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 3del_1_B DATA FIRST_RESID 34 DATA SEQUENCE EKFIVGTNAT YPPFEFVDKR GEVVGFDIDL AREISNKLGK TLDVREFSFD DATA SEQUENCE ALILNLKQHR IDAVITGMSI TPSRLKEILM IPYYGEEIKH LVLVFKGENK DATA SEQUENCE HPLPLTQYRS VAVQTGTYQE AYLQSLSEVH IRSFDSTLEV LMEVMHGKSP DATA SEQUENCE VAVLEPSIAQ VVLKDFPALS TATIDLPEDQ WVLGYGIGVA SDRPALALKI DATA SEQUENCE EAAVQEIRKE GVLAELEQKW GLNNLEHHHH HH 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.630 176.600 0.050 0.000 1.382 34 E CA 0.000 56.418 56.400 0.030 0.000 0.976 34 E CB 0.000 29.717 29.700 0.029 0.000 0.812 35 K N 0.845 121.282 120.400 0.062 0.000 2.123 35 K HA 0.420 4.740 4.320 0.000 0.000 0.259 35 K C -0.576 176.119 176.600 0.159 0.000 0.960 35 K CA -0.494 55.845 56.287 0.087 0.000 0.872 35 K CB 1.368 33.899 32.500 0.052 0.000 1.079 35 K HN 0.353 nan 8.250 nan 0.000 0.440 36 F N 4.198 124.146 119.950 -0.002 0.000 2.308 36 F HA 0.371 4.898 4.527 0.000 0.000 0.370 36 F C -0.488 175.314 175.800 0.005 0.000 1.100 36 F CA -0.963 57.036 58.000 -0.002 0.000 1.108 36 F CB 0.374 39.369 39.000 -0.009 0.000 1.293 36 F HN 0.336 nan 8.300 nan 0.000 0.478 37 I N 7.110 127.514 120.570 -0.278 0.000 2.325 37 I HA 0.268 4.438 4.170 0.000 0.000 0.291 37 I C -0.713 175.137 176.117 -0.444 0.000 1.019 37 I CA -0.734 60.412 61.300 -0.257 0.000 1.302 37 I CB 1.133 39.076 38.000 -0.094 0.000 1.401 37 I HN 0.225 nan 8.210 nan 0.000 0.485 38 V N 5.483 125.182 119.914 -0.360 0.000 2.417 38 V HA 0.547 4.667 4.120 0.000 0.000 0.291 38 V C 0.603 176.647 176.094 -0.082 0.000 1.024 38 V CA -0.598 61.512 62.300 -0.316 0.000 0.861 38 V CB 1.610 33.240 31.823 -0.322 0.000 0.985 38 V HN 0.882 nan 8.190 nan 0.000 0.436 39 G N 2.025 110.802 108.800 -0.039 0.000 2.332 39 G HA2 0.576 4.536 3.960 0.000 0.000 0.310 39 G HA3 0.576 4.536 3.960 0.000 0.000 0.310 39 G C -0.436 174.520 174.900 0.094 0.000 1.123 39 G CA -0.172 44.996 45.100 0.114 0.000 0.873 39 G HN 0.669 nan 8.290 nan 0.000 0.460 40 T N 0.085 114.749 114.554 0.183 0.000 2.864 40 T HA 0.477 4.827 4.350 0.000 0.000 0.299 40 T C -1.146 173.666 174.700 0.188 0.000 1.166 40 T CA -0.786 61.400 62.100 0.144 0.000 1.007 40 T CB 1.739 70.662 68.868 0.092 0.000 1.219 40 T HN 0.530 nan 8.240 nan 0.000 0.506 41 N N 1.623 120.450 118.700 0.211 0.000 2.564 41 N HA 0.564 5.304 4.740 0.000 0.000 0.248 41 N C -0.327 175.330 175.510 0.245 0.000 0.986 41 N CA -0.482 52.709 53.050 0.235 0.000 0.921 41 N CB 1.122 39.794 38.487 0.308 0.000 1.136 41 N HN 0.693 nan 8.380 nan 0.000 0.509 42 A N 2.994 125.920 122.820 0.177 0.000 3.051 42 A HA 0.197 4.517 4.320 0.000 0.000 0.257 42 A C 0.816 178.527 177.584 0.212 0.000 1.785 42 A CA 0.096 52.236 52.037 0.171 0.000 1.420 42 A CB -1.038 18.018 19.000 0.093 0.000 1.063 42 A HN 0.709 nan 8.150 nan 0.000 0.630 43 T N -3.576 111.139 114.554 0.269 0.000 3.275 43 T HA 0.241 4.591 4.350 0.000 0.000 0.298 43 T C -0.433 174.406 174.700 0.232 0.000 0.988 43 T CA -0.169 62.063 62.100 0.219 0.000 0.936 43 T CB -0.166 68.816 68.868 0.190 0.000 1.159 43 T HN 0.362 nan 8.240 nan 0.000 0.519 44 Y N 2.537 122.931 120.300 0.157 0.000 2.592 44 Y HA 0.497 5.047 4.550 0.000 0.000 0.354 44 Y C -3.233 172.794 175.900 0.212 0.000 1.063 44 Y CA -3.571 54.598 58.100 0.115 0.000 1.205 44 Y CB 1.258 39.842 38.460 0.207 0.000 1.106 44 Y HN 0.026 nan 8.280 nan 0.000 0.649 45 P HA 0.198 nan 4.420 nan 0.000 0.271 45 P C -2.156 175.105 177.300 -0.065 0.000 1.218 45 P CA -1.083 62.055 63.100 0.064 0.000 0.780 45 P CB 0.765 32.268 31.700 -0.327 0.000 0.901 46 P HA 0.071 nan 4.420 nan 0.000 0.255 46 P C 0.787 177.945 177.300 -0.238 0.000 1.248 46 P CA 0.373 63.408 63.100 -0.108 0.000 0.807 46 P CB -0.037 31.562 31.700 -0.168 0.000 1.150 47 F N 1.801 121.600 119.950 -0.252 0.000 2.060 47 F HA -0.043 4.484 4.527 0.000 0.000 0.295 47 F C 1.470 177.173 175.800 -0.162 0.000 1.120 47 F CA 1.156 59.008 58.000 -0.247 0.000 1.205 47 F CB -0.301 38.476 39.000 -0.373 0.000 0.986 47 F HN -0.020 nan 8.300 nan 0.000 0.470 48 E N 0.069 120.376 120.200 0.180 0.000 2.335 48 E HA 0.447 4.797 4.350 0.000 0.000 0.280 48 E C -1.290 175.465 176.600 0.257 0.000 0.918 48 E CA -0.763 55.676 56.400 0.065 0.000 0.765 48 E CB 1.714 31.458 29.700 0.073 0.000 1.218 48 E HN 0.175 nan 8.360 nan 0.000 0.425 49 F N -1.397 118.561 119.950 0.014 0.000 2.817 49 F HA 0.666 5.193 4.527 0.000 0.000 0.317 49 F C -1.717 174.106 175.800 0.038 0.000 1.168 49 F CA -1.297 56.730 58.000 0.045 0.000 0.911 49 F CB 0.900 39.933 39.000 0.054 0.000 1.337 49 F HN 0.118 nan 8.300 nan 0.000 0.464 50 V N 2.386 122.443 119.914 0.239 0.000 2.394 50 V HA 0.313 4.433 4.120 0.000 0.000 0.282 50 V C -0.466 175.734 176.094 0.176 0.000 1.031 50 V CA -0.486 61.879 62.300 0.108 0.000 0.881 50 V CB 0.908 32.789 31.823 0.097 0.000 0.982 50 V HN 0.840 nan 8.190 nan 0.000 0.451 51 D N 5.007 125.450 120.400 0.071 0.000 2.414 51 D HA 0.135 4.775 4.640 0.000 0.000 0.251 51 D C 0.730 177.083 176.300 0.089 0.000 1.252 51 D CA -0.602 53.466 54.000 0.114 0.000 0.999 51 D CB 0.769 41.606 40.800 0.062 0.000 1.093 51 D HN 0.170 nan 8.370 nan 0.000 0.515 52 K N -0.670 119.780 120.400 0.083 0.000 2.486 52 K HA 0.045 4.365 4.320 0.000 0.000 0.194 52 K C 1.643 178.267 176.600 0.039 0.000 1.033 52 K CA 0.176 56.498 56.287 0.059 0.000 1.004 52 K CB 0.036 32.569 32.500 0.055 0.000 0.798 52 K HN 0.357 nan 8.250 nan 0.000 0.495 53 R N -0.345 120.174 120.500 0.033 0.000 2.275 53 R HA -0.013 4.327 4.340 0.000 0.000 0.199 53 R C 1.024 177.332 176.300 0.014 0.000 0.989 53 R CA 0.797 56.908 56.100 0.019 0.000 1.016 53 R CB 0.083 30.390 30.300 0.013 0.000 0.918 53 R HN 0.388 nan 8.270 nan 0.000 0.473 54 G N 1.271 110.082 108.800 0.019 0.000 2.157 54 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 54 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 54 G C -0.092 174.807 174.900 -0.002 0.000 0.979 54 G CA -0.031 45.077 45.100 0.013 0.000 0.650 54 G HN 0.226 nan 8.290 nan 0.000 0.529 55 E N -0.075 120.120 120.200 -0.009 0.000 2.277 55 E HA 0.513 4.863 4.350 0.000 0.000 0.274 55 E C 0.493 177.059 176.600 -0.058 0.000 1.022 55 E CA -0.627 55.755 56.400 -0.030 0.000 0.853 55 E CB 1.962 31.645 29.700 -0.028 0.000 1.086 55 E HN 0.161 nan 8.360 nan 0.000 0.397 56 V N 2.947 122.816 119.914 -0.076 0.000 2.488 56 V HA 0.197 4.317 4.120 0.000 0.000 0.277 56 V C 0.563 176.540 176.094 -0.196 0.000 1.046 56 V CA -0.358 61.868 62.300 -0.123 0.000 0.986 56 V CB 0.725 32.497 31.823 -0.085 0.000 0.989 56 V HN 0.470 nan 8.190 nan 0.000 0.475 57 V N 2.129 121.823 119.914 -0.367 0.000 3.155 57 V HA 1.171 5.291 4.120 0.000 0.000 0.313 57 V C 0.096 175.710 176.094 -0.799 0.000 1.162 57 V CA -0.029 62.001 62.300 -0.450 0.000 1.048 57 V CB 1.597 33.240 31.823 -0.300 0.000 1.092 57 V HN 1.519 nan 8.190 nan 0.000 0.447 58 G N -0.267 107.872 108.800 -1.100 0.000 2.361 58 G HA2 0.099 4.059 3.960 0.000 0.000 0.331 58 G HA3 0.099 4.059 3.960 0.000 0.000 0.331 58 G C -0.524 173.330 174.900 -1.744 0.000 1.324 58 G CA -0.035 44.045 45.100 -1.701 0.000 0.984 58 G HN 1.586 nan 8.290 nan 0.000 0.586 59 F N 0.592 119.489 119.950 -1.755 0.000 2.091 59 F HA -0.087 4.440 4.527 0.000 0.000 0.299 59 F C 2.197 177.688 175.800 -0.515 0.000 1.103 59 F CA 2.799 60.144 58.000 -1.093 0.000 1.228 59 F CB 0.112 38.718 39.000 -0.657 0.000 0.984 59 F HN 0.405 nan 8.300 nan 0.000 0.477 60 D N 0.350 120.650 120.400 -0.168 0.000 2.178 60 D HA -0.144 4.496 4.640 0.000 0.000 0.202 60 D C 2.364 178.512 176.300 -0.253 0.000 0.974 60 D CA 1.134 55.053 54.000 -0.134 0.000 0.841 60 D CB -0.163 40.672 40.800 0.059 0.000 0.953 60 D HN 0.261 nan 8.370 nan 0.000 0.478 61 I N 1.005 121.396 120.570 -0.299 0.000 2.286 61 I HA -0.157 4.013 4.170 0.000 0.000 0.245 61 I C 1.740 177.734 176.117 -0.204 0.000 1.104 61 I CA 1.054 62.218 61.300 -0.227 0.000 1.397 61 I CB -0.955 36.905 38.000 -0.233 0.000 1.072 61 I HN -0.099 nan 8.210 nan 0.000 0.417 62 D N 0.771 121.012 120.400 -0.265 0.000 2.117 62 D HA -0.150 4.490 4.640 0.000 0.000 0.198 62 D C 2.161 178.320 176.300 -0.236 0.000 0.982 62 D CA 0.851 54.750 54.000 -0.168 0.000 0.828 62 D CB -0.197 40.582 40.800 -0.035 0.000 0.967 62 D HN 0.158 nan 8.370 nan 0.000 0.464 63 L N 0.810 121.786 121.223 -0.411 0.000 2.046 63 L HA -0.034 4.306 4.340 0.000 0.000 0.208 63 L C 2.057 178.810 176.870 -0.195 0.000 1.077 63 L CA 1.826 56.437 54.840 -0.382 0.000 0.747 63 L CB -0.888 40.822 42.059 -0.581 0.000 0.896 63 L HN -0.022 nan 8.230 nan 0.000 0.432 64 A N -0.460 122.271 122.820 -0.147 0.000 1.940 64 A HA -0.264 4.056 4.320 0.000 0.000 0.219 64 A C 2.546 180.161 177.584 0.051 0.000 1.176 64 A CA 1.927 53.967 52.037 0.006 0.000 0.631 64 A CB -0.640 18.356 19.000 -0.008 0.000 0.814 64 A HN 0.514 nan 8.150 nan 0.000 0.446 65 R N -0.689 119.801 120.500 -0.017 0.000 2.075 65 R HA -0.107 4.233 4.340 0.000 0.000 0.232 65 R C 2.097 178.386 176.300 -0.017 0.000 1.126 65 R CA 1.347 57.446 56.100 -0.002 0.000 0.963 65 R CB -0.161 30.128 30.300 -0.019 0.000 0.858 65 R HN 0.484 nan 8.270 nan 0.000 0.435 66 E N 0.561 120.732 120.200 -0.049 0.000 2.085 66 E HA -0.215 4.135 4.350 0.000 0.000 0.194 66 E C 2.031 178.593 176.600 -0.062 0.000 0.994 66 E CA 1.313 57.680 56.400 -0.055 0.000 0.801 66 E CB -0.169 29.488 29.700 -0.072 0.000 0.743 66 E HN 0.435 nan 8.360 nan 0.000 0.453 67 I N 1.376 121.905 120.570 -0.069 0.000 2.179 67 I HA -0.290 3.880 4.170 0.000 0.000 0.242 67 I C 2.680 178.674 176.117 -0.205 0.000 1.088 67 I CA 1.464 62.691 61.300 -0.122 0.000 1.357 67 I CB -0.403 37.541 38.000 -0.092 0.000 1.051 67 I HN 0.085 nan 8.210 nan 0.000 0.409 68 S N 1.106 116.741 115.700 -0.110 0.000 2.382 68 S HA -0.183 4.287 4.470 0.000 0.000 0.228 68 S C 1.813 176.362 174.600 -0.085 0.000 1.027 68 S CA 1.358 59.499 58.200 -0.098 0.000 0.991 68 S CB -0.563 62.721 63.200 0.140 0.000 0.823 68 S HN 0.397 nan 8.310 nan 0.000 0.469 69 N N 2.158 120.824 118.700 -0.056 0.000 2.120 69 N HA -0.007 4.733 4.740 0.000 0.000 0.188 69 N C 1.660 177.132 175.510 -0.063 0.000 1.024 69 N CA 1.277 54.299 53.050 -0.046 0.000 0.852 69 N CB -0.331 38.137 38.487 -0.032 0.000 1.003 69 N HN 0.428 nan 8.380 nan 0.000 0.424 70 K N 0.969 121.320 120.400 -0.083 0.000 2.097 70 K HA 0.024 4.344 4.320 0.000 0.000 0.206 70 K C 2.039 178.577 176.600 -0.104 0.000 1.049 70 K CA 0.517 56.754 56.287 -0.083 0.000 0.933 70 K CB -0.420 32.030 32.500 -0.083 0.000 0.717 70 K HN 0.284 nan 8.250 nan 0.000 0.442 71 L N -0.139 120.988 121.223 -0.160 0.000 2.395 71 L HA 0.027 4.367 4.340 0.000 0.000 0.218 71 L C 1.027 177.832 176.870 -0.110 0.000 1.130 71 L CA 0.617 55.352 54.840 -0.176 0.000 0.826 71 L CB -0.497 41.366 42.059 -0.327 0.000 0.941 71 L HN 0.366 nan 8.230 nan 0.000 0.451 72 G N 0.705 109.456 108.800 -0.082 0.000 2.212 72 G HA2 -0.207 3.753 3.960 0.000 0.000 0.255 72 G HA3 -0.207 3.753 3.960 0.000 0.000 0.255 72 G C -0.050 174.833 174.900 -0.030 0.000 1.062 72 G CA -0.021 45.051 45.100 -0.046 0.000 0.815 72 G HN 0.182 nan 8.290 nan 0.000 0.497 73 K N -0.330 120.054 120.400 -0.027 0.000 2.350 73 K HA 0.701 5.021 4.320 0.000 0.000 0.241 73 K C -0.041 176.588 176.600 0.049 0.000 0.994 73 K CA -0.653 55.647 56.287 0.021 0.000 0.839 73 K CB 1.203 33.736 32.500 0.054 0.000 1.244 73 K HN 0.063 nan 8.250 nan 0.000 0.443 74 T N 1.817 116.411 114.554 0.067 0.000 2.743 74 T HA 0.198 4.548 4.350 0.000 0.000 0.293 74 T C 0.088 174.848 174.700 0.099 0.000 0.945 74 T CA -0.561 61.577 62.100 0.063 0.000 1.030 74 T CB 0.288 69.180 68.868 0.040 0.000 0.912 74 T HN 0.271 nan 8.240 nan 0.000 0.483 75 L N 3.741 125.023 121.223 0.099 0.000 2.499 75 L HA 0.272 4.612 4.340 0.000 0.000 0.273 75 L C 0.033 176.920 176.870 0.030 0.000 1.195 75 L CA 0.464 55.364 54.840 0.099 0.000 0.882 75 L CB 0.300 42.408 42.059 0.082 0.000 1.133 75 L HN 0.502 nan 8.230 nan 0.000 0.483 76 D N 4.238 124.631 120.400 -0.012 0.000 2.389 76 D HA 0.225 4.865 4.640 0.000 0.000 0.256 76 D C -1.215 175.049 176.300 -0.060 0.000 1.239 76 D CA -0.272 53.709 54.000 -0.031 0.000 0.925 76 D CB 1.170 41.957 40.800 -0.021 0.000 1.145 76 D HN 0.261 nan 8.370 nan 0.000 0.542 77 V N 4.739 124.622 119.914 -0.051 0.000 2.432 77 V HA 0.424 4.544 4.120 0.000 0.000 0.271 77 V C 0.686 176.751 176.094 -0.048 0.000 1.046 77 V CA -0.244 62.023 62.300 -0.054 0.000 0.945 77 V CB 0.904 32.695 31.823 -0.054 0.000 0.992 77 V HN 0.306 nan 8.190 nan 0.000 0.471 78 R N 3.430 123.917 120.500 -0.022 0.000 2.534 78 R HA 0.508 4.848 4.340 0.000 0.000 0.301 78 R C -0.705 175.519 176.300 -0.126 0.000 0.961 78 R CA -0.688 55.358 56.100 -0.090 0.000 0.871 78 R CB 2.409 32.687 30.300 -0.037 0.000 1.170 78 R HN 0.711 nan 8.270 nan 0.000 0.446 79 E N 2.515 122.533 120.200 -0.303 0.000 2.266 79 E HA 0.357 4.707 4.350 0.000 0.000 0.277 79 E C -0.935 175.350 176.600 -0.524 0.000 1.018 79 E CA -0.082 56.184 56.400 -0.222 0.000 0.840 79 E CB 1.073 30.692 29.700 -0.136 0.000 1.082 79 E HN 0.243 nan 8.360 nan 0.000 0.395 80 F N -0.205 119.745 119.950 -0.001 0.000 2.626 80 F HA 0.232 4.759 4.527 0.000 0.000 0.311 80 F C 0.216 176.029 175.800 0.021 0.000 1.088 80 F CA -0.999 56.997 58.000 -0.007 0.000 0.949 80 F CB 1.690 40.665 39.000 -0.042 0.000 1.322 80 F HN 0.226 nan 8.300 nan 0.000 0.461 81 S N 1.575 117.408 115.700 0.221 0.000 2.568 81 S HA -0.001 4.469 4.470 0.000 0.000 0.282 81 S C 0.880 175.579 174.600 0.165 0.000 1.338 81 S CA -0.355 57.950 58.200 0.175 0.000 1.045 81 S CB 0.196 63.474 63.200 0.130 0.000 0.873 81 S HN 0.614 nan 8.310 nan 0.000 0.516 82 F N 3.175 123.147 119.950 0.037 0.000 2.095 82 F HA -0.216 4.311 4.527 0.000 0.000 0.298 82 F C 2.113 177.880 175.800 -0.054 0.000 1.104 82 F CA 2.208 60.180 58.000 -0.047 0.000 1.232 82 F CB -0.296 38.630 39.000 -0.124 0.000 0.987 82 F HN 0.731 nan 8.300 nan 0.000 0.475 83 D N 0.168 120.603 120.400 0.059 0.000 2.384 83 D HA -0.112 4.528 4.640 0.000 0.000 0.222 83 D C 1.579 177.809 176.300 -0.116 0.000 0.976 83 D CA 1.081 55.065 54.000 -0.028 0.000 0.915 83 D CB -0.746 40.093 40.800 0.064 0.000 0.896 83 D HN 0.353 nan 8.370 nan 0.000 0.523 84 A N -0.347 122.401 122.820 -0.119 0.000 2.303 84 A HA 0.307 4.627 4.320 0.000 0.000 0.217 84 A C 2.138 179.543 177.584 -0.299 0.000 1.205 84 A CA -0.308 51.647 52.037 -0.136 0.000 0.875 84 A CB -0.325 18.672 19.000 -0.005 0.000 0.910 84 A HN 0.205 nan 8.150 nan 0.000 0.501 85 L N -0.083 120.912 121.223 -0.379 0.000 2.005 85 L HA -0.161 4.179 4.340 0.000 0.000 0.207 85 L C 2.225 178.854 176.870 -0.402 0.000 1.072 85 L CA 0.980 55.538 54.840 -0.469 0.000 0.744 85 L CB -0.420 41.362 42.059 -0.462 0.000 0.895 85 L HN 0.286 nan 8.230 nan 0.000 0.433 86 I N -0.375 119.988 120.570 -0.344 0.000 2.226 86 I HA -0.280 3.890 4.170 0.000 0.000 0.245 86 I C 2.542 178.530 176.117 -0.215 0.000 1.100 86 I CA 1.386 62.539 61.300 -0.245 0.000 1.374 86 I CB -1.079 36.803 38.000 -0.198 0.000 1.057 86 I HN 0.244 nan 8.210 nan 0.000 0.413 87 L N 1.308 122.404 121.223 -0.212 0.000 2.042 87 L HA -0.218 4.122 4.340 0.000 0.000 0.210 87 L C 1.981 178.724 176.870 -0.212 0.000 1.076 87 L CA 1.975 56.706 54.840 -0.181 0.000 0.749 87 L CB -0.972 40.999 42.059 -0.146 0.000 0.893 87 L HN 0.225 nan 8.230 nan 0.000 0.432 88 N N -1.294 117.231 118.700 -0.292 0.000 2.188 88 N HA -0.176 4.564 4.740 0.000 0.000 0.184 88 N C 1.656 177.011 175.510 -0.258 0.000 1.018 88 N CA 1.241 54.096 53.050 -0.325 0.000 0.858 88 N CB -0.235 37.882 38.487 -0.618 0.000 0.989 88 N HN 0.293 nan 8.380 nan 0.000 0.426 89 L N 1.426 122.499 121.223 -0.250 0.000 2.017 89 L HA -0.101 4.239 4.340 0.000 0.000 0.208 89 L C 1.615 178.400 176.870 -0.142 0.000 1.073 89 L CA 1.762 56.507 54.840 -0.158 0.000 0.745 89 L CB -0.217 41.757 42.059 -0.141 0.000 0.894 89 L HN 0.006 nan 8.230 nan 0.000 0.432 90 K N -0.911 119.376 120.400 -0.188 0.000 2.147 90 K HA -0.156 4.164 4.320 0.000 0.000 0.205 90 K C 1.911 178.244 176.600 -0.446 0.000 1.049 90 K CA 1.457 57.596 56.287 -0.246 0.000 0.936 90 K CB -0.113 32.282 32.500 -0.176 0.000 0.722 90 K HN 0.506 nan 8.250 nan 0.000 0.446 91 Q N -0.394 119.205 119.800 -0.336 0.000 2.403 91 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 91 Q C -0.618 175.228 176.000 -0.256 0.000 0.932 91 Q CA 0.075 55.693 55.803 -0.310 0.000 0.945 91 Q CB 0.343 28.983 28.738 -0.163 0.000 1.045 91 Q HN 0.338 nan 8.270 nan 0.000 0.511 92 H N -1.988 117.051 119.070 -0.052 0.000 2.958 92 H HA -0.186 4.370 4.556 0.000 0.000 0.274 92 H C 0.821 176.127 175.328 -0.036 0.000 1.184 92 H CA 1.188 57.213 56.048 -0.038 0.000 1.143 92 H CB -1.354 28.397 29.762 -0.019 0.000 1.297 92 H HN 0.357 nan 8.280 nan 0.000 0.356 93 R N 0.457 120.969 120.500 0.020 0.000 2.153 93 R HA 0.185 4.526 4.340 0.000 0.000 0.218 93 R C 1.516 177.823 176.300 0.012 0.000 1.072 93 R CA 1.405 57.516 56.100 0.017 0.000 0.990 93 R CB 0.485 30.784 30.300 -0.002 0.000 0.889 93 R HN 0.476 nan 8.270 nan 0.000 0.452 94 I N -3.243 117.303 120.570 -0.039 0.000 2.892 94 I HA 0.356 4.526 4.170 0.000 0.000 0.306 94 I C -0.323 175.765 176.117 -0.048 0.000 1.078 94 I CA -0.909 60.354 61.300 -0.060 0.000 1.032 94 I CB 2.326 40.251 38.000 -0.125 0.000 1.229 94 I HN -0.234 nan 8.210 nan 0.000 0.435 95 D N 2.647 122.992 120.400 -0.093 0.000 2.301 95 D HA 0.283 4.923 4.640 0.000 0.000 0.206 95 D C 0.530 176.815 176.300 -0.025 0.000 0.979 95 D CA 0.828 54.809 54.000 -0.031 0.000 0.874 95 D CB 0.978 41.789 40.800 0.019 0.000 0.968 95 D HN 0.692 nan 8.370 nan 0.000 0.510 96 A N 0.167 122.888 122.820 -0.164 0.000 2.594 96 A HA 0.528 4.848 4.320 0.000 0.000 0.295 96 A C -1.307 176.209 177.584 -0.115 0.000 1.071 96 A CA -0.555 51.432 52.037 -0.083 0.000 0.685 96 A CB 1.824 20.826 19.000 0.003 0.000 1.285 96 A HN -0.109 nan 8.150 nan 0.000 0.405 97 V N 2.247 122.134 119.914 -0.045 0.000 2.357 97 V HA 0.494 4.614 4.120 0.000 0.000 0.284 97 V C -0.632 175.483 176.094 0.035 0.000 1.018 97 V CA -0.056 62.221 62.300 -0.039 0.000 0.841 97 V CB 0.907 32.687 31.823 -0.070 0.000 0.991 97 V HN 0.623 nan 8.190 nan 0.000 0.437 98 I N 4.259 124.851 120.570 0.036 0.000 2.448 98 I HA 0.442 4.612 4.170 0.000 0.000 0.281 98 I C 0.222 176.412 176.117 0.122 0.000 1.027 98 I CA 0.012 61.363 61.300 0.084 0.000 1.111 98 I CB 1.954 39.953 38.000 -0.002 0.000 1.236 98 I HN 0.582 nan 8.210 nan 0.000 0.452 99 T N 3.466 118.143 114.554 0.205 0.000 4.041 99 T HA 0.263 4.613 4.350 0.000 0.000 0.316 99 T C 0.786 175.693 174.700 0.346 0.000 0.919 99 T CA 0.357 62.613 62.100 0.260 0.000 0.994 99 T CB -0.247 68.767 68.868 0.242 0.000 1.154 99 T HN 1.007 nan 8.240 nan 0.000 0.475 100 G N 2.985 111.882 108.800 0.162 0.000 2.323 100 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 100 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 100 G C 0.021 175.133 174.900 0.354 0.000 1.040 100 G CA 0.734 45.693 45.100 -0.236 0.000 0.942 100 G HN 0.685 nan 8.290 nan 0.000 0.506 101 M N 1.330 121.156 119.600 0.377 0.000 2.146 101 M HA 0.488 4.968 4.480 0.000 0.000 0.357 101 M C 0.590 177.045 176.300 0.259 0.000 1.261 101 M CA -0.362 55.166 55.300 0.381 0.000 1.106 101 M CB 0.561 33.352 32.600 0.318 0.000 1.612 101 M HN 0.140 nan 8.290 nan 0.000 0.470 102 S N 5.587 121.411 115.700 0.207 0.000 2.549 102 S HA 0.279 4.749 4.470 0.000 0.000 0.283 102 S C -0.019 174.616 174.600 0.058 0.000 1.320 102 S CA -0.428 57.808 58.200 0.061 0.000 1.058 102 S CB 0.105 63.379 63.200 0.124 0.000 0.882 102 S HN 0.644 nan 8.310 nan 0.000 0.498 103 I N 3.883 124.452 120.570 -0.001 0.000 2.421 103 I HA 0.127 4.297 4.170 0.000 0.000 0.291 103 I C 0.860 176.982 176.117 0.008 0.000 1.089 103 I CA -0.077 61.236 61.300 0.022 0.000 1.354 103 I CB -0.083 37.929 38.000 0.021 0.000 1.413 103 I HN 0.585 nan 8.210 nan 0.000 0.513 104 T N 2.913 117.490 114.554 0.039 0.000 2.885 104 T HA 0.409 4.759 4.350 0.000 0.000 0.285 104 T C -2.076 172.652 174.700 0.048 0.000 1.019 104 T CA -2.162 59.963 62.100 0.042 0.000 1.010 104 T CB 2.152 71.053 68.868 0.055 0.000 1.022 104 T HN 0.150 nan 8.240 nan 0.000 0.466 105 P HA -0.139 nan 4.420 nan 0.000 0.216 105 P C 1.830 179.130 177.300 0.001 0.000 1.150 105 P CA 1.024 64.132 63.100 0.014 0.000 0.843 105 P CB 0.048 31.713 31.700 -0.060 0.000 0.787 106 S N -0.985 114.715 115.700 0.001 0.000 2.356 106 S HA -0.176 4.294 4.470 0.000 0.000 0.223 106 S C 1.988 176.596 174.600 0.014 0.000 1.032 106 S CA 1.236 59.438 58.200 0.005 0.000 1.005 106 S CB -0.460 62.748 63.200 0.014 0.000 0.867 106 S HN 0.016 nan 8.310 nan 0.000 0.449 107 R N 0.238 120.754 120.500 0.028 0.000 2.092 107 R HA 0.102 4.442 4.340 0.000 0.000 0.231 107 R C 2.308 178.623 176.300 0.024 0.000 1.119 107 R CA 1.267 57.384 56.100 0.027 0.000 0.970 107 R CB -0.444 29.883 30.300 0.045 0.000 0.864 107 R HN 0.407 nan 8.270 nan 0.000 0.440 108 L N 0.588 121.829 121.223 0.031 0.000 2.261 108 L HA -0.186 4.154 4.340 0.000 0.000 0.216 108 L C 2.049 178.932 176.870 0.022 0.000 1.114 108 L CA 1.043 55.902 54.840 0.033 0.000 0.777 108 L CB -0.228 41.856 42.059 0.042 0.000 0.910 108 L HN 0.010 nan 8.230 nan 0.000 0.440 109 K N -0.268 120.140 120.400 0.013 0.000 2.211 109 K HA -0.118 4.202 4.320 0.000 0.000 0.203 109 K C 1.980 178.581 176.600 0.002 0.000 1.050 109 K CA 0.980 57.270 56.287 0.005 0.000 0.945 109 K CB 0.102 32.601 32.500 -0.002 0.000 0.732 109 K HN 0.242 nan 8.250 nan 0.000 0.451 110 E N -0.511 119.690 120.200 0.001 0.000 2.244 110 E HA 0.173 4.523 4.350 0.000 0.000 0.196 110 E C 0.893 177.490 176.600 -0.006 0.000 0.939 110 E CA 0.373 56.768 56.400 -0.008 0.000 0.884 110 E CB 0.424 30.113 29.700 -0.018 0.000 0.850 110 E HN 0.367 nan 8.360 nan 0.000 0.481 111 I N -2.537 118.035 120.570 0.005 0.000 3.191 111 I HA 0.410 4.580 4.170 0.000 0.000 0.313 111 I C -0.811 175.323 176.117 0.030 0.000 1.193 111 I CA -1.298 60.009 61.300 0.012 0.000 0.968 111 I CB 1.689 39.690 38.000 0.002 0.000 1.262 111 I HN -0.273 nan 8.210 nan 0.000 0.456 112 L N 2.366 123.613 121.223 0.040 0.000 2.357 112 L HA 0.595 4.935 4.340 0.000 0.000 0.273 112 L C -0.412 176.499 176.870 0.068 0.000 1.080 112 L CA -0.409 54.463 54.840 0.053 0.000 0.803 112 L CB 1.326 43.418 42.059 0.056 0.000 1.174 112 L HN 0.527 nan 8.230 nan 0.000 0.443 113 M N 3.870 123.517 119.600 0.079 0.000 2.267 113 M HA 0.437 4.917 4.480 0.000 0.000 0.289 113 M C -1.357 175.014 176.300 0.119 0.000 1.043 113 M CA -0.550 54.813 55.300 0.105 0.000 0.928 113 M CB 2.737 35.397 32.600 0.099 0.000 1.613 113 M HN 0.281 nan 8.290 nan 0.000 0.450 114 I N 4.861 125.526 120.570 0.157 0.000 2.307 114 I HA 0.398 4.568 4.170 0.000 0.000 0.289 114 I C -2.226 174.034 176.117 0.238 0.000 1.021 114 I CA -2.659 58.744 61.300 0.171 0.000 1.224 114 I CB 0.770 38.871 38.000 0.168 0.000 1.376 114 I HN 0.274 nan 8.210 nan 0.000 0.470 115 P HA 0.147 nan 4.420 nan 0.000 0.271 115 P C -0.348 177.114 177.300 0.270 0.000 1.216 115 P CA 0.268 63.464 63.100 0.160 0.000 0.776 115 P CB 0.300 32.053 31.700 0.089 0.000 0.881 116 Y N 0.497 120.947 120.300 0.250 0.000 2.515 116 Y HA 0.523 5.073 4.550 0.000 0.000 0.267 116 Y C -0.681 175.461 175.900 0.404 0.000 1.058 116 Y CA -0.648 57.630 58.100 0.296 0.000 1.231 116 Y CB 0.294 38.943 38.460 0.314 0.000 1.350 116 Y HN 0.254 nan 8.280 nan 0.000 0.554 117 Y N 0.901 121.141 120.300 -0.101 0.000 2.565 117 Y HA 0.584 5.134 4.550 0.000 0.000 0.330 117 Y C -0.253 175.708 175.900 0.102 0.000 1.150 117 Y CA -0.570 57.535 58.100 0.009 0.000 1.055 117 Y CB 1.686 40.114 38.460 -0.053 0.000 1.337 117 Y HN 0.634 nan 8.280 nan 0.000 0.457 118 G N 3.872 112.245 108.800 -0.713 0.000 2.697 118 G HA2 0.001 3.961 3.960 0.000 0.000 0.686 118 G HA3 0.001 3.961 3.960 0.000 0.000 0.686 118 G C -1.480 173.307 174.900 -0.188 0.000 1.179 118 G CA -0.894 43.969 45.100 -0.395 0.000 0.765 118 G HN 0.595 nan 8.290 nan 0.000 0.649 119 E N 1.100 121.221 120.200 -0.131 0.000 2.392 119 E HA 0.167 4.517 4.350 0.000 0.000 0.264 119 E C 0.860 177.404 176.600 -0.094 0.000 1.024 119 E CA 0.018 56.361 56.400 -0.096 0.000 0.903 119 E CB 0.783 30.435 29.700 -0.080 0.000 0.963 119 E HN 0.569 nan 8.360 nan 0.000 0.432 120 E N 2.083 122.212 120.200 -0.118 0.000 2.324 120 E HA 0.125 4.475 4.350 0.000 0.000 0.271 120 E C -0.151 176.321 176.600 -0.213 0.000 1.028 120 E CA 0.127 56.427 56.400 -0.166 0.000 0.890 120 E CB 0.516 30.116 29.700 -0.167 0.000 1.004 120 E HN 0.290 nan 8.360 nan 0.000 0.431 121 I N 4.016 124.425 120.570 -0.268 0.000 2.371 121 I HA 0.132 4.302 4.170 0.000 0.000 0.282 121 I C 0.772 176.691 176.117 -0.330 0.000 1.031 121 I CA -0.157 60.976 61.300 -0.278 0.000 1.180 121 I CB 0.635 38.490 38.000 -0.241 0.000 1.336 121 I HN 0.390 nan 8.210 nan 0.000 0.467 122 K N 4.488 124.640 120.400 -0.414 0.000 2.402 122 K HA 0.191 4.511 4.320 0.000 0.000 0.203 122 K C 0.108 176.590 176.600 -0.197 0.000 1.077 122 K CA 0.009 55.877 56.287 -0.699 0.000 1.051 122 K CB 0.615 32.433 32.500 -1.137 0.000 0.907 122 K HN 0.656 nan 8.250 nan 0.000 0.554 123 H N -0.996 117.946 119.070 -0.213 0.000 3.017 123 H HA 0.441 4.997 4.556 0.000 0.000 0.346 123 H C -1.425 173.841 175.328 -0.103 0.000 1.286 123 H CA -0.882 55.094 56.048 -0.120 0.000 1.120 123 H CB 0.981 30.686 29.762 -0.094 0.000 1.860 123 H HN -0.156 nan 8.280 nan 0.000 0.542 124 L N 0.790 121.946 121.223 -0.111 0.000 2.279 124 L HA 0.596 4.936 4.340 0.000 0.000 0.262 124 L C -0.466 176.403 176.870 -0.002 0.000 1.019 124 L CA -1.506 53.247 54.840 -0.146 0.000 0.823 124 L CB 2.387 44.393 42.059 -0.088 0.000 1.358 124 L HN 0.338 nan 8.230 nan 0.000 0.432 125 V N 2.093 121.992 119.914 -0.026 0.000 2.384 125 V HA 0.325 4.445 4.120 0.000 0.000 0.287 125 V C -0.357 175.748 176.094 0.018 0.000 1.020 125 V CA -0.481 61.831 62.300 0.020 0.000 0.850 125 V CB 1.719 33.530 31.823 -0.021 0.000 0.987 125 V HN 0.378 nan 8.190 nan 0.000 0.436 126 L N 6.856 128.123 121.223 0.073 0.000 2.305 126 L HA 0.605 4.945 4.340 0.000 0.000 0.281 126 L C -0.339 176.560 176.870 0.049 0.000 1.085 126 L CA 0.460 55.363 54.840 0.106 0.000 0.813 126 L CB 1.390 43.573 42.059 0.207 0.000 1.157 126 L HN 0.465 nan 8.230 nan 0.000 0.436 127 V N 6.283 126.184 119.914 -0.023 0.000 2.540 127 V HA 0.658 4.778 4.120 0.000 0.000 0.302 127 V C -0.528 175.496 176.094 -0.116 0.000 1.035 127 V CA -0.460 61.699 62.300 -0.235 0.000 0.873 127 V CB 1.274 32.967 31.823 -0.218 0.000 0.992 127 V HN 0.704 nan 8.190 nan 0.000 0.428 128 F N 1.292 121.188 119.950 -0.089 0.000 2.741 128 F HA 0.704 5.231 4.527 0.000 0.000 0.313 128 F C -0.849 174.922 175.800 -0.047 0.000 1.153 128 F CA -1.510 56.441 58.000 -0.081 0.000 0.931 128 F CB 1.557 40.510 39.000 -0.077 0.000 1.335 128 F HN 0.177 nan 8.300 nan 0.000 0.460 129 K N 1.629 122.148 120.400 0.198 0.000 2.211 129 K HA 0.614 4.934 4.320 0.000 0.000 0.275 129 K C 0.405 177.138 176.600 0.222 0.000 1.024 129 K CA 0.156 56.522 56.287 0.132 0.000 0.887 129 K CB 1.221 33.765 32.500 0.074 0.000 1.084 129 K HN 1.144 nan 8.250 nan 0.000 0.463 130 G N 2.452 111.365 108.800 0.188 0.000 2.498 130 G HA2 -0.228 3.732 3.960 0.000 0.000 0.245 130 G HA3 -0.228 3.732 3.960 0.000 0.000 0.245 130 G C -0.887 174.161 174.900 0.246 0.000 1.204 130 G CA -0.637 44.563 45.100 0.167 0.000 0.933 130 G HN 0.568 nan 8.290 nan 0.000 0.574 131 E N 1.275 121.552 120.200 0.128 0.000 2.301 131 E HA 0.477 4.827 4.350 0.000 0.000 0.275 131 E C -0.316 176.224 176.600 -0.101 0.000 1.030 131 E CA -0.593 55.843 56.400 0.060 0.000 0.852 131 E CB 1.566 31.274 29.700 0.014 0.000 1.060 131 E HN 0.449 nan 8.360 nan 0.000 0.401 132 N N 2.222 120.776 118.700 -0.243 0.000 2.640 132 N HA 0.038 4.778 4.740 0.000 0.000 0.262 132 N C 0.184 175.535 175.510 -0.265 0.000 1.174 132 N CA -0.193 52.590 53.050 -0.444 0.000 0.791 132 N CB 0.904 38.647 38.487 -1.240 0.000 1.279 132 N HN 0.408 nan 8.380 nan 0.000 0.535 133 K N 0.537 120.805 120.400 -0.221 0.000 2.097 133 K HA -0.031 4.289 4.320 0.000 0.000 0.205 133 K C -0.321 175.984 176.600 -0.493 0.000 1.050 133 K CA 1.126 57.207 56.287 -0.343 0.000 0.938 133 K CB 0.141 32.398 32.500 -0.405 0.000 0.718 133 K HN 0.496 nan 8.250 nan 0.000 0.442 134 H N -0.139 118.895 119.070 -0.059 0.000 2.675 134 H HA 0.178 4.734 4.556 0.000 0.000 0.258 134 H C -2.213 173.098 175.328 -0.029 0.000 1.271 134 H CA -2.043 53.980 56.048 -0.042 0.000 1.462 134 H CB 1.662 31.392 29.762 -0.052 0.000 1.467 134 H HN 0.128 nan 8.280 nan 0.000 0.501 135 P HA -0.089 nan 4.420 nan 0.000 0.220 135 P C 0.390 177.818 177.300 0.212 0.000 1.148 135 P CA 1.054 64.230 63.100 0.128 0.000 0.803 135 P CB 0.724 32.489 31.700 0.107 0.000 0.782 136 L N -0.271 121.033 121.223 0.135 0.000 2.322 136 L HA 0.479 4.819 4.340 0.000 0.000 0.269 136 L C -2.168 174.708 176.870 0.010 0.000 1.012 136 L CA -2.618 52.280 54.840 0.098 0.000 0.815 136 L CB 1.507 43.627 42.059 0.102 0.000 1.295 136 L HN -0.228 nan 8.230 nan 0.000 0.438 137 P HA 0.170 nan 4.420 nan 0.000 0.276 137 P C 0.441 177.735 177.300 -0.010 0.000 1.252 137 P CA -0.459 62.640 63.100 -0.002 0.000 0.802 137 P CB 1.072 32.755 31.700 -0.029 0.000 1.035 138 L N 0.510 121.790 121.223 0.094 0.000 2.465 138 L HA -0.092 4.248 4.340 0.000 0.000 0.224 138 L C 2.296 179.237 176.870 0.119 0.000 1.145 138 L CA 1.560 56.528 54.840 0.214 0.000 0.834 138 L CB -1.173 41.010 42.059 0.206 0.000 0.944 138 L HN 0.508 nan 8.230 nan 0.000 0.451 139 T N -2.748 111.808 114.554 0.003 0.000 3.007 139 T HA -0.229 4.121 4.350 0.000 0.000 0.270 139 T C 1.710 176.358 174.700 -0.087 0.000 1.107 139 T CA 1.052 63.139 62.100 -0.021 0.000 1.118 139 T CB -0.255 68.593 68.868 -0.034 0.000 0.889 139 T HN 0.588 nan 8.240 nan 0.000 0.506 140 Q N -0.132 119.522 119.800 -0.243 0.000 2.297 140 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 140 Q C -0.196 175.594 176.000 -0.351 0.000 0.962 140 Q CA 0.388 55.975 55.803 -0.360 0.000 0.879 140 Q CB -0.522 27.891 28.738 -0.541 0.000 0.947 140 Q HN 0.601 nan 8.270 nan 0.000 0.462 141 Y N 1.857 122.159 120.300 0.004 0.000 2.304 141 Y HA 0.157 4.707 4.550 0.000 0.000 0.328 141 Y C 1.345 177.237 175.900 -0.014 0.000 1.123 141 Y CA -0.735 57.365 58.100 0.000 0.000 1.218 141 Y CB 0.970 39.440 38.460 0.017 0.000 1.207 141 Y HN 0.127 nan 8.280 nan 0.000 0.495 142 R N 0.329 120.899 120.500 0.116 0.000 2.127 142 R HA -0.035 4.305 4.340 0.000 0.000 0.238 142 R C -0.209 176.019 176.300 -0.120 0.000 1.134 142 R CA 1.334 57.421 56.100 -0.023 0.000 0.975 142 R CB -0.359 29.917 30.300 -0.039 0.000 0.865 142 R HN 0.521 nan 8.270 nan 0.000 0.447 143 S N -1.694 114.015 115.700 0.015 0.000 2.565 143 S HA 0.613 5.083 4.470 0.000 0.000 0.269 143 S C -1.061 173.608 174.600 0.115 0.000 1.153 143 S CA -0.993 57.243 58.200 0.059 0.000 0.835 143 S CB 2.231 65.436 63.200 0.009 0.000 1.122 143 S HN -0.069 nan 8.310 nan 0.000 0.462 144 V N 1.436 121.433 119.914 0.138 0.000 2.443 144 V HA 0.787 4.907 4.120 0.000 0.000 0.293 144 V C 0.443 176.603 176.094 0.110 0.000 1.021 144 V CA -0.475 61.873 62.300 0.080 0.000 0.848 144 V CB 1.119 32.993 31.823 0.084 0.000 0.998 144 V HN 1.281 nan 8.190 nan 0.000 0.424 145 A N 4.375 127.261 122.820 0.110 0.000 2.401 145 A HA 0.786 5.106 4.320 0.000 0.000 0.259 145 A C -0.404 177.266 177.584 0.144 0.000 1.103 145 A CA -0.212 51.950 52.037 0.208 0.000 0.789 145 A CB 1.138 20.244 19.000 0.177 0.000 1.035 145 A HN 1.016 nan 8.150 nan 0.000 0.491 146 V N 2.078 122.115 119.914 0.206 0.000 3.178 146 V HA 0.369 4.490 4.120 0.000 0.000 0.302 146 V C -0.736 175.453 176.094 0.159 0.000 1.262 146 V CA -0.662 61.711 62.300 0.121 0.000 1.030 146 V CB 2.194 34.055 31.823 0.064 0.000 1.074 146 V HN 1.088 nan 8.190 nan 0.000 0.438 147 Q N 2.015 121.873 119.800 0.096 0.000 2.267 147 Q HA 0.391 4.731 4.340 0.000 0.000 0.255 147 Q C -0.326 175.719 176.000 0.075 0.000 0.923 147 Q CA -0.302 55.561 55.803 0.100 0.000 0.925 147 Q CB 1.254 30.027 28.738 0.058 0.000 1.195 147 Q HN 0.864 nan 8.270 nan 0.000 0.417 148 T N 2.903 117.502 114.554 0.074 0.000 2.933 148 T HA 0.181 4.531 4.350 0.000 0.000 0.306 148 T C 0.999 175.747 174.700 0.080 0.000 1.045 148 T CA 1.050 63.185 62.100 0.058 0.000 1.143 148 T CB 0.298 69.189 68.868 0.039 0.000 1.003 148 T HN 0.991 nan 8.240 nan 0.000 0.540 149 G N 2.529 111.397 108.800 0.113 0.000 2.179 149 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 149 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 149 G C 0.350 175.424 174.900 0.291 0.000 0.977 149 G CA 0.324 45.531 45.100 0.179 0.000 0.641 149 G HN 1.155 nan 8.290 nan 0.000 0.533 150 T N -3.191 111.481 114.554 0.196 0.000 2.902 150 T HA 0.552 4.902 4.350 0.000 0.000 0.280 150 T C 0.982 175.798 174.700 0.194 0.000 0.992 150 T CA 0.069 62.253 62.100 0.140 0.000 1.015 150 T CB 1.811 70.656 68.868 -0.037 0.000 1.044 150 T HN 0.566 nan 8.240 nan 0.000 0.520 151 Y N 1.676 122.031 120.300 0.091 0.000 2.200 151 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 151 Y C 2.875 178.779 175.900 0.007 0.000 1.137 151 Y CA 2.105 60.229 58.100 0.039 0.000 1.163 151 Y CB -0.439 38.004 38.460 -0.028 0.000 0.988 151 Y HN 0.769 nan 8.280 nan 0.000 0.518 152 Q N 0.585 120.336 119.800 -0.081 0.000 2.135 152 Q HA -0.288 4.052 4.340 0.000 0.000 0.204 152 Q C 1.962 177.927 176.000 -0.059 0.000 0.981 152 Q CA 2.115 57.864 55.803 -0.089 0.000 0.856 152 Q CB -0.916 27.808 28.738 -0.023 0.000 0.902 152 Q HN 0.744 nan 8.270 nan 0.000 0.425 153 E N 1.053 121.230 120.200 -0.038 0.000 2.051 153 E HA -0.159 4.191 4.350 0.000 0.000 0.192 153 E C 2.057 178.620 176.600 -0.062 0.000 0.991 153 E CA 1.234 57.621 56.400 -0.022 0.000 0.799 153 E CB -0.145 29.567 29.700 0.021 0.000 0.748 153 E HN 0.450 nan 8.360 nan 0.000 0.449 154 A N 0.459 123.225 122.820 -0.090 0.000 1.908 154 A HA -0.228 4.092 4.320 0.000 0.000 0.218 154 A C 2.085 179.552 177.584 -0.195 0.000 1.181 154 A CA 1.662 53.640 52.037 -0.100 0.000 0.627 154 A CB -1.036 17.941 19.000 -0.038 0.000 0.818 154 A HN 0.612 nan 8.150 nan 0.000 0.445 155 Y N 0.663 120.666 120.300 -0.495 0.000 2.128 155 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 155 Y C 1.943 177.737 175.900 -0.177 0.000 1.154 155 Y CA 1.879 59.744 58.100 -0.391 0.000 1.149 155 Y CB -0.411 37.767 38.460 -0.469 0.000 0.976 155 Y HN 0.219 nan 8.280 nan 0.000 0.505 156 L N -0.066 120.992 121.223 -0.274 0.000 2.046 156 L HA -0.278 4.062 4.340 0.000 0.000 0.208 156 L C 2.482 179.216 176.870 -0.227 0.000 1.077 156 L CA 1.758 56.438 54.840 -0.268 0.000 0.747 156 L CB -0.721 41.288 42.059 -0.083 0.000 0.896 156 L HN 0.301 nan 8.230 nan 0.000 0.432 157 Q N -0.336 119.369 119.800 -0.158 0.000 2.170 157 Q HA -0.180 4.160 4.340 0.000 0.000 0.203 157 Q C 2.397 178.323 176.000 -0.124 0.000 0.976 157 Q CA 1.762 57.497 55.803 -0.113 0.000 0.858 157 Q CB -0.150 28.550 28.738 -0.064 0.000 0.907 157 Q HN 0.604 nan 8.270 nan 0.000 0.433 158 S N -0.052 115.547 115.700 -0.168 0.000 2.453 158 S HA -0.023 4.447 4.470 0.000 0.000 0.231 158 S C 0.816 175.313 174.600 -0.170 0.000 1.005 158 S CA 0.072 58.189 58.200 -0.139 0.000 0.949 158 S CB -0.179 62.953 63.200 -0.114 0.000 0.774 158 S HN 0.179 nan 8.310 nan 0.000 0.510 159 L N 2.533 123.605 121.223 -0.253 0.000 2.331 159 L HA 0.338 4.678 4.340 0.000 0.000 0.278 159 L C 0.663 177.460 176.870 -0.121 0.000 1.106 159 L CA -0.490 54.224 54.840 -0.211 0.000 0.824 159 L CB 1.109 42.999 42.059 -0.281 0.000 1.142 159 L HN 0.156 nan 8.230 nan 0.000 0.443 160 S N 2.871 118.521 115.700 -0.083 0.000 2.549 160 S HA 0.050 4.521 4.470 0.000 0.000 0.283 160 S C 0.527 175.100 174.600 -0.045 0.000 1.320 160 S CA -0.093 58.074 58.200 -0.056 0.000 1.058 160 S CB 0.011 63.186 63.200 -0.042 0.000 0.882 160 S HN 0.773 nan 8.310 nan 0.000 0.498 161 E N 0.339 120.518 120.200 -0.034 0.000 2.476 161 E HA -0.149 4.201 4.350 0.000 0.000 0.251 161 E C -0.933 175.669 176.600 0.004 0.000 1.130 161 E CA 0.319 56.711 56.400 -0.014 0.000 0.736 161 E CB -1.777 27.916 29.700 -0.012 0.000 1.298 161 E HN 0.348 nan 8.360 nan 0.000 0.400 162 V N 1.520 121.431 119.914 -0.005 0.000 2.370 162 V HA 0.171 4.291 4.120 0.000 0.000 0.283 162 V C 0.335 176.461 176.094 0.053 0.000 1.023 162 V CA -0.630 61.689 62.300 0.032 0.000 0.857 162 V CB 1.448 33.270 31.823 -0.003 0.000 0.985 162 V HN 0.241 nan 8.190 nan 0.000 0.443 163 H N 6.071 125.152 119.070 0.018 0.000 2.705 163 H HA 0.480 5.036 4.556 0.000 0.000 0.291 163 H C -0.646 174.695 175.328 0.021 0.000 1.085 163 H CA -0.262 55.796 56.048 0.016 0.000 1.357 163 H CB 0.814 30.592 29.762 0.027 0.000 1.419 163 H HN 0.518 nan 8.280 nan 0.000 0.462 164 I N 5.476 126.079 120.570 0.055 0.000 2.392 164 I HA 0.284 4.454 4.170 0.000 0.000 0.295 164 I C 0.460 176.623 176.117 0.076 0.000 0.985 164 I CA -0.696 60.645 61.300 0.069 0.000 1.221 164 I CB 1.099 39.087 38.000 -0.020 0.000 1.366 164 I HN 0.304 nan 8.210 nan 0.000 0.467 165 R N 4.194 124.743 120.500 0.082 0.000 2.288 165 R HA 0.461 4.801 4.340 0.000 0.000 0.326 165 R C -1.057 175.108 176.300 -0.224 0.000 0.959 165 R CA -0.467 55.595 56.100 -0.063 0.000 0.834 165 R CB 1.739 32.088 30.300 0.082 0.000 1.157 165 R HN 0.547 nan 8.270 nan 0.000 0.470 166 S N 3.334 118.797 115.700 -0.395 0.000 2.508 166 S HA 0.636 5.106 4.470 0.000 0.000 0.284 166 S C -0.681 173.563 174.600 -0.593 0.000 1.192 166 S CA -0.341 57.676 58.200 -0.305 0.000 1.070 166 S CB 0.689 63.803 63.200 -0.145 0.000 1.004 166 S HN 0.300 nan 8.310 nan 0.000 0.493 167 F N 0.461 120.419 119.950 0.014 0.000 2.603 167 F HA 0.377 4.904 4.527 0.000 0.000 0.317 167 F C 1.032 176.839 175.800 0.012 0.000 1.066 167 F CA -1.003 57.005 58.000 0.013 0.000 0.941 167 F CB 1.146 40.152 39.000 0.009 0.000 1.291 167 F HN 0.385 nan 8.300 nan 0.000 0.472 168 D N 0.068 120.590 120.400 0.203 0.000 2.219 168 D HA -0.040 4.600 4.640 0.000 0.000 0.205 168 D C 0.570 176.930 176.300 0.101 0.000 0.970 168 D CA 1.184 55.252 54.000 0.114 0.000 0.851 168 D CB 0.107 40.958 40.800 0.086 0.000 0.943 168 D HN 0.378 nan 8.370 nan 0.000 0.488 169 S N -2.055 113.714 115.700 0.115 0.000 2.595 169 S HA 0.345 4.815 4.470 0.000 0.000 0.281 169 S C 0.874 175.491 174.600 0.028 0.000 1.117 169 S CA -0.685 57.552 58.200 0.063 0.000 0.873 169 S CB 2.088 65.316 63.200 0.046 0.000 1.108 169 S HN -0.157 nan 8.310 nan 0.000 0.477 170 T N 1.726 116.281 114.554 0.002 0.000 2.759 170 T HA -0.102 4.248 4.350 0.000 0.000 0.269 170 T C 1.737 176.379 174.700 -0.096 0.000 1.042 170 T CA 1.729 63.799 62.100 -0.049 0.000 1.140 170 T CB -0.590 68.253 68.868 -0.042 0.000 0.864 170 T HN 0.538 nan 8.240 nan 0.000 0.455 171 L N 1.548 122.747 121.223 -0.041 0.000 1.990 171 L HA -0.146 4.194 4.340 0.000 0.000 0.213 171 L C 2.263 179.067 176.870 -0.110 0.000 1.072 171 L CA 1.901 56.726 54.840 -0.025 0.000 0.755 171 L CB -0.727 41.350 42.059 0.029 0.000 0.889 171 L HN 0.288 nan 8.230 nan 0.000 0.432 172 E N -1.195 118.927 120.200 -0.132 0.000 2.077 172 E HA -0.195 4.155 4.350 0.000 0.000 0.193 172 E C 2.167 178.374 176.600 -0.655 0.000 0.989 172 E CA 1.470 57.687 56.400 -0.304 0.000 0.800 172 E CB -0.242 29.358 29.700 -0.166 0.000 0.746 172 E HN 0.415 nan 8.360 nan 0.000 0.452 173 V N 1.536 121.173 119.914 -0.462 0.000 2.252 173 V HA -0.295 3.825 4.120 0.000 0.000 0.249 173 V C 2.292 178.153 176.094 -0.389 0.000 1.056 173 V CA 1.720 63.775 62.300 -0.408 0.000 1.022 173 V CB -0.469 31.274 31.823 -0.133 0.000 0.641 173 V HN 0.280 nan 8.190 nan 0.000 0.445 174 L N -1.386 119.610 121.223 -0.378 0.000 2.109 174 L HA -0.122 4.218 4.340 0.000 0.000 0.207 174 L C 2.565 179.221 176.870 -0.357 0.000 1.086 174 L CA 0.976 55.535 54.840 -0.469 0.000 0.760 174 L CB -0.494 41.046 42.059 -0.864 0.000 0.910 174 L HN 0.288 nan 8.230 nan 0.000 0.437 175 M N -0.322 119.112 119.600 -0.277 0.000 2.229 175 M HA -0.186 4.294 4.480 0.000 0.000 0.264 175 M C 2.148 178.307 176.300 -0.234 0.000 1.063 175 M CA 1.378 56.536 55.300 -0.237 0.000 1.114 175 M CB -0.987 31.542 32.600 -0.119 0.000 1.387 175 M HN 0.187 nan 8.290 nan 0.000 0.420 176 E N 0.620 120.652 120.200 -0.279 0.000 2.070 176 E HA -0.143 4.207 4.350 0.000 0.000 0.197 176 E C 1.872 178.419 176.600 -0.089 0.000 1.004 176 E CA 1.731 58.017 56.400 -0.190 0.000 0.805 176 E CB -0.173 29.296 29.700 -0.385 0.000 0.744 176 E HN 0.275 nan 8.360 nan 0.000 0.451 177 V N 0.409 120.239 119.914 -0.139 0.000 2.379 177 V HA -0.228 3.892 4.120 0.000 0.000 0.245 177 V C 2.418 178.463 176.094 -0.082 0.000 1.044 177 V CA 1.775 64.020 62.300 -0.092 0.000 1.036 177 V CB -0.490 31.261 31.823 -0.121 0.000 0.664 177 V HN 0.369 nan 8.190 nan 0.000 0.453 178 M N -0.366 119.144 119.600 -0.151 0.000 2.149 178 M HA -0.164 4.316 4.480 0.000 0.000 0.261 178 M C 2.026 178.237 176.300 -0.147 0.000 1.064 178 M CA 1.761 56.963 55.300 -0.163 0.000 1.102 178 M CB -1.273 31.194 32.600 -0.223 0.000 1.369 178 M HN 0.442 nan 8.290 nan 0.000 0.408 179 H N -0.671 118.399 119.070 0.000 0.000 2.539 179 H HA 0.265 4.821 4.556 0.000 0.000 0.267 179 H C 1.386 176.720 175.328 0.011 0.000 0.982 179 H CA 0.712 56.764 56.048 0.007 0.000 1.146 179 H CB -0.287 29.476 29.762 0.002 0.000 1.382 179 H HN 0.549 nan 8.280 nan 0.000 0.577 180 G N 1.436 110.292 108.800 0.094 0.000 2.160 180 G HA2 -0.364 3.596 3.960 0.000 0.000 0.251 180 G HA3 -0.364 3.596 3.960 0.000 0.000 0.251 180 G C 1.248 176.191 174.900 0.070 0.000 1.008 180 G CA 0.743 45.885 45.100 0.070 0.000 0.724 180 G HN 0.405 nan 8.290 nan 0.000 0.514 181 K N -0.471 119.979 120.400 0.083 0.000 2.186 181 K HA 0.200 4.520 4.320 0.000 0.000 0.202 181 K C 1.045 177.690 176.600 0.076 0.000 1.052 181 K CA 1.079 57.417 56.287 0.084 0.000 0.965 181 K CB 0.177 32.745 32.500 0.113 0.000 0.746 181 K HN 0.317 nan 8.250 nan 0.000 0.457 182 S N 0.336 116.075 115.700 0.065 0.000 2.513 182 S HA 0.219 4.689 4.470 0.000 0.000 0.299 182 S C -2.142 172.471 174.600 0.022 0.000 1.087 182 S CA -1.345 56.886 58.200 0.052 0.000 1.012 182 S CB 1.909 65.156 63.200 0.077 0.000 1.044 182 S HN -0.033 nan 8.310 nan 0.000 0.485 183 P HA 0.003 nan 4.420 nan 0.000 0.221 183 P C 0.255 177.513 177.300 -0.070 0.000 1.150 183 P CA 0.851 63.952 63.100 0.002 0.000 0.800 183 P CB -0.071 31.666 31.700 0.062 0.000 0.787 184 V N -4.730 115.090 119.914 -0.156 0.000 3.114 184 V HA 0.921 5.041 4.120 0.000 0.000 0.308 184 V C -1.194 174.838 176.094 -0.105 0.000 1.168 184 V CA -1.392 60.799 62.300 -0.182 0.000 1.015 184 V CB 1.638 33.154 31.823 -0.512 0.000 1.050 184 V HN 0.118 nan 8.190 nan 0.000 0.433 185 A N 1.731 124.505 122.820 -0.077 0.000 2.430 185 A HA 0.974 5.294 4.320 0.000 0.000 0.300 185 A C -1.047 176.512 177.584 -0.042 0.000 1.124 185 A CA -0.816 51.187 52.037 -0.057 0.000 0.766 185 A CB 2.180 21.124 19.000 -0.093 0.000 1.328 185 A HN 1.563 nan 8.150 nan 0.000 0.424 186 V N 1.495 121.398 119.914 -0.019 0.000 2.487 186 V HA 0.507 4.627 4.120 0.000 0.000 0.298 186 V C -0.524 175.550 176.094 -0.032 0.000 1.028 186 V CA -0.202 62.093 62.300 -0.008 0.000 0.860 186 V CB 1.109 32.952 31.823 0.033 0.000 0.991 186 V HN 0.731 nan 8.190 nan 0.000 0.427 187 L N 2.746 123.937 121.223 -0.054 0.000 2.319 187 L HA 0.631 4.971 4.340 0.000 0.000 0.267 187 L C 0.169 176.986 176.870 -0.089 0.000 1.011 187 L CA -0.749 54.047 54.840 -0.074 0.000 0.818 187 L CB 1.923 43.927 42.059 -0.092 0.000 1.316 187 L HN 0.523 nan 8.230 nan 0.000 0.432 188 E N 2.235 122.377 120.200 -0.097 0.000 2.360 188 E HA 0.111 4.461 4.350 0.000 0.000 0.269 188 E C -2.007 174.508 176.600 -0.143 0.000 1.022 188 E CA -1.564 54.760 56.400 -0.127 0.000 0.887 188 E CB 1.680 31.318 29.700 -0.103 0.000 0.990 188 E HN 0.275 nan 8.360 nan 0.000 0.426 189 P HA -0.209 nan 4.420 nan 0.000 0.216 189 P C 1.390 178.635 177.300 -0.091 0.000 1.154 189 P CA 2.160 65.151 63.100 -0.181 0.000 0.865 189 P CB 0.087 31.585 31.700 -0.337 0.000 0.789 190 S N -1.534 114.114 115.700 -0.086 0.000 2.402 190 S HA -0.107 4.363 4.470 0.000 0.000 0.229 190 S C 1.917 176.497 174.600 -0.034 0.000 1.021 190 S CA 0.946 59.117 58.200 -0.049 0.000 0.974 190 S CB -1.200 61.973 63.200 -0.044 0.000 0.800 190 S HN -0.089 nan 8.310 nan 0.000 0.484 191 I N 2.685 123.229 120.570 -0.043 0.000 2.233 191 I HA 0.041 4.211 4.170 0.000 0.000 0.243 191 I C 3.118 179.213 176.117 -0.037 0.000 1.093 191 I CA 1.020 62.300 61.300 -0.032 0.000 1.380 191 I CB -1.995 35.981 38.000 -0.041 0.000 1.067 191 I HN 0.414 nan 8.210 nan 0.000 0.413 192 A N 0.485 123.273 122.820 -0.055 0.000 1.917 192 A HA -0.254 4.066 4.320 0.000 0.000 0.219 192 A C 2.197 179.762 177.584 -0.031 0.000 1.182 192 A CA 1.526 53.529 52.037 -0.056 0.000 0.633 192 A CB -0.635 18.326 19.000 -0.065 0.000 0.819 192 A HN 0.422 nan 8.150 nan 0.000 0.448 193 Q N -0.528 119.259 119.800 -0.022 0.000 2.181 193 Q HA -0.123 4.217 4.340 0.000 0.000 0.205 193 Q C 2.282 178.282 176.000 -0.001 0.000 0.980 193 Q CA 1.703 57.501 55.803 -0.009 0.000 0.862 193 Q CB -0.525 28.209 28.738 -0.007 0.000 0.905 193 Q HN 0.546 nan 8.270 nan 0.000 0.429 194 V N 0.157 120.072 119.914 0.002 0.000 2.426 194 V HA -0.123 3.997 4.120 0.000 0.000 0.242 194 V C 2.359 178.472 176.094 0.031 0.000 1.036 194 V CA 1.398 63.706 62.300 0.014 0.000 1.044 194 V CB -0.330 31.501 31.823 0.014 0.000 0.688 194 V HN 0.287 nan 8.190 nan 0.000 0.462 195 V N -1.969 117.967 119.914 0.036 0.000 2.649 195 V HA 0.029 4.149 4.120 0.000 0.000 0.248 195 V C 2.058 178.254 176.094 0.171 0.000 1.054 195 V CA 1.253 63.606 62.300 0.089 0.000 1.073 195 V CB -0.611 31.246 31.823 0.056 0.000 0.699 195 V HN 0.423 nan 8.190 nan 0.000 0.463 196 L N 1.233 122.511 121.223 0.092 0.000 2.362 196 L HA -0.077 4.263 4.340 0.000 0.000 0.219 196 L C 2.744 179.695 176.870 0.134 0.000 1.134 196 L CA 1.817 56.729 54.840 0.120 0.000 0.807 196 L CB -0.635 41.424 42.059 0.001 0.000 0.927 196 L HN 0.526 nan 8.230 nan 0.000 0.447 197 K N -0.765 119.682 120.400 0.079 0.000 2.211 197 K HA -0.181 4.139 4.320 0.000 0.000 0.204 197 K C 0.919 177.521 176.600 0.004 0.000 1.047 197 K CA 1.547 57.854 56.287 0.032 0.000 0.935 197 K CB -0.186 32.322 32.500 0.012 0.000 0.728 197 K HN 0.237 nan 8.250 nan 0.000 0.452 198 D N -0.096 120.314 120.400 0.016 0.000 2.340 198 D HA 0.035 4.676 4.640 0.000 0.000 0.220 198 D C -0.518 175.479 176.300 -0.506 0.000 1.039 198 D CA 0.519 54.385 54.000 -0.223 0.000 0.866 198 D CB 0.182 40.812 40.800 -0.284 0.000 0.913 198 D HN 0.221 nan 8.370 nan 0.000 0.523 199 F N 0.834 120.748 119.950 -0.061 0.000 2.523 199 F HA 0.236 4.763 4.527 0.000 0.000 0.322 199 F C -1.527 174.229 175.800 -0.073 0.000 1.361 199 F CA -1.682 56.274 58.000 -0.073 0.000 1.151 199 F CB 1.573 40.519 39.000 -0.090 0.000 1.391 199 F HN -0.197 nan 8.300 nan 0.000 0.566 200 P HA -0.217 nan 4.420 nan 0.000 0.219 200 P C 1.464 178.770 177.300 0.011 0.000 1.146 200 P CA 1.262 64.365 63.100 0.005 0.000 0.808 200 P CB 0.289 31.975 31.700 -0.023 0.000 0.779 201 A N -0.552 122.285 122.820 0.028 0.000 2.119 201 A HA 0.015 4.335 4.320 0.000 0.000 0.217 201 A C 1.399 178.982 177.584 -0.001 0.000 1.153 201 A CA 0.485 52.534 52.037 0.020 0.000 0.692 201 A CB -0.875 18.143 19.000 0.029 0.000 0.799 201 A HN 0.180 nan 8.150 nan 0.000 0.458 202 L N 0.729 121.945 121.223 -0.011 0.000 2.312 202 L HA 0.363 4.703 4.340 0.000 0.000 0.281 202 L C -0.015 176.734 176.870 -0.201 0.000 1.070 202 L CA -0.465 54.305 54.840 -0.116 0.000 0.805 202 L CB 1.668 43.645 42.059 -0.137 0.000 1.174 202 L HN 0.062 nan 8.230 nan 0.000 0.434 203 S N 0.433 115.898 115.700 -0.392 0.000 2.718 203 S HA 0.753 5.223 4.470 0.000 0.000 0.300 203 S C -0.124 173.923 174.600 -0.922 0.000 1.117 203 S CA -0.668 57.227 58.200 -0.509 0.000 1.002 203 S CB 2.104 65.099 63.200 -0.341 0.000 1.092 203 S HN 0.741 nan 8.310 nan 0.000 0.542 204 T N -1.748 112.444 114.554 -0.603 0.000 2.906 204 T HA 0.874 5.224 4.350 0.000 0.000 0.295 204 T C -0.938 173.745 174.700 -0.029 0.000 1.075 204 T CA -0.914 60.944 62.100 -0.404 0.000 1.005 204 T CB 1.690 70.452 68.868 -0.177 0.000 1.136 204 T HN 0.828 nan 8.240 nan 0.000 0.498 205 A N 1.103 124.024 122.820 0.167 0.000 2.515 205 A HA 0.766 5.086 4.320 0.000 0.000 0.298 205 A C -0.079 177.598 177.584 0.155 0.000 1.059 205 A CA -0.934 51.236 52.037 0.222 0.000 0.698 205 A CB 1.437 20.638 19.000 0.336 0.000 1.289 205 A HN 0.884 nan 8.150 nan 0.000 0.404 206 T N 1.855 116.480 114.554 0.118 0.000 2.832 206 T HA 0.458 4.808 4.350 0.000 0.000 0.296 206 T C -0.051 174.727 174.700 0.130 0.000 0.968 206 T CA 0.513 62.686 62.100 0.121 0.000 1.107 206 T CB -0.067 68.815 68.868 0.024 0.000 0.916 206 T HN 0.370 nan 8.240 nan 0.000 0.517 207 I N 3.548 124.208 120.570 0.151 0.000 2.328 207 I HA 0.212 4.382 4.170 0.000 0.000 0.287 207 I C 0.116 176.308 176.117 0.126 0.000 1.012 207 I CA -0.728 60.652 61.300 0.132 0.000 1.195 207 I CB 0.974 39.048 38.000 0.124 0.000 1.350 207 I HN 0.459 nan 8.210 nan 0.000 0.464 208 D N 7.556 128.025 120.400 0.115 0.000 2.308 208 D HA 0.306 4.946 4.640 0.000 0.000 0.251 208 D C -0.055 176.322 176.300 0.128 0.000 1.127 208 D CA -0.069 54.009 54.000 0.130 0.000 0.876 208 D CB 1.704 42.575 40.800 0.119 0.000 1.176 208 D HN 0.304 nan 8.370 nan 0.000 0.446 209 L N 4.014 125.334 121.223 0.162 0.000 2.326 209 L HA 0.261 4.601 4.340 0.000 0.000 0.278 209 L C -1.999 175.032 176.870 0.268 0.000 1.092 209 L CA -1.760 53.164 54.840 0.140 0.000 0.810 209 L CB 0.629 42.774 42.059 0.143 0.000 1.153 209 L HN 0.055 nan 8.230 nan 0.000 0.439 210 P HA -0.014 nan 4.420 nan 0.000 0.269 210 P C 0.456 177.544 177.300 -0.354 0.000 1.209 210 P CA -0.112 62.964 63.100 -0.040 0.000 0.776 210 P CB 0.664 32.364 31.700 -0.001 0.000 0.876 211 E N 2.138 121.912 120.200 -0.710 0.000 2.130 211 E HA -0.280 4.070 4.350 0.000 0.000 0.196 211 E C 0.965 177.061 176.600 -0.841 0.000 0.998 211 E CA 1.595 57.089 56.400 -1.509 0.000 0.806 211 E CB -0.149 28.838 29.700 -1.187 0.000 0.738 211 E HN 0.528 nan 8.360 nan 0.000 0.459 212 D N -0.358 119.805 120.400 -0.396 0.000 2.392 212 D HA -0.161 4.479 4.640 0.000 0.000 0.228 212 D C 0.960 177.228 176.300 -0.053 0.000 1.003 212 D CA 0.587 54.481 54.000 -0.177 0.000 0.917 212 D CB 0.011 40.754 40.800 -0.095 0.000 0.890 212 D HN 0.204 nan 8.370 nan 0.000 0.532 213 Q N -0.840 118.930 119.800 -0.049 0.000 2.189 213 Q HA 0.082 4.422 4.340 0.000 0.000 0.223 213 Q C -0.171 175.976 176.000 0.246 0.000 0.828 213 Q CA -0.257 55.634 55.803 0.148 0.000 0.967 213 Q CB 0.273 29.124 28.738 0.188 0.000 1.139 213 Q HN 0.312 nan 8.270 nan 0.000 0.497 214 W N 2.413 123.694 121.300 -0.031 0.000 2.190 214 W HA 0.310 4.970 4.660 0.000 0.000 0.330 214 W C 0.641 177.012 176.519 -0.246 0.000 1.299 214 W CA -1.127 56.146 57.345 -0.120 0.000 1.215 214 W CB 0.262 29.669 29.460 -0.089 0.000 1.147 214 W HN -0.262 nan 8.180 nan 0.000 0.563 215 V N 2.207 121.983 119.914 -0.230 0.000 2.487 215 V HA 0.529 4.649 4.120 0.000 0.000 0.298 215 V C -0.479 175.423 176.094 -0.320 0.000 1.028 215 V CA -1.100 60.928 62.300 -0.453 0.000 0.860 215 V CB 1.434 32.562 31.823 -1.158 0.000 0.991 215 V HN 0.447 nan 8.190 nan 0.000 0.427 216 L N 5.542 126.660 121.223 -0.174 0.000 3.084 216 L HA 0.736 5.076 4.340 0.000 0.000 0.238 216 L C 1.181 177.998 176.870 -0.088 0.000 1.327 216 L CA 0.287 55.061 54.840 -0.110 0.000 1.094 216 L CB -0.272 41.769 42.059 -0.030 0.000 1.477 216 L HN 1.290 nan 8.230 nan 0.000 0.514 217 G N -0.455 108.284 108.800 -0.102 0.000 2.681 217 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 217 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 217 G C -0.935 173.860 174.900 -0.176 0.000 1.353 217 G CA -0.640 44.425 45.100 -0.059 0.000 0.872 217 G HN 0.132 nan 8.290 nan 0.000 0.557 218 Y N 0.283 120.520 120.300 -0.106 0.000 2.420 218 Y HA 0.631 5.181 4.550 0.000 0.000 0.334 218 Y C 1.063 176.757 175.900 -0.343 0.000 1.094 218 Y CA 0.174 58.131 58.100 -0.238 0.000 1.126 218 Y CB 2.208 40.410 38.460 -0.430 0.000 1.217 218 Y HN 1.036 nan 8.280 nan 0.000 0.462 219 G N 1.576 110.443 108.800 0.111 0.000 2.659 219 G HA2 0.624 4.584 3.960 0.000 0.000 0.296 219 G HA3 0.624 4.584 3.960 0.000 0.000 0.296 219 G C -1.716 173.463 174.900 0.465 0.000 1.369 219 G CA -0.935 44.333 45.100 0.280 0.000 0.937 219 G HN 0.560 nan 8.290 nan 0.000 0.485 220 I N 1.587 122.422 120.570 0.441 0.000 2.352 220 I HA 0.357 4.527 4.170 0.000 0.000 0.290 220 I C 1.187 177.415 176.117 0.186 0.000 1.036 220 I CA -0.183 61.287 61.300 0.284 0.000 1.336 220 I CB 1.401 39.539 38.000 0.229 0.000 1.407 220 I HN 0.481 nan 8.210 nan 0.000 0.497 221 G N 5.900 114.779 108.800 0.131 0.000 2.370 221 G HA2 0.515 4.475 3.960 0.000 0.000 0.272 221 G HA3 0.515 4.475 3.960 0.000 0.000 0.272 221 G C -0.612 174.328 174.900 0.067 0.000 1.208 221 G CA -0.178 44.969 45.100 0.077 0.000 0.856 221 G HN 0.390 nan 8.290 nan 0.000 0.500 222 V N 1.629 121.583 119.914 0.066 0.000 2.760 222 V HA 0.652 4.772 4.120 0.000 0.000 0.309 222 V C 0.614 176.742 176.094 0.055 0.000 1.077 222 V CA -0.995 61.348 62.300 0.071 0.000 0.910 222 V CB 1.605 33.483 31.823 0.091 0.000 1.008 222 V HN 1.174 nan 8.190 nan 0.000 0.424 223 A N 2.736 125.595 122.820 0.066 0.000 2.565 223 A HA 0.252 4.572 4.320 0.000 0.000 0.237 223 A C 1.534 179.160 177.584 0.070 0.000 1.053 223 A CA 0.647 52.728 52.037 0.073 0.000 0.755 223 A CB 0.117 19.214 19.000 0.161 0.000 0.980 223 A HN 0.960 nan 8.150 nan 0.000 0.506 224 S N 0.696 116.426 115.700 0.049 0.000 2.419 224 S HA -0.153 4.317 4.470 0.000 0.000 0.235 224 S C 1.310 175.941 174.600 0.052 0.000 1.019 224 S CA 1.708 59.933 58.200 0.042 0.000 0.982 224 S CB -0.307 62.908 63.200 0.026 0.000 0.789 224 S HN 0.949 nan 8.310 nan 0.000 0.490 225 D N 0.041 120.488 120.400 0.079 0.000 2.325 225 D HA 0.002 4.642 4.640 0.000 0.000 0.225 225 D C 0.556 176.889 176.300 0.056 0.000 1.096 225 D CA 0.031 54.078 54.000 0.077 0.000 0.844 225 D CB -0.137 40.728 40.800 0.109 0.000 0.925 225 D HN 0.177 nan 8.370 nan 0.000 0.513 226 R N 0.869 121.401 120.500 0.055 0.000 2.881 226 R HA 0.196 4.536 4.340 0.000 0.000 0.331 226 R C -1.853 174.466 176.300 0.031 0.000 1.207 226 R CA -1.125 54.990 56.100 0.026 0.000 1.265 226 R CB 1.095 31.410 30.300 0.025 0.000 1.351 226 R HN 0.109 nan 8.270 nan 0.000 0.613 227 P HA -0.138 nan 4.420 nan 0.000 0.218 227 P C 1.240 178.553 177.300 0.023 0.000 1.149 227 P CA 1.094 64.211 63.100 0.028 0.000 0.817 227 P CB 0.337 32.051 31.700 0.024 0.000 0.785 228 A N -0.003 122.825 122.820 0.014 0.000 1.933 228 A HA -0.169 4.151 4.320 0.000 0.000 0.218 228 A C 2.190 179.779 177.584 0.008 0.000 1.175 228 A CA 1.508 53.549 52.037 0.007 0.000 0.628 228 A CB -1.586 17.414 19.000 -0.000 0.000 0.814 228 A HN 0.194 nan 8.150 nan 0.000 0.444 229 L N -0.265 120.968 121.223 0.016 0.000 2.056 229 L HA -0.024 4.316 4.340 0.000 0.000 0.207 229 L C 2.620 179.509 176.870 0.032 0.000 1.078 229 L CA 2.162 57.016 54.840 0.024 0.000 0.749 229 L CB -0.784 41.308 42.059 0.055 0.000 0.901 229 L HN 0.320 nan 8.230 nan 0.000 0.433 230 A N -0.617 122.230 122.820 0.045 0.000 1.940 230 A HA -0.208 4.112 4.320 0.000 0.000 0.219 230 A C 2.239 179.846 177.584 0.038 0.000 1.176 230 A CA 1.936 54.005 52.037 0.053 0.000 0.631 230 A CB -0.990 18.044 19.000 0.057 0.000 0.814 230 A HN 0.492 nan 8.150 nan 0.000 0.446 231 L N -0.202 121.036 121.223 0.025 0.000 2.046 231 L HA -0.119 4.221 4.340 0.000 0.000 0.208 231 L C 2.213 179.085 176.870 0.004 0.000 1.077 231 L CA 2.216 57.066 54.840 0.017 0.000 0.747 231 L CB -0.510 41.556 42.059 0.012 0.000 0.896 231 L HN 0.340 nan 8.230 nan 0.000 0.432 232 K N -0.592 119.801 120.400 -0.011 0.000 2.097 232 K HA -0.114 4.206 4.320 0.000 0.000 0.206 232 K C 2.067 178.636 176.600 -0.051 0.000 1.049 232 K CA 1.750 58.014 56.287 -0.038 0.000 0.933 232 K CB -0.244 32.220 32.500 -0.060 0.000 0.717 232 K HN 0.371 nan 8.250 nan 0.000 0.442 233 I N 0.750 121.299 120.570 -0.036 0.000 2.252 233 I HA -0.232 3.938 4.170 0.000 0.000 0.245 233 I C 2.489 178.616 176.117 0.016 0.000 1.102 233 I CA 1.040 62.325 61.300 -0.026 0.000 1.385 233 I CB -0.188 37.827 38.000 0.025 0.000 1.064 233 I HN 0.159 nan 8.210 nan 0.000 0.414 234 E N 1.803 122.023 120.200 0.034 0.000 2.085 234 E HA -0.230 4.120 4.350 0.000 0.000 0.194 234 E C 2.111 178.731 176.600 0.033 0.000 0.994 234 E CA 1.881 58.310 56.400 0.048 0.000 0.801 234 E CB -0.196 29.533 29.700 0.049 0.000 0.743 234 E HN 0.404 nan 8.360 nan 0.000 0.453 235 A N 0.891 123.719 122.820 0.013 0.000 1.902 235 A HA -0.067 4.253 4.320 0.000 0.000 0.217 235 A C 2.492 180.075 177.584 -0.001 0.000 1.181 235 A CA 2.335 54.374 52.037 0.004 0.000 0.623 235 A CB -1.183 17.813 19.000 -0.008 0.000 0.818 235 A HN 0.427 nan 8.150 nan 0.000 0.443 236 A N -0.599 122.210 122.820 -0.019 0.000 1.877 236 A HA -0.037 4.283 4.320 0.000 0.000 0.216 236 A C 2.242 179.825 177.584 -0.001 0.000 1.186 236 A CA 1.908 53.926 52.037 -0.031 0.000 0.620 236 A CB -1.036 17.918 19.000 -0.076 0.000 0.822 236 A HN 0.430 nan 8.150 nan 0.000 0.443 237 V N 0.025 119.954 119.914 0.025 0.000 2.343 237 V HA -0.319 3.801 4.120 0.000 0.000 0.247 237 V C 2.649 178.786 176.094 0.071 0.000 1.051 237 V CA 2.230 64.569 62.300 0.066 0.000 1.036 237 V CB -0.932 30.961 31.823 0.117 0.000 0.654 237 V HN 0.630 nan 8.190 nan 0.000 0.451 238 Q N -0.419 119.415 119.800 0.057 0.000 2.096 238 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 238 Q C 2.367 178.392 176.000 0.041 0.000 0.982 238 Q CA 1.993 57.827 55.803 0.052 0.000 0.850 238 Q CB -0.170 28.592 28.738 0.041 0.000 0.901 238 Q HN 0.714 nan 8.270 nan 0.000 0.422 239 E N 0.602 120.818 120.200 0.027 0.000 2.072 239 E HA -0.174 4.176 4.350 0.000 0.000 0.191 239 E C 1.924 178.537 176.600 0.023 0.000 0.985 239 E CA 0.686 57.097 56.400 0.018 0.000 0.801 239 E CB 0.010 29.712 29.700 0.004 0.000 0.750 239 E HN 0.305 nan 8.360 nan 0.000 0.452 240 I N 0.612 121.197 120.570 0.024 0.000 2.286 240 I HA -0.271 3.899 4.170 0.000 0.000 0.248 240 I C 2.780 178.929 176.117 0.053 0.000 1.115 240 I CA 1.016 62.333 61.300 0.028 0.000 1.392 240 I CB -0.251 37.759 38.000 0.016 0.000 1.065 240 I HN 0.080 nan 8.210 nan 0.000 0.418 241 R N 1.931 122.474 120.500 0.072 0.000 2.070 241 R HA -0.229 4.111 4.340 0.000 0.000 0.233 241 R C 2.362 178.702 176.300 0.066 0.000 1.137 241 R CA 2.100 58.253 56.100 0.088 0.000 0.945 241 R CB -0.163 30.197 30.300 0.100 0.000 0.845 241 R HN 0.398 nan 8.270 nan 0.000 0.430 242 K N 0.059 120.489 120.400 0.051 0.000 2.211 242 K HA -0.105 4.215 4.320 0.000 0.000 0.203 242 K C 1.327 177.947 176.600 0.034 0.000 1.050 242 K CA 1.733 58.044 56.287 0.040 0.000 0.945 242 K CB -0.008 32.511 32.500 0.032 0.000 0.732 242 K HN 0.277 nan 8.250 nan 0.000 0.451 243 E N 0.217 120.436 120.200 0.032 0.000 2.478 243 E HA -0.005 4.345 4.350 0.000 0.000 0.198 243 E C 0.769 177.388 176.600 0.031 0.000 1.046 243 E CA 0.414 56.830 56.400 0.026 0.000 0.870 243 E CB 0.046 29.757 29.700 0.018 0.000 0.818 243 E HN 0.677 nan 8.360 nan 0.000 0.527 244 G N 0.440 109.266 108.800 0.043 0.000 2.179 244 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 244 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 244 G C 1.068 176.004 174.900 0.059 0.000 0.977 244 G CA 0.411 45.542 45.100 0.052 0.000 0.641 244 G HN 0.243 nan 8.290 nan 0.000 0.533 245 V N 0.230 120.175 119.914 0.051 0.000 2.453 245 V HA -0.067 4.053 4.120 0.000 0.000 0.247 245 V C 2.706 178.844 176.094 0.073 0.000 1.048 245 V CA 2.099 64.426 62.300 0.046 0.000 1.049 245 V CB -0.409 31.425 31.823 0.020 0.000 0.672 245 V HN 0.395 nan 8.190 nan 0.000 0.457 246 L N 0.865 122.149 121.223 0.102 0.000 2.012 246 L HA -0.155 4.185 4.340 0.000 0.000 0.210 246 L C 2.490 179.507 176.870 0.245 0.000 1.073 246 L CA 2.445 57.395 54.840 0.184 0.000 0.748 246 L CB -0.958 41.232 42.059 0.218 0.000 0.891 246 L HN 0.270 nan 8.230 nan 0.000 0.431 247 A N -1.409 121.519 122.820 0.180 0.000 1.930 247 A HA -0.190 4.130 4.320 0.000 0.000 0.217 247 A C 2.171 179.843 177.584 0.145 0.000 1.175 247 A CA 1.536 53.672 52.037 0.166 0.000 0.627 247 A CB -0.502 18.569 19.000 0.118 0.000 0.815 247 A HN 0.566 nan 8.150 nan 0.000 0.443 248 E N -0.167 120.102 120.200 0.116 0.000 2.077 248 E HA -0.149 4.201 4.350 0.000 0.000 0.193 248 E C 1.946 178.621 176.600 0.125 0.000 0.989 248 E CA 1.154 57.606 56.400 0.088 0.000 0.800 248 E CB -0.266 29.467 29.700 0.055 0.000 0.746 248 E HN 0.628 nan 8.360 nan 0.000 0.452 249 L N 0.855 122.189 121.223 0.184 0.000 2.056 249 L HA -0.185 4.155 4.340 0.000 0.000 0.207 249 L C 2.349 179.541 176.870 0.537 0.000 1.078 249 L CA 1.125 56.150 54.840 0.308 0.000 0.749 249 L CB -0.371 41.737 42.059 0.082 0.000 0.901 249 L HN 0.138 nan 8.230 nan 0.000 0.433 250 E N -0.288 120.202 120.200 0.484 0.000 2.058 250 E HA -0.316 4.034 4.350 0.000 0.000 0.194 250 E C 2.138 178.811 176.600 0.122 0.000 0.997 250 E CA 1.528 58.067 56.400 0.231 0.000 0.801 250 E CB -0.047 29.757 29.700 0.172 0.000 0.746 250 E HN 0.324 nan 8.360 nan 0.000 0.450 251 Q N 1.372 121.241 119.800 0.114 0.000 2.046 251 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 251 Q C 1.892 177.899 176.000 0.012 0.000 0.975 251 Q CA 1.672 57.505 55.803 0.049 0.000 0.836 251 Q CB -0.039 28.722 28.738 0.039 0.000 0.896 251 Q HN 0.029 nan 8.270 nan 0.000 0.428 252 K N -1.058 119.342 120.400 0.001 0.000 2.044 252 K HA -0.175 4.145 4.320 0.000 0.000 0.210 252 K C 1.209 177.661 176.600 -0.246 0.000 1.049 252 K CA 1.722 57.912 56.287 -0.162 0.000 0.927 252 K CB -0.263 32.102 32.500 -0.226 0.000 0.713 252 K HN 0.337 nan 8.250 nan 0.000 0.443 253 W N -0.168 121.149 121.300 0.028 0.000 3.290 253 W HA 0.221 4.881 4.660 0.000 0.000 0.287 253 W C 0.851 177.309 176.519 -0.102 0.000 1.288 253 W CA 0.360 57.705 57.345 -0.001 0.000 1.725 253 W CB 0.512 30.012 29.460 0.068 0.000 1.103 253 W HN 0.332 nan 8.180 nan 0.000 0.670 254 G N 0.747 109.570 108.800 0.037 0.000 2.176 254 G HA2 -0.353 3.607 3.960 0.000 0.000 0.252 254 G HA3 -0.353 3.607 3.960 0.000 0.000 0.252 254 G C 0.719 175.545 174.900 -0.124 0.000 1.024 254 G CA 0.276 45.354 45.100 -0.038 0.000 0.755 254 G HN 0.222 nan 8.290 nan 0.000 0.507 255 L N 0.600 121.688 121.223 -0.225 0.000 2.127 255 L HA -0.050 4.290 4.340 0.000 0.000 0.211 255 L C 2.587 179.357 176.870 -0.165 0.000 1.089 255 L CA 2.152 56.735 54.840 -0.428 0.000 0.757 255 L CB -0.441 41.092 42.059 -0.877 0.000 0.899 255 L HN 0.480 nan 8.230 nan 0.000 0.434 256 N N 0.067 118.740 118.700 -0.044 0.000 2.258 256 N HA -0.205 4.535 4.740 0.000 0.000 0.187 256 N C 0.704 176.233 175.510 0.031 0.000 1.012 256 N CA 1.481 54.555 53.050 0.040 0.000 0.870 256 N CB -0.329 38.180 38.487 0.037 0.000 0.977 256 N HN 0.553 nan 8.380 nan 0.000 0.434 257 N N 0.258 118.946 118.700 -0.020 0.000 2.282 257 N HA 0.112 4.852 4.740 0.000 0.000 0.240 257 N C -0.634 174.841 175.510 -0.058 0.000 1.182 257 N CA -0.369 52.672 53.050 -0.014 0.000 0.874 257 N CB 0.470 38.947 38.487 -0.017 0.000 1.126 257 N HN 0.029 nan 8.380 nan 0.000 0.516 258 L N 1.467 122.618 121.223 -0.120 0.000 2.640 258 L HA -0.094 4.246 4.340 0.000 0.000 0.280 258 L C 1.118 177.846 176.870 -0.237 0.000 1.229 258 L CA 1.150 55.846 54.840 -0.241 0.000 0.919 258 L CB 0.450 42.292 42.059 -0.362 0.000 1.168 258 L HN 0.249 nan 8.230 nan 0.000 0.496 259 E N 2.543 122.634 120.200 -0.183 0.000 2.166 259 E HA 0.014 4.364 4.350 0.000 0.000 0.192 259 E C -0.336 176.085 176.600 -0.298 0.000 0.967 259 E CA 0.472 56.735 56.400 -0.227 0.000 0.840 259 E CB 0.237 29.750 29.700 -0.312 0.000 0.795 259 E HN 0.737 nan 8.360 nan 0.000 0.470 260 H N 0.171 119.276 119.070 0.058 0.000 2.725 260 H HA 0.223 4.779 4.556 0.000 0.000 0.283 260 H C -0.778 174.727 175.328 0.295 0.000 1.110 260 H CA -0.401 55.763 56.048 0.194 0.000 1.289 260 H CB 0.316 30.167 29.762 0.147 0.000 1.400 260 H HN 0.068 nan 8.280 nan 0.000 0.493 261 H N 2.869 122.193 119.070 0.423 0.000 2.610 261 H HA 0.045 4.601 4.556 0.000 0.000 0.336 261 H C 0.304 175.959 175.328 0.546 0.000 1.087 261 H CA -0.131 56.204 56.048 0.478 0.000 1.405 261 H CB 0.735 30.744 29.762 0.412 0.000 1.460 261 H HN 0.838 nan 8.280 nan 0.000 0.538 262 H N 1.366 120.844 119.070 0.681 0.000 2.626 262 H HA -0.224 4.332 4.556 0.000 0.000 0.317 262 H C 1.604 177.157 175.328 0.376 0.000 1.140 262 H CA 0.813 57.098 56.048 0.395 0.000 1.134 262 H CB -1.248 28.575 29.762 0.101 0.000 1.486 262 H HN 0.767 nan 8.280 nan 0.000 0.417 263 H N 0.632 119.775 119.070 0.122 0.000 2.456 263 H HA -0.074 4.482 4.556 0.000 0.000 0.296 263 H C 0.196 175.216 175.328 -0.513 0.000 1.079 263 H CA 1.328 57.158 56.048 -0.363 0.000 1.322 263 H CB 0.315 29.414 29.762 -1.104 0.000 1.388 263 H HN 0.644 nan 8.280 nan 0.000 0.538 264 H N 0.277 119.215 119.070 -0.220 0.000 2.369 264 H HA 0.151 4.707 4.556 0.000 0.000 0.228 264 H C -0.277 175.011 175.328 -0.066 0.000 1.548 264 H CA -0.492 55.334 56.048 -0.370 0.000 1.275 264 H CB -0.022 29.505 29.762 -0.392 0.000 1.549 264 H HN 0.529 nan 8.280 nan 0.000 0.542 265 H N 0.000 119.103 119.070 0.055 0.000 2.539 265 H HA 0.000 4.556 4.556 0.000 0.000 0.296 265 H CA 0.000 56.101 56.048 0.088 0.000 1.023 265 H CB 0.000 29.828 29.762 0.110 0.000 1.292 265 H HN 0.000 nan 8.280 nan 0.000 0.496