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 3lza_1_D DATA FIRST_RESID 21 DATA SEQUENCE DRPIEQQLAL GYIKALTEHD YQTLSKYYNR DSVFYDKTAD TKYIGTRSII DATA SEQUENCE AFLQRSHEGV LEFDFNIEHX FNTGPLVVXI GNYHLRGPGE QFGKPGKIID DATA SEQUENCE IAIPGVTTLK FDPNTQRLTE QVDLXDYQTX SDQLQSQ 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.299 176.300 -0.001 0.000 2.045 21 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 21 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 22 R N 1.213 121.711 120.500 -0.005 0.000 2.528 22 R HA 0.571 4.911 4.340 -0.001 0.000 0.271 22 R C -2.283 174.013 176.300 -0.006 0.000 1.056 22 R CA -1.465 54.634 56.100 -0.003 0.000 1.117 22 R CB 0.434 30.729 30.300 -0.008 0.000 1.085 22 R HN -0.055 nan 8.270 nan 0.000 0.530 23 P HA -0.019 nan 4.420 nan 0.000 0.272 23 P C 0.620 177.907 177.300 -0.021 0.000 1.230 23 P CA -0.210 62.887 63.100 -0.005 0.000 0.788 23 P CB 0.526 32.231 31.700 0.008 0.000 0.949 24 I N 1.489 122.043 120.570 -0.027 0.000 2.248 24 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 24 I C 1.763 177.823 176.117 -0.095 0.000 1.107 24 I CA 1.926 63.194 61.300 -0.053 0.000 1.373 24 I CB -0.742 37.231 38.000 -0.045 0.000 1.055 24 I HN 0.308 nan 8.210 nan 0.000 0.418 25 E N 0.004 120.162 120.200 -0.070 0.000 2.110 25 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 25 E C 2.199 178.743 176.600 -0.094 0.000 0.988 25 E CA 1.406 57.752 56.400 -0.090 0.000 0.804 25 E CB -0.305 29.409 29.700 0.023 0.000 0.745 25 E HN 0.629 nan 8.360 nan 0.000 0.458 26 Q N 0.241 120.014 119.800 -0.045 0.000 2.123 26 Q HA -0.145 4.194 4.340 -0.001 0.000 0.199 26 Q C 2.210 178.177 176.000 -0.055 0.000 0.966 26 Q CA 1.048 56.830 55.803 -0.034 0.000 0.845 26 Q CB -0.080 28.644 28.738 -0.022 0.000 0.907 26 Q HN 0.369 nan 8.270 nan 0.000 0.439 27 Q N 0.578 120.338 119.800 -0.066 0.000 2.096 27 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 27 Q C 2.134 178.081 176.000 -0.088 0.000 0.982 27 Q CA 1.192 56.959 55.803 -0.061 0.000 0.850 27 Q CB -0.110 28.597 28.738 -0.051 0.000 0.901 27 Q HN 0.357 nan 8.270 nan 0.000 0.422 28 L N -0.097 121.003 121.223 -0.205 0.000 2.046 28 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 28 L C 2.491 179.195 176.870 -0.275 0.000 1.077 28 L CA 0.951 55.580 54.840 -0.352 0.000 0.747 28 L CB -0.646 40.825 42.059 -0.980 0.000 0.896 28 L HN 0.252 nan 8.230 nan 0.000 0.432 29 A N 0.209 122.937 122.820 -0.155 0.000 1.902 29 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 29 A C 2.246 179.896 177.584 0.110 0.000 1.181 29 A CA 1.506 53.630 52.037 0.145 0.000 0.623 29 A CB -0.696 18.400 19.000 0.161 0.000 0.818 29 A HN 0.363 nan 8.150 nan 0.000 0.443 30 L N -0.784 120.460 121.223 0.035 0.000 2.056 30 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 30 L C 2.856 179.743 176.870 0.030 0.000 1.078 30 L CA 0.986 55.839 54.840 0.023 0.000 0.749 30 L CB -0.860 41.192 42.059 -0.011 0.000 0.901 30 L HN 0.489 nan 8.230 nan 0.000 0.433 31 G N -0.803 108.024 108.800 0.044 0.000 2.446 31 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.217 31 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.217 31 G C 1.506 176.419 174.900 0.023 0.000 1.168 31 G CA 0.967 46.127 45.100 0.101 0.000 0.771 31 G HN 0.352 nan 8.290 nan 0.000 0.551 32 Y N 1.012 121.101 120.300 -0.351 0.000 2.145 32 Y HA -0.132 4.417 4.550 -0.001 0.000 0.286 32 Y C 2.652 178.443 175.900 -0.181 0.000 1.145 32 Y CA 1.354 59.104 58.100 -0.583 0.000 1.148 32 Y CB -0.035 38.077 38.460 -0.581 0.000 0.981 32 Y HN 0.097 nan 8.280 nan 0.000 0.507 33 I N 0.780 121.413 120.570 0.106 0.000 2.226 33 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 33 I C 2.371 178.456 176.117 -0.052 0.000 1.100 33 I CA 1.616 62.966 61.300 0.083 0.000 1.374 33 I CB -1.274 36.838 38.000 0.187 0.000 1.057 33 I HN 0.288 nan 8.210 nan 0.000 0.413 34 K N 1.193 121.562 120.400 -0.051 0.000 2.020 34 K HA -0.205 4.114 4.320 -0.001 0.000 0.212 34 K C 2.206 178.738 176.600 -0.112 0.000 1.050 34 K CA 2.005 58.246 56.287 -0.075 0.000 0.929 34 K CB -0.077 32.400 32.500 -0.038 0.000 0.714 34 K HN 0.250 nan 8.250 nan 0.000 0.443 35 A N 1.028 123.780 122.820 -0.113 0.000 1.898 35 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 35 A C 2.073 179.540 177.584 -0.195 0.000 1.181 35 A CA 1.461 53.420 52.037 -0.130 0.000 0.620 35 A CB -0.636 18.321 19.000 -0.070 0.000 0.819 35 A HN 0.433 nan 8.150 nan 0.000 0.442 36 L N 0.505 121.589 121.223 -0.232 0.000 2.017 36 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 36 L C 2.576 179.413 176.870 -0.056 0.000 1.073 36 L CA 3.059 57.823 54.840 -0.127 0.000 0.745 36 L CB -0.921 41.057 42.059 -0.134 0.000 0.894 36 L HN 0.513 nan 8.230 nan 0.000 0.432 37 T N -4.271 110.172 114.554 -0.186 0.000 3.023 37 T HA -0.049 4.300 4.350 -0.001 0.000 0.266 37 T C 1.554 175.992 174.700 -0.437 0.000 1.093 37 T CA 1.029 62.917 62.100 -0.353 0.000 1.129 37 T CB -0.466 68.104 68.868 -0.496 0.000 0.899 37 T HN 0.499 nan 8.240 nan 0.000 0.491 38 E N 0.646 120.635 120.200 -0.352 0.000 2.502 38 E HA -0.009 4.341 4.350 -0.001 0.000 0.194 38 E C -0.269 176.115 176.600 -0.360 0.000 1.062 38 E CA -0.027 56.186 56.400 -0.312 0.000 0.867 38 E CB -0.141 29.459 29.700 -0.167 0.000 0.888 38 E HN 0.620 nan 8.360 nan 0.000 0.510 39 H N 0.137 119.095 119.070 -0.187 0.000 2.713 39 H HA -0.171 4.384 4.556 -0.001 0.000 0.311 39 H C -0.396 174.451 175.328 -0.801 0.000 1.175 39 H CA 0.954 56.674 56.048 -0.547 0.000 1.143 39 H CB -1.957 27.607 29.762 -0.330 0.000 1.434 39 H HN 0.205 nan 8.280 nan 0.000 0.418 40 D N 0.168 120.303 120.400 -0.441 0.000 2.522 40 D HA 0.102 4.741 4.640 -0.001 0.000 0.218 40 D C 0.858 177.027 176.300 -0.218 0.000 1.149 40 D CA -0.454 53.384 54.000 -0.271 0.000 0.981 40 D CB -0.294 40.428 40.800 -0.130 0.000 1.041 40 D HN 0.185 nan 8.370 nan 0.000 0.518 41 Y N 1.242 121.582 120.300 0.067 0.000 2.352 41 Y HA -0.126 4.423 4.550 -0.001 0.000 0.292 41 Y C 2.424 178.361 175.900 0.062 0.000 1.136 41 Y CA 0.790 58.931 58.100 0.069 0.000 1.227 41 Y CB -0.420 38.080 38.460 0.066 0.000 0.991 41 Y HN 0.426 nan 8.280 nan 0.000 0.545 42 Q N -0.062 119.828 119.800 0.152 0.000 2.050 42 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 42 Q C 1.874 177.917 176.000 0.072 0.000 0.980 42 Q CA 2.421 58.284 55.803 0.100 0.000 0.840 42 Q CB -0.147 28.631 28.738 0.065 0.000 0.898 42 Q HN 0.398 nan 8.270 nan 0.000 0.424 43 T N 1.257 115.841 114.554 0.051 0.000 2.777 43 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 43 T C 1.680 176.445 174.700 0.107 0.000 1.040 43 T CA 1.139 63.270 62.100 0.052 0.000 1.141 43 T CB -0.234 68.660 68.868 0.042 0.000 0.868 43 T HN 0.221 nan 8.240 nan 0.000 0.444 44 L N 1.929 123.210 121.223 0.097 0.000 2.093 44 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 44 L C 2.577 179.462 176.870 0.025 0.000 1.085 44 L CA 1.853 56.735 54.840 0.070 0.000 0.755 44 L CB -0.790 41.261 42.059 -0.013 0.000 0.904 44 L HN 0.322 nan 8.230 nan 0.000 0.435 45 S N -1.529 114.237 115.700 0.111 0.000 2.442 45 S HA -0.160 4.309 4.470 -0.001 0.000 0.236 45 S C 1.897 176.552 174.600 0.092 0.000 1.007 45 S CA 0.585 58.886 58.200 0.168 0.000 0.965 45 S CB -0.573 62.759 63.200 0.219 0.000 0.773 45 S HN 0.381 nan 8.310 nan 0.000 0.504 46 K N 0.709 121.118 120.400 0.015 0.000 2.280 46 K HA -0.030 4.289 4.320 -0.001 0.000 0.202 46 K C 1.214 177.735 176.600 -0.132 0.000 1.047 46 K CA 1.076 57.313 56.287 -0.085 0.000 0.942 46 K CB -0.569 31.807 32.500 -0.206 0.000 0.739 46 K HN 0.641 nan 8.250 nan 0.000 0.457 47 Y N -0.800 119.476 120.300 -0.039 0.000 2.544 47 Y HA -0.040 4.509 4.550 -0.001 0.000 0.286 47 Y C 0.397 176.346 175.900 0.081 0.000 1.141 47 Y CA 0.131 58.246 58.100 0.025 0.000 1.299 47 Y CB 0.056 38.575 38.460 0.099 0.000 1.030 47 Y HN -0.097 nan 8.280 nan 0.000 0.543 48 Y N 0.917 121.401 120.300 0.306 0.000 2.457 48 Y HA 0.349 4.898 4.550 -0.001 0.000 0.333 48 Y C 0.220 176.208 175.900 0.147 0.000 1.119 48 Y CA -2.232 56.004 58.100 0.226 0.000 1.143 48 Y CB 0.824 39.410 38.460 0.211 0.000 1.230 48 Y HN 0.034 nan 8.280 nan 0.000 0.469 49 N N -0.417 118.465 118.700 0.303 0.000 3.229 49 N HA 0.341 5.081 4.740 -0.001 0.000 0.315 49 N C 0.642 176.230 175.510 0.131 0.000 1.520 49 N CA -1.022 52.137 53.050 0.181 0.000 0.769 49 N CB 0.649 39.219 38.487 0.138 0.000 1.766 49 N HN 0.473 nan 8.380 nan 0.000 0.618 50 R N -0.926 119.627 120.500 0.088 0.000 2.117 50 R HA -0.121 4.219 4.340 -0.001 0.000 0.243 50 R C -0.408 175.921 176.300 0.048 0.000 1.143 50 R CA 2.010 58.145 56.100 0.058 0.000 0.968 50 R CB -0.317 30.010 30.300 0.045 0.000 0.863 50 R HN 0.608 nan 8.270 nan 0.000 0.444 51 D N -0.278 120.156 120.400 0.058 0.000 2.369 51 D HA 0.076 4.715 4.640 -0.001 0.000 0.211 51 D C -0.062 176.270 176.300 0.052 0.000 1.077 51 D CA 0.136 54.162 54.000 0.043 0.000 0.842 51 D CB 0.536 41.359 40.800 0.037 0.000 0.947 51 D HN 0.010 nan 8.370 nan 0.000 0.509 52 S N 0.444 116.194 115.700 0.084 0.000 2.560 52 S HA 0.196 4.666 4.470 -0.001 0.000 0.284 52 S C 0.283 174.921 174.600 0.064 0.000 1.327 52 S CA -0.225 58.040 58.200 0.109 0.000 1.055 52 S CB 1.593 64.929 63.200 0.227 0.000 0.868 52 S HN -0.086 nan 8.310 nan 0.000 0.506 53 V N 3.936 123.898 119.914 0.079 0.000 2.540 53 V HA 0.472 4.592 4.120 -0.001 0.000 0.302 53 V C -0.758 175.437 176.094 0.168 0.000 1.035 53 V CA -0.707 61.640 62.300 0.078 0.000 0.873 53 V CB 1.322 33.156 31.823 0.018 0.000 0.992 53 V HN 0.802 nan 8.190 nan 0.000 0.428 54 F N 6.222 126.209 119.950 0.062 0.000 2.402 54 F HA 0.661 5.187 4.527 -0.001 0.000 0.355 54 F C -1.306 174.578 175.800 0.140 0.000 1.123 54 F CA -0.620 57.455 58.000 0.125 0.000 1.021 54 F CB 1.118 40.219 39.000 0.169 0.000 1.160 54 F HN 0.533 nan 8.300 nan 0.000 0.451 55 Y N 6.773 126.676 120.300 -0.661 0.000 2.327 55 Y HA 0.316 4.865 4.550 -0.001 0.000 0.325 55 Y C -1.289 174.235 175.900 -0.626 0.000 0.999 55 Y CA -1.771 56.026 58.100 -0.506 0.000 1.195 55 Y CB 0.831 39.130 38.460 -0.269 0.000 1.132 55 Y HN 0.579 nan 8.280 nan 0.000 0.455 56 D N 5.911 125.960 120.400 -0.586 0.000 2.456 56 D HA 0.138 4.777 4.640 -0.001 0.000 0.219 56 D C 0.826 176.782 176.300 -0.574 0.000 1.126 56 D CA 0.013 53.716 54.000 -0.495 0.000 0.890 56 D CB 1.096 41.811 40.800 -0.141 0.000 1.025 56 D HN 0.800 nan 8.370 nan 0.000 0.511 57 K N 1.556 121.422 120.400 -0.890 0.000 2.097 57 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 57 K C 1.613 178.048 176.600 -0.275 0.000 1.049 57 K CA 1.619 57.404 56.287 -0.836 0.000 0.933 57 K CB 0.200 32.278 32.500 -0.704 0.000 0.717 57 K HN 0.419 nan 8.250 nan 0.000 0.442 58 T N -1.728 112.738 114.554 -0.148 0.000 2.962 58 T HA -0.001 4.348 4.350 -0.001 0.000 0.270 58 T C 1.678 176.460 174.700 0.136 0.000 1.088 58 T CA 0.915 63.041 62.100 0.044 0.000 1.127 58 T CB 0.007 68.928 68.868 0.088 0.000 0.883 58 T HN 0.221 nan 8.240 nan 0.000 0.493 59 A N 0.939 123.808 122.820 0.081 0.000 2.390 59 A HA 0.305 4.624 4.320 -0.001 0.000 0.232 59 A C 0.535 178.099 177.584 -0.034 0.000 1.233 59 A CA 0.030 52.066 52.037 -0.003 0.000 0.907 59 A CB 0.037 19.034 19.000 -0.005 0.000 0.967 59 A HN 0.333 nan 8.150 nan 0.000 0.512 60 D N 1.126 121.516 120.400 -0.016 0.000 2.708 60 D HA -0.125 4.515 4.640 -0.001 0.000 0.236 60 D C 0.161 176.452 176.300 -0.013 0.000 1.146 60 D CA 1.684 55.699 54.000 0.024 0.000 0.662 60 D CB -1.874 38.926 40.800 0.000 0.000 1.059 60 D HN 0.703 nan 8.370 nan 0.000 0.428 61 T N -2.413 112.123 114.554 -0.030 0.000 2.887 61 T HA 0.683 5.033 4.350 -0.001 0.000 0.288 61 T C -0.364 174.240 174.700 -0.159 0.000 1.021 61 T CA -0.926 61.072 62.100 -0.169 0.000 1.000 61 T CB 3.581 72.324 68.868 -0.209 0.000 1.034 61 T HN 0.207 nan 8.240 nan 0.000 0.467 62 K N 1.705 121.862 120.400 -0.405 0.000 2.535 62 K HA 0.497 4.817 4.320 -0.001 0.000 0.251 62 K C -2.101 174.163 176.600 -0.560 0.000 0.942 62 K CA -0.792 55.308 56.287 -0.312 0.000 0.798 62 K CB 1.763 34.107 32.500 -0.260 0.000 1.267 62 K HN 0.718 nan 8.250 nan 0.000 0.434 63 Y N 3.472 123.763 120.300 -0.014 0.000 2.409 63 Y HA 0.515 5.064 4.550 -0.001 0.000 0.343 63 Y C -0.150 175.735 175.900 -0.025 0.000 0.973 63 Y CA -0.764 57.307 58.100 -0.049 0.000 1.064 63 Y CB 1.702 40.103 38.460 -0.098 0.000 1.207 63 Y HN 0.323 nan 8.280 nan 0.000 0.452 64 I N 2.697 123.323 120.570 0.093 0.000 2.465 64 I HA 0.718 4.888 4.170 -0.001 0.000 0.291 64 I C 0.140 176.267 176.117 0.016 0.000 1.014 64 I CA -0.770 60.549 61.300 0.033 0.000 1.093 64 I CB 1.826 39.824 38.000 -0.003 0.000 1.267 64 I HN 0.780 nan 8.210 nan 0.000 0.431 65 G N 3.366 112.161 108.800 -0.009 0.000 2.785 65 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.686 65 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.686 65 G C 0.298 175.156 174.900 -0.070 0.000 1.155 65 G CA -0.322 44.772 45.100 -0.011 0.000 0.760 65 G HN 0.661 nan 8.290 nan 0.000 0.624 66 T N 1.498 116.044 114.554 -0.014 0.000 2.594 66 T HA -0.341 4.009 4.350 -0.001 0.000 0.266 66 T C 2.460 177.149 174.700 -0.018 0.000 1.070 66 T CA 2.348 64.460 62.100 0.021 0.000 1.166 66 T CB -0.227 68.733 68.868 0.153 0.000 0.862 66 T HN 0.832 nan 8.240 nan 0.000 0.436 67 R N 0.373 120.872 120.500 -0.002 0.000 2.080 67 R HA -0.116 4.223 4.340 -0.001 0.000 0.236 67 R C 2.821 179.090 176.300 -0.051 0.000 1.137 67 R CA 1.958 58.049 56.100 -0.016 0.000 0.943 67 R CB -0.613 29.684 30.300 -0.005 0.000 0.846 67 R HN 0.308 nan 8.270 nan 0.000 0.431 68 S N -0.258 115.417 115.700 -0.041 0.000 2.383 68 S HA -0.020 4.449 4.470 -0.001 0.000 0.227 68 S C 1.864 176.392 174.600 -0.121 0.000 1.026 68 S CA 1.118 59.297 58.200 -0.036 0.000 0.981 68 S CB -0.117 63.118 63.200 0.058 0.000 0.818 68 S HN 0.346 nan 8.310 nan 0.000 0.472 69 I N 1.165 121.647 120.570 -0.146 0.000 2.233 69 I HA -0.116 4.053 4.170 -0.001 0.000 0.243 69 I C 2.010 178.010 176.117 -0.195 0.000 1.093 69 I CA 0.761 61.933 61.300 -0.213 0.000 1.380 69 I CB -0.266 37.456 38.000 -0.462 0.000 1.067 69 I HN 0.292 nan 8.210 nan 0.000 0.413 70 I N 1.234 121.709 120.570 -0.157 0.000 2.226 70 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 70 I C 2.900 178.832 176.117 -0.308 0.000 1.100 70 I CA 1.599 62.797 61.300 -0.171 0.000 1.374 70 I CB -1.437 36.525 38.000 -0.064 0.000 1.057 70 I HN 0.178 nan 8.210 nan 0.000 0.413 71 A N 1.092 123.774 122.820 -0.230 0.000 1.892 71 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 71 A C 2.299 179.705 177.584 -0.296 0.000 1.188 71 A CA 1.919 53.816 52.037 -0.233 0.000 0.631 71 A CB -1.185 17.723 19.000 -0.154 0.000 0.822 71 A HN 0.435 nan 8.150 nan 0.000 0.447 72 F N 0.609 120.253 119.950 -0.510 0.000 2.102 72 F HA -0.120 4.407 4.527 -0.001 0.000 0.298 72 F C 1.837 177.310 175.800 -0.545 0.000 1.105 72 F CA 1.712 59.325 58.000 -0.646 0.000 1.239 72 F CB -0.444 37.840 39.000 -1.192 0.000 0.991 72 F HN 0.138 nan 8.300 nan 0.000 0.474 73 L N 0.132 120.832 121.223 -0.872 0.000 2.046 73 L HA -0.244 4.096 4.340 -0.001 0.000 0.208 73 L C 2.638 179.103 176.870 -0.675 0.000 1.077 73 L CA 1.685 55.997 54.840 -0.881 0.000 0.747 73 L CB -0.961 40.891 42.059 -0.345 0.000 0.896 73 L HN 0.247 nan 8.230 nan 0.000 0.432 74 Q N -0.382 119.035 119.800 -0.639 0.000 2.061 74 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 74 Q C 2.403 178.187 176.000 -0.360 0.000 0.984 74 Q CA 1.553 57.051 55.803 -0.509 0.000 0.846 74 Q CB -0.125 28.307 28.738 -0.511 0.000 0.902 74 Q HN 0.434 nan 8.270 nan 0.000 0.421 75 R N 0.028 120.298 120.500 -0.382 0.000 2.070 75 R HA -0.102 4.238 4.340 -0.001 0.000 0.233 75 R C 2.575 178.664 176.300 -0.352 0.000 1.137 75 R CA 1.621 57.540 56.100 -0.301 0.000 0.945 75 R CB -0.356 29.793 30.300 -0.252 0.000 0.845 75 R HN 0.133 nan 8.270 nan 0.000 0.430 76 S N 0.049 115.409 115.700 -0.566 0.000 2.365 76 S HA -0.170 4.300 4.470 -0.001 0.000 0.225 76 S C 1.369 175.702 174.600 -0.445 0.000 1.039 76 S CA 1.412 59.220 58.200 -0.653 0.000 1.033 76 S CB -0.309 62.166 63.200 -1.208 0.000 0.887 76 S HN 0.539 nan 8.310 nan 0.000 0.447 77 H N -0.004 118.852 119.070 -0.357 0.000 2.520 77 H HA 0.296 4.852 4.556 -0.001 0.000 0.284 77 H C 0.147 175.295 175.328 -0.300 0.000 1.037 77 H CA -0.510 55.340 56.048 -0.330 0.000 1.168 77 H CB 0.227 29.788 29.762 -0.336 0.000 1.497 77 H HN 0.178 nan 8.280 nan 0.000 0.547 78 E N 0.786 120.906 120.200 -0.134 0.000 2.480 78 E HA 0.011 4.360 4.350 -0.001 0.000 0.258 78 E C 1.269 177.816 176.600 -0.089 0.000 0.984 78 E CA 0.871 57.204 56.400 -0.112 0.000 0.930 78 E CB 0.010 29.645 29.700 -0.108 0.000 0.936 78 E HN 0.532 nan 8.360 nan 0.000 0.466 79 G N 3.011 111.761 108.800 -0.084 0.000 2.168 79 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.263 79 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.263 79 G C 0.287 175.155 174.900 -0.053 0.000 0.977 79 G CA 0.211 45.279 45.100 -0.054 0.000 0.659 79 G HN 0.586 nan 8.290 nan 0.000 0.533 80 V N 0.917 120.770 119.914 -0.102 0.000 2.763 80 V HA 0.224 4.343 4.120 -0.001 0.000 0.306 80 V C 1.901 177.988 176.094 -0.011 0.000 1.059 80 V CA 0.856 63.114 62.300 -0.070 0.000 1.138 80 V CB 1.398 33.131 31.823 -0.150 0.000 0.940 80 V HN 0.292 nan 8.190 nan 0.000 0.489 81 L N 2.811 124.049 121.223 0.025 0.000 2.316 81 L HA 0.313 4.653 4.340 -0.001 0.000 0.207 81 L C 0.610 177.536 176.870 0.094 0.000 1.070 81 L CA 0.704 55.575 54.840 0.052 0.000 0.820 81 L CB 0.145 42.227 42.059 0.038 0.000 0.992 81 L HN 0.673 nan 8.230 nan 0.000 0.466 82 E N -0.570 119.685 120.200 0.092 0.000 2.331 82 E HA 0.475 4.825 4.350 -0.001 0.000 0.275 82 E C -1.692 174.992 176.600 0.140 0.000 0.895 82 E CA -0.567 55.909 56.400 0.127 0.000 0.753 82 E CB 3.019 32.821 29.700 0.169 0.000 1.216 82 E HN -0.192 nan 8.360 nan 0.000 0.434 83 F N 2.017 121.951 119.950 -0.027 0.000 2.604 83 F HA 0.479 5.006 4.527 -0.001 0.000 0.316 83 F C -1.793 174.006 175.800 -0.002 0.000 1.136 83 F CA -0.736 57.227 58.000 -0.062 0.000 0.989 83 F CB 1.778 40.710 39.000 -0.114 0.000 1.258 83 F HN 0.447 nan 8.300 nan 0.000 0.451 84 D N 3.453 123.739 120.400 -0.191 0.000 2.622 84 D HA 0.347 4.986 4.640 -0.001 0.000 0.255 84 D C -2.123 174.026 176.300 -0.253 0.000 1.246 84 D CA -0.117 53.732 54.000 -0.252 0.000 0.795 84 D CB 2.280 43.061 40.800 -0.031 0.000 1.369 84 D HN 0.227 nan 8.370 nan 0.000 0.425 85 F N 2.041 121.702 119.950 -0.482 0.000 2.382 85 F HA 0.470 4.997 4.527 -0.001 0.000 0.361 85 F C -0.631 174.954 175.800 -0.358 0.000 1.109 85 F CA -1.062 56.569 58.000 -0.615 0.000 1.031 85 F CB 0.172 38.702 39.000 -0.783 0.000 1.234 85 F HN 0.130 nan 8.300 nan 0.000 0.445 86 N N 7.032 125.590 118.700 -0.238 0.000 2.439 86 N HA 0.342 5.081 4.740 -0.001 0.000 0.243 86 N C -0.573 174.640 175.510 -0.495 0.000 1.088 86 N CA -0.200 52.678 53.050 -0.286 0.000 0.940 86 N CB 0.912 39.322 38.487 -0.130 0.000 1.180 86 N HN 0.434 nan 8.380 nan 0.000 0.505 87 I N 2.016 122.220 120.570 -0.610 0.000 2.396 87 I HA 0.008 4.177 4.170 -0.001 0.000 0.289 87 I C 1.150 177.098 176.117 -0.282 0.000 1.056 87 I CA 0.020 60.941 61.300 -0.632 0.000 1.365 87 I CB 0.968 38.607 38.000 -0.603 0.000 1.407 87 I HN 0.598 nan 8.210 nan 0.000 0.509 88 E N 3.458 123.550 120.200 -0.180 0.000 2.102 88 E HA -0.019 4.330 4.350 -0.001 0.000 0.190 88 E C 0.023 176.664 176.600 0.068 0.000 0.971 88 E CA 0.669 57.042 56.400 -0.044 0.000 0.821 88 E CB 0.324 30.021 29.700 -0.006 0.000 0.777 88 E HN 0.569 nan 8.360 nan 0.000 0.460 92 N N -0.407 118.408 118.700 0.192 0.000 2.484 92 N HA 0.516 5.256 4.740 -0.001 0.000 0.269 92 N C -2.080 173.529 175.510 0.166 0.000 1.237 92 N CA -0.604 52.510 53.050 0.106 0.000 0.838 92 N CB 2.420 40.938 38.487 0.050 0.000 1.593 92 N HN 0.728 nan 8.380 nan 0.000 0.485 93 T N 0.949 115.581 114.554 0.130 0.000 2.809 93 T HA 0.580 4.929 4.350 -0.001 0.000 0.296 93 T C 0.997 175.742 174.700 0.075 0.000 1.015 93 T CA 0.443 62.604 62.100 0.101 0.000 0.954 93 T CB 0.712 69.642 68.868 0.103 0.000 0.950 93 T HN 0.913 nan 8.240 nan 0.000 0.450 94 G N 6.099 114.938 108.800 0.065 0.000 2.684 94 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.332 94 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.332 94 G C -1.322 173.622 174.900 0.073 0.000 1.306 94 G CA 0.415 45.551 45.100 0.060 0.000 1.002 94 G HN 0.576 nan 8.290 nan 0.000 0.545 95 P HA 0.152 nan 4.420 nan 0.000 0.230 95 P C 0.625 177.996 177.300 0.120 0.000 1.158 95 P CA 0.648 63.818 63.100 0.117 0.000 0.769 95 P CB 0.074 31.832 31.700 0.097 0.000 0.807 96 L N 0.811 122.078 121.223 0.073 0.000 2.265 96 L HA 0.299 4.639 4.340 -0.001 0.000 0.289 96 L C -0.644 176.234 176.870 0.013 0.000 1.033 96 L CA -0.641 54.220 54.840 0.034 0.000 0.814 96 L CB 1.302 43.372 42.059 0.020 0.000 1.203 96 L HN -0.351 nan 8.230 nan 0.000 0.423 97 V N 6.042 125.954 119.914 -0.004 0.000 2.435 97 V HA 0.595 4.714 4.120 -0.001 0.000 0.290 97 V C 0.161 176.143 176.094 -0.186 0.000 1.030 97 V CA -0.563 61.697 62.300 -0.068 0.000 0.881 97 V CB 1.561 33.412 31.823 0.047 0.000 0.983 97 V HN 0.589 nan 8.190 nan 0.000 0.445 101 G N 4.022 112.910 108.800 0.146 0.000 2.364 101 G HA2 0.451 4.410 3.960 -0.001 0.000 0.286 101 G HA3 0.451 4.410 3.960 -0.001 0.000 0.286 101 G C -2.197 172.837 174.900 0.223 0.000 1.241 101 G CA -0.707 44.412 45.100 0.033 0.000 0.887 101 G HN 0.527 nan 8.290 nan 0.000 0.484 102 N N -0.939 117.866 118.700 0.175 0.000 2.249 102 N HA 0.570 5.310 4.740 -0.001 0.000 0.296 102 N C -1.839 173.841 175.510 0.283 0.000 1.051 102 N CA -0.459 52.733 53.050 0.236 0.000 0.815 102 N CB 2.177 40.746 38.487 0.137 0.000 1.487 102 N HN 0.423 nan 8.380 nan 0.000 0.475 103 Y N 1.406 121.867 120.300 0.267 0.000 2.367 103 Y HA 0.188 4.737 4.550 -0.001 0.000 0.342 103 Y C 0.316 176.358 175.900 0.236 0.000 0.979 103 Y CA -0.384 57.851 58.100 0.225 0.000 1.161 103 Y CB 0.546 39.097 38.460 0.153 0.000 1.155 103 Y HN 0.463 nan 8.280 nan 0.000 0.503 104 H N 5.492 124.716 119.070 0.257 0.000 2.467 104 H HA 0.597 5.152 4.556 -0.001 0.000 0.326 104 H C -1.786 173.721 175.328 0.298 0.000 1.094 104 H CA -0.774 55.396 56.048 0.203 0.000 1.253 104 H CB 1.488 31.315 29.762 0.108 0.000 1.439 104 H HN 0.773 nan 8.280 nan 0.000 0.479 105 L N 5.639 126.673 121.223 -0.315 0.000 2.464 105 L HA 0.466 4.806 4.340 -0.001 0.000 0.266 105 L C -1.283 175.366 176.870 -0.369 0.000 0.965 105 L CA -0.727 53.952 54.840 -0.268 0.000 0.833 105 L CB 1.906 43.955 42.059 -0.016 0.000 1.296 105 L HN 0.695 nan 8.230 nan 0.000 0.405 106 R N 3.672 124.000 120.500 -0.287 0.000 2.534 106 R HA 0.871 5.210 4.340 -0.001 0.000 0.301 106 R C -0.888 175.376 176.300 -0.059 0.000 0.961 106 R CA -0.083 55.943 56.100 -0.124 0.000 0.871 106 R CB 2.017 32.306 30.300 -0.020 0.000 1.170 106 R HN 0.858 nan 8.270 nan 0.000 0.446 107 G N 3.300 112.075 108.800 -0.040 0.000 2.322 107 G HA2 0.249 4.208 3.960 -0.001 0.000 0.295 107 G HA3 0.249 4.208 3.960 -0.001 0.000 0.295 107 G C -3.158 171.761 174.900 0.031 0.000 1.369 107 G CA -0.958 44.145 45.100 0.005 0.000 0.821 107 G HN 0.396 nan 8.290 nan 0.000 0.536 108 P HA 0.228 nan 4.420 nan 0.000 0.268 108 P C 0.969 178.352 177.300 0.137 0.000 1.205 108 P CA 0.515 63.654 63.100 0.064 0.000 0.771 108 P CB 1.085 32.809 31.700 0.040 0.000 0.858 109 G N 1.975 110.846 108.800 0.119 0.000 2.712 109 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.212 109 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.212 109 G C 1.190 176.210 174.900 0.198 0.000 1.142 109 G CA 0.176 45.384 45.100 0.181 0.000 0.789 109 G HN 0.373 nan 8.290 nan 0.000 0.535 110 E N 0.425 120.690 120.200 0.107 0.000 2.049 110 E HA -0.218 4.131 4.350 -0.001 0.000 0.198 110 E C 2.356 178.950 176.600 -0.009 0.000 1.007 110 E CA 1.442 57.866 56.400 0.040 0.000 0.809 110 E CB -0.218 29.484 29.700 0.004 0.000 0.749 110 E HN 0.429 nan 8.360 nan 0.000 0.450 111 Q N -0.666 119.090 119.800 -0.074 0.000 2.368 111 Q HA -0.095 4.244 4.340 -0.001 0.000 0.210 111 Q C 0.378 176.044 176.000 -0.556 0.000 0.982 111 Q CA 1.209 56.802 55.803 -0.349 0.000 0.884 111 Q CB -0.075 28.352 28.738 -0.518 0.000 0.933 111 Q HN 0.328 nan 8.270 nan 0.000 0.460 112 F N -1.544 118.400 119.950 -0.011 0.000 2.735 112 F HA 0.416 4.943 4.527 -0.001 0.000 0.304 112 F C 1.306 177.105 175.800 -0.002 0.000 1.119 112 F CA -0.017 57.983 58.000 -0.001 0.000 1.280 112 F CB 0.650 39.658 39.000 0.014 0.000 0.994 112 F HN 0.063 nan 8.300 nan 0.000 0.520 113 G N 1.198 110.052 108.800 0.090 0.000 2.225 113 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.267 113 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.267 113 G C 0.443 175.389 174.900 0.077 0.000 1.024 113 G CA 0.021 45.157 45.100 0.061 0.000 0.784 113 G HN 0.303 nan 8.290 nan 0.000 0.507 114 K N 0.847 121.309 120.400 0.104 0.000 2.800 114 K HA 0.236 4.555 4.320 -0.001 0.000 0.185 114 K C -2.468 174.170 176.600 0.063 0.000 1.082 114 K CA -1.472 54.862 56.287 0.077 0.000 0.978 114 K CB 2.080 34.629 32.500 0.082 0.000 1.364 114 K HN 0.284 nan 8.250 nan 0.000 0.592 115 P HA -0.032 nan 4.420 nan 0.000 0.269 115 P C 0.692 178.008 177.300 0.027 0.000 1.209 115 P CA 0.722 63.841 63.100 0.032 0.000 0.776 115 P CB 0.683 32.395 31.700 0.019 0.000 0.876 116 G N 0.686 109.500 108.800 0.023 0.000 2.153 116 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.252 116 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.252 116 G C 0.057 174.968 174.900 0.019 0.000 0.994 116 G CA 0.136 45.246 45.100 0.018 0.000 0.698 116 G HN 0.611 nan 8.290 nan 0.000 0.521 117 K N -0.514 119.901 120.400 0.025 0.000 2.443 117 K HA 0.660 4.980 4.320 -0.001 0.000 0.251 117 K C -0.477 176.136 176.600 0.022 0.000 0.972 117 K CA -1.002 55.298 56.287 0.022 0.000 0.833 117 K CB 1.933 34.447 32.500 0.023 0.000 1.317 117 K HN 0.020 nan 8.250 nan 0.000 0.441 118 I N 3.436 124.014 120.570 0.014 0.000 2.330 118 I HA 0.259 4.429 4.170 -0.001 0.000 0.289 118 I C 0.219 176.331 176.117 -0.009 0.000 1.001 118 I CA -0.965 60.340 61.300 0.008 0.000 1.193 118 I CB 0.648 38.654 38.000 0.010 0.000 1.345 118 I HN 0.522 nan 8.210 nan 0.000 0.461 119 I N 3.586 124.134 120.570 -0.037 0.000 2.664 119 I HA 0.654 4.823 4.170 -0.001 0.000 0.308 119 I C -0.305 175.754 176.117 -0.098 0.000 0.984 119 I CA -0.081 61.168 61.300 -0.086 0.000 1.213 119 I CB 1.457 39.353 38.000 -0.173 0.000 1.379 119 I HN 0.371 nan 8.210 nan 0.000 0.501 120 D N 5.153 125.507 120.400 -0.077 0.000 2.602 120 D HA 0.527 5.166 4.640 -0.001 0.000 0.245 120 D C -1.274 175.021 176.300 -0.007 0.000 1.325 120 D CA -0.210 53.775 54.000 -0.025 0.000 0.952 120 D CB 1.621 42.448 40.800 0.045 0.000 1.317 120 D HN 0.783 nan 8.370 nan 0.000 0.577 121 I N -0.504 120.061 120.570 -0.009 0.000 2.969 121 I HA 0.925 5.094 4.170 -0.001 0.000 0.307 121 I C -1.299 174.897 176.117 0.131 0.000 1.149 121 I CA -1.181 60.132 61.300 0.022 0.000 1.008 121 I CB 2.470 40.427 38.000 -0.071 0.000 1.232 121 I HN 0.313 nan 8.210 nan 0.000 0.435 122 A N 5.604 128.505 122.820 0.135 0.000 2.457 122 A HA 0.759 5.078 4.320 -0.001 0.000 0.283 122 A C -1.108 176.563 177.584 0.145 0.000 1.166 122 A CA -0.378 51.765 52.037 0.177 0.000 0.740 122 A CB 0.846 19.934 19.000 0.147 0.000 1.181 122 A HN 0.519 nan 8.150 nan 0.000 0.446 123 I N 3.439 124.119 120.570 0.184 0.000 2.382 123 I HA 0.347 4.516 4.170 -0.001 0.000 0.286 123 I C -2.574 173.649 176.117 0.178 0.000 1.002 123 I CA -2.722 58.665 61.300 0.146 0.000 1.135 123 I CB 1.116 39.190 38.000 0.124 0.000 1.288 123 I HN 0.269 nan 8.210 nan 0.000 0.448 124 P HA 0.281 nan 4.420 nan 0.000 0.266 124 P C 0.163 177.546 177.300 0.139 0.000 1.195 124 P CA 0.177 63.358 63.100 0.136 0.000 0.768 124 P CB 0.761 32.511 31.700 0.084 0.000 0.838 125 G N 0.412 109.343 108.800 0.219 0.000 2.623 125 G HA2 0.535 4.495 3.960 -0.001 0.000 0.290 125 G HA3 0.535 4.495 3.960 -0.001 0.000 0.290 125 G C -1.964 173.077 174.900 0.235 0.000 1.437 125 G CA -0.493 44.716 45.100 0.182 0.000 0.798 125 G HN 0.327 nan 8.290 nan 0.000 0.488 126 V N 0.423 120.428 119.914 0.152 0.000 2.531 126 V HA 0.692 4.811 4.120 -0.001 0.000 0.301 126 V C -0.211 175.948 176.094 0.108 0.000 1.034 126 V CA -0.552 61.841 62.300 0.155 0.000 0.865 126 V CB 1.766 33.642 31.823 0.089 0.000 0.995 126 V HN 0.802 nan 8.190 nan 0.000 0.424 127 T N 3.221 117.870 114.554 0.158 0.000 2.807 127 T HA 0.615 4.965 4.350 -0.001 0.000 0.279 127 T C 0.013 174.743 174.700 0.050 0.000 0.993 127 T CA -0.440 61.719 62.100 0.098 0.000 0.970 127 T CB 1.591 70.546 68.868 0.144 0.000 0.950 127 T HN 0.900 nan 8.240 nan 0.000 0.441 128 T N 1.585 116.132 114.554 -0.012 0.000 2.888 128 T HA 0.809 5.159 4.350 -0.001 0.000 0.284 128 T C -0.725 173.921 174.700 -0.090 0.000 1.017 128 T CA -0.905 61.161 62.100 -0.057 0.000 1.022 128 T CB 0.661 69.487 68.868 -0.070 0.000 1.013 128 T HN 0.389 nan 8.240 nan 0.000 0.465 129 L N 2.055 123.198 121.223 -0.134 0.000 2.409 129 L HA 0.594 4.934 4.340 -0.001 0.000 0.272 129 L C -0.277 176.399 176.870 -0.323 0.000 0.980 129 L CA -0.921 53.728 54.840 -0.318 0.000 0.826 129 L CB 2.342 44.161 42.059 -0.401 0.000 1.268 129 L HN 0.679 nan 8.230 nan 0.000 0.407 130 K N 3.269 123.421 120.400 -0.413 0.000 2.358 130 K HA 0.580 4.900 4.320 -0.001 0.000 0.260 130 K C -1.605 174.781 176.600 -0.357 0.000 0.956 130 K CA -0.447 55.700 56.287 -0.234 0.000 0.834 130 K CB 1.158 33.594 32.500 -0.106 0.000 1.102 130 K HN 0.286 nan 8.250 nan 0.000 0.431 131 F N 1.664 121.615 119.950 0.002 0.000 2.458 131 F HA 0.181 4.708 4.527 -0.001 0.000 0.330 131 F C 0.798 176.621 175.800 0.038 0.000 1.082 131 F CA -0.687 57.332 58.000 0.031 0.000 0.995 131 F CB 1.106 40.131 39.000 0.042 0.000 1.170 131 F HN 0.461 nan 8.300 nan 0.000 0.478 132 D N 3.962 124.498 120.400 0.228 0.000 2.401 132 D HA 0.069 4.708 4.640 -0.001 0.000 0.254 132 D C -1.747 174.636 176.300 0.138 0.000 1.192 132 D CA -1.303 52.786 54.000 0.148 0.000 0.885 132 D CB 1.616 42.489 40.800 0.121 0.000 1.147 132 D HN 0.203 nan 8.370 nan 0.000 0.478 133 P HA -0.074 nan 4.420 nan 0.000 0.219 133 P C 0.467 177.801 177.300 0.056 0.000 1.146 133 P CA 1.128 64.272 63.100 0.074 0.000 0.808 133 P CB 0.332 32.067 31.700 0.058 0.000 0.779 134 N N -1.726 117.008 118.700 0.056 0.000 2.336 134 N HA -0.056 4.684 4.740 -0.001 0.000 0.177 134 N C 1.445 176.980 175.510 0.042 0.000 1.018 134 N CA 1.558 54.634 53.050 0.043 0.000 0.878 134 N CB -0.257 38.253 38.487 0.038 0.000 0.997 134 N HN 0.222 nan 8.380 nan 0.000 0.433 135 T N -3.357 111.233 114.554 0.059 0.000 2.971 135 T HA 0.171 4.521 4.350 -0.001 0.000 0.252 135 T C 0.484 175.222 174.700 0.063 0.000 1.022 135 T CA -0.156 61.977 62.100 0.055 0.000 0.980 135 T CB 0.332 69.240 68.868 0.067 0.000 1.044 135 T HN 0.053 nan 8.240 nan 0.000 0.501 136 Q N 0.163 120.023 119.800 0.100 0.000 2.424 136 Q HA -0.157 4.182 4.340 -0.001 0.000 0.234 136 Q C -0.258 175.905 176.000 0.273 0.000 0.748 136 Q CA 0.522 56.400 55.803 0.125 0.000 1.286 136 Q CB -1.451 27.295 28.738 0.012 0.000 1.494 136 Q HN 0.626 nan 8.270 nan 0.000 0.683 137 R N 0.517 121.179 120.500 0.270 0.000 2.528 137 R HA 0.466 4.805 4.340 -0.001 0.000 0.271 137 R C 0.049 176.575 176.300 0.376 0.000 1.056 137 R CA -0.799 55.500 56.100 0.331 0.000 1.117 137 R CB 0.582 31.006 30.300 0.206 0.000 1.085 137 R HN 0.054 nan 8.270 nan 0.000 0.530 138 L N 1.439 122.844 121.223 0.303 0.000 2.361 138 L HA 0.064 4.404 4.340 -0.001 0.000 0.278 138 L C 0.689 177.577 176.870 0.030 0.000 1.113 138 L CA 0.891 55.695 54.840 -0.059 0.000 0.849 138 L CB 1.220 43.231 42.059 -0.081 0.000 1.155 138 L HN 0.634 nan 8.230 nan 0.000 0.452 139 T N 3.266 117.780 114.554 -0.065 0.000 2.901 139 T HA 0.072 4.421 4.350 -0.001 0.000 0.252 139 T C 0.133 174.823 174.700 -0.016 0.000 1.035 139 T CA 0.701 62.798 62.100 -0.006 0.000 1.142 139 T CB 0.018 68.879 68.868 -0.011 0.000 0.869 139 T HN 0.673 nan 8.240 nan 0.000 0.442 140 E N 0.510 120.657 120.200 -0.088 0.000 2.335 140 E HA 0.340 4.689 4.350 -0.001 0.000 0.280 140 E C -1.703 174.833 176.600 -0.106 0.000 0.918 140 E CA -0.541 55.829 56.400 -0.050 0.000 0.765 140 E CB 1.723 31.404 29.700 -0.032 0.000 1.218 140 E HN 0.107 nan 8.360 nan 0.000 0.425 141 Q N 3.260 123.052 119.800 -0.014 0.000 2.316 141 Q HA 0.531 4.871 4.340 -0.001 0.000 0.264 141 Q C -1.654 174.309 176.000 -0.062 0.000 0.987 141 Q CA -0.781 55.016 55.803 -0.010 0.000 0.852 141 Q CB 1.829 30.700 28.738 0.222 0.000 1.287 141 Q HN 0.363 nan 8.270 nan 0.000 0.448 142 V N 3.633 123.490 119.914 -0.095 0.000 2.487 142 V HA 0.376 4.496 4.120 -0.001 0.000 0.298 142 V C -0.882 175.100 176.094 -0.186 0.000 1.028 142 V CA -0.844 61.352 62.300 -0.175 0.000 0.860 142 V CB 1.879 33.638 31.823 -0.107 0.000 0.991 142 V HN 0.798 nan 8.190 nan 0.000 0.427 143 D N 3.789 124.010 120.400 -0.298 0.000 2.192 143 D HA 0.756 5.395 4.640 -0.001 0.000 0.246 143 D C -0.387 175.787 176.300 -0.210 0.000 1.042 143 D CA -0.094 53.788 54.000 -0.196 0.000 0.847 143 D CB 2.189 42.890 40.800 -0.166 0.000 1.186 143 D HN 0.326 nan 8.370 nan 0.000 0.461 147 Y N 0.744 121.076 120.300 0.054 0.000 2.352 147 Y HA -0.071 4.479 4.550 -0.001 0.000 0.292 147 Y C 2.385 178.319 175.900 0.056 0.000 1.136 147 Y CA 1.110 59.247 58.100 0.061 0.000 1.227 147 Y CB -0.162 38.330 38.460 0.053 0.000 0.991 147 Y HN 0.364 nan 8.280 nan 0.000 0.545 148 Q N 0.250 120.154 119.800 0.174 0.000 2.079 148 Q HA -0.070 4.269 4.340 -0.001 0.000 0.200 148 Q C 1.023 177.081 176.000 0.096 0.000 0.974 148 Q CA 1.296 57.169 55.803 0.117 0.000 0.840 148 Q CB -0.491 28.296 28.738 0.083 0.000 0.898 148 Q HN 0.277 nan 8.270 nan 0.000 0.430 152 D N 2.460 122.896 120.400 0.060 0.000 2.104 152 D HA -0.117 4.523 4.640 -0.001 0.000 0.194 152 D C 1.917 178.239 176.300 0.038 0.000 0.994 152 D CA 1.476 55.503 54.000 0.045 0.000 0.830 152 D CB -0.254 40.572 40.800 0.044 0.000 0.959 152 D HN 0.508 nan 8.370 nan 0.000 0.452 153 Q N -0.061 119.762 119.800 0.039 0.000 2.084 153 Q HA -0.070 4.269 4.340 -0.001 0.000 0.202 153 Q C 2.493 178.504 176.000 0.019 0.000 0.978 153 Q CA 0.771 56.591 55.803 0.028 0.000 0.844 153 Q CB -0.138 28.617 28.738 0.029 0.000 0.898 153 Q HN 0.317 nan 8.270 nan 0.000 0.426 154 L N 0.514 121.750 121.223 0.021 0.000 2.275 154 L HA -0.179 4.161 4.340 -0.001 0.000 0.215 154 L C 2.564 179.448 176.870 0.023 0.000 1.119 154 L CA 0.720 55.569 54.840 0.014 0.000 0.790 154 L CB -0.388 41.687 42.059 0.026 0.000 0.919 154 L HN 0.343 nan 8.230 nan 0.000 0.443 155 Q N 0.458 120.275 119.800 0.028 0.000 2.152 155 Q HA -0.246 4.093 4.340 -0.001 0.000 0.206 155 Q C 2.015 178.027 176.000 0.021 0.000 0.985 155 Q CA 2.137 57.956 55.803 0.026 0.000 0.863 155 Q CB 0.026 28.780 28.738 0.027 0.000 0.904 155 Q HN 0.573 nan 8.270 nan 0.000 0.422 156 S N -1.247 114.464 115.700 0.018 0.000 2.605 156 S HA 0.139 4.609 4.470 -0.001 0.000 0.217 156 S C 0.313 174.920 174.600 0.013 0.000 0.958 156 S CA -0.437 57.772 58.200 0.015 0.000 0.919 156 S CB 0.334 63.543 63.200 0.015 0.000 0.780 156 S HN 0.285 nan 8.310 nan 0.000 0.507 157 Q N 0.000 119.807 119.800 0.012 0.000 2.315 157 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 157 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 157 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481