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 1fb1_1_D DATA FIRST_RESID 55 DATA SEQUENCE GERPRSEEDN ELNLPNLAAA YSSILSSLGE NPQRQGLLKT PWRAASAMQF DATA SEQUENCE FTKGYQETIS DVLNDAIFDE DHDEMVIVKD IDMFSMCEHH LVPFVGKVHI DATA SEQUENCE GYLPNKQVLG LSKLARIVEI YSRRLQVQER LTKQIAVAIT EALRPAGVGV DATA SEQUENCE VVEATHMCMV MRGVQKMNSK TVTSTMLGVF REDPKTREEF LTLIRS 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 55 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 55 G C 0.000 174.903 174.900 0.005 0.000 0.946 55 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 56 E N 0.155 120.361 120.200 0.010 0.000 2.880 56 E HA -0.291 4.059 4.350 -0.000 0.000 0.305 56 E C -0.023 176.590 176.600 0.022 0.000 1.377 56 E CA 0.963 57.376 56.400 0.021 0.000 1.484 56 E CB -1.421 28.291 29.700 0.020 0.000 1.884 56 E HN 1.163 nan 8.360 nan 0.000 0.555 57 R N -0.172 120.342 120.500 0.023 0.000 2.980 57 R HA -0.138 4.202 4.340 -0.000 0.000 0.178 57 R C -2.599 173.717 176.300 0.027 0.000 1.122 57 R CA 0.740 56.854 56.100 0.022 0.000 1.047 57 R CB -1.599 28.709 30.300 0.014 0.000 2.665 57 R HN 0.110 nan 8.270 nan 0.000 0.315 58 P HA -0.031 nan 4.420 nan 0.000 0.263 58 P C -0.469 176.850 177.300 0.031 0.000 1.175 58 P CA 0.167 63.294 63.100 0.045 0.000 0.761 58 P CB 0.455 32.181 31.700 0.043 0.000 0.794 59 R N 2.052 122.572 120.500 0.035 0.000 2.215 59 R HA 0.403 4.743 4.340 -0.000 0.000 0.336 59 R C 0.184 176.501 176.300 0.028 0.000 0.996 59 R CA -0.130 55.983 56.100 0.021 0.000 0.847 59 R CB 0.182 30.485 30.300 0.004 0.000 1.127 59 R HN 0.542 nan 8.270 nan 0.000 0.465 60 S N 0.660 116.373 115.700 0.022 0.000 2.719 60 S HA 0.182 4.652 4.470 -0.000 0.000 0.285 60 S C 0.982 175.595 174.600 0.021 0.000 1.137 60 S CA -0.841 57.370 58.200 0.020 0.000 1.012 60 S CB 0.961 64.169 63.200 0.014 0.000 1.134 60 S HN 0.682 nan 8.310 nan 0.000 0.544 61 E N 0.146 120.357 120.200 0.019 0.000 2.444 61 E HA -0.247 4.103 4.350 -0.000 0.000 0.204 61 E C 1.435 178.050 176.600 0.025 0.000 1.049 61 E CA 1.112 57.526 56.400 0.023 0.000 0.872 61 E CB -0.080 29.631 29.700 0.018 0.000 0.791 61 E HN 0.772 nan 8.360 nan 0.000 0.548 62 E N -0.444 119.768 120.200 0.021 0.000 2.340 62 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 62 E C 0.647 177.261 176.600 0.023 0.000 0.996 62 E CA 0.694 57.106 56.400 0.020 0.000 0.869 62 E CB 0.366 30.075 29.700 0.015 0.000 0.835 62 E HN 0.221 nan 8.360 nan 0.000 0.493 63 D N -0.260 120.154 120.400 0.023 0.000 2.423 63 D HA 0.014 4.654 4.640 -0.000 0.000 0.212 63 D C 0.817 177.136 176.300 0.032 0.000 1.060 63 D CA 0.155 54.169 54.000 0.023 0.000 0.872 63 D CB 0.005 40.814 40.800 0.015 0.000 1.012 63 D HN 0.025 nan 8.370 nan 0.000 0.503 64 N N 0.597 119.320 118.700 0.038 0.000 2.461 64 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 64 N C 1.087 176.637 175.510 0.066 0.000 1.134 64 N CA 0.346 53.428 53.050 0.052 0.000 0.878 64 N CB 0.442 38.958 38.487 0.049 0.000 0.972 64 N HN 0.288 nan 8.380 nan 0.000 0.456 65 E N -0.510 119.725 120.200 0.058 0.000 2.485 65 E HA 0.167 4.517 4.350 -0.000 0.000 0.213 65 E C 0.618 177.260 176.600 0.070 0.000 0.923 65 E CA 0.074 56.514 56.400 0.068 0.000 1.054 65 E CB 0.432 30.162 29.700 0.050 0.000 1.077 65 E HN 0.213 nan 8.360 nan 0.000 0.509 66 L N 1.128 122.383 121.223 0.054 0.000 2.700 66 L HA 0.274 4.614 4.340 -0.000 0.000 0.234 66 L C 0.520 177.416 176.870 0.044 0.000 1.156 66 L CA 0.068 54.936 54.840 0.046 0.000 0.946 66 L CB 0.225 42.303 42.059 0.031 0.000 1.216 66 L HN 0.020 nan 8.230 nan 0.000 0.493 67 N N -1.493 117.239 118.700 0.055 0.000 2.145 67 N HA 0.041 4.781 4.740 -0.000 0.000 0.219 67 N C 1.155 176.704 175.510 0.065 0.000 1.266 67 N CA -0.112 52.965 53.050 0.045 0.000 0.902 67 N CB 0.644 39.152 38.487 0.036 0.000 1.078 67 N HN 0.018 nan 8.380 nan 0.000 0.513 68 L N 2.745 124.030 121.223 0.103 0.000 1.961 68 L HA 0.129 4.469 4.340 -0.000 0.000 0.209 68 L C -0.979 175.951 176.870 0.099 0.000 1.075 68 L CA 2.086 57.013 54.840 0.145 0.000 0.749 68 L CB -1.204 40.995 42.059 0.233 0.000 0.890 68 L HN 0.014 nan 8.230 nan 0.000 0.433 69 P HA -0.175 nan 4.420 nan 0.000 0.219 69 P C 0.560 177.821 177.300 -0.066 0.000 1.144 69 P CA 1.769 64.898 63.100 0.049 0.000 0.806 69 P CB -0.296 31.508 31.700 0.173 0.000 0.771 70 N N -0.153 118.532 118.700 -0.025 0.000 2.207 70 N HA -0.022 4.718 4.740 -0.000 0.000 0.182 70 N C 1.993 177.452 175.510 -0.084 0.000 1.020 70 N CA 0.849 53.869 53.050 -0.050 0.000 0.858 70 N CB -1.096 37.375 38.487 -0.027 0.000 0.991 70 N HN 0.161 nan 8.380 nan 0.000 0.427 71 L N 0.357 121.553 121.223 -0.045 0.000 2.046 71 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 71 L C 2.344 179.202 176.870 -0.020 0.000 1.077 71 L CA 1.096 55.931 54.840 -0.008 0.000 0.747 71 L CB -0.574 41.562 42.059 0.128 0.000 0.896 71 L HN 0.175 nan 8.230 nan 0.000 0.432 72 A N 0.187 122.886 122.820 -0.201 0.000 1.883 72 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 72 A C 2.545 179.917 177.584 -0.353 0.000 1.186 72 A CA 1.978 53.711 52.037 -0.507 0.000 0.624 72 A CB -0.803 17.342 19.000 -1.425 0.000 0.822 72 A HN 0.416 nan 8.150 nan 0.000 0.444 73 A N -0.120 122.533 122.820 -0.279 0.000 1.851 73 A HA 0.087 4.407 4.320 -0.000 0.000 0.216 73 A C 2.580 180.076 177.584 -0.147 0.000 1.195 73 A CA 2.606 54.534 52.037 -0.181 0.000 0.622 73 A CB -1.287 17.637 19.000 -0.127 0.000 0.831 73 A HN 1.207 nan 8.150 nan 0.000 0.444 74 A N -1.555 121.162 122.820 -0.171 0.000 1.892 74 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 74 A C 2.134 179.571 177.584 -0.245 0.000 1.188 74 A CA 1.747 53.650 52.037 -0.223 0.000 0.631 74 A CB -0.944 17.871 19.000 -0.308 0.000 0.822 74 A HN 0.651 nan 8.150 nan 0.000 0.447 75 Y N -0.341 119.887 120.300 -0.119 0.000 2.293 75 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 75 Y C 3.162 178.998 175.900 -0.106 0.000 1.137 75 Y CA 1.348 59.385 58.100 -0.106 0.000 1.202 75 Y CB -0.083 38.306 38.460 -0.119 0.000 0.990 75 Y HN 0.416 nan 8.280 nan 0.000 0.537 76 S N -1.000 114.696 115.700 -0.006 0.000 2.383 76 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 76 S C 2.355 176.936 174.600 -0.032 0.000 1.026 76 S CA 1.423 59.599 58.200 -0.040 0.000 0.981 76 S CB -0.579 62.565 63.200 -0.094 0.000 0.818 76 S HN 0.460 nan 8.310 nan 0.000 0.472 77 S N 0.887 116.556 115.700 -0.052 0.000 2.345 77 S HA -0.021 4.449 4.470 -0.000 0.000 0.220 77 S C 1.851 176.431 174.600 -0.034 0.000 1.031 77 S CA 1.290 59.462 58.200 -0.048 0.000 0.996 77 S CB -0.718 62.441 63.200 -0.068 0.000 0.882 77 S HN 0.612 nan 8.310 nan 0.000 0.445 78 I N 1.748 122.295 120.570 -0.039 0.000 2.113 78 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 78 I C 2.415 178.538 176.117 0.010 0.000 1.064 78 I CA 1.503 62.794 61.300 -0.015 0.000 1.320 78 I CB -0.528 37.474 38.000 0.004 0.000 1.028 78 I HN 0.353 nan 8.210 nan 0.000 0.406 79 L N -0.025 121.213 121.223 0.025 0.000 2.064 79 L HA -0.316 4.024 4.340 -0.000 0.000 0.216 79 L C 2.638 179.514 176.870 0.009 0.000 1.077 79 L CA 1.767 56.619 54.840 0.021 0.000 0.766 79 L CB -0.616 41.455 42.059 0.019 0.000 0.890 79 L HN 0.306 nan 8.230 nan 0.000 0.435 80 S N -1.076 114.625 115.700 0.001 0.000 2.362 80 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 80 S C 2.006 176.604 174.600 -0.003 0.000 1.032 80 S CA 1.161 59.360 58.200 -0.002 0.000 0.973 80 S CB 0.042 63.238 63.200 -0.006 0.000 0.849 80 S HN 0.346 nan 8.310 nan 0.000 0.465 81 S N 1.694 117.390 115.700 -0.008 0.000 2.469 81 S HA 0.099 4.569 4.470 -0.000 0.000 0.238 81 S C 1.397 175.995 174.600 -0.004 0.000 0.998 81 S CA 0.649 58.844 58.200 -0.009 0.000 0.957 81 S CB -0.287 62.904 63.200 -0.015 0.000 0.764 81 S HN 0.373 nan 8.310 nan 0.000 0.514 82 L N 0.344 121.568 121.223 0.000 0.000 2.591 82 L HA 0.204 4.544 4.340 -0.000 0.000 0.228 82 L C 1.628 178.500 176.870 0.003 0.000 1.133 82 L CA 0.334 55.177 54.840 0.004 0.000 0.880 82 L CB -0.397 41.667 42.059 0.010 0.000 1.033 82 L HN 0.469 nan 8.230 nan 0.000 0.450 83 G N 0.627 109.428 108.800 0.002 0.000 2.136 83 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 83 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 83 G C 0.033 174.935 174.900 0.003 0.000 0.989 83 G CA 0.384 45.485 45.100 0.002 0.000 0.682 83 G HN 0.377 nan 8.290 nan 0.000 0.522 84 E N -0.189 120.014 120.200 0.005 0.000 2.254 84 E HA 0.615 4.965 4.350 -0.000 0.000 0.258 84 E C 0.069 176.673 176.600 0.007 0.000 1.033 84 E CA -1.044 55.359 56.400 0.006 0.000 0.893 84 E CB 0.563 30.267 29.700 0.008 0.000 1.204 84 E HN 0.139 nan 8.360 nan 0.000 0.425 85 N N 1.376 120.080 118.700 0.008 0.000 2.437 85 N HA 0.303 5.043 4.740 -0.000 0.000 0.259 85 N C -2.326 173.191 175.510 0.013 0.000 0.983 85 N CA -2.143 50.913 53.050 0.010 0.000 0.937 85 N CB 1.452 39.945 38.487 0.010 0.000 1.122 85 N HN 0.193 nan 8.380 nan 0.000 0.499 86 P HA 0.095 nan 4.420 nan 0.000 0.242 86 P C 0.260 177.577 177.300 0.027 0.000 1.197 86 P CA 0.567 63.679 63.100 0.019 0.000 0.765 86 P CB 0.503 32.212 31.700 0.015 0.000 0.936 87 Q N -1.139 118.676 119.800 0.024 0.000 2.319 87 Q HA 0.158 4.498 4.340 -0.000 0.000 0.202 87 Q C 0.601 176.615 176.000 0.024 0.000 0.896 87 Q CA 0.042 55.861 55.803 0.027 0.000 0.942 87 Q CB -0.133 28.618 28.738 0.022 0.000 1.083 87 Q HN 0.147 nan 8.270 nan 0.000 0.510 88 R N 0.241 120.753 120.500 0.021 0.000 2.643 88 R HA 0.018 4.358 4.340 -0.000 0.000 0.270 88 R C 1.143 177.455 176.300 0.020 0.000 1.061 88 R CA 0.045 56.155 56.100 0.017 0.000 1.107 88 R CB 0.470 30.779 30.300 0.014 0.000 0.999 88 R HN 0.277 nan 8.270 nan 0.000 0.460 89 Q N 1.829 121.639 119.800 0.017 0.000 2.077 89 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 89 Q C 1.785 177.797 176.000 0.019 0.000 0.989 89 Q CA 2.401 58.214 55.803 0.017 0.000 0.853 89 Q CB -0.215 28.531 28.738 0.012 0.000 0.907 89 Q HN 0.958 nan 8.270 nan 0.000 0.418 90 G N 0.625 109.433 108.800 0.015 0.000 2.480 90 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 90 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 90 G C 1.066 175.977 174.900 0.018 0.000 1.200 90 G CA 0.898 46.006 45.100 0.013 0.000 0.782 90 G HN 0.301 nan 8.290 nan 0.000 0.554 91 L N 0.767 122.002 121.223 0.020 0.000 2.645 91 L HA 0.305 4.645 4.340 -0.000 0.000 0.234 91 L C 2.022 178.918 176.870 0.044 0.000 1.165 91 L CA -0.089 54.766 54.840 0.025 0.000 0.944 91 L CB -0.191 41.879 42.059 0.018 0.000 1.149 91 L HN 0.059 nan 8.230 nan 0.000 0.446 92 L N 0.233 121.486 121.223 0.051 0.000 2.012 92 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 92 L C 1.895 178.841 176.870 0.127 0.000 1.073 92 L CA 1.903 56.787 54.840 0.073 0.000 0.748 92 L CB -0.290 41.805 42.059 0.060 0.000 0.891 92 L HN 0.282 nan 8.230 nan 0.000 0.431 93 K N -1.933 118.550 120.400 0.138 0.000 2.414 93 K HA 0.140 4.460 4.320 -0.000 0.000 0.204 93 K C 1.454 178.179 176.600 0.208 0.000 1.026 93 K CA 0.253 56.693 56.287 0.255 0.000 1.108 93 K CB 0.378 32.993 32.500 0.191 0.000 0.855 93 K HN 0.212 nan 8.250 nan 0.000 0.517 94 T N 2.137 116.746 114.554 0.092 0.000 2.803 94 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 94 T C -1.047 173.632 174.700 -0.035 0.000 1.052 94 T CA 1.086 63.198 62.100 0.020 0.000 1.136 94 T CB -0.694 68.170 68.868 -0.006 0.000 0.864 94 T HN 0.271 nan 8.240 nan 0.000 0.467 95 P HA -0.139 nan 4.420 nan 0.000 0.215 95 P C 0.895 178.065 177.300 -0.216 0.000 1.157 95 P CA 1.367 64.361 63.100 -0.177 0.000 0.868 95 P CB -0.345 31.151 31.700 -0.340 0.000 0.788 96 W N 0.936 122.243 121.300 0.012 0.000 2.335 96 W HA -0.067 4.593 4.660 0.000 0.000 0.311 96 W C 2.964 179.468 176.519 -0.025 0.000 1.213 96 W CA 0.856 58.207 57.345 0.010 0.000 1.274 96 W CB -1.048 28.418 29.460 0.011 0.000 1.148 96 W HN -0.106 nan 8.180 nan 0.000 0.498 97 R N 0.205 120.800 120.500 0.158 0.000 2.070 97 R HA -0.109 4.231 4.340 -0.000 0.000 0.233 97 R C 2.361 178.619 176.300 -0.070 0.000 1.137 97 R CA 1.613 57.741 56.100 0.046 0.000 0.945 97 R CB -1.340 28.969 30.300 0.016 0.000 0.845 97 R HN 0.181 nan 8.270 nan 0.000 0.430 98 A N 1.244 123.922 122.820 -0.236 0.000 2.070 98 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 98 A C 2.294 179.543 177.584 -0.558 0.000 1.159 98 A CA 1.491 53.221 52.037 -0.511 0.000 0.656 98 A CB -0.404 18.052 19.000 -0.906 0.000 0.800 98 A HN 0.427 nan 8.150 nan 0.000 0.453 99 A N -1.000 121.651 122.820 -0.282 0.000 1.854 99 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 99 A C 2.455 180.101 177.584 0.103 0.000 1.192 99 A CA 1.830 53.886 52.037 0.032 0.000 0.611 99 A CB -1.029 18.035 19.000 0.107 0.000 0.832 99 A HN 0.478 nan 8.150 nan 0.000 0.442 100 S N -0.487 115.280 115.700 0.111 0.000 2.368 100 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 100 S C 2.172 176.880 174.600 0.180 0.000 1.030 100 S CA 1.600 59.891 58.200 0.152 0.000 0.999 100 S CB -0.490 62.795 63.200 0.143 0.000 0.844 100 S HN 0.770 nan 8.310 nan 0.000 0.459 101 A N 1.433 124.331 122.820 0.131 0.000 1.845 101 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 101 A C 2.157 179.987 177.584 0.411 0.000 1.195 101 A CA 2.098 54.278 52.037 0.238 0.000 0.616 101 A CB -0.951 18.116 19.000 0.112 0.000 0.832 101 A HN 0.573 nan 8.150 nan 0.000 0.443 102 M N 0.246 119.970 119.600 0.206 0.000 2.108 102 M HA -0.287 4.193 4.480 -0.000 0.000 0.257 102 M C 2.121 178.615 176.300 0.323 0.000 1.071 102 M CA 2.229 57.673 55.300 0.241 0.000 1.093 102 M CB -0.851 31.885 32.600 0.226 0.000 1.345 102 M HN 0.572 nan 8.290 nan 0.000 0.403 103 Q N -1.542 118.420 119.800 0.270 0.000 2.061 103 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 103 Q C 2.124 178.267 176.000 0.239 0.000 0.984 103 Q CA 2.098 58.036 55.803 0.224 0.000 0.846 103 Q CB -0.632 28.211 28.738 0.176 0.000 0.902 103 Q HN 0.627 nan 8.270 nan 0.000 0.421 104 F N 0.629 120.657 119.950 0.129 0.000 2.046 104 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 104 F C 1.746 177.533 175.800 -0.022 0.000 1.123 104 F CA 1.468 59.473 58.000 0.009 0.000 1.199 104 F CB -0.212 38.735 39.000 -0.088 0.000 0.972 104 F HN -0.044 nan 8.300 nan 0.000 0.474 105 F N 0.199 120.362 119.950 0.355 0.000 2.346 105 F HA -0.152 4.375 4.527 -0.000 0.000 0.301 105 F C 1.697 177.561 175.800 0.108 0.000 1.070 105 F CA 1.416 59.542 58.000 0.211 0.000 1.407 105 F CB -1.116 37.965 39.000 0.134 0.000 1.072 105 F HN 0.023 nan 8.300 nan 0.000 0.543 106 T N -2.739 111.986 114.554 0.285 0.000 3.416 106 T HA 0.234 4.584 4.350 -0.000 0.000 0.245 106 T C 0.700 175.539 174.700 0.232 0.000 1.081 106 T CA -0.673 61.594 62.100 0.278 0.000 1.190 106 T CB -0.124 69.020 68.868 0.459 0.000 1.068 106 T HN 0.420 nan 8.240 nan 0.000 0.580 107 K N -0.174 120.242 120.400 0.026 0.000 2.353 107 K HA 0.349 4.669 4.320 -0.000 0.000 0.195 107 K C 2.134 178.709 176.600 -0.042 0.000 1.031 107 K CA 0.039 56.310 56.287 -0.026 0.000 1.079 107 K CB -0.177 32.197 32.500 -0.211 0.000 0.857 107 K HN 0.273 nan 8.250 nan 0.000 0.535 108 G N 0.904 109.635 108.800 -0.116 0.000 2.448 108 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 108 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 108 G C 0.865 175.694 174.900 -0.117 0.000 1.127 108 G CA 0.603 45.616 45.100 -0.145 0.000 0.766 108 G HN 0.299 nan 8.290 nan 0.000 0.552 109 Y N 1.098 121.413 120.300 0.024 0.000 2.145 109 Y HA -0.128 4.422 4.550 -0.000 0.000 0.286 109 Y C 2.652 178.564 175.900 0.019 0.000 1.145 109 Y CA 1.373 59.488 58.100 0.026 0.000 1.148 109 Y CB -0.187 38.285 38.460 0.020 0.000 0.981 109 Y HN 0.357 nan 8.280 nan 0.000 0.507 110 Q N 1.626 121.529 119.800 0.171 0.000 2.903 110 Q HA 0.143 4.483 4.340 -0.000 0.000 0.295 110 Q C -1.098 174.926 176.000 0.041 0.000 1.157 110 Q CA 0.320 56.176 55.803 0.087 0.000 0.930 110 Q CB -0.634 28.141 28.738 0.063 0.000 1.571 110 Q HN 0.459 nan 8.270 nan 0.000 0.440 111 E N 0.452 120.678 120.200 0.044 0.000 2.375 111 E HA 0.319 4.669 4.350 -0.000 0.000 0.280 111 E C -1.353 175.268 176.600 0.035 0.000 0.972 111 E CA -0.730 55.682 56.400 0.019 0.000 0.782 111 E CB 2.176 31.872 29.700 -0.007 0.000 1.229 111 E HN 0.144 nan 8.360 nan 0.000 0.439 112 T N 2.090 116.656 114.554 0.020 0.000 2.786 112 T HA 0.233 4.583 4.350 -0.000 0.000 0.283 112 T C 1.388 176.091 174.700 0.004 0.000 0.992 112 T CA -0.510 61.607 62.100 0.027 0.000 0.954 112 T CB 0.616 69.498 68.868 0.023 0.000 0.934 112 T HN 0.381 nan 8.240 nan 0.000 0.440 113 I N 1.934 122.507 120.570 0.005 0.000 2.147 113 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 113 I C 2.577 178.672 176.117 -0.036 0.000 1.059 113 I CA 1.657 62.932 61.300 -0.042 0.000 1.320 113 I CB -0.947 37.032 38.000 -0.035 0.000 1.021 113 I HN 0.562 nan 8.210 nan 0.000 0.415 114 S N 0.108 115.800 115.700 -0.013 0.000 2.383 114 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 114 S C 1.560 176.152 174.600 -0.014 0.000 1.030 114 S CA 1.721 59.915 58.200 -0.011 0.000 1.002 114 S CB -0.418 62.782 63.200 0.000 0.000 0.829 114 S HN 0.506 nan 8.310 nan 0.000 0.467 115 D N 0.305 120.697 120.400 -0.013 0.000 2.348 115 D HA 0.127 4.767 4.640 -0.000 0.000 0.211 115 D C 1.666 177.951 176.300 -0.024 0.000 0.998 115 D CA 0.167 54.158 54.000 -0.014 0.000 0.873 115 D CB 0.036 40.830 40.800 -0.009 0.000 0.925 115 D HN 0.207 nan 8.370 nan 0.000 0.524 116 V N 0.461 120.354 119.914 -0.035 0.000 2.535 116 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 116 V C 1.520 177.584 176.094 -0.049 0.000 1.045 116 V CA 0.665 62.934 62.300 -0.050 0.000 1.058 116 V CB -0.017 31.760 31.823 -0.077 0.000 0.689 116 V HN 0.063 nan 8.190 nan 0.000 0.461 117 L N -0.261 120.935 121.223 -0.045 0.000 2.483 117 L HA 0.208 4.548 4.340 -0.000 0.000 0.159 117 L C 1.146 178.003 176.870 -0.023 0.000 1.273 117 L CA 1.764 56.582 54.840 -0.038 0.000 2.526 117 L CB -0.889 41.150 42.059 -0.033 0.000 2.598 117 L HN 0.567 nan 8.230 nan 0.000 0.766 118 N N -2.536 116.156 118.700 -0.014 0.000 1.450 118 N HA -0.218 4.522 4.740 -0.000 0.000 0.209 118 N C -1.059 174.452 175.510 0.002 0.000 0.901 118 N CA 0.807 53.854 53.050 -0.005 0.000 1.212 118 N CB -1.388 37.095 38.487 -0.007 0.000 1.648 118 N HN 0.505 nan 8.380 nan 0.000 0.418 119 D N 0.913 121.316 120.400 0.006 0.000 7.487 119 D HA 0.087 4.727 4.640 -0.000 0.000 0.225 119 D C -0.177 176.136 176.300 0.023 0.000 1.430 119 D CA 1.366 55.375 54.000 0.015 0.000 1.103 119 D CB -1.196 39.611 40.800 0.012 0.000 1.630 119 D HN 0.672 nan 8.370 nan 0.000 0.933 120 A N 2.304 125.145 122.820 0.035 0.000 3.264 120 A HA 0.292 4.612 4.320 -0.000 0.000 0.299 120 A C 0.543 178.181 177.584 0.089 0.000 1.272 120 A CA -0.703 51.363 52.037 0.049 0.000 1.030 120 A CB -0.303 18.721 19.000 0.041 0.000 1.102 120 A HN 0.276 nan 8.150 nan 0.000 0.615 121 I N -0.383 120.238 120.570 0.085 0.000 3.331 121 I HA -0.262 3.908 4.170 -0.000 0.000 0.355 121 I C 0.473 176.693 176.117 0.171 0.000 1.130 121 I CA 1.073 62.440 61.300 0.112 0.000 1.538 121 I CB -0.029 38.016 38.000 0.074 0.000 1.241 121 I HN 0.526 nan 8.210 nan 0.000 0.494 122 F N 6.096 126.062 119.950 0.027 0.000 2.508 122 F HA 0.276 4.803 4.527 -0.000 0.000 0.329 122 F C 1.054 176.871 175.800 0.028 0.000 1.198 122 F CA -0.455 57.563 58.000 0.030 0.000 1.268 122 F CB -0.063 38.950 39.000 0.022 0.000 1.584 122 F HN 0.578 nan 8.300 nan 0.000 0.570 123 D N 1.027 121.320 120.400 -0.178 0.000 2.162 123 D HA -0.136 4.504 4.640 -0.000 0.000 0.203 123 D C 1.850 177.924 176.300 -0.375 0.000 0.967 123 D CA 1.679 55.562 54.000 -0.194 0.000 0.840 123 D CB 0.189 40.933 40.800 -0.093 0.000 0.972 123 D HN 0.698 nan 8.370 nan 0.000 0.482 124 E N -0.289 119.625 120.200 -0.477 0.000 4.711 124 E HA -0.358 3.992 4.350 -0.000 0.000 0.183 124 E C -0.286 176.187 176.600 -0.212 0.000 1.334 124 E CA 1.690 57.808 56.400 -0.469 0.000 2.263 124 E CB -1.487 27.703 29.700 -0.850 0.000 1.886 124 E HN 0.298 nan 8.360 nan 0.000 0.347 125 D N -0.305 119.986 120.400 -0.183 0.000 2.346 125 D HA 0.122 4.762 4.640 -0.000 0.000 0.267 125 D C 0.324 176.631 176.300 0.011 0.000 1.320 125 D CA 1.499 55.453 54.000 -0.078 0.000 0.951 125 D CB -0.021 40.733 40.800 -0.076 0.000 1.079 125 D HN 0.521 nan 8.370 nan 0.000 0.509 126 H N 2.062 121.073 119.070 -0.097 0.000 1.790 126 H HA -0.109 4.447 4.556 -0.000 0.000 0.117 126 H C -0.479 174.799 175.328 -0.083 0.000 1.193 126 H CA 0.348 56.343 56.048 -0.088 0.000 0.590 126 H CB -0.092 29.608 29.762 -0.102 0.000 0.363 126 H HN 0.420 nan 8.280 nan 0.000 0.217 127 D N 1.547 121.906 120.400 -0.068 0.000 2.702 127 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 127 D C -0.810 175.346 176.300 -0.240 0.000 1.164 127 D CA 1.224 55.142 54.000 -0.136 0.000 0.638 127 D CB -1.186 39.572 40.800 -0.070 0.000 1.041 127 D HN 0.401 nan 8.370 nan 0.000 0.422 128 E N -0.470 119.429 120.200 -0.501 0.000 2.290 128 E HA 0.221 4.571 4.350 -0.000 0.000 0.274 128 E C 0.106 176.370 176.600 -0.560 0.000 0.889 128 E CA -1.109 54.965 56.400 -0.543 0.000 0.760 128 E CB 1.462 30.797 29.700 -0.608 0.000 1.206 128 E HN 0.385 nan 8.360 nan 0.000 0.419 129 M N 2.741 122.170 119.600 -0.284 0.000 2.274 129 M HA -0.059 4.421 4.480 -0.000 0.000 0.377 129 M C -0.895 175.325 176.300 -0.133 0.000 1.428 129 M CA 0.574 55.782 55.300 -0.154 0.000 0.907 129 M CB 0.129 32.726 32.600 -0.005 0.000 1.974 129 M HN 0.180 nan 8.290 nan 0.000 0.479 130 V N 7.219 127.039 119.914 -0.157 0.000 2.667 130 V HA 0.619 4.739 4.120 -0.000 0.000 0.308 130 V C -0.138 176.057 176.094 0.168 0.000 1.048 130 V CA -0.722 61.556 62.300 -0.038 0.000 0.928 130 V CB 2.171 33.882 31.823 -0.186 0.000 1.004 130 V HN 0.764 nan 8.190 nan 0.000 0.444 131 I N 3.062 123.753 120.570 0.202 0.000 2.619 131 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 131 I C -1.186 175.048 176.117 0.196 0.000 1.100 131 I CA -0.791 60.656 61.300 0.246 0.000 1.043 131 I CB 2.503 40.636 38.000 0.221 0.000 1.239 131 I HN 0.240 nan 8.210 nan 0.000 0.420 132 V N 5.873 125.900 119.914 0.188 0.000 2.289 132 V HA 0.260 4.380 4.120 -0.000 0.000 0.272 132 V C -0.069 176.098 176.094 0.122 0.000 1.026 132 V CA -0.734 61.639 62.300 0.122 0.000 0.807 132 V CB 1.007 32.876 31.823 0.076 0.000 1.044 132 V HN 0.756 nan 8.190 nan 0.000 0.443 133 K N 1.699 122.182 120.400 0.138 0.000 2.132 133 K HA 0.601 4.921 4.320 -0.000 0.000 0.241 133 K C -0.180 176.489 176.600 0.116 0.000 1.000 133 K CA -0.668 55.755 56.287 0.227 0.000 0.911 133 K CB 0.696 33.355 32.500 0.265 0.000 1.093 133 K HN 0.277 nan 8.250 nan 0.000 0.460 134 D N 0.385 120.840 120.400 0.090 0.000 2.697 134 D HA -0.170 4.470 4.640 -0.000 0.000 0.235 134 D C -0.739 175.494 176.300 -0.112 0.000 1.167 134 D CA 0.959 54.928 54.000 -0.052 0.000 0.656 134 D CB -1.214 39.621 40.800 0.058 0.000 1.025 134 D HN 0.506 nan 8.370 nan 0.000 0.419 135 I N 0.564 121.021 120.570 -0.189 0.000 2.352 135 I HA 0.072 4.242 4.170 -0.000 0.000 0.290 135 I C 1.062 177.047 176.117 -0.220 0.000 1.036 135 I CA -0.478 60.725 61.300 -0.162 0.000 1.336 135 I CB 0.798 38.707 38.000 -0.151 0.000 1.407 135 I HN -0.186 nan 8.210 nan 0.000 0.497 136 D N 7.851 128.117 120.400 -0.223 0.000 2.458 136 D HA 0.141 4.781 4.640 -0.000 0.000 0.243 136 D C -0.273 175.668 176.300 -0.599 0.000 1.146 136 D CA 0.611 54.413 54.000 -0.331 0.000 0.877 136 D CB 1.288 41.931 40.800 -0.261 0.000 1.176 136 D HN 0.388 nan 8.370 nan 0.000 0.461 137 M N 4.041 123.282 119.600 -0.598 0.000 2.213 137 M HA 0.287 4.767 4.480 -0.000 0.000 0.286 137 M C -2.053 173.906 176.300 -0.568 0.000 1.008 137 M CA -0.714 54.193 55.300 -0.655 0.000 0.937 137 M CB 1.214 33.638 32.600 -0.293 0.000 1.600 137 M HN 0.094 nan 8.290 nan 0.000 0.450 138 F N 2.084 121.979 119.950 -0.091 0.000 2.467 138 F HA 0.796 5.323 4.527 -0.000 0.000 0.336 138 F C -0.088 175.588 175.800 -0.206 0.000 1.123 138 F CA -0.961 56.968 58.000 -0.118 0.000 0.964 138 F CB 1.289 40.255 39.000 -0.057 0.000 1.136 138 F HN 0.514 nan 8.300 nan 0.000 0.447 139 S N 2.615 118.157 115.700 -0.264 0.000 2.740 139 S HA 0.806 5.276 4.470 -0.000 0.000 0.300 139 S C -1.254 173.052 174.600 -0.490 0.000 1.147 139 S CA -0.779 57.104 58.200 -0.528 0.000 0.871 139 S CB 1.485 63.982 63.200 -1.172 0.000 1.173 139 S HN 0.576 nan 8.310 nan 0.000 0.510 140 M N 2.449 121.859 119.600 -0.316 0.000 2.085 140 M HA 0.299 4.779 4.480 -0.000 0.000 0.309 140 M C -0.622 175.730 176.300 0.086 0.000 0.947 140 M CA -0.460 54.803 55.300 -0.061 0.000 0.918 140 M CB 0.459 33.100 32.600 0.069 0.000 1.504 140 M HN 0.836 nan 8.290 nan 0.000 0.420 141 C N 5.740 125.180 119.300 0.234 0.000 2.662 141 C HA 0.048 4.508 4.460 -0.000 0.000 0.402 141 C C 1.719 176.780 174.990 0.118 0.000 1.397 141 C CA 0.096 59.289 59.018 0.292 0.000 1.575 141 C CB -0.808 27.108 27.740 0.294 0.000 2.406 141 C HN 1.010 nan 8.230 nan 0.000 0.609 142 E N 2.971 123.234 120.200 0.105 0.000 2.478 142 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 142 E C 1.115 177.786 176.600 0.119 0.000 1.046 142 E CA 1.129 57.597 56.400 0.114 0.000 0.870 142 E CB -0.261 29.521 29.700 0.138 0.000 0.818 142 E HN 0.970 nan 8.360 nan 0.000 0.527 143 H N 0.041 119.003 119.070 -0.180 0.000 2.343 143 H HA 0.004 4.560 4.556 -0.000 0.000 0.303 143 H C 1.177 176.284 175.328 -0.369 0.000 1.068 143 H CA 1.333 57.171 56.048 -0.350 0.000 1.359 143 H CB 0.256 29.648 29.762 -0.617 0.000 1.402 143 H HN 0.419 nan 8.280 nan 0.000 0.515 144 H N -0.740 118.457 119.070 0.211 0.000 3.058 144 H HA 0.207 4.763 4.556 -0.000 0.000 0.266 144 H C 0.260 175.648 175.328 0.100 0.000 1.135 144 H CA 0.018 56.141 56.048 0.125 0.000 1.174 144 H CB 1.086 30.915 29.762 0.110 0.000 1.581 144 H HN 0.131 nan 8.280 nan 0.000 0.553 145 L N 1.396 122.694 121.223 0.125 0.000 3.573 145 L HA -0.178 4.162 4.340 -0.000 0.000 0.578 145 L C -1.204 175.728 176.870 0.104 0.000 1.299 145 L CA -0.044 54.857 54.840 0.102 0.000 0.914 145 L CB -1.711 40.399 42.059 0.085 0.000 1.563 145 L HN 0.002 nan 8.230 nan 0.000 0.860 146 V N 0.001 119.999 119.914 0.141 0.000 2.668 146 V HA 0.435 4.555 4.120 -0.000 0.000 0.304 146 V C -2.031 174.142 176.094 0.132 0.000 1.071 146 V CA -1.513 60.864 62.300 0.129 0.000 0.894 146 V CB 2.370 34.317 31.823 0.206 0.000 1.008 146 V HN 0.056 nan 8.190 nan 0.000 0.425 147 P HA 0.074 nan 4.420 nan 0.000 0.261 147 P C -0.993 176.377 177.300 0.117 0.000 1.173 147 P CA 0.401 63.524 63.100 0.039 0.000 0.760 147 P CB -0.042 31.682 31.700 0.040 0.000 0.783 148 F N 2.436 122.377 119.950 -0.015 0.000 2.529 148 F HA 0.751 5.278 4.527 -0.000 0.000 0.320 148 F C -1.435 174.300 175.800 -0.108 0.000 1.118 148 F CA -1.490 56.408 58.000 -0.170 0.000 0.915 148 F CB 0.914 39.588 39.000 -0.544 0.000 1.161 148 F HN 0.021 nan 8.300 nan 0.000 0.445 149 V N 2.721 122.714 119.914 0.132 0.000 3.001 149 V HA 1.029 5.149 4.120 -0.000 0.000 0.314 149 V C 0.043 176.184 176.094 0.079 0.000 1.099 149 V CA -0.080 62.263 62.300 0.071 0.000 0.989 149 V CB 1.188 33.060 31.823 0.083 0.000 1.040 149 V HN 1.371 nan 8.190 nan 0.000 0.434 150 G N 1.932 110.738 108.800 0.011 0.000 2.637 150 G HA2 0.523 4.483 3.960 -0.000 0.000 0.112 150 G HA3 0.523 4.483 3.960 -0.000 0.000 0.112 150 G C -1.509 173.342 174.900 -0.082 0.000 1.181 150 G CA -0.461 44.637 45.100 -0.002 0.000 1.150 150 G HN 0.585 nan 8.290 nan 0.000 0.561 151 K N -1.204 119.141 120.400 -0.092 0.000 2.555 151 K HA 0.676 4.996 4.320 -0.000 0.000 0.279 151 K C -1.624 174.809 176.600 -0.279 0.000 0.986 151 K CA -0.681 55.488 56.287 -0.197 0.000 0.880 151 K CB 2.952 35.343 32.500 -0.182 0.000 1.474 151 K HN 0.395 nan 8.250 nan 0.000 0.433 152 V N 1.004 120.672 119.914 -0.411 0.000 2.962 152 V HA 0.473 4.593 4.120 -0.000 0.000 0.313 152 V C -1.379 174.356 176.094 -0.599 0.000 1.099 152 V CA -0.993 61.078 62.300 -0.382 0.000 0.971 152 V CB 1.862 33.577 31.823 -0.180 0.000 1.028 152 V HN 0.757 nan 8.190 nan 0.000 0.430 153 H N 2.664 121.758 119.070 0.040 0.000 2.667 153 H HA 0.724 5.280 4.556 -0.000 0.000 0.353 153 H C -0.990 174.435 175.328 0.160 0.000 1.072 153 H CA -0.406 55.685 56.048 0.072 0.000 1.214 153 H CB 1.869 31.643 29.762 0.020 0.000 1.600 153 H HN 0.500 nan 8.280 nan 0.000 0.527 154 I N 2.146 122.864 120.570 0.246 0.000 2.465 154 I HA 0.534 4.704 4.170 -0.000 0.000 0.291 154 I C 0.008 176.278 176.117 0.254 0.000 1.014 154 I CA -0.559 60.840 61.300 0.165 0.000 1.093 154 I CB 2.053 40.073 38.000 0.034 0.000 1.267 154 I HN 0.812 nan 8.210 nan 0.000 0.431 155 G N 6.512 115.345 108.800 0.055 0.000 2.883 155 G HA2 0.485 4.445 3.960 -0.000 0.000 0.285 155 G HA3 0.485 4.445 3.960 -0.000 0.000 0.285 155 G C -1.174 173.629 174.900 -0.162 0.000 1.526 155 G CA -0.339 44.802 45.100 0.067 0.000 1.062 155 G HN 0.622 nan 8.290 nan 0.000 0.550 156 Y N 0.446 120.685 120.300 -0.102 0.000 2.596 156 Y HA 0.833 5.383 4.550 -0.000 0.000 0.326 156 Y C -0.709 175.266 175.900 0.126 0.000 1.167 156 Y CA -1.880 56.191 58.100 -0.048 0.000 1.246 156 Y CB 1.924 40.351 38.460 -0.055 0.000 1.347 156 Y HN 0.163 nan 8.280 nan 0.000 0.515 157 L N 3.181 124.493 121.223 0.149 0.000 2.366 157 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 157 L C -2.574 174.236 176.870 -0.100 0.000 1.010 157 L CA -2.119 52.693 54.840 -0.047 0.000 0.879 157 L CB 1.457 43.546 42.059 0.050 0.000 1.228 157 L HN 0.455 nan 8.230 nan 0.000 0.439 158 P HA -0.030 nan 4.420 nan 0.000 0.264 158 P C -0.453 176.818 177.300 -0.047 0.000 1.173 158 P CA 0.550 63.563 63.100 -0.144 0.000 0.761 158 P CB 0.931 32.506 31.700 -0.207 0.000 0.794 159 N N 1.811 120.519 118.700 0.012 0.000 3.170 159 N HA 0.142 4.882 4.740 -0.000 0.000 0.235 159 N C 0.867 176.365 175.510 -0.020 0.000 1.037 159 N CA 0.634 53.690 53.050 0.010 0.000 1.160 159 N CB 0.403 38.919 38.487 0.048 0.000 1.606 159 N HN 0.166 nan 8.380 nan 0.000 0.580 160 K N -1.078 119.321 120.400 -0.000 0.000 2.464 160 K HA 0.311 4.631 4.320 -0.000 0.000 0.206 160 K C -0.649 175.819 176.600 -0.220 0.000 1.186 160 K CA 0.193 56.418 56.287 -0.105 0.000 0.990 160 K CB 1.244 33.853 32.500 0.181 0.000 1.003 160 K HN 0.131 nan 8.250 nan 0.000 0.562 161 Q N 0.326 120.131 119.800 0.008 0.000 2.345 161 Q HA 0.362 4.702 4.340 -0.000 0.000 0.275 161 Q C -1.443 174.633 176.000 0.128 0.000 1.063 161 Q CA -0.583 55.261 55.803 0.068 0.000 0.819 161 Q CB 3.145 32.000 28.738 0.196 0.000 1.356 161 Q HN -0.164 nan 8.270 nan 0.000 0.418 162 V N 2.286 122.276 119.914 0.126 0.000 2.398 162 V HA 0.377 4.497 4.120 -0.000 0.000 0.286 162 V C -0.533 175.669 176.094 0.179 0.000 1.026 162 V CA -0.860 61.577 62.300 0.229 0.000 0.868 162 V CB 1.193 33.109 31.823 0.155 0.000 0.982 162 V HN 0.686 nan 8.190 nan 0.000 0.443 163 L N 4.613 125.934 121.223 0.162 0.000 2.416 163 L HA 0.572 4.912 4.340 -0.000 0.000 0.272 163 L C 1.080 177.979 176.870 0.048 0.000 1.161 163 L CA 0.625 55.484 54.840 0.033 0.000 0.845 163 L CB 0.789 42.785 42.059 -0.105 0.000 1.119 163 L HN 0.795 nan 8.230 nan 0.000 0.464 164 G N 4.807 113.623 108.800 0.027 0.000 2.248 164 G HA2 0.125 4.085 3.960 -0.000 0.000 0.260 164 G HA3 0.125 4.085 3.960 -0.000 0.000 0.260 164 G C 0.903 175.811 174.900 0.014 0.000 1.214 164 G CA -0.359 44.757 45.100 0.026 0.000 0.979 164 G HN 0.789 nan 8.290 nan 0.000 0.454 165 L N 3.191 124.435 121.223 0.035 0.000 2.011 165 L HA -0.313 4.027 4.340 -0.000 0.000 0.225 165 L C 3.296 180.166 176.870 0.000 0.000 1.084 165 L CA 2.828 57.686 54.840 0.030 0.000 0.791 165 L CB -0.951 41.137 42.059 0.048 0.000 0.898 165 L HN 0.754 nan 8.230 nan 0.000 0.440 166 S N -1.585 114.115 115.700 0.000 0.000 2.407 166 S HA -0.263 4.207 4.470 -0.000 0.000 0.235 166 S C 1.961 176.543 174.600 -0.029 0.000 1.036 166 S CA 1.267 59.461 58.200 -0.011 0.000 1.013 166 S CB -0.468 62.728 63.200 -0.006 0.000 0.820 166 S HN 0.333 nan 8.310 nan 0.000 0.476 167 K N 1.246 121.624 120.400 -0.036 0.000 2.217 167 K HA 0.242 4.562 4.320 -0.000 0.000 0.202 167 K C 1.914 178.461 176.600 -0.088 0.000 1.051 167 K CA 0.536 56.787 56.287 -0.059 0.000 0.952 167 K CB -0.845 31.621 32.500 -0.057 0.000 0.736 167 K HN 0.424 nan 8.250 nan 0.000 0.453 168 L N 0.604 121.773 121.223 -0.090 0.000 2.450 168 L HA -0.148 4.192 4.340 -0.000 0.000 0.224 168 L C 2.050 178.855 176.870 -0.108 0.000 1.149 168 L CA 0.970 55.738 54.840 -0.120 0.000 0.816 168 L CB -0.264 41.728 42.059 -0.111 0.000 0.932 168 L HN 0.080 nan 8.230 nan 0.000 0.449 169 A N -0.976 121.793 122.820 -0.084 0.000 2.081 169 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 169 A C 2.282 179.812 177.584 -0.089 0.000 1.158 169 A CA 0.536 52.524 52.037 -0.081 0.000 0.724 169 A CB -0.154 18.813 19.000 -0.056 0.000 0.826 169 A HN 0.250 nan 8.150 nan 0.000 0.463 170 R N 0.447 120.891 120.500 -0.093 0.000 2.062 170 R HA 0.131 4.471 4.340 -0.000 0.000 0.226 170 R C 1.608 177.817 176.300 -0.152 0.000 1.125 170 R CA 1.355 57.395 56.100 -0.099 0.000 0.966 170 R CB -0.644 29.603 30.300 -0.088 0.000 0.861 170 R HN 0.485 nan 8.270 nan 0.000 0.433 171 I N 0.294 120.745 120.570 -0.199 0.000 2.623 171 I HA -0.289 3.881 4.170 -0.000 0.000 0.261 171 I C 1.606 177.513 176.117 -0.350 0.000 1.204 171 I CA 0.876 61.979 61.300 -0.329 0.000 1.444 171 I CB -0.140 37.675 38.000 -0.309 0.000 1.094 171 I HN 0.050 nan 8.210 nan 0.000 0.451 172 V N 0.621 120.416 119.914 -0.198 0.000 2.300 172 V HA -0.233 3.887 4.120 -0.000 0.000 0.241 172 V C 2.429 178.478 176.094 -0.075 0.000 1.034 172 V CA 1.945 64.169 62.300 -0.127 0.000 1.021 172 V CB -0.560 31.192 31.823 -0.118 0.000 0.662 172 V HN 0.494 nan 8.190 nan 0.000 0.458 173 E N 0.298 120.457 120.200 -0.068 0.000 2.333 173 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 173 E C 1.953 178.535 176.600 -0.031 0.000 1.007 173 E CA 1.289 57.677 56.400 -0.020 0.000 0.845 173 E CB -0.170 29.528 29.700 -0.004 0.000 0.766 173 E HN 0.694 nan 8.360 nan 0.000 0.507 174 I N -0.455 120.080 120.570 -0.059 0.000 2.333 174 I HA -0.184 3.986 4.170 -0.000 0.000 0.246 174 I C 1.813 178.032 176.117 0.171 0.000 1.106 174 I CA 0.877 62.168 61.300 -0.015 0.000 1.411 174 I CB -0.288 37.648 38.000 -0.107 0.000 1.082 174 I HN 0.149 nan 8.210 nan 0.000 0.420 175 Y N 0.481 120.726 120.300 -0.091 0.000 2.490 175 Y HA -0.082 4.468 4.550 -0.000 0.000 0.285 175 Y C 2.885 178.732 175.900 -0.088 0.000 1.117 175 Y CA 0.420 58.466 58.100 -0.090 0.000 1.262 175 Y CB 0.157 38.583 38.460 -0.057 0.000 1.043 175 Y HN 0.234 nan 8.280 nan 0.000 0.553 176 S N 0.201 115.953 115.700 0.087 0.000 2.439 176 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 176 S C 1.183 175.770 174.600 -0.021 0.000 1.029 176 S CA 0.031 58.239 58.200 0.014 0.000 0.946 176 S CB -0.223 62.969 63.200 -0.012 0.000 0.797 176 S HN 0.075 nan 8.310 nan 0.000 0.504 177 R N 2.493 122.981 120.500 -0.019 0.000 4.576 177 R HA 0.412 4.752 4.340 -0.000 0.000 0.185 177 R C -0.174 176.038 176.300 -0.147 0.000 1.837 177 R CA 0.151 56.228 56.100 -0.039 0.000 1.520 177 R CB -0.660 29.598 30.300 -0.071 0.000 1.403 177 R HN 0.505 nan 8.270 nan 0.000 0.831 178 R N -0.547 119.863 120.500 -0.151 0.000 2.728 178 R HA 0.328 4.668 4.340 -0.000 0.000 0.274 178 R C -0.956 175.334 176.300 -0.016 0.000 1.030 178 R CA -1.092 54.822 56.100 -0.311 0.000 0.876 178 R CB 1.033 30.929 30.300 -0.674 0.000 1.259 178 R HN 0.051 nan 8.270 nan 0.000 0.468 179 L N 2.476 123.792 121.223 0.154 0.000 2.418 179 L HA 0.220 4.560 4.340 -0.000 0.000 0.274 179 L C 0.238 177.184 176.870 0.126 0.000 1.135 179 L CA 0.310 55.251 54.840 0.168 0.000 0.870 179 L CB 0.242 42.429 42.059 0.214 0.000 1.154 179 L HN 0.385 nan 8.230 nan 0.000 0.462 180 Q N 2.323 122.215 119.800 0.153 0.000 2.683 180 Q HA 0.678 5.018 4.340 -0.000 0.000 0.302 180 Q C -1.309 174.815 176.000 0.206 0.000 1.042 180 Q CA -0.767 55.143 55.803 0.178 0.000 0.773 180 Q CB 3.157 32.018 28.738 0.206 0.000 1.508 180 Q HN 0.338 nan 8.270 nan 0.000 0.459 181 V N 0.948 120.935 119.914 0.120 0.000 2.735 181 V HA 0.181 4.301 4.120 -0.000 0.000 0.310 181 V C 0.897 176.985 176.094 -0.011 0.000 1.061 181 V CA -0.518 61.770 62.300 -0.020 0.000 0.913 181 V CB 1.761 33.551 31.823 -0.056 0.000 1.005 181 V HN 0.822 nan 8.190 nan 0.000 0.428 182 Q N 1.597 121.301 119.800 -0.161 0.000 2.050 182 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 182 Q C 1.634 177.619 176.000 -0.025 0.000 0.980 182 Q CA 2.312 58.045 55.803 -0.117 0.000 0.840 182 Q CB 0.114 28.743 28.738 -0.181 0.000 0.898 182 Q HN 0.873 nan 8.270 nan 0.000 0.424 183 E N 0.188 120.361 120.200 -0.046 0.000 2.108 183 E HA -0.269 4.081 4.350 -0.000 0.000 0.203 183 E C 1.848 178.447 176.600 -0.003 0.000 1.022 183 E CA 1.852 58.239 56.400 -0.021 0.000 0.823 183 E CB -0.178 29.505 29.700 -0.028 0.000 0.744 183 E HN 0.282 nan 8.360 nan 0.000 0.456 184 R N 0.069 120.568 120.500 -0.003 0.000 2.080 184 R HA 0.040 4.380 4.340 -0.000 0.000 0.222 184 R C 2.423 178.724 176.300 0.002 0.000 1.107 184 R CA 0.572 56.667 56.100 -0.007 0.000 0.980 184 R CB -0.349 29.939 30.300 -0.020 0.000 0.879 184 R HN 0.267 nan 8.270 nan 0.000 0.439 185 L N 1.195 122.444 121.223 0.045 0.000 2.051 185 L HA -0.224 4.116 4.340 -0.000 0.000 0.214 185 L C 1.704 178.631 176.870 0.095 0.000 1.076 185 L CA 2.117 57.010 54.840 0.088 0.000 0.758 185 L CB -0.504 41.664 42.059 0.182 0.000 0.890 185 L HN 0.359 nan 8.230 nan 0.000 0.433 186 T N -0.530 114.067 114.554 0.072 0.000 2.496 186 T HA -0.313 4.037 4.350 -0.000 0.000 0.254 186 T C 1.689 176.423 174.700 0.056 0.000 1.161 186 T CA 1.687 63.824 62.100 0.061 0.000 1.231 186 T CB -0.400 68.496 68.868 0.045 0.000 0.866 186 T HN 0.280 nan 8.240 nan 0.000 0.396 187 K N 0.904 121.325 120.400 0.034 0.000 2.127 187 K HA -0.312 4.008 4.320 -0.000 0.000 0.212 187 K C 2.438 179.067 176.600 0.049 0.000 1.050 187 K CA 1.886 58.189 56.287 0.026 0.000 0.929 187 K CB -0.225 32.282 32.500 0.011 0.000 0.715 187 K HN 0.421 nan 8.250 nan 0.000 0.457 188 Q N 0.253 120.086 119.800 0.055 0.000 2.014 188 Q HA -0.195 4.145 4.340 -0.000 0.000 0.207 188 Q C 2.305 178.512 176.000 0.344 0.000 0.993 188 Q CA 2.194 58.069 55.803 0.119 0.000 0.850 188 Q CB -0.253 28.390 28.738 -0.157 0.000 0.916 188 Q HN 0.467 nan 8.270 nan 0.000 0.417 189 I N 0.653 121.412 120.570 0.316 0.000 2.248 189 I HA -0.337 3.833 4.170 -0.000 0.000 0.248 189 I C 2.384 178.512 176.117 0.019 0.000 1.107 189 I CA 0.899 62.279 61.300 0.132 0.000 1.373 189 I CB -0.549 37.489 38.000 0.065 0.000 1.055 189 I HN 0.203 nan 8.210 nan 0.000 0.418 190 A N 0.922 123.753 122.820 0.020 0.000 1.827 190 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 190 A C 2.361 179.931 177.584 -0.023 0.000 1.212 190 A CA 2.080 54.096 52.037 -0.036 0.000 0.624 190 A CB -1.224 17.756 19.000 -0.034 0.000 0.853 190 A HN 0.151 nan 8.150 nan 0.000 0.450 191 V N 0.099 120.022 119.914 0.013 0.000 2.232 191 V HA -0.423 3.697 4.120 -0.000 0.000 0.254 191 V C 3.007 179.113 176.094 0.019 0.000 1.058 191 V CA 3.121 65.436 62.300 0.024 0.000 1.048 191 V CB -1.787 30.067 31.823 0.051 0.000 0.668 191 V HN 0.809 nan 8.190 nan 0.000 0.462 192 A N -0.212 122.644 122.820 0.060 0.000 1.916 192 A HA -0.352 3.968 4.320 -0.000 0.000 0.224 192 A C 2.104 179.652 177.584 -0.061 0.000 1.366 192 A CA 3.019 55.059 52.037 0.006 0.000 0.692 192 A CB -0.900 18.047 19.000 -0.088 0.000 0.841 192 A HN 0.589 nan 8.150 nan 0.000 0.480 193 I N -1.065 119.448 120.570 -0.095 0.000 2.099 193 I HA -0.277 3.893 4.170 -0.000 0.000 0.239 193 I C 2.704 178.767 176.117 -0.090 0.000 1.066 193 I CA 2.004 63.223 61.300 -0.135 0.000 1.324 193 I CB -0.877 37.012 38.000 -0.184 0.000 1.037 193 I HN 0.362 nan 8.210 nan 0.000 0.401 194 T N 0.251 114.769 114.554 -0.061 0.000 2.649 194 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 194 T C 1.708 176.402 174.700 -0.009 0.000 1.036 194 T CA 1.841 63.926 62.100 -0.025 0.000 1.157 194 T CB -0.397 68.464 68.868 -0.013 0.000 0.861 194 T HN 0.439 nan 8.240 nan 0.000 0.445 195 E N 1.037 121.232 120.200 -0.008 0.000 2.001 195 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 195 E C 2.517 179.115 176.600 -0.003 0.000 1.002 195 E CA 1.035 57.436 56.400 0.002 0.000 0.819 195 E CB -0.308 29.397 29.700 0.008 0.000 0.769 195 E HN 0.466 nan 8.360 nan 0.000 0.454 196 A N 0.348 123.155 122.820 -0.022 0.000 2.272 196 A HA -0.109 4.211 4.320 -0.000 0.000 0.213 196 A C 1.778 179.355 177.584 -0.012 0.000 1.183 196 A CA 1.080 53.103 52.037 -0.024 0.000 0.719 196 A CB -0.258 18.710 19.000 -0.052 0.000 0.771 196 A HN 0.185 nan 8.150 nan 0.000 0.484 197 L N -4.227 116.995 121.223 -0.002 0.000 2.966 197 L HA 0.204 4.544 4.340 -0.000 0.000 0.262 197 L C 0.481 177.390 176.870 0.065 0.000 1.068 197 L CA -0.238 54.622 54.840 0.034 0.000 1.004 197 L CB 0.381 42.448 42.059 0.013 0.000 1.629 197 L HN 0.277 nan 8.230 nan 0.000 0.542 198 R N -0.172 120.358 120.500 0.049 0.000 3.336 198 R HA -0.135 4.205 4.340 -0.000 0.000 0.260 198 R C -2.369 173.976 176.300 0.076 0.000 1.032 198 R CA 0.253 56.387 56.100 0.057 0.000 0.693 198 R CB -2.105 28.231 30.300 0.060 0.000 1.134 198 R HN 0.320 nan 8.270 nan 0.000 0.433 199 P HA 0.193 nan 4.420 nan 0.000 0.312 199 P C 0.255 177.609 177.300 0.090 0.000 1.308 199 P CA 0.240 63.410 63.100 0.116 0.000 0.743 199 P CB 0.784 32.603 31.700 0.199 0.000 1.364 200 A N -1.227 121.649 122.820 0.093 0.000 2.030 200 A HA 0.456 4.776 4.320 -0.000 0.000 0.215 200 A C 1.081 178.736 177.584 0.119 0.000 1.164 200 A CA 1.188 53.270 52.037 0.075 0.000 0.697 200 A CB -0.758 18.263 19.000 0.036 0.000 0.827 200 A HN 0.742 nan 8.150 nan 0.000 0.457 201 G N -1.521 107.401 108.800 0.203 0.000 2.691 201 G HA2 0.494 4.454 3.960 -0.000 0.000 0.298 201 G HA3 0.494 4.454 3.960 -0.000 0.000 0.298 201 G C -1.683 173.340 174.900 0.205 0.000 1.471 201 G CA -0.246 45.059 45.100 0.342 0.000 0.912 201 G HN 0.425 nan 8.290 nan 0.000 0.553 202 V N 0.244 120.066 119.914 -0.153 0.000 2.656 202 V HA 0.922 5.042 4.120 -0.000 0.000 0.307 202 V C 0.442 175.983 176.094 -0.921 0.000 1.051 202 V CA -0.196 61.809 62.300 -0.492 0.000 0.893 202 V CB 2.149 33.839 31.823 -0.222 0.000 0.999 202 V HN 1.347 nan 8.190 nan 0.000 0.426 203 G N 2.633 110.666 108.800 -1.279 0.000 2.737 203 G HA2 0.616 4.576 3.960 -0.000 0.000 0.290 203 G HA3 0.616 4.576 3.960 -0.000 0.000 0.290 203 G C -1.449 173.130 174.900 -0.536 0.000 1.482 203 G CA -0.385 44.039 45.100 -1.126 0.000 1.017 203 G HN 0.535 nan 8.290 nan 0.000 0.529 204 V N 2.696 122.503 119.914 -0.178 0.000 2.409 204 V HA 0.664 4.784 4.120 -0.000 0.000 0.291 204 V C -0.341 175.835 176.094 0.137 0.000 1.020 204 V CA -0.913 61.404 62.300 0.027 0.000 0.848 204 V CB 1.552 33.367 31.823 -0.013 0.000 0.990 204 V HN 0.659 nan 8.190 nan 0.000 0.430 205 V N 6.562 126.619 119.914 0.237 0.000 2.531 205 V HA 0.785 4.905 4.120 -0.000 0.000 0.301 205 V C -1.059 175.148 176.094 0.187 0.000 1.034 205 V CA -0.211 62.221 62.300 0.219 0.000 0.865 205 V CB 2.128 34.105 31.823 0.257 0.000 0.995 205 V HN 0.607 nan 8.190 nan 0.000 0.424 206 V N 6.751 126.738 119.914 0.122 0.000 2.656 206 V HA 0.614 4.734 4.120 -0.000 0.000 0.307 206 V C -0.556 175.591 176.094 0.088 0.000 1.051 206 V CA -0.558 61.788 62.300 0.076 0.000 0.893 206 V CB 2.181 34.039 31.823 0.059 0.000 0.999 206 V HN 0.996 nan 8.190 nan 0.000 0.426 207 E N 4.134 124.382 120.200 0.080 0.000 2.199 207 E HA 0.837 5.187 4.350 -0.000 0.000 0.265 207 E C -0.741 175.905 176.600 0.077 0.000 0.882 207 E CA -0.791 55.662 56.400 0.088 0.000 0.759 207 E CB 2.581 32.349 29.700 0.112 0.000 1.148 207 E HN 0.711 nan 8.360 nan 0.000 0.412 208 A N 2.018 124.894 122.820 0.093 0.000 2.515 208 A HA 0.637 4.957 4.320 -0.000 0.000 0.298 208 A C -0.627 177.032 177.584 0.125 0.000 1.059 208 A CA -0.924 51.170 52.037 0.096 0.000 0.698 208 A CB 1.803 20.865 19.000 0.103 0.000 1.289 208 A HN 0.569 nan 8.150 nan 0.000 0.404 209 T N 0.391 115.016 114.554 0.117 0.000 2.874 209 T HA 0.462 4.812 4.350 -0.000 0.000 0.321 209 T C -0.327 174.472 174.700 0.165 0.000 1.075 209 T CA -0.334 61.861 62.100 0.158 0.000 0.966 209 T CB -0.133 68.803 68.868 0.113 0.000 1.001 209 T HN 0.584 nan 8.240 nan 0.000 0.476 210 H N 3.460 122.593 119.070 0.106 0.000 2.848 210 H HA 0.120 4.676 4.556 -0.000 0.000 0.317 210 H C 0.857 176.267 175.328 0.137 0.000 1.046 210 H CA -0.384 55.758 56.048 0.156 0.000 1.470 210 H CB 1.090 30.884 29.762 0.053 0.000 1.483 210 H HN 0.493 nan 8.280 nan 0.000 0.548 211 M N 2.549 122.287 119.600 0.230 0.000 2.476 211 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 211 M C 1.900 178.283 176.300 0.139 0.000 1.079 211 M CA 0.896 56.289 55.300 0.155 0.000 1.104 211 M CB 0.031 32.704 32.600 0.122 0.000 1.409 211 M HN 0.649 nan 8.290 nan 0.000 0.467 212 C N -0.888 118.526 119.300 0.191 0.000 2.422 212 C HA -0.116 4.344 4.460 -0.000 0.000 0.279 212 C C 2.496 177.516 174.990 0.049 0.000 1.305 212 C CA 0.667 59.752 59.018 0.111 0.000 1.757 212 C CB -1.286 26.579 27.740 0.209 0.000 1.962 212 C HN 0.556 nan 8.230 nan 0.000 0.499 213 M N 0.508 120.164 119.600 0.093 0.000 2.115 213 M HA -0.051 4.429 4.480 -0.000 0.000 0.261 213 M C 2.374 178.702 176.300 0.047 0.000 1.079 213 M CA 1.147 56.480 55.300 0.054 0.000 1.143 213 M CB -0.673 31.963 32.600 0.060 0.000 1.332 213 M HN 0.199 nan 8.290 nan 0.000 0.421 214 V N 0.363 120.317 119.914 0.068 0.000 3.140 214 V HA -0.236 3.884 4.120 -0.000 0.000 0.269 214 V C 1.491 177.608 176.094 0.039 0.000 1.149 214 V CA 1.550 63.883 62.300 0.054 0.000 1.162 214 V CB -0.233 31.630 31.823 0.067 0.000 0.756 214 V HN 0.436 nan 8.190 nan 0.000 0.523 215 M N -1.300 118.320 119.600 0.034 0.000 3.033 215 M HA 0.281 4.761 4.480 -0.000 0.000 0.185 215 M C 0.899 177.201 176.300 0.003 0.000 1.978 215 M CA -0.091 55.221 55.300 0.020 0.000 1.443 215 M CB 0.275 32.889 32.600 0.023 0.000 1.152 215 M HN 0.126 nan 8.290 nan 0.000 0.605 216 R N 0.586 121.078 120.500 -0.012 0.000 2.827 216 R HA 0.274 4.614 4.340 -0.000 0.000 0.269 216 R C 0.817 177.098 176.300 -0.033 0.000 1.048 216 R CA 0.977 57.054 56.100 -0.037 0.000 1.173 216 R CB -0.093 30.155 30.300 -0.086 0.000 1.070 216 R HN 0.651 nan 8.270 nan 0.000 0.498 217 G N -0.284 108.495 108.800 -0.036 0.000 2.363 217 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.238 217 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.238 217 G C 0.239 175.132 174.900 -0.012 0.000 1.062 217 G CA 0.522 45.607 45.100 -0.025 0.000 0.629 217 G HN 2.090 nan 8.290 nan 0.000 0.514 218 V N -4.479 115.431 119.914 -0.007 0.000 3.098 218 V HA 0.219 4.339 4.120 -0.000 0.000 0.402 218 V C -0.026 176.070 176.094 0.004 0.000 0.664 218 V CA 0.828 63.127 62.300 -0.001 0.000 1.893 218 V CB -2.100 29.721 31.823 -0.002 0.000 2.391 218 V HN 2.659 nan 8.190 nan 0.000 0.480 219 Q N 0.304 120.109 119.800 0.008 0.000 2.363 219 Q HA -0.204 4.136 4.340 -0.000 0.000 0.294 219 Q C -0.290 175.720 176.000 0.016 0.000 1.219 219 Q CA 2.005 57.816 55.803 0.014 0.000 0.955 219 Q CB -0.856 27.890 28.738 0.013 0.000 1.056 219 Q HN 0.949 nan 8.270 nan 0.000 0.297 220 K N 2.784 123.196 120.400 0.020 0.000 2.484 220 K HA 0.354 4.674 4.320 -0.000 0.000 0.226 220 K C -0.187 176.431 176.600 0.030 0.000 1.031 220 K CA -0.412 55.888 56.287 0.021 0.000 1.026 220 K CB 1.030 33.541 32.500 0.018 0.000 1.412 220 K HN 0.486 nan 8.250 nan 0.000 0.492 221 M N 1.192 120.810 119.600 0.029 0.000 1.921 221 M HA 0.124 4.604 4.480 -0.000 0.000 0.243 221 M C 0.655 176.976 176.300 0.035 0.000 1.280 221 M CA 1.239 56.560 55.300 0.036 0.000 0.988 221 M CB -0.001 32.617 32.600 0.031 0.000 1.336 221 M HN 0.878 nan 8.290 nan 0.000 0.496 222 N N -0.793 117.930 118.700 0.038 0.000 2.124 222 N HA -0.234 4.506 4.740 -0.000 0.000 0.216 222 N C 0.001 175.536 175.510 0.042 0.000 0.473 222 N CA 1.582 54.653 53.050 0.036 0.000 4.165 222 N CB -1.418 37.085 38.487 0.027 0.000 0.769 222 N HN 0.804 nan 8.380 nan 0.000 0.240 223 S N 2.702 118.424 115.700 0.038 0.000 2.985 223 S HA -0.086 4.384 4.470 -0.000 0.000 0.283 223 S C 0.063 174.696 174.600 0.056 0.000 0.676 223 S CA 0.806 59.028 58.200 0.036 0.000 2.182 223 S CB -0.565 62.652 63.200 0.028 0.000 1.156 223 S HN 0.221 nan 8.310 nan 0.000 0.649 224 K N 1.812 122.245 120.400 0.055 0.000 2.144 224 K HA 0.395 4.715 4.320 -0.000 0.000 0.270 224 K C 0.599 177.236 176.600 0.062 0.000 1.005 224 K CA -0.266 56.066 56.287 0.074 0.000 0.932 224 K CB 0.952 33.489 32.500 0.062 0.000 1.021 224 K HN 0.665 nan 8.250 nan 0.000 0.462 225 T N -1.616 112.990 114.554 0.086 0.000 2.807 225 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 225 T C -0.530 174.205 174.700 0.058 0.000 0.993 225 T CA -0.809 61.319 62.100 0.047 0.000 0.970 225 T CB 1.128 69.998 68.868 0.003 0.000 0.950 225 T HN 0.149 nan 8.240 nan 0.000 0.441 226 V N 3.902 123.839 119.914 0.039 0.000 2.540 226 V HA 0.785 4.905 4.120 -0.000 0.000 0.302 226 V C 0.268 176.386 176.094 0.040 0.000 1.035 226 V CA -0.671 61.659 62.300 0.050 0.000 0.873 226 V CB 1.988 33.841 31.823 0.050 0.000 0.992 226 V HN 1.279 nan 8.190 nan 0.000 0.428 227 T N 0.526 115.111 114.554 0.051 0.000 2.906 227 T HA 0.838 5.188 4.350 -0.000 0.000 0.295 227 T C -0.540 174.201 174.700 0.068 0.000 1.061 227 T CA -0.741 61.386 62.100 0.045 0.000 1.000 227 T CB 1.955 70.839 68.868 0.026 0.000 1.103 227 T HN 0.851 nan 8.240 nan 0.000 0.486 228 S N 0.036 115.775 115.700 0.064 0.000 2.548 228 S HA 0.657 5.127 4.470 -0.000 0.000 0.276 228 S C -0.795 173.839 174.600 0.056 0.000 1.129 228 S CA -0.799 57.451 58.200 0.084 0.000 0.931 228 S CB 1.821 65.091 63.200 0.116 0.000 1.068 228 S HN 1.008 nan 8.310 nan 0.000 0.480 229 T N 4.528 119.105 114.554 0.038 0.000 2.934 229 T HA 0.464 4.814 4.350 -0.000 0.000 0.328 229 T C -0.745 173.940 174.700 -0.026 0.000 1.068 229 T CA -0.639 61.468 62.100 0.012 0.000 1.018 229 T CB -0.052 68.820 68.868 0.006 0.000 1.009 229 T HN 0.641 nan 8.240 nan 0.000 0.471 230 M N 5.482 125.080 119.600 -0.003 0.000 2.188 230 M HA 0.510 4.990 4.480 -0.000 0.000 0.357 230 M C -0.551 175.752 176.300 0.004 0.000 1.204 230 M CA -0.642 54.651 55.300 -0.012 0.000 1.095 230 M CB 0.770 33.418 32.600 0.080 0.000 1.604 230 M HN 0.495 nan 8.290 nan 0.000 0.464 231 L N 1.145 122.359 121.223 -0.015 0.000 2.381 231 L HA 0.846 5.186 4.340 -0.000 0.000 0.268 231 L C 0.930 177.859 176.870 0.099 0.000 0.997 231 L CA -0.677 54.176 54.840 0.021 0.000 0.818 231 L CB 1.875 43.922 42.059 -0.020 0.000 1.310 231 L HN 0.938 nan 8.230 nan 0.000 0.416 232 G N 1.190 110.042 108.800 0.086 0.000 2.574 232 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.286 232 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.286 232 G C 0.851 175.817 174.900 0.110 0.000 1.212 232 G CA 0.093 45.252 45.100 0.098 0.000 0.979 232 G HN 0.460 nan 8.290 nan 0.000 0.557 233 V N 0.278 120.251 119.914 0.098 0.000 2.233 233 V HA -0.290 3.830 4.120 -0.000 0.000 0.252 233 V C 2.672 178.731 176.094 -0.058 0.000 1.063 233 V CA 3.496 65.780 62.300 -0.027 0.000 1.032 233 V CB -1.201 30.529 31.823 -0.155 0.000 0.645 233 V HN 0.543 nan 8.190 nan 0.000 0.446 234 F N 0.159 120.070 119.950 -0.065 0.000 2.147 234 F HA -0.222 4.305 4.527 -0.000 0.000 0.301 234 F C 2.635 178.409 175.800 -0.042 0.000 1.084 234 F CA 2.262 60.215 58.000 -0.079 0.000 1.268 234 F CB -0.643 38.262 39.000 -0.158 0.000 1.009 234 F HN -0.001 nan 8.300 nan 0.000 0.486 235 R N 0.287 120.883 120.500 0.159 0.000 2.062 235 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 235 R C 2.028 178.356 176.300 0.048 0.000 1.136 235 R CA 1.826 57.979 56.100 0.087 0.000 0.948 235 R CB -0.119 30.221 30.300 0.067 0.000 0.845 235 R HN 0.341 nan 8.270 nan 0.000 0.430 236 E N 0.029 120.246 120.200 0.028 0.000 2.022 236 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 236 E C 0.082 176.669 176.600 -0.020 0.000 0.969 236 E CA 0.386 56.788 56.400 0.003 0.000 0.834 236 E CB -0.147 29.552 29.700 -0.001 0.000 0.798 236 E HN 0.164 nan 8.360 nan 0.000 0.467 237 D N 2.256 122.624 120.400 -0.053 0.000 2.359 237 D HA -0.036 4.604 4.640 -0.000 0.000 0.273 237 D C -1.518 174.727 176.300 -0.091 0.000 1.362 237 D CA -1.234 52.718 54.000 -0.081 0.000 1.010 237 D CB 0.871 41.599 40.800 -0.120 0.000 1.090 237 D HN -0.057 nan 8.370 nan 0.000 0.521 238 P HA -0.199 nan 4.420 nan 0.000 0.217 238 P C 1.034 178.313 177.300 -0.034 0.000 1.150 238 P CA 0.830 63.916 63.100 -0.024 0.000 0.832 238 P CB 0.270 31.967 31.700 -0.005 0.000 0.787 239 K N -0.335 120.037 120.400 -0.047 0.000 2.173 239 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 239 K C 2.128 178.689 176.600 -0.065 0.000 1.046 239 K CA 1.413 57.674 56.287 -0.044 0.000 0.929 239 K CB -1.597 30.874 32.500 -0.049 0.000 0.720 239 K HN 0.222 nan 8.250 nan 0.000 0.453 240 T N 0.650 115.124 114.554 -0.133 0.000 2.809 240 T HA -0.066 4.284 4.350 -0.000 0.000 0.260 240 T C 1.984 176.582 174.700 -0.170 0.000 1.039 240 T CA 0.857 62.809 62.100 -0.247 0.000 1.141 240 T CB 0.023 68.594 68.868 -0.494 0.000 0.869 240 T HN 0.273 nan 8.240 nan 0.000 0.437 241 R N 1.020 121.470 120.500 -0.083 0.000 2.082 241 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 241 R C 2.511 178.955 176.300 0.239 0.000 1.136 241 R CA 1.819 58.010 56.100 0.153 0.000 0.935 241 R CB -0.274 30.108 30.300 0.136 0.000 0.842 241 R HN 0.472 nan 8.270 nan 0.000 0.430 242 E N 0.824 121.095 120.200 0.118 0.000 2.038 242 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 242 E C 1.781 178.438 176.600 0.095 0.000 1.000 242 E CA 1.859 58.316 56.400 0.095 0.000 0.803 242 E CB -0.252 29.474 29.700 0.044 0.000 0.750 242 E HN 0.520 nan 8.360 nan 0.000 0.448 243 E N -0.480 119.763 120.200 0.071 0.000 2.219 243 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 243 E C 1.949 178.629 176.600 0.133 0.000 0.998 243 E CA 1.143 57.580 56.400 0.061 0.000 0.818 243 E CB -0.428 29.285 29.700 0.021 0.000 0.741 243 E HN 0.360 nan 8.360 nan 0.000 0.477 244 F N 1.470 121.447 119.950 0.045 0.000 2.074 244 F HA -0.030 4.497 4.527 -0.000 0.000 0.293 244 F C 1.750 177.593 175.800 0.072 0.000 1.116 244 F CA 1.258 59.331 58.000 0.122 0.000 1.212 244 F CB -0.418 38.757 39.000 0.292 0.000 0.998 244 F HN -0.038 nan 8.300 nan 0.000 0.471 245 L N 0.635 121.839 121.223 -0.032 0.000 2.642 245 L HA -0.097 4.243 4.340 -0.000 0.000 0.236 245 L C 1.638 178.407 176.870 -0.169 0.000 1.169 245 L CA 1.302 56.010 54.840 -0.219 0.000 0.851 245 L CB -1.412 40.633 42.059 -0.023 0.000 0.968 245 L HN 0.481 nan 8.230 nan 0.000 0.453 246 T N -5.251 109.237 114.554 -0.111 0.000 3.040 246 T HA 0.149 4.499 4.350 -0.000 0.000 0.266 246 T C 1.196 175.841 174.700 -0.092 0.000 1.005 246 T CA -0.176 61.875 62.100 -0.082 0.000 0.906 246 T CB 0.393 69.240 68.868 -0.034 0.000 1.082 246 T HN 0.102 nan 8.240 nan 0.000 0.531 247 L N 1.321 122.469 121.223 -0.125 0.000 2.609 247 L HA 0.547 4.887 4.340 -0.000 0.000 0.230 247 L C 1.527 178.297 176.870 -0.166 0.000 1.087 247 L CA 0.374 55.156 54.840 -0.097 0.000 0.874 247 L CB 0.285 42.328 42.059 -0.027 0.000 1.114 247 L HN 0.515 nan 8.230 nan 0.000 0.488 248 I N -4.219 116.165 120.570 -0.310 0.000 3.826 248 I HA 0.196 4.366 4.170 -0.000 0.000 0.319 248 I C 1.167 177.081 176.117 -0.338 0.000 1.394 248 I CA 0.353 61.413 61.300 -0.400 0.000 1.197 248 I CB -0.257 37.331 38.000 -0.687 0.000 1.096 248 I HN 0.063 nan 8.210 nan 0.000 0.409 249 R N 0.846 121.223 120.500 -0.206 0.000 2.556 249 R HA 0.317 4.657 4.340 -0.000 0.000 0.276 249 R C -0.087 176.161 176.300 -0.088 0.000 0.931 249 R CA 0.626 56.639 56.100 -0.146 0.000 1.061 249 R CB 0.799 31.024 30.300 -0.124 0.000 1.432 249 R HN 0.634 nan 8.270 nan 0.000 0.547 250 S N 0.000 115.654 115.700 -0.076 0.000 2.498 250 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 250 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 250 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517