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 3nwz_1_A DATA FIRST_RESID 10 DATA SEQUENCE IVDKXERFLS TANEEEKDVL SSIVDGLLAK QERRYATYLA SLTQIESQER DATA SEQUENCE EDGRFEVRLP IGPLVNNPLN XVHGGITATL LDTAXGQXVN RQLPDGQSAV DATA SEQUENCE TSELNIHYVK PGXGTYLRAV ASIVHQGKQR IVVEGKVYTD QGETVAXGTG DATA SEQUENCE SFFVL 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.117 176.117 0.000 0.000 1.063 10 I CA 0.000 61.300 61.300 0.000 0.000 1.566 10 I CB 0.000 38.001 38.000 0.001 0.000 1.214 11 V N -2.010 117.902 119.914 -0.004 0.000 2.594 11 V HA -0.168 3.953 4.120 0.000 0.000 0.253 11 V C 1.857 177.953 176.094 0.004 0.000 1.069 11 V CA 2.195 64.491 62.300 -0.007 0.000 1.082 11 V CB -0.541 31.274 31.823 -0.013 0.000 0.680 11 V HN 0.628 nan 8.190 nan 0.000 0.469 12 D N 1.108 121.513 120.400 0.009 0.000 2.075 12 D HA -0.150 4.490 4.640 0.000 0.000 0.196 12 D C 1.457 177.771 176.300 0.022 0.000 0.985 12 D CA 1.398 55.408 54.000 0.017 0.000 0.834 12 D CB 0.016 40.825 40.800 0.015 0.000 0.987 12 D HN 0.540 nan 8.370 nan 0.000 0.452 16 R N 0.060 120.627 120.500 0.111 0.000 2.346 16 R HA 0.198 4.539 4.340 0.000 0.000 0.225 16 R C 1.248 177.609 176.300 0.103 0.000 0.987 16 R CA 0.135 56.282 56.100 0.078 0.000 1.106 16 R CB -0.590 29.744 30.300 0.056 0.000 1.090 16 R HN -0.000 nan 8.270 nan 0.000 0.502 17 F N 0.482 120.433 119.950 0.002 0.000 2.530 17 F HA 0.216 4.743 4.527 0.000 0.000 0.292 17 F C 0.871 176.674 175.800 0.004 0.000 1.109 17 F CA 0.248 58.249 58.000 0.003 0.000 1.450 17 F CB 0.436 39.438 39.000 0.003 0.000 1.114 17 F HN -0.032 nan 8.300 nan 0.000 0.560 18 L N 0.632 121.882 121.223 0.046 0.000 2.629 18 L HA 0.183 4.523 4.340 0.000 0.000 0.230 18 L C 1.122 177.953 176.870 -0.066 0.000 1.151 18 L CA 0.451 55.271 54.840 -0.034 0.000 0.924 18 L CB -0.694 41.414 42.059 0.082 0.000 1.137 18 L HN 0.281 nan 8.230 nan 0.000 0.457 19 S N -2.735 112.919 115.700 -0.078 0.000 2.711 19 S HA 0.366 4.836 4.470 0.000 0.000 0.247 19 S C 0.562 175.113 174.600 -0.082 0.000 1.079 19 S CA 0.231 58.396 58.200 -0.057 0.000 1.050 19 S CB -0.163 63.024 63.200 -0.021 0.000 0.885 19 S HN 0.285 nan 8.310 nan 0.000 0.498 20 T N -2.458 112.010 114.554 -0.143 0.000 5.213 20 T HA 0.337 4.687 4.350 0.000 0.000 0.328 20 T C -0.120 174.438 174.700 -0.237 0.000 0.896 20 T CA 0.015 62.028 62.100 -0.145 0.000 0.504 20 T CB -0.916 67.884 68.868 -0.113 0.000 0.646 20 T HN 0.685 nan 8.240 nan 0.000 0.345 21 A N 2.980 125.618 122.820 -0.304 0.000 2.260 21 A HA 0.708 5.028 4.320 0.000 0.000 0.314 21 A C 0.501 177.961 177.584 -0.208 0.000 1.257 21 A CA -0.737 51.057 52.037 -0.406 0.000 0.871 21 A CB 0.474 19.090 19.000 -0.641 0.000 1.166 21 A HN 0.515 nan 8.150 nan 0.000 0.522 22 N N 2.346 120.954 118.700 -0.154 0.000 2.381 22 N HA 0.008 4.748 4.740 0.000 0.000 0.254 22 N C 0.351 175.829 175.510 -0.052 0.000 1.264 22 N CA -0.286 52.716 53.050 -0.080 0.000 0.942 22 N CB 0.558 39.012 38.487 -0.054 0.000 1.190 22 N HN 0.547 nan 8.380 nan 0.000 0.495 23 E N 0.536 120.721 120.200 -0.025 0.000 2.108 23 E HA -0.301 4.049 4.350 0.000 0.000 0.203 23 E C 1.356 177.964 176.600 0.013 0.000 1.022 23 E CA 1.606 58.004 56.400 -0.004 0.000 0.823 23 E CB -0.287 29.414 29.700 0.002 0.000 0.744 23 E HN 0.821 nan 8.360 nan 0.000 0.456 24 E N 0.711 120.920 120.200 0.014 0.000 2.005 24 E HA -0.214 4.136 4.350 0.000 0.000 0.198 24 E C 1.981 178.618 176.600 0.062 0.000 1.010 24 E CA 1.442 57.862 56.400 0.035 0.000 0.825 24 E CB -0.023 29.695 29.700 0.030 0.000 0.769 24 E HN 0.276 nan 8.360 nan 0.000 0.456 25 E N 0.417 120.653 120.200 0.059 0.000 2.108 25 E HA -0.265 4.085 4.350 0.000 0.000 0.203 25 E C 2.210 178.937 176.600 0.213 0.000 1.022 25 E CA 1.584 58.071 56.400 0.145 0.000 0.823 25 E CB -0.135 29.557 29.700 -0.014 0.000 0.744 25 E HN 0.225 nan 8.360 nan 0.000 0.456 26 K N 0.445 120.898 120.400 0.090 0.000 2.148 26 K HA -0.124 4.196 4.320 0.000 0.000 0.204 26 K C 1.980 178.649 176.600 0.116 0.000 1.050 26 K CA 0.969 57.331 56.287 0.124 0.000 0.942 26 K CB 0.011 32.536 32.500 0.041 0.000 0.724 26 K HN 0.149 nan 8.250 nan 0.000 0.446 27 D N 0.473 120.923 120.400 0.084 0.000 2.144 27 D HA -0.121 4.519 4.640 0.000 0.000 0.200 27 D C 1.814 178.161 176.300 0.077 0.000 0.978 27 D CA 0.854 54.895 54.000 0.068 0.000 0.833 27 D CB 0.336 41.168 40.800 0.052 0.000 0.961 27 D HN -0.094 nan 8.370 nan 0.000 0.470 28 V N 1.517 121.489 119.914 0.096 0.000 2.214 28 V HA -0.263 3.857 4.120 0.000 0.000 0.245 28 V C 2.707 178.843 176.094 0.070 0.000 1.047 28 V CA 1.457 63.807 62.300 0.084 0.000 0.998 28 V CB -0.753 31.130 31.823 0.100 0.000 0.633 28 V HN 0.228 nan 8.190 nan 0.000 0.446 29 L N 0.347 121.625 121.223 0.092 0.000 2.103 29 L HA -0.233 4.108 4.340 0.000 0.000 0.215 29 L C 2.617 179.513 176.870 0.044 0.000 1.080 29 L CA 2.493 57.357 54.840 0.040 0.000 0.764 29 L CB -1.011 41.088 42.059 0.067 0.000 0.890 29 L HN 0.393 nan 8.230 nan 0.000 0.435 30 S N -1.640 114.100 115.700 0.066 0.000 2.365 30 S HA -0.232 4.238 4.470 0.000 0.000 0.225 30 S C 2.133 176.758 174.600 0.042 0.000 1.039 30 S CA 1.795 60.026 58.200 0.053 0.000 1.033 30 S CB -0.407 62.827 63.200 0.055 0.000 0.887 30 S HN 0.682 nan 8.310 nan 0.000 0.447 31 S N 1.098 116.823 115.700 0.042 0.000 2.348 31 S HA 0.002 4.472 4.470 0.000 0.000 0.221 31 S C 1.796 176.414 174.600 0.030 0.000 1.033 31 S CA 1.432 59.654 58.200 0.037 0.000 1.010 31 S CB -0.525 62.696 63.200 0.036 0.000 0.891 31 S HN 0.517 nan 8.310 nan 0.000 0.442 32 I N 1.444 122.027 120.570 0.022 0.000 2.113 32 I HA -0.241 3.929 4.170 0.000 0.000 0.242 32 I C 2.188 178.319 176.117 0.022 0.000 1.064 32 I CA 1.258 62.565 61.300 0.013 0.000 1.320 32 I CB -0.673 37.320 38.000 -0.012 0.000 1.028 32 I HN 0.172 nan 8.210 nan 0.000 0.406 33 V N 0.591 120.518 119.914 0.021 0.000 2.287 33 V HA -0.320 3.800 4.120 0.000 0.000 0.248 33 V C 2.127 178.245 176.094 0.039 0.000 1.053 33 V CA 2.095 64.412 62.300 0.027 0.000 1.027 33 V CB -0.818 31.020 31.823 0.026 0.000 0.646 33 V HN 0.422 nan 8.190 nan 0.000 0.447 34 D N 0.778 121.202 120.400 0.040 0.000 2.104 34 D HA -0.146 4.495 4.640 0.000 0.000 0.194 34 D C 2.182 178.517 176.300 0.058 0.000 0.994 34 D CA 1.844 55.873 54.000 0.048 0.000 0.830 34 D CB -0.661 40.169 40.800 0.049 0.000 0.959 34 D HN 0.483 nan 8.370 nan 0.000 0.452 35 G N 1.625 110.456 108.800 0.050 0.000 2.639 35 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 35 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 35 G C 1.806 176.744 174.900 0.064 0.000 1.267 35 G CA 0.942 46.069 45.100 0.045 0.000 0.801 35 G HN 0.283 nan 8.290 nan 0.000 0.592 36 L N -0.352 120.921 121.223 0.083 0.000 2.151 36 L HA -0.154 4.186 4.340 0.000 0.000 0.215 36 L C 2.792 179.709 176.870 0.078 0.000 1.084 36 L CA 0.516 55.428 54.840 0.119 0.000 0.764 36 L CB -0.616 41.516 42.059 0.122 0.000 0.891 36 L HN 0.153 nan 8.230 nan 0.000 0.435 37 L N 0.047 121.308 121.223 0.062 0.000 2.072 37 L HA -0.053 4.287 4.340 0.000 0.000 0.205 37 L C 2.632 179.530 176.870 0.048 0.000 1.079 37 L CA 1.981 56.851 54.840 0.049 0.000 0.752 37 L CB -0.886 41.199 42.059 0.044 0.000 0.906 37 L HN 0.161 nan 8.230 nan 0.000 0.436 38 A N -1.387 121.476 122.820 0.072 0.000 2.119 38 A HA -0.148 4.173 4.320 0.000 0.000 0.216 38 A C 2.234 179.874 177.584 0.093 0.000 1.152 38 A CA 1.309 53.402 52.037 0.094 0.000 0.708 38 A CB -0.329 18.782 19.000 0.185 0.000 0.805 38 A HN 0.323 nan 8.150 nan 0.000 0.460 39 K N 1.082 121.513 120.400 0.052 0.000 2.001 39 K HA -0.190 4.130 4.320 0.000 0.000 0.208 39 K C 2.185 178.750 176.600 -0.058 0.000 1.048 39 K CA 2.099 58.356 56.287 -0.050 0.000 0.932 39 K CB -0.535 31.840 32.500 -0.208 0.000 0.715 39 K HN 0.666 nan 8.250 nan 0.000 0.437 40 Q N -0.045 119.743 119.800 -0.019 0.000 2.226 40 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 40 Q C 1.725 177.720 176.000 -0.009 0.000 0.975 40 Q CA 1.643 57.441 55.803 -0.008 0.000 0.866 40 Q CB -0.318 28.432 28.738 0.019 0.000 0.915 40 Q HN 0.486 nan 8.270 nan 0.000 0.440 41 E N 1.330 121.527 120.200 -0.005 0.000 2.516 41 E HA -0.092 4.258 4.350 0.000 0.000 0.199 41 E C -0.142 176.442 176.600 -0.027 0.000 1.069 41 E CA -0.062 56.330 56.400 -0.013 0.000 0.876 41 E CB 0.090 29.784 29.700 -0.011 0.000 0.843 41 E HN 0.290 nan 8.360 nan 0.000 0.530 42 R N -0.606 119.876 120.500 -0.030 0.000 3.651 42 R HA -0.198 4.142 4.340 0.000 0.000 0.292 42 R C 0.606 176.866 176.300 -0.066 0.000 1.161 42 R CA 0.717 56.793 56.100 -0.039 0.000 0.787 42 R CB -1.463 28.817 30.300 -0.034 0.000 1.249 42 R HN 0.236 nan 8.270 nan 0.000 0.476 43 R N -0.619 119.823 120.500 -0.097 0.000 2.275 43 R HA 0.044 4.384 4.340 0.000 0.000 0.199 43 R C -0.187 175.862 176.300 -0.418 0.000 0.989 43 R CA 0.894 56.850 56.100 -0.240 0.000 1.016 43 R CB 0.279 30.416 30.300 -0.271 0.000 0.918 43 R HN 0.120 nan 8.270 nan 0.000 0.473 44 Y N -1.799 118.468 120.300 -0.055 0.000 2.433 44 Y HA 0.311 4.862 4.550 0.000 0.000 0.337 44 Y C 0.531 176.376 175.900 -0.092 0.000 1.026 44 Y CA -1.022 57.041 58.100 -0.062 0.000 1.037 44 Y CB 1.784 40.202 38.460 -0.070 0.000 1.245 44 Y HN -0.191 nan 8.280 nan 0.000 0.443 45 A N 1.397 124.280 122.820 0.104 0.000 1.930 45 A HA 0.027 4.347 4.320 0.000 0.000 0.217 45 A C 1.046 178.608 177.584 -0.037 0.000 1.175 45 A CA 1.874 53.923 52.037 0.020 0.000 0.627 45 A CB -0.502 18.517 19.000 0.031 0.000 0.815 45 A HN 0.675 nan 8.150 nan 0.000 0.443 46 T N -5.781 108.757 114.554 -0.026 0.000 2.942 46 T HA 0.571 4.921 4.350 0.000 0.000 0.289 46 T C 0.497 175.100 174.700 -0.162 0.000 1.044 46 T CA -0.512 61.542 62.100 -0.076 0.000 1.023 46 T CB 0.813 69.692 68.868 0.019 0.000 1.123 46 T HN 0.174 nan 8.240 nan 0.000 0.512 47 Y N 0.143 120.431 120.300 -0.020 0.000 2.263 47 Y HA 0.052 4.602 4.550 0.000 0.000 0.292 47 Y C 2.409 178.254 175.900 -0.091 0.000 1.130 47 Y CA 0.619 58.691 58.100 -0.048 0.000 1.179 47 Y CB -0.198 38.241 38.460 -0.034 0.000 0.998 47 Y HN 0.395 nan 8.280 nan 0.000 0.532 48 L N -0.274 120.993 121.223 0.075 0.000 1.989 48 L HA -0.253 4.087 4.340 0.000 0.000 0.211 48 L C 2.458 179.272 176.870 -0.094 0.000 1.071 48 L CA 2.136 56.975 54.840 -0.000 0.000 0.749 48 L CB -1.345 40.721 42.059 0.013 0.000 0.890 48 L HN 0.301 nan 8.230 nan 0.000 0.431 49 A N -1.249 121.486 122.820 -0.141 0.000 1.877 49 A HA -0.236 4.084 4.320 0.000 0.000 0.216 49 A C 2.571 179.731 177.584 -0.707 0.000 1.186 49 A CA 2.032 53.903 52.037 -0.275 0.000 0.620 49 A CB -0.857 18.058 19.000 -0.141 0.000 0.822 49 A HN 0.493 nan 8.150 nan 0.000 0.443 50 S N -0.801 114.436 115.700 -0.773 0.000 2.370 50 S HA -0.130 4.340 4.470 0.000 0.000 0.226 50 S C 1.677 176.035 174.600 -0.403 0.000 1.033 50 S CA 1.710 59.383 58.200 -0.878 0.000 1.011 50 S CB -0.352 62.669 63.200 -0.299 0.000 0.852 50 S HN 0.278 nan 8.310 nan 0.000 0.457 51 L N 0.921 122.025 121.223 -0.199 0.000 2.492 51 L HA 0.211 4.552 4.340 0.000 0.000 0.223 51 L C 2.432 179.250 176.870 -0.085 0.000 1.132 51 L CA 1.412 56.202 54.840 -0.085 0.000 0.850 51 L CB -1.013 41.036 42.059 -0.017 0.000 0.966 51 L HN 0.361 nan 8.230 nan 0.000 0.454 52 T N -1.629 112.845 114.554 -0.134 0.000 3.022 52 T HA 0.051 4.401 4.350 0.000 0.000 0.250 52 T C 0.725 175.384 174.700 -0.068 0.000 1.060 52 T CA 0.117 62.173 62.100 -0.073 0.000 1.013 52 T CB 0.003 68.842 68.868 -0.048 0.000 0.982 52 T HN 0.413 nan 8.240 nan 0.000 0.508 53 Q N 1.208 120.915 119.800 -0.156 0.000 2.494 53 Q HA -0.161 4.180 4.340 0.000 0.000 0.272 53 Q C 0.157 176.190 176.000 0.054 0.000 1.145 53 Q CA 0.640 56.419 55.803 -0.041 0.000 0.943 53 Q CB -2.508 26.253 28.738 0.038 0.000 1.338 53 Q HN 0.849 nan 8.270 nan 0.000 0.492 54 I N -2.149 118.436 120.570 0.025 0.000 2.813 54 I HA 0.183 4.354 4.170 0.000 0.000 0.287 54 I C 0.265 176.475 176.117 0.155 0.000 1.196 54 I CA 0.287 61.642 61.300 0.092 0.000 1.421 54 I CB 0.613 38.664 38.000 0.085 0.000 1.365 54 I HN 0.042 nan 8.210 nan 0.000 0.591 55 E N 4.612 124.871 120.200 0.098 0.000 2.182 55 E HA 0.381 4.731 4.350 0.000 0.000 0.258 55 E C -1.050 175.579 176.600 0.049 0.000 0.879 55 E CA -0.609 55.832 56.400 0.068 0.000 0.754 55 E CB 1.792 31.499 29.700 0.012 0.000 1.162 55 E HN 0.814 nan 8.360 nan 0.000 0.419 56 S N 3.286 119.025 115.700 0.066 0.000 2.503 56 S HA 0.700 5.170 4.470 0.000 0.000 0.301 56 S C -0.653 173.898 174.600 -0.083 0.000 1.087 56 S CA -0.907 57.325 58.200 0.053 0.000 1.042 56 S CB 1.530 64.878 63.200 0.246 0.000 1.043 56 S HN 0.492 nan 8.310 nan 0.000 0.489 57 Q N 0.023 119.597 119.800 -0.377 0.000 2.594 57 Q HA 0.415 4.755 4.340 0.000 0.000 0.278 57 Q C -1.567 173.889 176.000 -0.906 0.000 0.961 57 Q CA -0.839 54.654 55.803 -0.515 0.000 0.844 57 Q CB 1.123 29.716 28.738 -0.243 0.000 1.475 57 Q HN 0.775 nan 8.270 nan 0.000 0.389 58 E N 1.423 121.201 120.200 -0.704 0.000 2.366 58 E HA 0.243 4.593 4.350 0.000 0.000 0.266 58 E C -0.628 175.821 176.600 -0.252 0.000 1.051 58 E CA -0.344 55.759 56.400 -0.495 0.000 0.884 58 E CB 0.934 30.554 29.700 -0.133 0.000 1.006 58 E HN 0.382 nan 8.360 nan 0.000 0.417 59 R N 2.090 122.493 120.500 -0.162 0.000 2.549 59 R HA 0.050 4.390 4.340 0.000 0.000 0.259 59 R C 0.942 177.212 176.300 -0.050 0.000 1.095 59 R CA -0.546 55.499 56.100 -0.092 0.000 1.148 59 R CB 0.453 30.718 30.300 -0.059 0.000 1.181 59 R HN 0.659 nan 8.270 nan 0.000 0.571 60 E N 1.462 121.640 120.200 -0.037 0.000 2.070 60 E HA -0.196 4.154 4.350 0.000 0.000 0.197 60 E C -0.078 176.515 176.600 -0.012 0.000 1.004 60 E CA 2.086 58.472 56.400 -0.023 0.000 0.805 60 E CB -0.403 29.286 29.700 -0.019 0.000 0.744 60 E HN 0.622 nan 8.360 nan 0.000 0.451 61 D N -1.676 118.719 120.400 -0.008 0.000 2.274 61 D HA 0.119 4.759 4.640 0.000 0.000 0.256 61 D C 1.482 177.788 176.300 0.011 0.000 1.274 61 D CA 0.443 54.445 54.000 0.003 0.000 0.998 61 D CB -0.490 40.315 40.800 0.008 0.000 1.139 61 D HN 0.120 nan 8.370 nan 0.000 0.540 62 G N -1.726 107.088 108.800 0.022 0.000 2.430 62 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 62 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 62 G C 0.638 175.577 174.900 0.065 0.000 1.146 62 G CA -0.141 44.981 45.100 0.037 0.000 0.793 62 G HN 0.311 nan 8.290 nan 0.000 0.537 63 R N -0.985 119.551 120.500 0.060 0.000 2.829 63 R HA 0.139 4.479 4.340 0.000 0.000 0.267 63 R C -0.949 175.429 176.300 0.130 0.000 0.985 63 R CA 0.159 56.314 56.100 0.092 0.000 1.128 63 R CB 0.262 30.605 30.300 0.071 0.000 1.010 63 R HN 0.208 nan 8.270 nan 0.000 0.449 64 F N -0.141 119.811 119.950 0.003 0.000 2.532 64 F HA 0.267 4.794 4.527 0.000 0.000 0.321 64 F C -0.183 175.630 175.800 0.023 0.000 1.089 64 F CA -0.563 57.439 58.000 0.004 0.000 0.926 64 F CB 1.907 40.898 39.000 -0.016 0.000 1.168 64 F HN 0.413 nan 8.300 nan 0.000 0.459 65 E N 3.659 123.703 120.200 -0.261 0.000 2.222 65 E HA 0.663 5.013 4.350 0.000 0.000 0.267 65 E C -1.919 174.676 176.600 -0.008 0.000 0.884 65 E CA -0.737 55.623 56.400 -0.067 0.000 0.764 65 E CB 1.983 31.621 29.700 -0.103 0.000 1.169 65 E HN 0.440 nan 8.360 nan 0.000 0.413 66 V N 5.208 125.181 119.914 0.099 0.000 2.524 66 V HA 0.412 4.532 4.120 0.000 0.000 0.297 66 V C -0.419 175.739 176.094 0.107 0.000 1.035 66 V CA -0.852 61.519 62.300 0.117 0.000 0.867 66 V CB 1.409 33.329 31.823 0.162 0.000 1.004 66 V HN 0.687 nan 8.190 nan 0.000 0.426 67 R N 4.717 125.266 120.500 0.082 0.000 2.668 67 R HA 0.915 5.255 4.340 0.000 0.000 0.279 67 R C -1.428 174.936 176.300 0.107 0.000 0.976 67 R CA -0.825 55.340 56.100 0.109 0.000 0.978 67 R CB 2.565 32.874 30.300 0.016 0.000 1.133 67 R HN 0.621 nan 8.270 nan 0.000 0.484 68 L N 2.473 123.792 121.223 0.160 0.000 2.439 68 L HA 0.525 4.865 4.340 0.000 0.000 0.270 68 L C -2.743 174.229 176.870 0.171 0.000 0.972 68 L CA -2.154 52.764 54.840 0.130 0.000 0.836 68 L CB 2.797 44.920 42.059 0.108 0.000 1.255 68 L HN 0.542 nan 8.230 nan 0.000 0.404 69 P HA 0.171 nan 4.420 nan 0.000 0.268 69 P C -0.842 176.533 177.300 0.124 0.000 1.204 69 P CA 0.353 63.543 63.100 0.150 0.000 0.768 69 P CB 0.525 32.282 31.700 0.095 0.000 0.842 70 I N 2.627 123.272 120.570 0.125 0.000 2.315 70 I HA 0.546 4.716 4.170 0.000 0.000 0.291 70 I C 1.041 177.199 176.117 0.069 0.000 1.006 70 I CA 0.259 61.609 61.300 0.084 0.000 1.265 70 I CB 1.134 39.170 38.000 0.061 0.000 1.387 70 I HN 0.402 nan 8.210 nan 0.000 0.475 71 G N 5.709 114.544 108.800 0.059 0.000 2.708 71 G HA2 0.449 4.409 3.960 0.000 0.000 0.289 71 G HA3 0.449 4.409 3.960 0.000 0.000 0.289 71 G C -2.615 172.314 174.900 0.048 0.000 1.416 71 G CA -0.948 44.183 45.100 0.052 0.000 0.829 71 G HN 0.258 nan 8.290 nan 0.000 0.480 72 P HA -0.081 nan 4.420 nan 0.000 0.218 72 P C 2.046 179.376 177.300 0.049 0.000 1.146 72 P CA 0.317 63.444 63.100 0.046 0.000 0.813 72 P CB 0.266 31.993 31.700 0.046 0.000 0.778 73 L N -0.919 120.332 121.223 0.047 0.000 2.191 73 L HA -0.089 4.251 4.340 0.000 0.000 0.212 73 L C 1.706 178.602 176.870 0.044 0.000 1.103 73 L CA 1.881 56.746 54.840 0.041 0.000 0.769 73 L CB -0.711 41.367 42.059 0.031 0.000 0.908 73 L HN -0.155 nan 8.230 nan 0.000 0.438 74 V N -1.035 118.912 119.914 0.054 0.000 3.644 74 V HA 0.102 4.222 4.120 0.000 0.000 0.267 74 V C 0.881 177.033 176.094 0.097 0.000 1.277 74 V CA -0.024 62.318 62.300 0.069 0.000 1.096 74 V CB -0.807 31.055 31.823 0.066 0.000 0.828 74 V HN 0.413 nan 8.190 nan 0.000 0.446 75 N N 2.099 120.845 118.700 0.078 0.000 2.381 75 N HA 0.193 4.933 4.740 0.000 0.000 0.254 75 N C -0.128 175.429 175.510 0.078 0.000 1.264 75 N CA -0.251 52.838 53.050 0.066 0.000 0.942 75 N CB 0.407 38.918 38.487 0.040 0.000 1.190 75 N HN 0.432 nan 8.380 nan 0.000 0.495 76 N N -0.004 118.707 118.700 0.017 0.000 2.563 76 N HA 0.330 5.070 4.740 0.000 0.000 0.288 76 N C -2.145 173.353 175.510 -0.021 0.000 1.246 76 N CA -1.704 51.329 53.050 -0.028 0.000 0.946 76 N CB -0.509 37.846 38.487 -0.220 0.000 1.213 76 N HN 0.200 nan 8.380 nan 0.000 0.578 77 P HA -0.154 nan 4.420 nan 0.000 0.218 77 P C 0.491 177.779 177.300 -0.020 0.000 1.150 77 P CA 1.164 64.254 63.100 -0.017 0.000 0.841 77 P CB 0.232 31.917 31.700 -0.024 0.000 0.784 78 L N -0.907 120.296 121.223 -0.034 0.000 2.912 78 L HA 0.218 4.558 4.340 0.000 0.000 0.240 78 L C 0.131 176.990 176.870 -0.018 0.000 1.262 78 L CA -0.301 54.523 54.840 -0.026 0.000 1.058 78 L CB -2.087 39.951 42.059 -0.036 0.000 1.383 78 L HN -0.005 nan 8.230 nan 0.000 0.512 82 H N 2.631 121.711 119.070 0.016 0.000 3.125 82 H HA 0.057 4.613 4.556 0.000 0.000 0.310 82 H C 1.465 176.804 175.328 0.019 0.000 0.980 82 H CA 1.418 57.468 56.048 0.002 0.000 1.422 82 H CB 1.684 31.449 29.762 0.005 0.000 1.432 82 H HN 0.943 nan 8.280 nan 0.000 0.577 83 G N 3.611 112.447 108.800 0.060 0.000 2.485 83 G HA2 -0.276 3.684 3.960 0.000 0.000 0.221 83 G HA3 -0.276 3.684 3.960 0.000 0.000 0.221 83 G C 1.644 176.733 174.900 0.314 0.000 1.115 83 G CA 0.666 45.825 45.100 0.097 0.000 0.751 83 G HN 0.702 nan 8.290 nan 0.000 0.567 84 G N 0.906 109.976 108.800 0.450 0.000 2.394 84 G HA2 -0.095 3.865 3.960 0.000 0.000 0.215 84 G HA3 -0.095 3.865 3.960 0.000 0.000 0.215 84 G C 1.613 176.580 174.900 0.111 0.000 1.165 84 G CA 0.654 45.863 45.100 0.183 0.000 0.784 84 G HN 0.316 nan 8.290 nan 0.000 0.535 85 I N 1.773 122.410 120.570 0.113 0.000 2.394 85 I HA -0.104 4.066 4.170 0.000 0.000 0.251 85 I C 2.819 179.000 176.117 0.108 0.000 1.136 85 I CA 1.288 62.637 61.300 0.082 0.000 1.425 85 I CB -1.403 36.647 38.000 0.084 0.000 1.079 85 I HN 0.112 nan 8.210 nan 0.000 0.425 86 T N 1.447 116.096 114.554 0.157 0.000 2.674 86 T HA -0.126 4.224 4.350 0.000 0.000 0.265 86 T C 2.129 176.893 174.700 0.107 0.000 1.039 86 T CA 1.642 63.830 62.100 0.146 0.000 1.150 86 T CB -0.328 68.681 68.868 0.235 0.000 0.864 86 T HN 0.441 nan 8.240 nan 0.000 0.427 87 A N 1.509 124.412 122.820 0.140 0.000 1.865 87 A HA -0.160 4.160 4.320 0.000 0.000 0.217 87 A C 2.571 180.194 177.584 0.065 0.000 1.191 87 A CA 2.253 54.342 52.037 0.087 0.000 0.623 87 A CB -1.447 17.626 19.000 0.122 0.000 0.826 87 A HN 0.472 nan 8.150 nan 0.000 0.444 88 T N -0.068 114.526 114.554 0.066 0.000 2.849 88 T HA -0.140 4.210 4.350 0.000 0.000 0.270 88 T C 1.750 176.486 174.700 0.061 0.000 1.066 88 T CA 1.523 63.654 62.100 0.052 0.000 1.130 88 T CB -0.310 68.579 68.868 0.035 0.000 0.864 88 T HN 0.314 nan 8.240 nan 0.000 0.481 89 L N 0.539 121.802 121.223 0.066 0.000 2.023 89 L HA 0.188 4.529 4.340 0.000 0.000 0.205 89 L C 2.197 179.112 176.870 0.075 0.000 1.073 89 L CA 1.406 56.290 54.840 0.073 0.000 0.745 89 L CB -0.713 41.390 42.059 0.074 0.000 0.900 89 L HN 0.204 nan 8.230 nan 0.000 0.435 90 L N -0.332 120.926 121.223 0.058 0.000 2.013 90 L HA -0.303 4.037 4.340 0.000 0.000 0.212 90 L C 2.303 179.229 176.870 0.094 0.000 1.073 90 L CA 2.094 56.966 54.840 0.054 0.000 0.753 90 L CB -0.496 41.574 42.059 0.018 0.000 0.890 90 L HN 0.470 nan 8.230 nan 0.000 0.432 91 D N -1.142 119.319 120.400 0.102 0.000 2.133 91 D HA -0.208 4.432 4.640 0.000 0.000 0.195 91 D C 1.887 178.287 176.300 0.165 0.000 0.997 91 D CA 1.996 56.089 54.000 0.154 0.000 0.840 91 D CB 0.121 40.977 40.800 0.093 0.000 0.947 91 D HN 0.221 nan 8.370 nan 0.000 0.452 92 T N 0.297 114.918 114.554 0.112 0.000 2.708 92 T HA 0.005 4.355 4.350 0.000 0.000 0.266 92 T C 1.123 175.871 174.700 0.080 0.000 1.037 92 T CA 1.062 63.219 62.100 0.096 0.000 1.146 92 T CB -0.575 68.347 68.868 0.089 0.000 0.865 92 T HN 0.365 nan 8.240 nan 0.000 0.435 99 N N 0.944 119.493 118.700 -0.251 0.000 2.364 99 N HA -0.069 4.671 4.740 0.000 0.000 0.183 99 N C 1.648 177.072 175.510 -0.143 0.000 1.022 99 N CA 1.048 54.000 53.050 -0.164 0.000 0.883 99 N CB -0.076 38.331 38.487 -0.134 0.000 0.965 99 N HN 0.426 nan 8.380 nan 0.000 0.438 100 R N 0.475 120.864 120.500 -0.185 0.000 2.193 100 R HA 0.085 4.425 4.340 0.000 0.000 0.213 100 R C 0.724 176.984 176.300 -0.066 0.000 1.055 100 R CA 0.543 56.582 56.100 -0.102 0.000 0.995 100 R CB 0.260 30.515 30.300 -0.074 0.000 0.893 100 R HN 0.227 nan 8.270 nan 0.000 0.459 101 Q N 0.222 119.967 119.800 -0.093 0.000 2.222 101 Q HA 0.243 4.584 4.340 0.000 0.000 0.206 101 Q C -0.174 175.781 176.000 -0.075 0.000 0.877 101 Q CA 0.180 55.939 55.803 -0.074 0.000 0.958 101 Q CB 0.668 29.355 28.738 -0.086 0.000 1.075 101 Q HN 0.243 nan 8.270 nan 0.000 0.483 102 L N 1.018 122.198 121.223 -0.072 0.000 2.362 102 L HA 0.472 4.812 4.340 0.000 0.000 0.271 102 L C -2.147 174.696 176.870 -0.045 0.000 1.002 102 L CA -2.046 52.757 54.840 -0.063 0.000 0.818 102 L CB 1.543 43.563 42.059 -0.066 0.000 1.298 102 L HN -0.136 nan 8.230 nan 0.000 0.420 103 P HA -0.033 nan 4.420 nan 0.000 0.270 103 P C -0.094 177.192 177.300 -0.023 0.000 1.216 103 P CA -0.084 62.999 63.100 -0.028 0.000 0.788 103 P CB 0.658 32.341 31.700 -0.027 0.000 0.883 104 D N 0.450 120.840 120.400 -0.017 0.000 2.144 104 D HA -0.063 4.578 4.640 0.000 0.000 0.199 104 D C 1.679 177.973 176.300 -0.010 0.000 0.984 104 D CA 1.470 55.462 54.000 -0.012 0.000 0.834 104 D CB -0.561 40.234 40.800 -0.009 0.000 0.955 104 D HN 0.495 nan 8.370 nan 0.000 0.465 105 G N -0.005 108.789 108.800 -0.010 0.000 3.474 105 G HA2 0.139 4.099 3.960 0.000 0.000 0.269 105 G HA3 0.139 4.099 3.960 0.000 0.000 0.269 105 G C 0.103 174.999 174.900 -0.008 0.000 1.339 105 G CA -0.105 44.991 45.100 -0.006 0.000 1.258 105 G HN 0.108 nan 8.290 nan 0.000 0.560 106 Q N -0.639 119.154 119.800 -0.011 0.000 2.462 106 Q HA 0.588 4.928 4.340 0.000 0.000 0.285 106 Q C -0.969 175.026 176.000 -0.009 0.000 1.035 106 Q CA -0.748 55.048 55.803 -0.012 0.000 0.799 106 Q CB 2.551 31.273 28.738 -0.027 0.000 1.452 106 Q HN 0.349 nan 8.270 nan 0.000 0.404 107 S N -0.560 115.140 115.700 0.001 0.000 2.656 107 S HA 0.962 5.432 4.470 0.000 0.000 0.273 107 S C -1.561 173.060 174.600 0.035 0.000 1.168 107 S CA -0.672 57.537 58.200 0.014 0.000 0.817 107 S CB 1.905 65.122 63.200 0.029 0.000 1.146 107 S HN 0.775 nan 8.310 nan 0.000 0.475 108 A N 0.279 123.140 122.820 0.068 0.000 2.515 108 A HA 0.864 5.184 4.320 0.000 0.000 0.298 108 A C -0.681 177.035 177.584 0.219 0.000 1.059 108 A CA -0.472 51.650 52.037 0.141 0.000 0.698 108 A CB 1.548 20.625 19.000 0.129 0.000 1.289 108 A HN 2.125 nan 8.150 nan 0.000 0.404 109 V N -0.732 119.327 119.914 0.242 0.000 2.656 109 V HA 0.723 4.843 4.120 0.000 0.000 0.307 109 V C -0.019 176.060 176.094 -0.026 0.000 1.051 109 V CA -0.529 61.860 62.300 0.147 0.000 0.893 109 V CB 1.162 33.041 31.823 0.094 0.000 0.999 109 V HN 0.860 nan 8.190 nan 0.000 0.426 110 T N 3.809 118.188 114.554 -0.292 0.000 2.738 110 T HA 0.043 4.394 4.350 0.000 0.000 0.277 110 T C 1.137 175.601 174.700 -0.393 0.000 0.981 110 T CA 1.352 62.989 62.100 -0.772 0.000 1.211 110 T CB 0.600 69.139 68.868 -0.549 0.000 0.932 110 T HN 1.094 nan 8.240 nan 0.000 0.522 111 S N 2.993 118.478 115.700 -0.358 0.000 2.370 111 S HA 0.125 4.595 4.470 0.000 0.000 0.214 111 S C 0.462 174.982 174.600 -0.134 0.000 1.033 111 S CA 0.333 58.451 58.200 -0.135 0.000 0.941 111 S CB 0.250 63.464 63.200 0.022 0.000 0.886 111 S HN 0.647 nan 8.310 nan 0.000 0.521 112 E N -0.115 120.006 120.200 -0.133 0.000 2.263 112 E HA 0.732 5.082 4.350 0.000 0.000 0.264 112 E C -1.603 174.937 176.600 -0.100 0.000 0.923 112 E CA -0.549 55.804 56.400 -0.078 0.000 0.802 112 E CB 2.009 31.701 29.700 -0.013 0.000 1.228 112 E HN 0.278 nan 8.360 nan 0.000 0.417 113 L N 2.052 123.243 121.223 -0.053 0.000 2.526 113 L HA 0.581 4.921 4.340 0.000 0.000 0.263 113 L C -1.958 174.909 176.870 -0.005 0.000 0.943 113 L CA -0.302 54.520 54.840 -0.029 0.000 0.859 113 L CB 1.887 43.917 42.059 -0.048 0.000 1.313 113 L HN 0.463 nan 8.230 nan 0.000 0.406 114 N N 4.919 123.628 118.700 0.015 0.000 2.260 114 N HA 0.708 5.448 4.740 0.000 0.000 0.293 114 N C -1.758 173.757 175.510 0.008 0.000 1.058 114 N CA -0.226 52.833 53.050 0.015 0.000 0.824 114 N CB 2.225 40.751 38.487 0.064 0.000 1.551 114 N HN 0.636 nan 8.380 nan 0.000 0.475 115 I N 1.735 122.261 120.570 -0.073 0.000 2.722 115 I HA 0.305 4.475 4.170 0.000 0.000 0.295 115 I C -0.871 175.058 176.117 -0.314 0.000 1.161 115 I CA -0.704 60.500 61.300 -0.160 0.000 1.032 115 I CB 2.538 40.364 38.000 -0.290 0.000 1.244 115 I HN 0.332 nan 8.210 nan 0.000 0.421 116 H N 4.647 123.563 119.070 -0.257 0.000 2.646 116 H HA 0.354 4.910 4.556 0.000 0.000 0.328 116 H C -1.446 173.736 175.328 -0.243 0.000 0.998 116 H CA -0.574 55.383 56.048 -0.152 0.000 1.225 116 H CB 1.729 31.450 29.762 -0.067 0.000 1.457 116 H HN 0.415 nan 8.280 nan 0.000 0.505 117 Y N 1.802 122.130 120.300 0.047 0.000 2.335 117 Y HA 0.039 4.589 4.550 0.000 0.000 0.331 117 Y C 1.100 177.026 175.900 0.042 0.000 1.094 117 Y CA -0.060 58.059 58.100 0.031 0.000 1.253 117 Y CB 1.117 39.579 38.460 0.003 0.000 1.203 117 Y HN 0.371 nan 8.280 nan 0.000 0.508 118 V N 1.723 121.729 119.914 0.153 0.000 3.001 118 V HA 0.178 4.299 4.120 0.000 0.000 0.228 118 V C 0.017 176.167 176.094 0.092 0.000 1.204 118 V CA 0.263 62.625 62.300 0.103 0.000 1.247 118 V CB 0.378 32.239 31.823 0.063 0.000 1.093 118 V HN 0.528 nan 8.190 nan 0.000 0.504 119 K N 0.459 120.912 120.400 0.087 0.000 2.375 119 K HA 0.487 4.807 4.320 0.000 0.000 0.249 119 K C -2.836 173.807 176.600 0.071 0.000 0.942 119 K CA -1.938 54.389 56.287 0.067 0.000 0.806 119 K CB 2.125 34.657 32.500 0.053 0.000 1.227 119 K HN 0.061 nan 8.250 nan 0.000 0.430 120 P HA -0.034 nan 4.420 nan 0.000 0.263 120 P C -0.124 177.198 177.300 0.036 0.000 1.195 120 P CA 0.133 63.253 63.100 0.033 0.000 0.762 120 P CB 0.529 32.235 31.700 0.010 0.000 0.799 124 T N -2.303 112.216 114.554 -0.058 0.000 3.037 124 T HA 0.475 4.825 4.350 0.000 0.000 0.251 124 T C 0.376 175.169 174.700 0.155 0.000 1.079 124 T CA 1.495 63.630 62.100 0.058 0.000 1.067 124 T CB -0.297 68.654 68.868 0.139 0.000 0.948 124 T HN 1.652 nan 8.240 nan 0.000 0.496 125 Y N -1.055 119.272 120.300 0.044 0.000 2.662 125 Y HA 0.655 5.205 4.550 0.000 0.000 0.334 125 Y C -2.104 173.832 175.900 0.059 0.000 1.185 125 Y CA -1.972 56.157 58.100 0.049 0.000 1.074 125 Y CB 0.773 39.260 38.460 0.045 0.000 1.330 125 Y HN -0.061 nan 8.280 nan 0.000 0.458 126 L N 2.869 124.233 121.223 0.235 0.000 2.334 126 L HA 0.673 5.013 4.340 0.000 0.000 0.272 126 L C -0.364 176.692 176.870 0.309 0.000 1.020 126 L CA -1.133 53.804 54.840 0.162 0.000 0.812 126 L CB 2.100 44.225 42.059 0.111 0.000 1.264 126 L HN 0.807 nan 8.230 nan 0.000 0.439 127 R N 1.656 122.304 120.500 0.246 0.000 2.467 127 R HA 0.546 4.886 4.340 0.000 0.000 0.299 127 R C -1.028 175.377 176.300 0.175 0.000 1.120 127 R CA -0.373 55.890 56.100 0.272 0.000 0.940 127 R CB 1.592 32.120 30.300 0.380 0.000 1.161 127 R HN 0.762 nan 8.270 nan 0.000 0.506 128 A N 3.342 126.232 122.820 0.117 0.000 2.309 128 A HA 0.559 4.879 4.320 0.000 0.000 0.298 128 A C -0.546 177.092 177.584 0.091 0.000 1.165 128 A CA -0.417 51.651 52.037 0.052 0.000 0.821 128 A CB 1.190 20.221 19.000 0.053 0.000 1.102 128 A HN 0.403 nan 8.150 nan 0.000 0.500 129 V N 1.756 121.708 119.914 0.062 0.000 2.483 129 V HA 0.684 4.804 4.120 0.000 0.000 0.297 129 V C 0.325 176.472 176.094 0.087 0.000 1.027 129 V CA -0.260 62.109 62.300 0.115 0.000 0.855 129 V CB 1.187 33.127 31.823 0.195 0.000 0.995 129 V HN 1.220 nan 8.190 nan 0.000 0.424 130 A N 3.725 126.614 122.820 0.114 0.000 2.356 130 A HA 0.999 5.320 4.320 0.000 0.000 0.323 130 A C -0.100 177.532 177.584 0.080 0.000 1.119 130 A CA -0.391 51.695 52.037 0.082 0.000 0.790 130 A CB 1.827 20.866 19.000 0.064 0.000 1.273 130 A HN 1.243 nan 8.150 nan 0.000 0.452 131 S N 1.234 116.960 115.700 0.044 0.000 2.548 131 S HA 0.643 5.114 4.470 0.000 0.000 0.276 131 S C -0.632 173.973 174.600 0.008 0.000 1.129 131 S CA -0.589 57.632 58.200 0.034 0.000 0.931 131 S CB 0.596 63.821 63.200 0.043 0.000 1.068 131 S HN 0.627 nan 8.310 nan 0.000 0.480 132 I N 3.055 123.621 120.570 -0.007 0.000 2.648 132 I HA 0.076 4.246 4.170 0.000 0.000 0.284 132 I C 0.698 176.824 176.117 0.016 0.000 1.153 132 I CA -0.270 61.019 61.300 -0.019 0.000 1.426 132 I CB 0.945 38.920 38.000 -0.041 0.000 1.381 132 I HN 0.609 nan 8.210 nan 0.000 0.571 133 V N 4.258 124.196 119.914 0.041 0.000 3.523 133 V HA 0.094 4.214 4.120 0.000 0.000 0.255 133 V C -0.116 176.061 176.094 0.139 0.000 1.226 133 V CA 0.472 62.815 62.300 0.071 0.000 1.092 133 V CB -0.348 31.517 31.823 0.070 0.000 0.817 133 V HN 0.831 nan 8.190 nan 0.000 0.458 134 H N -0.140 118.927 119.070 -0.005 0.000 3.112 134 H HA 0.464 5.020 4.556 0.001 0.000 0.347 134 H C -1.063 174.254 175.328 -0.017 0.000 1.188 134 H CA -0.600 55.444 56.048 -0.007 0.000 1.240 134 H CB 1.501 31.265 29.762 0.002 0.000 1.920 134 H HN 0.072 nan 8.280 nan 0.000 0.535 135 Q N 3.769 123.188 119.800 -0.635 0.000 2.932 135 Q HA 0.457 4.797 4.340 0.000 0.000 0.248 135 Q C -0.547 175.110 176.000 -0.572 0.000 0.982 135 Q CA -0.514 55.009 55.803 -0.467 0.000 0.730 135 Q CB 0.726 29.324 28.738 -0.234 0.000 1.249 135 Q HN 0.873 nan 8.270 nan 0.000 0.476 136 G N 1.060 109.516 108.800 -0.573 0.000 2.543 136 G HA2 0.188 4.148 3.960 0.000 0.000 0.290 136 G HA3 0.188 4.148 3.960 0.000 0.000 0.290 136 G C 0.200 174.995 174.900 -0.175 0.000 1.310 136 G CA -0.368 44.561 45.100 -0.284 0.000 1.025 136 G HN 0.526 nan 8.290 nan 0.000 0.502 137 K N -0.560 119.770 120.400 -0.117 0.000 2.374 137 K HA 0.015 4.335 4.320 0.000 0.000 0.196 137 K C 2.246 178.755 176.600 -0.152 0.000 1.023 137 K CA 0.175 56.392 56.287 -0.116 0.000 1.103 137 K CB 0.426 32.879 32.500 -0.079 0.000 0.848 137 K HN 0.677 nan 8.250 nan 0.000 0.528 138 Q N 0.949 120.657 119.800 -0.154 0.000 2.159 138 Q HA 0.005 4.345 4.340 0.000 0.000 0.194 138 Q C 0.734 176.514 176.000 -0.367 0.000 0.968 138 Q CA 0.332 55.999 55.803 -0.227 0.000 0.837 138 Q CB 0.056 28.739 28.738 -0.092 0.000 0.920 138 Q HN 0.075 nan 8.270 nan 0.000 0.485 139 R N -0.480 119.914 120.500 -0.177 0.000 2.774 139 R HA 0.689 5.029 4.340 0.000 0.000 0.272 139 R C -1.545 174.740 176.300 -0.026 0.000 1.000 139 R CA -0.744 55.296 56.100 -0.101 0.000 0.906 139 R CB 1.512 31.830 30.300 0.030 0.000 1.227 139 R HN 0.111 nan 8.270 nan 0.000 0.468 140 I N 2.612 123.203 120.570 0.035 0.000 2.410 140 I HA 0.283 4.453 4.170 0.000 0.000 0.286 140 I C -0.637 175.547 176.117 0.112 0.000 1.009 140 I CA -1.263 60.044 61.300 0.011 0.000 1.111 140 I CB 2.245 40.202 38.000 -0.071 0.000 1.262 140 I HN 0.361 nan 8.210 nan 0.000 0.443 141 V N 7.387 127.374 119.914 0.122 0.000 2.432 141 V HA 0.412 4.532 4.120 0.000 0.000 0.275 141 V C -0.001 176.145 176.094 0.088 0.000 1.043 141 V CA -0.386 62.005 62.300 0.152 0.000 0.925 141 V CB 1.801 33.726 31.823 0.171 0.000 0.985 141 V HN 0.500 nan 8.190 nan 0.000 0.466 142 V N 5.177 125.143 119.914 0.088 0.000 3.141 142 V HA 0.847 4.967 4.120 0.000 0.000 0.312 142 V C -0.877 175.255 176.094 0.062 0.000 1.157 142 V CA -0.421 61.893 62.300 0.023 0.000 1.041 142 V CB 2.395 34.157 31.823 -0.101 0.000 1.071 142 V HN 1.082 nan 8.190 nan 0.000 0.441 143 E N 2.467 122.691 120.200 0.039 0.000 2.383 143 E HA 0.835 5.185 4.350 0.000 0.000 0.275 143 E C -0.731 175.888 176.600 0.031 0.000 0.918 143 E CA -0.618 55.807 56.400 0.042 0.000 0.764 143 E CB 2.319 32.038 29.700 0.033 0.000 1.252 143 E HN 1.152 nan 8.360 nan 0.000 0.449 144 G N 1.079 109.890 108.800 0.019 0.000 2.649 144 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 144 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 144 G C -1.605 173.259 174.900 -0.060 0.000 1.426 144 G CA -0.868 44.231 45.100 -0.000 0.000 0.794 144 G HN 0.394 nan 8.290 nan 0.000 0.483 145 K N -0.674 119.648 120.400 -0.131 0.000 2.508 145 K HA 0.660 4.980 4.320 0.000 0.000 0.260 145 K C -1.362 174.954 176.600 -0.473 0.000 0.949 145 K CA -0.777 55.312 56.287 -0.330 0.000 0.834 145 K CB 3.154 35.378 32.500 -0.459 0.000 1.365 145 K HN 0.297 nan 8.250 nan 0.000 0.437 146 V N 2.720 122.330 119.914 -0.507 0.000 2.495 146 V HA 0.462 4.582 4.120 0.000 0.000 0.298 146 V C -1.234 174.586 176.094 -0.457 0.000 1.031 146 V CA -0.760 61.328 62.300 -0.353 0.000 0.871 146 V CB 0.880 32.621 31.823 -0.136 0.000 0.988 146 V HN 0.621 nan 8.190 nan 0.000 0.432 147 Y N 1.397 121.719 120.300 0.037 0.000 2.524 147 Y HA 0.603 5.153 4.550 0.000 0.000 0.344 147 Y C 0.952 176.837 175.900 -0.025 0.000 1.012 147 Y CA -0.969 57.139 58.100 0.015 0.000 1.068 147 Y CB 2.190 40.665 38.460 0.026 0.000 1.249 147 Y HN 0.731 nan 8.280 nan 0.000 0.468 148 T N -3.229 111.392 114.554 0.112 0.000 2.771 148 T HA 0.080 4.430 4.350 0.000 0.000 0.290 148 T C 0.489 175.081 174.700 -0.179 0.000 1.005 148 T CA -0.457 61.607 62.100 -0.061 0.000 0.944 148 T CB 0.533 69.375 68.868 -0.045 0.000 1.147 148 T HN 0.667 nan 8.240 nan 0.000 0.534 149 D N -0.732 119.425 120.400 -0.406 0.000 2.352 149 D HA -0.001 4.639 4.640 0.000 0.000 0.232 149 D C 1.362 177.580 176.300 -0.137 0.000 1.055 149 D CA 0.278 53.993 54.000 -0.475 0.000 0.891 149 D CB -0.110 40.287 40.800 -0.671 0.000 0.897 149 D HN 0.369 nan 8.370 nan 0.000 0.529 150 Q N -0.561 119.187 119.800 -0.088 0.000 2.378 150 Q HA 0.250 4.590 4.340 0.000 0.000 0.229 150 Q C 1.553 177.531 176.000 -0.036 0.000 0.882 150 Q CA 0.974 56.752 55.803 -0.041 0.000 0.936 150 Q CB 1.058 29.779 28.738 -0.030 0.000 1.092 150 Q HN 0.474 nan 8.270 nan 0.000 0.535 151 G N 1.152 109.933 108.800 -0.032 0.000 2.192 151 G HA2 -0.205 3.755 3.960 0.000 0.000 0.193 151 G HA3 -0.205 3.755 3.960 0.000 0.000 0.193 151 G C -0.219 174.681 174.900 0.000 0.000 0.999 151 G CA -0.175 44.870 45.100 -0.093 0.000 0.659 151 G HN 0.282 nan 8.290 nan 0.000 0.503 152 E N 1.289 121.528 120.200 0.065 0.000 2.392 152 E HA 0.442 4.793 4.350 0.000 0.000 0.264 152 E C 0.138 176.875 176.600 0.227 0.000 1.024 152 E CA 0.436 56.900 56.400 0.107 0.000 0.903 152 E CB 0.602 30.337 29.700 0.058 0.000 0.963 152 E HN 0.091 nan 8.360 nan 0.000 0.432 153 T N 3.005 117.693 114.554 0.225 0.000 2.738 153 T HA 0.064 4.414 4.350 0.000 0.000 0.294 153 T C 1.204 175.941 174.700 0.061 0.000 0.914 153 T CA -0.416 61.794 62.100 0.183 0.000 1.052 153 T CB 0.615 69.572 68.868 0.148 0.000 0.897 153 T HN 0.225 nan 8.240 nan 0.000 0.522 154 V N 2.413 122.340 119.914 0.021 0.000 2.379 154 V HA 0.169 4.289 4.120 0.000 0.000 0.245 154 V C 1.229 177.329 176.094 0.010 0.000 1.044 154 V CA 1.718 64.036 62.300 0.030 0.000 1.036 154 V CB -0.581 31.261 31.823 0.030 0.000 0.664 154 V HN 1.003 nan 8.190 nan 0.000 0.453 158 T N -2.446 112.147 114.554 0.066 0.000 2.916 158 T HA 0.883 5.233 4.350 0.000 0.000 0.292 158 T C 0.005 174.768 174.700 0.106 0.000 1.064 158 T CA -0.279 61.869 62.100 0.079 0.000 1.011 158 T CB 2.274 71.184 68.868 0.071 0.000 1.152 158 T HN 1.990 nan 8.240 nan 0.000 0.510 159 G N 0.012 108.912 108.800 0.168 0.000 2.753 159 G HA2 0.517 4.477 3.960 0.000 0.000 0.295 159 G HA3 0.517 4.477 3.960 0.000 0.000 0.295 159 G C -1.148 173.953 174.900 0.335 0.000 1.437 159 G CA -0.666 44.571 45.100 0.227 0.000 1.094 159 G HN 0.841 nan 8.290 nan 0.000 0.540 160 S N 1.105 116.915 115.700 0.184 0.000 2.489 160 S HA 0.820 5.290 4.470 0.000 0.000 0.291 160 S C -0.850 173.864 174.600 0.191 0.000 1.151 160 S CA -0.605 57.740 58.200 0.242 0.000 1.082 160 S CB 0.382 63.663 63.200 0.136 0.000 1.019 160 S HN 0.320 nan 8.310 nan 0.000 0.492 161 F N 3.363 123.346 119.950 0.055 0.000 2.520 161 F HA 0.496 5.023 4.527 0.000 0.000 0.322 161 F C -0.326 175.521 175.800 0.079 0.000 1.103 161 F CA -1.046 56.993 58.000 0.066 0.000 0.926 161 F CB 1.378 40.389 39.000 0.019 0.000 1.154 161 F HN 0.531 nan 8.300 nan 0.000 0.453 162 F N 3.295 123.316 119.950 0.118 0.000 2.411 162 F HA 0.534 5.061 4.527 0.000 0.000 0.350 162 F C -0.256 175.591 175.800 0.078 0.000 1.114 162 F CA -0.684 57.359 58.000 0.071 0.000 1.135 162 F CB 0.815 39.828 39.000 0.022 0.000 1.120 162 F HN 0.053 nan 8.300 nan 0.000 0.495 163 V N 7.012 126.699 119.914 -0.379 0.000 2.583 163 V HA 0.254 4.374 4.120 0.000 0.000 0.287 163 V C 0.367 176.406 176.094 -0.091 0.000 1.051 163 V CA -0.459 61.725 62.300 -0.193 0.000 1.010 163 V CB 1.010 32.688 31.823 -0.243 0.000 0.988 163 V HN 0.612 nan 8.190 nan 0.000 0.478 164 L N 0.000 121.236 121.223 0.021 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.881 54.840 0.068 0.000 0.813 164 L CB 0.000 42.114 42.059 0.092 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502