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 2j59_1_B DATA FIRST_RESID 16 DATA SEQUENCE GSMRILMVGL DAAGKTTILY KLKLGEIVTT IPTIGFNVET VEYKNISFTV DATA SEQUENCE WDVGGLDKIR PLWRHYFQNT QGLIFVVDSN DRERVNEARE ELMRMLAEDE DATA SEQUENCE LRDAVLLVFA NKQDLPNAMN AAEITDKLGL HSLRHRNWYI QATCATSGDG DATA SEQUENCE LYEGLDWLSN QLRNQ 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.808 174.900 -0.154 0.000 0.946 16 G CA 0.000 45.032 45.100 -0.114 0.000 0.502 17 S N -0.293 115.321 115.700 -0.143 0.000 2.568 17 S HA 0.844 5.314 4.470 0.000 0.000 0.293 17 S C -0.809 173.692 174.600 -0.163 0.000 1.089 17 S CA -0.521 57.587 58.200 -0.152 0.000 0.945 17 S CB 2.406 65.567 63.200 -0.065 0.000 1.077 17 S HN 0.563 nan 8.310 nan 0.000 0.485 18 M N 2.232 121.728 119.600 -0.174 0.000 2.271 18 M HA 0.428 4.908 4.480 0.000 0.000 0.285 18 M C -1.112 175.246 176.300 0.096 0.000 1.059 18 M CA -0.401 54.865 55.300 -0.055 0.000 0.940 18 M CB 2.159 34.704 32.600 -0.092 0.000 1.636 18 M HN 0.923 nan 8.290 nan 0.000 0.460 19 R N 4.835 125.409 120.500 0.123 0.000 2.216 19 R HA 0.495 4.835 4.340 0.000 0.000 0.332 19 R C -1.306 175.119 176.300 0.210 0.000 1.056 19 R CA -0.322 55.895 56.100 0.194 0.000 0.901 19 R CB 0.556 30.952 30.300 0.160 0.000 1.039 19 R HN 0.582 nan 8.270 nan 0.000 0.456 20 I N 5.843 126.578 120.570 0.275 0.000 2.404 20 I HA 0.242 4.412 4.170 0.000 0.000 0.293 20 I C -0.482 175.775 176.117 0.234 0.000 0.992 20 I CA -1.131 60.304 61.300 0.224 0.000 1.149 20 I CB 1.381 39.508 38.000 0.211 0.000 1.315 20 I HN 0.505 nan 8.210 nan 0.000 0.446 21 L N 7.634 128.938 121.223 0.135 0.000 2.287 21 L HA 0.545 4.885 4.340 0.000 0.000 0.287 21 L C -0.495 176.378 176.870 0.005 0.000 1.022 21 L CA -0.265 54.626 54.840 0.084 0.000 0.814 21 L CB 1.193 43.286 42.059 0.058 0.000 1.217 21 L HN 0.657 nan 8.230 nan 0.000 0.420 22 M N 7.317 126.897 119.600 -0.033 0.000 2.066 22 M HA 0.651 5.131 4.480 0.000 0.000 0.340 22 M C -1.227 174.927 176.300 -0.244 0.000 1.053 22 M CA -0.534 54.703 55.300 -0.104 0.000 0.983 22 M CB 0.869 33.437 32.600 -0.053 0.000 1.520 22 M HN 0.539 nan 8.290 nan 0.000 0.428 23 V N 1.978 121.675 119.914 -0.362 0.000 3.156 23 V HA 1.144 5.264 4.120 0.000 0.000 0.311 23 V C -0.212 175.427 176.094 -0.759 0.000 1.208 23 V CA -0.124 61.774 62.300 -0.671 0.000 1.063 23 V CB 1.342 32.489 31.823 -1.126 0.000 1.098 23 V HN 1.040 nan 8.190 nan 0.000 0.452 24 G N -0.497 107.820 108.800 -0.805 0.000 2.353 24 G HA2 0.316 4.276 3.960 0.000 0.000 0.308 24 G HA3 0.316 4.276 3.960 0.000 0.000 0.308 24 G C -1.308 173.544 174.900 -0.081 0.000 1.418 24 G CA -0.737 43.867 45.100 -0.826 0.000 0.966 24 G HN 1.023 nan 8.290 nan 0.000 0.638 25 L N 1.269 122.502 121.223 0.017 0.000 2.482 25 L HA 0.204 4.544 4.340 0.000 0.000 0.273 25 L C 1.081 178.004 176.870 0.089 0.000 1.228 25 L CA -0.476 54.453 54.840 0.148 0.000 0.827 25 L CB 0.202 42.328 42.059 0.113 0.000 1.099 25 L HN 0.813 nan 8.230 nan 0.000 0.494 26 D N 1.595 122.060 120.400 0.108 0.000 2.478 26 D HA 0.037 4.677 4.640 0.000 0.000 0.234 26 D C 0.748 177.070 176.300 0.037 0.000 1.154 26 D CA 0.520 54.563 54.000 0.071 0.000 0.874 26 D CB 1.006 41.845 40.800 0.065 0.000 1.198 26 D HN 0.806 nan 8.370 nan 0.000 0.455 27 A N 0.988 123.822 122.820 0.024 0.000 3.383 27 A HA -0.197 4.123 4.320 0.000 0.000 0.264 27 A C 1.670 179.253 177.584 -0.003 0.000 1.154 27 A CA 1.414 53.458 52.037 0.011 0.000 1.179 27 A CB -2.063 16.944 19.000 0.012 0.000 1.133 27 A HN 1.234 nan 8.150 nan 0.000 0.933 28 A N -1.268 121.543 122.820 -0.015 0.000 1.969 28 A HA 0.440 4.760 4.320 0.000 0.000 0.218 28 A C 2.580 180.143 177.584 -0.035 0.000 1.169 28 A CA 2.303 54.318 52.037 -0.036 0.000 0.635 28 A CB -0.528 18.419 19.000 -0.088 0.000 0.810 28 A HN 2.743 nan 8.150 nan 0.000 0.445 29 G N -1.527 107.255 108.800 -0.030 0.000 2.155 29 G HA2 -0.144 3.816 3.960 0.000 0.000 0.130 29 G HA3 -0.144 3.816 3.960 0.000 0.000 0.130 29 G C 0.717 175.600 174.900 -0.028 0.000 1.027 29 G CA 0.460 45.542 45.100 -0.029 0.000 0.705 29 G HN 0.422 nan 8.290 nan 0.000 0.496 30 K N -0.062 120.322 120.400 -0.027 0.000 2.002 30 K HA -0.044 4.276 4.320 0.000 0.000 0.209 30 K C 2.533 179.125 176.600 -0.013 0.000 1.048 30 K CA 1.894 58.165 56.287 -0.027 0.000 0.930 30 K CB -0.328 32.140 32.500 -0.053 0.000 0.714 30 K HN 0.265 nan 8.250 nan 0.000 0.438 31 T N 0.972 115.539 114.554 0.021 0.000 2.746 31 T HA -0.129 4.221 4.350 0.000 0.000 0.267 31 T C 1.953 176.720 174.700 0.111 0.000 1.039 31 T CA 1.820 63.971 62.100 0.085 0.000 1.142 31 T CB -0.449 68.495 68.868 0.127 0.000 0.866 31 T HN 0.290 nan 8.240 nan 0.000 0.444 32 T N 2.360 116.948 114.554 0.057 0.000 2.635 32 T HA -0.065 4.285 4.350 0.000 0.000 0.267 32 T C 1.968 176.663 174.700 -0.009 0.000 1.040 32 T CA 1.187 63.307 62.100 0.034 0.000 1.156 32 T CB -0.522 68.341 68.868 -0.007 0.000 0.863 32 T HN 0.328 nan 8.240 nan 0.000 0.430 33 I N 0.545 121.083 120.570 -0.054 0.000 2.163 33 I HA -0.178 3.992 4.170 0.000 0.000 0.243 33 I C 2.375 178.423 176.117 -0.115 0.000 1.085 33 I CA 1.000 62.236 61.300 -0.105 0.000 1.347 33 I CB -0.423 37.520 38.000 -0.096 0.000 1.044 33 I HN 0.159 nan 8.210 nan 0.000 0.408 34 L N 0.185 121.323 121.223 -0.143 0.000 2.012 34 L HA -0.258 4.082 4.340 0.000 0.000 0.210 34 L C 2.261 178.894 176.870 -0.395 0.000 1.073 34 L CA 2.070 56.730 54.840 -0.300 0.000 0.748 34 L CB -0.756 41.030 42.059 -0.455 0.000 0.891 34 L HN 0.188 nan 8.230 nan 0.000 0.431 35 Y N -1.111 119.171 120.300 -0.030 0.000 2.475 35 Y HA -0.091 4.459 4.550 -0.000 0.000 0.289 35 Y C 2.455 178.335 175.900 -0.034 0.000 1.121 35 Y CA 0.858 58.942 58.100 -0.027 0.000 1.257 35 Y CB -0.167 38.277 38.460 -0.027 0.000 1.026 35 Y HN 0.160 nan 8.280 nan 0.000 0.555 36 K N 1.058 121.477 120.400 0.032 0.000 2.057 36 K HA -0.137 4.183 4.320 0.000 0.000 0.207 36 K C 1.635 178.207 176.600 -0.047 0.000 1.049 36 K CA 1.495 57.764 56.287 -0.029 0.000 0.931 36 K CB -0.514 31.928 32.500 -0.097 0.000 0.714 36 K HN 0.295 nan 8.250 nan 0.000 0.440 37 L N -0.009 121.171 121.223 -0.073 0.000 2.072 37 L HA -0.084 4.256 4.340 0.000 0.000 0.205 37 L C 2.389 179.281 176.870 0.035 0.000 1.079 37 L CA 1.215 56.034 54.840 -0.035 0.000 0.752 37 L CB -0.381 41.641 42.059 -0.063 0.000 0.906 37 L HN 0.125 nan 8.230 nan 0.000 0.436 38 K N 0.491 120.891 120.400 -0.000 0.000 2.103 38 K HA -0.057 4.263 4.320 0.000 0.000 0.204 38 K C 1.639 178.298 176.600 0.099 0.000 1.052 38 K CA 1.569 57.881 56.287 0.042 0.000 0.945 38 K CB 0.068 32.559 32.500 -0.014 0.000 0.722 38 K HN 0.194 nan 8.250 nan 0.000 0.443 39 L N -1.922 119.372 121.223 0.118 0.000 2.878 39 L HA 0.317 4.657 4.340 0.000 0.000 0.253 39 L C 0.824 177.740 176.870 0.077 0.000 1.135 39 L CA 0.182 55.089 54.840 0.112 0.000 0.943 39 L CB 0.638 42.783 42.059 0.144 0.000 1.307 39 L HN 0.430 nan 8.230 nan 0.000 0.545 40 G N 1.206 110.045 108.800 0.064 0.000 2.179 40 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 40 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 40 G C 0.013 174.927 174.900 0.024 0.000 1.010 40 G CA 0.371 45.495 45.100 0.040 0.000 0.736 40 G HN 0.458 nan 8.290 nan 0.000 0.513 41 E N -1.088 119.132 120.200 0.034 0.000 2.244 41 E HA 0.599 4.949 4.350 0.000 0.000 0.266 41 E C 0.003 176.613 176.600 0.017 0.000 0.914 41 E CA -1.129 55.284 56.400 0.021 0.000 0.794 41 E CB 1.608 31.321 29.700 0.023 0.000 1.210 41 E HN 0.226 nan 8.360 nan 0.000 0.414 42 I N 3.061 123.630 120.570 -0.000 0.000 2.269 42 I HA 0.087 4.257 4.170 0.000 0.000 0.293 42 I C 0.159 176.272 176.117 -0.006 0.000 1.106 42 I CA -0.643 60.654 61.300 -0.005 0.000 1.248 42 I CB 0.177 38.167 38.000 -0.018 0.000 1.444 42 I HN 0.223 nan 8.210 nan 0.000 0.497 43 V N 2.102 122.018 119.914 0.004 0.000 2.834 43 V HA 0.368 4.488 4.120 0.000 0.000 0.301 43 V C 0.651 176.726 176.094 -0.031 0.000 1.066 43 V CA -0.450 61.831 62.300 -0.030 0.000 1.052 43 V CB 0.945 32.722 31.823 -0.077 0.000 1.021 43 V HN 0.608 nan 8.190 nan 0.000 0.480 44 T N 3.926 118.452 114.554 -0.048 0.000 2.916 44 T HA 0.454 4.804 4.350 0.000 0.000 0.303 44 T C 0.392 175.066 174.700 -0.044 0.000 1.025 44 T CA 0.614 62.690 62.100 -0.041 0.000 1.142 44 T CB 0.324 69.166 68.868 -0.044 0.000 0.947 44 T HN 1.285 nan 8.240 nan 0.000 0.544 45 T N 0.489 115.027 114.554 -0.025 0.000 2.906 45 T HA 0.782 5.133 4.350 0.000 0.000 0.295 45 T C -0.379 174.314 174.700 -0.012 0.000 1.075 45 T CA -1.090 61.000 62.100 -0.016 0.000 1.005 45 T CB 1.139 70.011 68.868 0.007 0.000 1.136 45 T HN 0.666 nan 8.240 nan 0.000 0.498 46 I N -1.756 118.809 120.570 -0.008 0.000 3.108 46 I HA 0.793 4.963 4.170 0.000 0.000 0.312 46 I C -2.869 173.254 176.117 0.011 0.000 1.095 46 I CA -3.279 58.020 61.300 -0.002 0.000 1.000 46 I CB 1.276 39.271 38.000 -0.007 0.000 1.229 46 I HN 0.367 nan 8.210 nan 0.000 0.454 47 P HA 0.111 nan 4.420 nan 0.000 0.263 47 P C -0.756 176.565 177.300 0.035 0.000 1.195 47 P CA 0.154 63.271 63.100 0.029 0.000 0.762 47 P CB 0.229 31.946 31.700 0.028 0.000 0.799 48 T N 4.961 119.546 114.554 0.051 0.000 2.743 48 T HA 0.188 4.538 4.350 0.000 0.000 0.290 48 T C 0.581 175.330 174.700 0.080 0.000 0.908 48 T CA -0.095 62.041 62.100 0.060 0.000 1.092 48 T CB -0.235 68.679 68.868 0.077 0.000 0.882 48 T HN 0.166 nan 8.240 nan 0.000 0.531 49 I N 4.461 125.068 120.570 0.062 0.000 2.257 49 I HA 0.468 4.638 4.170 0.000 0.000 0.290 49 I C 1.176 177.351 176.117 0.096 0.000 1.137 49 I CA 0.209 61.554 61.300 0.075 0.000 1.255 49 I CB -0.788 37.240 38.000 0.047 0.000 1.485 49 I HN 0.930 nan 8.210 nan 0.000 0.534 50 G N 6.041 114.944 108.800 0.171 0.000 2.178 50 G HA2 0.011 3.971 3.960 0.000 0.000 0.147 50 G HA3 0.011 3.971 3.960 0.000 0.000 0.147 50 G C -0.982 174.156 174.900 0.396 0.000 1.245 50 G CA -0.199 45.068 45.100 0.278 0.000 1.275 50 G HN 0.447 nan 8.290 nan 0.000 0.491 51 F N -0.155 119.902 119.950 0.178 0.000 2.713 51 F HA 0.820 5.347 4.527 -0.000 0.000 0.311 51 F C -1.422 174.445 175.800 0.111 0.000 1.141 51 F CA -1.482 56.610 58.000 0.153 0.000 0.939 51 F CB 1.186 40.364 39.000 0.297 0.000 1.325 51 F HN 0.473 nan 8.300 nan 0.000 0.453 52 N N 1.000 119.806 118.700 0.176 0.000 2.269 52 N HA 0.628 5.368 4.740 0.000 0.000 0.304 52 N C -1.913 173.668 175.510 0.118 0.000 1.072 52 N CA -0.622 52.474 53.050 0.077 0.000 0.802 52 N CB 2.849 41.422 38.487 0.143 0.000 1.348 52 N HN 0.692 nan 8.380 nan 0.000 0.484 53 V N 1.398 121.300 119.914 -0.020 0.000 2.638 53 V HA 0.501 4.621 4.120 0.000 0.000 0.306 53 V C -1.314 174.648 176.094 -0.219 0.000 1.052 53 V CA -0.364 61.757 62.300 -0.299 0.000 0.885 53 V CB 1.828 33.094 31.823 -0.929 0.000 0.999 53 V HN 0.564 nan 8.190 nan 0.000 0.424 54 E N 2.991 123.062 120.200 -0.216 0.000 2.356 54 E HA 0.427 4.777 4.350 0.000 0.000 0.275 54 E C -1.146 175.409 176.600 -0.075 0.000 0.904 54 E CA -0.624 55.699 56.400 -0.127 0.000 0.757 54 E CB 2.368 31.976 29.700 -0.153 0.000 1.232 54 E HN 0.614 nan 8.360 nan 0.000 0.442 55 T N 1.094 115.637 114.554 -0.018 0.000 2.744 55 T HA 0.383 4.733 4.350 0.000 0.000 0.291 55 T C -0.137 174.608 174.700 0.075 0.000 0.957 55 T CA -0.414 61.710 62.100 0.039 0.000 1.002 55 T CB 0.659 69.550 68.868 0.037 0.000 0.919 55 T HN 0.082 nan 8.240 nan 0.000 0.468 56 V N 4.612 124.612 119.914 0.143 0.000 2.384 56 V HA 0.309 4.429 4.120 0.000 0.000 0.287 56 V C 0.031 176.294 176.094 0.282 0.000 1.020 56 V CA -0.965 61.445 62.300 0.184 0.000 0.850 56 V CB 1.544 33.462 31.823 0.159 0.000 0.987 56 V HN 0.755 nan 8.190 nan 0.000 0.436 57 E N 4.263 124.592 120.200 0.216 0.000 2.194 57 E HA 0.331 4.681 4.350 0.000 0.000 0.284 57 E C -1.270 175.508 176.600 0.296 0.000 1.035 57 E CA -0.232 56.289 56.400 0.202 0.000 0.836 57 E CB 1.740 31.502 29.700 0.103 0.000 1.070 57 E HN 0.633 nan 8.360 nan 0.000 0.401 58 Y N 1.786 122.201 120.300 0.192 0.000 2.330 58 Y HA 0.124 4.674 4.550 0.000 0.000 0.324 58 Y C -0.347 175.628 175.900 0.124 0.000 1.093 58 Y CA -0.860 57.339 58.100 0.165 0.000 1.103 58 Y CB 0.983 39.602 38.460 0.265 0.000 1.183 58 Y HN 0.493 nan 8.280 nan 0.000 0.433 59 K N 5.864 125.966 120.400 -0.497 0.000 3.490 59 K HA -0.346 3.974 4.320 0.000 0.000 0.273 59 K C 0.018 176.522 176.600 -0.159 0.000 0.916 59 K CA 1.122 57.175 56.287 -0.391 0.000 0.718 59 K CB -1.006 31.167 32.500 -0.545 0.000 1.477 59 K HN 0.925 nan 8.250 nan 0.000 0.452 60 N N -1.754 116.881 118.700 -0.109 0.000 2.828 60 N HA -0.218 4.522 4.740 0.000 0.000 0.248 60 N C -0.313 175.138 175.510 -0.097 0.000 1.044 60 N CA 1.763 54.764 53.050 -0.083 0.000 0.851 60 N CB -0.853 37.584 38.487 -0.082 0.000 1.136 60 N HN 0.508 nan 8.380 nan 0.000 0.572 61 I N 0.339 120.842 120.570 -0.111 0.000 2.404 61 I HA 0.188 4.358 4.170 0.000 0.000 0.293 61 I C 0.456 176.415 176.117 -0.264 0.000 0.992 61 I CA -0.496 60.635 61.300 -0.282 0.000 1.149 61 I CB 2.041 39.710 38.000 -0.552 0.000 1.315 61 I HN -0.119 nan 8.210 nan 0.000 0.446 62 S N 6.393 121.941 115.700 -0.253 0.000 2.415 62 S HA 0.455 4.925 4.470 0.000 0.000 0.313 62 S C -0.596 173.904 174.600 -0.166 0.000 1.067 62 S CA -0.503 57.629 58.200 -0.113 0.000 1.099 62 S CB -0.318 62.850 63.200 -0.052 0.000 0.991 62 S HN 0.297 nan 8.310 nan 0.000 0.491 63 F N 3.350 123.342 119.950 0.071 0.000 2.413 63 F HA 0.230 4.757 4.527 -0.000 0.000 0.359 63 F C 1.244 177.077 175.800 0.056 0.000 1.122 63 F CA -0.433 57.609 58.000 0.071 0.000 1.160 63 F CB 0.936 39.982 39.000 0.078 0.000 1.146 63 F HN 0.254 nan 8.300 nan 0.000 0.514 64 T N 4.279 118.959 114.554 0.210 0.000 2.747 64 T HA 0.347 4.697 4.350 0.000 0.000 0.301 64 T C -0.095 174.721 174.700 0.195 0.000 0.952 64 T CA -0.422 61.767 62.100 0.149 0.000 0.983 64 T CB 0.317 69.275 68.868 0.150 0.000 0.930 64 T HN 0.190 nan 8.240 nan 0.000 0.494 65 V N 4.564 124.528 119.914 0.083 0.000 2.347 65 V HA 0.321 4.441 4.120 0.000 0.000 0.280 65 V C -0.625 175.474 176.094 0.009 0.000 1.021 65 V CA -1.123 61.235 62.300 0.096 0.000 0.847 65 V CB 0.729 32.570 31.823 0.031 0.000 0.990 65 V HN 0.838 nan 8.190 nan 0.000 0.444 66 W N 3.046 124.356 121.300 0.017 0.000 2.342 66 W HA 0.427 5.087 4.660 0.000 0.000 0.310 66 W C 0.236 176.707 176.519 -0.080 0.000 1.128 66 W CA -0.568 56.774 57.345 -0.005 0.000 1.322 66 W CB 0.696 30.133 29.460 -0.039 0.000 1.251 66 W HN 0.593 nan 8.180 nan 0.000 0.439 67 D N 3.367 123.833 120.400 0.109 0.000 2.380 67 D HA 0.319 4.959 4.640 0.000 0.000 0.230 67 D C -1.051 175.277 176.300 0.047 0.000 1.154 67 D CA -0.139 53.878 54.000 0.029 0.000 0.859 67 D CB 0.823 41.623 40.800 -0.001 0.000 1.045 67 D HN 0.040 nan 8.370 nan 0.000 0.495 68 V N 3.669 123.529 119.914 -0.091 0.000 2.435 68 V HA 0.635 4.755 4.120 0.000 0.000 0.290 68 V C 1.276 177.385 176.094 0.026 0.000 1.030 68 V CA -0.854 61.364 62.300 -0.137 0.000 0.881 68 V CB 1.673 33.161 31.823 -0.560 0.000 0.983 68 V HN 0.706 nan 8.190 nan 0.000 0.445 69 G N 2.712 111.614 108.800 0.169 0.000 2.353 69 G HA2 0.376 4.336 3.960 0.000 0.000 0.239 69 G HA3 0.376 4.336 3.960 0.000 0.000 0.239 69 G C 0.879 176.011 174.900 0.386 0.000 1.295 69 G CA 0.310 45.537 45.100 0.212 0.000 0.884 69 G HN 1.117 nan 8.290 nan 0.000 0.537 70 G N 1.435 110.422 108.800 0.312 0.000 3.277 70 G HA2 0.253 4.213 3.960 0.000 0.000 0.243 70 G HA3 0.253 4.213 3.960 0.000 0.000 0.243 70 G C 0.652 175.681 174.900 0.216 0.000 1.107 70 G CA -0.523 44.841 45.100 0.440 0.000 0.771 70 G HN 0.510 nan 8.290 nan 0.000 0.544 71 L N 1.921 123.222 121.223 0.130 0.000 2.490 71 L HA 0.055 4.395 4.340 0.000 0.000 0.274 71 L C 1.800 178.665 176.870 -0.008 0.000 1.201 71 L CA -0.543 54.329 54.840 0.054 0.000 0.869 71 L CB 0.906 42.992 42.059 0.044 0.000 1.123 71 L HN 0.304 nan 8.230 nan 0.000 0.484 72 D N 2.743 123.126 120.400 -0.030 0.000 2.133 72 D HA -0.253 4.387 4.640 0.000 0.000 0.192 72 D C 1.320 177.559 176.300 -0.101 0.000 1.001 72 D CA 1.623 55.573 54.000 -0.083 0.000 0.844 72 D CB -0.114 40.654 40.800 -0.052 0.000 0.944 72 D HN 0.384 nan 8.370 nan 0.000 0.447 73 K N 0.561 120.927 120.400 -0.056 0.000 2.211 73 K HA -0.059 4.261 4.320 0.000 0.000 0.204 73 K C 2.237 178.801 176.600 -0.059 0.000 1.047 73 K CA 0.993 57.251 56.287 -0.049 0.000 0.935 73 K CB -0.333 32.154 32.500 -0.022 0.000 0.728 73 K HN 0.613 nan 8.250 nan 0.000 0.452 74 I N -3.144 117.389 120.570 -0.060 0.000 3.976 74 I HA 0.168 4.338 4.170 0.000 0.000 0.337 74 I C 1.573 177.597 176.117 -0.156 0.000 1.359 74 I CA -0.258 61.014 61.300 -0.047 0.000 1.098 74 I CB 0.198 38.225 38.000 0.044 0.000 1.027 74 I HN -0.174 nan 8.210 nan 0.000 0.394 75 R N 1.807 122.087 120.500 -0.367 0.000 2.120 75 R HA -0.027 4.314 4.340 0.000 0.000 0.234 75 R C -0.496 175.443 176.300 -0.602 0.000 1.123 75 R CA 1.446 56.993 56.100 -0.922 0.000 0.975 75 R CB -1.522 28.172 30.300 -1.009 0.000 0.866 75 R HN 0.383 nan 8.270 nan 0.000 0.446 76 P HA -0.151 nan 4.420 nan 0.000 0.220 76 P C 0.837 178.128 177.300 -0.015 0.000 1.144 76 P CA 1.202 64.234 63.100 -0.113 0.000 0.800 76 P CB -0.018 31.643 31.700 -0.064 0.000 0.772 77 L N -3.288 117.927 121.223 -0.014 0.000 2.478 77 L HA -0.039 4.301 4.340 0.000 0.000 0.223 77 L C 1.994 179.057 176.870 0.321 0.000 1.140 77 L CA 0.473 55.343 54.840 0.051 0.000 0.842 77 L CB -0.844 41.199 42.059 -0.026 0.000 0.953 77 L HN 0.048 nan 8.230 nan 0.000 0.452 78 W N 1.678 123.039 121.300 0.102 0.000 2.308 78 W HA -0.233 4.427 4.660 0.000 0.000 0.301 78 W C 2.763 178.975 176.519 -0.512 0.000 1.220 78 W CA 1.464 58.846 57.345 0.060 0.000 1.240 78 W CB -0.886 28.648 29.460 0.123 0.000 1.142 78 W HN 0.342 nan 8.180 nan 0.000 0.521 79 R N -0.417 119.772 120.500 -0.518 0.000 2.193 79 R HA -0.138 4.202 4.340 0.000 0.000 0.229 79 R C 1.705 177.653 176.300 -0.587 0.000 1.110 79 R CA 1.791 57.242 56.100 -1.082 0.000 0.988 79 R CB -1.422 28.624 30.300 -0.422 0.000 0.871 79 R HN 0.304 nan 8.270 nan 0.000 0.458 80 H N -0.614 118.188 119.070 -0.447 0.000 2.518 80 H HA -0.103 4.453 4.556 -0.000 0.000 0.289 80 H C 0.597 175.545 175.328 -0.633 0.000 1.051 80 H CA 1.330 57.073 56.048 -0.509 0.000 1.280 80 H CB 0.114 29.513 29.762 -0.604 0.000 1.380 80 H HN 0.402 nan 8.280 nan 0.000 0.566 81 Y N -1.724 118.426 120.300 -0.250 0.000 2.444 81 Y HA 0.027 4.577 4.550 0.000 0.000 0.249 81 Y C 1.584 177.429 175.900 -0.092 0.000 1.134 81 Y CA -0.441 57.484 58.100 -0.292 0.000 1.261 81 Y CB 0.151 38.455 38.460 -0.259 0.000 1.143 81 Y HN 0.015 nan 8.280 nan 0.000 0.523 82 F N 0.740 120.698 119.950 0.013 0.000 2.134 82 F HA -0.137 4.390 4.527 0.000 0.000 0.299 82 F C 1.532 177.303 175.800 -0.048 0.000 1.097 82 F CA 0.501 58.502 58.000 0.001 0.000 1.264 82 F CB -1.051 37.967 39.000 0.031 0.000 1.001 82 F HN 0.047 nan 8.300 nan 0.000 0.479 83 Q N 1.425 121.290 119.800 0.109 0.000 2.263 83 Q HA -0.071 4.269 4.340 0.000 0.000 0.289 83 Q C 0.266 176.261 176.000 -0.009 0.000 1.061 83 Q CA 0.386 56.205 55.803 0.025 0.000 0.927 83 Q CB 0.076 28.797 28.738 -0.029 0.000 1.154 83 Q HN 0.329 nan 8.270 nan 0.000 0.378 84 N N 1.443 120.146 118.700 0.006 0.000 2.878 84 N HA -0.141 4.599 4.740 0.000 0.000 0.247 84 N C -1.063 174.457 175.510 0.017 0.000 1.021 84 N CA 1.277 54.331 53.050 0.005 0.000 0.873 84 N CB -1.598 36.888 38.487 -0.002 0.000 1.128 84 N HN 0.525 nan 8.380 nan 0.000 0.571 85 T N 1.174 115.742 114.554 0.024 0.000 2.853 85 T HA 0.110 4.460 4.350 0.000 0.000 0.298 85 T C 1.602 176.325 174.700 0.037 0.000 0.978 85 T CA 0.308 62.431 62.100 0.038 0.000 1.152 85 T CB 1.104 69.998 68.868 0.042 0.000 0.914 85 T HN 0.170 nan 8.240 nan 0.000 0.539 86 Q N 1.511 121.344 119.800 0.056 0.000 2.396 86 Q HA 0.249 4.589 4.340 0.000 0.000 0.220 86 Q C 1.077 177.114 176.000 0.062 0.000 0.900 86 Q CA -0.147 55.684 55.803 0.047 0.000 0.925 86 Q CB 0.780 29.545 28.738 0.044 0.000 1.065 86 Q HN 0.748 nan 8.270 nan 0.000 0.535 87 G N 0.526 109.381 108.800 0.091 0.000 2.687 87 G HA2 0.521 4.481 3.960 0.000 0.000 0.301 87 G HA3 0.521 4.481 3.960 0.000 0.000 0.301 87 G C -2.002 172.955 174.900 0.093 0.000 1.416 87 G CA -0.430 44.737 45.100 0.111 0.000 1.005 87 G HN -0.065 nan 8.290 nan 0.000 0.509 88 L N 2.637 123.910 121.223 0.083 0.000 2.287 88 L HA 0.606 4.946 4.340 0.000 0.000 0.287 88 L C -0.219 176.669 176.870 0.030 0.000 1.022 88 L CA -0.971 53.895 54.840 0.044 0.000 0.814 88 L CB 1.165 43.237 42.059 0.021 0.000 1.217 88 L HN 0.421 nan 8.230 nan 0.000 0.420 89 I N 5.071 125.629 120.570 -0.020 0.000 2.312 89 I HA 0.228 4.398 4.170 0.000 0.000 0.290 89 I C -0.928 175.158 176.117 -0.051 0.000 1.008 89 I CA -0.427 60.807 61.300 -0.110 0.000 1.226 89 I CB 1.007 38.894 38.000 -0.188 0.000 1.371 89 I HN 0.449 nan 8.210 nan 0.000 0.468 90 F N 7.634 127.481 119.950 -0.173 0.000 2.361 90 F HA 0.471 4.998 4.527 -0.000 0.000 0.364 90 F C -0.309 175.449 175.800 -0.070 0.000 1.117 90 F CA -0.567 57.357 58.000 -0.126 0.000 1.071 90 F CB 1.019 39.953 39.000 -0.111 0.000 1.188 90 F HN 0.043 nan 8.300 nan 0.000 0.464 91 V N 6.776 126.453 119.914 -0.394 0.000 2.407 91 V HA 0.455 4.575 4.120 0.000 0.000 0.278 91 V C -0.373 175.576 176.094 -0.242 0.000 1.037 91 V CA -0.711 61.492 62.300 -0.161 0.000 0.900 91 V CB 1.270 33.047 31.823 -0.077 0.000 0.983 91 V HN 0.490 nan 8.190 nan 0.000 0.459 92 V N 3.205 123.100 119.914 -0.032 0.000 2.495 92 V HA 0.361 4.481 4.120 0.000 0.000 0.298 92 V C -0.261 175.840 176.094 0.013 0.000 1.031 92 V CA -0.693 61.614 62.300 0.013 0.000 0.871 92 V CB 2.060 33.949 31.823 0.110 0.000 0.988 92 V HN 0.890 nan 8.190 nan 0.000 0.432 93 D N 2.734 123.138 120.400 0.007 0.000 2.359 93 D HA 0.131 4.771 4.640 0.000 0.000 0.250 93 D C 1.118 177.426 176.300 0.015 0.000 1.264 93 D CA 0.235 54.238 54.000 0.005 0.000 0.911 93 D CB 1.343 42.145 40.800 0.003 0.000 1.056 93 D HN 0.492 nan 8.370 nan 0.000 0.499 94 S N 3.142 118.848 115.700 0.011 0.000 2.507 94 S HA -0.145 4.325 4.470 0.000 0.000 0.235 94 S C 1.537 176.141 174.600 0.006 0.000 0.988 94 S CA 0.284 58.490 58.200 0.011 0.000 0.944 94 S CB -0.052 63.152 63.200 0.006 0.000 0.762 94 S HN 0.549 nan 8.310 nan 0.000 0.526 95 N N 1.610 120.312 118.700 0.004 0.000 2.422 95 N HA -0.035 4.705 4.740 0.000 0.000 0.181 95 N C -0.182 175.332 175.510 0.007 0.000 1.080 95 N CA 0.357 53.409 53.050 0.003 0.000 0.893 95 N CB 0.150 38.636 38.487 -0.002 0.000 0.973 95 N HN 0.015 nan 8.380 nan 0.000 0.456 96 D N 0.229 120.636 120.400 0.012 0.000 2.564 96 D HA 0.180 4.820 4.640 0.000 0.000 0.226 96 D C 0.688 177.000 176.300 0.019 0.000 1.149 96 D CA -0.118 53.891 54.000 0.016 0.000 0.994 96 D CB 0.051 40.864 40.800 0.020 0.000 1.029 96 D HN 0.158 nan 8.370 nan 0.000 0.517 97 R N 0.774 121.283 120.500 0.014 0.000 2.115 97 R HA -0.064 4.276 4.340 0.000 0.000 0.230 97 R C 1.600 177.909 176.300 0.015 0.000 1.111 97 R CA 0.888 56.996 56.100 0.013 0.000 0.976 97 R CB 0.299 30.604 30.300 0.008 0.000 0.870 97 R HN 0.420 nan 8.270 nan 0.000 0.445 98 E N 0.184 120.392 120.200 0.014 0.000 2.153 98 E HA -0.162 4.188 4.350 0.000 0.000 0.194 98 E C 1.371 177.983 176.600 0.020 0.000 0.988 98 E CA 0.983 57.392 56.400 0.014 0.000 0.811 98 E CB 0.142 29.849 29.700 0.012 0.000 0.746 98 E HN 0.254 nan 8.360 nan 0.000 0.466 99 R N -0.125 120.391 120.500 0.028 0.000 2.508 99 R HA 0.119 4.459 4.340 0.000 0.000 0.300 99 R C 1.812 178.143 176.300 0.053 0.000 0.970 99 R CA -0.101 56.022 56.100 0.039 0.000 1.102 99 R CB 0.660 30.987 30.300 0.044 0.000 1.246 99 R HN -0.007 nan 8.270 nan 0.000 0.539 100 V N 1.571 121.511 119.914 0.043 0.000 2.407 100 V HA -0.272 3.848 4.120 0.000 0.000 0.248 100 V C 1.725 177.846 176.094 0.045 0.000 1.055 100 V CA 2.262 64.592 62.300 0.050 0.000 1.049 100 V CB -0.264 31.578 31.823 0.032 0.000 0.662 100 V HN 0.323 nan 8.190 nan 0.000 0.455 101 N N 0.059 118.776 118.700 0.029 0.000 2.216 101 N HA -0.182 4.558 4.740 0.000 0.000 0.183 101 N C 1.871 177.399 175.510 0.029 0.000 1.017 101 N CA 1.723 54.783 53.050 0.017 0.000 0.861 101 N CB -0.245 38.246 38.487 0.007 0.000 0.986 101 N HN 0.675 nan 8.380 nan 0.000 0.428 102 E N -0.294 119.934 120.200 0.046 0.000 2.077 102 E HA -0.186 4.164 4.350 0.000 0.000 0.193 102 E C 1.769 178.437 176.600 0.113 0.000 0.989 102 E CA 1.148 57.586 56.400 0.063 0.000 0.800 102 E CB -0.215 29.521 29.700 0.059 0.000 0.746 102 E HN 0.453 nan 8.360 nan 0.000 0.452 103 A N 1.672 124.583 122.820 0.152 0.000 1.883 103 A HA -0.234 4.086 4.320 0.000 0.000 0.217 103 A C 2.244 179.923 177.584 0.157 0.000 1.186 103 A CA 1.714 53.922 52.037 0.286 0.000 0.624 103 A CB -0.684 18.509 19.000 0.322 0.000 0.822 103 A HN 0.278 nan 8.150 nan 0.000 0.444 104 R N -0.121 120.400 120.500 0.034 0.000 2.083 104 R HA -0.198 4.142 4.340 0.000 0.000 0.237 104 R C 2.059 178.311 176.300 -0.080 0.000 1.137 104 R CA 1.962 58.012 56.100 -0.082 0.000 0.951 104 R CB -0.341 29.917 30.300 -0.070 0.000 0.851 104 R HN 0.710 nan 8.270 nan 0.000 0.434 105 E N -0.095 120.097 120.200 -0.013 0.000 2.058 105 E HA -0.198 4.152 4.350 0.000 0.000 0.194 105 E C 2.045 178.657 176.600 0.020 0.000 0.997 105 E CA 1.353 57.751 56.400 -0.003 0.000 0.801 105 E CB -0.004 29.704 29.700 0.014 0.000 0.746 105 E HN 0.373 nan 8.360 nan 0.000 0.450 106 E N 0.703 120.958 120.200 0.090 0.000 2.077 106 E HA -0.198 4.152 4.350 0.000 0.000 0.193 106 E C 2.250 178.938 176.600 0.147 0.000 0.989 106 E CA 0.633 57.153 56.400 0.199 0.000 0.800 106 E CB -0.356 29.585 29.700 0.402 0.000 0.746 106 E HN 0.161 nan 8.360 nan 0.000 0.452 107 L N 0.701 121.841 121.223 -0.138 0.000 2.012 107 L HA -0.169 4.171 4.340 0.000 0.000 0.210 107 L C 2.206 178.928 176.870 -0.246 0.000 1.073 107 L CA 1.719 56.262 54.840 -0.495 0.000 0.748 107 L CB -0.471 40.968 42.059 -1.033 0.000 0.891 107 L HN 0.039 nan 8.230 nan 0.000 0.431 108 M N -0.907 118.584 119.600 -0.181 0.000 2.229 108 M HA -0.143 4.337 4.480 0.000 0.000 0.264 108 M C 2.435 178.699 176.300 -0.060 0.000 1.063 108 M CA 1.393 56.617 55.300 -0.127 0.000 1.114 108 M CB -1.179 31.355 32.600 -0.109 0.000 1.387 108 M HN 0.297 nan 8.290 nan 0.000 0.420 109 R N -0.202 120.292 120.500 -0.009 0.000 2.073 109 R HA -0.147 4.193 4.340 0.000 0.000 0.234 109 R C 2.295 178.631 176.300 0.060 0.000 1.134 109 R CA 1.789 57.914 56.100 0.041 0.000 0.952 109 R CB -0.390 29.960 30.300 0.085 0.000 0.850 109 R HN 0.364 nan 8.270 nan 0.000 0.433 110 M N 0.706 120.355 119.600 0.081 0.000 2.117 110 M HA -0.145 4.335 4.480 0.000 0.000 0.262 110 M C 1.606 177.818 176.300 -0.147 0.000 1.065 110 M CA 1.685 57.001 55.300 0.027 0.000 1.114 110 M CB 0.015 32.673 32.600 0.097 0.000 1.361 110 M HN 0.110 nan 8.290 nan 0.000 0.408 111 L N 0.285 121.435 121.223 -0.123 0.000 2.549 111 L HA -0.030 4.310 4.340 0.000 0.000 0.229 111 L C 2.401 179.223 176.870 -0.080 0.000 1.158 111 L CA 0.471 55.236 54.840 -0.125 0.000 0.842 111 L CB -0.875 41.109 42.059 -0.125 0.000 0.952 111 L HN 0.435 nan 8.230 nan 0.000 0.452 112 A N -1.188 121.601 122.820 -0.050 0.000 2.218 112 A HA 0.026 4.346 4.320 0.000 0.000 0.209 112 A C 0.876 178.454 177.584 -0.010 0.000 1.168 112 A CA 0.155 52.180 52.037 -0.019 0.000 0.804 112 A CB -0.066 18.934 19.000 -0.000 0.000 0.834 112 A HN 0.192 nan 8.150 nan 0.000 0.482 113 E N 0.512 120.692 120.200 -0.033 0.000 2.316 113 E HA 0.066 4.416 4.350 0.000 0.000 0.275 113 E C -0.321 176.265 176.600 -0.023 0.000 1.029 113 E CA -0.038 56.359 56.400 -0.004 0.000 0.871 113 E CB 0.930 30.619 29.700 -0.018 0.000 1.022 113 E HN 0.345 nan 8.360 nan 0.000 0.418 114 D N 2.449 122.859 120.400 0.018 0.000 2.123 114 D HA -0.163 4.477 4.640 0.000 0.000 0.196 114 D C 1.133 177.438 176.300 0.008 0.000 0.992 114 D CA 1.299 55.306 54.000 0.011 0.000 0.833 114 D CB 0.294 41.106 40.800 0.021 0.000 0.954 114 D HN 0.488 nan 8.370 nan 0.000 0.455 115 E N -0.529 119.691 120.200 0.033 0.000 2.333 115 E HA -0.087 4.263 4.350 0.000 0.000 0.198 115 E C 1.130 177.725 176.600 -0.008 0.000 1.007 115 E CA 0.436 56.861 56.400 0.040 0.000 0.845 115 E CB 0.135 29.909 29.700 0.123 0.000 0.766 115 E HN 0.388 nan 8.360 nan 0.000 0.507 116 L N 0.956 122.133 121.223 -0.077 0.000 2.700 116 L HA 0.182 4.522 4.340 0.000 0.000 0.234 116 L C 2.021 178.853 176.870 -0.063 0.000 1.156 116 L CA -0.259 54.510 54.840 -0.119 0.000 0.946 116 L CB -0.053 41.837 42.059 -0.282 0.000 1.216 116 L HN 0.091 nan 8.230 nan 0.000 0.493 117 R N -0.218 120.263 120.500 -0.032 0.000 2.103 117 R HA -0.173 4.167 4.340 0.000 0.000 0.242 117 R C 0.266 176.569 176.300 0.005 0.000 1.142 117 R CA 1.772 57.867 56.100 -0.009 0.000 0.960 117 R CB -0.413 29.886 30.300 -0.003 0.000 0.858 117 R HN 0.292 nan 8.270 nan 0.000 0.439 118 D N 0.731 121.133 120.400 0.004 0.000 2.368 118 D HA 0.220 4.860 4.640 0.000 0.000 0.218 118 D C -0.200 176.112 176.300 0.019 0.000 1.112 118 D CA 0.163 54.171 54.000 0.013 0.000 0.834 118 D CB 0.865 41.669 40.800 0.006 0.000 0.953 118 D HN 0.354 nan 8.370 nan 0.000 0.505 119 A N 1.338 124.167 122.820 0.016 0.000 2.409 119 A HA 0.408 4.728 4.320 0.000 0.000 0.262 119 A C 0.777 178.405 177.584 0.073 0.000 1.113 119 A CA -0.536 51.519 52.037 0.031 0.000 0.790 119 A CB 0.497 19.500 19.000 0.005 0.000 1.046 119 A HN 0.062 nan 8.150 nan 0.000 0.496 120 V N 1.295 121.270 119.914 0.102 0.000 3.003 120 V HA 0.628 4.748 4.120 0.000 0.000 0.305 120 V C -0.027 176.238 176.094 0.285 0.000 1.078 120 V CA -0.767 61.661 62.300 0.214 0.000 1.083 120 V CB 0.963 32.877 31.823 0.151 0.000 1.039 120 V HN 0.880 nan 8.190 nan 0.000 0.481 121 L N 4.175 125.632 121.223 0.389 0.000 2.325 121 L HA 0.705 5.045 4.340 0.000 0.000 0.281 121 L C -0.796 176.176 176.870 0.170 0.000 1.004 121 L CA -0.567 54.416 54.840 0.237 0.000 0.823 121 L CB 1.243 43.384 42.059 0.137 0.000 1.236 121 L HN 0.850 nan 8.230 nan 0.000 0.415 122 L N 6.501 127.767 121.223 0.072 0.000 2.287 122 L HA 0.621 4.961 4.340 0.000 0.000 0.287 122 L C -1.081 175.662 176.870 -0.211 0.000 1.022 122 L CA -0.242 54.502 54.840 -0.160 0.000 0.814 122 L CB 1.697 43.652 42.059 -0.173 0.000 1.217 122 L HN 0.411 nan 8.230 nan 0.000 0.420 123 V N 6.068 125.884 119.914 -0.165 0.000 2.370 123 V HA 0.355 4.475 4.120 0.000 0.000 0.279 123 V C -0.409 175.656 176.094 -0.047 0.000 1.029 123 V CA -0.309 61.953 62.300 -0.062 0.000 0.870 123 V CB 0.868 32.689 31.823 -0.003 0.000 0.984 123 V HN 0.476 nan 8.190 nan 0.000 0.451 124 F N 3.476 123.437 119.950 0.017 0.000 2.390 124 F HA 0.547 5.074 4.527 -0.000 0.000 0.361 124 F C 0.807 176.596 175.800 -0.019 0.000 1.124 124 F CA -1.329 56.661 58.000 -0.017 0.000 1.149 124 F CB 1.157 40.132 39.000 -0.042 0.000 1.160 124 F HN 0.533 nan 8.300 nan 0.000 0.501 125 A N 4.154 127.083 122.820 0.182 0.000 2.805 125 A HA 0.272 4.592 4.320 0.000 0.000 0.301 125 A C 0.355 177.964 177.584 0.042 0.000 1.557 125 A CA -0.346 51.742 52.037 0.084 0.000 1.254 125 A CB -0.816 18.211 19.000 0.046 0.000 1.114 125 A HN 0.676 nan 8.150 nan 0.000 0.553 126 N N 1.228 119.945 118.700 0.028 0.000 2.463 126 N HA 0.297 5.037 4.740 0.000 0.000 0.270 126 N C 0.035 175.528 175.510 -0.028 0.000 1.205 126 N CA -0.054 52.981 53.050 -0.026 0.000 0.974 126 N CB 0.303 38.769 38.487 -0.035 0.000 1.197 126 N HN 0.495 nan 8.380 nan 0.000 0.504 127 K N -0.007 120.365 120.400 -0.047 0.000 3.218 127 K HA -0.167 4.153 4.320 0.000 0.000 0.276 127 K C -0.028 176.553 176.600 -0.030 0.000 1.173 127 K CA 0.154 56.419 56.287 -0.037 0.000 0.812 127 K CB -1.199 31.286 32.500 -0.025 0.000 1.275 127 K HN 0.601 nan 8.250 nan 0.000 0.504 128 Q N 0.847 120.625 119.800 -0.037 0.000 2.364 128 Q HA -0.133 4.207 4.340 0.000 0.000 0.207 128 Q C 1.639 177.624 176.000 -0.026 0.000 0.970 128 Q CA 1.834 57.620 55.803 -0.028 0.000 0.888 128 Q CB -0.057 28.663 28.738 -0.031 0.000 0.951 128 Q HN 0.650 nan 8.270 nan 0.000 0.469 129 D N -0.411 119.970 120.400 -0.032 0.000 2.264 129 D HA -0.131 4.509 4.640 0.000 0.000 0.208 129 D C 0.585 176.873 176.300 -0.020 0.000 0.966 129 D CA 0.235 54.219 54.000 -0.027 0.000 0.864 129 D CB -0.065 40.716 40.800 -0.032 0.000 0.933 129 D HN 0.203 nan 8.370 nan 0.000 0.499 130 L N 1.398 122.610 121.223 -0.019 0.000 2.349 130 L HA 0.254 4.594 4.340 0.000 0.000 0.275 130 L C -2.062 174.802 176.870 -0.010 0.000 1.115 130 L CA -1.949 52.883 54.840 -0.014 0.000 0.820 130 L CB 0.678 42.729 42.059 -0.013 0.000 1.135 130 L HN -0.271 nan 8.230 nan 0.000 0.445 131 P HA -0.098 nan 4.420 nan 0.000 0.262 131 P C 0.301 177.598 177.300 -0.005 0.000 1.182 131 P CA 0.451 63.548 63.100 -0.006 0.000 0.761 131 P CB 0.222 31.919 31.700 -0.005 0.000 0.795 132 N N 0.671 119.368 118.700 -0.004 0.000 2.708 132 N HA -0.254 4.487 4.740 0.000 0.000 0.251 132 N C -0.268 175.241 175.510 -0.002 0.000 1.123 132 N CA 0.085 53.133 53.050 -0.003 0.000 0.739 132 N CB -0.609 37.877 38.487 -0.002 0.000 1.113 132 N HN 0.573 nan 8.380 nan 0.000 0.561 133 A N 0.848 123.666 122.820 -0.004 0.000 2.531 133 A HA 0.238 4.558 4.320 0.000 0.000 0.236 133 A C 0.977 178.560 177.584 -0.001 0.000 1.062 133 A CA 0.237 52.272 52.037 -0.003 0.000 0.760 133 A CB 0.228 19.224 19.000 -0.007 0.000 0.995 133 A HN 0.423 nan 8.150 nan 0.000 0.501 134 M N 3.052 122.653 119.600 0.001 0.000 2.252 134 M HA 0.013 4.493 4.480 0.000 0.000 0.348 134 M C 0.719 177.019 176.300 0.001 0.000 1.334 134 M CA -0.112 55.189 55.300 0.002 0.000 1.071 134 M CB -0.102 32.501 32.600 0.004 0.000 1.763 134 M HN 0.909 nan 8.290 nan 0.000 0.452 135 N N 2.933 121.633 118.700 0.000 0.000 2.347 135 N HA 0.311 5.051 4.740 0.000 0.000 0.253 135 N C 0.661 176.170 175.510 -0.002 0.000 1.274 135 N CA -0.056 52.993 53.050 -0.001 0.000 0.941 135 N CB 0.272 38.758 38.487 -0.001 0.000 1.200 135 N HN 0.655 nan 8.380 nan 0.000 0.514 136 A N -0.078 122.738 122.820 -0.006 0.000 1.908 136 A HA -0.072 4.248 4.320 0.000 0.000 0.218 136 A C 2.189 179.766 177.584 -0.011 0.000 1.181 136 A CA 2.398 54.427 52.037 -0.013 0.000 0.627 136 A CB -1.568 17.415 19.000 -0.029 0.000 0.818 136 A HN 0.897 nan 8.150 nan 0.000 0.445 137 A N -0.383 122.436 122.820 -0.001 0.000 1.902 137 A HA -0.204 4.116 4.320 0.000 0.000 0.217 137 A C 2.047 179.639 177.584 0.013 0.000 1.181 137 A CA 1.919 53.966 52.037 0.016 0.000 0.623 137 A CB -0.559 18.453 19.000 0.021 0.000 0.818 137 A HN 0.702 nan 8.150 nan 0.000 0.443 138 E N -0.349 119.854 120.200 0.005 0.000 2.077 138 E HA -0.167 4.183 4.350 0.000 0.000 0.193 138 E C 1.832 178.426 176.600 -0.010 0.000 0.989 138 E CA 1.284 57.684 56.400 0.001 0.000 0.800 138 E CB -0.146 29.555 29.700 0.002 0.000 0.746 138 E HN 0.478 nan 8.360 nan 0.000 0.452 139 I N 1.397 121.959 120.570 -0.013 0.000 2.208 139 I HA -0.230 3.940 4.170 0.000 0.000 0.245 139 I C 2.346 178.423 176.117 -0.068 0.000 1.097 139 I CA 1.423 62.708 61.300 -0.025 0.000 1.363 139 I CB -1.628 36.367 38.000 -0.009 0.000 1.051 139 I HN 0.217 nan 8.210 nan 0.000 0.413 140 T N 0.384 114.894 114.554 -0.073 0.000 2.684 140 T HA -0.251 4.099 4.350 0.000 0.000 0.267 140 T C 1.653 176.273 174.700 -0.134 0.000 1.036 140 T CA 2.113 64.125 62.100 -0.146 0.000 1.148 140 T CB -0.384 68.442 68.868 -0.069 0.000 0.863 140 T HN 0.366 nan 8.240 nan 0.000 0.436 141 D N 0.562 120.939 120.400 -0.039 0.000 2.097 141 D HA -0.056 4.584 4.640 0.000 0.000 0.197 141 D C 2.213 178.488 176.300 -0.042 0.000 0.984 141 D CA 0.971 54.966 54.000 -0.009 0.000 0.826 141 D CB 0.042 40.852 40.800 0.016 0.000 0.973 141 D HN 0.192 nan 8.370 nan 0.000 0.460 142 K N -0.238 120.136 120.400 -0.044 0.000 2.217 142 K HA -0.008 4.312 4.320 0.000 0.000 0.202 142 K C 1.946 178.505 176.600 -0.068 0.000 1.051 142 K CA 0.512 56.775 56.287 -0.041 0.000 0.952 142 K CB 0.039 32.526 32.500 -0.022 0.000 0.736 142 K HN 0.329 nan 8.250 nan 0.000 0.453 143 L N 0.075 121.232 121.223 -0.110 0.000 2.558 143 L HA 0.084 4.424 4.340 0.000 0.000 0.225 143 L C 0.906 177.645 176.870 -0.220 0.000 1.128 143 L CA 0.201 54.941 54.840 -0.166 0.000 0.868 143 L CB -0.296 41.637 42.059 -0.210 0.000 1.006 143 L HN 0.311 nan 8.230 nan 0.000 0.454 144 G N 0.800 109.486 108.800 -0.191 0.000 2.305 144 G HA2 -0.291 3.669 3.960 0.000 0.000 0.287 144 G HA3 -0.291 3.669 3.960 0.000 0.000 0.287 144 G C 0.827 175.531 174.900 -0.326 0.000 1.036 144 G CA 0.336 45.325 45.100 -0.186 0.000 0.887 144 G HN 0.362 nan 8.290 nan 0.000 0.505 145 L N -0.935 119.957 121.223 -0.552 0.000 2.191 145 L HA -0.089 4.251 4.340 0.000 0.000 0.212 145 L C 2.618 178.912 176.870 -0.959 0.000 1.103 145 L CA 1.254 55.453 54.840 -1.070 0.000 0.769 145 L CB -0.444 40.571 42.059 -1.739 0.000 0.908 145 L HN 0.375 nan 8.230 nan 0.000 0.438 146 H N -0.178 118.719 119.070 -0.288 0.000 2.489 146 H HA -0.088 4.468 4.556 0.000 0.000 0.293 146 H C 2.436 177.773 175.328 0.015 0.000 1.066 146 H CA 1.562 57.648 56.048 0.064 0.000 1.305 146 H CB -0.039 29.778 29.762 0.093 0.000 1.386 146 H HN 0.439 nan 8.280 nan 0.000 0.551 147 S N 0.572 116.265 115.700 -0.012 0.000 2.607 147 S HA 0.026 4.496 4.470 0.000 0.000 0.224 147 S C 1.087 175.645 174.600 -0.070 0.000 0.969 147 S CA -0.087 58.092 58.200 -0.035 0.000 0.927 147 S CB -0.562 62.603 63.200 -0.057 0.000 0.772 147 S HN 0.187 nan 8.310 nan 0.000 0.533 148 L N 2.753 123.918 121.223 -0.096 0.000 2.399 148 L HA 0.349 4.689 4.340 0.000 0.000 0.257 148 L C 1.326 178.268 176.870 0.119 0.000 1.236 148 L CA -0.688 54.127 54.840 -0.042 0.000 1.144 148 L CB -0.012 41.946 42.059 -0.169 0.000 1.379 148 L HN 0.148 nan 8.230 nan 0.000 0.414 149 R N -0.346 120.122 120.500 -0.054 0.000 2.200 149 R HA 0.018 4.358 4.340 0.000 0.000 0.208 149 R C 0.573 176.789 176.300 -0.139 0.000 1.033 149 R CA 0.707 56.728 56.100 -0.132 0.000 1.000 149 R CB -0.188 29.921 30.300 -0.318 0.000 0.906 149 R HN 0.560 nan 8.270 nan 0.000 0.462 150 H N 0.376 119.511 119.070 0.109 0.000 2.472 150 H HA 0.373 4.929 4.556 -0.000 0.000 0.287 150 H C -0.287 175.097 175.328 0.094 0.000 1.112 150 H CA -0.176 55.922 56.048 0.083 0.000 1.021 150 H CB 0.363 30.157 29.762 0.053 0.000 1.635 150 H HN 0.024 nan 8.280 nan 0.000 0.559 151 R N 1.065 121.699 120.500 0.223 0.000 2.522 151 R HA 0.175 4.515 4.340 0.000 0.000 0.273 151 R C -1.336 175.134 176.300 0.284 0.000 1.133 151 R CA -0.542 55.687 56.100 0.215 0.000 0.969 151 R CB 1.460 31.869 30.300 0.181 0.000 1.235 151 R HN 0.188 nan 8.270 nan 0.000 0.433 152 N N 5.143 123.994 118.700 0.252 0.000 2.447 152 N HA 0.081 4.821 4.740 0.000 0.000 0.263 152 N C -0.769 175.038 175.510 0.495 0.000 1.226 152 N CA 0.297 53.533 53.050 0.309 0.000 0.906 152 N CB 0.546 39.203 38.487 0.284 0.000 1.060 152 N HN 0.416 nan 8.380 nan 0.000 0.468 153 W N 2.890 124.337 121.300 0.246 0.000 2.962 153 W HA 0.554 5.214 4.660 0.000 0.000 0.341 153 W C -2.028 174.330 176.519 -0.269 0.000 1.155 153 W CA -0.981 56.362 57.345 -0.003 0.000 1.165 153 W CB 0.570 29.982 29.460 -0.080 0.000 1.435 153 W HN 0.361 nan 8.180 nan 0.000 0.546 154 Y N 2.522 122.471 120.300 -0.586 0.000 2.441 154 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 154 Y C -1.459 174.223 175.900 -0.363 0.000 1.061 154 Y CA -1.305 56.269 58.100 -0.877 0.000 1.032 154 Y CB 1.972 39.147 38.460 -2.142 0.000 1.266 154 Y HN 0.502 nan 8.280 nan 0.000 0.441 155 I N 5.250 125.526 120.570 -0.491 0.000 2.377 155 I HA 0.479 4.649 4.170 0.000 0.000 0.293 155 I C -1.391 174.531 176.117 -0.326 0.000 0.987 155 I CA -0.484 60.670 61.300 -0.242 0.000 1.185 155 I CB 1.178 39.137 38.000 -0.068 0.000 1.341 155 I HN 0.718 nan 8.210 nan 0.000 0.455 156 Q N 6.415 126.204 119.800 -0.019 0.000 2.290 156 Q HA 0.610 4.950 4.340 0.000 0.000 0.269 156 Q C -1.234 174.866 176.000 0.166 0.000 1.016 156 Q CA -0.546 55.340 55.803 0.139 0.000 0.754 156 Q CB 1.927 30.911 28.738 0.410 0.000 1.247 156 Q HN 0.758 nan 8.270 nan 0.000 0.451 157 A N 3.191 126.047 122.820 0.061 0.000 2.477 157 A HA 0.609 4.929 4.320 0.000 0.000 0.246 157 A C -0.000 177.572 177.584 -0.019 0.000 1.078 157 A CA 0.620 52.672 52.037 0.025 0.000 0.770 157 A CB 0.017 19.017 19.000 0.000 0.000 1.011 157 A HN 0.864 nan 8.150 nan 0.000 0.494 158 T N -1.540 112.971 114.554 -0.072 0.000 2.864 158 T HA 0.534 4.884 4.350 0.000 0.000 0.299 158 T C -0.874 173.737 174.700 -0.147 0.000 1.166 158 T CA -0.631 61.360 62.100 -0.183 0.000 1.007 158 T CB 1.272 69.882 68.868 -0.429 0.000 1.219 158 T HN 1.412 nan 8.240 nan 0.000 0.506 159 C N 1.973 121.172 119.300 -0.168 0.000 2.383 159 C HA 0.811 5.271 4.460 0.000 0.000 0.330 159 C C 1.626 176.513 174.990 -0.171 0.000 1.168 159 C CA 0.115 59.053 59.018 -0.134 0.000 1.374 159 C CB -0.440 27.243 27.740 -0.095 0.000 2.014 159 C HN 1.188 nan 8.230 nan 0.000 0.439 160 A N 3.648 126.367 122.820 -0.168 0.000 2.014 160 A HA -0.036 4.284 4.320 0.000 0.000 0.218 160 A C 2.126 179.629 177.584 -0.134 0.000 1.163 160 A CA 2.299 54.227 52.037 -0.181 0.000 0.652 160 A CB -0.618 18.292 19.000 -0.149 0.000 0.808 160 A HN 1.166 nan 8.150 nan 0.000 0.449 161 T N -1.933 112.561 114.554 -0.100 0.000 2.812 161 T HA -0.124 4.226 4.350 0.000 0.000 0.264 161 T C 2.068 176.722 174.700 -0.077 0.000 1.042 161 T CA 1.825 63.882 62.100 -0.073 0.000 1.140 161 T CB -0.688 68.148 68.868 -0.053 0.000 0.870 161 T HN 0.647 nan 8.240 nan 0.000 0.445 162 S N 0.684 116.332 115.700 -0.086 0.000 2.446 162 S HA 0.395 4.865 4.470 0.000 0.000 0.225 162 S C 2.108 176.638 174.600 -0.117 0.000 1.016 162 S CA 0.746 58.897 58.200 -0.083 0.000 0.943 162 S CB -0.674 62.485 63.200 -0.070 0.000 0.786 162 S HN 1.343 nan 8.310 nan 0.000 0.508 163 G N 0.935 109.637 108.800 -0.164 0.000 2.175 163 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 163 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 163 G C -0.469 174.276 174.900 -0.259 0.000 0.982 163 G CA 0.013 44.966 45.100 -0.244 0.000 0.641 163 G HN 0.548 nan 8.290 nan 0.000 0.527 164 D N 0.515 120.807 120.400 -0.179 0.000 2.493 164 D HA 0.427 5.067 4.640 0.000 0.000 0.240 164 D C 1.506 177.701 176.300 -0.176 0.000 1.142 164 D CA 2.012 55.929 54.000 -0.138 0.000 0.872 164 D CB 0.515 41.261 40.800 -0.090 0.000 1.173 164 D HN 1.296 nan 8.370 nan 0.000 0.467 165 G N 1.690 110.415 108.800 -0.125 0.000 2.284 165 G HA2 -0.334 3.626 3.960 0.000 0.000 0.247 165 G HA3 -0.334 3.626 3.960 0.000 0.000 0.247 165 G C 1.272 176.081 174.900 -0.153 0.000 1.012 165 G CA 0.403 45.446 45.100 -0.096 0.000 0.618 165 G HN 0.487 nan 8.290 nan 0.000 0.521 166 L N -0.719 120.304 121.223 -0.333 0.000 2.056 166 L HA 0.000 4.340 4.340 0.000 0.000 0.207 166 L C 2.592 179.371 176.870 -0.151 0.000 1.078 166 L CA 1.772 56.365 54.840 -0.413 0.000 0.749 166 L CB -0.612 41.124 42.059 -0.538 0.000 0.901 166 L HN 0.438 nan 8.230 nan 0.000 0.433 167 Y N 0.063 120.273 120.300 -0.150 0.000 2.242 167 Y HA -0.261 4.289 4.550 0.000 0.000 0.291 167 Y C 2.750 178.603 175.900 -0.078 0.000 1.137 167 Y CA 0.867 58.839 58.100 -0.213 0.000 1.181 167 Y CB 0.025 38.453 38.460 -0.053 0.000 0.989 167 Y HN 0.248 nan 8.280 nan 0.000 0.527 168 E N 0.251 120.566 120.200 0.192 0.000 2.150 168 E HA -0.141 4.210 4.350 0.000 0.000 0.193 168 E C 2.424 179.157 176.600 0.222 0.000 0.985 168 E CA 0.968 57.489 56.400 0.201 0.000 0.814 168 E CB -0.324 29.495 29.700 0.198 0.000 0.752 168 E HN 0.456 nan 8.360 nan 0.000 0.466 169 G N 1.154 110.126 108.800 0.286 0.000 2.446 169 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 169 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 169 G C 1.520 176.527 174.900 0.178 0.000 1.168 169 G CA 0.869 46.179 45.100 0.351 0.000 0.771 169 G HN 0.229 nan 8.290 nan 0.000 0.551 170 L N 0.372 121.602 121.223 0.011 0.000 2.141 170 L HA -0.031 4.309 4.340 0.000 0.000 0.209 170 L C 2.491 179.414 176.870 0.089 0.000 1.094 170 L CA 0.861 55.577 54.840 -0.208 0.000 0.763 170 L CB -0.433 41.199 42.059 -0.713 0.000 0.908 170 L HN 0.089 nan 8.230 nan 0.000 0.437 171 D N -0.348 120.167 120.400 0.191 0.000 2.106 171 D HA -0.258 4.382 4.640 0.000 0.000 0.191 171 D C 1.693 178.076 176.300 0.137 0.000 0.997 171 D CA 1.371 55.520 54.000 0.247 0.000 0.834 171 D CB -0.289 40.636 40.800 0.208 0.000 0.956 171 D HN 0.406 nan 8.370 nan 0.000 0.448 172 W N 1.544 122.783 121.300 -0.102 0.000 2.354 172 W HA -0.125 4.535 4.660 -0.000 0.000 0.315 172 W C 2.222 178.685 176.519 -0.094 0.000 1.206 172 W CA 1.189 58.389 57.345 -0.241 0.000 1.290 172 W CB -0.561 28.558 29.460 -0.569 0.000 1.152 172 W HN -0.083 nan 8.180 nan 0.000 0.489 173 L N 0.206 121.453 121.223 0.039 0.000 2.042 173 L HA -0.310 4.030 4.340 0.000 0.000 0.210 173 L C 2.617 179.490 176.870 0.006 0.000 1.076 173 L CA 1.782 56.597 54.840 -0.042 0.000 0.749 173 L CB -1.181 40.975 42.059 0.161 0.000 0.893 173 L HN -0.083 nan 8.230 nan 0.000 0.432 174 S N -0.022 115.780 115.700 0.169 0.000 2.359 174 S HA -0.220 4.250 4.470 0.000 0.000 0.224 174 S C 1.634 176.206 174.600 -0.047 0.000 1.035 174 S CA 1.919 60.211 58.200 0.153 0.000 1.018 174 S CB -0.620 62.721 63.200 0.235 0.000 0.876 174 S HN 0.510 nan 8.310 nan 0.000 0.448 175 N N 0.634 119.252 118.700 -0.136 0.000 2.104 175 N HA -0.137 4.603 4.740 0.000 0.000 0.190 175 N C 1.904 177.245 175.510 -0.281 0.000 1.024 175 N CA 1.048 53.975 53.050 -0.204 0.000 0.853 175 N CB -0.101 38.244 38.487 -0.237 0.000 1.008 175 N HN 0.286 nan 8.380 nan 0.000 0.424 176 Q N 0.733 120.260 119.800 -0.455 0.000 2.079 176 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 176 Q C 2.198 178.057 176.000 -0.235 0.000 0.974 176 Q CA 0.778 56.316 55.803 -0.442 0.000 0.840 176 Q CB -0.611 27.701 28.738 -0.710 0.000 0.898 176 Q HN 0.347 nan 8.270 nan 0.000 0.430 177 L N 1.087 122.207 121.223 -0.173 0.000 1.994 177 L HA -0.177 4.163 4.340 0.000 0.000 0.208 177 L C 2.569 179.379 176.870 -0.099 0.000 1.071 177 L CA 2.015 56.790 54.840 -0.108 0.000 0.745 177 L CB -0.472 41.534 42.059 -0.088 0.000 0.892 177 L HN 0.128 nan 8.230 nan 0.000 0.431 178 R N -0.737 119.703 120.500 -0.100 0.000 2.096 178 R HA -0.154 4.186 4.340 0.000 0.000 0.235 178 R C 1.778 178.031 176.300 -0.079 0.000 1.127 178 R CA 1.745 57.795 56.100 -0.082 0.000 0.968 178 R CB -0.265 29.990 30.300 -0.075 0.000 0.861 178 R HN 0.436 nan 8.270 nan 0.000 0.440 179 N N 0.580 119.222 118.700 -0.097 0.000 2.457 179 N HA -0.065 4.675 4.740 0.000 0.000 0.180 179 N C 0.171 175.639 175.510 -0.070 0.000 1.050 179 N CA 0.562 53.563 53.050 -0.083 0.000 0.906 179 N CB 0.058 38.485 38.487 -0.099 0.000 0.968 179 N HN 0.409 nan 8.380 nan 0.000 0.445 180 Q N 0.000 119.755 119.800 -0.075 0.000 2.315 180 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 180 Q CA 0.000 55.769 55.803 -0.056 0.000 1.022 180 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481