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 3d7a_1_B DATA FIRST_RESID 5 DATA SEQUENCE FEEVEVEAYV YPTEDIRKVK KAMLNLIPGL QFEAFDKGEY VILVGRTKDK DATA SEQUENCE RALQRLYELF RGQQILDTAR MMLEEGYFGE EIIIKVHKQV AYVGKVNFNE DATA SEQUENCE DSPLGPITIT IRTKEPQKLM KWLAPRTKDG VPIE 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.786 175.800 -0.023 0.000 0.967 5 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 5 F CB 0.000 39.011 39.000 0.018 0.000 1.145 6 E N 0.548 120.856 120.200 0.180 0.000 2.216 6 E HA 0.096 4.439 4.350 -0.011 0.000 0.192 6 E C -0.313 176.424 176.600 0.229 0.000 0.973 6 E CA 0.895 57.356 56.400 0.103 0.000 0.851 6 E CB 0.530 30.267 29.700 0.062 0.000 0.804 6 E HN 0.744 nan 8.360 nan 0.000 0.477 7 E N -0.649 119.754 120.200 0.337 0.000 2.412 7 E HA 0.340 4.684 4.350 -0.011 0.000 0.279 7 E C -1.700 174.975 176.600 0.125 0.000 0.984 7 E CA -0.480 56.061 56.400 0.235 0.000 0.788 7 E CB 2.371 32.143 29.700 0.120 0.000 1.277 7 E HN -0.232 nan 8.360 nan 0.000 0.455 8 V N 2.320 122.248 119.914 0.023 0.000 2.443 8 V HA 0.361 4.475 4.120 -0.011 0.000 0.293 8 V C -0.539 175.546 176.094 -0.015 0.000 1.021 8 V CA -0.694 61.569 62.300 -0.063 0.000 0.848 8 V CB 1.493 33.211 31.823 -0.174 0.000 0.998 8 V HN 0.635 nan 8.190 nan 0.000 0.424 9 E N 3.531 123.736 120.200 0.008 0.000 2.179 9 E HA 0.717 5.060 4.350 -0.011 0.000 0.275 9 E C -1.632 174.988 176.600 0.034 0.000 0.945 9 E CA -0.508 55.907 56.400 0.025 0.000 0.792 9 E CB 2.091 31.818 29.700 0.045 0.000 1.125 9 E HN 0.497 nan 8.360 nan 0.000 0.397 10 V N 4.013 123.957 119.914 0.050 0.000 2.531 10 V HA 0.386 4.499 4.120 -0.011 0.000 0.301 10 V C -0.484 175.680 176.094 0.117 0.000 1.034 10 V CA -0.758 61.586 62.300 0.073 0.000 0.865 10 V CB 1.622 33.492 31.823 0.078 0.000 0.995 10 V HN 0.739 nan 8.190 nan 0.000 0.424 11 E N 2.799 123.053 120.200 0.091 0.000 2.266 11 E HA 0.848 5.192 4.350 -0.011 0.000 0.268 11 E C -1.018 175.612 176.600 0.049 0.000 0.879 11 E CA -0.604 55.857 56.400 0.102 0.000 0.762 11 E CB 2.333 32.081 29.700 0.079 0.000 1.199 11 E HN 0.931 nan 8.360 nan 0.000 0.422 12 A N 2.858 125.725 122.820 0.079 0.000 2.594 12 A HA 0.535 4.848 4.320 -0.011 0.000 0.295 12 A C -1.910 175.754 177.584 0.133 0.000 1.071 12 A CA -0.683 51.360 52.037 0.011 0.000 0.685 12 A CB 0.832 19.849 19.000 0.028 0.000 1.285 12 A HN 0.514 nan 8.150 nan 0.000 0.405 13 Y N 0.255 120.471 120.300 -0.140 0.000 2.320 13 Y HA 0.503 5.050 4.550 -0.005 0.000 0.324 13 Y C 0.274 176.024 175.900 -0.249 0.000 1.190 13 Y CA -1.413 56.512 58.100 -0.292 0.000 1.215 13 Y CB 1.496 39.531 38.460 -0.708 0.000 1.221 13 Y HN 0.346 nan 8.280 nan 0.000 0.486 14 V N 4.808 124.680 119.914 -0.070 0.000 2.334 14 V HA 0.287 4.401 4.120 -0.011 0.000 0.281 14 V C -0.607 175.411 176.094 -0.126 0.000 1.016 14 V CA -1.252 61.013 62.300 -0.058 0.000 0.832 14 V CB -0.057 31.756 31.823 -0.017 0.000 0.999 14 V HN 0.565 nan 8.190 nan 0.000 0.439 15 Y N 5.486 125.841 120.300 0.092 0.000 2.298 15 Y HA 0.271 4.813 4.550 -0.014 0.000 0.329 15 Y C -1.091 174.841 175.900 0.054 0.000 1.293 15 Y CA -1.610 56.547 58.100 0.096 0.000 1.388 15 Y CB 0.642 39.144 38.460 0.071 0.000 1.309 15 Y HN 0.418 nan 8.280 nan 0.000 0.544 16 P HA -0.163 nan 4.420 nan 0.000 0.219 16 P C 1.097 178.448 177.300 0.085 0.000 1.146 16 P CA 2.042 65.209 63.100 0.111 0.000 0.808 16 P CB -0.047 31.710 31.700 0.095 0.000 0.779 17 T N -4.760 109.853 114.554 0.098 0.000 3.129 17 T HA 0.102 4.445 4.350 -0.011 0.000 0.251 17 T C 0.591 175.315 174.700 0.040 0.000 1.117 17 T CA 0.017 62.147 62.100 0.051 0.000 1.034 17 T CB -0.393 68.492 68.868 0.029 0.000 0.968 17 T HN 0.129 nan 8.240 nan 0.000 0.526 18 E N 1.529 121.768 120.200 0.065 0.000 2.280 18 E HA 0.340 4.684 4.350 -0.011 0.000 0.264 18 E C -0.984 175.622 176.600 0.009 0.000 1.064 18 E CA -0.792 55.628 56.400 0.032 0.000 0.900 18 E CB 0.719 30.458 29.700 0.064 0.000 1.123 18 E HN 0.156 nan 8.360 nan 0.000 0.418 19 D N 1.968 122.360 120.400 -0.014 0.000 2.329 19 D HA 0.067 4.700 4.640 -0.011 0.000 0.232 19 D C 0.639 176.925 176.300 -0.023 0.000 1.088 19 D CA -0.281 53.709 54.000 -0.015 0.000 0.835 19 D CB 0.940 41.732 40.800 -0.013 0.000 1.078 19 D HN 0.503 nan 8.370 nan 0.000 0.495 20 I N 4.134 124.684 120.570 -0.032 0.000 2.315 20 I HA -0.310 3.853 4.170 -0.011 0.000 0.251 20 I C 1.712 177.779 176.117 -0.083 0.000 1.125 20 I CA 1.253 62.514 61.300 -0.064 0.000 1.392 20 I CB 0.251 38.204 38.000 -0.078 0.000 1.065 20 I HN 0.369 nan 8.210 nan 0.000 0.424 21 R N 0.513 120.983 120.500 -0.050 0.000 2.115 21 R HA -0.115 4.218 4.340 -0.011 0.000 0.226 21 R C 2.228 178.542 176.300 0.023 0.000 1.100 21 R CA 1.167 57.246 56.100 -0.034 0.000 0.980 21 R CB -0.203 30.092 30.300 -0.007 0.000 0.875 21 R HN 0.399 nan 8.270 nan 0.000 0.445 22 K N 0.297 120.728 120.400 0.052 0.000 2.103 22 K HA -0.047 4.267 4.320 -0.011 0.000 0.204 22 K C 2.026 178.717 176.600 0.153 0.000 1.052 22 K CA 1.114 57.496 56.287 0.159 0.000 0.945 22 K CB 0.034 32.539 32.500 0.009 0.000 0.722 22 K HN -0.014 nan 8.250 nan 0.000 0.443 23 V N 1.877 121.811 119.914 0.035 0.000 2.358 23 V HA -0.227 3.886 4.120 -0.011 0.000 0.246 23 V C 2.070 178.169 176.094 0.008 0.000 1.047 23 V CA 1.618 63.935 62.300 0.027 0.000 1.035 23 V CB -0.390 31.425 31.823 -0.012 0.000 0.658 23 V HN 0.263 nan 8.190 nan 0.000 0.452 24 K N 0.188 120.529 120.400 -0.097 0.000 2.063 24 K HA -0.249 4.065 4.320 -0.011 0.000 0.208 24 K C 2.300 178.926 176.600 0.042 0.000 1.048 24 K CA 1.738 57.918 56.287 -0.179 0.000 0.928 24 K CB -0.223 32.042 32.500 -0.391 0.000 0.713 24 K HN 0.376 nan 8.250 nan 0.000 0.442 25 K N 0.716 121.159 120.400 0.071 0.000 2.032 25 K HA -0.178 4.136 4.320 -0.011 0.000 0.209 25 K C 2.072 178.722 176.600 0.083 0.000 1.048 25 K CA 1.415 57.749 56.287 0.079 0.000 0.927 25 K CB -0.124 32.425 32.500 0.082 0.000 0.712 25 K HN 0.136 nan 8.250 nan 0.000 0.441 26 A N 1.104 124.019 122.820 0.158 0.000 1.877 26 A HA -0.183 4.131 4.320 -0.011 0.000 0.216 26 A C 2.142 179.788 177.584 0.103 0.000 1.186 26 A CA 1.876 53.999 52.037 0.144 0.000 0.620 26 A CB -0.506 18.619 19.000 0.208 0.000 0.822 26 A HN 0.365 nan 8.150 nan 0.000 0.443 27 M N -0.683 118.993 119.600 0.127 0.000 2.080 27 M HA -0.122 4.351 4.480 -0.011 0.000 0.260 27 M C 2.048 178.427 176.300 0.131 0.000 1.068 27 M CA 1.496 56.885 55.300 0.149 0.000 1.109 27 M CB -0.487 32.267 32.600 0.256 0.000 1.342 27 M HN 0.341 nan 8.290 nan 0.000 0.405 28 L N -0.222 121.095 121.223 0.157 0.000 2.217 28 L HA -0.153 4.180 4.340 -0.011 0.000 0.211 28 L C 2.019 178.916 176.870 0.045 0.000 1.107 28 L CA 0.462 55.369 54.840 0.111 0.000 0.783 28 L CB -0.708 41.434 42.059 0.139 0.000 0.919 28 L HN 0.328 nan 8.230 nan 0.000 0.442 29 N N 0.017 118.734 118.700 0.030 0.000 2.205 29 N HA -0.147 4.587 4.740 -0.011 0.000 0.186 29 N C 1.750 177.251 175.510 -0.015 0.000 1.015 29 N CA 1.247 54.293 53.050 -0.007 0.000 0.862 29 N CB -0.007 38.465 38.487 -0.025 0.000 0.986 29 N HN 0.342 nan 8.380 nan 0.000 0.429 30 L N -0.723 120.496 121.223 -0.006 0.000 2.286 30 L HA 0.185 4.518 4.340 -0.011 0.000 0.203 30 L C 0.013 176.859 176.870 -0.040 0.000 1.068 30 L CA 0.579 55.399 54.840 -0.032 0.000 0.811 30 L CB 0.423 42.466 42.059 -0.026 0.000 0.989 30 L HN -0.033 nan 8.230 nan 0.000 0.467 31 I N 1.762 122.323 120.570 -0.016 0.000 2.493 31 I HA 0.302 4.466 4.170 -0.011 0.000 0.279 31 I C -2.444 173.664 176.117 -0.016 0.000 1.045 31 I CA -2.157 59.126 61.300 -0.029 0.000 1.106 31 I CB 1.347 39.324 38.000 -0.039 0.000 1.216 31 I HN -0.181 nan 8.210 nan 0.000 0.459 32 P HA 0.204 nan 4.420 nan 0.000 0.272 32 P C 0.728 178.013 177.300 -0.026 0.000 1.230 32 P CA 0.427 63.523 63.100 -0.006 0.000 0.788 32 P CB 1.113 32.812 31.700 -0.000 0.000 0.949 33 G N 0.508 109.289 108.800 -0.032 0.000 2.147 33 G HA2 -0.224 3.729 3.960 -0.011 0.000 0.244 33 G HA3 -0.224 3.729 3.960 -0.011 0.000 0.244 33 G C -0.061 174.768 174.900 -0.118 0.000 1.005 33 G CA -0.248 44.821 45.100 -0.050 0.000 0.713 33 G HN 0.444 nan 8.290 nan 0.000 0.515 34 L N 0.417 121.512 121.223 -0.213 0.000 2.426 34 L HA 0.317 4.651 4.340 -0.011 0.000 0.271 34 L C 0.990 177.506 176.870 -0.590 0.000 1.169 34 L CA -0.077 54.511 54.840 -0.421 0.000 0.836 34 L CB 0.670 42.351 42.059 -0.631 0.000 1.112 34 L HN 0.268 nan 8.230 nan 0.000 0.465 35 Q N 3.143 122.673 119.800 -0.449 0.000 2.271 35 Q HA 0.450 4.784 4.340 -0.011 0.000 0.258 35 Q C -1.268 174.509 176.000 -0.373 0.000 0.936 35 Q CA -0.499 55.096 55.803 -0.346 0.000 0.909 35 Q CB 1.760 30.420 28.738 -0.129 0.000 1.253 35 Q HN 0.317 nan 8.270 nan 0.000 0.440 36 F N 0.833 120.793 119.950 0.016 0.000 2.425 36 F HA 0.376 4.898 4.527 -0.009 0.000 0.331 36 F C 0.636 176.422 175.800 -0.023 0.000 1.085 36 F CA -0.627 57.381 58.000 0.013 0.000 1.028 36 F CB 1.393 40.396 39.000 0.006 0.000 1.177 36 F HN 0.390 nan 8.300 nan 0.000 0.487 37 E N 0.736 121.038 120.200 0.169 0.000 2.256 37 E HA 0.764 5.107 4.350 -0.011 0.000 0.267 37 E C -1.305 175.174 176.600 -0.201 0.000 0.892 37 E CA -1.160 55.184 56.400 -0.094 0.000 0.775 37 E CB 2.427 32.017 29.700 -0.183 0.000 1.207 37 E HN 0.662 nan 8.360 nan 0.000 0.420 38 A N 2.643 125.210 122.820 -0.421 0.000 2.355 38 A HA 0.707 5.021 4.320 -0.011 0.000 0.317 38 A C -1.408 175.841 177.584 -0.558 0.000 1.094 38 A CA -0.537 51.312 52.037 -0.314 0.000 0.764 38 A CB 0.397 19.310 19.000 -0.146 0.000 1.230 38 A HN 0.487 nan 8.150 nan 0.000 0.448 39 F N 1.412 121.371 119.950 0.016 0.000 2.445 39 F HA 0.309 4.827 4.527 -0.014 0.000 0.348 39 F C 0.077 175.849 175.800 -0.047 0.000 1.125 39 F CA -0.681 57.315 58.000 -0.007 0.000 0.983 39 F CB 1.767 40.771 39.000 0.007 0.000 1.198 39 F HN 0.563 nan 8.300 nan 0.000 0.436 40 D N 3.086 123.519 120.400 0.056 0.000 2.348 40 D HA 0.155 4.788 4.640 -0.011 0.000 0.253 40 D C 0.361 176.617 176.300 -0.073 0.000 1.161 40 D CA 0.137 54.121 54.000 -0.028 0.000 0.876 40 D CB 0.983 41.758 40.800 -0.042 0.000 1.160 40 D HN 0.348 nan 8.370 nan 0.000 0.459 41 K N 2.194 122.470 120.400 -0.208 0.000 2.413 41 K HA 0.257 4.571 4.320 -0.011 0.000 0.204 41 K C 1.159 177.538 176.600 -0.369 0.000 1.041 41 K CA 0.248 56.335 56.287 -0.334 0.000 1.082 41 K CB 1.035 33.186 32.500 -0.581 0.000 0.871 41 K HN 0.693 nan 8.250 nan 0.000 0.535 42 G N 2.050 110.693 108.800 -0.262 0.000 5.045 42 G HA2 -0.400 3.553 3.960 -0.011 0.000 0.229 42 G HA3 -0.400 3.553 3.960 -0.011 0.000 0.229 42 G C 1.056 175.839 174.900 -0.195 0.000 1.440 42 G CA 0.489 45.474 45.100 -0.191 0.000 0.936 42 G HN 0.328 nan 8.290 nan 0.000 0.690 43 E N 0.683 120.713 120.200 -0.284 0.000 2.268 43 E HA 0.302 4.645 4.350 -0.011 0.000 0.195 43 E C 0.669 177.246 176.600 -0.038 0.000 0.995 43 E CA 1.697 58.025 56.400 -0.121 0.000 0.836 43 E CB -0.083 29.593 29.700 -0.040 0.000 0.763 43 E HN 0.872 nan 8.360 nan 0.000 0.491 44 Y N -4.906 115.303 120.300 -0.151 0.000 2.713 44 Y HA 0.548 5.097 4.550 -0.002 0.000 0.335 44 Y C -0.932 174.810 175.900 -0.263 0.000 1.222 44 Y CA -1.742 56.181 58.100 -0.295 0.000 1.061 44 Y CB 0.705 38.754 38.460 -0.686 0.000 1.314 44 Y HN -0.380 nan 8.280 nan 0.000 0.453 45 V N 2.979 122.887 119.914 -0.009 0.000 2.532 45 V HA 0.422 4.536 4.120 -0.011 0.000 0.295 45 V C -0.016 176.132 176.094 0.089 0.000 1.041 45 V CA -0.770 61.535 62.300 0.009 0.000 0.926 45 V CB 1.530 33.350 31.823 -0.005 0.000 0.992 45 V HN 0.653 nan 8.190 nan 0.000 0.457 46 I N 5.201 125.862 120.570 0.153 0.000 2.325 46 I HA 0.323 4.487 4.170 -0.011 0.000 0.291 46 I C -0.306 175.993 176.117 0.304 0.000 1.019 46 I CA -0.130 61.328 61.300 0.264 0.000 1.302 46 I CB 0.928 39.103 38.000 0.291 0.000 1.401 46 I HN 0.335 nan 8.210 nan 0.000 0.485 47 L N 7.438 128.806 121.223 0.243 0.000 2.275 47 L HA 0.506 4.840 4.340 -0.011 0.000 0.288 47 L C -0.704 176.346 176.870 0.300 0.000 1.046 47 L CA -0.653 54.313 54.840 0.210 0.000 0.805 47 L CB 1.629 43.734 42.059 0.078 0.000 1.193 47 L HN 0.319 nan 8.230 nan 0.000 0.426 48 V N 3.146 123.285 119.914 0.374 0.000 2.444 48 V HA 0.594 4.708 4.120 -0.011 0.000 0.294 48 V C 0.421 176.712 176.094 0.329 0.000 1.022 48 V CA -0.550 61.956 62.300 0.343 0.000 0.850 48 V CB 1.579 33.623 31.823 0.369 0.000 0.992 48 V HN 0.848 nan 8.190 nan 0.000 0.426 49 G N 4.179 113.113 108.800 0.224 0.000 2.417 49 G HA2 0.833 4.787 3.960 -0.011 0.000 0.334 49 G HA3 0.833 4.787 3.960 -0.011 0.000 0.334 49 G C -0.844 174.006 174.900 -0.083 0.000 1.150 49 G CA -0.744 44.305 45.100 -0.085 0.000 0.923 49 G HN 0.598 nan 8.290 nan 0.000 0.485 50 R N -0.640 119.759 120.500 -0.168 0.000 2.668 50 R HA 0.709 5.043 4.340 -0.011 0.000 0.272 50 R C -1.398 174.845 176.300 -0.094 0.000 1.019 50 R CA -0.724 55.329 56.100 -0.079 0.000 0.894 50 R CB 2.664 32.949 30.300 -0.026 0.000 1.228 50 R HN 0.659 nan 8.270 nan 0.000 0.460 51 T N 0.025 114.558 114.554 -0.036 0.000 2.885 51 T HA 0.297 4.641 4.350 -0.011 0.000 0.322 51 T C -0.704 174.033 174.700 0.062 0.000 1.387 51 T CA -0.607 61.488 62.100 -0.008 0.000 1.041 51 T CB 1.656 70.510 68.868 -0.023 0.000 1.287 51 T HN 0.614 nan 8.240 nan 0.000 0.491 52 K N 1.040 121.487 120.400 0.079 0.000 2.373 52 K HA 0.170 4.483 4.320 -0.011 0.000 0.200 52 K C -0.099 176.590 176.600 0.148 0.000 1.054 52 K CA -0.375 55.992 56.287 0.133 0.000 1.065 52 K CB 0.347 32.885 32.500 0.062 0.000 0.886 52 K HN 0.611 nan 8.250 nan 0.000 0.546 53 D N 2.142 122.611 120.400 0.115 0.000 2.583 53 D HA -0.116 4.518 4.640 -0.011 0.000 0.232 53 D C 0.871 177.281 176.300 0.185 0.000 1.128 53 D CA 0.743 54.799 54.000 0.094 0.000 0.859 53 D CB 0.884 41.723 40.800 0.065 0.000 1.169 53 D HN -0.169 nan 8.370 nan 0.000 0.481 54 K N 3.039 123.474 120.400 0.058 0.000 2.439 54 K HA -0.023 4.291 4.320 -0.011 0.000 0.197 54 K C 1.151 177.860 176.600 0.182 0.000 1.041 54 K CA 0.341 56.633 56.287 0.009 0.000 0.970 54 K CB 0.133 32.521 32.500 -0.187 0.000 0.773 54 K HN 0.422 nan 8.250 nan 0.000 0.479 55 R N -0.269 120.314 120.500 0.139 0.000 2.335 55 R HA 0.124 4.458 4.340 -0.011 0.000 0.223 55 R C 1.557 177.942 176.300 0.141 0.000 0.940 55 R CA 0.120 56.294 56.100 0.123 0.000 1.086 55 R CB 0.191 30.525 30.300 0.058 0.000 1.073 55 R HN 0.075 nan 8.270 nan 0.000 0.504 56 A N 0.298 123.242 122.820 0.207 0.000 2.067 56 A HA -0.061 4.253 4.320 -0.011 0.000 0.219 56 A C 1.579 179.146 177.584 -0.028 0.000 1.158 56 A CA 0.987 53.062 52.037 0.062 0.000 0.661 56 A CB -0.008 19.005 19.000 0.022 0.000 0.801 56 A HN 0.288 nan 8.150 nan 0.000 0.452 57 L N -1.102 120.146 121.223 0.041 0.000 2.728 57 L HA 0.094 4.427 4.340 -0.011 0.000 0.238 57 L C 2.081 179.009 176.870 0.095 0.000 1.143 57 L CA 0.233 55.096 54.840 0.039 0.000 0.937 57 L CB 0.230 42.361 42.059 0.121 0.000 1.225 57 L HN 0.394 nan 8.230 nan 0.000 0.507 58 Q N 1.168 121.030 119.800 0.102 0.000 2.119 58 Q HA -0.211 4.123 4.340 -0.011 0.000 0.201 58 Q C 2.143 178.161 176.000 0.029 0.000 0.972 58 Q CA 1.683 57.531 55.803 0.075 0.000 0.847 58 Q CB 0.027 28.794 28.738 0.049 0.000 0.903 58 Q HN 0.177 nan 8.270 nan 0.000 0.433 59 R N -0.386 120.102 120.500 -0.020 0.000 2.081 59 R HA 0.014 4.348 4.340 -0.011 0.000 0.235 59 R C 2.071 178.279 176.300 -0.154 0.000 1.131 59 R CA 1.468 57.533 56.100 -0.059 0.000 0.960 59 R CB -0.468 29.799 30.300 -0.056 0.000 0.856 59 R HN 0.414 nan 8.270 nan 0.000 0.436 60 L N -1.194 119.875 121.223 -0.256 0.000 2.005 60 L HA -0.164 4.170 4.340 -0.011 0.000 0.207 60 L C 2.090 178.488 176.870 -0.786 0.000 1.072 60 L CA 1.482 55.937 54.840 -0.642 0.000 0.744 60 L CB -0.754 40.890 42.059 -0.692 0.000 0.895 60 L HN 0.220 nan 8.230 nan 0.000 0.433 61 Y N 1.382 121.355 120.300 -0.546 0.000 2.030 61 Y HA -0.388 4.155 4.550 -0.011 0.000 0.272 61 Y C 2.568 178.316 175.900 -0.254 0.000 1.185 61 Y CA 2.237 60.089 58.100 -0.414 0.000 1.120 61 Y CB -0.231 38.004 38.460 -0.376 0.000 0.955 61 Y HN 0.185 nan 8.280 nan 0.000 0.495 62 E N -0.212 120.024 120.200 0.060 0.000 2.058 62 E HA -0.233 4.111 4.350 -0.011 0.000 0.194 62 E C 2.246 178.819 176.600 -0.046 0.000 0.997 62 E CA 1.616 58.032 56.400 0.027 0.000 0.801 62 E CB -0.337 29.388 29.700 0.042 0.000 0.746 62 E HN 0.504 nan 8.360 nan 0.000 0.450 63 L N -0.022 121.141 121.223 -0.099 0.000 2.109 63 L HA -0.137 4.196 4.340 -0.011 0.000 0.207 63 L C 2.182 179.101 176.870 0.082 0.000 1.086 63 L CA 0.458 55.272 54.840 -0.042 0.000 0.760 63 L CB -0.214 41.797 42.059 -0.080 0.000 0.910 63 L HN 0.130 nan 8.230 nan 0.000 0.437 64 F N 0.467 120.377 119.950 -0.066 0.000 2.134 64 F HA -0.191 4.329 4.527 -0.011 0.000 0.299 64 F C 2.675 178.410 175.800 -0.109 0.000 1.097 64 F CA 1.207 59.164 58.000 -0.071 0.000 1.264 64 F CB -0.887 38.045 39.000 -0.114 0.000 1.001 64 F HN -0.011 nan 8.300 nan 0.000 0.479 65 R N -0.371 120.143 120.500 0.023 0.000 2.057 65 R HA -0.014 4.320 4.340 -0.011 0.000 0.229 65 R C 2.627 178.919 176.300 -0.015 0.000 1.136 65 R CA 1.150 57.219 56.100 -0.053 0.000 0.952 65 R CB -1.184 29.030 30.300 -0.142 0.000 0.848 65 R HN 0.327 nan 8.270 nan 0.000 0.430 66 G N 0.514 109.313 108.800 -0.003 0.000 2.440 66 G HA2 -0.279 3.674 3.960 -0.011 0.000 0.218 66 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.218 66 G C 1.216 176.123 174.900 0.012 0.000 1.154 66 G CA 0.465 45.567 45.100 0.004 0.000 0.767 66 G HN 0.328 nan 8.290 nan 0.000 0.552 67 Q N -0.582 119.237 119.800 0.031 0.000 2.432 67 Q HA 0.110 4.444 4.340 -0.011 0.000 0.205 67 Q C 0.245 176.261 176.000 0.027 0.000 0.945 67 Q CA 0.040 55.862 55.803 0.033 0.000 0.924 67 Q CB 0.214 28.986 28.738 0.055 0.000 1.016 67 Q HN 0.554 nan 8.270 nan 0.000 0.503 68 Q N 0.033 119.846 119.800 0.021 0.000 2.464 68 Q HA -0.170 4.164 4.340 -0.011 0.000 0.304 68 Q C -0.079 175.920 176.000 -0.001 0.000 1.401 68 Q CA 0.515 56.319 55.803 0.001 0.000 0.806 68 Q CB -1.849 26.885 28.738 -0.006 0.000 1.134 68 Q HN 0.593 nan 8.270 nan 0.000 0.411 69 I N -4.157 116.418 120.570 0.009 0.000 3.658 69 I HA 0.186 4.350 4.170 -0.011 0.000 0.328 69 I C 0.916 176.964 176.117 -0.114 0.000 1.567 69 I CA -0.588 60.704 61.300 -0.014 0.000 1.078 69 I CB 0.102 38.143 38.000 0.068 0.000 1.267 69 I HN 0.181 nan 8.210 nan 0.000 0.495 70 L N 1.817 122.972 121.223 -0.113 0.000 2.083 70 L HA -0.188 4.145 4.340 -0.011 0.000 0.209 70 L C 2.465 179.212 176.870 -0.204 0.000 1.083 70 L CA 1.933 56.668 54.840 -0.175 0.000 0.752 70 L CB -0.482 41.502 42.059 -0.125 0.000 0.899 70 L HN 0.561 nan 8.230 nan 0.000 0.433 71 D N -1.351 118.957 120.400 -0.153 0.000 2.084 71 D HA -0.183 4.450 4.640 -0.011 0.000 0.194 71 D C 1.866 178.039 176.300 -0.211 0.000 0.990 71 D CA 1.952 55.861 54.000 -0.150 0.000 0.826 71 D CB -0.855 39.883 40.800 -0.103 0.000 0.971 71 D HN 0.120 nan 8.370 nan 0.000 0.453 72 T N 0.481 114.902 114.554 -0.223 0.000 2.788 72 T HA -0.001 4.342 4.350 -0.011 0.000 0.268 72 T C 2.115 176.444 174.700 -0.617 0.000 1.044 72 T CA 1.808 63.719 62.100 -0.315 0.000 1.139 72 T CB -0.487 68.267 68.868 -0.189 0.000 0.867 72 T HN 0.411 nan 8.240 nan 0.000 0.454 73 A N 1.842 124.275 122.820 -0.644 0.000 1.877 73 A HA -0.101 4.213 4.320 -0.011 0.000 0.216 73 A C 2.278 179.501 177.584 -0.601 0.000 1.186 73 A CA 1.857 53.346 52.037 -0.914 0.000 0.620 73 A CB -0.526 17.643 19.000 -1.384 0.000 0.822 73 A HN 0.301 nan 8.150 nan 0.000 0.443 74 R N -0.280 119.980 120.500 -0.400 0.000 2.081 74 R HA -0.060 4.274 4.340 -0.011 0.000 0.235 74 R C 2.134 178.303 176.300 -0.218 0.000 1.131 74 R CA 2.101 58.055 56.100 -0.244 0.000 0.960 74 R CB -0.674 29.523 30.300 -0.171 0.000 0.856 74 R HN 0.600 nan 8.270 nan 0.000 0.436 75 M N -0.957 118.492 119.600 -0.252 0.000 2.159 75 M HA -0.151 4.323 4.480 -0.011 0.000 0.263 75 M C 1.228 177.396 176.300 -0.220 0.000 1.063 75 M CA 1.537 56.717 55.300 -0.199 0.000 1.110 75 M CB 0.055 32.539 32.600 -0.193 0.000 1.374 75 M HN 0.153 nan 8.290 nan 0.000 0.411 76 M N 0.250 119.619 119.600 -0.384 0.000 2.200 76 M HA -0.071 4.403 4.480 -0.011 0.000 0.265 76 M C 2.077 178.279 176.300 -0.163 0.000 1.066 76 M CA 1.370 56.452 55.300 -0.364 0.000 1.127 76 M CB -1.191 30.922 32.600 -0.812 0.000 1.379 76 M HN 0.359 nan 8.290 nan 0.000 0.420 77 L N -0.285 120.848 121.223 -0.151 0.000 2.046 77 L HA -0.197 4.136 4.340 -0.011 0.000 0.208 77 L C 2.543 179.443 176.870 0.049 0.000 1.077 77 L CA 1.080 55.915 54.840 -0.009 0.000 0.747 77 L CB -0.712 41.343 42.059 -0.007 0.000 0.896 77 L HN 0.285 nan 8.230 nan 0.000 0.432 78 E N 0.136 120.342 120.200 0.009 0.000 2.072 78 E HA -0.249 4.095 4.350 -0.011 0.000 0.191 78 E C 2.063 178.741 176.600 0.131 0.000 0.985 78 E CA 1.073 57.526 56.400 0.089 0.000 0.801 78 E CB -0.073 29.646 29.700 0.032 0.000 0.750 78 E HN 0.523 nan 8.360 nan 0.000 0.452 79 E N -0.099 120.130 120.200 0.048 0.000 2.153 79 E HA -0.112 4.232 4.350 -0.011 0.000 0.194 79 E C 1.789 178.434 176.600 0.075 0.000 0.988 79 E CA 0.997 57.423 56.400 0.042 0.000 0.811 79 E CB -0.079 29.617 29.700 -0.007 0.000 0.746 79 E HN 0.229 nan 8.360 nan 0.000 0.466 80 G N -0.599 108.260 108.800 0.098 0.000 3.042 80 G HA2 -0.113 3.841 3.960 -0.011 0.000 0.212 80 G HA3 -0.113 3.841 3.960 -0.011 0.000 0.212 80 G C -0.199 174.811 174.900 0.184 0.000 1.166 80 G CA -0.304 44.867 45.100 0.118 0.000 0.767 80 G HN 0.167 nan 8.290 nan 0.000 0.546 81 Y N 0.414 120.765 120.300 0.085 0.000 2.326 81 Y HA 0.671 5.214 4.550 -0.011 0.000 0.337 81 Y C -1.696 174.338 175.900 0.222 0.000 1.023 81 Y CA -2.780 55.387 58.100 0.111 0.000 1.143 81 Y CB 0.716 39.219 38.460 0.072 0.000 1.183 81 Y HN -0.058 nan 8.280 nan 0.000 0.485 82 F N 5.686 125.342 119.950 -0.490 0.000 2.622 82 F HA 0.523 5.043 4.527 -0.011 0.000 0.318 82 F C 0.409 175.998 175.800 -0.351 0.000 1.135 82 F CA 0.294 57.813 58.000 -0.802 0.000 1.015 82 F CB 1.414 40.153 39.000 -0.435 0.000 1.275 82 F HN 0.870 nan 8.300 nan 0.000 0.457 83 G N 4.623 112.789 108.800 -1.057 0.000 2.950 83 G HA2 -0.293 3.661 3.960 -0.011 0.000 0.299 83 G HA3 -0.293 3.661 3.960 -0.011 0.000 0.299 83 G C 0.469 175.324 174.900 -0.074 0.000 1.310 83 G CA 0.489 45.289 45.100 -0.500 0.000 0.994 83 G HN 0.665 nan 8.290 nan 0.000 0.575 84 E N 1.461 121.670 120.200 0.014 0.000 2.624 84 E HA 0.355 4.698 4.350 -0.011 0.000 0.210 84 E C 0.099 176.766 176.600 0.112 0.000 0.997 84 E CA 0.071 56.516 56.400 0.074 0.000 0.999 84 E CB 1.064 30.795 29.700 0.053 0.000 1.040 84 E HN 0.483 nan 8.360 nan 0.000 0.469 85 E N 1.441 121.723 120.200 0.137 0.000 2.260 85 E HA 0.372 4.715 4.350 -0.011 0.000 0.266 85 E C -1.338 175.382 176.600 0.200 0.000 0.887 85 E CA -0.460 56.026 56.400 0.144 0.000 0.777 85 E CB 1.375 31.142 29.700 0.111 0.000 1.205 85 E HN 0.045 nan 8.360 nan 0.000 0.414 86 I N 5.722 126.405 120.570 0.188 0.000 2.410 86 I HA 0.399 4.562 4.170 -0.011 0.000 0.286 86 I C -0.543 175.662 176.117 0.146 0.000 1.009 86 I CA -0.580 60.841 61.300 0.201 0.000 1.111 86 I CB 1.509 39.626 38.000 0.195 0.000 1.262 86 I HN 0.422 nan 8.210 nan 0.000 0.443 87 I N 7.408 128.059 120.570 0.135 0.000 2.378 87 I HA 0.500 4.663 4.170 -0.011 0.000 0.291 87 I C -0.285 175.905 176.117 0.122 0.000 0.992 87 I CA -0.637 60.729 61.300 0.110 0.000 1.154 87 I CB 1.463 39.514 38.000 0.085 0.000 1.315 87 I HN 0.483 nan 8.210 nan 0.000 0.448 88 I N 2.886 123.541 120.570 0.142 0.000 2.785 88 I HA 0.614 4.778 4.170 -0.011 0.000 0.302 88 I C -1.118 175.097 176.117 0.164 0.000 1.069 88 I CA -0.885 60.533 61.300 0.196 0.000 1.045 88 I CB 2.105 40.304 38.000 0.333 0.000 1.236 88 I HN 0.407 nan 8.210 nan 0.000 0.429 89 K N 4.422 124.933 120.400 0.185 0.000 2.376 89 K HA 0.682 4.996 4.320 -0.011 0.000 0.257 89 K C -1.007 175.659 176.600 0.110 0.000 0.939 89 K CA -0.821 55.530 56.287 0.107 0.000 0.809 89 K CB 2.722 35.263 32.500 0.067 0.000 1.121 89 K HN 0.640 nan 8.250 nan 0.000 0.425 90 V N -0.832 119.094 119.914 0.019 0.000 2.914 90 V HA 0.396 4.510 4.120 -0.011 0.000 0.314 90 V C -0.458 175.637 176.094 0.002 0.000 1.084 90 V CA -1.073 61.197 62.300 -0.051 0.000 0.963 90 V CB 1.558 33.290 31.823 -0.153 0.000 1.025 90 V HN 0.843 nan 8.190 nan 0.000 0.432 91 H N 1.982 121.011 119.070 -0.069 0.000 2.929 91 H HA 0.229 4.779 4.556 -0.010 0.000 0.317 91 H C 1.210 176.529 175.328 -0.015 0.000 1.031 91 H CA 0.888 56.918 56.048 -0.031 0.000 1.466 91 H CB 1.146 30.892 29.762 -0.026 0.000 1.482 91 H HN 0.920 nan 8.280 nan 0.000 0.561 92 K N 2.929 123.285 120.400 -0.073 0.000 2.062 92 K HA -0.149 4.164 4.320 -0.011 0.000 0.205 92 K C 1.354 178.045 176.600 0.151 0.000 1.051 92 K CA 1.137 57.439 56.287 0.025 0.000 0.941 92 K CB 0.287 32.761 32.500 -0.043 0.000 0.719 92 K HN 0.699 nan 8.250 nan 0.000 0.440 93 Q N 0.316 120.264 119.800 0.247 0.000 2.123 93 Q HA -0.071 4.263 4.340 -0.011 0.000 0.199 93 Q C 2.236 178.400 176.000 0.274 0.000 0.966 93 Q CA 0.987 56.949 55.803 0.265 0.000 0.845 93 Q CB -0.190 28.705 28.738 0.261 0.000 0.907 93 Q HN 0.190 nan 8.270 nan 0.000 0.439 94 V N 1.399 121.485 119.914 0.288 0.000 2.453 94 V HA -0.154 3.960 4.120 -0.011 0.000 0.247 94 V C 2.391 178.540 176.094 0.092 0.000 1.048 94 V CA 1.482 63.828 62.300 0.077 0.000 1.049 94 V CB -1.047 30.731 31.823 -0.075 0.000 0.672 94 V HN 0.287 nan 8.190 nan 0.000 0.457 95 A N -0.678 122.215 122.820 0.121 0.000 1.933 95 A HA -0.278 4.036 4.320 -0.011 0.000 0.218 95 A C 2.153 179.799 177.584 0.103 0.000 1.175 95 A CA 1.975 54.059 52.037 0.079 0.000 0.628 95 A CB -0.789 18.255 19.000 0.072 0.000 0.814 95 A HN 0.637 nan 8.150 nan 0.000 0.444 96 Y N 1.000 121.319 120.300 0.033 0.000 2.274 96 Y HA -0.167 4.378 4.550 -0.010 0.000 0.290 96 Y C 2.154 178.063 175.900 0.016 0.000 1.145 96 Y CA 1.936 60.052 58.100 0.026 0.000 1.203 96 Y CB -0.031 38.448 38.460 0.032 0.000 0.984 96 Y HN 0.214 nan 8.280 nan 0.000 0.533 97 V N -2.876 117.061 119.914 0.038 0.000 3.541 97 V HA 0.433 4.546 4.120 -0.011 0.000 0.267 97 V C 1.490 177.542 176.094 -0.069 0.000 1.213 97 V CA 0.914 63.183 62.300 -0.053 0.000 1.149 97 V CB -0.362 31.476 31.823 0.025 0.000 0.822 97 V HN 0.566 nan 8.190 nan 0.000 0.462 98 G N -0.169 108.600 108.800 -0.052 0.000 2.168 98 G HA2 -0.170 3.784 3.960 -0.011 0.000 0.197 98 G HA3 -0.170 3.784 3.960 -0.011 0.000 0.197 98 G C 0.045 174.924 174.900 -0.034 0.000 0.997 98 G CA 0.107 45.178 45.100 -0.050 0.000 0.658 98 G HN 0.597 nan 8.290 nan 0.000 0.513 99 K N -0.437 119.948 120.400 -0.025 0.000 2.306 99 K HA 0.751 5.065 4.320 -0.011 0.000 0.236 99 K C -0.374 176.201 176.600 -0.042 0.000 1.013 99 K CA -0.925 55.345 56.287 -0.029 0.000 0.857 99 K CB 2.672 35.157 32.500 -0.025 0.000 1.214 99 K HN 0.002 nan 8.250 nan 0.000 0.449 100 V N 1.962 121.844 119.914 -0.053 0.000 2.427 100 V HA 0.276 4.390 4.120 -0.011 0.000 0.286 100 V C -0.382 175.617 176.094 -0.158 0.000 1.034 100 V CA -0.691 61.531 62.300 -0.130 0.000 0.893 100 V CB 1.232 33.005 31.823 -0.084 0.000 0.982 100 V HN 0.698 nan 8.190 nan 0.000 0.452 101 N N 3.320 121.887 118.700 -0.222 0.000 2.454 101 N HA 0.355 5.088 4.740 -0.011 0.000 0.291 101 N C -0.560 174.862 175.510 -0.148 0.000 1.079 101 N CA -0.456 52.513 53.050 -0.135 0.000 0.893 101 N CB 1.703 40.136 38.487 -0.089 0.000 1.512 101 N HN 0.430 nan 8.380 nan 0.000 0.497 102 F N 0.977 120.958 119.950 0.052 0.000 2.692 102 F HA 0.234 4.754 4.527 -0.011 0.000 0.303 102 F C 1.447 177.277 175.800 0.050 0.000 1.114 102 F CA -0.330 57.697 58.000 0.045 0.000 1.361 102 F CB 0.013 39.016 39.000 0.003 0.000 1.063 102 F HN 0.420 nan 8.300 nan 0.000 0.550 103 N N 1.284 120.102 118.700 0.197 0.000 2.452 103 N HA -0.053 4.680 4.740 -0.011 0.000 0.266 103 N C 0.862 176.475 175.510 0.172 0.000 1.175 103 N CA -0.007 53.141 53.050 0.163 0.000 0.945 103 N CB 0.717 39.282 38.487 0.130 0.000 1.063 103 N HN 0.050 nan 8.380 nan 0.000 0.472 104 E N 1.468 121.735 120.200 0.111 0.000 2.442 104 E HA 0.001 4.345 4.350 -0.011 0.000 0.195 104 E C -0.468 176.141 176.600 0.015 0.000 1.030 104 E CA 0.369 56.805 56.400 0.060 0.000 0.869 104 E CB 0.049 29.778 29.700 0.049 0.000 0.857 104 E HN 0.571 nan 8.360 nan 0.000 0.505 105 D N 1.032 121.455 120.400 0.038 0.000 2.545 105 D HA -0.029 4.605 4.640 -0.011 0.000 0.227 105 D C -0.730 175.555 176.300 -0.024 0.000 1.150 105 D CA 0.171 54.177 54.000 0.009 0.000 1.046 105 D CB -0.010 40.807 40.800 0.029 0.000 1.098 105 D HN -0.091 nan 8.370 nan 0.000 0.502 106 S N 3.480 119.078 115.700 -0.170 0.000 2.422 106 S HA 0.360 4.824 4.470 -0.011 0.000 0.298 106 S C -2.482 171.929 174.600 -0.315 0.000 1.118 106 S CA -1.490 56.399 58.200 -0.517 0.000 1.083 106 S CB 1.250 64.134 63.200 -0.528 0.000 0.971 106 S HN 0.142 nan 8.310 nan 0.000 0.478 107 P HA 0.049 nan 4.420 nan 0.000 0.257 107 P C -0.121 177.107 177.300 -0.120 0.000 1.162 107 P CA 0.553 63.578 63.100 -0.125 0.000 0.762 107 P CB -0.003 31.674 31.700 -0.038 0.000 0.753 108 L N 1.909 123.070 121.223 -0.103 0.000 3.730 108 L HA -0.239 4.094 4.340 -0.011 0.000 0.410 108 L C 0.820 177.741 176.870 0.084 0.000 1.234 108 L CA 0.971 55.792 54.840 -0.032 0.000 0.911 108 L CB -2.333 39.760 42.059 0.057 0.000 1.942 108 L HN 0.871 nan 8.230 nan 0.000 0.860 109 G N -2.110 106.673 108.800 -0.029 0.000 2.787 109 G HA2 -0.096 3.858 3.960 -0.011 0.000 0.685 109 G HA3 -0.096 3.858 3.960 -0.011 0.000 0.685 109 G C -2.605 172.214 174.900 -0.134 0.000 1.437 109 G CA -0.430 44.627 45.100 -0.072 0.000 0.872 109 G HN 0.212 nan 8.290 nan 0.000 0.566 110 P HA 0.565 nan 4.420 nan 0.000 0.279 110 P C 0.063 177.295 177.300 -0.113 0.000 1.276 110 P CA -0.624 62.397 63.100 -0.132 0.000 0.801 110 P CB 0.845 32.489 31.700 -0.094 0.000 1.127 111 I N 0.345 120.877 120.570 -0.063 0.000 2.331 111 I HA 0.187 4.350 4.170 -0.011 0.000 0.292 111 I C 0.381 176.487 176.117 -0.018 0.000 0.998 111 I CA -0.159 61.122 61.300 -0.032 0.000 1.267 111 I CB 0.986 38.990 38.000 0.007 0.000 1.386 111 I HN 0.106 nan 8.210 nan 0.000 0.476 112 T N 7.468 122.010 114.554 -0.021 0.000 2.733 112 T HA 0.520 4.863 4.350 -0.011 0.000 0.294 112 T C -0.003 174.717 174.700 0.033 0.000 0.956 112 T CA -0.239 61.864 62.100 0.004 0.000 0.987 112 T CB 0.475 69.331 68.868 -0.019 0.000 0.920 112 T HN 0.268 nan 8.240 nan 0.000 0.470 113 I N 3.127 123.728 120.570 0.052 0.000 2.354 113 I HA 0.294 4.458 4.170 -0.011 0.000 0.292 113 I C 0.332 176.487 176.117 0.063 0.000 0.989 113 I CA -0.557 60.775 61.300 0.054 0.000 1.188 113 I CB 1.546 39.580 38.000 0.057 0.000 1.342 113 I HN 0.466 nan 8.210 nan 0.000 0.457 114 T N 7.260 121.843 114.554 0.050 0.000 2.772 114 T HA 0.547 4.890 4.350 -0.011 0.000 0.288 114 T C -0.077 174.647 174.700 0.041 0.000 0.994 114 T CA -0.315 61.820 62.100 0.057 0.000 0.951 114 T CB 0.668 69.570 68.868 0.057 0.000 0.933 114 T HN 0.255 nan 8.240 nan 0.000 0.447 115 I N 3.740 124.342 120.570 0.054 0.000 2.315 115 I HA 0.381 4.545 4.170 -0.011 0.000 0.291 115 I C 0.657 176.827 176.117 0.088 0.000 1.006 115 I CA -0.616 60.705 61.300 0.035 0.000 1.265 115 I CB 0.901 38.920 38.000 0.033 0.000 1.387 115 I HN 0.283 nan 8.210 nan 0.000 0.475 116 R N 3.987 124.549 120.500 0.103 0.000 2.255 116 R HA 0.605 4.939 4.340 -0.011 0.000 0.326 116 R C -0.468 175.933 176.300 0.168 0.000 0.986 116 R CA -0.400 55.774 56.100 0.124 0.000 0.847 116 R CB 1.878 32.240 30.300 0.103 0.000 1.111 116 R HN 0.575 nan 8.270 nan 0.000 0.452 117 T N 1.256 115.896 114.554 0.143 0.000 3.097 117 T HA 0.212 4.556 4.350 -0.011 0.000 0.332 117 T C -0.000 174.753 174.700 0.088 0.000 1.269 117 T CA -0.714 61.470 62.100 0.141 0.000 1.076 117 T CB 1.353 70.331 68.868 0.183 0.000 1.209 117 T HN 0.459 nan 8.240 nan 0.000 0.474 118 K N 1.767 122.200 120.400 0.054 0.000 2.296 118 K HA 0.200 4.514 4.320 -0.011 0.000 0.200 118 K C 0.526 177.140 176.600 0.023 0.000 1.048 118 K CA 0.826 57.131 56.287 0.029 0.000 0.966 118 K CB 0.304 32.809 32.500 0.008 0.000 0.754 118 K HN 0.576 nan 8.250 nan 0.000 0.466 119 E N 0.859 121.074 120.200 0.025 0.000 2.969 119 E HA 0.090 4.434 4.350 -0.011 0.000 0.213 119 E C -2.098 174.514 176.600 0.020 0.000 1.107 119 E CA -1.402 55.005 56.400 0.012 0.000 1.007 119 E CB 0.928 30.624 29.700 -0.006 0.000 1.326 119 E HN 0.057 nan 8.360 nan 0.000 0.432 120 P HA -0.160 nan 4.420 nan 0.000 0.223 120 P C 1.098 178.294 177.300 -0.174 0.000 1.151 120 P CA 0.929 63.998 63.100 -0.052 0.000 0.787 120 P CB 0.536 32.218 31.700 -0.029 0.000 0.788 121 Q N 0.537 120.245 119.800 -0.153 0.000 2.062 121 Q HA -0.102 4.232 4.340 -0.011 0.000 0.196 121 Q C 2.286 178.263 176.000 -0.038 0.000 0.967 121 Q CA 1.241 56.958 55.803 -0.144 0.000 0.832 121 Q CB -0.592 28.088 28.738 -0.097 0.000 0.899 121 Q HN 0.346 nan 8.270 nan 0.000 0.442 122 K N 0.781 121.183 120.400 0.002 0.000 2.063 122 K HA -0.159 4.155 4.320 -0.011 0.000 0.208 122 K C 2.125 178.807 176.600 0.137 0.000 1.048 122 K CA 0.817 57.138 56.287 0.056 0.000 0.928 122 K CB -0.173 32.343 32.500 0.026 0.000 0.713 122 K HN 0.095 nan 8.250 nan 0.000 0.442 123 L N 1.359 122.659 121.223 0.128 0.000 1.971 123 L HA -0.233 4.101 4.340 -0.011 0.000 0.215 123 L C 2.233 179.267 176.870 0.273 0.000 1.072 123 L CA 2.029 57.018 54.840 0.248 0.000 0.758 123 L CB -0.888 41.287 42.059 0.193 0.000 0.889 123 L HN 0.454 nan 8.230 nan 0.000 0.433 124 M N -0.460 119.203 119.600 0.105 0.000 2.108 124 M HA -0.272 4.202 4.480 -0.011 0.000 0.261 124 M C 2.238 178.583 176.300 0.075 0.000 1.066 124 M CA 2.007 57.340 55.300 0.054 0.000 1.107 124 M CB -0.405 32.150 32.600 -0.074 0.000 1.356 124 M HN 0.240 nan 8.290 nan 0.000 0.406 125 K N -0.390 120.061 120.400 0.085 0.000 2.097 125 K HA -0.240 4.073 4.320 -0.011 0.000 0.206 125 K C 1.883 178.583 176.600 0.166 0.000 1.049 125 K CA 1.709 58.050 56.287 0.090 0.000 0.933 125 K CB -0.233 32.315 32.500 0.079 0.000 0.717 125 K HN 0.448 nan 8.250 nan 0.000 0.442 126 W N 1.076 122.423 121.300 0.077 0.000 2.407 126 W HA -0.089 4.565 4.660 -0.011 0.000 0.305 126 W C 1.550 178.197 176.519 0.212 0.000 1.196 126 W CA 0.801 58.232 57.345 0.145 0.000 1.311 126 W CB -0.259 29.290 29.460 0.149 0.000 1.135 126 W HN 0.012 nan 8.180 nan 0.000 0.514 127 L N 0.749 121.976 121.223 0.007 0.000 2.109 127 L HA 0.136 4.469 4.340 -0.011 0.000 0.207 127 L C 0.646 177.420 176.870 -0.159 0.000 1.086 127 L CA 1.650 56.331 54.840 -0.265 0.000 0.760 127 L CB -0.520 41.619 42.059 0.134 0.000 0.910 127 L HN 0.094 nan 8.230 nan 0.000 0.437 128 A N 0.773 123.555 122.820 -0.063 0.000 3.300 128 A HA 0.427 4.741 4.320 -0.011 0.000 0.300 128 A C -2.585 174.945 177.584 -0.091 0.000 1.099 128 A CA -0.984 50.996 52.037 -0.095 0.000 0.846 128 A CB 0.030 18.953 19.000 -0.128 0.000 1.255 128 A HN -0.003 nan 8.150 nan 0.000 0.519 129 P HA 0.070 nan 4.420 nan 0.000 0.267 129 P C -0.110 177.151 177.300 -0.065 0.000 1.200 129 P CA 0.235 63.303 63.100 -0.052 0.000 0.772 129 P CB 0.591 32.264 31.700 -0.044 0.000 0.855 130 R N 0.845 121.316 120.500 -0.049 0.000 2.756 130 R HA 0.320 4.654 4.340 -0.011 0.000 0.264 130 R C 0.822 177.092 176.300 -0.050 0.000 1.026 130 R CA 0.628 56.696 56.100 -0.053 0.000 1.121 130 R CB -0.195 30.082 30.300 -0.039 0.000 0.999 130 R HN 0.576 nan 8.270 nan 0.000 0.449 131 T N -1.260 113.262 114.554 -0.054 0.000 2.883 131 T HA 0.521 4.865 4.350 -0.011 0.000 0.301 131 T C -1.126 173.550 174.700 -0.041 0.000 1.158 131 T CA -1.205 60.866 62.100 -0.049 0.000 1.007 131 T CB 2.009 70.840 68.868 -0.060 0.000 1.186 131 T HN 0.295 nan 8.240 nan 0.000 0.499 132 K N 1.121 121.501 120.400 -0.033 0.000 2.502 132 K HA 0.461 4.775 4.320 -0.011 0.000 0.254 132 K C -0.514 176.070 176.600 -0.027 0.000 0.947 132 K CA -0.373 55.897 56.287 -0.028 0.000 0.834 132 K CB 0.236 32.724 32.500 -0.021 0.000 1.112 132 K HN 0.701 nan 8.250 nan 0.000 0.427 133 D N 4.045 124.429 120.400 -0.028 0.000 2.751 133 D HA -0.221 4.413 4.640 -0.011 0.000 0.233 133 D C 0.631 176.915 176.300 -0.027 0.000 1.149 133 D CA 1.898 55.883 54.000 -0.025 0.000 0.682 133 D CB -1.057 39.731 40.800 -0.019 0.000 1.068 133 D HN 1.050 nan 8.370 nan 0.000 0.429 134 G N -2.140 106.639 108.800 -0.035 0.000 2.253 134 G HA2 -0.344 3.609 3.960 -0.011 0.000 0.251 134 G HA3 -0.344 3.609 3.960 -0.011 0.000 0.251 134 G C 0.408 175.285 174.900 -0.038 0.000 0.998 134 G CA 0.183 45.260 45.100 -0.038 0.000 0.621 134 G HN 0.588 nan 8.290 nan 0.000 0.524 135 V N 3.118 123.013 119.914 -0.031 0.000 2.408 135 V HA 0.402 4.515 4.120 -0.011 0.000 0.267 135 V C -1.562 174.514 176.094 -0.030 0.000 1.047 135 V CA -1.407 60.877 62.300 -0.027 0.000 0.937 135 V CB 1.199 33.010 31.823 -0.019 0.000 0.999 135 V HN 0.121 nan 8.190 nan 0.000 0.472 136 P HA 0.071 nan 4.420 nan 0.000 0.264 136 P C 0.679 177.968 177.300 -0.018 0.000 1.183 136 P CA 0.321 63.403 63.100 -0.031 0.000 0.763 136 P CB 0.343 32.026 31.700 -0.029 0.000 0.807 137 I N 0.292 120.851 120.570 -0.018 0.000 3.976 137 I HA 0.348 4.511 4.170 -0.011 0.000 0.337 137 I C 0.395 176.510 176.117 -0.003 0.000 1.359 137 I CA -0.119 61.175 61.300 -0.010 0.000 1.098 137 I CB -0.162 37.830 38.000 -0.013 0.000 1.027 137 I HN 0.296 nan 8.210 nan 0.000 0.394 138 E N 0.000 120.200 120.200 0.000 0.000 2.725 138 E HA 0.000 4.344 4.350 -0.011 0.000 0.291 138 E CA 0.000 56.407 56.400 0.012 0.000 0.976 138 E CB 0.000 29.707 29.700 0.011 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440