884 4.340 0.002 0.000 0.269 116 L C -0.925 176.003 176.870 0.097 0.000 1.010 116 L CA -0.493 54.355 54.840 0.013 0.000 0.818 116 L CB 1.794 43.847 42.059 -0.010 0.000 1.306 116 L HN 0.505 nan 8.230 nan 0.000 0.430 117 Q N 2.953 122.779 119.800 0.044 0.000 2.331 117 Q HA 0.604 4.945 4.340 0.002 0.000 0.272 117 Q C -1.740 174.257 176.000 -0.005 0.000 1.062 117 Q CA -0.549 55.300 55.803 0.076 0.000 0.806 117 Q CB 2.785 31.558 28.738 0.057 0.000 1.312 117 Q HN 0.576 nan 8.270 nan 0.000 0.431 118 I N 1.928 122.484 120.570 -0.023 0.000 2.545 118 I HA 0.804 4.975 4.170 0.002 0.000 0.292 118 I C -0.879 175.228 176.117 -0.017 0.000 1.040 118 I CA -0.811 60.412 61.300 -0.129 0.000 1.068 118 I CB 2.142 39.827 38.000 -0.526 0.000 1.251 118 I HN 0.642 nan 8.210 nan 0.000 0.424 119 A N 3.927 126.770 122.820 0.038 0.000 2.449 119 A HA 0.705 5.026 4.320 0.002 0.000 0.302 119 A C -1.102 176.581 177.584 0.164 0.000 1.048 119 A CA -0.704 51.393 52.037 0.100 0.000 0.708 119 A CB 1.408 20.444 19.000 0.059 0.000 1.274 119 A HN 0.758 nan 8.150 nan 0.000 0.410 120 D N 0.340 120.858 120.400 0.197 0.000 2.447 120 D HA 0.240 4.881 4.640 0.002 0.000 0.265 120 D C 1.302 177.581 176.300 -0.036 0.000 1.250 120 D CA 0.260 54.315 54.000 0.091 0.000 1.046 120 D CB -0.014 40.886 40.800 0.167 0.000 1.095 120 D HN 0.783 nan 8.370 nan 0.000 0.555 121 V N -3.192 116.649 119.914 -0.122 0.000 3.383 121 V HA 0.031 4.152 4.120 0.002 0.000 0.272 121 V C 1.346 177.423 176.094 -0.029 0.000 1.181 121 V CA 0.953 63.198 62.300 -0.092 0.000 1.171 121 V CB -1.130 30.622 31.823 -0.119 0.000 0.800 121 V HN 0.480 nan 8.190 nan 0.000 0.515 122 R N -0.015 120.489 120.500 0.007 0.000 2.535 122 R HA 0.438 4.780 4.340 0.002 0.000 0.323 122 R C 1.511 177.829 176.300 0.030 0.000 0.979 122 R CA 0.478 56.591 56.100 0.021 0.000 1.120 122 R CB 1.001 31.324 30.300 0.038 0.000 1.306 122 R HN 0.628 nan 8.270 nan 0.000 0.540 123 G N 1.003 109.822 108.800 0.033 0.000 2.176 123 G HA2 -0.240 3.721 3.960 0.002 0.000 0.232 123 G HA3 -0.240 3.721 3.960 0.002 0.000 0.232 123 G C -0.204 174.732 174.900 0.060 0.000 0.986 123 G CA -0.490 44.633 45.100 0.038 0.000 0.643 123 G HN 0.246 nan 8.290 nan 0.000 0.522 124 N N 1.351 120.102 118.700 0.084 0.000 2.452 124 N HA 0.247 4.988 4.740 0.002 0.000 0.266 124 N C 0.490 176.074 175.510 0.124 0.000 1.209 124 N CA 0.298 53.412 53.050 0.106 0.000 0.929 124 N CB 0.631 39.200 38.487 0.137 0.000 1.063 124 N HN 0.213 nan 8.380 nan 0.000 0.472 125 I N 1.710 122.343 120.570 0.106 0.000 2.352 125 I HA 0.149 4.320 4.170 0.002 0.000 0.290 125 I C 0.945 177.149 176.117 0.145 0.000 1.036 125 I CA -1.045 60.321 61.300 0.110 0.000 1.336 125 I CB 0.146 38.195 38.000 0.083 0.000 1.407 125 I HN 0.347 nan 8.210 nan 0.000 0.497 126 A N 8.126 131.055 122.820 0.180 0.000 2.477 126 A HA 0.412 4.733 4.320 0.002 0.000 0.246 126 A C 0.321 178.082 177.584 0.296 0.000 1.078 126 A CA -0.249 51.947 52.037 0.266 0.000 0.770 126 A CB 0.164 19.303 19.000 0.232 0.000 1.011 126 A HN 0.737 nan 8.150 nan 0.000 0.494 127 R N 1.688 122.309 120.500 0.201 0.000 2.494 127 R HA 0.533 4.874 4.340 0.002 0.000 0.305 127 R C 0.079 176.369 176.300 -0.017 0.000 0.959 127 R CA -0.297 55.800 56.100 -0.005 0.000 0.864 127 R CB 1.888 32.185 30.300 -0.006 0.000 1.159 127 R HN 0.891 nan 8.270 nan 0.000 0.446 128 A N 1.848 124.422 122.820 -0.410 0.000 2.573 128 A HA 0.304 4.625 4.320 0.002 0.000 0.250 128 A C 1.370 178.955 177.584 0.002 0.000 1.049 128 A CA 1.109 53.014 52.037 -0.220 0.000 0.767 128 A CB -0.754 17.975 19.000 -0.452 0.000 0.965 128 A HN 1.018 nan 8.150 nan 0.000 0.514 129 G N 1.423 110.296 108.800 0.122 0.000 2.168 129 G HA2 -0.249 3.712 3.960 0.002 0.000 0.263 129 G HA3 -0.249 3.712 3.960 0.002 0.000 0.263 129 G C 0.191 175.126 174.900 0.059 0.000 0.977 129 G CA 1.008 46.153 45.100 0.076 0.000 0.659 129 G HN 0.859 nan 8.290 nan 0.000 0.533 130 K N 0.291 120.740 120.400 0.083 0.000 2.235 130 K HA 0.649 4.970 4.320 0.002 0.000 0.266 130 K C 0.425 177.083 176.600 0.098 0.000 0.980 130 K CA -0.669 55.660 56.287 0.070 0.000 0.849 130 K CB 1.857 34.393 32.500 0.060 0.000 1.098 130 K HN 0.372 nan 8.250 nan 0.000 0.445 131 V N 5.103 125.056 119.914 0.065 0.000 2.788 131 V HA 0.034 4.155 4.120 0.002 0.000 0.307 131 V C 0.001 176.165 176.094 0.117 0.000 1.069 131 V CA 0.095 62.434 62.300 0.065 0.000 1.173 131 V CB 0.317 32.157 31.823 0.027 0.000 0.925 131 V HN 0.668 nan 8.190 nan 0.000 0.492 132 M N 8.737 128.440 119.600 0.171 0.000 2.235 132 M HA 0.361 4.842 4.480 0.002 0.000 0.351 132 M C -2.054 174.374 176.300 0.213 0.000 1.178 132 M CA -1.950 53.507 55.300 0.262 0.000 1.143 132 M CB 0.564 33.413 32.600 0.415 0.000 1.530 132 M HN 0.513 nan 8.290 nan 0.000 0.461 133 P HA 0.236 nan 4.420 nan 0.000 0.271 133 P C -0.921 176.412 177.300 0.055 0.000 1.216 133 P CA -0.348 62.809 63.100 0.094 0.000 0.771 133 P CB 0.417 32.173 31.700 0.092 0.000 0.864 134 A N 4.596 127.323 122.820 -0.155 0.000 2.450 134 A HA 0.523 4.844 4.320 0.002 0.000 0.255 134 A C 0.626 178.103 177.584 -0.180 0.000 1.096 134 A CA -0.244 51.519 52.037 -0.457 0.000 0.778 134 A CB -0.587 18.147 19.000 -0.443 0.000 1.031 134 A HN 0.666 nan 8.150 nan 0.000 0.494 135 I N -0.320 120.204 120.570 -0.077 0.000 3.006 135 I HA 0.663 4.834 4.170 0.002 0.000 0.306 135 I C -2.896 173.304 176.117 0.139 0.000 1.250 135 I CA -2.783 58.568 61.300 0.085 0.000 0.996 135 I CB 2.652 40.754 38.000 0.169 0.000 1.261 135 I HN 0.381 nan 8.210 nan 0.000 0.442 136 P HA 0.297 nan 4.420 nan 0.000 0.275 136 P C -0.919 176.446 177.300 0.108 0.000 1.228 136 P CA -0.126 63.020 63.100 0.077 0.000 0.786 136 P CB 1.223 32.943 31.700 0.033 0.000 0.927 137 L N 1.809 123.097 121.223 0.108 0.000 2.416 137 L HA 0.511 4.852 4.340 0.002 0.000 0.262 137 L C 1.107 178.004 176.870 0.044 0.000 1.093 137 L CA -0.497 54.395 54.840 0.087 0.000 0.801 137 L CB 1.124 43.256 42.059 0.122 0.000 1.191 137 L HN 0.441 nan 8.230 nan 0.000 0.459 138 T N -2.662 111.904 114.554 0.019 0.000 2.863 138 T HA 0.609 4.960 4.350 0.002 0.000 0.285 138 T C 0.588 175.290 174.700 0.003 0.000 1.009 138 T CA -0.029 62.076 62.100 0.007 0.000 0.989 138 T CB 1.785 70.650 68.868 -0.006 0.000 1.004 138 T HN 0.971 nan 8.240 nan 0.000 0.455 139 G N 0.984 109.788 108.800 0.006 0.000 2.175 139 G HA2 -0.136 3.825 3.960 0.002 0.000 0.244 139 G HA3 -0.136 3.825 3.960 0.002 0.000 0.244 139 G C 0.876 175.787 174.900 0.017 0.000 0.982 139 G CA 0.828 45.931 45.100 0.005 0.000 0.641 139 G HN 2.303 nan 8.290 nan 0.000 0.527 140 N N -2.042 116.676 118.700 0.030 0.000 2.681 140 N HA 0.250 4.991 4.740 0.002 0.000 0.250 140 N C 1.045 176.591 175.510 0.061 0.000 1.133 140 N CA 2.753 55.830 53.050 0.045 0.000 0.732 140 N CB -2.182 36.324 38.487 0.031 0.000 1.107 140 N HN 2.620 nan 8.380 nan 0.000 0.559 141 E N -0.152 120.080 120.200 0.053 0.000 2.366 141 E HA 0.508 4.859 4.350 0.002 0.000 0.266 141 E C 0.274 176.935 176.600 0.102 0.000 1.051 141 E CA 0.218 56.647 56.400 0.047 0.000 0.884 141 E CB 0.317 30.021 29.700 0.005 0.000 1.006 141 E HN 0.798 nan 8.360 nan 0.000 0.417 142 E N -0.285 119.966 120.200 0.085 0.000 2.422 142 E HA 0.422 4.773 4.350 0.002 0.000 0.267 142 E C -0.406 176.093 176.600 -0.169 0.000 1.466 142 E CA 0.251 56.719 56.400 0.114 0.000 1.767 142 E CB -0.334 29.428 29.700 0.103 0.000 1.471 142 E HN 0.666 nan 8.360 nan 0.000 0.446 143 A N 0.776 123.524 122.820 -0.121 0.000 2.515 143 A HA 0.596 4.917 4.320 0.002 0.000 0.296 143 A C -1.285 176.169 177.584 -0.216 0.000 1.094 143 A CA -0.731 51.171 52.037 -0.225 0.000 0.718 143 A CB 1.233 20.141 19.000 -0.154 0.000 1.307 143 A HN 0.286 nan 8.150 nan 0.000 0.408 144 L N 2.074 123.127 121.223 -0.284 0.000 2.287 144 L HA 0.388 4.729 4.340 0.002 0.000 0.287 144 L C -1.022 175.545 176.870 -0.504 0.000 1.022 144 L CA -0.685 53.925 54.840 -0.384 0.000 0.814 144 L CB 1.459 43.360 42.059 -0.265 0.000 1.217 144 L HN 0.618 nan 8.230 nan 0.000 0.420 145 D N 3.391 123.395 120.400 -0.658 0.000 2.256 145 D HA 0.436 5.077 4.640 0.002 0.000 0.240 145 D C -0.898 174.826 176.300 -0.961 0.000 1.062 145 D CA -0.049 53.569 54.000 -0.636 0.000 0.832 145 D CB 1.988 42.565 40.800 -0.372 0.000 1.135 145 D HN 0.212 nan 8.370 nan 0.000 0.484 146 Y N -0.126 119.784 120.300 -0.651 0.000 2.602 146 Y HA 0.454 5.005 4.550 0.002 0.000 0.342 146 Y C 0.475 176.060 175.900 -0.525 0.000 1.029 146 Y CA -0.749 56.978 58.100 -0.622 0.000 1.080 146 Y CB 2.294 40.279 38.460 -0.792 0.000 1.284 146 Y HN 0.042 nan 8.280 nan 0.000 0.485 147 T N 3.782 118.292 114.554 -0.073 0.000 2.921 147 T HA 0.601 4.953 4.350 0.002 0.000 0.297 147 T C -1.129 173.614 174.700 0.072 0.000 1.013 147 T CA -0.780 61.325 62.100 0.009 0.000 0.990 147 T CB 0.688 69.549 68.868 -0.012 0.000 1.023 147 T HN 0.605 nan 8.240 nan 0.000 0.447 148 L N 1.722 123.021 121.223 0.126 0.000 2.301 148 L HA 0.994 5.335 4.340 0.002 0.000 0.264 148 L C -0.761 176.138 176.870 0.048 0.000 1.016 148 L CA -1.311 53.573 54.840 0.073 0.000 0.821 148 L CB 2.205 44.309 42.059 0.074 0.000 1.346 148 L HN 0.796 nan 8.230 nan 0.000 0.429 149 R N 1.104 121.617 120.500 0.022 0.000 2.664 149 R HA 0.563 4.904 4.340 0.002 0.000 0.266 149 R C -1.701 174.597 176.300 -0.003 0.000 1.046 149 R CA -0.981 55.130 56.100 0.019 0.000 0.885 149 R CB 1.296 31.609 30.300 0.021 0.000 1.254 149 R HN 0.515 nan 8.270 nan 0.000 0.465 150 I N 2.763 123.324 120.570 -0.015 0.000 2.519 150 I HA 0.350 4.521 4.170 0.002 0.000 0.287 150 I C 0.793 176.893 176.117 -0.029 0.000 1.047 150 I CA -0.517 60.744 61.300 -0.064 0.000 1.381 150 I CB 1.156 39.089 38.000 -0.111 0.000 1.417 150 I HN 0.640 nan 8.210 nan 0.000 0.540 151 V N 4.222 124.115 119.914 -0.036 0.000 3.167 151 V HA 0.639 4.760 4.120 0.002 0.000 0.310 151 V C 0.005 176.086 176.094 -0.021 0.000 1.207 151 V CA -1.324 60.971 62.300 -0.008 0.000 1.059 151 V CB 1.923 33.752 31.823 0.010 0.000 1.079 151 V HN 0.664 nan 8.190 nan 0.000 0.446 152 R N 1.516 122.013 120.500 -0.005 0.000 2.615 152 R HA 0.394 4.735 4.340 0.002 0.000 0.270 152 R C 0.297 176.590 176.300 -0.012 0.000 1.081 152 R CA 0.300 56.393 56.100 -0.011 0.000 1.154 152 R CB 0.371 30.669 30.300 -0.003 0.000 1.063 152 R HN 0.992 nan 8.270 nan 0.000 0.519 153 N N 0.122 118.813 118.700 -0.015 0.000 2.194 153 N HA 0.073 4.814 4.740 0.002 0.000 0.231 153 N C 0.539 176.043 175.510 -0.011 0.000 1.247 153 N CA 0.368 53.410 53.050 -0.014 0.000 0.884 153 N CB 1.326 39.803 38.487 -0.018 0.000 1.146 153 N HN 0.818 nan 8.380 nan 0.000 0.516 154 G N -1.075 107.719 108.800 -0.009 0.000 2.136 154 G HA2 -0.110 3.851 3.960 0.002 0.000 0.242 154 G HA3 -0.110 3.851 3.960 0.002 0.000 0.242 154 G C 0.111 175.006 174.900 -0.008 0.000 0.989 154 G CA 0.631 45.727 45.100 -0.008 0.000 0.682 154 G HN 0.852 nan 8.290 nan 0.000 0.522 155 K N -0.970 119.425 120.400 -0.009 0.000 2.350 155 K HA 1.035 5.356 4.320 0.002 0.000 0.241 155 K C 0.237 176.833 176.600 -0.007 0.000 0.994 155 K CA 0.548 56.831 56.287 -0.007 0.000 0.839 155 K CB 0.467 32.963 32.500 -0.007 0.000 1.244 155 K HN 1.659 nan 8.250 nan 0.000 0.443 156 K N 1.222 121.619 120.400 -0.005 0.000 2.447 156 K HA 0.471 4.792 4.320 0.002 0.000 0.281 156 K C 0.128 176.726 176.600 -0.004 0.000 1.031 156 K CA -0.234 56.050 56.287 -0.005 0.000 1.019 156 K CB -0.215 32.283 32.500 -0.003 0.000 0.918 156 K HN 0.548 nan 8.250 nan 0.000 0.476 157 L N 3.020 124.240 121.223 -0.004 0.000 2.455 157 L HA 0.164 4.505 4.340 0.002 0.000 0.272 157 L C 0.424 177.297 176.870 0.004 0.000 1.174 157 L CA 0.914 55.753 54.840 -0.002 0.000 0.869 157 L CB 0.553 42.610 42.059 -0.003 0.000 1.130 157 L HN 0.836 nan 8.230 nan 0.000 0.474 158 E N 3.716 123.922 120.200 0.011 0.000 2.502 158 E HA 0.438 4.789 4.350 0.002 0.000 0.261 158 E C -0.527 176.090 176.600 0.029 0.000 0.974 158 E CA -0.680 55.730 56.400 0.016 0.000 0.795 158 E CB 1.175 30.884 29.700 0.015 0.000 1.385 158 E HN 0.727 nan 8.360 nan 0.000 0.400 159 A N 2.321 125.160 122.820 0.031 0.000 2.577 159 A HA 0.509 4.830 4.320 0.002 0.000 0.233 159 A C 0.750 178.363 177.584 0.048 0.000 1.076 159 A CA 1.073 53.137 52.037 0.045 0.000 0.767 159 A CB 0.219 19.239 19.000 0.033 0.000 1.017 159 A HN 0.755 nan 8.150 nan 0.000 0.511 160 G N 0.758 109.597 108.800 0.064 0.000 2.337 160 G HA2 0.275 4.236 3.960 0.002 0.000 0.310 160 G HA3 0.275 4.236 3.960 0.002 0.000 0.310 160 G C -1.125 173.815 174.900 0.065 0.000 1.534 160 G CA -0.905 44.223 45.100 0.048 0.000 0.982 160 G HN 0.861 nan 8.290 nan 0.000 0.672 161 N N -0.104 118.597 118.700 0.001 0.000 2.454 161 N HA 0.472 5.213 4.740 0.002 0.000 0.254 161 N C -0.280 175.234 175.510 0.006 0.000 1.228 161 N CA 0.586 53.589 53.050 -0.078 0.000 0.900 161 N CB 0.569 38.990 38.487 -0.111 0.000 1.089 161 N HN 0.655 nan 8.380 nan 0.000 0.449 162 Y N -1.637 118.653 120.300 -0.017 0.000 2.602 162 Y HA 0.838 5.389 4.550 0.001 0.000 0.342 162 Y C -0.516 175.372 175.900 -0.021 0.000 1.029 162 Y CA -1.573 56.519 58.100 -0.014 0.000 1.080 162 Y CB 0.587 39.042 38.460 -0.008 0.000 1.284 162 Y HN 0.297 nan 8.280 nan 0.000 0.485 163 F N -0.615 119.460 119.950 0.209 0.000 2.645 163 F HA 0.982 5.510 4.527 0.002 0.000 0.310 163 F C -1.272 174.606 175.800 0.129 0.000 1.102 163 F CA -1.412 56.653 58.000 0.107 0.000 0.952 163 F CB 1.258 40.274 39.000 0.028 0.000 1.326 163 F HN 1.419 nan 8.300 nan 0.000 0.456 164 A N 0.992 123.859 122.820 0.078 0.000 2.512 164 A HA 0.677 4.998 4.320 0.002 0.000 0.294 164 A C -1.856 175.742 177.584 0.023 0.000 1.054 164 A CA -0.461 51.611 52.037 0.057 0.000 0.756 164 A CB 0.940 19.973 19.000 0.056 0.000 1.293 164 A HN 2.032 nan 8.150 nan 0.000 0.395 165 V N 3.823 123.757 119.914 0.033 0.000 2.357 165 V HA 0.493 4.614 4.120 0.002 0.000 0.284 165 V C -0.245 175.875 176.094 0.043 0.000 1.018 165 V CA -0.226 62.092 62.300 0.029 0.000 0.841 165 V CB 1.157 33.004 31.823 0.041 0.000 0.991 165 V HN 0.750 nan 8.190 nan 0.000 0.437 166 L N 3.980 125.221 121.223 0.030 0.000 2.334 166 L HA 0.740 5.081 4.340 0.002 0.000 0.276 166 L C 0.726 177.667 176.870 0.117 0.000 1.014 166 L CA -0.576 54.308 54.840 0.074 0.000 0.815 166 L CB 1.974 44.046 42.059 0.021 0.000 1.268 166 L HN 0.710 nan 8.230 nan 0.000 0.428 167 G N 1.247 110.135 108.800 0.147 0.000 2.338 167 G HA2 0.422 4.383 3.960 0.002 0.000 0.298 167 G HA3 0.422 4.383 3.960 0.002 0.000 0.298 167 G C -1.364 173.611 174.900 0.125 0.000 1.140 167 G CA -0.179 44.994 45.100 0.122 0.000 0.860 167 G HN 0.358 nan 8.290 nan 0.000 0.470 168 F N 3.961 123.849 119.950 -0.102 0.000 2.332 168 F HA 0.488 5.015 4.527 0.000 0.000 0.368 168 F C 0.554 176.252 175.800 -0.170 0.000 1.110 168 F CA -1.305 56.522 58.000 -0.288 0.000 1.087 168 F CB 0.963 39.789 39.000 -0.290 0.000 1.235 168 F HN 0.315 nan 8.300 nan 0.000 0.470 169 R N 5.709 125.915 120.500 -0.489 0.000 2.229 169 R HA 0.560 4.901 4.340 0.002 0.000 0.328 169 R C -1.651 174.368 176.300 -0.468 0.000 1.009 169 R CA -0.457 55.442 56.100 -0.335 0.000 0.864 169 R CB 1.282 31.478 30.300 -0.173 0.000 1.085 169 R HN 0.486 nan 8.270 nan 0.000 0.453 170 V N 5.154 124.894 119.914 -0.289 0.000 2.328 170 V HA 0.174 4.295 4.120 0.002 0.000 0.278 170 V C -0.526 175.462 176.094 -0.176 0.000 1.021 170 V CA -0.786 61.340 62.300 -0.290 0.000 0.838 170 V CB 1.380 33.080 31.823 -0.206 0.000 0.999 170 V HN 0.690 nan 8.190 nan 0.000 0.447 171 D N 3.950 124.231 120.400 -0.199 0.000 2.232 171 D HA 0.360 5.001 4.640 0.002 0.000 0.242 171 D C -0.631 175.574 176.300 -0.158 0.000 1.093 171 D CA -0.036 53.921 54.000 -0.072 0.000 0.845 171 D CB 1.359 42.129 40.800 -0.050 0.000 1.124 171 D HN 0.401 nan 8.370 nan 0.000 0.467 172 Y N 1.465 121.768 120.300 0.004 0.000 2.313 172 Y HA 0.142 4.694 4.550 0.003 0.000 0.332 172 Y C 1.353 177.258 175.900 0.008 0.000 1.071 172 Y CA -0.460 57.649 58.100 0.016 0.000 1.169 172 Y CB 0.925 39.398 38.460 0.023 0.000 1.192 172 Y HN 0.140 nan 8.280 nan 0.000 0.487 173 E N 0.000 120.260 120.200 0.100 0.000 2.725 173 E HA 0.000 4.351 4.350 0.002 0.000 0.291 173 E CA 0.000 56.437 56.400 0.062 0.000 0.976 173 E CB 0.000 29.712 29.700 0.019 0.000 0.812 173 E HN 0.000 nan 8.360 nan 0.000 0.440