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 2r2l_1_A DATA FIRST_RESID 54 DATA SEQUENCE GFLSLDSPTY VLYRDRAEWA DIDPVPQNDG PSPVVQIIYS EKFRDVYDYF DATA SEQUENCE RAVLQRDERS ERAFKLTRDA IELNAANYTV WHFRRVLLRS LQKDLQEEMN DATA SEQUENCE YITAIIEEQP KNYQVWHHRR VLVEWLKDPS QELEFIADIL NQDAKNYHAW DATA SEQUENCE QHRQWVIQEF RLWDNELQYV DQLLKEDVRN NSVWNQRHFV ISNTTGYSDR DATA SEQUENCE AVLEREVQYT LEMIKLVPHN ESAWNYLKGI LQDRGLSRYP NLLNQLLDLQ DATA SEQUENCE PSHSSPYLIA FLVDIYEDML ENQCDNKEDI LNKALELCEI LAKEKDTIRK DATA SEQUENCE EYWRYIGRSL QSKHS 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 54 G C 0.000 174.797 174.900 -0.172 0.000 0.946 54 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 55 F N 1.491 121.449 119.950 0.013 0.000 2.434 55 F HA 0.377 4.904 4.527 0.000 0.000 0.358 55 F C 0.642 176.452 175.800 0.017 0.000 1.136 55 F CA -0.714 57.293 58.000 0.011 0.000 1.157 55 F CB 1.531 40.531 39.000 0.001 0.000 1.167 55 F HN 0.252 nan 8.300 nan 0.000 0.539 56 L N 4.857 126.160 121.223 0.133 0.000 2.334 56 L HA 0.254 4.594 4.340 0.000 0.000 0.286 56 L C 0.541 177.535 176.870 0.206 0.000 1.108 56 L CA 0.032 54.944 54.840 0.119 0.000 0.875 56 L CB -0.028 42.042 42.059 0.019 0.000 1.246 56 L HN 0.512 nan 8.230 nan 0.000 0.439 57 S N 3.304 119.106 115.700 0.171 0.000 2.599 57 S HA -0.108 4.362 4.470 0.000 0.000 0.303 57 S C 1.336 175.995 174.600 0.097 0.000 1.267 57 S CA -0.072 58.202 58.200 0.123 0.000 1.055 57 S CB 0.197 63.438 63.200 0.069 0.000 0.790 57 S HN 0.736 nan 8.310 nan 0.000 0.500 58 L N 4.178 125.384 121.223 -0.029 0.000 2.353 58 L HA 0.011 4.351 4.340 0.000 0.000 0.220 58 L C 1.154 177.788 176.870 -0.394 0.000 1.133 58 L CA 2.062 56.687 54.840 -0.358 0.000 0.798 58 L CB -0.371 41.541 42.059 -0.246 0.000 0.922 58 L HN 0.790 nan 8.230 nan 0.000 0.445 59 D N -2.189 118.123 120.400 -0.148 0.000 2.379 59 D HA 0.066 4.706 4.640 0.000 0.000 0.208 59 D C 0.855 177.140 176.300 -0.024 0.000 1.065 59 D CA 0.194 54.138 54.000 -0.094 0.000 0.848 59 D CB 0.169 40.940 40.800 -0.049 0.000 0.949 59 D HN 0.195 nan 8.370 nan 0.000 0.509 60 S N 1.663 117.377 115.700 0.024 0.000 2.558 60 S HA 0.002 4.472 4.470 0.000 0.000 0.291 60 S C -1.056 173.592 174.600 0.079 0.000 1.306 60 S CA -1.074 57.166 58.200 0.067 0.000 1.056 60 S CB 0.856 64.120 63.200 0.106 0.000 0.836 60 S HN 0.001 nan 8.310 nan 0.000 0.504 61 P HA -0.041 nan 4.420 nan 0.000 0.220 61 P C 0.785 178.124 177.300 0.065 0.000 1.148 61 P CA 1.173 64.304 63.100 0.052 0.000 0.803 61 P CB -0.402 31.318 31.700 0.034 0.000 0.782 62 T N -4.832 109.762 114.554 0.066 0.000 3.251 62 T HA 0.120 4.470 4.350 0.000 0.000 0.259 62 T C 0.122 174.852 174.700 0.050 0.000 0.998 62 T CA -0.839 61.287 62.100 0.044 0.000 0.905 62 T CB -1.302 67.576 68.868 0.016 0.000 1.067 62 T HN -0.055 nan 8.240 nan 0.000 0.569 63 Y N 2.782 123.063 120.300 -0.031 0.000 2.425 63 Y HA 0.440 4.990 4.550 0.000 0.000 0.331 63 Y C -0.104 175.757 175.900 -0.065 0.000 1.157 63 Y CA -0.818 57.251 58.100 -0.051 0.000 1.372 63 Y CB 0.714 39.155 38.460 -0.032 0.000 1.253 63 Y HN 0.296 nan 8.280 nan 0.000 0.536 64 V N 5.697 125.172 119.914 -0.732 0.000 2.735 64 V HA 0.489 4.609 4.120 0.000 0.000 0.310 64 V C -0.459 175.174 176.094 -0.768 0.000 1.061 64 V CA -1.458 60.527 62.300 -0.525 0.000 0.913 64 V CB 1.393 33.018 31.823 -0.330 0.000 1.005 64 V HN 0.861 nan 8.190 nan 0.000 0.428 65 L N 2.915 123.921 121.223 -0.362 0.000 2.516 65 L HA 0.072 4.412 4.340 0.000 0.000 0.288 65 L C 1.186 177.844 176.870 -0.353 0.000 1.246 65 L CA 0.270 54.981 54.840 -0.214 0.000 0.844 65 L CB -0.035 42.016 42.059 -0.014 0.000 1.106 65 L HN 0.789 nan 8.230 nan 0.000 0.509 66 Y N 1.033 121.071 120.300 -0.437 0.000 2.352 66 Y HA -0.175 4.375 4.550 0.000 0.000 0.292 66 Y C 2.396 177.935 175.900 -0.602 0.000 1.136 66 Y CA 1.320 58.962 58.100 -0.763 0.000 1.227 66 Y CB -0.280 37.357 38.460 -1.372 0.000 0.991 66 Y HN 0.533 nan 8.280 nan 0.000 0.545 67 R N -0.404 120.040 120.500 -0.094 0.000 2.316 67 R HA -0.056 4.284 4.340 0.000 0.000 0.202 67 R C 0.132 176.455 176.300 0.037 0.000 1.029 67 R CA 1.506 57.680 56.100 0.123 0.000 1.018 67 R CB -0.166 30.273 30.300 0.231 0.000 0.888 67 R HN 0.170 nan 8.270 nan 0.000 0.471 68 D N 0.697 121.061 120.400 -0.060 0.000 2.398 68 D HA 0.099 4.739 4.640 0.000 0.000 0.210 68 D C -0.215 176.032 176.300 -0.089 0.000 1.094 68 D CA 0.026 53.991 54.000 -0.058 0.000 0.839 68 D CB 0.455 41.211 40.800 -0.074 0.000 0.963 68 D HN 0.195 nan 8.370 nan 0.000 0.506 69 R N 0.475 120.905 120.500 -0.118 0.000 2.297 69 R HA 0.526 4.866 4.340 0.000 0.000 0.308 69 R C 0.978 177.292 176.300 0.023 0.000 1.029 69 R CA -0.278 55.770 56.100 -0.087 0.000 0.929 69 R CB 1.520 31.733 30.300 -0.146 0.000 1.046 69 R HN -0.135 nan 8.270 nan 0.000 0.461 70 A N 3.144 125.964 122.820 -0.000 0.000 1.930 70 A HA -0.167 4.153 4.320 0.000 0.000 0.217 70 A C 1.664 179.250 177.584 0.004 0.000 1.175 70 A CA 1.271 53.312 52.037 0.006 0.000 0.627 70 A CB -0.192 18.797 19.000 -0.020 0.000 0.815 70 A HN 0.827 nan 8.150 nan 0.000 0.443 71 E N -1.475 118.713 120.200 -0.020 0.000 2.516 71 E HA -0.159 4.191 4.350 0.000 0.000 0.199 71 E C 0.566 177.010 176.600 -0.260 0.000 1.069 71 E CA 0.447 56.767 56.400 -0.133 0.000 0.876 71 E CB -0.456 29.135 29.700 -0.181 0.000 0.843 71 E HN 0.843 nan 8.360 nan 0.000 0.530 72 W N -0.228 121.045 121.300 -0.046 0.000 2.714 72 W HA 0.540 5.200 4.660 0.000 0.000 0.353 72 W C 1.932 178.491 176.519 0.066 0.000 0.999 72 W CA 0.128 57.476 57.345 0.005 0.000 1.629 72 W CB 0.549 29.961 29.460 -0.080 0.000 1.106 72 W HN 0.132 nan 8.180 nan 0.000 0.545 73 A N 0.951 123.880 122.820 0.182 0.000 2.019 73 A HA -0.240 4.080 4.320 0.000 0.000 0.219 73 A C 1.904 179.563 177.584 0.124 0.000 1.164 73 A CA 2.193 54.317 52.037 0.145 0.000 0.644 73 A CB -0.602 18.443 19.000 0.074 0.000 0.805 73 A HN 0.387 nan 8.150 nan 0.000 0.449 74 D N -0.607 119.844 120.400 0.085 0.000 2.224 74 D HA -0.038 4.602 4.640 0.000 0.000 0.205 74 D C 0.888 177.240 176.300 0.087 0.000 0.965 74 D CA 0.451 54.484 54.000 0.055 0.000 0.852 74 D CB -0.162 40.639 40.800 0.001 0.000 0.947 74 D HN 0.478 nan 8.370 nan 0.000 0.494 75 I N 0.888 121.558 120.570 0.167 0.000 2.498 75 I HA 0.132 4.302 4.170 0.000 0.000 0.301 75 I C -0.934 175.283 176.117 0.167 0.000 0.984 75 I CA -0.725 60.680 61.300 0.176 0.000 1.204 75 I CB 1.617 39.769 38.000 0.254 0.000 1.362 75 I HN -0.322 nan 8.210 nan 0.000 0.471 76 D N 8.329 128.755 120.400 0.044 0.000 2.249 76 D HA 0.338 4.978 4.640 0.000 0.000 0.246 76 D C -2.232 173.946 176.300 -0.204 0.000 1.114 76 D CA -1.124 52.847 54.000 -0.048 0.000 0.854 76 D CB 1.114 41.892 40.800 -0.038 0.000 1.132 76 D HN 0.254 nan 8.370 nan 0.000 0.461 77 P HA 0.060 nan 4.420 nan 0.000 0.272 77 P C -0.695 176.417 177.300 -0.313 0.000 1.223 77 P CA -0.390 62.311 63.100 -0.665 0.000 0.784 77 P CB 0.894 32.026 31.700 -0.947 0.000 0.923 78 V N 4.612 124.373 119.914 -0.256 0.000 2.334 78 V HA 0.258 4.378 4.120 0.000 0.000 0.281 78 V C -1.785 174.246 176.094 -0.106 0.000 1.016 78 V CA -1.955 60.256 62.300 -0.147 0.000 0.832 78 V CB 1.151 32.898 31.823 -0.127 0.000 0.999 78 V HN 0.595 nan 8.190 nan 0.000 0.439 79 P HA 0.074 nan 4.420 nan 0.000 0.272 79 P C -0.703 176.591 177.300 -0.010 0.000 1.223 79 P CA -0.321 62.761 63.100 -0.031 0.000 0.784 79 P CB 0.939 32.630 31.700 -0.015 0.000 0.923 80 Q N 2.064 121.874 119.800 0.017 0.000 2.296 80 Q HA 0.072 4.412 4.340 0.000 0.000 0.262 80 Q C -0.149 175.876 176.000 0.040 0.000 0.981 80 Q CA -0.384 55.439 55.803 0.034 0.000 0.905 80 Q CB 0.090 28.864 28.738 0.060 0.000 1.186 80 Q HN 0.243 nan 8.270 nan 0.000 0.399 81 N N 3.762 122.479 118.700 0.028 0.000 2.508 81 N HA 0.023 4.763 4.740 0.000 0.000 0.253 81 N C -0.859 174.671 175.510 0.033 0.000 1.145 81 N CA 0.022 53.087 53.050 0.024 0.000 0.973 81 N CB 0.666 39.161 38.487 0.012 0.000 1.305 81 N HN 0.533 nan 8.380 nan 0.000 0.506 82 D N 2.311 122.735 120.400 0.039 0.000 2.339 82 D HA 0.235 4.875 4.640 0.000 0.000 0.217 82 D C 0.630 176.943 176.300 0.022 0.000 1.050 82 D CA 0.747 54.769 54.000 0.037 0.000 0.856 82 D CB -0.123 40.705 40.800 0.045 0.000 0.922 82 D HN 0.735 nan 8.370 nan 0.000 0.518 83 G N 1.214 110.025 108.800 0.019 0.000 2.730 83 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 83 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 83 G C -1.629 173.277 174.900 0.010 0.000 1.343 83 G CA -0.343 44.764 45.100 0.012 0.000 0.826 83 G HN -0.035 nan 8.290 nan 0.000 0.582 84 P HA 0.060 nan 4.420 nan 0.000 0.219 84 P C 0.721 178.023 177.300 0.003 0.000 1.150 84 P CA 1.397 64.500 63.100 0.005 0.000 0.814 84 P CB 0.225 31.928 31.700 0.004 0.000 0.787 85 S N 0.781 116.482 115.700 0.002 0.000 2.080 85 S HA 0.394 4.864 4.470 0.000 0.000 0.162 85 S C -2.397 172.202 174.600 -0.002 0.000 1.618 85 S CA -0.901 57.298 58.200 -0.001 0.000 1.200 85 S CB 0.294 63.493 63.200 -0.001 0.000 1.135 85 S HN 0.087 nan 8.310 nan 0.000 0.455 86 P HA 0.165 nan 4.420 nan 0.000 0.266 86 P C -0.518 176.773 177.300 -0.014 0.000 1.193 86 P CA -0.264 62.833 63.100 -0.006 0.000 0.770 86 P CB 0.478 32.173 31.700 -0.008 0.000 0.836 87 V N -0.560 119.345 119.914 -0.015 0.000 2.876 87 V HA 0.502 4.622 4.120 0.000 0.000 0.312 87 V C 0.377 176.453 176.094 -0.030 0.000 1.085 87 V CA -0.961 61.326 62.300 -0.020 0.000 0.945 87 V CB 1.617 33.432 31.823 -0.013 0.000 1.017 87 V HN 0.636 nan 8.190 nan 0.000 0.428 88 V N -0.742 119.149 119.914 -0.040 0.000 5.257 88 V HA -0.242 3.878 4.120 0.000 0.000 0.265 88 V C 0.274 176.319 176.094 -0.081 0.000 0.646 88 V CA 1.697 63.964 62.300 -0.055 0.000 0.650 88 V CB -2.416 29.383 31.823 -0.040 0.000 0.424 88 V HN 1.580 nan 8.190 nan 0.000 0.862 89 Q N 0.824 120.568 119.800 -0.093 0.000 2.295 89 Q HA 0.608 4.948 4.340 0.000 0.000 0.259 89 Q C 0.039 175.896 176.000 -0.237 0.000 0.976 89 Q CA -0.726 54.997 55.803 -0.133 0.000 0.923 89 Q CB 0.974 29.658 28.738 -0.090 0.000 1.185 89 Q HN 0.853 nan 8.270 nan 0.000 0.410 90 I N 4.953 125.270 120.570 -0.421 0.000 2.352 90 I HA 0.097 4.267 4.170 0.000 0.000 0.290 90 I C 0.096 175.736 176.117 -0.797 0.000 1.036 90 I CA -0.608 60.303 61.300 -0.647 0.000 1.336 90 I CB 0.889 38.351 38.000 -0.897 0.000 1.407 90 I HN 0.575 nan 8.210 nan 0.000 0.497 91 I N 8.050 128.346 120.570 -0.456 0.000 2.270 91 I HA 0.073 4.243 4.170 0.000 0.000 0.300 91 I C 0.113 176.074 176.117 -0.262 0.000 1.186 91 I CA -0.181 60.947 61.300 -0.288 0.000 1.431 91 I CB -1.477 36.434 38.000 -0.148 0.000 1.485 91 I HN 0.389 nan 8.210 nan 0.000 0.650 92 Y N 2.852 123.082 120.300 -0.116 0.000 2.550 92 Y HA 0.073 4.623 4.550 0.000 0.000 0.343 92 Y C 1.648 177.531 175.900 -0.028 0.000 1.245 92 Y CA -0.179 57.828 58.100 -0.155 0.000 1.462 92 Y CB 0.335 38.752 38.460 -0.072 0.000 1.340 92 Y HN 0.570 nan 8.280 nan 0.000 0.604 93 S N 0.404 116.205 115.700 0.169 0.000 2.600 93 S HA 0.029 4.499 4.470 0.000 0.000 0.265 93 S C 1.048 175.778 174.600 0.218 0.000 1.325 93 S CA -0.397 57.895 58.200 0.154 0.000 1.002 93 S CB 1.174 64.457 63.200 0.138 0.000 0.921 93 S HN 0.877 nan 8.310 nan 0.000 0.554 94 E N 0.864 121.165 120.200 0.167 0.000 2.150 94 E HA -0.137 4.213 4.350 0.000 0.000 0.193 94 E C 1.717 178.434 176.600 0.194 0.000 0.985 94 E CA 0.933 57.434 56.400 0.169 0.000 0.814 94 E CB -0.102 29.674 29.700 0.127 0.000 0.752 94 E HN 0.705 nan 8.360 nan 0.000 0.466 95 K N -0.247 120.274 120.400 0.201 0.000 2.057 95 K HA -0.147 4.173 4.320 0.000 0.000 0.207 95 K C 1.947 178.676 176.600 0.215 0.000 1.049 95 K CA 1.306 57.721 56.287 0.213 0.000 0.931 95 K CB -0.244 32.349 32.500 0.155 0.000 0.714 95 K HN 0.135 nan 8.250 nan 0.000 0.440 96 F N 1.815 121.827 119.950 0.103 0.000 2.051 96 F HA -0.187 4.340 4.527 0.000 0.000 0.296 96 F C 2.582 178.425 175.800 0.071 0.000 1.122 96 F CA 1.387 59.450 58.000 0.104 0.000 1.201 96 F CB -0.027 39.031 39.000 0.096 0.000 0.978 96 F HN -0.134 nan 8.300 nan 0.000 0.472 97 R N 0.186 120.882 120.500 0.327 0.000 2.096 97 R HA -0.267 4.073 4.340 0.000 0.000 0.240 97 R C 2.035 178.394 176.300 0.099 0.000 1.139 97 R CA 2.269 58.463 56.100 0.157 0.000 0.952 97 R CB -0.794 29.611 30.300 0.176 0.000 0.854 97 R HN 0.428 nan 8.270 nan 0.000 0.436 98 D N -0.682 119.798 120.400 0.133 0.000 2.092 98 D HA -0.150 4.490 4.640 0.000 0.000 0.193 98 D C 1.792 178.138 176.300 0.077 0.000 0.994 98 D CA 1.576 55.669 54.000 0.156 0.000 0.828 98 D CB 0.046 40.960 40.800 0.190 0.000 0.963 98 D HN 0.031 nan 8.370 nan 0.000 0.450 99 V N -0.393 119.484 119.914 -0.061 0.000 2.343 99 V HA -0.241 3.879 4.120 0.000 0.000 0.247 99 V C 1.985 177.827 176.094 -0.420 0.000 1.051 99 V CA 1.656 63.741 62.300 -0.359 0.000 1.036 99 V CB -0.730 30.861 31.823 -0.387 0.000 0.654 99 V HN 0.332 nan 8.190 nan 0.000 0.451 100 Y N 0.057 120.168 120.300 -0.314 0.000 2.373 100 Y HA -0.115 4.435 4.550 0.000 0.000 0.293 100 Y C 2.368 178.198 175.900 -0.117 0.000 1.129 100 Y CA 1.261 59.221 58.100 -0.234 0.000 1.226 100 Y CB -0.205 38.031 38.460 -0.374 0.000 1.000 100 Y HN 0.304 nan 8.280 nan 0.000 0.549 101 D N -1.351 119.032 120.400 -0.029 0.000 2.178 101 D HA -0.168 4.472 4.640 0.000 0.000 0.202 101 D C 1.606 177.760 176.300 -0.243 0.000 0.974 101 D CA 1.373 55.305 54.000 -0.114 0.000 0.841 101 D CB -0.279 40.441 40.800 -0.133 0.000 0.953 101 D HN 0.344 nan 8.370 nan 0.000 0.478 102 Y N -0.651 119.513 120.300 -0.226 0.000 2.314 102 Y HA -0.038 4.512 4.550 0.000 0.000 0.294 102 Y C 2.025 177.760 175.900 -0.276 0.000 1.119 102 Y CA 0.335 58.257 58.100 -0.297 0.000 1.179 102 Y CB -0.323 37.773 38.460 -0.608 0.000 1.025 102 Y HN -0.091 nan 8.280 nan 0.000 0.541 103 F N 1.139 120.911 119.950 -0.296 0.000 2.126 103 F HA -0.217 4.310 4.527 0.000 0.000 0.299 103 F C 2.550 178.232 175.800 -0.196 0.000 1.096 103 F CA 1.765 59.591 58.000 -0.289 0.000 1.255 103 F CB -0.408 38.299 39.000 -0.488 0.000 0.997 103 F HN -0.130 nan 8.300 nan 0.000 0.479 104 R N 0.326 120.649 120.500 -0.294 0.000 2.120 104 R HA -0.127 4.213 4.340 0.000 0.000 0.234 104 R C 2.312 178.414 176.300 -0.330 0.000 1.123 104 R CA 1.212 57.115 56.100 -0.329 0.000 0.975 104 R CB -0.576 29.661 30.300 -0.105 0.000 0.866 104 R HN 0.407 nan 8.270 nan 0.000 0.446 105 A N 0.628 123.301 122.820 -0.244 0.000 1.858 105 A HA -0.134 4.186 4.320 0.000 0.000 0.216 105 A C 2.232 179.726 177.584 -0.150 0.000 1.190 105 A CA 1.752 53.691 52.037 -0.164 0.000 0.617 105 A CB -0.870 18.062 19.000 -0.113 0.000 0.827 105 A HN 0.332 nan 8.150 nan 0.000 0.443 106 V N -2.072 117.766 119.914 -0.127 0.000 2.759 106 V HA -0.137 3.983 4.120 0.000 0.000 0.256 106 V C 2.216 178.112 176.094 -0.330 0.000 1.080 106 V CA 1.954 64.209 62.300 -0.074 0.000 1.101 106 V CB -0.873 31.033 31.823 0.138 0.000 0.698 106 V HN 0.361 nan 8.190 nan 0.000 0.477 107 L N 0.596 121.409 121.223 -0.684 0.000 2.068 107 L HA -0.021 4.319 4.340 0.000 0.000 0.204 107 L C 2.661 179.241 176.870 -0.484 0.000 1.076 107 L CA 1.980 56.263 54.840 -0.929 0.000 0.753 107 L CB -0.824 40.550 42.059 -1.142 0.000 0.910 107 L HN 0.311 nan 8.230 nan 0.000 0.439 108 Q N -0.137 119.462 119.800 -0.334 0.000 2.096 108 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 108 Q C 1.925 177.847 176.000 -0.130 0.000 0.982 108 Q CA 2.058 57.746 55.803 -0.192 0.000 0.850 108 Q CB -0.230 28.421 28.738 -0.145 0.000 0.901 108 Q HN 0.621 nan 8.270 nan 0.000 0.422 109 R N 0.465 120.897 120.500 -0.114 0.000 2.310 109 R HA 0.030 4.370 4.340 0.000 0.000 0.202 109 R C -0.230 176.056 176.300 -0.024 0.000 0.933 109 R CA 0.682 56.751 56.100 -0.053 0.000 1.054 109 R CB 0.007 30.290 30.300 -0.029 0.000 0.985 109 R HN -0.031 nan 8.270 nan 0.000 0.489 110 D N 2.245 122.612 120.400 -0.055 0.000 2.697 110 D HA -0.211 4.429 4.640 0.000 0.000 0.238 110 D C -0.834 175.561 176.300 0.158 0.000 1.152 110 D CA 0.936 54.968 54.000 0.054 0.000 0.666 110 D CB -0.764 40.080 40.800 0.073 0.000 1.037 110 D HN 0.703 nan 8.370 nan 0.000 0.423 111 E N 1.090 121.392 120.200 0.170 0.000 2.070 111 E HA 0.108 4.458 4.350 0.000 0.000 0.282 111 E C -0.087 176.652 176.600 0.232 0.000 1.104 111 E CA -0.501 55.993 56.400 0.157 0.000 0.876 111 E CB 0.416 30.181 29.700 0.108 0.000 1.055 111 E HN 0.268 nan 8.360 nan 0.000 0.401 112 R N 3.436 124.016 120.500 0.134 0.000 3.657 112 R HA 0.140 4.480 4.340 0.000 0.000 0.220 112 R C -0.334 175.968 176.300 0.003 0.000 1.548 112 R CA -0.239 55.890 56.100 0.048 0.000 1.465 112 R CB 0.296 30.603 30.300 0.013 0.000 1.330 112 R HN 0.428 nan 8.270 nan 0.000 0.707 113 S N -1.000 114.715 115.700 0.025 0.000 2.689 113 S HA 0.193 4.663 4.470 0.000 0.000 0.306 113 S C 0.900 175.514 174.600 0.023 0.000 1.104 113 S CA -0.960 57.236 58.200 -0.007 0.000 0.973 113 S CB 2.138 65.316 63.200 -0.037 0.000 1.121 113 S HN 0.333 nan 8.310 nan 0.000 0.523 114 E N 1.220 121.416 120.200 -0.007 0.000 2.153 114 E HA -0.170 4.180 4.350 0.000 0.000 0.194 114 E C 2.099 178.762 176.600 0.106 0.000 0.988 114 E CA 1.772 58.196 56.400 0.040 0.000 0.811 114 E CB -0.221 29.466 29.700 -0.022 0.000 0.746 114 E HN 0.749 nan 8.360 nan 0.000 0.466 115 R N -0.124 120.397 120.500 0.035 0.000 2.090 115 R HA 0.111 4.451 4.340 0.000 0.000 0.228 115 R C 2.271 178.790 176.300 0.366 0.000 1.110 115 R CA 1.198 57.365 56.100 0.112 0.000 0.973 115 R CB -0.563 29.599 30.300 -0.230 0.000 0.869 115 R HN 0.120 nan 8.270 nan 0.000 0.440 116 A N 1.153 124.154 122.820 0.300 0.000 1.930 116 A HA -0.128 4.192 4.320 0.000 0.000 0.217 116 A C 1.961 179.724 177.584 0.298 0.000 1.175 116 A CA 1.033 53.311 52.037 0.400 0.000 0.627 116 A CB -0.690 18.526 19.000 0.360 0.000 0.815 116 A HN 0.460 nan 8.150 nan 0.000 0.443 117 F N 0.920 120.913 119.950 0.071 0.000 2.069 117 F HA -0.164 4.363 4.527 0.000 0.000 0.298 117 F C 2.137 177.973 175.800 0.060 0.000 1.113 117 F CA 2.200 60.208 58.000 0.013 0.000 1.214 117 F CB -0.326 38.666 39.000 -0.014 0.000 0.978 117 F HN 0.125 nan 8.300 nan 0.000 0.474 118 K N -0.199 120.224 120.400 0.039 0.000 2.152 118 K HA -0.194 4.126 4.320 0.000 0.000 0.206 118 K C 1.962 178.570 176.600 0.013 0.000 1.048 118 K CA 1.518 57.781 56.287 -0.040 0.000 0.933 118 K CB -0.584 31.809 32.500 -0.178 0.000 0.721 118 K HN 0.297 nan 8.250 nan 0.000 0.447 119 L N 1.401 122.679 121.223 0.091 0.000 2.093 119 L HA -0.159 4.181 4.340 0.000 0.000 0.208 119 L C 2.297 179.072 176.870 -0.158 0.000 1.085 119 L CA 2.135 56.966 54.840 -0.016 0.000 0.755 119 L CB -0.993 41.038 42.059 -0.046 0.000 0.904 119 L HN 0.283 nan 8.230 nan 0.000 0.435 120 T N -2.832 111.640 114.554 -0.135 0.000 2.881 120 T HA -0.266 4.084 4.350 0.000 0.000 0.270 120 T C 2.069 176.516 174.700 -0.421 0.000 1.068 120 T CA 1.369 63.307 62.100 -0.270 0.000 1.131 120 T CB -0.612 68.137 68.868 -0.199 0.000 0.871 120 T HN 0.465 nan 8.240 nan 0.000 0.479 121 R N 1.201 121.466 120.500 -0.392 0.000 2.096 121 R HA -0.126 4.214 4.340 0.000 0.000 0.235 121 R C 1.794 177.958 176.300 -0.226 0.000 1.127 121 R CA 1.888 57.768 56.100 -0.367 0.000 0.968 121 R CB -0.347 29.756 30.300 -0.327 0.000 0.861 121 R HN 0.375 nan 8.270 nan 0.000 0.440 122 D N 0.054 120.352 120.400 -0.171 0.000 2.149 122 D HA -0.066 4.574 4.640 0.000 0.000 0.201 122 D C 1.690 177.827 176.300 -0.272 0.000 0.972 122 D CA 1.316 55.233 54.000 -0.138 0.000 0.835 122 D CB -0.098 40.694 40.800 -0.013 0.000 0.966 122 D HN 0.379 nan 8.370 nan 0.000 0.476 123 A N 0.768 123.315 122.820 -0.455 0.000 1.930 123 A HA -0.095 4.225 4.320 0.000 0.000 0.217 123 A C 2.330 179.671 177.584 -0.406 0.000 1.175 123 A CA 0.680 52.305 52.037 -0.686 0.000 0.627 123 A CB -0.584 17.725 19.000 -1.153 0.000 0.815 123 A HN 0.159 nan 8.150 nan 0.000 0.443 124 I N -0.784 119.529 120.570 -0.428 0.000 2.252 124 I HA -0.227 3.943 4.170 0.000 0.000 0.245 124 I C 2.539 178.571 176.117 -0.140 0.000 1.102 124 I CA 1.672 62.743 61.300 -0.383 0.000 1.385 124 I CB -0.217 37.395 38.000 -0.647 0.000 1.064 124 I HN 0.495 nan 8.210 nan 0.000 0.414 125 E N 1.029 121.159 120.200 -0.116 0.000 2.150 125 E HA -0.189 4.161 4.350 0.000 0.000 0.193 125 E C 2.302 178.907 176.600 0.008 0.000 0.985 125 E CA 0.832 57.211 56.400 -0.034 0.000 0.814 125 E CB 0.098 29.775 29.700 -0.039 0.000 0.752 125 E HN 0.470 nan 8.360 nan 0.000 0.466 126 L N 0.119 121.341 121.223 -0.002 0.000 2.156 126 L HA -0.038 4.302 4.340 0.000 0.000 0.208 126 L C 0.840 177.856 176.870 0.243 0.000 1.095 126 L CA 0.486 55.395 54.840 0.115 0.000 0.770 126 L CB 0.109 42.168 42.059 -0.001 0.000 0.914 126 L HN 0.068 nan 8.230 nan 0.000 0.439 127 N N -0.868 117.934 118.700 0.170 0.000 2.827 127 N HA 0.217 4.957 4.740 0.000 0.000 0.240 127 N C 0.203 175.807 175.510 0.157 0.000 1.352 127 N CA 0.216 53.385 53.050 0.198 0.000 0.760 127 N CB 1.164 39.795 38.487 0.241 0.000 1.426 127 N HN 0.008 nan 8.380 nan 0.000 0.561 128 A N 1.978 124.908 122.820 0.184 0.000 2.125 128 A HA 0.098 4.418 4.320 0.000 0.000 0.219 128 A C 1.742 179.595 177.584 0.448 0.000 1.156 128 A CA 1.619 53.844 52.037 0.313 0.000 0.671 128 A CB -0.269 18.894 19.000 0.271 0.000 0.794 128 A HN 0.657 nan 8.150 nan 0.000 0.459 129 A N -0.463 122.537 122.820 0.300 0.000 2.251 129 A HA 0.090 4.410 4.320 0.000 0.000 0.209 129 A C 0.970 178.745 177.584 0.318 0.000 1.187 129 A CA -0.114 52.103 52.037 0.299 0.000 0.823 129 A CB -0.381 18.754 19.000 0.225 0.000 0.846 129 A HN 0.401 nan 8.150 nan 0.000 0.486 130 N N 0.995 119.846 118.700 0.251 0.000 2.421 130 N HA 0.061 4.801 4.740 0.000 0.000 0.260 130 N C 0.672 176.293 175.510 0.187 0.000 1.173 130 N CA -0.136 52.968 53.050 0.090 0.000 0.960 130 N CB 0.158 38.647 38.487 0.003 0.000 1.273 130 N HN 0.549 nan 8.380 nan 0.000 0.497 131 Y N 1.839 122.310 120.300 0.286 0.000 2.352 131 Y HA 0.005 4.555 4.550 0.000 0.000 0.292 131 Y C 1.837 177.937 175.900 0.333 0.000 1.136 131 Y CA 0.588 58.892 58.100 0.339 0.000 1.227 131 Y CB -0.695 37.882 38.460 0.196 0.000 0.991 131 Y HN 0.198 nan 8.280 nan 0.000 0.545 132 T N 0.582 114.989 114.554 -0.245 0.000 2.746 132 T HA -0.144 4.206 4.350 0.000 0.000 0.267 132 T C 2.037 176.876 174.700 0.231 0.000 1.039 132 T CA 1.766 63.887 62.100 0.035 0.000 1.142 132 T CB -0.617 68.208 68.868 -0.072 0.000 0.866 132 T HN 0.287 nan 8.240 nan 0.000 0.444 133 V N -0.263 119.647 119.914 -0.005 0.000 2.343 133 V HA -0.161 3.959 4.120 0.000 0.000 0.247 133 V C 2.069 178.192 176.094 0.050 0.000 1.051 133 V CA 1.374 63.560 62.300 -0.191 0.000 1.036 133 V CB -0.745 30.672 31.823 -0.677 0.000 0.654 133 V HN 0.593 nan 8.190 nan 0.000 0.451 134 W N -0.317 121.051 121.300 0.114 0.000 2.342 134 W HA -0.202 4.458 4.660 0.000 0.000 0.297 134 W C 2.621 179.308 176.519 0.280 0.000 1.213 134 W CA 1.853 59.290 57.345 0.152 0.000 1.251 134 W CB -0.451 29.108 29.460 0.163 0.000 1.136 134 W HN 0.384 nan 8.180 nan 0.000 0.526 135 H N -1.482 117.885 119.070 0.496 0.000 2.321 135 H HA -0.256 4.300 4.556 0.000 0.000 0.300 135 H C 2.025 177.628 175.328 0.458 0.000 1.087 135 H CA 2.290 58.607 56.048 0.447 0.000 1.319 135 H CB -0.641 29.359 29.762 0.397 0.000 1.379 135 H HN 0.064 nan 8.280 nan 0.000 0.501 136 F N 1.346 121.532 119.950 0.393 0.000 2.171 136 F HA -0.080 4.447 4.527 0.000 0.000 0.300 136 F C 2.711 178.662 175.800 0.252 0.000 1.090 136 F CA 1.606 59.796 58.000 0.317 0.000 1.293 136 F CB -0.460 38.779 39.000 0.399 0.000 1.013 136 F HN 0.096 nan 8.300 nan 0.000 0.486 137 R N 0.109 120.746 120.500 0.228 0.000 2.096 137 R HA -0.137 4.203 4.340 0.000 0.000 0.235 137 R C 2.415 178.876 176.300 0.268 0.000 1.127 137 R CA 1.409 57.602 56.100 0.154 0.000 0.968 137 R CB -0.199 30.135 30.300 0.057 0.000 0.861 137 R HN 0.218 nan 8.270 nan 0.000 0.440 138 R N -0.341 120.354 120.500 0.324 0.000 2.115 138 R HA -0.049 4.291 4.340 0.000 0.000 0.230 138 R C 2.214 178.651 176.300 0.227 0.000 1.111 138 R CA 1.140 57.465 56.100 0.375 0.000 0.976 138 R CB -0.053 30.453 30.300 0.345 0.000 0.870 138 R HN 0.105 nan 8.270 nan 0.000 0.445 139 V N 1.442 121.395 119.914 0.064 0.000 2.295 139 V HA -0.236 3.884 4.120 0.000 0.000 0.246 139 V C 2.226 178.279 176.094 -0.068 0.000 1.049 139 V CA 1.652 63.953 62.300 0.001 0.000 1.024 139 V CB -0.340 31.508 31.823 0.042 0.000 0.648 139 V HN 0.298 nan 8.190 nan 0.000 0.447 140 L N -0.850 120.278 121.223 -0.159 0.000 2.141 140 L HA -0.160 4.180 4.340 0.000 0.000 0.209 140 L C 2.386 179.164 176.870 -0.153 0.000 1.094 140 L CA 1.259 55.991 54.840 -0.179 0.000 0.763 140 L CB -0.561 41.408 42.059 -0.149 0.000 0.908 140 L HN 0.302 nan 8.230 nan 0.000 0.437 141 L N -0.642 120.570 121.223 -0.020 0.000 2.079 141 L HA -0.188 4.152 4.340 0.000 0.000 0.210 141 L C 2.901 179.691 176.870 -0.134 0.000 1.081 141 L CA 1.032 55.845 54.840 -0.044 0.000 0.752 141 L CB -0.421 41.789 42.059 0.252 0.000 0.896 141 L HN 0.280 nan 8.230 nan 0.000 0.433 142 R N -0.811 119.601 120.500 -0.146 0.000 2.080 142 R HA 0.047 4.387 4.340 0.000 0.000 0.222 142 R C 2.432 178.628 176.300 -0.174 0.000 1.107 142 R CA 0.980 56.937 56.100 -0.239 0.000 0.980 142 R CB -0.794 29.330 30.300 -0.294 0.000 0.879 142 R HN 0.230 nan 8.270 nan 0.000 0.439 143 S N 1.813 117.433 115.700 -0.133 0.000 2.353 143 S HA -0.040 4.430 4.470 0.000 0.000 0.222 143 S C 1.985 176.508 174.600 -0.127 0.000 1.035 143 S CA 1.093 59.228 58.200 -0.109 0.000 1.025 143 S CB -0.243 62.907 63.200 -0.084 0.000 0.902 143 S HN 0.205 nan 8.310 nan 0.000 0.440 144 L N 1.188 122.311 121.223 -0.168 0.000 2.552 144 L HA 0.078 4.418 4.340 0.000 0.000 0.227 144 L C 0.137 176.897 176.870 -0.184 0.000 1.146 144 L CA 0.193 54.921 54.840 -0.187 0.000 0.858 144 L CB -0.496 41.398 42.059 -0.276 0.000 0.969 144 L HN 0.239 nan 8.230 nan 0.000 0.451 145 Q N 1.002 120.695 119.800 -0.177 0.000 2.453 145 Q HA -0.149 4.191 4.340 0.000 0.000 0.330 145 Q C -0.410 175.496 176.000 -0.156 0.000 1.417 145 Q CA 0.866 56.576 55.803 -0.156 0.000 0.902 145 Q CB -1.056 27.609 28.738 -0.121 0.000 1.154 145 Q HN 0.347 nan 8.270 nan 0.000 0.395 146 K N 1.054 121.339 120.400 -0.192 0.000 2.237 146 K HA 0.138 4.458 4.320 0.000 0.000 0.270 146 K C 0.347 176.902 176.600 -0.074 0.000 1.015 146 K CA -0.434 55.743 56.287 -0.184 0.000 0.949 146 K CB 0.589 32.899 32.500 -0.317 0.000 0.976 146 K HN 0.181 nan 8.250 nan 0.000 0.472 147 D N 3.287 123.665 120.400 -0.036 0.000 2.389 147 D HA -0.043 4.597 4.640 0.000 0.000 0.263 147 D C 0.916 177.244 176.300 0.047 0.000 1.255 147 D CA 0.092 54.095 54.000 0.005 0.000 0.914 147 D CB 0.574 41.382 40.800 0.014 0.000 1.116 147 D HN 0.360 nan 8.370 nan 0.000 0.502 148 L N 3.188 124.449 121.223 0.063 0.000 2.275 148 L HA -0.170 4.170 4.340 0.000 0.000 0.215 148 L C 2.281 179.206 176.870 0.092 0.000 1.119 148 L CA 0.572 55.481 54.840 0.116 0.000 0.790 148 L CB -0.215 41.938 42.059 0.157 0.000 0.919 148 L HN 0.410 nan 8.230 nan 0.000 0.443 149 Q N 0.118 119.954 119.800 0.059 0.000 2.187 149 Q HA -0.145 4.195 4.340 0.000 0.000 0.199 149 Q C 2.064 178.089 176.000 0.041 0.000 0.957 149 Q CA 1.191 57.016 55.803 0.037 0.000 0.857 149 Q CB 0.153 28.904 28.738 0.022 0.000 0.929 149 Q HN 0.310 nan 8.270 nan 0.000 0.453 150 E N 0.041 120.276 120.200 0.058 0.000 2.152 150 E HA -0.171 4.179 4.350 0.000 0.000 0.192 150 E C 1.681 178.346 176.600 0.109 0.000 0.983 150 E CA 1.041 57.481 56.400 0.067 0.000 0.818 150 E CB -0.029 29.714 29.700 0.072 0.000 0.758 150 E HN 0.381 nan 8.360 nan 0.000 0.467 151 E N 0.377 120.668 120.200 0.152 0.000 2.150 151 E HA -0.091 4.259 4.350 0.000 0.000 0.193 151 E C 1.844 178.564 176.600 0.200 0.000 0.985 151 E CA 0.673 57.223 56.400 0.250 0.000 0.814 151 E CB -0.031 29.849 29.700 0.299 0.000 0.752 151 E HN 0.021 nan 8.360 nan 0.000 0.466 152 M N 0.561 120.210 119.600 0.081 0.000 2.175 152 M HA -0.087 4.393 4.480 0.000 0.000 0.264 152 M C 1.484 177.736 176.300 -0.080 0.000 1.063 152 M CA 1.103 56.385 55.300 -0.031 0.000 1.119 152 M CB -0.921 31.645 32.600 -0.055 0.000 1.377 152 M HN 0.148 nan 8.290 nan 0.000 0.415 153 N N -0.357 118.331 118.700 -0.021 0.000 2.120 153 N HA -0.197 4.543 4.740 0.000 0.000 0.188 153 N C 1.664 177.156 175.510 -0.030 0.000 1.024 153 N CA 1.177 54.203 53.050 -0.039 0.000 0.852 153 N CB -0.725 37.760 38.487 -0.004 0.000 1.003 153 N HN 0.415 nan 8.380 nan 0.000 0.424 154 Y N 1.285 121.535 120.300 -0.083 0.000 2.145 154 Y HA -0.102 4.448 4.550 0.000 0.000 0.286 154 Y C 2.256 178.102 175.900 -0.089 0.000 1.145 154 Y CA 1.024 59.067 58.100 -0.094 0.000 1.148 154 Y CB -0.585 37.827 38.460 -0.080 0.000 0.981 154 Y HN -0.075 nan 8.280 nan 0.000 0.507 155 I N 0.079 120.473 120.570 -0.293 0.000 2.394 155 I HA -0.235 3.935 4.170 0.000 0.000 0.251 155 I C 2.183 178.019 176.117 -0.469 0.000 1.136 155 I CA 1.905 62.956 61.300 -0.415 0.000 1.425 155 I CB -0.780 37.114 38.000 -0.176 0.000 1.079 155 I HN 0.303 nan 8.210 nan 0.000 0.425 156 T N 0.635 114.925 114.554 -0.440 0.000 2.684 156 T HA -0.177 4.173 4.350 0.000 0.000 0.267 156 T C 1.968 176.534 174.700 -0.223 0.000 1.036 156 T CA 1.580 63.388 62.100 -0.486 0.000 1.148 156 T CB -0.554 68.080 68.868 -0.390 0.000 0.863 156 T HN 0.498 nan 8.240 nan 0.000 0.436 157 A N 0.871 123.563 122.820 -0.214 0.000 1.902 157 A HA -0.020 4.300 4.320 0.000 0.000 0.217 157 A C 2.253 179.722 177.584 -0.192 0.000 1.181 157 A CA 1.250 53.195 52.037 -0.154 0.000 0.623 157 A CB -0.715 18.208 19.000 -0.127 0.000 0.818 157 A HN 0.445 nan 8.150 nan 0.000 0.443 158 I N -0.194 120.174 120.570 -0.337 0.000 2.394 158 I HA -0.156 4.014 4.170 0.000 0.000 0.251 158 I C 2.045 178.031 176.117 -0.217 0.000 1.136 158 I CA 1.102 62.224 61.300 -0.298 0.000 1.425 158 I CB -0.145 37.586 38.000 -0.447 0.000 1.079 158 I HN 0.362 nan 8.210 nan 0.000 0.425 159 I N 0.040 120.447 120.570 -0.273 0.000 2.353 159 I HA -0.189 3.981 4.170 0.000 0.000 0.248 159 I C 2.283 178.332 176.117 -0.114 0.000 1.119 159 I CA 0.754 61.883 61.300 -0.285 0.000 1.417 159 I CB -0.511 37.207 38.000 -0.470 0.000 1.078 159 I HN 0.170 nan 8.210 nan 0.000 0.421 160 E N 1.112 121.285 120.200 -0.046 0.000 2.085 160 E HA -0.245 4.105 4.350 0.000 0.000 0.194 160 E C 1.998 178.586 176.600 -0.020 0.000 0.994 160 E CA 1.471 57.863 56.400 -0.012 0.000 0.801 160 E CB -0.190 29.514 29.700 0.006 0.000 0.743 160 E HN 0.616 nan 8.360 nan 0.000 0.453 161 E N 0.259 120.437 120.200 -0.037 0.000 2.112 161 E HA -0.081 4.269 4.350 0.000 0.000 0.190 161 E C 0.525 177.125 176.600 0.000 0.000 0.979 161 E CA 0.535 56.923 56.400 -0.019 0.000 0.814 161 E CB 0.082 29.765 29.700 -0.029 0.000 0.762 161 E HN 0.211 nan 8.360 nan 0.000 0.460 162 Q N 0.568 120.363 119.800 -0.007 0.000 3.122 162 Q HA 0.135 4.475 4.340 0.000 0.000 0.282 162 Q C -2.131 173.901 176.000 0.053 0.000 0.947 162 Q CA -1.253 54.569 55.803 0.032 0.000 0.812 162 Q CB 1.366 30.129 28.738 0.041 0.000 1.333 162 Q HN 0.091 nan 8.270 nan 0.000 0.430 163 P HA -0.156 nan 4.420 nan 0.000 0.225 163 P C 0.096 177.644 177.300 0.413 0.000 1.148 163 P CA 0.937 64.183 63.100 0.244 0.000 0.779 163 P CB 0.331 32.146 31.700 0.193 0.000 0.780 164 K N 0.427 120.988 120.400 0.268 0.000 3.095 164 K HA 0.161 4.481 4.320 0.000 0.000 0.220 164 K C 0.291 177.048 176.600 0.261 0.000 1.216 164 K CA -0.290 56.174 56.287 0.296 0.000 1.167 164 K CB -0.035 32.570 32.500 0.176 0.000 1.199 164 K HN 0.027 nan 8.250 nan 0.000 0.458 165 N N 0.215 119.046 118.700 0.218 0.000 2.314 165 N HA 0.093 4.833 4.740 0.000 0.000 0.294 165 N C 0.211 175.706 175.510 -0.025 0.000 1.029 165 N CA -0.277 52.852 53.050 0.131 0.000 0.845 165 N CB 0.872 39.425 38.487 0.110 0.000 1.321 165 N HN 0.001 nan 8.380 nan 0.000 0.481 166 Y N 2.334 122.527 120.300 -0.178 0.000 2.145 166 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 166 Y C 2.149 177.932 175.900 -0.194 0.000 1.145 166 Y CA 1.618 59.524 58.100 -0.324 0.000 1.148 166 Y CB 0.073 38.436 38.460 -0.162 0.000 0.981 166 Y HN 0.587 nan 8.280 nan 0.000 0.507 167 Q N -0.132 119.654 119.800 -0.025 0.000 2.077 167 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 167 Q C 2.524 178.130 176.000 -0.657 0.000 0.989 167 Q CA 2.264 57.860 55.803 -0.345 0.000 0.853 167 Q CB -1.130 27.304 28.738 -0.507 0.000 0.907 167 Q HN 0.559 nan 8.270 nan 0.000 0.418 168 V N -3.169 116.416 119.914 -0.548 0.000 2.407 168 V HA -0.211 3.909 4.120 0.000 0.000 0.248 168 V C 1.674 177.455 176.094 -0.521 0.000 1.055 168 V CA 1.689 63.610 62.300 -0.631 0.000 1.049 168 V CB -1.111 30.443 31.823 -0.448 0.000 0.662 168 V HN 0.358 nan 8.190 nan 0.000 0.455 169 W N 0.290 121.390 121.300 -0.334 0.000 2.409 169 W HA 0.011 4.672 4.660 0.000 0.000 0.299 169 W C 2.719 179.051 176.519 -0.312 0.000 1.203 169 W CA 1.490 58.639 57.345 -0.327 0.000 1.298 169 W CB -0.637 28.655 29.460 -0.280 0.000 1.127 169 W HN 0.436 nan 8.180 nan 0.000 0.528 170 H N -1.336 117.666 119.070 -0.113 0.000 2.353 170 H HA -0.235 4.321 4.556 0.000 0.000 0.300 170 H C 2.066 177.244 175.328 -0.250 0.000 1.090 170 H CA 2.492 58.436 56.048 -0.173 0.000 1.327 170 H CB -0.594 29.083 29.762 -0.140 0.000 1.383 170 H HN 0.182 nan 8.280 nan 0.000 0.508 171 H N 0.209 118.946 119.070 -0.554 0.000 2.319 171 H HA -0.078 4.478 4.556 0.000 0.000 0.299 171 H C 2.659 177.702 175.328 -0.476 0.000 1.092 171 H CA 2.071 57.776 56.048 -0.572 0.000 1.302 171 H CB -0.121 29.269 29.762 -0.619 0.000 1.373 171 H HN 0.280 nan 8.280 nan 0.000 0.497 172 R N 0.309 120.590 120.500 -0.364 0.000 2.083 172 R HA -0.185 4.155 4.340 0.000 0.000 0.237 172 R C 2.579 178.707 176.300 -0.288 0.000 1.137 172 R CA 1.849 57.740 56.100 -0.349 0.000 0.951 172 R CB -0.222 29.817 30.300 -0.436 0.000 0.851 172 R HN 0.339 nan 8.270 nan 0.000 0.434 173 R N 0.109 120.426 120.500 -0.305 0.000 2.083 173 R HA -0.124 4.217 4.340 0.000 0.000 0.237 173 R C 2.010 178.061 176.300 -0.416 0.000 1.137 173 R CA 1.891 57.780 56.100 -0.352 0.000 0.951 173 R CB -0.316 29.596 30.300 -0.648 0.000 0.851 173 R HN 0.163 nan 8.270 nan 0.000 0.434 174 V N 1.551 121.077 119.914 -0.647 0.000 2.407 174 V HA -0.251 3.869 4.120 0.000 0.000 0.248 174 V C 2.406 177.986 176.094 -0.856 0.000 1.055 174 V CA 1.727 63.529 62.300 -0.831 0.000 1.049 174 V CB -0.382 30.775 31.823 -1.109 0.000 0.662 174 V HN 0.355 nan 8.190 nan 0.000 0.455 175 L N -0.674 120.167 121.223 -0.636 0.000 2.056 175 L HA -0.125 4.215 4.340 0.000 0.000 0.207 175 L C 2.466 179.304 176.870 -0.053 0.000 1.078 175 L CA 1.049 55.702 54.840 -0.312 0.000 0.749 175 L CB -0.626 41.300 42.059 -0.222 0.000 0.901 175 L HN 0.195 nan 8.230 nan 0.000 0.433 176 V N -0.103 119.808 119.914 -0.006 0.000 2.407 176 V HA -0.251 3.869 4.120 0.000 0.000 0.248 176 V C 2.353 178.620 176.094 0.288 0.000 1.055 176 V CA 1.658 64.056 62.300 0.164 0.000 1.049 176 V CB -0.416 31.599 31.823 0.320 0.000 0.662 176 V HN 0.456 nan 8.190 nan 0.000 0.455 177 E N -1.070 119.290 120.200 0.268 0.000 2.047 177 E HA -0.217 4.133 4.350 0.000 0.000 0.191 177 E C 2.147 178.945 176.600 0.330 0.000 0.987 177 E CA 1.498 58.093 56.400 0.324 0.000 0.799 177 E CB -0.189 29.632 29.700 0.201 0.000 0.752 177 E HN 0.626 nan 8.360 nan 0.000 0.449 178 W N 0.902 122.260 121.300 0.097 0.000 2.338 178 W HA -0.115 4.545 4.660 0.000 0.000 0.304 178 W C 2.020 178.575 176.519 0.060 0.000 1.212 178 W CA 0.811 58.190 57.345 0.056 0.000 1.264 178 W CB -0.812 28.655 29.460 0.013 0.000 1.142 178 W HN 0.112 nan 8.180 nan 0.000 0.512 179 L N -0.162 121.245 121.223 0.306 0.000 2.341 179 L HA -0.011 4.329 4.340 0.000 0.000 0.214 179 L C 1.175 178.144 176.870 0.163 0.000 1.115 179 L CA 0.615 55.565 54.840 0.184 0.000 0.820 179 L CB -0.585 41.551 42.059 0.128 0.000 0.944 179 L HN -0.094 nan 8.230 nan 0.000 0.452 180 K N 0.637 121.173 120.400 0.226 0.000 3.071 180 K HA -0.226 4.094 4.320 0.000 0.000 0.265 180 K C -0.359 176.339 176.600 0.163 0.000 1.060 180 K CA 0.723 57.176 56.287 0.278 0.000 0.767 180 K CB -1.335 31.299 32.500 0.223 0.000 1.241 180 K HN 0.227 nan 8.250 nan 0.000 0.486 181 D N -0.031 120.388 120.400 0.032 0.000 2.473 181 D HA 0.194 4.834 4.640 0.000 0.000 0.253 181 D C -2.019 174.119 176.300 -0.271 0.000 1.233 181 D CA -2.048 51.889 54.000 -0.104 0.000 0.908 181 D CB 1.327 42.106 40.800 -0.034 0.000 1.170 181 D HN -0.090 nan 8.370 nan 0.000 0.558 182 P HA 0.075 nan 4.420 nan 0.000 0.274 182 P C 0.832 177.937 177.300 -0.326 0.000 1.352 182 P CA -0.037 62.690 63.100 -0.622 0.000 0.947 182 P CB 0.341 31.216 31.700 -1.374 0.000 1.437 183 S N 0.081 115.649 115.700 -0.219 0.000 2.419 183 S HA -0.191 4.279 4.470 0.000 0.000 0.235 183 S C 1.851 176.396 174.600 -0.091 0.000 1.019 183 S CA 1.045 59.166 58.200 -0.133 0.000 0.982 183 S CB -0.866 62.280 63.200 -0.090 0.000 0.789 183 S HN 0.239 nan 8.310 nan 0.000 0.490 184 Q N -0.129 119.624 119.800 -0.078 0.000 2.396 184 Q HA 0.112 4.452 4.340 0.000 0.000 0.209 184 Q C 1.790 177.806 176.000 0.027 0.000 0.906 184 Q CA 0.244 56.029 55.803 -0.029 0.000 0.927 184 Q CB 0.129 28.843 28.738 -0.039 0.000 1.069 184 Q HN 0.548 nan 8.270 nan 0.000 0.523 185 E N 1.318 121.525 120.200 0.011 0.000 2.023 185 E HA -0.189 4.161 4.350 0.000 0.000 0.196 185 E C 2.074 178.726 176.600 0.087 0.000 1.003 185 E CA 1.030 57.498 56.400 0.113 0.000 0.809 185 E CB -0.370 29.369 29.700 0.066 0.000 0.755 185 E HN 0.360 nan 8.360 nan 0.000 0.449 186 L N 0.783 121.978 121.223 -0.046 0.000 2.079 186 L HA -0.208 4.132 4.340 0.000 0.000 0.210 186 L C 2.706 179.487 176.870 -0.148 0.000 1.081 186 L CA 1.528 56.287 54.840 -0.135 0.000 0.752 186 L CB -0.465 41.483 42.059 -0.185 0.000 0.896 186 L HN 0.212 nan 8.230 nan 0.000 0.433 187 E N 0.097 120.254 120.200 -0.071 0.000 2.047 187 E HA -0.249 4.101 4.350 0.000 0.000 0.191 187 E C 2.170 178.765 176.600 -0.010 0.000 0.987 187 E CA 1.072 57.439 56.400 -0.055 0.000 0.799 187 E CB -0.101 29.589 29.700 -0.017 0.000 0.752 187 E HN 0.353 nan 8.360 nan 0.000 0.449 188 F N 1.547 121.464 119.950 -0.056 0.000 2.102 188 F HA -0.167 4.360 4.527 0.000 0.000 0.298 188 F C 1.913 177.709 175.800 -0.007 0.000 1.105 188 F CA 1.553 59.533 58.000 -0.034 0.000 1.239 188 F CB -0.327 38.657 39.000 -0.027 0.000 0.991 188 F HN 0.000 nan 8.300 nan 0.000 0.474 189 I N 0.562 121.015 120.570 -0.194 0.000 2.208 189 I HA -0.318 3.853 4.170 0.000 0.000 0.245 189 I C 2.720 178.643 176.117 -0.324 0.000 1.097 189 I CA 1.264 62.410 61.300 -0.258 0.000 1.363 189 I CB -1.058 36.896 38.000 -0.076 0.000 1.051 189 I HN 0.273 nan 8.210 nan 0.000 0.413 190 A N 0.382 123.038 122.820 -0.274 0.000 1.940 190 A HA -0.320 4.000 4.320 0.000 0.000 0.219 190 A C 1.987 179.484 177.584 -0.145 0.000 1.176 190 A CA 2.425 54.343 52.037 -0.198 0.000 0.631 190 A CB -0.760 18.110 19.000 -0.216 0.000 0.814 190 A HN 0.486 nan 8.150 nan 0.000 0.446 191 D N -0.513 119.768 120.400 -0.199 0.000 2.144 191 D HA -0.124 4.516 4.640 0.000 0.000 0.200 191 D C 1.727 177.908 176.300 -0.199 0.000 0.978 191 D CA 1.167 55.066 54.000 -0.169 0.000 0.833 191 D CB -0.074 40.631 40.800 -0.159 0.000 0.961 191 D HN 0.308 nan 8.370 nan 0.000 0.470 192 I N 0.489 120.866 120.570 -0.321 0.000 2.252 192 I HA -0.172 3.998 4.170 0.000 0.000 0.245 192 I C 2.259 178.289 176.117 -0.145 0.000 1.102 192 I CA 0.833 61.998 61.300 -0.226 0.000 1.385 192 I CB -0.973 36.904 38.000 -0.206 0.000 1.064 192 I HN 0.229 nan 8.210 nan 0.000 0.414 193 L N 0.512 121.622 121.223 -0.189 0.000 2.275 193 L HA -0.140 4.200 4.340 0.000 0.000 0.215 193 L C 2.221 179.058 176.870 -0.054 0.000 1.119 193 L CA 0.775 55.522 54.840 -0.156 0.000 0.790 193 L CB -0.664 41.244 42.059 -0.252 0.000 0.919 193 L HN 0.399 nan 8.230 nan 0.000 0.443 194 N N 0.128 118.799 118.700 -0.048 0.000 2.459 194 N HA -0.150 4.590 4.740 0.000 0.000 0.181 194 N C 1.574 177.075 175.510 -0.015 0.000 1.046 194 N CA 0.756 53.795 53.050 -0.017 0.000 0.904 194 N CB 0.309 38.787 38.487 -0.016 0.000 0.964 194 N HN 0.549 nan 8.380 nan 0.000 0.444 195 Q N -0.945 118.839 119.800 -0.026 0.000 2.349 195 Q HA 0.050 4.390 4.340 0.000 0.000 0.209 195 Q C -0.495 175.508 176.000 0.004 0.000 0.920 195 Q CA 0.436 56.232 55.803 -0.011 0.000 0.901 195 Q CB 0.757 29.485 28.738 -0.017 0.000 1.021 195 Q HN 0.116 nan 8.270 nan 0.000 0.519 196 D N -0.754 119.647 120.400 0.002 0.000 2.337 196 D HA 0.239 4.879 4.640 0.000 0.000 0.238 196 D C -0.392 175.929 176.300 0.034 0.000 1.331 196 D CA -0.206 53.810 54.000 0.026 0.000 0.967 196 D CB 1.068 41.888 40.800 0.034 0.000 1.382 196 D HN 0.058 nan 8.370 nan 0.000 0.549 197 A N 3.372 126.233 122.820 0.069 0.000 2.248 197 A HA -0.059 4.261 4.320 0.000 0.000 0.210 197 A C 1.342 179.123 177.584 0.328 0.000 1.174 197 A CA 0.894 53.017 52.037 0.142 0.000 0.750 197 A CB 0.018 19.093 19.000 0.125 0.000 0.780 197 A HN 0.451 nan 8.150 nan 0.000 0.478 198 K N -0.219 120.326 120.400 0.242 0.000 2.469 198 K HA 0.086 4.406 4.320 0.000 0.000 0.204 198 K C 0.059 176.818 176.600 0.265 0.000 1.047 198 K CA -0.413 56.059 56.287 0.309 0.000 1.072 198 K CB 0.275 32.876 32.500 0.168 0.000 0.863 198 K HN 0.308 nan 8.250 nan 0.000 0.530 199 N N 1.531 120.314 118.700 0.138 0.000 2.418 199 N HA -0.127 4.613 4.740 0.000 0.000 0.277 199 N C 0.543 176.065 175.510 0.020 0.000 1.317 199 N CA 0.488 53.558 53.050 0.033 0.000 0.922 199 N CB 0.246 38.709 38.487 -0.040 0.000 1.194 199 N HN 0.181 nan 8.380 nan 0.000 0.485 200 Y N 4.753 124.965 120.300 -0.147 0.000 2.128 200 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 200 Y C 2.073 177.762 175.900 -0.351 0.000 1.154 200 Y CA 1.847 59.821 58.100 -0.210 0.000 1.149 200 Y CB -0.042 38.209 38.460 -0.348 0.000 0.976 200 Y HN 0.698 nan 8.280 nan 0.000 0.505 201 H N -1.056 117.837 119.070 -0.294 0.000 2.387 201 H HA -0.097 4.459 4.556 0.000 0.000 0.299 201 H C 2.319 176.960 175.328 -1.145 0.000 1.090 201 H CA 1.156 56.764 56.048 -0.733 0.000 1.332 201 H CB -0.872 28.245 29.762 -1.074 0.000 1.386 201 H HN 0.488 nan 8.280 nan 0.000 0.516 202 A N 0.667 122.889 122.820 -0.997 0.000 1.877 202 A HA -0.174 4.146 4.320 0.000 0.000 0.216 202 A C 2.341 179.571 177.584 -0.590 0.000 1.186 202 A CA 1.334 52.769 52.037 -1.004 0.000 0.620 202 A CB -1.179 17.464 19.000 -0.594 0.000 0.822 202 A HN 0.446 nan 8.150 nan 0.000 0.443 203 W N -0.361 120.718 121.300 -0.368 0.000 2.388 203 W HA -0.128 4.532 4.660 0.000 0.000 0.294 203 W C 2.657 178.976 176.519 -0.334 0.000 1.212 203 W CA 1.363 58.522 57.345 -0.309 0.000 1.271 203 W CB -0.076 29.174 29.460 -0.350 0.000 1.126 203 W HN 0.499 nan 8.180 nan 0.000 0.535 204 Q N -0.546 119.150 119.800 -0.174 0.000 2.079 204 Q HA -0.277 4.063 4.340 0.000 0.000 0.200 204 Q C 2.080 178.082 176.000 0.002 0.000 0.974 204 Q CA 1.865 57.590 55.803 -0.130 0.000 0.840 204 Q CB -0.329 28.338 28.738 -0.118 0.000 0.898 204 Q HN 0.362 nan 8.270 nan 0.000 0.430 205 H N 0.263 119.248 119.070 -0.141 0.000 2.353 205 H HA -0.047 4.509 4.556 0.000 0.000 0.300 205 H C 2.074 177.502 175.328 0.165 0.000 1.090 205 H CA 1.967 58.053 56.048 0.063 0.000 1.327 205 H CB 0.101 29.897 29.762 0.056 0.000 1.383 205 H HN 0.116 nan 8.280 nan 0.000 0.508 206 R N 0.042 120.539 120.500 -0.005 0.000 2.081 206 R HA -0.148 4.192 4.340 0.000 0.000 0.235 206 R C 2.316 178.590 176.300 -0.043 0.000 1.131 206 R CA 1.924 57.993 56.100 -0.050 0.000 0.960 206 R CB -0.016 30.237 30.300 -0.077 0.000 0.856 206 R HN 0.513 nan 8.270 nan 0.000 0.436 207 Q N -1.158 118.605 119.800 -0.062 0.000 2.119 207 Q HA -0.220 4.120 4.340 0.000 0.000 0.201 207 Q C 1.672 177.693 176.000 0.036 0.000 0.972 207 Q CA 1.615 57.322 55.803 -0.159 0.000 0.847 207 Q CB -0.210 28.178 28.738 -0.584 0.000 0.903 207 Q HN 0.469 nan 8.270 nan 0.000 0.433 208 W N 0.605 121.849 121.300 -0.092 0.000 2.355 208 W HA -0.199 4.461 4.660 0.000 0.000 0.309 208 W C 1.783 178.282 176.519 -0.033 0.000 1.206 208 W CA 1.302 58.627 57.345 -0.034 0.000 1.284 208 W CB -0.343 29.098 29.460 -0.031 0.000 1.145 208 W HN -0.177 nan 8.180 nan 0.000 0.502 209 V N 1.437 121.242 119.914 -0.181 0.000 2.295 209 V HA -0.340 3.780 4.120 0.000 0.000 0.246 209 V C 2.303 178.235 176.094 -0.270 0.000 1.049 209 V CA 2.215 64.316 62.300 -0.332 0.000 1.024 209 V CB -0.966 30.732 31.823 -0.209 0.000 0.648 209 V HN 0.231 nan 8.190 nan 0.000 0.447 210 I N -0.494 119.901 120.570 -0.292 0.000 2.226 210 I HA -0.320 3.850 4.170 0.000 0.000 0.245 210 I C 2.645 178.355 176.117 -0.678 0.000 1.100 210 I CA 1.898 62.890 61.300 -0.514 0.000 1.374 210 I CB -0.329 37.335 38.000 -0.560 0.000 1.057 210 I HN 0.384 nan 8.210 nan 0.000 0.413 211 Q N 0.231 119.800 119.800 -0.384 0.000 2.187 211 Q HA -0.162 4.178 4.340 0.000 0.000 0.199 211 Q C 2.086 177.982 176.000 -0.173 0.000 0.957 211 Q CA 0.891 56.630 55.803 -0.107 0.000 0.857 211 Q CB 0.282 29.150 28.738 0.218 0.000 0.929 211 Q HN 0.353 nan 8.270 nan 0.000 0.453 212 E N -0.360 119.583 120.200 -0.428 0.000 2.107 212 E HA -0.108 4.242 4.350 0.000 0.000 0.191 212 E C 0.758 176.917 176.600 -0.736 0.000 0.982 212 E CA 0.934 56.931 56.400 -0.672 0.000 0.809 212 E CB 0.139 29.101 29.700 -1.229 0.000 0.756 212 E HN 0.337 nan 8.360 nan 0.000 0.459 213 F N -0.150 119.596 119.950 -0.340 0.000 2.668 213 F HA 0.279 4.806 4.527 0.000 0.000 0.301 213 F C 0.126 175.827 175.800 -0.165 0.000 1.106 213 F CA -0.535 57.331 58.000 -0.224 0.000 1.289 213 F CB 0.365 39.224 39.000 -0.235 0.000 1.006 213 F HN -0.279 nan 8.300 nan 0.000 0.535 214 R N 0.798 121.270 120.500 -0.047 0.000 3.333 214 R HA -0.164 4.176 4.340 0.000 0.000 0.256 214 R C -0.722 175.526 176.300 -0.087 0.000 1.010 214 R CA 0.280 56.402 56.100 0.037 0.000 0.680 214 R CB -2.521 27.874 30.300 0.159 0.000 1.102 214 R HN 0.398 nan 8.270 nan 0.000 0.440 215 L N -0.707 120.301 121.223 -0.358 0.000 2.923 215 L HA 0.195 4.535 4.340 0.000 0.000 0.231 215 L C 0.908 177.605 176.870 -0.288 0.000 1.300 215 L CA -0.319 54.377 54.840 -0.241 0.000 1.184 215 L CB -0.186 41.750 42.059 -0.205 0.000 1.511 215 L HN 0.336 nan 8.230 nan 0.000 0.448 216 W N -0.520 120.777 121.300 -0.005 0.000 2.494 216 W HA -0.037 4.623 4.660 0.000 0.000 0.286 216 W C 1.900 178.411 176.519 -0.013 0.000 1.218 216 W CA -0.011 57.326 57.345 -0.014 0.000 1.313 216 W CB -0.069 29.360 29.460 -0.053 0.000 1.105 216 W HN 0.321 nan 8.180 nan 0.000 0.561 217 D N 0.599 121.113 120.400 0.191 0.000 2.248 217 D HA -0.249 4.391 4.640 0.000 0.000 0.191 217 D C 0.922 177.265 176.300 0.072 0.000 1.013 217 D CA 1.813 55.875 54.000 0.103 0.000 0.883 217 D CB -0.698 40.141 40.800 0.064 0.000 0.915 217 D HN 0.343 nan 8.370 nan 0.000 0.448 218 N N -0.929 117.806 118.700 0.058 0.000 2.184 218 N HA 0.037 4.777 4.740 0.000 0.000 0.206 218 N C 1.051 176.614 175.510 0.088 0.000 1.151 218 N CA -0.085 52.996 53.050 0.052 0.000 0.878 218 N CB 0.679 39.179 38.487 0.021 0.000 1.014 218 N HN -0.034 nan 8.380 nan 0.000 0.512 219 E N 0.933 121.202 120.200 0.116 0.000 2.106 219 E HA -0.050 4.300 4.350 0.000 0.000 0.192 219 E C 1.539 178.253 176.600 0.190 0.000 0.984 219 E CA 0.673 57.184 56.400 0.184 0.000 0.806 219 E CB -0.079 29.747 29.700 0.210 0.000 0.750 219 E HN 0.208 nan 8.360 nan 0.000 0.458 220 L N 0.912 122.206 121.223 0.119 0.000 2.083 220 L HA -0.128 4.212 4.340 0.000 0.000 0.209 220 L C 2.322 179.195 176.870 0.006 0.000 1.083 220 L CA 1.962 56.826 54.840 0.041 0.000 0.752 220 L CB -0.688 41.366 42.059 -0.007 0.000 0.899 220 L HN 0.284 nan 8.230 nan 0.000 0.433 221 Q N -2.033 117.790 119.800 0.038 0.000 2.079 221 Q HA -0.283 4.057 4.340 0.000 0.000 0.200 221 Q C 2.256 178.294 176.000 0.065 0.000 0.974 221 Q CA 1.792 57.610 55.803 0.025 0.000 0.840 221 Q CB -0.401 28.360 28.738 0.039 0.000 0.898 221 Q HN 0.591 nan 8.270 nan 0.000 0.430 222 Y N 0.479 120.777 120.300 -0.004 0.000 2.181 222 Y HA -0.197 4.354 4.550 0.000 0.000 0.288 222 Y C 1.973 177.883 175.900 0.015 0.000 1.146 222 Y CA 1.320 59.428 58.100 0.013 0.000 1.164 222 Y CB -0.352 38.131 38.460 0.039 0.000 0.982 222 Y HN -0.038 nan 8.280 nan 0.000 0.515 223 V N 0.601 120.499 119.914 -0.027 0.000 2.255 223 V HA -0.330 3.790 4.120 0.000 0.000 0.247 223 V C 2.163 178.106 176.094 -0.251 0.000 1.051 223 V CA 2.298 64.501 62.300 -0.162 0.000 1.018 223 V CB -0.689 31.063 31.823 -0.119 0.000 0.641 223 V HN 0.384 nan 8.190 nan 0.000 0.445 224 D N -0.620 119.656 120.400 -0.207 0.000 2.133 224 D HA -0.252 4.388 4.640 0.000 0.000 0.195 224 D C 2.132 178.331 176.300 -0.168 0.000 0.997 224 D CA 1.803 55.677 54.000 -0.209 0.000 0.840 224 D CB -0.240 40.458 40.800 -0.172 0.000 0.947 224 D HN 0.603 nan 8.370 nan 0.000 0.452 225 Q N 0.371 120.077 119.800 -0.156 0.000 2.002 225 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 225 Q C 2.440 178.332 176.000 -0.180 0.000 0.988 225 Q CA 1.106 56.825 55.803 -0.140 0.000 0.843 225 Q CB -0.167 28.498 28.738 -0.121 0.000 0.908 225 Q HN 0.280 nan 8.270 nan 0.000 0.420 226 L N 0.462 121.514 121.223 -0.285 0.000 2.201 226 L HA -0.164 4.176 4.340 0.000 0.000 0.212 226 L C 2.435 179.196 176.870 -0.183 0.000 1.105 226 L CA 0.585 55.283 54.840 -0.236 0.000 0.775 226 L CB -0.338 41.552 42.059 -0.281 0.000 0.913 226 L HN 0.371 nan 8.230 nan 0.000 0.440 227 L N -0.342 120.744 121.223 -0.229 0.000 2.141 227 L HA -0.186 4.154 4.340 0.000 0.000 0.209 227 L C 2.579 179.379 176.870 -0.117 0.000 1.094 227 L CA 1.195 55.894 54.840 -0.234 0.000 0.763 227 L CB -0.312 41.540 42.059 -0.346 0.000 0.908 227 L HN 0.236 nan 8.230 nan 0.000 0.437 228 K N -0.002 120.342 120.400 -0.093 0.000 2.057 228 K HA -0.168 4.152 4.320 0.000 0.000 0.206 228 K C 1.948 178.524 176.600 -0.040 0.000 1.050 228 K CA 1.275 57.532 56.287 -0.049 0.000 0.935 228 K CB -0.062 32.412 32.500 -0.042 0.000 0.715 228 K HN 0.351 nan 8.250 nan 0.000 0.439 229 E N 0.362 120.531 120.200 -0.052 0.000 2.051 229 E HA -0.137 4.213 4.350 0.000 0.000 0.192 229 E C 0.273 176.861 176.600 -0.019 0.000 0.991 229 E CA 0.862 57.242 56.400 -0.034 0.000 0.799 229 E CB 0.168 29.844 29.700 -0.041 0.000 0.748 229 E HN 0.109 nan 8.360 nan 0.000 0.449 230 D N -0.363 120.022 120.400 -0.024 0.000 2.328 230 D HA 0.011 4.651 4.640 0.000 0.000 0.243 230 D C -0.032 176.276 176.300 0.013 0.000 1.324 230 D CA -0.169 53.834 54.000 0.004 0.000 0.966 230 D CB 1.475 42.286 40.800 0.018 0.000 1.324 230 D HN -0.106 nan 8.370 nan 0.000 0.549 231 V N 4.492 124.428 119.914 0.037 0.000 3.186 231 V HA -0.054 4.066 4.120 0.000 0.000 0.270 231 V C 1.583 177.845 176.094 0.280 0.000 1.149 231 V CA 1.526 63.893 62.300 0.111 0.000 1.160 231 V CB -0.318 31.565 31.823 0.099 0.000 0.758 231 V HN 0.388 nan 8.190 nan 0.000 0.516 232 R N 0.344 120.943 120.500 0.165 0.000 2.334 232 R HA 0.151 4.491 4.340 0.000 0.000 0.216 232 R C 0.689 177.084 176.300 0.158 0.000 0.905 232 R CA -0.179 56.013 56.100 0.154 0.000 1.064 232 R CB -0.142 30.204 30.300 0.076 0.000 1.046 232 R HN 0.346 nan 8.270 nan 0.000 0.508 233 N N 1.701 120.491 118.700 0.150 0.000 2.402 233 N HA -0.059 4.681 4.740 0.000 0.000 0.259 233 N C 0.373 175.975 175.510 0.153 0.000 1.167 233 N CA 0.226 53.334 53.050 0.098 0.000 0.949 233 N CB 0.603 39.110 38.487 0.033 0.000 1.212 233 N HN 0.044 nan 8.380 nan 0.000 0.493 234 N N 1.807 120.581 118.700 0.124 0.000 2.223 234 N HA -0.095 4.645 4.740 0.000 0.000 0.185 234 N C 1.120 176.621 175.510 -0.016 0.000 1.016 234 N CA 1.215 54.335 53.050 0.116 0.000 0.863 234 N CB 0.232 38.744 38.487 0.041 0.000 0.983 234 N HN 0.367 nan 8.380 nan 0.000 0.429 235 S N -0.989 114.613 115.700 -0.163 0.000 2.399 235 S HA -0.075 4.395 4.470 0.000 0.000 0.231 235 S C 1.913 176.058 174.600 -0.758 0.000 1.022 235 S CA 0.988 58.874 58.200 -0.524 0.000 0.983 235 S CB -0.169 62.608 63.200 -0.704 0.000 0.803 235 S HN 0.194 nan 8.310 nan 0.000 0.480 236 V N -0.411 119.207 119.914 -0.494 0.000 2.488 236 V HA -0.085 4.035 4.120 0.000 0.000 0.246 236 V C 1.808 177.686 176.094 -0.359 0.000 1.046 236 V CA 1.097 63.102 62.300 -0.492 0.000 1.053 236 V CB -0.768 30.845 31.823 -0.349 0.000 0.679 236 V HN 0.564 nan 8.190 nan 0.000 0.458 237 W N 0.700 121.856 121.300 -0.240 0.000 2.363 237 W HA -0.148 4.512 4.660 0.000 0.000 0.296 237 W C 2.508 178.964 176.519 -0.106 0.000 1.212 237 W CA 1.675 58.887 57.345 -0.221 0.000 1.260 237 W CB -0.465 28.888 29.460 -0.178 0.000 1.131 237 W HN 0.304 nan 8.180 nan 0.000 0.530 238 N N 0.170 118.914 118.700 0.073 0.000 2.106 238 N HA -0.245 4.495 4.740 0.000 0.000 0.188 238 N C 1.745 177.305 175.510 0.083 0.000 1.029 238 N CA 1.712 54.800 53.050 0.064 0.000 0.848 238 N CB -0.383 38.048 38.487 -0.093 0.000 1.007 238 N HN -0.032 nan 8.380 nan 0.000 0.423 239 Q N 0.798 120.517 119.800 -0.136 0.000 2.135 239 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 239 Q C 2.062 178.179 176.000 0.195 0.000 0.981 239 Q CA 1.397 57.196 55.803 -0.007 0.000 0.856 239 Q CB -0.254 28.343 28.738 -0.234 0.000 0.902 239 Q HN 0.347 nan 8.270 nan 0.000 0.425 240 R N -1.073 119.475 120.500 0.080 0.000 2.080 240 R HA -0.202 4.138 4.340 0.000 0.000 0.236 240 R C 2.346 178.835 176.300 0.315 0.000 1.137 240 R CA 1.687 57.844 56.100 0.095 0.000 0.943 240 R CB -0.484 29.746 30.300 -0.117 0.000 0.846 240 R HN 0.495 nan 8.270 nan 0.000 0.431 241 H N -0.490 118.825 119.070 0.408 0.000 2.423 241 H HA -0.166 4.390 4.556 0.000 0.000 0.297 241 H C 1.797 177.370 175.328 0.409 0.000 1.075 241 H CA 1.740 58.113 56.048 0.541 0.000 1.342 241 H CB -0.132 29.928 29.762 0.496 0.000 1.395 241 H HN 0.247 nan 8.280 nan 0.000 0.530 242 F N 0.907 121.060 119.950 0.339 0.000 2.102 242 F HA -0.165 4.362 4.527 0.000 0.000 0.298 242 F C 2.301 178.258 175.800 0.261 0.000 1.105 242 F CA 1.273 59.446 58.000 0.288 0.000 1.239 242 F CB -0.680 38.472 39.000 0.254 0.000 0.991 242 F HN -0.060 nan 8.300 nan 0.000 0.474 243 V N 0.931 120.971 119.914 0.211 0.000 2.270 243 V HA -0.295 3.825 4.120 0.000 0.000 0.245 243 V C 2.468 178.472 176.094 -0.150 0.000 1.043 243 V CA 2.183 64.547 62.300 0.106 0.000 1.014 243 V CB -0.624 31.331 31.823 0.219 0.000 0.645 243 V HN 0.358 nan 8.190 nan 0.000 0.447 244 I N 1.162 121.650 120.570 -0.136 0.000 2.142 244 I HA -0.237 3.933 4.170 0.000 0.000 0.240 244 I C 2.676 178.538 176.117 -0.425 0.000 1.078 244 I CA 1.950 63.045 61.300 -0.342 0.000 1.343 244 I CB -0.598 37.093 38.000 -0.514 0.000 1.046 244 I HN 0.476 nan 8.210 nan 0.000 0.405 245 S N 0.432 115.953 115.700 -0.298 0.000 2.442 245 S HA -0.149 4.321 4.470 0.000 0.000 0.236 245 S C 1.416 175.848 174.600 -0.280 0.000 1.007 245 S CA 1.533 59.615 58.200 -0.197 0.000 0.965 245 S CB -0.674 62.477 63.200 -0.082 0.000 0.773 245 S HN 0.476 nan 8.310 nan 0.000 0.504 246 N N 0.728 119.150 118.700 -0.465 0.000 2.299 246 N HA 0.136 4.876 4.740 0.000 0.000 0.187 246 N C 1.385 176.400 175.510 -0.823 0.000 1.099 246 N CA 0.892 53.521 53.050 -0.702 0.000 0.867 246 N CB 0.533 38.337 38.487 -1.139 0.000 0.974 246 N HN 0.733 nan 8.380 nan 0.000 0.477 247 T N -3.459 110.718 114.554 -0.629 0.000 3.556 247 T HA 0.021 4.371 4.350 0.000 0.000 0.204 247 T C 2.043 176.541 174.700 -0.336 0.000 0.896 247 T CA 0.877 62.670 62.100 -0.511 0.000 1.380 247 T CB -0.955 67.674 68.868 -0.398 0.000 1.584 247 T HN 0.049 nan 8.240 nan 0.000 0.411 248 T N -0.545 113.834 114.554 -0.291 0.000 2.896 248 T HA 0.438 4.788 4.350 0.000 0.000 0.263 248 T C 1.473 176.035 174.700 -0.230 0.000 1.050 248 T CA 0.767 62.727 62.100 -0.232 0.000 1.140 248 T CB -1.219 67.517 68.868 -0.219 0.000 0.877 248 T HN 1.603 nan 8.240 nan 0.000 0.457 249 G N 0.230 108.848 108.800 -0.303 0.000 2.710 249 G HA2 -0.117 3.843 3.960 0.000 0.000 0.668 249 G HA3 -0.117 3.843 3.960 0.000 0.000 0.668 249 G C -0.323 174.398 174.900 -0.300 0.000 1.320 249 G CA -0.254 44.709 45.100 -0.229 0.000 0.860 249 G HN 0.328 nan 8.290 nan 0.000 0.538 250 Y N 0.140 120.387 120.300 -0.087 0.000 2.507 250 Y HA 0.353 4.903 4.550 0.000 0.000 0.254 250 Y C 2.665 178.553 175.900 -0.020 0.000 1.171 250 Y CA 0.900 58.967 58.100 -0.056 0.000 1.238 250 Y CB 0.995 39.421 38.460 -0.057 0.000 1.148 250 Y HN 0.423 nan 8.280 nan 0.000 0.525 251 S N -0.704 115.048 115.700 0.086 0.000 2.461 251 S HA -0.113 4.357 4.470 0.000 0.000 0.228 251 S C 0.628 175.252 174.600 0.040 0.000 1.005 251 S CA 0.380 58.619 58.200 0.066 0.000 0.942 251 S CB -0.157 63.065 63.200 0.037 0.000 0.776 251 S HN 0.380 nan 8.310 nan 0.000 0.514 252 D N 1.607 122.010 120.400 0.003 0.000 2.363 252 D HA 0.039 4.679 4.640 0.000 0.000 0.263 252 D C 0.978 177.287 176.300 0.015 0.000 1.258 252 D CA 0.074 54.069 54.000 -0.010 0.000 0.907 252 D CB 0.450 41.220 40.800 -0.050 0.000 1.107 252 D HN 0.188 nan 8.370 nan 0.000 0.495 253 R N 2.883 123.401 120.500 0.030 0.000 2.117 253 R HA -0.199 4.141 4.340 0.000 0.000 0.243 253 R C 2.045 178.366 176.300 0.034 0.000 1.143 253 R CA 1.670 57.799 56.100 0.048 0.000 0.968 253 R CB -0.111 30.219 30.300 0.050 0.000 0.863 253 R HN 0.501 nan 8.270 nan 0.000 0.444 254 A N 0.583 123.412 122.820 0.014 0.000 1.877 254 A HA -0.112 4.208 4.320 0.000 0.000 0.216 254 A C 2.371 179.955 177.584 0.000 0.000 1.186 254 A CA 1.423 53.464 52.037 0.006 0.000 0.620 254 A CB -0.527 18.469 19.000 -0.006 0.000 0.822 254 A HN 0.117 nan 8.150 nan 0.000 0.443 255 V N -0.218 119.684 119.914 -0.020 0.000 2.295 255 V HA -0.245 3.875 4.120 0.000 0.000 0.246 255 V C 2.498 178.596 176.094 0.007 0.000 1.049 255 V CA 1.995 64.268 62.300 -0.045 0.000 1.024 255 V CB -0.895 30.856 31.823 -0.120 0.000 0.648 255 V HN 0.573 nan 8.190 nan 0.000 0.447 256 L N 0.584 121.835 121.223 0.046 0.000 2.042 256 L HA -0.184 4.156 4.340 0.000 0.000 0.210 256 L C 2.477 179.387 176.870 0.067 0.000 1.076 256 L CA 2.483 57.385 54.840 0.103 0.000 0.749 256 L CB -0.773 41.347 42.059 0.101 0.000 0.893 256 L HN 0.472 nan 8.230 nan 0.000 0.432 257 E N -0.029 120.199 120.200 0.047 0.000 2.038 257 E HA -0.292 4.058 4.350 0.000 0.000 0.195 257 E C 2.445 179.077 176.600 0.053 0.000 1.000 257 E CA 1.868 58.291 56.400 0.038 0.000 0.803 257 E CB -0.387 29.334 29.700 0.035 0.000 0.750 257 E HN 0.438 nan 8.360 nan 0.000 0.448 258 R N -0.048 120.483 120.500 0.051 0.000 2.094 258 R HA -0.183 4.157 4.340 0.000 0.000 0.239 258 R C 2.180 178.556 176.300 0.127 0.000 1.137 258 R CA 1.896 58.032 56.100 0.061 0.000 0.943 258 R CB -0.214 30.098 30.300 0.020 0.000 0.850 258 R HN 0.206 nan 8.270 nan 0.000 0.433 259 E N -0.037 120.257 120.200 0.156 0.000 2.077 259 E HA -0.147 4.203 4.350 0.000 0.000 0.193 259 E C 2.097 178.877 176.600 0.299 0.000 0.989 259 E CA 1.238 57.816 56.400 0.296 0.000 0.800 259 E CB -0.235 29.691 29.700 0.377 0.000 0.746 259 E HN 0.234 nan 8.360 nan 0.000 0.452 260 V N 1.120 121.123 119.914 0.149 0.000 2.358 260 V HA -0.236 3.884 4.120 0.000 0.000 0.246 260 V C 2.502 178.625 176.094 0.049 0.000 1.047 260 V CA 1.657 63.993 62.300 0.059 0.000 1.035 260 V CB -0.461 31.339 31.823 -0.039 0.000 0.658 260 V HN 0.163 nan 8.190 nan 0.000 0.452 261 Q N -0.550 119.291 119.800 0.068 0.000 2.050 261 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 261 Q C 2.084 178.130 176.000 0.077 0.000 0.980 261 Q CA 2.163 57.996 55.803 0.050 0.000 0.840 261 Q CB -0.656 28.117 28.738 0.058 0.000 0.898 261 Q HN 0.740 nan 8.270 nan 0.000 0.424 262 Y N 0.235 120.556 120.300 0.034 0.000 2.128 262 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 262 Y C 2.079 178.020 175.900 0.068 0.000 1.154 262 Y CA 2.293 60.418 58.100 0.043 0.000 1.149 262 Y CB -0.650 37.845 38.460 0.058 0.000 0.976 262 Y HN 0.128 nan 8.280 nan 0.000 0.505 263 T N 1.448 116.036 114.554 0.057 0.000 2.746 263 T HA -0.186 4.164 4.350 0.000 0.000 0.267 263 T C 2.062 176.606 174.700 -0.261 0.000 1.039 263 T CA 1.767 63.837 62.100 -0.049 0.000 1.142 263 T CB -0.597 68.364 68.868 0.154 0.000 0.866 263 T HN 0.334 nan 8.240 nan 0.000 0.444 264 L N 0.842 121.934 121.223 -0.218 0.000 2.083 264 L HA -0.106 4.234 4.340 0.000 0.000 0.209 264 L C 2.873 179.591 176.870 -0.253 0.000 1.083 264 L CA 1.080 55.753 54.840 -0.278 0.000 0.752 264 L CB -0.498 41.449 42.059 -0.185 0.000 0.899 264 L HN 0.197 nan 8.230 nan 0.000 0.433 265 E N -0.318 119.757 120.200 -0.209 0.000 2.072 265 E HA -0.181 4.169 4.350 0.000 0.000 0.191 265 E C 2.256 178.708 176.600 -0.245 0.000 0.985 265 E CA 1.096 57.385 56.400 -0.186 0.000 0.801 265 E CB -0.191 29.426 29.700 -0.139 0.000 0.750 265 E HN 0.418 nan 8.360 nan 0.000 0.452 266 M N 0.246 119.644 119.600 -0.336 0.000 2.175 266 M HA -0.044 4.436 4.480 0.000 0.000 0.264 266 M C 2.472 178.602 176.300 -0.282 0.000 1.063 266 M CA 0.949 56.077 55.300 -0.287 0.000 1.119 266 M CB -0.836 31.610 32.600 -0.256 0.000 1.377 266 M HN 0.069 nan 8.290 nan 0.000 0.415 267 I N 0.238 120.570 120.570 -0.396 0.000 2.226 267 I HA -0.318 3.852 4.170 0.000 0.000 0.245 267 I C 2.310 178.195 176.117 -0.388 0.000 1.100 267 I CA 1.257 62.260 61.300 -0.496 0.000 1.374 267 I CB -0.335 37.164 38.000 -0.835 0.000 1.057 267 I HN 0.340 nan 8.210 nan 0.000 0.413 268 K N 0.737 120.919 120.400 -0.364 0.000 2.057 268 K HA -0.146 4.174 4.320 0.000 0.000 0.207 268 K C 2.075 178.398 176.600 -0.463 0.000 1.049 268 K CA 1.262 57.256 56.287 -0.488 0.000 0.931 268 K CB -0.216 32.178 32.500 -0.176 0.000 0.714 268 K HN 0.300 nan 8.250 nan 0.000 0.440 269 L N 0.523 121.594 121.223 -0.252 0.000 2.056 269 L HA -0.088 4.252 4.340 0.000 0.000 0.207 269 L C 0.825 177.620 176.870 -0.125 0.000 1.078 269 L CA 0.735 55.482 54.840 -0.155 0.000 0.749 269 L CB 0.042 42.035 42.059 -0.109 0.000 0.901 269 L HN -0.065 nan 8.230 nan 0.000 0.433 270 V N -0.808 119.030 119.914 -0.127 0.000 2.384 270 V HA 0.181 4.301 4.120 0.000 0.000 0.257 270 V C -1.780 174.304 176.094 -0.017 0.000 0.969 270 V CA -0.769 61.507 62.300 -0.039 0.000 0.910 270 V CB 0.809 32.624 31.823 -0.012 0.000 1.150 270 V HN -0.014 nan 8.190 nan 0.000 0.481 271 P HA -0.169 nan 4.420 nan 0.000 0.217 271 P C 0.818 178.230 177.300 0.188 0.000 1.148 271 P CA 1.615 64.765 63.100 0.084 0.000 0.834 271 P CB 0.068 31.816 31.700 0.081 0.000 0.783 272 H N -3.276 115.919 119.070 0.209 0.000 2.519 272 H HA 0.160 4.716 4.556 0.000 0.000 0.289 272 H C 0.326 175.672 175.328 0.031 0.000 1.040 272 H CA -0.333 55.871 56.048 0.259 0.000 1.165 272 H CB -0.823 29.088 29.762 0.249 0.000 1.462 272 H HN -0.003 nan 8.280 nan 0.000 0.555 273 N N 1.374 120.105 118.700 0.051 0.000 2.439 273 N HA -0.053 4.687 4.740 0.000 0.000 0.243 273 N C 1.115 176.499 175.510 -0.210 0.000 1.088 273 N CA 0.074 53.080 53.050 -0.073 0.000 0.940 273 N CB 0.615 39.068 38.487 -0.057 0.000 1.180 273 N HN 0.373 nan 8.380 nan 0.000 0.505 274 E N 2.073 122.036 120.200 -0.396 0.000 2.153 274 E HA -0.170 4.180 4.350 0.000 0.000 0.194 274 E C 0.898 177.342 176.600 -0.261 0.000 0.988 274 E CA 0.927 57.044 56.400 -0.472 0.000 0.811 274 E CB 0.228 29.663 29.700 -0.442 0.000 0.746 274 E HN 0.640 nan 8.360 nan 0.000 0.466 275 S N 0.371 115.889 115.700 -0.303 0.000 2.359 275 S HA -0.214 4.256 4.470 0.000 0.000 0.224 275 S C 2.039 176.114 174.600 -0.874 0.000 1.035 275 S CA 1.129 59.039 58.200 -0.484 0.000 1.018 275 S CB -0.313 62.605 63.200 -0.470 0.000 0.876 275 S HN 0.505 nan 8.310 nan 0.000 0.448 276 A N 0.394 122.623 122.820 -0.984 0.000 1.908 276 A HA -0.136 4.184 4.320 0.000 0.000 0.218 276 A C 1.861 179.065 177.584 -0.632 0.000 1.181 276 A CA 1.397 52.739 52.037 -1.158 0.000 0.627 276 A CB -1.047 17.485 19.000 -0.780 0.000 0.818 276 A HN 0.680 nan 8.150 nan 0.000 0.445 277 W N 0.377 121.444 121.300 -0.389 0.000 2.358 277 W HA -0.126 4.534 4.660 0.000 0.000 0.303 277 W C 2.144 178.624 176.519 -0.064 0.000 1.208 277 W CA 1.104 58.340 57.345 -0.181 0.000 1.274 277 W CB -0.261 29.121 29.460 -0.131 0.000 1.138 277 W HN 0.321 nan 8.180 nan 0.000 0.515 278 N N -0.832 117.921 118.700 0.089 0.000 2.244 278 N HA -0.219 4.521 4.740 0.000 0.000 0.183 278 N C 1.350 176.879 175.510 0.032 0.000 1.016 278 N CA 1.337 54.419 53.050 0.054 0.000 0.866 278 N CB -1.014 37.463 38.487 -0.018 0.000 0.980 278 N HN 0.245 nan 8.380 nan 0.000 0.430 279 Y N 1.167 121.351 120.300 -0.194 0.000 2.220 279 Y HA -0.047 4.503 4.550 0.000 0.000 0.291 279 Y C 2.174 178.057 175.900 -0.029 0.000 1.129 279 Y CA 0.725 58.758 58.100 -0.112 0.000 1.161 279 Y CB -0.376 37.980 38.460 -0.174 0.000 0.997 279 Y HN -0.039 nan 8.280 nan 0.000 0.522 280 L N 1.102 122.326 121.223 0.002 0.000 2.017 280 L HA -0.170 4.170 4.340 0.000 0.000 0.208 280 L C 2.408 179.349 176.870 0.118 0.000 1.073 280 L CA 2.163 57.000 54.840 -0.004 0.000 0.745 280 L CB -0.919 41.100 42.059 -0.068 0.000 0.894 280 L HN 0.222 nan 8.230 nan 0.000 0.432 281 K N -0.996 119.574 120.400 0.284 0.000 2.057 281 K HA -0.092 4.228 4.320 0.000 0.000 0.206 281 K C 2.006 178.590 176.600 -0.027 0.000 1.050 281 K CA 1.194 57.585 56.287 0.172 0.000 0.935 281 K CB -0.584 31.971 32.500 0.092 0.000 0.715 281 K HN 0.485 nan 8.250 nan 0.000 0.439 282 G N 2.020 110.769 108.800 -0.084 0.000 2.442 282 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 282 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 282 G C 1.461 176.218 174.900 -0.238 0.000 1.141 282 G CA 1.163 46.163 45.100 -0.167 0.000 0.763 282 G HN 0.545 nan 8.290 nan 0.000 0.554 283 I N -2.502 117.857 120.570 -0.352 0.000 3.428 283 I HA 0.318 4.488 4.170 0.000 0.000 0.286 283 I C 1.865 177.842 176.117 -0.233 0.000 1.287 283 I CA 0.515 61.553 61.300 -0.437 0.000 1.396 283 I CB 0.016 37.604 38.000 -0.687 0.000 1.062 283 I HN 0.074 nan 8.210 nan 0.000 0.471 284 L N -0.087 121.059 121.223 -0.128 0.000 2.537 284 L HA 0.171 4.511 4.340 0.000 0.000 0.224 284 L C 2.424 179.335 176.870 0.068 0.000 1.065 284 L CA 0.258 55.079 54.840 -0.031 0.000 0.860 284 L CB -0.249 41.783 42.059 -0.046 0.000 1.086 284 L HN 0.169 nan 8.230 nan 0.000 0.482 285 Q N 0.463 120.262 119.800 -0.001 0.000 2.181 285 Q HA -0.225 4.115 4.340 0.000 0.000 0.205 285 Q C 1.324 177.336 176.000 0.020 0.000 0.980 285 Q CA 1.533 57.335 55.803 -0.002 0.000 0.862 285 Q CB 0.065 28.777 28.738 -0.043 0.000 0.905 285 Q HN 0.437 nan 8.270 nan 0.000 0.429 286 D N 0.082 120.492 120.400 0.016 0.000 2.137 286 D HA -0.176 4.464 4.640 0.000 0.000 0.193 286 D C 1.860 178.190 176.300 0.051 0.000 0.993 286 D CA 1.154 55.171 54.000 0.028 0.000 0.846 286 D CB -0.097 40.718 40.800 0.026 0.000 0.990 286 D HN 0.082 nan 8.370 nan 0.000 0.448 287 R N -0.008 120.545 120.500 0.089 0.000 2.148 287 R HA 0.152 4.492 4.340 0.000 0.000 0.227 287 R C 0.855 177.183 176.300 0.047 0.000 1.103 287 R CA 0.897 57.041 56.100 0.074 0.000 0.983 287 R CB -0.667 29.699 30.300 0.110 0.000 0.874 287 R HN 0.319 nan 8.270 nan 0.000 0.451 288 G N 0.024 108.880 108.800 0.092 0.000 3.363 288 G HA2 -0.129 3.831 3.960 0.000 0.000 0.685 288 G HA3 -0.129 3.831 3.960 0.000 0.000 0.685 288 G C 0.446 175.418 174.900 0.120 0.000 1.199 288 G CA -0.590 44.548 45.100 0.063 0.000 0.946 288 G HN 0.101 nan 8.290 nan 0.000 0.558 289 L N 1.626 122.924 121.223 0.126 0.000 2.081 289 L HA -0.180 4.160 4.340 0.000 0.000 0.212 289 L C 3.140 180.115 176.870 0.176 0.000 1.080 289 L CA 2.363 57.320 54.840 0.196 0.000 0.754 289 L CB -0.473 41.626 42.059 0.067 0.000 0.893 289 L HN 0.944 nan 8.230 nan 0.000 0.433 290 S N -0.256 115.487 115.700 0.071 0.000 2.537 290 S HA -0.211 4.259 4.470 0.000 0.000 0.240 290 S C 1.943 176.520 174.600 -0.038 0.000 0.981 290 S CA 0.788 59.009 58.200 0.036 0.000 0.948 290 S CB -0.490 62.720 63.200 0.016 0.000 0.759 290 S HN 0.464 nan 8.310 nan 0.000 0.531 291 R N 0.096 120.508 120.500 -0.148 0.000 2.276 291 R HA 0.052 4.392 4.340 0.000 0.000 0.203 291 R C -0.579 175.358 176.300 -0.605 0.000 1.017 291 R CA 0.494 56.345 56.100 -0.415 0.000 1.010 291 R CB -0.003 29.935 30.300 -0.602 0.000 0.900 291 R HN 0.558 nan 8.270 nan 0.000 0.469 292 Y N 0.985 121.312 120.300 0.045 0.000 2.842 292 Y HA 0.331 4.881 4.550 0.000 0.000 0.334 292 Y C -1.589 174.343 175.900 0.053 0.000 1.019 292 Y CA -2.643 55.487 58.100 0.049 0.000 1.258 292 Y CB 1.478 39.974 38.460 0.060 0.000 1.106 292 Y HN 0.037 nan 8.280 nan 0.000 0.545 293 P HA -0.226 nan 4.420 nan 0.000 0.216 293 P C 0.356 177.717 177.300 0.103 0.000 1.153 293 P CA 1.722 64.876 63.100 0.090 0.000 0.858 293 P CB 0.481 32.213 31.700 0.053 0.000 0.789 294 N N -0.508 118.257 118.700 0.108 0.000 2.244 294 N HA -0.119 4.621 4.740 0.000 0.000 0.183 294 N C 1.902 177.463 175.510 0.085 0.000 1.016 294 N CA 0.170 53.271 53.050 0.086 0.000 0.866 294 N CB -0.480 38.053 38.487 0.077 0.000 0.980 294 N HN 0.003 nan 8.380 nan 0.000 0.430 295 L N 1.448 122.740 121.223 0.115 0.000 2.013 295 L HA -0.166 4.174 4.340 0.000 0.000 0.212 295 L C 2.019 178.939 176.870 0.083 0.000 1.073 295 L CA 1.407 56.302 54.840 0.092 0.000 0.753 295 L CB -0.860 41.287 42.059 0.146 0.000 0.890 295 L HN 0.194 nan 8.230 nan 0.000 0.432 296 L N 0.130 121.417 121.223 0.106 0.000 1.990 296 L HA -0.260 4.080 4.340 0.000 0.000 0.213 296 L C 2.305 179.214 176.870 0.064 0.000 1.072 296 L CA 2.028 56.919 54.840 0.085 0.000 0.755 296 L CB -1.215 40.902 42.059 0.097 0.000 0.889 296 L HN 0.443 nan 8.230 nan 0.000 0.432 297 N N -0.348 118.390 118.700 0.064 0.000 2.084 297 N HA -0.219 4.521 4.740 0.000 0.000 0.190 297 N C 1.778 177.309 175.510 0.034 0.000 1.030 297 N CA 1.805 54.885 53.050 0.050 0.000 0.849 297 N CB -0.389 38.126 38.487 0.046 0.000 1.012 297 N HN 0.613 nan 8.380 nan 0.000 0.423 298 Q N 0.358 120.175 119.800 0.028 0.000 2.226 298 Q HA 0.034 4.374 4.340 0.000 0.000 0.204 298 Q C 2.066 178.070 176.000 0.007 0.000 0.975 298 Q CA 0.656 56.466 55.803 0.012 0.000 0.866 298 Q CB 0.020 28.758 28.738 0.000 0.000 0.915 298 Q HN 0.386 nan 8.270 nan 0.000 0.440 299 L N -0.374 120.857 121.223 0.014 0.000 2.209 299 L HA -0.076 4.264 4.340 0.000 0.000 0.207 299 L C 1.819 178.714 176.870 0.041 0.000 1.094 299 L CA 0.089 54.947 54.840 0.030 0.000 0.790 299 L CB -0.038 42.039 42.059 0.031 0.000 0.932 299 L HN 0.233 nan 8.230 nan 0.000 0.447 300 L N -0.088 121.156 121.223 0.034 0.000 2.456 300 L HA -0.165 4.175 4.340 0.000 0.000 0.224 300 L C 1.812 178.694 176.870 0.019 0.000 1.148 300 L CA 1.539 56.398 54.840 0.032 0.000 0.825 300 L CB -0.717 41.369 42.059 0.045 0.000 0.937 300 L HN 0.215 nan 8.230 nan 0.000 0.450 301 D N -1.176 119.231 120.400 0.013 0.000 2.213 301 D HA -0.018 4.622 4.640 0.000 0.000 0.205 301 D C 2.056 178.342 176.300 -0.024 0.000 0.961 301 D CA 0.676 54.674 54.000 -0.004 0.000 0.853 301 D CB 0.157 40.953 40.800 -0.006 0.000 0.967 301 D HN 0.294 nan 8.370 nan 0.000 0.496 302 L N 1.079 122.298 121.223 -0.008 0.000 2.622 302 L HA -0.040 4.300 4.340 0.000 0.000 0.233 302 L C 2.161 179.022 176.870 -0.016 0.000 1.156 302 L CA 0.163 54.985 54.840 -0.030 0.000 0.866 302 L CB -0.174 41.935 42.059 0.083 0.000 0.980 302 L HN -0.100 nan 8.230 nan 0.000 0.448 303 Q N 0.548 120.345 119.800 -0.006 0.000 2.173 303 Q HA -0.198 4.142 4.340 0.000 0.000 0.208 303 Q C -0.305 175.685 176.000 -0.017 0.000 0.989 303 Q CA 2.034 57.833 55.803 -0.007 0.000 0.872 303 Q CB -0.979 27.757 28.738 -0.004 0.000 0.909 303 Q HN 0.500 nan 8.270 nan 0.000 0.420 304 P HA 0.060 nan 4.420 nan 0.000 0.215 304 P C 1.462 178.732 177.300 -0.049 0.000 1.134 304 P CA 0.819 63.899 63.100 -0.034 0.000 0.894 304 P CB -0.050 31.629 31.700 -0.036 0.000 0.805 305 S N -0.386 115.238 115.700 -0.127 0.000 2.380 305 S HA -0.128 4.342 4.470 0.000 0.000 0.213 305 S C 0.811 175.329 174.600 -0.137 0.000 1.037 305 S CA 1.110 59.165 58.200 -0.242 0.000 1.034 305 S CB -1.144 61.720 63.200 -0.560 0.000 1.022 305 S HN 0.161 nan 8.310 nan 0.000 0.418 306 H N 1.352 120.453 119.070 0.052 0.000 2.565 306 H HA 0.403 4.959 4.556 0.000 0.000 0.231 306 H C -0.317 175.045 175.328 0.057 0.000 1.692 306 H CA -0.151 55.940 56.048 0.072 0.000 1.269 306 H CB -0.721 29.090 29.762 0.082 0.000 1.615 306 H HN 0.305 nan 8.280 nan 0.000 0.554 307 S N 0.514 116.276 115.700 0.105 0.000 3.315 307 S HA 0.292 4.762 4.470 0.000 0.000 0.195 307 S C 0.646 175.223 174.600 -0.039 0.000 1.394 307 S CA -0.801 57.413 58.200 0.024 0.000 0.983 307 S CB 0.147 63.350 63.200 0.006 0.000 1.370 307 S HN 0.449 nan 8.310 nan 0.000 0.491 308 S N 1.701 117.315 115.700 -0.144 0.000 2.693 308 S HA 0.543 5.013 4.470 0.000 0.000 0.276 308 S C -1.722 172.668 174.600 -0.350 0.000 1.192 308 S CA -1.484 56.541 58.200 -0.291 0.000 0.994 308 S CB 0.729 63.576 63.200 -0.588 0.000 1.012 308 S HN 0.344 nan 8.310 nan 0.000 0.550 309 P HA -0.048 nan 4.420 nan 0.000 0.230 309 P C 0.532 177.461 177.300 -0.619 0.000 1.158 309 P CA 1.018 63.820 63.100 -0.498 0.000 0.769 309 P CB -0.261 31.156 31.700 -0.472 0.000 0.807 310 Y N -0.413 119.592 120.300 -0.492 0.000 2.337 310 Y HA -0.002 4.548 4.550 0.000 0.000 0.293 310 Y C 2.673 177.931 175.900 -1.071 0.000 1.123 310 Y CA 0.303 57.928 58.100 -0.793 0.000 1.201 310 Y CB -0.897 36.798 38.460 -1.275 0.000 1.011 310 Y HN -0.137 nan 8.280 nan 0.000 0.545 311 L N -0.386 120.289 121.223 -0.915 0.000 2.072 311 L HA -0.171 4.169 4.340 0.000 0.000 0.205 311 L C 1.980 178.680 176.870 -0.283 0.000 1.079 311 L CA 1.017 55.458 54.840 -0.665 0.000 0.752 311 L CB -0.282 41.627 42.059 -0.250 0.000 0.906 311 L HN 0.128 nan 8.230 nan 0.000 0.436 312 I N 0.757 121.160 120.570 -0.279 0.000 2.127 312 I HA -0.286 3.884 4.170 0.000 0.000 0.241 312 I C 2.900 178.886 176.117 -0.219 0.000 1.075 312 I CA 1.644 62.805 61.300 -0.231 0.000 1.334 312 I CB -1.976 35.850 38.000 -0.289 0.000 1.040 312 I HN 0.350 nan 8.210 nan 0.000 0.405 313 A N 0.366 123.051 122.820 -0.226 0.000 1.908 313 A HA -0.271 4.049 4.320 0.000 0.000 0.218 313 A C 2.363 179.990 177.584 0.071 0.000 1.181 313 A CA 1.618 53.634 52.037 -0.035 0.000 0.627 313 A CB -1.212 17.908 19.000 0.201 0.000 0.818 313 A HN 0.397 nan 8.150 nan 0.000 0.445 314 F N 0.234 120.114 119.950 -0.116 0.000 2.171 314 F HA -0.106 4.421 4.527 0.000 0.000 0.300 314 F C 1.965 177.711 175.800 -0.090 0.000 1.090 314 F CA 1.387 59.363 58.000 -0.039 0.000 1.293 314 F CB -0.064 38.943 39.000 0.012 0.000 1.013 314 F HN 0.140 nan 8.300 nan 0.000 0.486 315 L N -0.905 120.351 121.223 0.055 0.000 2.017 315 L HA -0.232 4.108 4.340 0.000 0.000 0.208 315 L C 2.310 178.920 176.870 -0.434 0.000 1.073 315 L CA 0.974 55.678 54.840 -0.226 0.000 0.745 315 L CB -0.880 41.038 42.059 -0.235 0.000 0.894 315 L HN -0.029 nan 8.230 nan 0.000 0.432 316 V N -0.264 119.555 119.914 -0.158 0.000 2.407 316 V HA -0.282 3.838 4.120 0.000 0.000 0.248 316 V C 2.095 178.209 176.094 0.033 0.000 1.055 316 V CA 1.784 64.098 62.300 0.022 0.000 1.049 316 V CB -0.585 31.304 31.823 0.110 0.000 0.662 316 V HN 0.452 nan 8.190 nan 0.000 0.455 317 D N 0.098 120.479 120.400 -0.032 0.000 2.117 317 D HA -0.109 4.531 4.640 0.000 0.000 0.197 317 D C 2.113 178.348 176.300 -0.109 0.000 0.987 317 D CA 1.323 55.271 54.000 -0.086 0.000 0.829 317 D CB -0.097 40.541 40.800 -0.270 0.000 0.961 317 D HN 0.402 nan 8.370 nan 0.000 0.460 318 I N 0.107 120.580 120.570 -0.160 0.000 2.226 318 I HA -0.275 3.895 4.170 0.000 0.000 0.245 318 I C 2.295 178.424 176.117 0.020 0.000 1.100 318 I CA 0.993 62.243 61.300 -0.083 0.000 1.374 318 I CB -0.322 37.626 38.000 -0.087 0.000 1.057 318 I HN 0.057 nan 8.210 nan 0.000 0.413 319 Y N 1.105 121.419 120.300 0.024 0.000 2.145 319 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 319 Y C 2.663 178.551 175.900 -0.019 0.000 1.145 319 Y CA 0.778 58.878 58.100 0.001 0.000 1.148 319 Y CB -0.281 38.182 38.460 0.004 0.000 0.981 319 Y HN 0.167 nan 8.280 nan 0.000 0.507 320 E N 0.182 120.481 120.200 0.164 0.000 2.086 320 E HA -0.305 4.045 4.350 0.000 0.000 0.200 320 E C 1.541 178.175 176.600 0.056 0.000 1.012 320 E CA 1.867 58.328 56.400 0.103 0.000 0.812 320 E CB -0.241 29.513 29.700 0.090 0.000 0.743 320 E HN 0.416 nan 8.360 nan 0.000 0.453 321 D N -0.368 120.057 120.400 0.043 0.000 2.224 321 D HA -0.063 4.577 4.640 0.000 0.000 0.205 321 D C 1.885 178.189 176.300 0.008 0.000 0.965 321 D CA 0.758 54.773 54.000 0.024 0.000 0.852 321 D CB 0.140 40.953 40.800 0.021 0.000 0.947 321 D HN 0.085 nan 8.370 nan 0.000 0.494 322 M N -0.556 119.059 119.600 0.026 0.000 2.132 322 M HA -0.124 4.356 4.480 0.000 0.000 0.263 322 M C 1.559 177.814 176.300 -0.074 0.000 1.065 322 M CA 0.729 56.034 55.300 0.009 0.000 1.122 322 M CB -0.050 32.594 32.600 0.073 0.000 1.365 322 M HN 0.113 nan 8.290 nan 0.000 0.411 323 L N 0.379 121.505 121.223 -0.163 0.000 2.083 323 L HA -0.152 4.188 4.340 0.000 0.000 0.209 323 L C 2.114 178.765 176.870 -0.366 0.000 1.083 323 L CA 1.813 56.397 54.840 -0.426 0.000 0.752 323 L CB -1.206 40.327 42.059 -0.878 0.000 0.899 323 L HN 0.341 nan 8.230 nan 0.000 0.433 324 E N -0.500 119.606 120.200 -0.157 0.000 2.338 324 E HA -0.127 4.223 4.350 0.000 0.000 0.197 324 E C 0.245 176.843 176.600 -0.003 0.000 1.007 324 E CA 0.572 56.976 56.400 0.007 0.000 0.849 324 E CB -0.061 29.674 29.700 0.057 0.000 0.774 324 E HN 0.533 nan 8.360 nan 0.000 0.506 325 N N 1.321 120.002 118.700 -0.031 0.000 2.806 325 N HA 0.060 4.800 4.740 0.000 0.000 0.315 325 N C -1.396 174.097 175.510 -0.029 0.000 1.738 325 N CA -0.221 52.816 53.050 -0.021 0.000 0.993 325 N CB 0.862 39.338 38.487 -0.018 0.000 1.324 325 N HN -0.126 nan 8.380 nan 0.000 0.493 326 Q N -0.445 119.335 119.800 -0.033 0.000 2.394 326 Q HA -0.219 4.121 4.340 0.000 0.000 0.369 326 Q C -0.008 175.971 176.000 -0.034 0.000 1.312 326 Q CA 0.341 56.125 55.803 -0.032 0.000 1.155 326 Q CB -2.205 26.523 28.738 -0.016 0.000 1.311 326 Q HN 0.678 nan 8.270 nan 0.000 0.315 327 C N -1.645 117.626 119.300 -0.049 0.000 2.403 327 C HA 0.692 5.152 4.460 0.000 0.000 0.361 327 C C 0.422 175.391 174.990 -0.034 0.000 1.274 327 C CA -1.166 57.831 59.018 -0.035 0.000 2.433 327 C CB 1.154 28.874 27.740 -0.033 0.000 2.323 327 C HN 0.555 nan 8.230 nan 0.000 0.614 328 D N 1.386 121.772 120.400 -0.023 0.000 2.341 328 D HA 0.265 4.905 4.640 0.000 0.000 0.245 328 D C 0.152 176.432 176.300 -0.032 0.000 1.106 328 D CA 0.725 54.712 54.000 -0.022 0.000 0.905 328 D CB 0.178 40.970 40.800 -0.013 0.000 1.202 328 D HN 0.756 nan 8.370 nan 0.000 0.426 329 N N 0.700 119.380 118.700 -0.035 0.000 2.780 329 N HA -0.191 4.549 4.740 0.000 0.000 0.248 329 N C 0.581 176.052 175.510 -0.064 0.000 1.102 329 N CA 0.462 53.485 53.050 -0.045 0.000 0.697 329 N CB -1.024 37.435 38.487 -0.046 0.000 1.028 329 N HN 0.426 nan 8.380 nan 0.000 0.554 330 K N 0.305 120.669 120.400 -0.061 0.000 2.089 330 K HA -0.219 4.101 4.320 0.000 0.000 0.210 330 K C 1.368 177.925 176.600 -0.072 0.000 1.048 330 K CA 1.474 57.715 56.287 -0.077 0.000 0.926 330 K CB -0.013 32.450 32.500 -0.061 0.000 0.714 330 K HN 0.361 nan 8.250 nan 0.000 0.448 331 E N 0.759 120.927 120.200 -0.054 0.000 2.077 331 E HA -0.213 4.137 4.350 0.000 0.000 0.193 331 E C 1.736 178.293 176.600 -0.071 0.000 0.989 331 E CA 1.432 57.802 56.400 -0.049 0.000 0.800 331 E CB -0.238 29.440 29.700 -0.037 0.000 0.746 331 E HN 0.413 nan 8.360 nan 0.000 0.452 332 D N 0.395 120.745 120.400 -0.083 0.000 2.091 332 D HA -0.104 4.536 4.640 0.000 0.000 0.199 332 D C 1.962 178.155 176.300 -0.178 0.000 0.980 332 D CA 0.633 54.570 54.000 -0.106 0.000 0.831 332 D CB 0.019 40.767 40.800 -0.087 0.000 0.987 332 D HN -0.055 nan 8.370 nan 0.000 0.460 333 I N 0.701 121.144 120.570 -0.212 0.000 2.194 333 I HA -0.193 3.977 4.170 0.000 0.000 0.246 333 I C 2.411 178.305 176.117 -0.373 0.000 1.093 333 I CA 0.731 61.804 61.300 -0.379 0.000 1.355 333 I CB -1.165 36.673 38.000 -0.271 0.000 1.046 333 I HN 0.261 nan 8.210 nan 0.000 0.413 334 L N 1.617 122.721 121.223 -0.199 0.000 2.012 334 L HA -0.203 4.137 4.340 0.000 0.000 0.210 334 L C 2.196 178.997 176.870 -0.116 0.000 1.073 334 L CA 1.913 56.681 54.840 -0.119 0.000 0.748 334 L CB -1.014 41.016 42.059 -0.049 0.000 0.891 334 L HN 0.239 nan 8.230 nan 0.000 0.431 335 N N -0.113 118.516 118.700 -0.119 0.000 2.166 335 N HA -0.190 4.550 4.740 0.000 0.000 0.186 335 N C 1.743 177.187 175.510 -0.110 0.000 1.019 335 N CA 1.471 54.465 53.050 -0.093 0.000 0.856 335 N CB -0.164 38.276 38.487 -0.079 0.000 0.993 335 N HN 0.493 nan 8.380 nan 0.000 0.426 336 K N 1.121 121.407 120.400 -0.190 0.000 2.002 336 K HA -0.021 4.300 4.320 0.000 0.000 0.209 336 K C 2.241 178.789 176.600 -0.087 0.000 1.048 336 K CA 1.281 57.460 56.287 -0.181 0.000 0.930 336 K CB -0.236 32.038 32.500 -0.377 0.000 0.714 336 K HN 0.087 nan 8.250 nan 0.000 0.438 337 A N 1.841 124.574 122.820 -0.144 0.000 1.873 337 A HA -0.207 4.113 4.320 0.000 0.000 0.218 337 A C 2.202 179.812 177.584 0.044 0.000 1.193 337 A CA 1.644 53.743 52.037 0.103 0.000 0.629 337 A CB -0.983 18.077 19.000 0.101 0.000 0.826 337 A HN 0.209 nan 8.150 nan 0.000 0.447 338 L N -0.940 120.280 121.223 -0.005 0.000 2.127 338 L HA -0.223 4.117 4.340 0.000 0.000 0.211 338 L C 2.652 179.510 176.870 -0.020 0.000 1.089 338 L CA 1.772 56.607 54.840 -0.008 0.000 0.757 338 L CB -0.533 41.514 42.059 -0.020 0.000 0.899 338 L HN 0.639 nan 8.230 nan 0.000 0.434 339 E N 0.745 120.928 120.200 -0.028 0.000 2.051 339 E HA -0.216 4.134 4.350 0.000 0.000 0.192 339 E C 2.359 178.928 176.600 -0.052 0.000 0.991 339 E CA 1.098 57.476 56.400 -0.035 0.000 0.799 339 E CB -0.012 29.668 29.700 -0.033 0.000 0.748 339 E HN 0.460 nan 8.360 nan 0.000 0.449 340 L N 0.311 121.504 121.223 -0.049 0.000 2.083 340 L HA -0.212 4.128 4.340 0.000 0.000 0.209 340 L C 2.799 179.539 176.870 -0.217 0.000 1.083 340 L CA 0.778 55.546 54.840 -0.120 0.000 0.752 340 L CB -0.468 41.540 42.059 -0.085 0.000 0.899 340 L HN 0.380 nan 8.230 nan 0.000 0.433 341 C N -0.135 119.084 119.300 -0.136 0.000 2.413 341 C HA -0.168 4.292 4.460 0.000 0.000 0.277 341 C C 2.779 177.722 174.990 -0.079 0.000 1.265 341 C CA 0.984 59.941 59.018 -0.102 0.000 1.752 341 C CB -0.571 27.206 27.740 0.062 0.000 1.998 341 C HN 0.496 nan 8.230 nan 0.000 0.489 342 E N 0.669 120.833 120.200 -0.061 0.000 2.122 342 E HA 0.022 4.372 4.350 0.000 0.000 0.190 342 E C 1.909 178.466 176.600 -0.072 0.000 0.977 342 E CA 0.744 57.121 56.400 -0.038 0.000 0.820 342 E CB -0.274 29.411 29.700 -0.024 0.000 0.770 342 E HN 0.566 nan 8.360 nan 0.000 0.462 343 I N 0.196 120.700 120.570 -0.110 0.000 2.226 343 I HA -0.286 3.884 4.170 0.000 0.000 0.245 343 I C 2.086 178.102 176.117 -0.169 0.000 1.100 343 I CA 0.911 62.139 61.300 -0.121 0.000 1.374 343 I CB -0.204 37.719 38.000 -0.129 0.000 1.057 343 I HN 0.163 nan 8.210 nan 0.000 0.413 344 L N 0.325 121.371 121.223 -0.295 0.000 2.027 344 L HA -0.176 4.164 4.340 0.000 0.000 0.206 344 L C 2.841 179.603 176.870 -0.180 0.000 1.074 344 L CA 1.382 55.965 54.840 -0.427 0.000 0.745 344 L CB -0.678 40.708 42.059 -1.121 0.000 0.898 344 L HN 0.218 nan 8.230 nan 0.000 0.433 345 A N -0.056 122.726 122.820 -0.062 0.000 1.933 345 A HA -0.191 4.129 4.320 0.000 0.000 0.218 345 A C 2.279 179.896 177.584 0.054 0.000 1.175 345 A CA 1.655 53.757 52.037 0.109 0.000 0.628 345 A CB -0.229 18.857 19.000 0.143 0.000 0.814 345 A HN 0.344 nan 8.150 nan 0.000 0.444 346 K N -1.615 118.788 120.400 0.005 0.000 2.284 346 K HA 0.076 4.396 4.320 0.000 0.000 0.198 346 K C 1.879 178.473 176.600 -0.011 0.000 1.048 346 K CA 1.081 57.369 56.287 0.002 0.000 0.987 346 K CB 0.302 32.798 32.500 -0.007 0.000 0.800 346 K HN 0.678 nan 8.250 nan 0.000 0.486 347 E N 0.151 120.330 120.200 -0.034 0.000 2.756 347 E HA 0.011 4.361 4.350 0.000 0.000 0.192 347 E C 1.292 177.862 176.600 -0.049 0.000 1.022 347 E CA -0.087 56.290 56.400 -0.039 0.000 1.224 347 E CB 0.493 30.165 29.700 -0.047 0.000 1.252 347 E HN -0.146 nan 8.360 nan 0.000 0.494 348 K N 0.601 120.949 120.400 -0.087 0.000 2.217 348 K HA -0.032 4.289 4.320 0.000 0.000 0.202 348 K C 0.171 176.714 176.600 -0.095 0.000 1.051 348 K CA 0.967 57.190 56.287 -0.108 0.000 0.952 348 K CB 0.079 32.478 32.500 -0.169 0.000 0.736 348 K HN 0.099 nan 8.250 nan 0.000 0.453 349 D N -0.040 120.325 120.400 -0.058 0.000 3.256 349 D HA 0.008 4.648 4.640 0.000 0.000 0.332 349 D C 0.694 177.075 176.300 0.135 0.000 1.327 349 D CA 0.069 54.092 54.000 0.037 0.000 0.735 349 D CB 0.208 41.059 40.800 0.084 0.000 1.280 349 D HN 0.049 nan 8.370 nan 0.000 0.572 350 T N -1.651 112.950 114.554 0.079 0.000 2.881 350 T HA -0.189 4.161 4.350 0.000 0.000 0.270 350 T C 1.962 176.722 174.700 0.100 0.000 1.068 350 T CA 0.564 62.720 62.100 0.093 0.000 1.131 350 T CB -0.205 68.693 68.868 0.050 0.000 0.871 350 T HN 0.236 nan 8.240 nan 0.000 0.479 351 I N 1.148 121.768 120.570 0.083 0.000 2.423 351 I HA 0.035 4.205 4.170 0.000 0.000 0.254 351 I C 2.102 178.265 176.117 0.076 0.000 1.151 351 I CA 1.081 62.419 61.300 0.063 0.000 1.421 351 I CB -0.311 37.717 38.000 0.046 0.000 1.079 351 I HN 0.151 nan 8.210 nan 0.000 0.431 352 R N -0.025 120.556 120.500 0.135 0.000 2.552 352 R HA 0.091 4.431 4.340 0.000 0.000 0.314 352 R C 1.810 178.254 176.300 0.240 0.000 1.041 352 R CA -0.026 56.155 56.100 0.136 0.000 1.076 352 R CB 0.146 30.514 30.300 0.113 0.000 1.290 352 R HN 0.428 nan 8.270 nan 0.000 0.563 353 K N 0.306 120.839 120.400 0.222 0.000 2.044 353 K HA -0.175 4.145 4.320 0.000 0.000 0.210 353 K C 0.977 177.685 176.600 0.180 0.000 1.049 353 K CA 1.220 57.644 56.287 0.227 0.000 0.927 353 K CB -0.016 32.566 32.500 0.137 0.000 0.713 353 K HN -0.004 nan 8.250 nan 0.000 0.443 354 E N 0.401 120.672 120.200 0.117 0.000 2.160 354 E HA -0.209 4.141 4.350 0.000 0.000 0.195 354 E C 1.927 178.583 176.600 0.095 0.000 0.991 354 E CA 1.220 57.673 56.400 0.088 0.000 0.810 354 E CB -0.384 29.347 29.700 0.053 0.000 0.742 354 E HN 0.528 nan 8.360 nan 0.000 0.466 355 Y N -0.402 119.853 120.300 -0.075 0.000 2.153 355 Y HA -0.180 4.370 4.550 0.000 0.000 0.289 355 Y C 2.009 177.823 175.900 -0.144 0.000 1.127 355 Y CA 1.509 59.495 58.100 -0.191 0.000 1.131 355 Y CB -0.652 37.531 38.460 -0.462 0.000 0.995 355 Y HN -0.014 nan 8.280 nan 0.000 0.505 356 W N 0.605 121.928 121.300 0.038 0.000 2.425 356 W HA -0.083 4.577 4.660 0.000 0.000 0.277 356 W C 2.441 178.906 176.519 -0.091 0.000 1.231 356 W CA 0.987 58.290 57.345 -0.070 0.000 1.248 356 W CB -0.146 29.336 29.460 0.037 0.000 1.117 356 W HN -0.093 nan 8.180 nan 0.000 0.568 357 R N -0.842 119.752 120.500 0.157 0.000 2.090 357 R HA -0.180 4.160 4.340 0.000 0.000 0.228 357 R C 2.080 178.390 176.300 0.017 0.000 1.110 357 R CA 1.586 57.737 56.100 0.085 0.000 0.973 357 R CB -0.984 29.366 30.300 0.084 0.000 0.869 357 R HN 0.248 nan 8.270 nan 0.000 0.440 358 Y N 1.716 121.948 120.300 -0.113 0.000 2.128 358 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 358 Y C 1.956 177.745 175.900 -0.185 0.000 1.154 358 Y CA 1.320 59.326 58.100 -0.156 0.000 1.149 358 Y CB -0.138 38.195 38.460 -0.211 0.000 0.976 358 Y HN -0.107 nan 8.280 nan 0.000 0.505 359 I N 0.357 120.663 120.570 -0.441 0.000 2.179 359 I HA -0.222 3.948 4.170 0.000 0.000 0.242 359 I C 2.677 178.654 176.117 -0.233 0.000 1.088 359 I CA 1.648 62.694 61.300 -0.423 0.000 1.357 359 I CB -1.970 35.886 38.000 -0.240 0.000 1.051 359 I HN 0.425 nan 8.210 nan 0.000 0.409 360 G N 0.389 109.132 108.800 -0.095 0.000 2.421 360 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 360 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 360 G C 1.904 176.743 174.900 -0.102 0.000 1.171 360 G CA 0.628 45.698 45.100 -0.051 0.000 0.775 360 G HN 0.286 nan 8.290 nan 0.000 0.543 361 R N 0.151 120.573 120.500 -0.131 0.000 2.152 361 R HA -0.027 4.313 4.340 0.000 0.000 0.232 361 R C 2.632 178.810 176.300 -0.203 0.000 1.117 361 R CA 1.474 57.496 56.100 -0.131 0.000 0.981 361 R CB -0.218 30.026 30.300 -0.092 0.000 0.870 361 R HN 0.399 nan 8.270 nan 0.000 0.451 362 S N -0.262 115.228 115.700 -0.350 0.000 2.425 362 S HA -0.023 4.447 4.470 0.000 0.000 0.225 362 S C 1.695 176.139 174.600 -0.261 0.000 1.024 362 S CA 0.324 58.281 58.200 -0.405 0.000 0.951 362 S CB 0.011 62.749 63.200 -0.770 0.000 0.796 362 S HN 0.246 nan 8.310 nan 0.000 0.498 363 L N 1.860 122.972 121.223 -0.185 0.000 2.141 363 L HA 0.091 4.431 4.340 0.000 0.000 0.209 363 L C 2.503 179.328 176.870 -0.073 0.000 1.094 363 L CA 1.612 56.412 54.840 -0.067 0.000 0.763 363 L CB -0.835 41.234 42.059 0.017 0.000 0.908 363 L HN 0.389 nan 8.230 nan 0.000 0.437 364 Q N -1.343 118.404 119.800 -0.089 0.000 1.994 364 Q HA -0.172 4.168 4.340 0.000 0.000 0.198 364 Q C 2.338 178.277 176.000 -0.101 0.000 0.976 364 Q CA 1.878 57.639 55.803 -0.069 0.000 0.828 364 Q CB -0.260 28.442 28.738 -0.059 0.000 0.894 364 Q HN 0.625 nan 8.270 nan 0.000 0.432 365 S N 0.551 116.177 115.700 -0.124 0.000 2.420 365 S HA -0.190 4.280 4.470 0.000 0.000 0.237 365 S C 1.742 176.240 174.600 -0.171 0.000 1.023 365 S CA 1.305 59.432 58.200 -0.122 0.000 0.991 365 S CB -0.093 63.040 63.200 -0.112 0.000 0.792 365 S HN 0.200 nan 8.310 nan 0.000 0.488 366 K N -0.207 120.019 120.400 -0.290 0.000 2.128 366 K HA 0.085 4.405 4.320 0.000 0.000 0.202 366 K C 0.848 177.111 176.600 -0.561 0.000 1.050 366 K CA 0.999 56.984 56.287 -0.502 0.000 0.966 366 K CB 0.000 32.015 32.500 -0.809 0.000 0.759 366 K HN 0.554 nan 8.250 nan 0.000 0.454 367 H N -0.453 118.595 119.070 -0.037 0.000 2.510 367 H HA 0.278 4.834 4.556 0.000 0.000 0.266 367 H C 0.129 175.437 175.328 -0.034 0.000 1.146 367 H CA -0.347 55.681 56.048 -0.032 0.000 0.993 367 H CB 0.370 30.113 29.762 -0.031 0.000 1.727 367 H HN -0.053 nan 8.280 nan 0.000 0.590 368 S N 0.000 115.711 115.700 0.018 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.203 58.200 0.005 0.000 1.107 368 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517