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 1n4s_1_E DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.807 175.800 0.011 0.000 0.967 55 F CA 0.000 58.004 58.000 0.007 0.000 1.383 55 F CB 0.000 39.003 39.000 0.005 0.000 1.145 56 L N 2.304 123.673 121.223 0.244 0.000 2.363 56 L HA 0.428 4.768 4.340 0.000 0.000 0.286 56 L C 0.493 177.475 176.870 0.186 0.000 1.106 56 L CA 0.046 54.961 54.840 0.125 0.000 0.859 56 L CB -0.070 41.986 42.059 -0.005 0.000 1.223 56 L HN 0.294 nan 8.230 nan 0.000 0.446 57 S N 3.711 119.504 115.700 0.156 0.000 2.558 57 S HA 0.001 4.471 4.470 0.000 0.000 0.291 57 S C 1.507 176.190 174.600 0.139 0.000 1.306 57 S CA -0.173 58.100 58.200 0.122 0.000 1.056 57 S CB 0.326 63.569 63.200 0.072 0.000 0.836 57 S HN 0.732 nan 8.310 nan 0.000 0.504 58 L N 2.609 123.818 121.223 -0.024 0.000 2.353 58 L HA -0.066 4.274 4.340 0.000 0.000 0.220 58 L C 1.271 177.919 176.870 -0.370 0.000 1.133 58 L CA 1.445 56.061 54.840 -0.373 0.000 0.798 58 L CB -0.329 41.554 42.059 -0.292 0.000 0.922 58 L HN 0.809 nan 8.230 nan 0.000 0.445 59 D N -3.171 117.149 120.400 -0.132 0.000 2.440 59 D HA 0.012 4.652 4.640 0.000 0.000 0.216 59 D C 0.685 176.979 176.300 -0.011 0.000 1.150 59 D CA -0.194 53.757 54.000 -0.082 0.000 0.832 59 D CB 0.146 40.915 40.800 -0.050 0.000 0.992 59 D HN -0.093 nan 8.370 nan 0.000 0.502 60 S N 0.650 116.373 115.700 0.039 0.000 2.564 60 S HA 0.210 4.680 4.470 0.000 0.000 0.278 60 S C -1.351 173.293 174.600 0.074 0.000 1.333 60 S CA -1.085 57.154 58.200 0.066 0.000 1.048 60 S CB 1.146 64.404 63.200 0.096 0.000 0.900 60 S HN -0.146 nan 8.310 nan 0.000 0.505 61 P HA -0.057 nan 4.420 nan 0.000 0.218 61 P C 0.987 178.316 177.300 0.048 0.000 1.148 61 P CA 1.241 64.365 63.100 0.040 0.000 0.822 61 P CB -0.138 31.575 31.700 0.023 0.000 0.784 62 T N -5.862 108.719 114.554 0.044 0.000 3.163 62 T HA 0.060 4.411 4.350 0.000 0.000 0.252 62 T C 0.340 175.053 174.700 0.021 0.000 1.056 62 T CA -0.554 61.558 62.100 0.019 0.000 0.947 62 T CB -1.195 67.665 68.868 -0.013 0.000 1.016 62 T HN -0.022 nan 8.240 nan 0.000 0.554 63 Y N 2.058 122.331 120.300 -0.046 0.000 2.702 63 Y HA 0.358 4.908 4.550 0.000 0.000 0.336 63 Y C -0.485 175.367 175.900 -0.079 0.000 1.235 63 Y CA -0.180 57.880 58.100 -0.065 0.000 1.492 63 Y CB 0.448 38.880 38.460 -0.048 0.000 1.308 63 Y HN 0.044 nan 8.280 nan 0.000 0.589 64 V N 7.492 126.928 119.914 -0.797 0.000 2.638 64 V HA 0.250 4.370 4.120 0.000 0.000 0.306 64 V C -0.283 175.353 176.094 -0.764 0.000 1.052 64 V CA -1.312 60.667 62.300 -0.534 0.000 0.885 64 V CB 1.666 33.266 31.823 -0.372 0.000 0.999 64 V HN 0.708 nan 8.190 nan 0.000 0.424 65 L N 3.214 124.251 121.223 -0.309 0.000 2.499 65 L HA 0.089 4.429 4.340 0.000 0.000 0.281 65 L C 1.146 177.806 176.870 -0.351 0.000 1.234 65 L CA 0.265 55.006 54.840 -0.166 0.000 0.839 65 L CB 0.087 42.157 42.059 0.018 0.000 1.104 65 L HN 0.688 nan 8.230 nan 0.000 0.500 66 Y N 1.045 121.066 120.300 -0.464 0.000 2.274 66 Y HA -0.213 4.337 4.550 0.000 0.000 0.290 66 Y C 2.433 177.905 175.900 -0.713 0.000 1.145 66 Y CA 1.388 58.989 58.100 -0.831 0.000 1.203 66 Y CB -0.210 37.386 38.460 -1.440 0.000 0.984 66 Y HN 0.554 nan 8.280 nan 0.000 0.533 67 R N -0.304 120.061 120.500 -0.224 0.000 2.316 67 R HA -0.059 4.281 4.340 0.000 0.000 0.202 67 R C 0.103 176.417 176.300 0.023 0.000 1.029 67 R CA 1.592 57.724 56.100 0.053 0.000 1.018 67 R CB -0.147 30.276 30.300 0.205 0.000 0.888 67 R HN 0.172 nan 8.270 nan 0.000 0.471 68 D N 0.489 120.849 120.400 -0.067 0.000 2.431 68 D HA 0.106 4.746 4.640 0.000 0.000 0.213 68 D C -0.275 175.978 176.300 -0.079 0.000 1.130 68 D CA -0.032 53.936 54.000 -0.053 0.000 0.834 68 D CB 0.477 41.239 40.800 -0.064 0.000 0.985 68 D HN 0.187 nan 8.370 nan 0.000 0.504 69 R N 0.511 120.955 120.500 -0.094 0.000 2.312 69 R HA 0.542 4.882 4.340 0.000 0.000 0.311 69 R C 0.996 177.325 176.300 0.049 0.000 1.004 69 R CA -0.300 55.768 56.100 -0.053 0.000 0.902 69 R CB 1.630 31.894 30.300 -0.060 0.000 1.073 69 R HN -0.124 nan 8.270 nan 0.000 0.457 70 A N 3.321 126.148 122.820 0.012 0.000 1.877 70 A HA -0.206 4.114 4.320 0.000 0.000 0.216 70 A C 1.462 179.052 177.584 0.011 0.000 1.186 70 A CA 1.441 53.486 52.037 0.013 0.000 0.620 70 A CB -0.251 18.738 19.000 -0.018 0.000 0.822 70 A HN 0.806 nan 8.150 nan 0.000 0.443 71 E N -1.460 118.725 120.200 -0.025 0.000 2.396 71 E HA -0.200 4.150 4.350 0.000 0.000 0.200 71 E C 0.697 177.116 176.600 -0.301 0.000 1.023 71 E CA 1.092 57.392 56.400 -0.167 0.000 0.857 71 E CB -0.355 29.206 29.700 -0.232 0.000 0.775 71 E HN 0.906 nan 8.360 nan 0.000 0.525 72 W N -0.629 120.675 121.300 0.006 0.000 2.862 72 W HA 0.549 5.209 4.660 0.000 0.000 0.376 72 W C 1.671 178.268 176.519 0.129 0.000 1.028 72 W CA -0.097 57.296 57.345 0.081 0.000 1.757 72 W CB 0.227 29.705 29.460 0.029 0.000 1.128 72 W HN 0.064 nan 8.180 nan 0.000 0.566 73 A N 1.098 124.047 122.820 0.215 0.000 2.019 73 A HA -0.249 4.071 4.320 0.000 0.000 0.219 73 A C 1.868 179.542 177.584 0.151 0.000 1.164 73 A CA 2.279 54.418 52.037 0.170 0.000 0.644 73 A CB -0.559 18.495 19.000 0.091 0.000 0.805 73 A HN 0.340 nan 8.150 nan 0.000 0.449 74 D N -0.366 120.104 120.400 0.116 0.000 2.224 74 D HA -0.049 4.591 4.640 0.000 0.000 0.205 74 D C 0.654 177.022 176.300 0.113 0.000 0.965 74 D CA 0.358 54.407 54.000 0.082 0.000 0.852 74 D CB -0.381 40.438 40.800 0.031 0.000 0.947 74 D HN 0.292 nan 8.370 nan 0.000 0.494 75 I N 1.833 122.528 120.570 0.208 0.000 2.395 75 I HA 0.125 4.295 4.170 0.000 0.000 0.289 75 I C -0.277 175.912 176.117 0.120 0.000 1.023 75 I CA -0.480 60.946 61.300 0.209 0.000 1.350 75 I CB 0.987 39.239 38.000 0.421 0.000 1.409 75 I HN -0.198 nan 8.210 nan 0.000 0.507 76 D N 8.381 128.783 120.400 0.004 0.000 2.396 76 D HA 0.279 4.919 4.640 0.000 0.000 0.225 76 D C -1.996 174.176 176.300 -0.214 0.000 1.121 76 D CA -1.164 52.795 54.000 -0.068 0.000 0.853 76 D CB 0.836 41.613 40.800 -0.039 0.000 1.043 76 D HN 0.273 nan 8.370 nan 0.000 0.500 77 P HA -0.033 nan 4.420 nan 0.000 0.266 77 P C -0.509 176.624 177.300 -0.279 0.000 1.193 77 P CA -0.223 62.519 63.100 -0.597 0.000 0.770 77 P CB 0.874 32.132 31.700 -0.738 0.000 0.836 78 V N 4.823 124.596 119.914 -0.235 0.000 2.357 78 V HA 0.304 4.424 4.120 0.000 0.000 0.284 78 V C -1.768 174.278 176.094 -0.080 0.000 1.018 78 V CA -1.843 60.380 62.300 -0.128 0.000 0.841 78 V CB 1.346 33.100 31.823 -0.115 0.000 0.991 78 V HN 0.605 nan 8.190 nan 0.000 0.437 79 P HA 0.243 nan 4.420 nan 0.000 0.279 79 P C -1.069 176.234 177.300 0.005 0.000 1.252 79 P CA -0.565 62.529 63.100 -0.009 0.000 0.811 79 P CB 1.291 32.991 31.700 -0.001 0.000 1.035 80 Q N 2.159 121.975 119.800 0.026 0.000 2.259 80 Q HA 0.301 4.641 4.340 0.000 0.000 0.249 80 Q C -1.060 174.959 176.000 0.032 0.000 0.914 80 Q CA -0.475 55.347 55.803 0.032 0.000 0.904 80 Q CB 0.320 29.087 28.738 0.049 0.000 1.213 80 Q HN 0.420 nan 8.270 nan 0.000 0.428 81 N N 1.924 120.639 118.700 0.024 0.000 2.558 81 N HA 0.200 4.940 4.740 0.000 0.000 0.285 81 N C -1.418 174.103 175.510 0.018 0.000 1.112 81 N CA -0.675 52.387 53.050 0.020 0.000 0.857 81 N CB 1.520 40.015 38.487 0.013 0.000 1.376 81 N HN 0.464 nan 8.380 nan 0.000 0.526 82 D N 1.615 122.026 120.400 0.019 0.000 2.325 82 D HA 0.156 4.796 4.640 0.000 0.000 0.234 82 D C 0.945 177.250 176.300 0.009 0.000 1.122 82 D CA 0.615 54.623 54.000 0.014 0.000 0.850 82 D CB -0.140 40.666 40.800 0.011 0.000 0.921 82 D HN 0.855 nan 8.370 nan 0.000 0.513 83 G N 2.560 111.365 108.800 0.009 0.000 2.796 83 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 83 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 83 G C -1.241 173.662 174.900 0.004 0.000 1.381 83 G CA -0.304 44.799 45.100 0.006 0.000 0.867 83 G HN 0.026 nan 8.290 nan 0.000 0.552 84 P HA -0.035 nan 4.420 nan 0.000 0.216 84 P C 0.802 178.102 177.300 -0.001 0.000 1.157 84 P CA 1.917 65.017 63.100 0.001 0.000 0.880 84 P CB -0.069 31.632 31.700 0.001 0.000 0.791 85 S N 1.511 117.211 115.700 -0.001 0.000 2.406 85 S HA 0.341 4.811 4.470 0.000 0.000 0.224 85 S C -2.229 172.368 174.600 -0.005 0.000 1.426 85 S CA -0.958 57.239 58.200 -0.004 0.000 1.179 85 S CB 0.937 64.135 63.200 -0.004 0.000 1.042 85 S HN 0.195 nan 8.310 nan 0.000 0.479 86 P HA 0.338 nan 4.420 nan 0.000 0.271 86 P C -0.813 176.479 177.300 -0.014 0.000 1.218 86 P CA -0.334 62.761 63.100 -0.009 0.000 0.780 86 P CB 0.832 32.526 31.700 -0.010 0.000 0.901 87 V N 2.145 122.051 119.914 -0.013 0.000 2.628 87 V HA 0.127 4.247 4.120 0.000 0.000 0.306 87 V C 0.523 176.604 176.094 -0.023 0.000 1.045 87 V CA -0.879 61.411 62.300 -0.016 0.000 0.905 87 V CB 1.676 33.493 31.823 -0.010 0.000 0.997 87 V HN 0.475 nan 8.190 nan 0.000 0.436 88 V N 2.298 122.194 119.914 -0.030 0.000 5.691 88 V HA -0.226 3.894 4.120 0.000 0.000 0.288 88 V C 0.491 176.550 176.094 -0.057 0.000 0.615 88 V CA 1.277 63.553 62.300 -0.040 0.000 0.619 88 V CB -1.717 30.089 31.823 -0.029 0.000 0.296 88 V HN 1.100 nan 8.190 nan 0.000 0.834 89 Q N 1.067 120.826 119.800 -0.068 0.000 2.286 89 Q HA 0.602 4.942 4.340 0.000 0.000 0.257 89 Q C -0.239 175.661 176.000 -0.167 0.000 0.941 89 Q CA -0.573 55.174 55.803 -0.094 0.000 0.912 89 Q CB 1.028 29.723 28.738 -0.071 0.000 1.192 89 Q HN 0.753 nan 8.270 nan 0.000 0.410 90 I N 5.359 125.768 120.570 -0.268 0.000 2.359 90 I HA 0.232 4.402 4.170 0.000 0.000 0.294 90 I C -0.072 175.636 176.117 -0.681 0.000 0.987 90 I CA -1.187 59.826 61.300 -0.478 0.000 1.225 90 I CB 1.113 38.739 38.000 -0.623 0.000 1.366 90 I HN 0.619 nan 8.210 nan 0.000 0.466 91 I N 4.308 124.561 120.570 -0.528 0.000 2.441 91 I HA 0.338 4.508 4.170 0.000 0.000 0.287 91 I C -1.045 174.742 176.117 -0.549 0.000 1.049 91 I CA 0.086 61.140 61.300 -0.409 0.000 1.381 91 I CB -0.006 37.871 38.000 -0.205 0.000 1.409 91 I HN 0.291 nan 8.210 nan 0.000 0.523 92 Y N 3.494 123.708 120.300 -0.144 0.000 2.409 92 Y HA 0.569 5.119 4.550 0.000 0.000 0.339 92 Y C 0.924 176.802 175.900 -0.036 0.000 1.033 92 Y CA -0.872 57.124 58.100 -0.174 0.000 1.094 92 Y CB 1.976 40.342 38.460 -0.157 0.000 1.210 92 Y HN 0.827 nan 8.280 nan 0.000 0.456 93 S N 0.808 116.628 115.700 0.199 0.000 2.600 93 S HA 0.081 4.551 4.470 0.000 0.000 0.265 93 S C 0.898 175.618 174.600 0.200 0.000 1.325 93 S CA -0.694 57.604 58.200 0.163 0.000 1.002 93 S CB 1.025 64.317 63.200 0.154 0.000 0.921 93 S HN 0.771 nan 8.310 nan 0.000 0.554 94 E N 1.022 121.310 120.200 0.147 0.000 2.070 94 E HA -0.208 4.142 4.350 0.000 0.000 0.197 94 E C 1.904 178.607 176.600 0.171 0.000 1.004 94 E CA 1.388 57.875 56.400 0.144 0.000 0.805 94 E CB -0.303 29.464 29.700 0.112 0.000 0.744 94 E HN 0.768 nan 8.360 nan 0.000 0.451 95 K N -0.023 120.473 120.400 0.161 0.000 2.032 95 K HA -0.170 4.150 4.320 0.000 0.000 0.209 95 K C 2.184 178.878 176.600 0.158 0.000 1.048 95 K CA 1.190 57.564 56.287 0.145 0.000 0.927 95 K CB -0.294 32.230 32.500 0.040 0.000 0.712 95 K HN 0.023 nan 8.250 nan 0.000 0.441 96 F N 1.416 121.402 119.950 0.059 0.000 2.075 96 F HA -0.193 4.334 4.527 0.000 0.000 0.297 96 F C 2.674 178.488 175.800 0.025 0.000 1.113 96 F CA 1.615 59.645 58.000 0.049 0.000 1.218 96 F CB -0.077 38.967 39.000 0.073 0.000 0.984 96 F HN -0.015 nan 8.300 nan 0.000 0.472 97 R N 0.223 120.934 120.500 0.351 0.000 2.120 97 R HA -0.212 4.128 4.340 0.000 0.000 0.234 97 R C 1.904 178.300 176.300 0.160 0.000 1.123 97 R CA 2.021 58.249 56.100 0.215 0.000 0.975 97 R CB -0.600 29.817 30.300 0.195 0.000 0.866 97 R HN 0.421 nan 8.270 nan 0.000 0.446 98 D N -0.672 119.823 120.400 0.159 0.000 2.097 98 D HA -0.132 4.508 4.640 0.000 0.000 0.197 98 D C 1.813 178.154 176.300 0.068 0.000 0.984 98 D CA 1.342 55.441 54.000 0.165 0.000 0.826 98 D CB 0.141 41.052 40.800 0.185 0.000 0.973 98 D HN 0.049 nan 8.370 nan 0.000 0.460 99 V N -0.198 119.675 119.914 -0.069 0.000 2.287 99 V HA -0.254 3.866 4.120 0.000 0.000 0.248 99 V C 1.954 177.785 176.094 -0.438 0.000 1.053 99 V CA 1.657 63.717 62.300 -0.400 0.000 1.027 99 V CB -0.766 30.785 31.823 -0.454 0.000 0.646 99 V HN 0.334 nan 8.190 nan 0.000 0.447 100 Y N 0.054 120.223 120.300 -0.218 0.000 2.439 100 Y HA -0.110 4.440 4.550 0.000 0.000 0.292 100 Y C 2.405 178.279 175.900 -0.045 0.000 1.130 100 Y CA 1.201 59.226 58.100 -0.125 0.000 1.254 100 Y CB -0.192 38.172 38.460 -0.161 0.000 1.000 100 Y HN 0.310 nan 8.280 nan 0.000 0.554 101 D N -1.302 119.130 120.400 0.054 0.000 2.178 101 D HA -0.171 4.469 4.640 0.000 0.000 0.202 101 D C 1.435 177.612 176.300 -0.205 0.000 0.974 101 D CA 1.362 55.339 54.000 -0.039 0.000 0.841 101 D CB -0.171 40.612 40.800 -0.028 0.000 0.953 101 D HN 0.372 nan 8.370 nan 0.000 0.478 102 Y N -0.714 119.449 120.300 -0.229 0.000 2.448 102 Y HA -0.005 4.545 4.550 0.000 0.000 0.289 102 Y C 1.942 177.669 175.900 -0.288 0.000 1.114 102 Y CA 0.066 57.976 58.100 -0.317 0.000 1.235 102 Y CB -0.264 37.798 38.460 -0.663 0.000 1.045 102 Y HN -0.105 nan 8.280 nan 0.000 0.554 103 F N 1.058 120.812 119.950 -0.326 0.000 2.134 103 F HA -0.164 4.363 4.527 0.000 0.000 0.299 103 F C 2.165 177.824 175.800 -0.235 0.000 1.097 103 F CA 1.495 59.296 58.000 -0.332 0.000 1.264 103 F CB -0.269 38.433 39.000 -0.497 0.000 1.001 103 F HN -0.179 nan 8.300 nan 0.000 0.479 104 R N 0.206 120.585 120.500 -0.202 0.000 2.091 104 R HA -0.143 4.197 4.340 0.000 0.000 0.238 104 R C 2.479 178.600 176.300 -0.298 0.000 1.136 104 R CA 1.270 57.221 56.100 -0.249 0.000 0.959 104 R CB -0.919 29.331 30.300 -0.083 0.000 0.856 104 R HN 0.403 nan 8.270 nan 0.000 0.437 105 A N 0.708 123.381 122.820 -0.245 0.000 1.858 105 A HA -0.126 4.194 4.320 0.000 0.000 0.216 105 A C 2.377 179.858 177.584 -0.171 0.000 1.190 105 A CA 1.479 53.404 52.037 -0.187 0.000 0.617 105 A CB -0.656 18.235 19.000 -0.182 0.000 0.827 105 A HN 0.121 nan 8.150 nan 0.000 0.443 106 V N 0.039 119.845 119.914 -0.181 0.000 2.343 106 V HA -0.246 3.874 4.120 0.000 0.000 0.247 106 V C 2.549 178.404 176.094 -0.398 0.000 1.051 106 V CA 1.849 64.060 62.300 -0.148 0.000 1.036 106 V CB -0.647 31.168 31.823 -0.015 0.000 0.654 106 V HN 0.556 nan 8.190 nan 0.000 0.451 107 L N -0.516 120.253 121.223 -0.757 0.000 1.994 107 L HA -0.246 4.094 4.340 0.000 0.000 0.208 107 L C 2.683 179.305 176.870 -0.413 0.000 1.071 107 L CA 2.090 56.406 54.840 -0.873 0.000 0.745 107 L CB -0.559 40.918 42.059 -0.970 0.000 0.892 107 L HN 0.412 nan 8.230 nan 0.000 0.431 108 Q N 0.166 119.786 119.800 -0.300 0.000 2.197 108 Q HA -0.229 4.111 4.340 0.000 0.000 0.207 108 Q C 1.726 177.663 176.000 -0.104 0.000 0.984 108 Q CA 1.569 57.275 55.803 -0.162 0.000 0.869 108 Q CB 0.141 28.800 28.738 -0.132 0.000 0.906 108 Q HN 0.459 nan 8.270 nan 0.000 0.426 109 R N -0.118 120.321 120.500 -0.101 0.000 2.362 109 R HA 0.039 4.379 4.340 0.000 0.000 0.227 109 R C -0.114 176.185 176.300 -0.002 0.000 0.905 109 R CA 0.400 56.478 56.100 -0.038 0.000 1.067 109 R CB 0.349 30.638 30.300 -0.019 0.000 1.078 109 R HN 0.148 nan 8.270 nan 0.000 0.516 110 D N 2.964 123.353 120.400 -0.017 0.000 2.701 110 D HA -0.205 4.436 4.640 0.000 0.000 0.235 110 D C -0.454 175.951 176.300 0.175 0.000 1.155 110 D CA 0.819 54.884 54.000 0.108 0.000 0.649 110 D CB -0.815 40.046 40.800 0.102 0.000 1.050 110 D HN 0.437 nan 8.370 nan 0.000 0.425 111 E N 0.710 121.017 120.200 0.178 0.000 2.220 111 E HA 0.004 4.354 4.350 0.000 0.000 0.272 111 E C 0.168 176.899 176.600 0.218 0.000 1.099 111 E CA -0.381 56.117 56.400 0.164 0.000 0.907 111 E CB 0.407 30.186 29.700 0.132 0.000 1.022 111 E HN 0.065 nan 8.360 nan 0.000 0.428 112 R N 3.351 123.912 120.500 0.102 0.000 4.496 112 R HA 0.110 4.450 4.340 0.000 0.000 0.211 112 R C -0.211 176.089 176.300 0.001 0.000 1.738 112 R CA -0.124 55.986 56.100 0.017 0.000 1.528 112 R CB -0.568 29.718 30.300 -0.023 0.000 1.414 112 R HN 0.424 nan 8.270 nan 0.000 0.812 113 S N -1.332 114.394 115.700 0.044 0.000 2.718 113 S HA 0.335 4.805 4.470 0.000 0.000 0.300 113 S C 0.901 175.532 174.600 0.053 0.000 1.117 113 S CA -0.860 57.354 58.200 0.022 0.000 1.002 113 S CB 2.362 65.565 63.200 0.005 0.000 1.092 113 S HN 0.143 nan 8.310 nan 0.000 0.542 114 E N 1.005 121.223 120.200 0.030 0.000 2.152 114 E HA -0.122 4.228 4.350 0.000 0.000 0.192 114 E C 2.231 178.931 176.600 0.166 0.000 0.983 114 E CA 0.998 57.445 56.400 0.078 0.000 0.818 114 E CB -0.198 29.519 29.700 0.029 0.000 0.758 114 E HN 0.816 nan 8.360 nan 0.000 0.467 115 R N 0.216 120.777 120.500 0.102 0.000 2.115 115 R HA 0.073 4.413 4.340 0.000 0.000 0.230 115 R C 2.185 178.734 176.300 0.415 0.000 1.111 115 R CA 1.280 57.487 56.100 0.178 0.000 0.976 115 R CB -0.414 29.767 30.300 -0.198 0.000 0.870 115 R HN -0.001 nan 8.270 nan 0.000 0.445 116 A N 1.114 124.145 122.820 0.351 0.000 1.930 116 A HA -0.107 4.213 4.320 0.000 0.000 0.217 116 A C 1.965 179.755 177.584 0.344 0.000 1.175 116 A CA 0.924 53.229 52.037 0.448 0.000 0.627 116 A CB -0.661 18.595 19.000 0.426 0.000 0.815 116 A HN 0.452 nan 8.150 nan 0.000 0.443 117 F N 0.975 120.984 119.950 0.098 0.000 2.134 117 F HA -0.146 4.381 4.527 0.000 0.000 0.299 117 F C 2.082 177.883 175.800 0.002 0.000 1.097 117 F CA 2.088 60.088 58.000 -0.001 0.000 1.264 117 F CB -0.169 38.796 39.000 -0.059 0.000 1.001 117 F HN 0.127 nan 8.300 nan 0.000 0.479 118 K N -0.270 120.143 120.400 0.022 0.000 2.148 118 K HA -0.141 4.179 4.320 0.000 0.000 0.204 118 K C 1.943 178.522 176.600 -0.034 0.000 1.050 118 K CA 1.251 57.493 56.287 -0.075 0.000 0.942 118 K CB -0.503 32.068 32.500 0.118 0.000 0.724 118 K HN 0.276 nan 8.250 nan 0.000 0.446 119 L N 1.632 122.916 121.223 0.102 0.000 2.083 119 L HA -0.158 4.182 4.340 0.000 0.000 0.209 119 L C 2.312 179.078 176.870 -0.174 0.000 1.083 119 L CA 2.070 56.905 54.840 -0.008 0.000 0.752 119 L CB -0.949 41.112 42.059 0.003 0.000 0.899 119 L HN 0.275 nan 8.230 nan 0.000 0.433 120 T N -3.176 111.283 114.554 -0.157 0.000 2.915 120 T HA -0.231 4.119 4.350 0.000 0.000 0.269 120 T C 2.102 176.538 174.700 -0.440 0.000 1.071 120 T CA 1.184 63.109 62.100 -0.292 0.000 1.132 120 T CB -0.564 68.175 68.868 -0.214 0.000 0.878 120 T HN 0.420 nan 8.240 nan 0.000 0.479 121 R N 1.073 121.315 120.500 -0.429 0.000 2.081 121 R HA -0.125 4.215 4.340 0.000 0.000 0.235 121 R C 1.688 177.837 176.300 -0.252 0.000 1.131 121 R CA 1.910 57.787 56.100 -0.371 0.000 0.960 121 R CB -0.383 29.693 30.300 -0.374 0.000 0.856 121 R HN 0.383 nan 8.270 nan 0.000 0.436 122 D N 0.120 120.380 120.400 -0.234 0.000 2.123 122 D HA -0.065 4.575 4.640 0.000 0.000 0.200 122 D C 1.722 177.805 176.300 -0.361 0.000 0.976 122 D CA 1.403 55.277 54.000 -0.210 0.000 0.831 122 D CB -0.259 40.474 40.800 -0.111 0.000 0.974 122 D HN 0.318 nan 8.370 nan 0.000 0.469 123 A N 0.665 123.161 122.820 -0.540 0.000 1.940 123 A HA -0.141 4.179 4.320 0.000 0.000 0.219 123 A C 2.331 179.639 177.584 -0.460 0.000 1.176 123 A CA 0.920 52.493 52.037 -0.772 0.000 0.631 123 A CB -0.696 17.596 19.000 -1.180 0.000 0.814 123 A HN 0.209 nan 8.150 nan 0.000 0.446 124 I N -0.999 119.302 120.570 -0.448 0.000 2.353 124 I HA -0.200 3.970 4.170 0.000 0.000 0.248 124 I C 2.521 178.538 176.117 -0.167 0.000 1.119 124 I CA 1.509 62.588 61.300 -0.369 0.000 1.417 124 I CB -0.245 37.426 38.000 -0.549 0.000 1.078 124 I HN 0.499 nan 8.210 nan 0.000 0.421 125 E N 1.156 121.263 120.200 -0.155 0.000 2.106 125 E HA -0.188 4.162 4.350 0.000 0.000 0.192 125 E C 2.330 178.890 176.600 -0.067 0.000 0.984 125 E CA 0.919 57.270 56.400 -0.082 0.000 0.806 125 E CB 0.113 29.766 29.700 -0.078 0.000 0.750 125 E HN 0.463 nan 8.360 nan 0.000 0.458 126 L N 0.006 121.144 121.223 -0.141 0.000 2.156 126 L HA -0.039 4.301 4.340 0.000 0.000 0.208 126 L C 0.801 177.727 176.870 0.093 0.000 1.095 126 L CA 0.508 55.272 54.840 -0.127 0.000 0.770 126 L CB 0.067 41.752 42.059 -0.624 0.000 0.914 126 L HN 0.088 nan 8.230 nan 0.000 0.439 127 N N -0.871 117.861 118.700 0.053 0.000 2.932 127 N HA 0.205 4.945 4.740 0.000 0.000 0.242 127 N C 0.022 175.592 175.510 0.099 0.000 1.351 127 N CA 0.159 53.286 53.050 0.128 0.000 0.785 127 N CB 1.178 39.768 38.487 0.171 0.000 1.501 127 N HN 0.008 nan 8.380 nan 0.000 0.584 128 A N 1.918 124.826 122.820 0.147 0.000 2.239 128 A HA 0.271 4.591 4.320 0.000 0.000 0.209 128 A C 1.603 179.440 177.584 0.421 0.000 1.171 128 A CA 1.210 53.428 52.037 0.301 0.000 0.768 128 A CB -0.182 18.983 19.000 0.275 0.000 0.790 128 A HN 0.653 nan 8.150 nan 0.000 0.478 129 A N -0.345 122.635 122.820 0.268 0.000 2.275 129 A HA 0.120 4.440 4.320 0.000 0.000 0.212 129 A C 0.893 178.643 177.584 0.276 0.000 1.201 129 A CA -0.187 52.010 52.037 0.267 0.000 0.843 129 A CB -0.305 18.813 19.000 0.197 0.000 0.873 129 A HN 0.386 nan 8.150 nan 0.000 0.492 130 N N 0.977 119.809 118.700 0.219 0.000 2.448 130 N HA 0.090 4.830 4.740 0.000 0.000 0.250 130 N C 0.770 176.398 175.510 0.197 0.000 1.136 130 N CA -0.274 52.819 53.050 0.073 0.000 0.953 130 N CB 0.202 38.665 38.487 -0.040 0.000 1.251 130 N HN 0.508 nan 8.380 nan 0.000 0.502 131 Y N 2.068 122.552 120.300 0.307 0.000 2.256 131 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 131 Y C 1.842 177.973 175.900 0.386 0.000 1.155 131 Y CA 1.000 59.319 58.100 0.364 0.000 1.203 131 Y CB -0.962 37.630 38.460 0.220 0.000 0.980 131 Y HN 0.223 nan 8.280 nan 0.000 0.530 132 T N 0.610 115.134 114.554 -0.050 0.000 2.746 132 T HA -0.155 4.196 4.350 0.000 0.000 0.267 132 T C 2.046 176.970 174.700 0.373 0.000 1.039 132 T CA 1.734 63.962 62.100 0.213 0.000 1.142 132 T CB -0.668 68.240 68.868 0.066 0.000 0.866 132 T HN 0.297 nan 8.240 nan 0.000 0.444 133 V N -0.190 119.831 119.914 0.180 0.000 2.343 133 V HA -0.175 3.945 4.120 0.000 0.000 0.247 133 V C 2.075 178.224 176.094 0.090 0.000 1.051 133 V CA 1.445 63.763 62.300 0.029 0.000 1.036 133 V CB -0.730 30.797 31.823 -0.494 0.000 0.654 133 V HN 0.608 nan 8.190 nan 0.000 0.451 134 W N -0.582 120.823 121.300 0.175 0.000 2.388 134 W HA -0.150 4.510 4.660 0.000 0.000 0.294 134 W C 2.641 179.345 176.519 0.308 0.000 1.212 134 W CA 1.561 59.002 57.345 0.161 0.000 1.271 134 W CB -0.505 29.041 29.460 0.144 0.000 1.126 134 W HN 0.379 nan 8.180 nan 0.000 0.535 135 H N -0.939 118.446 119.070 0.524 0.000 2.321 135 H HA -0.242 4.314 4.556 0.000 0.000 0.300 135 H C 1.955 177.548 175.328 0.441 0.000 1.087 135 H CA 2.042 58.367 56.048 0.461 0.000 1.319 135 H CB -0.965 29.052 29.762 0.424 0.000 1.379 135 H HN 0.084 nan 8.280 nan 0.000 0.501 136 F N 1.443 121.455 119.950 0.103 0.000 2.161 136 F HA -0.118 4.409 4.527 0.000 0.000 0.300 136 F C 2.796 178.660 175.800 0.106 0.000 1.089 136 F CA 1.826 59.844 58.000 0.030 0.000 1.282 136 F CB -0.447 38.655 39.000 0.170 0.000 1.010 136 F HN 0.128 nan 8.300 nan 0.000 0.485 137 R N 0.151 120.750 120.500 0.164 0.000 2.096 137 R HA -0.145 4.195 4.340 0.000 0.000 0.235 137 R C 2.434 178.871 176.300 0.229 0.000 1.127 137 R CA 1.424 57.600 56.100 0.127 0.000 0.968 137 R CB -0.195 30.150 30.300 0.075 0.000 0.861 137 R HN 0.254 nan 8.270 nan 0.000 0.440 138 R N -0.328 120.355 120.500 0.305 0.000 2.092 138 R HA -0.057 4.283 4.340 0.000 0.000 0.231 138 R C 2.271 178.731 176.300 0.267 0.000 1.119 138 R CA 1.271 57.618 56.100 0.412 0.000 0.970 138 R CB -0.169 30.396 30.300 0.442 0.000 0.864 138 R HN 0.099 nan 8.270 nan 0.000 0.440 139 V N 1.677 121.603 119.914 0.020 0.000 2.287 139 V HA -0.253 3.867 4.120 0.000 0.000 0.248 139 V C 2.310 178.323 176.094 -0.135 0.000 1.053 139 V CA 1.717 63.968 62.300 -0.082 0.000 1.027 139 V CB -0.390 31.311 31.823 -0.202 0.000 0.646 139 V HN 0.294 nan 8.190 nan 0.000 0.447 140 L N -0.907 120.174 121.223 -0.236 0.000 2.083 140 L HA -0.172 4.168 4.340 0.000 0.000 0.209 140 L C 2.414 179.182 176.870 -0.170 0.000 1.083 140 L CA 1.345 56.051 54.840 -0.222 0.000 0.752 140 L CB -0.568 41.383 42.059 -0.179 0.000 0.899 140 L HN 0.299 nan 8.230 nan 0.000 0.433 141 L N -0.068 121.138 121.223 -0.030 0.000 2.079 141 L HA -0.290 4.050 4.340 0.000 0.000 0.210 141 L C 3.353 180.150 176.870 -0.122 0.000 1.081 141 L CA 1.734 56.549 54.840 -0.042 0.000 0.752 141 L CB -0.795 41.427 42.059 0.271 0.000 0.896 141 L HN 0.316 nan 8.230 nan 0.000 0.433 142 R N -0.447 119.977 120.500 -0.127 0.000 2.055 142 R HA -0.067 4.274 4.340 0.000 0.000 0.226 142 R C 2.257 178.448 176.300 -0.182 0.000 1.135 142 R CA 1.504 57.467 56.100 -0.230 0.000 0.959 142 R CB -1.538 28.616 30.300 -0.243 0.000 0.854 142 R HN 0.282 nan 8.270 nan 0.000 0.431 143 S N 1.251 116.862 115.700 -0.150 0.000 2.365 143 S HA -0.077 4.393 4.470 0.000 0.000 0.225 143 S C 1.873 176.386 174.600 -0.146 0.000 1.039 143 S CA 1.699 59.820 58.200 -0.131 0.000 1.033 143 S CB -0.255 62.873 63.200 -0.118 0.000 0.887 143 S HN 0.467 nan 8.310 nan 0.000 0.447 144 L N 0.941 122.049 121.223 -0.191 0.000 2.591 144 L HA 0.184 4.524 4.340 0.000 0.000 0.228 144 L C 0.167 176.914 176.870 -0.205 0.000 1.133 144 L CA 0.023 54.739 54.840 -0.208 0.000 0.880 144 L CB -0.591 41.292 42.059 -0.294 0.000 1.033 144 L HN 0.264 nan 8.230 nan 0.000 0.450 145 Q N 1.259 120.944 119.800 -0.191 0.000 2.431 145 Q HA -0.172 4.168 4.340 0.000 0.000 0.344 145 Q C -0.331 175.568 176.000 -0.170 0.000 1.384 145 Q CA 0.591 56.293 55.803 -0.169 0.000 0.984 145 Q CB -0.853 27.804 28.738 -0.134 0.000 1.204 145 Q HN 0.370 nan 8.270 nan 0.000 0.392 146 K N 1.032 121.306 120.400 -0.211 0.000 2.219 146 K HA 0.106 4.426 4.320 0.000 0.000 0.258 146 K C 0.134 176.673 176.600 -0.101 0.000 1.008 146 K CA -0.497 55.662 56.287 -0.213 0.000 0.928 146 K CB 0.448 32.733 32.500 -0.358 0.000 0.983 146 K HN 0.152 nan 8.250 nan 0.000 0.484 147 D N 2.165 122.522 120.400 -0.072 0.000 2.363 147 D HA -0.015 4.625 4.640 0.000 0.000 0.263 147 D C 0.947 177.260 176.300 0.022 0.000 1.258 147 D CA 0.149 54.135 54.000 -0.023 0.000 0.907 147 D CB 0.329 41.117 40.800 -0.019 0.000 1.107 147 D HN 0.352 nan 8.370 nan 0.000 0.495 148 L N 2.877 124.128 121.223 0.046 0.000 2.291 148 L HA -0.132 4.208 4.340 0.000 0.000 0.214 148 L C 2.053 178.966 176.870 0.071 0.000 1.120 148 L CA 0.555 55.454 54.840 0.098 0.000 0.799 148 L CB -0.197 41.949 42.059 0.146 0.000 0.925 148 L HN 0.437 nan 8.230 nan 0.000 0.446 149 Q N 0.401 120.226 119.800 0.042 0.000 2.224 149 Q HA -0.218 4.122 4.340 0.000 0.000 0.203 149 Q C 1.956 177.974 176.000 0.030 0.000 0.970 149 Q CA 1.352 57.170 55.803 0.025 0.000 0.865 149 Q CB 0.098 28.844 28.738 0.012 0.000 0.922 149 Q HN 0.305 nan 8.270 nan 0.000 0.445 150 E N -0.091 120.134 120.200 0.041 0.000 2.072 150 E HA -0.161 4.189 4.350 0.000 0.000 0.190 150 E C 1.581 178.241 176.600 0.099 0.000 0.982 150 E CA 1.209 57.641 56.400 0.053 0.000 0.803 150 E CB -0.109 29.614 29.700 0.038 0.000 0.755 150 E HN 0.319 nan 8.360 nan 0.000 0.453 151 E N -0.582 119.695 120.200 0.128 0.000 2.153 151 E HA -0.131 4.219 4.350 0.000 0.000 0.194 151 E C 1.736 178.446 176.600 0.185 0.000 0.988 151 E CA 1.099 57.629 56.400 0.218 0.000 0.811 151 E CB -0.107 29.743 29.700 0.250 0.000 0.746 151 E HN 0.232 nan 8.360 nan 0.000 0.466 152 M N 0.559 120.201 119.600 0.071 0.000 2.159 152 M HA -0.111 4.369 4.480 0.000 0.000 0.263 152 M C 1.542 177.809 176.300 -0.054 0.000 1.063 152 M CA 1.146 56.428 55.300 -0.030 0.000 1.110 152 M CB -0.947 31.617 32.600 -0.061 0.000 1.374 152 M HN 0.164 nan 8.290 nan 0.000 0.411 153 N N -0.291 118.413 118.700 0.008 0.000 2.142 153 N HA -0.187 4.553 4.740 0.000 0.000 0.186 153 N C 1.677 177.210 175.510 0.039 0.000 1.023 153 N CA 1.129 54.181 53.050 0.002 0.000 0.852 153 N CB -0.725 37.781 38.487 0.032 0.000 0.998 153 N HN 0.383 nan 8.380 nan 0.000 0.424 154 Y N 1.513 121.801 120.300 -0.021 0.000 2.070 154 Y HA -0.145 4.405 4.550 0.000 0.000 0.280 154 Y C 2.299 178.191 175.900 -0.013 0.000 1.148 154 Y CA 1.176 59.276 58.100 -0.001 0.000 1.125 154 Y CB -0.671 37.815 38.460 0.044 0.000 0.975 154 Y HN -0.075 nan 8.280 nan 0.000 0.492 155 I N 0.438 120.961 120.570 -0.078 0.000 2.454 155 I HA -0.270 3.900 4.170 0.000 0.000 0.254 155 I C 2.178 178.076 176.117 -0.365 0.000 1.156 155 I CA 1.187 62.343 61.300 -0.241 0.000 1.433 155 I CB -0.624 37.330 38.000 -0.076 0.000 1.082 155 I HN 0.389 nan 8.210 nan 0.000 0.432 156 I N 0.044 120.406 120.570 -0.348 0.000 2.286 156 I HA -0.281 3.889 4.170 0.000 0.000 0.248 156 I C 2.498 178.512 176.117 -0.172 0.000 1.115 156 I CA 1.292 62.345 61.300 -0.411 0.000 1.392 156 I CB -0.693 37.090 38.000 -0.362 0.000 1.065 156 I HN 0.269 nan 8.210 nan 0.000 0.418 157 A N 1.184 123.906 122.820 -0.163 0.000 1.897 157 A HA -0.125 4.195 4.320 0.000 0.000 0.215 157 A C 2.215 179.701 177.584 -0.164 0.000 1.181 157 A CA 0.997 52.964 52.037 -0.117 0.000 0.620 157 A CB -0.465 18.480 19.000 -0.093 0.000 0.821 157 A HN 0.243 nan 8.150 nan 0.000 0.443 158 I N 0.298 120.699 120.570 -0.281 0.000 2.163 158 I HA -0.259 3.911 4.170 0.000 0.000 0.243 158 I C 2.427 178.413 176.117 -0.219 0.000 1.085 158 I CA 1.505 62.646 61.300 -0.264 0.000 1.347 158 I CB -1.183 36.613 38.000 -0.340 0.000 1.044 158 I HN 0.312 nan 8.210 nan 0.000 0.408 159 I N 0.584 120.983 120.570 -0.286 0.000 2.286 159 I HA -0.269 3.901 4.170 0.000 0.000 0.248 159 I C 2.403 178.421 176.117 -0.166 0.000 1.115 159 I CA 1.220 62.319 61.300 -0.335 0.000 1.392 159 I CB -0.370 37.310 38.000 -0.533 0.000 1.065 159 I HN 0.266 nan 8.210 nan 0.000 0.418 160 E N 0.732 120.886 120.200 -0.076 0.000 2.153 160 E HA -0.243 4.107 4.350 0.000 0.000 0.194 160 E C 2.334 178.908 176.600 -0.043 0.000 0.988 160 E CA 1.572 57.948 56.400 -0.040 0.000 0.811 160 E CB -0.093 29.605 29.700 -0.003 0.000 0.746 160 E HN 0.640 nan 8.360 nan 0.000 0.466 161 E N 0.885 121.052 120.200 -0.055 0.000 2.230 161 E HA -0.058 4.292 4.350 0.000 0.000 0.192 161 E C 0.875 177.458 176.600 -0.029 0.000 0.987 161 E CA 0.660 57.038 56.400 -0.037 0.000 0.841 161 E CB -0.104 29.572 29.700 -0.039 0.000 0.783 161 E HN 0.256 nan 8.360 nan 0.000 0.481 162 Q N -0.348 119.421 119.800 -0.052 0.000 3.230 162 Q HA 0.162 4.502 4.340 0.000 0.000 0.303 162 Q C -2.200 173.770 176.000 -0.049 0.000 0.884 162 Q CA -1.358 54.423 55.803 -0.036 0.000 0.859 162 Q CB 1.971 30.691 28.738 -0.031 0.000 1.432 162 Q HN 0.292 nan 8.270 nan 0.000 0.403 163 P HA -0.130 nan 4.420 nan 0.000 0.231 163 P C 0.443 177.866 177.300 0.207 0.000 1.158 163 P CA 0.827 64.010 63.100 0.138 0.000 0.763 163 P CB 0.439 32.222 31.700 0.139 0.000 0.805 164 K N -0.535 119.887 120.400 0.035 0.000 2.358 164 K HA 0.115 4.435 4.320 0.000 0.000 0.197 164 K C 0.687 177.118 176.600 -0.283 0.000 1.025 164 K CA -0.259 55.989 56.287 -0.066 0.000 1.104 164 K CB -0.148 32.389 32.500 0.062 0.000 0.855 164 K HN 0.137 nan 8.250 nan 0.000 0.531 165 N N 0.601 119.179 118.700 -0.204 0.000 2.458 165 N HA 0.004 4.744 4.740 0.000 0.000 0.270 165 N C 0.554 175.959 175.510 -0.175 0.000 1.102 165 N CA 0.146 53.124 53.050 -0.120 0.000 0.967 165 N CB 0.554 39.015 38.487 -0.043 0.000 1.078 165 N HN -0.063 nan 8.380 nan 0.000 0.471 166 Y N 2.550 122.842 120.300 -0.012 0.000 2.200 166 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 166 Y C 2.112 178.040 175.900 0.046 0.000 1.137 166 Y CA 1.296 59.443 58.100 0.078 0.000 1.163 166 Y CB 0.135 38.669 38.460 0.122 0.000 0.988 166 Y HN 0.575 nan 8.280 nan 0.000 0.518 167 Q N -0.290 119.583 119.800 0.123 0.000 2.124 167 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 167 Q C 2.521 178.246 176.000 -0.459 0.000 0.977 167 Q CA 1.937 57.679 55.803 -0.102 0.000 0.850 167 Q CB -0.878 27.781 28.738 -0.132 0.000 0.901 167 Q HN 0.550 nan 8.270 nan 0.000 0.429 168 V N -3.443 116.169 119.914 -0.504 0.000 2.453 168 V HA -0.143 3.977 4.120 0.000 0.000 0.247 168 V C 1.570 177.370 176.094 -0.491 0.000 1.048 168 V CA 1.296 63.169 62.300 -0.712 0.000 1.049 168 V CB -0.975 30.492 31.823 -0.595 0.000 0.672 168 V HN 0.340 nan 8.190 nan 0.000 0.457 169 W N 0.287 121.421 121.300 -0.277 0.000 2.436 169 W HA 0.037 4.697 4.660 0.000 0.000 0.284 169 W C 2.661 179.084 176.519 -0.160 0.000 1.225 169 W CA 1.428 58.642 57.345 -0.219 0.000 1.271 169 W CB -0.498 28.880 29.460 -0.135 0.000 1.114 169 W HN 0.446 nan 8.180 nan 0.000 0.559 170 H N -1.462 117.628 119.070 0.033 0.000 2.357 170 H HA -0.215 4.341 4.556 0.000 0.000 0.301 170 H C 2.089 177.344 175.328 -0.123 0.000 1.082 170 H CA 2.460 58.490 56.048 -0.031 0.000 1.342 170 H CB -0.533 29.229 29.762 -0.000 0.000 1.389 170 H HN 0.163 nan 8.280 nan 0.000 0.511 171 H N 0.292 119.123 119.070 -0.398 0.000 2.321 171 H HA -0.062 4.494 4.556 0.000 0.000 0.300 171 H C 2.609 177.688 175.328 -0.415 0.000 1.087 171 H CA 2.030 57.808 56.048 -0.450 0.000 1.319 171 H CB -0.093 29.347 29.762 -0.537 0.000 1.379 171 H HN 0.236 nan 8.280 nan 0.000 0.501 172 R N 0.266 120.559 120.500 -0.345 0.000 2.096 172 R HA -0.139 4.201 4.340 0.000 0.000 0.235 172 R C 2.530 178.675 176.300 -0.259 0.000 1.127 172 R CA 1.556 57.448 56.100 -0.346 0.000 0.968 172 R CB -0.162 29.892 30.300 -0.412 0.000 0.861 172 R HN 0.324 nan 8.270 nan 0.000 0.440 173 R N 0.040 120.395 120.500 -0.242 0.000 2.081 173 R HA -0.090 4.250 4.340 0.000 0.000 0.235 173 R C 2.072 178.112 176.300 -0.433 0.000 1.131 173 R CA 1.525 57.429 56.100 -0.327 0.000 0.960 173 R CB -0.170 29.812 30.300 -0.531 0.000 0.856 173 R HN 0.098 nan 8.270 nan 0.000 0.436 174 V N 1.448 121.001 119.914 -0.601 0.000 2.343 174 V HA -0.260 3.860 4.120 0.000 0.000 0.247 174 V C 2.375 177.966 176.094 -0.838 0.000 1.051 174 V CA 1.705 63.560 62.300 -0.742 0.000 1.036 174 V CB -0.396 30.864 31.823 -0.938 0.000 0.654 174 V HN 0.352 nan 8.190 nan 0.000 0.451 175 L N -0.521 120.280 121.223 -0.703 0.000 2.017 175 L HA -0.158 4.182 4.340 0.000 0.000 0.208 175 L C 2.489 179.311 176.870 -0.081 0.000 1.073 175 L CA 1.284 55.874 54.840 -0.418 0.000 0.745 175 L CB -0.687 41.179 42.059 -0.322 0.000 0.894 175 L HN 0.202 nan 8.230 nan 0.000 0.432 176 V N -0.206 119.703 119.914 -0.007 0.000 2.407 176 V HA -0.276 3.844 4.120 0.000 0.000 0.248 176 V C 2.345 178.647 176.094 0.347 0.000 1.055 176 V CA 1.711 64.119 62.300 0.180 0.000 1.049 176 V CB -0.470 31.551 31.823 0.330 0.000 0.662 176 V HN 0.447 nan 8.190 nan 0.000 0.455 177 E N -1.064 119.335 120.200 0.332 0.000 2.072 177 E HA -0.214 4.136 4.350 0.000 0.000 0.191 177 E C 2.122 178.960 176.600 0.397 0.000 0.985 177 E CA 1.518 58.159 56.400 0.402 0.000 0.801 177 E CB -0.150 29.710 29.700 0.266 0.000 0.750 177 E HN 0.648 nan 8.360 nan 0.000 0.452 178 W N 0.682 122.055 121.300 0.123 0.000 2.355 178 W HA -0.099 4.561 4.660 0.000 0.000 0.309 178 W C 1.958 178.524 176.519 0.077 0.000 1.206 178 W CA 0.757 58.148 57.345 0.076 0.000 1.284 178 W CB -0.887 28.591 29.460 0.030 0.000 1.145 178 W HN 0.114 nan 8.180 nan 0.000 0.502 179 L N 0.333 121.750 121.223 0.323 0.000 2.395 179 L HA -0.047 4.293 4.340 0.000 0.000 0.218 179 L C 1.215 178.192 176.870 0.179 0.000 1.130 179 L CA 0.655 55.611 54.840 0.194 0.000 0.826 179 L CB -0.630 41.505 42.059 0.126 0.000 0.941 179 L HN -0.156 nan 8.230 nan 0.000 0.451 180 K N 0.851 121.411 120.400 0.266 0.000 3.016 180 K HA -0.229 4.091 4.320 0.000 0.000 0.262 180 K C -0.255 176.469 176.600 0.206 0.000 1.043 180 K CA 0.831 57.336 56.287 0.362 0.000 0.761 180 K CB -1.649 31.011 32.500 0.267 0.000 1.230 180 K HN 0.364 nan 8.250 nan 0.000 0.485 181 D N 0.207 120.612 120.400 0.009 0.000 2.454 181 D HA 0.248 4.888 4.640 0.000 0.000 0.247 181 D C -1.742 174.350 176.300 -0.346 0.000 1.129 181 D CA -1.917 51.999 54.000 -0.139 0.000 0.877 181 D CB 1.246 42.017 40.800 -0.048 0.000 1.082 181 D HN -0.069 nan 8.370 nan 0.000 0.537 182 P HA 0.055 nan 4.420 nan 0.000 0.268 182 P C 0.903 178.020 177.300 -0.305 0.000 1.329 182 P CA -0.009 62.714 63.100 -0.629 0.000 0.899 182 P CB 0.314 31.308 31.700 -1.176 0.000 1.378 183 S N 0.347 115.922 115.700 -0.210 0.000 2.420 183 S HA -0.228 4.243 4.470 0.000 0.000 0.237 183 S C 1.871 176.420 174.600 -0.085 0.000 1.023 183 S CA 1.162 59.288 58.200 -0.123 0.000 0.991 183 S CB -0.946 62.203 63.200 -0.085 0.000 0.792 183 S HN 0.271 nan 8.310 nan 0.000 0.488 184 Q N -0.091 119.664 119.800 -0.076 0.000 2.376 184 Q HA 0.094 4.434 4.340 0.000 0.000 0.206 184 Q C 1.888 177.902 176.000 0.023 0.000 0.921 184 Q CA 0.366 56.150 55.803 -0.031 0.000 0.911 184 Q CB 0.006 28.715 28.738 -0.048 0.000 1.032 184 Q HN 0.467 nan 8.270 nan 0.000 0.510 185 E N 1.561 121.769 120.200 0.013 0.000 2.048 185 E HA -0.209 4.141 4.350 0.000 0.000 0.202 185 E C 2.063 178.729 176.600 0.109 0.000 1.021 185 E CA 1.170 57.643 56.400 0.121 0.000 0.825 185 E CB -0.486 29.258 29.700 0.073 0.000 0.756 185 E HN 0.346 nan 8.360 nan 0.000 0.454 186 L N 0.603 121.813 121.223 -0.021 0.000 2.079 186 L HA -0.200 4.140 4.340 0.000 0.000 0.210 186 L C 2.648 179.449 176.870 -0.115 0.000 1.081 186 L CA 1.503 56.279 54.840 -0.106 0.000 0.752 186 L CB -0.431 41.529 42.059 -0.165 0.000 0.896 186 L HN 0.226 nan 8.230 nan 0.000 0.433 187 E N 0.050 120.225 120.200 -0.043 0.000 2.072 187 E HA -0.238 4.112 4.350 0.000 0.000 0.190 187 E C 2.162 178.771 176.600 0.015 0.000 0.982 187 E CA 0.894 57.277 56.400 -0.028 0.000 0.803 187 E CB -0.058 29.642 29.700 0.001 0.000 0.755 187 E HN 0.367 nan 8.360 nan 0.000 0.453 188 F N 1.488 121.404 119.950 -0.056 0.000 2.102 188 F HA -0.147 4.380 4.527 0.000 0.000 0.298 188 F C 1.875 177.659 175.800 -0.027 0.000 1.105 188 F CA 1.441 59.413 58.000 -0.046 0.000 1.239 188 F CB -0.247 38.724 39.000 -0.048 0.000 0.991 188 F HN -0.011 nan 8.300 nan 0.000 0.474 189 I N 0.461 120.916 120.570 -0.191 0.000 2.226 189 I HA -0.283 3.887 4.170 0.000 0.000 0.245 189 I C 2.697 178.626 176.117 -0.313 0.000 1.100 189 I CA 1.188 62.319 61.300 -0.281 0.000 1.374 189 I CB -0.980 36.972 38.000 -0.080 0.000 1.057 189 I HN 0.260 nan 8.210 nan 0.000 0.413 190 A N 0.415 123.091 122.820 -0.240 0.000 1.978 190 A HA -0.256 4.064 4.320 0.000 0.000 0.220 190 A C 1.831 179.347 177.584 -0.114 0.000 1.170 190 A CA 2.241 54.193 52.037 -0.141 0.000 0.636 190 A CB -0.620 18.312 19.000 -0.114 0.000 0.810 190 A HN 0.356 nan 8.150 nan 0.000 0.448 191 D N -0.304 119.992 120.400 -0.174 0.000 2.123 191 D HA -0.083 4.557 4.640 0.000 0.000 0.200 191 D C 1.807 177.993 176.300 -0.191 0.000 0.976 191 D CA 0.855 54.764 54.000 -0.152 0.000 0.831 191 D CB -0.095 40.622 40.800 -0.139 0.000 0.974 191 D HN 0.326 nan 8.370 nan 0.000 0.469 192 I N 0.462 120.838 120.570 -0.323 0.000 2.202 192 I HA -0.158 4.013 4.170 0.000 0.000 0.242 192 I C 2.187 178.211 176.117 -0.156 0.000 1.091 192 I CA 0.897 62.046 61.300 -0.251 0.000 1.368 192 I CB -0.888 36.937 38.000 -0.291 0.000 1.058 192 I HN 0.125 nan 8.210 nan 0.000 0.410 193 L N 0.518 121.622 121.223 -0.198 0.000 2.456 193 L HA -0.164 4.176 4.340 0.000 0.000 0.224 193 L C 2.136 178.970 176.870 -0.060 0.000 1.148 193 L CA 0.623 55.362 54.840 -0.168 0.000 0.825 193 L CB -0.587 41.305 42.059 -0.278 0.000 0.937 193 L HN 0.360 nan 8.230 nan 0.000 0.450 194 N N -0.126 118.540 118.700 -0.056 0.000 2.376 194 N HA -0.112 4.628 4.740 0.000 0.000 0.177 194 N C 1.653 177.156 175.510 -0.012 0.000 1.024 194 N CA 0.846 53.884 53.050 -0.020 0.000 0.893 194 N CB 0.306 38.782 38.487 -0.020 0.000 0.980 194 N HN 0.508 nan 8.380 nan 0.000 0.439 195 Q N -0.846 118.940 119.800 -0.023 0.000 2.302 195 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 195 Q C -0.451 175.556 176.000 0.012 0.000 0.936 195 Q CA 0.581 56.380 55.803 -0.006 0.000 0.886 195 Q CB 0.612 29.341 28.738 -0.014 0.000 0.986 195 Q HN 0.087 nan 8.270 nan 0.000 0.487 196 D N -0.987 119.420 120.400 0.012 0.000 2.337 196 D HA 0.225 4.865 4.640 0.000 0.000 0.238 196 D C -0.363 175.971 176.300 0.056 0.000 1.331 196 D CA -0.189 53.836 54.000 0.042 0.000 0.967 196 D CB 0.855 41.685 40.800 0.051 0.000 1.382 196 D HN 0.039 nan 8.370 nan 0.000 0.549 197 A N 3.241 126.115 122.820 0.090 0.000 2.259 197 A HA -0.070 4.250 4.320 0.000 0.000 0.212 197 A C 1.371 179.171 177.584 0.360 0.000 1.178 197 A CA 0.925 53.065 52.037 0.171 0.000 0.734 197 A CB -0.005 19.090 19.000 0.159 0.000 0.774 197 A HN 0.444 nan 8.150 nan 0.000 0.481 198 K N -0.220 120.343 120.400 0.271 0.000 2.469 198 K HA 0.080 4.400 4.320 0.000 0.000 0.204 198 K C 0.088 176.866 176.600 0.297 0.000 1.047 198 K CA -0.409 56.074 56.287 0.326 0.000 1.072 198 K CB 0.277 32.891 32.500 0.190 0.000 0.863 198 K HN 0.320 nan 8.250 nan 0.000 0.530 199 N N 1.449 120.267 118.700 0.197 0.000 2.417 199 N HA -0.127 4.613 4.740 0.000 0.000 0.272 199 N C 0.502 176.088 175.510 0.127 0.000 1.304 199 N CA 0.501 53.623 53.050 0.120 0.000 0.906 199 N CB 0.258 38.764 38.487 0.032 0.000 1.135 199 N HN 0.186 nan 8.380 nan 0.000 0.483 200 Y N 4.831 125.111 120.300 -0.035 0.000 2.165 200 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 200 Y C 2.127 177.848 175.900 -0.298 0.000 1.155 200 Y CA 1.737 59.766 58.100 -0.118 0.000 1.164 200 Y CB 0.003 38.321 38.460 -0.236 0.000 0.978 200 Y HN 0.712 nan 8.280 nan 0.000 0.513 201 H N -1.187 117.721 119.070 -0.270 0.000 2.352 201 H HA -0.168 4.388 4.556 0.000 0.000 0.299 201 H C 2.336 176.985 175.328 -1.131 0.000 1.097 201 H CA 1.302 56.871 56.048 -0.799 0.000 1.311 201 H CB -0.700 28.240 29.762 -1.369 0.000 1.377 201 H HN 0.488 nan 8.280 nan 0.000 0.504 202 A N 0.880 123.177 122.820 -0.872 0.000 1.877 202 A HA -0.175 4.145 4.320 0.000 0.000 0.216 202 A C 2.310 179.623 177.584 -0.452 0.000 1.186 202 A CA 1.353 52.937 52.037 -0.755 0.000 0.620 202 A CB -1.197 17.518 19.000 -0.475 0.000 0.822 202 A HN 0.446 nan 8.150 nan 0.000 0.443 203 W N -0.320 120.806 121.300 -0.290 0.000 2.363 203 W HA -0.129 4.531 4.660 0.000 0.000 0.296 203 W C 2.651 178.995 176.519 -0.291 0.000 1.212 203 W CA 1.346 58.534 57.345 -0.262 0.000 1.260 203 W CB -0.136 29.128 29.460 -0.326 0.000 1.131 203 W HN 0.487 nan 8.180 nan 0.000 0.530 204 Q N -0.364 119.358 119.800 -0.130 0.000 2.050 204 Q HA -0.295 4.045 4.340 0.000 0.000 0.202 204 Q C 2.086 178.105 176.000 0.031 0.000 0.980 204 Q CA 2.024 57.764 55.803 -0.104 0.000 0.840 204 Q CB -0.399 28.279 28.738 -0.099 0.000 0.898 204 Q HN 0.384 nan 8.270 nan 0.000 0.424 205 H N 0.098 119.121 119.070 -0.079 0.000 2.387 205 H HA -0.051 4.505 4.556 0.000 0.000 0.299 205 H C 2.122 177.574 175.328 0.208 0.000 1.090 205 H CA 1.927 58.051 56.048 0.127 0.000 1.332 205 H CB 0.118 29.982 29.762 0.171 0.000 1.386 205 H HN 0.107 nan 8.280 nan 0.000 0.516 206 R N 0.052 120.608 120.500 0.094 0.000 2.073 206 R HA -0.138 4.202 4.340 0.000 0.000 0.234 206 R C 2.268 178.567 176.300 -0.001 0.000 1.134 206 R CA 1.873 57.987 56.100 0.024 0.000 0.952 206 R CB -0.003 30.282 30.300 -0.026 0.000 0.850 206 R HN 0.526 nan 8.270 nan 0.000 0.433 207 Q N -1.065 118.709 119.800 -0.043 0.000 2.124 207 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 207 Q C 1.717 177.744 176.000 0.044 0.000 0.977 207 Q CA 1.622 57.327 55.803 -0.163 0.000 0.850 207 Q CB -0.222 28.145 28.738 -0.617 0.000 0.901 207 Q HN 0.470 nan 8.270 nan 0.000 0.429 208 W N 0.886 122.134 121.300 -0.085 0.000 2.354 208 W HA -0.198 4.462 4.660 0.000 0.000 0.315 208 W C 1.873 178.371 176.519 -0.034 0.000 1.206 208 W CA 1.297 58.617 57.345 -0.042 0.000 1.290 208 W CB -0.438 28.983 29.460 -0.064 0.000 1.152 208 W HN -0.192 nan 8.180 nan 0.000 0.489 209 V N 1.568 121.356 119.914 -0.209 0.000 2.255 209 V HA -0.357 3.763 4.120 0.000 0.000 0.247 209 V C 2.321 178.238 176.094 -0.295 0.000 1.051 209 V CA 2.345 64.424 62.300 -0.369 0.000 1.018 209 V CB -1.028 30.689 31.823 -0.178 0.000 0.641 209 V HN 0.245 nan 8.190 nan 0.000 0.445 210 I N -0.457 119.942 120.570 -0.286 0.000 2.208 210 I HA -0.342 3.828 4.170 0.000 0.000 0.245 210 I C 2.633 178.335 176.117 -0.692 0.000 1.097 210 I CA 2.043 63.045 61.300 -0.497 0.000 1.363 210 I CB -0.296 37.391 38.000 -0.521 0.000 1.051 210 I HN 0.382 nan 8.210 nan 0.000 0.413 211 Q N 0.683 120.227 119.800 -0.427 0.000 2.083 211 Q HA -0.244 4.096 4.340 0.000 0.000 0.198 211 Q C 2.059 177.918 176.000 -0.234 0.000 0.969 211 Q CA 1.438 57.127 55.803 -0.191 0.000 0.838 211 Q CB 0.069 28.875 28.738 0.112 0.000 0.900 211 Q HN 0.258 nan 8.270 nan 0.000 0.436 212 E N -0.542 119.373 120.200 -0.475 0.000 2.110 212 E HA -0.134 4.216 4.350 0.000 0.000 0.193 212 E C 0.310 176.436 176.600 -0.789 0.000 0.988 212 E CA 1.218 57.191 56.400 -0.711 0.000 0.804 212 E CB 0.024 28.963 29.700 -1.270 0.000 0.745 212 E HN 0.438 nan 8.360 nan 0.000 0.458 213 F N 0.133 119.861 119.950 -0.371 0.000 2.668 213 F HA 0.292 4.819 4.527 0.000 0.000 0.301 213 F C -0.031 175.653 175.800 -0.195 0.000 1.106 213 F CA -0.059 57.795 58.000 -0.244 0.000 1.289 213 F CB -0.089 38.762 39.000 -0.248 0.000 1.006 213 F HN -0.127 nan 8.300 nan 0.000 0.535 214 R N 0.799 121.237 120.500 -0.104 0.000 3.022 214 R HA -0.225 4.115 4.340 0.000 0.000 0.248 214 R C -1.669 174.549 176.300 -0.137 0.000 0.874 214 R CA 0.544 56.604 56.100 -0.067 0.000 0.626 214 R CB -2.490 27.901 30.300 0.151 0.000 1.255 214 R HN 0.523 nan 8.270 nan 0.000 0.496 215 L N 1.597 122.580 121.223 -0.400 0.000 3.048 215 L HA 0.297 4.637 4.340 0.000 0.000 0.234 215 L C 0.539 177.240 176.870 -0.282 0.000 1.318 215 L CA -0.669 54.021 54.840 -0.249 0.000 1.109 215 L CB -0.159 41.773 42.059 -0.211 0.000 1.480 215 L HN 0.443 nan 8.230 nan 0.000 0.495 216 W N -0.419 120.866 121.300 -0.025 0.000 2.576 216 W HA -0.034 4.626 4.660 0.000 0.000 0.270 216 W C 1.890 178.390 176.519 -0.033 0.000 1.255 216 W CA -0.097 57.224 57.345 -0.039 0.000 1.314 216 W CB -0.071 29.339 29.460 -0.083 0.000 1.101 216 W HN 0.326 nan 8.180 nan 0.000 0.595 217 D N 0.971 121.474 120.400 0.171 0.000 2.191 217 D HA -0.248 4.392 4.640 0.000 0.000 0.190 217 D C 0.926 177.266 176.300 0.066 0.000 1.007 217 D CA 1.848 55.904 54.000 0.093 0.000 0.865 217 D CB -0.638 40.195 40.800 0.055 0.000 0.929 217 D HN 0.324 nan 8.370 nan 0.000 0.447 218 N N -0.639 118.093 118.700 0.054 0.000 2.184 218 N HA 0.008 4.748 4.740 0.000 0.000 0.206 218 N C 1.161 176.723 175.510 0.087 0.000 1.151 218 N CA -0.032 53.049 53.050 0.052 0.000 0.878 218 N CB 0.614 39.117 38.487 0.026 0.000 1.014 218 N HN 0.025 nan 8.380 nan 0.000 0.512 219 E N 0.866 121.132 120.200 0.110 0.000 2.077 219 E HA -0.062 4.288 4.350 0.000 0.000 0.193 219 E C 1.543 178.257 176.600 0.189 0.000 0.989 219 E CA 0.695 57.201 56.400 0.177 0.000 0.800 219 E CB -0.147 29.676 29.700 0.206 0.000 0.746 219 E HN 0.202 nan 8.360 nan 0.000 0.452 220 L N 0.876 122.167 121.223 0.113 0.000 2.191 220 L HA -0.142 4.198 4.340 0.000 0.000 0.212 220 L C 2.249 179.121 176.870 0.004 0.000 1.103 220 L CA 1.885 56.744 54.840 0.031 0.000 0.769 220 L CB -0.523 41.520 42.059 -0.026 0.000 0.908 220 L HN 0.275 nan 8.230 nan 0.000 0.438 221 Q N -2.174 117.653 119.800 0.046 0.000 2.137 221 Q HA -0.243 4.097 4.340 0.000 0.000 0.198 221 Q C 2.190 178.236 176.000 0.078 0.000 0.960 221 Q CA 1.339 57.163 55.803 0.036 0.000 0.847 221 Q CB -0.281 28.485 28.738 0.046 0.000 0.915 221 Q HN 0.614 nan 8.270 nan 0.000 0.448 222 Y N 0.422 120.725 120.300 0.006 0.000 2.200 222 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 222 Y C 1.948 177.865 175.900 0.028 0.000 1.137 222 Y CA 1.320 59.435 58.100 0.025 0.000 1.163 222 Y CB -0.303 38.187 38.460 0.049 0.000 0.988 222 Y HN -0.073 nan 8.280 nan 0.000 0.518 223 V N 0.525 120.453 119.914 0.024 0.000 2.343 223 V HA -0.296 3.824 4.120 0.000 0.000 0.247 223 V C 2.034 178.006 176.094 -0.204 0.000 1.051 223 V CA 2.283 64.514 62.300 -0.114 0.000 1.036 223 V CB -0.627 31.151 31.823 -0.075 0.000 0.654 223 V HN 0.374 nan 8.190 nan 0.000 0.451 224 D N -0.691 119.617 120.400 -0.153 0.000 2.144 224 D HA -0.203 4.437 4.640 0.000 0.000 0.199 224 D C 2.163 178.401 176.300 -0.103 0.000 0.984 224 D CA 1.401 55.325 54.000 -0.126 0.000 0.834 224 D CB -0.202 40.540 40.800 -0.096 0.000 0.955 224 D HN 0.564 nan 8.370 nan 0.000 0.465 225 Q N 0.255 119.983 119.800 -0.119 0.000 2.046 225 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 225 Q C 2.293 178.198 176.000 -0.157 0.000 0.975 225 Q CA 0.823 56.557 55.803 -0.114 0.000 0.836 225 Q CB -0.092 28.584 28.738 -0.102 0.000 0.896 225 Q HN 0.286 nan 8.270 nan 0.000 0.428 226 L N 0.473 121.542 121.223 -0.257 0.000 2.156 226 L HA -0.125 4.215 4.340 0.000 0.000 0.208 226 L C 2.371 179.149 176.870 -0.154 0.000 1.095 226 L CA 0.476 55.185 54.840 -0.218 0.000 0.770 226 L CB -0.201 41.695 42.059 -0.271 0.000 0.914 226 L HN 0.319 nan 8.230 nan 0.000 0.439 227 L N -0.699 120.409 121.223 -0.193 0.000 2.275 227 L HA -0.179 4.161 4.340 0.000 0.000 0.215 227 L C 2.728 179.543 176.870 -0.091 0.000 1.119 227 L CA 0.736 55.460 54.840 -0.194 0.000 0.790 227 L CB -0.347 41.520 42.059 -0.320 0.000 0.919 227 L HN 0.077 nan 8.230 nan 0.000 0.443 228 K N -0.493 119.864 120.400 -0.071 0.000 2.116 228 K HA -0.077 4.243 4.320 0.000 0.000 0.203 228 K C 1.835 178.421 176.600 -0.023 0.000 1.052 228 K CA 0.841 57.107 56.287 -0.036 0.000 0.952 228 K CB -0.170 32.313 32.500 -0.027 0.000 0.729 228 K HN 0.492 nan 8.250 nan 0.000 0.446 229 E N 0.061 120.241 120.200 -0.034 0.000 2.106 229 E HA -0.104 4.246 4.350 0.000 0.000 0.192 229 E C 0.198 176.800 176.600 0.003 0.000 0.984 229 E CA 1.156 57.547 56.400 -0.016 0.000 0.806 229 E CB 0.184 29.869 29.700 -0.025 0.000 0.750 229 E HN 0.246 nan 8.360 nan 0.000 0.458 230 D N -0.596 119.806 120.400 0.004 0.000 2.362 230 D HA -0.020 4.620 4.640 0.000 0.000 0.232 230 D C -0.055 176.278 176.300 0.054 0.000 1.329 230 D CA -0.182 53.839 54.000 0.035 0.000 0.944 230 D CB 1.034 41.862 40.800 0.046 0.000 1.471 230 D HN -0.125 nan 8.370 nan 0.000 0.533 231 V N 4.354 124.316 119.914 0.080 0.000 3.026 231 V HA -0.023 4.097 4.120 0.000 0.000 0.265 231 V C 1.712 177.988 176.094 0.304 0.000 1.121 231 V CA 1.512 63.912 62.300 0.167 0.000 1.142 231 V CB -0.336 31.579 31.823 0.152 0.000 0.730 231 V HN 0.441 nan 8.190 nan 0.000 0.503 232 R N 0.218 120.831 120.500 0.188 0.000 2.317 232 R HA 0.116 4.456 4.340 0.000 0.000 0.208 232 R C 0.744 177.142 176.300 0.164 0.000 0.914 232 R CA -0.179 56.020 56.100 0.165 0.000 1.060 232 R CB -0.119 30.249 30.300 0.113 0.000 1.015 232 R HN 0.381 nan 8.270 nan 0.000 0.498 233 N N 1.670 120.470 118.700 0.166 0.000 2.406 233 N HA -0.074 4.666 4.740 0.000 0.000 0.265 233 N C 0.435 176.038 175.510 0.156 0.000 1.203 233 N CA 0.280 53.401 53.050 0.118 0.000 0.945 233 N CB 0.665 39.193 38.487 0.070 0.000 1.165 233 N HN 0.046 nan 8.380 nan 0.000 0.485 234 N N 2.035 120.799 118.700 0.106 0.000 2.223 234 N HA -0.099 4.641 4.740 0.000 0.000 0.185 234 N C 1.082 176.573 175.510 -0.033 0.000 1.016 234 N CA 1.273 54.374 53.050 0.085 0.000 0.863 234 N CB 0.246 38.747 38.487 0.024 0.000 0.983 234 N HN 0.383 nan 8.380 nan 0.000 0.429 235 S N -0.966 114.623 115.700 -0.185 0.000 2.382 235 S HA -0.065 4.406 4.470 0.000 0.000 0.228 235 S C 1.941 176.056 174.600 -0.808 0.000 1.027 235 S CA 0.964 58.816 58.200 -0.580 0.000 0.991 235 S CB -0.202 62.517 63.200 -0.801 0.000 0.823 235 S HN 0.189 nan 8.310 nan 0.000 0.469 236 V N -0.190 119.410 119.914 -0.523 0.000 2.453 236 V HA -0.111 4.009 4.120 0.000 0.000 0.247 236 V C 1.817 177.684 176.094 -0.379 0.000 1.048 236 V CA 1.199 63.203 62.300 -0.494 0.000 1.049 236 V CB -0.763 30.871 31.823 -0.315 0.000 0.672 236 V HN 0.571 nan 8.190 nan 0.000 0.457 237 W N 0.536 121.693 121.300 -0.239 0.000 2.402 237 W HA -0.123 4.537 4.660 0.000 0.000 0.286 237 W C 2.481 178.928 176.519 -0.120 0.000 1.221 237 W CA 1.555 58.772 57.345 -0.213 0.000 1.257 237 W CB -0.483 28.875 29.460 -0.170 0.000 1.120 237 W HN 0.305 nan 8.180 nan 0.000 0.551 238 N N 0.219 118.949 118.700 0.050 0.000 2.142 238 N HA -0.230 4.510 4.740 0.000 0.000 0.186 238 N C 1.731 177.292 175.510 0.084 0.000 1.023 238 N CA 1.695 54.776 53.050 0.051 0.000 0.852 238 N CB -0.359 38.066 38.487 -0.104 0.000 0.998 238 N HN 0.018 nan 8.380 nan 0.000 0.424 239 Q N 0.805 120.539 119.800 -0.111 0.000 2.084 239 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 239 Q C 2.115 178.251 176.000 0.228 0.000 0.978 239 Q CA 1.470 57.303 55.803 0.049 0.000 0.844 239 Q CB -0.267 28.409 28.738 -0.103 0.000 0.898 239 Q HN 0.339 nan 8.270 nan 0.000 0.426 240 R N -0.936 119.607 120.500 0.072 0.000 2.083 240 R HA -0.223 4.117 4.340 0.000 0.000 0.237 240 R C 2.353 178.819 176.300 0.277 0.000 1.137 240 R CA 1.768 57.904 56.100 0.059 0.000 0.951 240 R CB -0.550 29.626 30.300 -0.207 0.000 0.851 240 R HN 0.522 nan 8.270 nan 0.000 0.434 241 H N -0.369 118.924 119.070 0.372 0.000 2.423 241 H HA -0.166 4.390 4.556 0.000 0.000 0.297 241 H C 1.766 177.332 175.328 0.396 0.000 1.075 241 H CA 1.686 58.052 56.048 0.531 0.000 1.342 241 H CB -0.171 29.904 29.762 0.522 0.000 1.395 241 H HN 0.273 nan 8.280 nan 0.000 0.530 242 F N 0.951 121.095 119.950 0.323 0.000 2.113 242 F HA -0.149 4.378 4.527 0.000 0.000 0.297 242 F C 2.262 178.202 175.800 0.234 0.000 1.103 242 F CA 1.272 59.438 58.000 0.277 0.000 1.248 242 F CB -0.743 38.413 39.000 0.259 0.000 0.999 242 F HN -0.049 nan 8.300 nan 0.000 0.475 243 V N 1.097 121.088 119.914 0.128 0.000 2.244 243 V HA -0.305 3.815 4.120 0.000 0.000 0.244 243 V C 2.511 178.472 176.094 -0.221 0.000 1.042 243 V CA 2.259 64.569 62.300 0.017 0.000 1.006 243 V CB -0.657 31.265 31.823 0.165 0.000 0.641 243 V HN 0.368 nan 8.190 nan 0.000 0.446 244 I N 1.178 121.636 120.570 -0.185 0.000 2.127 244 I HA -0.249 3.921 4.170 0.000 0.000 0.241 244 I C 2.622 178.448 176.117 -0.485 0.000 1.075 244 I CA 2.040 63.113 61.300 -0.379 0.000 1.334 244 I CB -0.583 37.126 38.000 -0.485 0.000 1.040 244 I HN 0.493 nan 8.210 nan 0.000 0.405 245 S N 0.271 115.742 115.700 -0.382 0.000 2.507 245 S HA -0.074 4.396 4.470 0.000 0.000 0.235 245 S C 1.451 175.856 174.600 -0.326 0.000 0.988 245 S CA 0.834 58.865 58.200 -0.281 0.000 0.944 245 S CB -0.373 62.721 63.200 -0.178 0.000 0.762 245 S HN 0.440 nan 8.310 nan 0.000 0.526 246 N N 1.062 119.450 118.700 -0.519 0.000 2.236 246 N HA 0.125 4.865 4.740 0.000 0.000 0.196 246 N C 1.077 176.009 175.510 -0.963 0.000 1.114 246 N CA 1.058 53.648 53.050 -0.766 0.000 0.859 246 N CB 0.890 38.683 38.487 -1.157 0.000 0.982 246 N HN 0.809 nan 8.380 nan 0.000 0.493 247 T N -2.802 111.323 114.554 -0.715 0.000 2.995 247 T HA -0.005 4.345 4.350 0.000 0.000 0.170 247 T C 1.929 176.396 174.700 -0.388 0.000 0.844 247 T CA 0.869 62.612 62.100 -0.595 0.000 1.137 247 T CB -0.683 67.891 68.868 -0.491 0.000 2.193 247 T HN -0.001 nan 8.240 nan 0.000 0.384 248 T N -0.279 114.075 114.554 -0.333 0.000 2.867 248 T HA 0.397 4.747 4.350 0.000 0.000 0.268 248 T C 1.525 176.064 174.700 -0.267 0.000 1.057 248 T CA 1.140 63.080 62.100 -0.266 0.000 1.136 248 T CB -1.383 67.338 68.868 -0.246 0.000 0.874 248 T HN 1.773 nan 8.240 nan 0.000 0.466 249 G N 0.249 108.837 108.800 -0.354 0.000 2.728 249 G HA2 -0.145 3.815 3.960 0.000 0.000 0.294 249 G HA3 -0.145 3.815 3.960 0.000 0.000 0.294 249 G C -0.203 174.475 174.900 -0.369 0.000 1.342 249 G CA -0.123 44.806 45.100 -0.286 0.000 0.866 249 G HN 0.367 nan 8.290 nan 0.000 0.534 250 Y N 0.413 120.657 120.300 -0.093 0.000 2.481 250 Y HA 0.266 4.816 4.550 0.000 0.000 0.247 250 Y C 2.754 178.633 175.900 -0.035 0.000 1.151 250 Y CA 0.960 59.021 58.100 -0.065 0.000 1.238 250 Y CB 0.682 39.103 38.460 -0.065 0.000 1.179 250 Y HN 0.743 nan 8.280 nan 0.000 0.524 251 S N -1.075 114.674 115.700 0.082 0.000 2.474 251 S HA -0.128 4.342 4.470 0.000 0.000 0.235 251 S C 0.608 175.228 174.600 0.034 0.000 0.997 251 S CA 0.619 58.854 58.200 0.058 0.000 0.949 251 S CB -0.286 62.932 63.200 0.030 0.000 0.766 251 S HN 0.303 nan 8.310 nan 0.000 0.517 252 D N 1.816 122.218 120.400 0.004 0.000 2.352 252 D HA 0.201 4.841 4.640 0.000 0.000 0.245 252 D C 1.135 177.445 176.300 0.016 0.000 1.224 252 D CA -0.339 53.656 54.000 -0.007 0.000 0.879 252 D CB 0.475 41.248 40.800 -0.045 0.000 1.057 252 D HN 0.128 nan 8.370 nan 0.000 0.491 253 R N 2.965 123.484 120.500 0.033 0.000 2.154 253 R HA -0.229 4.111 4.340 0.000 0.000 0.248 253 R C 1.735 178.056 176.300 0.035 0.000 1.155 253 R CA 1.541 57.671 56.100 0.050 0.000 0.979 253 R CB -0.243 30.089 30.300 0.054 0.000 0.869 253 R HN 0.516 nan 8.270 nan 0.000 0.452 254 A N 0.452 123.281 122.820 0.014 0.000 1.930 254 A HA -0.067 4.253 4.320 0.000 0.000 0.217 254 A C 2.346 179.930 177.584 -0.001 0.000 1.175 254 A CA 1.105 53.145 52.037 0.005 0.000 0.627 254 A CB -0.187 18.808 19.000 -0.008 0.000 0.815 254 A HN 0.110 nan 8.150 nan 0.000 0.443 255 V N -0.380 119.524 119.914 -0.016 0.000 2.323 255 V HA -0.172 3.948 4.120 0.000 0.000 0.244 255 V C 2.431 178.541 176.094 0.027 0.000 1.041 255 V CA 1.675 63.952 62.300 -0.039 0.000 1.025 255 V CB -0.774 30.977 31.823 -0.120 0.000 0.656 255 V HN 0.557 nan 8.190 nan 0.000 0.451 256 L N 0.363 121.628 121.223 0.070 0.000 2.013 256 L HA -0.203 4.137 4.340 0.000 0.000 0.212 256 L C 2.457 179.366 176.870 0.065 0.000 1.073 256 L CA 2.159 57.072 54.840 0.120 0.000 0.753 256 L CB -0.780 41.334 42.059 0.092 0.000 0.890 256 L HN 0.374 nan 8.230 nan 0.000 0.432 257 E N -0.446 119.779 120.200 0.042 0.000 2.077 257 E HA -0.288 4.062 4.350 0.000 0.000 0.193 257 E C 2.417 179.045 176.600 0.047 0.000 0.989 257 E CA 1.280 57.697 56.400 0.029 0.000 0.800 257 E CB -0.149 29.569 29.700 0.030 0.000 0.746 257 E HN 0.497 nan 8.360 nan 0.000 0.452 258 R N 0.440 120.970 120.500 0.050 0.000 2.091 258 R HA -0.158 4.182 4.340 0.000 0.000 0.238 258 R C 2.004 178.379 176.300 0.124 0.000 1.136 258 R CA 1.529 57.666 56.100 0.061 0.000 0.959 258 R CB -0.021 30.291 30.300 0.020 0.000 0.856 258 R HN 0.071 nan 8.270 nan 0.000 0.437 259 E N 0.212 120.503 120.200 0.152 0.000 2.047 259 E HA -0.118 4.232 4.350 0.000 0.000 0.191 259 E C 2.138 178.916 176.600 0.298 0.000 0.987 259 E CA 1.114 57.687 56.400 0.288 0.000 0.799 259 E CB -0.297 29.636 29.700 0.388 0.000 0.752 259 E HN 0.200 nan 8.360 nan 0.000 0.449 260 V N 1.380 121.379 119.914 0.141 0.000 2.343 260 V HA -0.262 3.858 4.120 0.000 0.000 0.247 260 V C 2.539 178.660 176.094 0.045 0.000 1.051 260 V CA 1.863 64.191 62.300 0.047 0.000 1.036 260 V CB -0.447 31.339 31.823 -0.061 0.000 0.654 260 V HN 0.192 nan 8.190 nan 0.000 0.451 261 Q N -0.730 119.109 119.800 0.066 0.000 2.079 261 Q HA -0.222 4.119 4.340 0.000 0.000 0.200 261 Q C 2.029 178.078 176.000 0.081 0.000 0.974 261 Q CA 1.980 57.810 55.803 0.045 0.000 0.840 261 Q CB -0.592 28.176 28.738 0.050 0.000 0.898 261 Q HN 0.750 nan 8.270 nan 0.000 0.430 262 Y N -0.011 120.312 120.300 0.038 0.000 2.181 262 Y HA -0.187 4.364 4.550 0.000 0.000 0.288 262 Y C 1.999 177.949 175.900 0.084 0.000 1.146 262 Y CA 2.147 60.277 58.100 0.050 0.000 1.164 262 Y CB -0.403 38.097 38.460 0.067 0.000 0.982 262 Y HN 0.120 nan 8.280 nan 0.000 0.515 263 T N 1.209 115.871 114.554 0.180 0.000 2.777 263 T HA -0.154 4.196 4.350 0.000 0.000 0.266 263 T C 2.023 176.619 174.700 -0.174 0.000 1.040 263 T CA 1.662 63.818 62.100 0.094 0.000 1.141 263 T CB -0.540 68.458 68.868 0.217 0.000 0.868 263 T HN 0.309 nan 8.240 nan 0.000 0.444 264 L N 0.922 122.034 121.223 -0.186 0.000 2.127 264 L HA -0.107 4.234 4.340 0.000 0.000 0.211 264 L C 2.813 179.548 176.870 -0.225 0.000 1.089 264 L CA 1.031 55.712 54.840 -0.265 0.000 0.757 264 L CB -0.501 41.433 42.059 -0.208 0.000 0.899 264 L HN 0.170 nan 8.230 nan 0.000 0.434 265 E N -0.424 119.664 120.200 -0.187 0.000 2.106 265 E HA -0.163 4.187 4.350 0.000 0.000 0.192 265 E C 2.241 178.730 176.600 -0.186 0.000 0.984 265 E CA 1.050 57.346 56.400 -0.173 0.000 0.806 265 E CB -0.164 29.439 29.700 -0.162 0.000 0.750 265 E HN 0.394 nan 8.360 nan 0.000 0.458 266 M N 0.061 119.517 119.600 -0.239 0.000 2.200 266 M HA 0.003 4.483 4.480 0.000 0.000 0.265 266 M C 2.426 178.657 176.300 -0.114 0.000 1.066 266 M CA 0.849 56.055 55.300 -0.156 0.000 1.127 266 M CB -0.721 31.840 32.600 -0.064 0.000 1.379 266 M HN 0.066 nan 8.290 nan 0.000 0.420 267 I N 0.683 121.123 120.570 -0.217 0.000 2.226 267 I HA -0.276 3.894 4.170 0.000 0.000 0.245 267 I C 2.887 178.972 176.117 -0.055 0.000 1.100 267 I CA 1.702 62.860 61.300 -0.238 0.000 1.374 267 I CB -0.690 36.972 38.000 -0.563 0.000 1.057 267 I HN 0.328 nan 8.210 nan 0.000 0.413 268 K N 0.676 121.017 120.400 -0.099 0.000 2.147 268 K HA -0.153 4.167 4.320 0.000 0.000 0.205 268 K C 1.826 178.505 176.600 0.130 0.000 1.049 268 K CA 1.381 57.645 56.287 -0.039 0.000 0.936 268 K CB -0.995 31.405 32.500 -0.166 0.000 0.722 268 K HN 0.157 nan 8.250 nan 0.000 0.446 269 L N -0.509 120.744 121.223 0.051 0.000 2.109 269 L HA 0.091 4.431 4.340 0.000 0.000 0.207 269 L C 0.498 177.423 176.870 0.092 0.000 1.086 269 L CA 1.047 55.926 54.840 0.064 0.000 0.760 269 L CB 0.547 42.617 42.059 0.019 0.000 0.910 269 L HN 0.162 nan 8.230 nan 0.000 0.437 270 V N 0.705 120.680 119.914 0.101 0.000 2.558 270 V HA 0.201 4.321 4.120 0.000 0.000 0.261 270 V C -1.604 174.601 176.094 0.184 0.000 0.958 270 V CA -0.761 61.618 62.300 0.133 0.000 0.852 270 V CB 1.375 33.267 31.823 0.115 0.000 1.067 270 V HN 0.026 nan 8.190 nan 0.000 0.468 271 P HA -0.171 nan 4.420 nan 0.000 0.219 271 P C 0.539 178.138 177.300 0.499 0.000 1.146 271 P CA 1.196 64.522 63.100 0.376 0.000 0.808 271 P CB 0.285 32.204 31.700 0.364 0.000 0.779 272 H N 0.248 119.505 119.070 0.312 0.000 2.726 272 H HA 0.404 4.960 4.556 0.000 0.000 0.244 272 H C -0.658 174.899 175.328 0.382 0.000 1.669 272 H CA -0.476 55.805 56.048 0.388 0.000 1.293 272 H CB -1.104 28.788 29.762 0.217 0.000 1.640 272 H HN -0.118 nan 8.280 nan 0.000 0.553 273 N N 2.222 121.053 118.700 0.217 0.000 2.594 273 N HA 0.026 4.766 4.740 0.000 0.000 0.280 273 N C 0.546 175.855 175.510 -0.335 0.000 1.156 273 N CA -0.409 52.620 53.050 -0.035 0.000 0.831 273 N CB 0.966 39.446 38.487 -0.011 0.000 1.379 273 N HN 0.587 nan 8.380 nan 0.000 0.536 274 E N 1.218 120.988 120.200 -0.717 0.000 2.118 274 E HA -0.154 4.196 4.350 0.000 0.000 0.195 274 E C 0.742 177.070 176.600 -0.454 0.000 0.992 274 E CA 1.242 57.098 56.400 -0.908 0.000 0.804 274 E CB 0.324 29.627 29.700 -0.662 0.000 0.741 274 E HN 0.609 nan 8.360 nan 0.000 0.458 275 S N 0.296 115.753 115.700 -0.405 0.000 2.359 275 S HA -0.218 4.253 4.470 0.000 0.000 0.224 275 S C 2.027 176.081 174.600 -0.911 0.000 1.035 275 S CA 1.195 59.090 58.200 -0.509 0.000 1.018 275 S CB -0.273 62.669 63.200 -0.430 0.000 0.876 275 S HN 0.464 nan 8.310 nan 0.000 0.448 276 A N 0.383 122.535 122.820 -1.112 0.000 1.902 276 A HA -0.111 4.209 4.320 0.000 0.000 0.217 276 A C 1.861 179.020 177.584 -0.708 0.000 1.181 276 A CA 1.328 52.553 52.037 -1.353 0.000 0.623 276 A CB -1.057 17.367 19.000 -0.960 0.000 0.818 276 A HN 0.674 nan 8.150 nan 0.000 0.443 277 W N 0.400 121.454 121.300 -0.410 0.000 2.388 277 W HA -0.102 4.558 4.660 0.000 0.000 0.294 277 W C 2.077 178.541 176.519 -0.090 0.000 1.212 277 W CA 1.051 58.293 57.345 -0.171 0.000 1.271 277 W CB -0.238 29.139 29.460 -0.139 0.000 1.126 277 W HN 0.316 nan 8.180 nan 0.000 0.535 278 N N -0.873 117.829 118.700 0.003 0.000 2.244 278 N HA -0.210 4.530 4.740 0.000 0.000 0.183 278 N C 1.364 176.879 175.510 0.008 0.000 1.016 278 N CA 1.283 54.330 53.050 -0.005 0.000 0.866 278 N CB -0.987 37.460 38.487 -0.066 0.000 0.980 278 N HN 0.225 nan 8.380 nan 0.000 0.430 279 Y N 1.380 121.579 120.300 -0.169 0.000 2.133 279 Y HA -0.105 4.445 4.550 0.000 0.000 0.287 279 Y C 2.242 178.130 175.900 -0.020 0.000 1.134 279 Y CA 0.960 59.023 58.100 -0.063 0.000 1.133 279 Y CB -0.641 37.808 38.460 -0.019 0.000 0.987 279 Y HN -0.035 nan 8.280 nan 0.000 0.502 280 L N 1.292 122.517 121.223 0.004 0.000 2.013 280 L HA -0.241 4.099 4.340 0.000 0.000 0.212 280 L C 2.434 179.354 176.870 0.084 0.000 1.073 280 L CA 2.449 57.285 54.840 -0.006 0.000 0.753 280 L CB -0.995 41.051 42.059 -0.022 0.000 0.890 280 L HN 0.302 nan 8.230 nan 0.000 0.432 281 K N -1.141 119.381 120.400 0.204 0.000 2.097 281 K HA -0.092 4.228 4.320 0.000 0.000 0.205 281 K C 1.996 178.537 176.600 -0.099 0.000 1.050 281 K CA 1.133 57.432 56.287 0.020 0.000 0.938 281 K CB -0.541 31.889 32.500 -0.118 0.000 0.718 281 K HN 0.505 nan 8.250 nan 0.000 0.442 282 G N 2.127 110.849 108.800 -0.130 0.000 2.440 282 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 282 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 282 G C 1.447 176.194 174.900 -0.255 0.000 1.154 282 G CA 1.149 46.135 45.100 -0.189 0.000 0.767 282 G HN 0.538 nan 8.290 nan 0.000 0.552 283 I N -2.312 118.023 120.570 -0.391 0.000 3.564 283 I HA 0.316 4.486 4.170 0.000 0.000 0.294 283 I C 1.749 177.693 176.117 -0.288 0.000 1.289 283 I CA 0.600 61.596 61.300 -0.506 0.000 1.325 283 I CB 0.004 37.505 38.000 -0.832 0.000 1.039 283 I HN 0.107 nan 8.210 nan 0.000 0.474 284 L N 0.536 121.656 121.223 -0.171 0.000 2.685 284 L HA 0.088 4.428 4.340 0.000 0.000 0.235 284 L C 2.634 179.510 176.870 0.011 0.000 1.070 284 L CA 0.319 55.118 54.840 -0.068 0.000 0.888 284 L CB -0.286 41.731 42.059 -0.068 0.000 1.203 284 L HN 0.249 nan 8.230 nan 0.000 0.499 285 Q N 0.464 120.237 119.800 -0.045 0.000 2.112 285 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 285 Q C 0.835 176.832 176.000 -0.004 0.000 0.987 285 Q CA 2.203 57.982 55.803 -0.039 0.000 0.858 285 Q CB -0.323 28.369 28.738 -0.077 0.000 0.905 285 Q HN 0.373 nan 8.270 nan 0.000 0.420 286 D N 0.378 120.776 120.400 -0.005 0.000 2.277 286 D HA -0.046 4.594 4.640 0.000 0.000 0.208 286 D C 1.902 178.224 176.300 0.037 0.000 0.962 286 D CA 0.606 54.613 54.000 0.012 0.000 0.865 286 D CB 0.032 40.836 40.800 0.006 0.000 0.939 286 D HN 0.383 nan 8.370 nan 0.000 0.510 287 R N 0.395 120.938 120.500 0.071 0.000 2.153 287 R HA 0.194 4.534 4.340 0.000 0.000 0.218 287 R C 0.973 177.325 176.300 0.087 0.000 1.072 287 R CA 0.726 56.891 56.100 0.109 0.000 0.990 287 R CB -0.102 30.334 30.300 0.227 0.000 0.889 287 R HN 0.060 nan 8.270 nan 0.000 0.452 288 G N 1.494 110.355 108.800 0.102 0.000 3.199 288 G HA2 -0.117 3.843 3.960 0.000 0.000 0.680 288 G HA3 -0.117 3.843 3.960 0.000 0.000 0.680 288 G C 0.290 175.263 174.900 0.122 0.000 1.197 288 G CA -0.600 44.535 45.100 0.060 0.000 1.143 288 G HN 0.106 nan 8.290 nan 0.000 0.492 289 L N 1.436 122.735 121.223 0.127 0.000 2.127 289 L HA -0.148 4.192 4.340 0.000 0.000 0.211 289 L C 3.012 179.987 176.870 0.174 0.000 1.089 289 L CA 2.163 57.122 54.840 0.198 0.000 0.757 289 L CB -0.400 41.704 42.059 0.075 0.000 0.899 289 L HN 0.861 nan 8.230 nan 0.000 0.434 290 S N -0.634 115.104 115.700 0.064 0.000 2.603 290 S HA -0.088 4.382 4.470 0.000 0.000 0.229 290 S C 1.728 176.303 174.600 -0.043 0.000 0.972 290 S CA 0.300 58.517 58.200 0.028 0.000 0.935 290 S CB -0.260 62.947 63.200 0.013 0.000 0.769 290 S HN 0.411 nan 8.310 nan 0.000 0.536 291 R N -0.154 120.246 120.500 -0.166 0.000 2.334 291 R HA 0.212 4.552 4.340 0.000 0.000 0.220 291 R C -0.742 175.190 176.300 -0.614 0.000 0.917 291 R CA 0.157 56.018 56.100 -0.399 0.000 1.073 291 R CB 0.070 30.049 30.300 -0.535 0.000 1.056 291 R HN 0.489 nan 8.270 nan 0.000 0.506 292 Y N 0.185 120.504 120.300 0.032 0.000 2.747 292 Y HA 0.248 4.798 4.550 0.000 0.000 0.362 292 Y C -1.612 174.305 175.900 0.028 0.000 1.026 292 Y CA -2.832 55.287 58.100 0.031 0.000 1.135 292 Y CB 0.864 39.349 38.460 0.042 0.000 1.175 292 Y HN -0.033 nan 8.280 nan 0.000 0.643 293 P HA -0.223 nan 4.420 nan 0.000 0.217 293 P C 0.679 178.023 177.300 0.074 0.000 1.151 293 P CA 1.628 64.771 63.100 0.071 0.000 0.849 293 P CB 0.566 32.289 31.700 0.038 0.000 0.787 294 N N -0.434 118.315 118.700 0.082 0.000 2.331 294 N HA -0.081 4.659 4.740 0.000 0.000 0.180 294 N C 1.809 177.346 175.510 0.045 0.000 1.019 294 N CA 0.434 53.517 53.050 0.056 0.000 0.881 294 N CB -0.931 37.586 38.487 0.051 0.000 0.972 294 N HN 0.146 nan 8.380 nan 0.000 0.435 295 L N 0.937 122.203 121.223 0.073 0.000 2.027 295 L HA -0.030 4.310 4.340 0.000 0.000 0.206 295 L C 2.030 178.909 176.870 0.014 0.000 1.074 295 L CA 1.127 55.985 54.840 0.031 0.000 0.745 295 L CB -0.885 41.217 42.059 0.072 0.000 0.898 295 L HN 0.053 nan 8.230 nan 0.000 0.433 296 L N 0.163 121.415 121.223 0.048 0.000 1.990 296 L HA -0.250 4.091 4.340 0.000 0.000 0.213 296 L C 2.233 179.109 176.870 0.009 0.000 1.072 296 L CA 1.969 56.820 54.840 0.018 0.000 0.755 296 L CB -1.278 40.798 42.059 0.028 0.000 0.889 296 L HN 0.413 nan 8.230 nan 0.000 0.432 297 N N -0.570 118.144 118.700 0.022 0.000 2.188 297 N HA -0.170 4.570 4.740 0.000 0.000 0.184 297 N C 1.804 177.317 175.510 0.006 0.000 1.018 297 N CA 1.402 54.464 53.050 0.020 0.000 0.858 297 N CB -0.183 38.319 38.487 0.025 0.000 0.989 297 N HN 0.613 nan 8.380 nan 0.000 0.426 298 Q N 0.443 120.238 119.800 -0.007 0.000 2.167 298 Q HA 0.024 4.364 4.340 0.000 0.000 0.202 298 Q C 2.129 178.110 176.000 -0.033 0.000 0.970 298 Q CA 0.704 56.491 55.803 -0.025 0.000 0.855 298 Q CB 0.050 28.762 28.738 -0.042 0.000 0.911 298 Q HN 0.365 nan 8.270 nan 0.000 0.438 299 L N 0.031 121.234 121.223 -0.033 0.000 2.068 299 L HA -0.139 4.201 4.340 0.000 0.000 0.204 299 L C 2.189 179.063 176.870 0.007 0.000 1.076 299 L CA 0.711 55.541 54.840 -0.017 0.000 0.753 299 L CB -0.310 41.723 42.059 -0.043 0.000 0.910 299 L HN 0.243 nan 8.230 nan 0.000 0.439 300 L N -0.183 121.043 121.223 0.005 0.000 2.187 300 L HA -0.244 4.096 4.340 0.000 0.000 0.213 300 L C 1.750 178.634 176.870 0.024 0.000 1.100 300 L CA 0.927 55.778 54.840 0.020 0.000 0.765 300 L CB -0.513 41.565 42.059 0.032 0.000 0.904 300 L HN 0.328 nan 8.230 nan 0.000 0.437 301 D N -0.498 119.912 120.400 0.018 0.000 2.347 301 D HA -0.012 4.628 4.640 0.000 0.000 0.213 301 D C 2.212 178.531 176.300 0.032 0.000 0.985 301 D CA 0.711 54.723 54.000 0.020 0.000 0.879 301 D CB 0.315 41.120 40.800 0.008 0.000 0.919 301 D HN 0.344 nan 8.370 nan 0.000 0.526 302 L N 0.120 121.365 121.223 0.035 0.000 2.307 302 L HA 0.021 4.361 4.340 0.000 0.000 0.211 302 L C 2.413 179.353 176.870 0.116 0.000 1.099 302 L CA 0.261 55.144 54.840 0.072 0.000 0.816 302 L CB -0.077 42.012 42.059 0.051 0.000 0.952 302 L HN -0.090 nan 8.230 nan 0.000 0.455 303 Q N 0.442 120.284 119.800 0.070 0.000 2.133 303 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 303 Q C -0.394 175.636 176.000 0.050 0.000 0.991 303 Q CA 2.113 57.945 55.803 0.049 0.000 0.867 303 Q CB -0.801 27.951 28.738 0.023 0.000 0.911 303 Q HN 0.377 nan 8.270 nan 0.000 0.417 304 P HA -0.196 nan 4.420 nan 0.000 0.215 304 P C 1.270 178.595 177.300 0.042 0.000 1.163 304 P CA 2.359 65.484 63.100 0.042 0.000 0.894 304 P CB -0.012 31.716 31.700 0.046 0.000 0.791 305 S N -2.739 113.008 115.700 0.079 0.000 2.694 305 S HA 0.007 4.477 4.470 0.000 0.000 0.225 305 S C 1.306 175.904 174.600 -0.004 0.000 1.012 305 S CA -0.038 58.174 58.200 0.019 0.000 0.896 305 S CB -1.410 61.786 63.200 -0.007 0.000 0.838 305 S HN 0.110 nan 8.310 nan 0.000 0.604 306 H N 2.344 121.442 119.070 0.046 0.000 3.068 306 H HA 0.529 5.085 4.556 0.000 0.000 0.297 306 H C 0.518 175.903 175.328 0.094 0.000 1.135 306 H CA 0.180 56.275 56.048 0.078 0.000 1.207 306 H CB -0.756 29.062 29.762 0.094 0.000 1.307 306 H HN 0.321 nan 8.280 nan 0.000 0.624 307 S N 0.917 116.692 115.700 0.124 0.000 2.600 307 S HA 0.476 4.946 4.470 0.000 0.000 0.265 307 S C 0.233 174.862 174.600 0.048 0.000 1.325 307 S CA 0.039 58.277 58.200 0.063 0.000 1.002 307 S CB 0.379 63.583 63.200 0.007 0.000 0.921 307 S HN 0.619 nan 8.310 nan 0.000 0.554 308 S N 1.483 117.159 115.700 -0.040 0.000 2.622 308 S HA 0.385 4.855 4.470 0.000 0.000 0.275 308 S C -2.701 171.734 174.600 -0.275 0.000 1.112 308 S CA -0.865 57.283 58.200 -0.087 0.000 0.837 308 S CB 1.093 64.313 63.200 0.032 0.000 1.082 308 S HN 0.455 nan 8.310 nan 0.000 0.456 309 P HA -0.117 nan 4.420 nan 0.000 0.218 309 P C 1.093 178.123 177.300 -0.451 0.000 1.148 309 P CA 1.332 64.184 63.100 -0.412 0.000 0.822 309 P CB -0.312 31.160 31.700 -0.381 0.000 0.784 310 Y N -0.164 119.894 120.300 -0.404 0.000 2.181 310 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 310 Y C 2.866 178.170 175.900 -0.992 0.000 1.146 310 Y CA 0.258 57.953 58.100 -0.675 0.000 1.164 310 Y CB -1.027 36.823 38.460 -1.017 0.000 0.982 310 Y HN -0.135 nan 8.280 nan 0.000 0.515 311 L N -0.092 120.519 121.223 -1.021 0.000 2.017 311 L HA -0.225 4.115 4.340 0.000 0.000 0.208 311 L C 2.117 178.766 176.870 -0.369 0.000 1.073 311 L CA 1.135 55.429 54.840 -0.910 0.000 0.745 311 L CB -0.336 41.443 42.059 -0.467 0.000 0.894 311 L HN 0.212 nan 8.230 nan 0.000 0.432 312 I N 0.569 120.955 120.570 -0.306 0.000 2.208 312 I HA -0.273 3.897 4.170 0.000 0.000 0.245 312 I C 2.895 178.877 176.117 -0.226 0.000 1.097 312 I CA 1.581 62.740 61.300 -0.235 0.000 1.363 312 I CB -1.978 35.851 38.000 -0.285 0.000 1.051 312 I HN 0.326 nan 8.210 nan 0.000 0.413 313 A N 0.545 123.215 122.820 -0.250 0.000 1.902 313 A HA -0.247 4.073 4.320 0.000 0.000 0.217 313 A C 2.369 179.945 177.584 -0.013 0.000 1.181 313 A CA 1.365 53.318 52.037 -0.139 0.000 0.623 313 A CB -1.148 17.880 19.000 0.047 0.000 0.818 313 A HN 0.371 nan 8.150 nan 0.000 0.443 314 F N 0.409 120.268 119.950 -0.152 0.000 2.095 314 F HA -0.186 4.341 4.527 0.000 0.000 0.298 314 F C 2.027 177.767 175.800 -0.101 0.000 1.104 314 F CA 1.729 59.690 58.000 -0.065 0.000 1.232 314 F CB -0.117 38.872 39.000 -0.017 0.000 0.987 314 F HN 0.148 nan 8.300 nan 0.000 0.475 315 L N -0.788 120.502 121.223 0.112 0.000 2.046 315 L HA -0.251 4.089 4.340 0.000 0.000 0.208 315 L C 2.299 179.032 176.870 -0.227 0.000 1.077 315 L CA 0.961 55.722 54.840 -0.132 0.000 0.747 315 L CB -0.900 41.060 42.059 -0.165 0.000 0.896 315 L HN 0.010 nan 8.230 nan 0.000 0.432 316 V N -0.183 119.701 119.914 -0.050 0.000 2.287 316 V HA -0.310 3.810 4.120 0.000 0.000 0.248 316 V C 2.133 178.255 176.094 0.048 0.000 1.053 316 V CA 1.996 64.334 62.300 0.064 0.000 1.027 316 V CB -0.579 31.263 31.823 0.032 0.000 0.646 316 V HN 0.446 nan 8.190 nan 0.000 0.447 317 D N -0.026 120.361 120.400 -0.020 0.000 2.117 317 D HA -0.117 4.523 4.640 0.000 0.000 0.197 317 D C 2.086 178.350 176.300 -0.061 0.000 0.987 317 D CA 1.301 55.266 54.000 -0.058 0.000 0.829 317 D CB -0.210 40.480 40.800 -0.184 0.000 0.961 317 D HN 0.406 nan 8.370 nan 0.000 0.460 318 I N -0.009 120.506 120.570 -0.091 0.000 2.179 318 I HA -0.303 3.867 4.170 0.000 0.000 0.242 318 I C 2.249 178.359 176.117 -0.012 0.000 1.088 318 I CA 1.126 62.391 61.300 -0.060 0.000 1.357 318 I CB -0.387 37.559 38.000 -0.090 0.000 1.051 318 I HN 0.062 nan 8.210 nan 0.000 0.409 319 Y N 0.633 120.945 120.300 0.021 0.000 2.165 319 Y HA -0.303 4.247 4.550 0.000 0.000 0.286 319 Y C 2.737 178.611 175.900 -0.043 0.000 1.155 319 Y CA 1.257 59.350 58.100 -0.012 0.000 1.164 319 Y CB -0.195 38.256 38.460 -0.016 0.000 0.978 319 Y HN 0.240 nan 8.280 nan 0.000 0.513 320 E N 0.435 120.714 120.200 0.131 0.000 2.106 320 E HA -0.256 4.094 4.350 0.000 0.000 0.192 320 E C 1.670 178.283 176.600 0.022 0.000 0.984 320 E CA 1.343 57.779 56.400 0.060 0.000 0.806 320 E CB -0.091 29.654 29.700 0.076 0.000 0.750 320 E HN 0.335 nan 8.360 nan 0.000 0.458 321 D N -0.093 120.322 120.400 0.026 0.000 2.144 321 D HA -0.156 4.484 4.640 0.000 0.000 0.199 321 D C 1.974 178.276 176.300 0.004 0.000 0.984 321 D CA 1.105 55.114 54.000 0.015 0.000 0.834 321 D CB 0.007 40.816 40.800 0.014 0.000 0.955 321 D HN 0.224 nan 8.370 nan 0.000 0.465 322 M N -0.487 119.123 119.600 0.017 0.000 2.067 322 M HA -0.139 4.341 4.480 0.000 0.000 0.260 322 M C 2.352 178.618 176.300 -0.057 0.000 1.069 322 M CA 1.131 56.434 55.300 0.005 0.000 1.117 322 M CB -0.294 32.340 32.600 0.057 0.000 1.334 322 M HN 0.072 nan 8.290 nan 0.000 0.407 323 L N -0.439 120.703 121.223 -0.134 0.000 2.081 323 L HA -0.243 4.097 4.340 0.000 0.000 0.212 323 L C 2.300 179.031 176.870 -0.233 0.000 1.080 323 L CA 1.246 55.885 54.840 -0.335 0.000 0.754 323 L CB -0.725 40.867 42.059 -0.777 0.000 0.893 323 L HN 0.301 nan 8.230 nan 0.000 0.433 324 E N 0.359 120.505 120.200 -0.091 0.000 2.153 324 E HA -0.126 4.224 4.350 0.000 0.000 0.194 324 E C 0.831 177.440 176.600 0.014 0.000 0.988 324 E CA 0.780 57.199 56.400 0.031 0.000 0.811 324 E CB 0.099 29.825 29.700 0.044 0.000 0.746 324 E HN 0.367 nan 8.360 nan 0.000 0.466 325 N N 0.858 119.551 118.700 -0.011 0.000 2.920 325 N HA 0.028 4.768 4.740 0.000 0.000 0.310 325 N C -0.596 174.906 175.510 -0.014 0.000 1.384 325 N CA 0.697 53.742 53.050 -0.008 0.000 1.083 325 N CB 0.462 38.942 38.487 -0.012 0.000 1.389 325 N HN 0.207 nan 8.380 nan 0.000 0.521 326 Q N -0.468 119.324 119.800 -0.013 0.000 2.383 326 Q HA -0.220 4.120 4.340 0.000 0.000 0.370 326 Q C 0.959 176.948 176.000 -0.019 0.000 1.315 326 Q CA 1.144 56.939 55.803 -0.013 0.000 1.158 326 Q CB -2.855 25.882 28.738 -0.001 0.000 1.352 326 Q HN 0.731 nan 8.270 nan 0.000 0.346 327 C N -0.536 118.746 119.300 -0.030 0.000 2.711 327 C HA 0.727 5.187 4.460 0.000 0.000 0.306 327 C C 0.186 175.162 174.990 -0.022 0.000 1.479 327 C CA -0.652 58.352 59.018 -0.023 0.000 2.271 327 C CB 0.907 28.636 27.740 -0.019 0.000 2.155 327 C HN 0.721 nan 8.230 nan 0.000 0.674 328 D N 1.558 121.948 120.400 -0.016 0.000 2.256 328 D HA 0.296 4.936 4.640 0.000 0.000 0.250 328 D C 0.060 176.347 176.300 -0.023 0.000 1.093 328 D CA 0.556 54.547 54.000 -0.016 0.000 0.882 328 D CB 0.266 41.060 40.800 -0.010 0.000 1.185 328 D HN 0.663 nan 8.370 nan 0.000 0.437 329 N N 1.592 120.276 118.700 -0.026 0.000 2.861 329 N HA -0.194 4.546 4.740 0.000 0.000 0.247 329 N C 1.025 176.505 175.510 -0.050 0.000 1.117 329 N CA 0.431 53.460 53.050 -0.035 0.000 0.703 329 N CB -0.907 37.559 38.487 -0.036 0.000 1.052 329 N HN 0.539 nan 8.380 nan 0.000 0.555 330 K N 1.079 121.451 120.400 -0.047 0.000 2.052 330 K HA -0.263 4.058 4.320 0.000 0.000 0.215 330 K C 1.650 178.210 176.600 -0.067 0.000 1.053 330 K CA 2.299 58.548 56.287 -0.063 0.000 0.934 330 K CB -0.055 32.419 32.500 -0.043 0.000 0.717 330 K HN 0.231 nan 8.250 nan 0.000 0.450 331 E N 0.559 120.732 120.200 -0.045 0.000 2.204 331 E HA -0.178 4.172 4.350 0.000 0.000 0.195 331 E C 1.385 177.946 176.600 -0.065 0.000 0.990 331 E CA 1.714 58.089 56.400 -0.043 0.000 0.821 331 E CB -0.131 29.552 29.700 -0.028 0.000 0.750 331 E HN 0.406 nan 8.360 nan 0.000 0.477 332 D N -1.087 119.269 120.400 -0.074 0.000 2.162 332 D HA -0.069 4.571 4.640 0.000 0.000 0.203 332 D C 1.639 177.847 176.300 -0.154 0.000 0.967 332 D CA 0.716 54.660 54.000 -0.093 0.000 0.840 332 D CB 0.093 40.849 40.800 -0.074 0.000 0.972 332 D HN 0.133 nan 8.370 nan 0.000 0.482 333 I N 0.671 121.140 120.570 -0.168 0.000 2.252 333 I HA -0.145 4.025 4.170 0.000 0.000 0.245 333 I C 2.314 178.254 176.117 -0.295 0.000 1.102 333 I CA 0.581 61.717 61.300 -0.274 0.000 1.385 333 I CB -1.085 36.811 38.000 -0.172 0.000 1.064 333 I HN 0.219 nan 8.210 nan 0.000 0.414 334 L N 1.717 122.837 121.223 -0.173 0.000 2.043 334 L HA -0.229 4.111 4.340 0.000 0.000 0.212 334 L C 2.109 178.907 176.870 -0.121 0.000 1.075 334 L CA 1.954 56.725 54.840 -0.114 0.000 0.752 334 L CB -0.991 41.039 42.059 -0.049 0.000 0.891 334 L HN 0.247 nan 8.230 nan 0.000 0.432 335 N N -0.162 118.460 118.700 -0.130 0.000 2.244 335 N HA -0.166 4.574 4.740 0.000 0.000 0.183 335 N C 1.744 177.162 175.510 -0.154 0.000 1.016 335 N CA 1.311 54.293 53.050 -0.113 0.000 0.866 335 N CB -0.125 38.306 38.487 -0.093 0.000 0.980 335 N HN 0.515 nan 8.380 nan 0.000 0.430 336 K N 0.859 121.096 120.400 -0.271 0.000 2.097 336 K HA 0.033 4.353 4.320 0.000 0.000 0.205 336 K C 2.112 178.559 176.600 -0.255 0.000 1.050 336 K CA 1.029 57.107 56.287 -0.348 0.000 0.938 336 K CB -0.016 32.051 32.500 -0.722 0.000 0.718 336 K HN 0.088 nan 8.250 nan 0.000 0.442 337 A N 1.610 124.280 122.820 -0.249 0.000 1.855 337 A HA -0.119 4.201 4.320 0.000 0.000 0.215 337 A C 2.138 179.716 177.584 -0.010 0.000 1.191 337 A CA 1.162 53.197 52.037 -0.004 0.000 0.613 337 A CB -0.759 18.261 19.000 0.033 0.000 0.829 337 A HN 0.136 nan 8.150 nan 0.000 0.442 338 L N -0.553 120.648 121.223 -0.036 0.000 2.043 338 L HA -0.245 4.095 4.340 0.000 0.000 0.212 338 L C 3.145 179.995 176.870 -0.032 0.000 1.075 338 L CA 1.896 56.721 54.840 -0.025 0.000 0.752 338 L CB -1.070 40.972 42.059 -0.029 0.000 0.891 338 L HN 0.641 nan 8.230 nan 0.000 0.432 339 E N 0.644 120.817 120.200 -0.046 0.000 2.077 339 E HA -0.191 4.160 4.350 0.000 0.000 0.193 339 E C 2.058 178.630 176.600 -0.048 0.000 0.989 339 E CA 1.567 57.941 56.400 -0.043 0.000 0.800 339 E CB -0.805 28.866 29.700 -0.048 0.000 0.746 339 E HN 0.539 nan 8.360 nan 0.000 0.452 340 L N -0.416 120.782 121.223 -0.042 0.000 2.109 340 L HA -0.113 4.227 4.340 0.000 0.000 0.207 340 L C 2.828 179.600 176.870 -0.163 0.000 1.086 340 L CA 0.937 55.730 54.840 -0.079 0.000 0.760 340 L CB -0.306 41.739 42.059 -0.024 0.000 0.910 340 L HN 0.449 nan 8.230 nan 0.000 0.437 341 C N -0.118 119.115 119.300 -0.112 0.000 2.432 341 C HA -0.165 4.295 4.460 0.000 0.000 0.277 341 C C 2.774 177.717 174.990 -0.078 0.000 1.249 341 C CA 0.950 59.905 59.018 -0.105 0.000 1.725 341 C CB -0.496 27.261 27.740 0.028 0.000 2.028 341 C HN 0.499 nan 8.230 nan 0.000 0.477 342 E N 0.970 121.143 120.200 -0.044 0.000 2.150 342 E HA -0.091 4.259 4.350 0.000 0.000 0.193 342 E C 1.817 178.386 176.600 -0.052 0.000 0.985 342 E CA 1.156 57.543 56.400 -0.022 0.000 0.814 342 E CB -0.387 29.304 29.700 -0.016 0.000 0.752 342 E HN 0.616 nan 8.360 nan 0.000 0.466 343 I N -0.127 120.388 120.570 -0.092 0.000 2.315 343 I HA -0.236 3.934 4.170 0.000 0.000 0.248 343 I C 2.149 178.178 176.117 -0.147 0.000 1.117 343 I CA 0.657 61.896 61.300 -0.103 0.000 1.404 343 I CB -0.180 37.755 38.000 -0.109 0.000 1.071 343 I HN 0.143 nan 8.210 nan 0.000 0.419 344 L N 0.456 121.523 121.223 -0.261 0.000 2.056 344 L HA -0.162 4.178 4.340 0.000 0.000 0.207 344 L C 2.842 179.628 176.870 -0.141 0.000 1.078 344 L CA 1.345 55.944 54.840 -0.403 0.000 0.749 344 L CB -0.569 40.837 42.059 -1.089 0.000 0.901 344 L HN 0.215 nan 8.230 nan 0.000 0.433 345 A N -0.317 122.496 122.820 -0.012 0.000 1.873 345 A HA -0.180 4.140 4.320 0.000 0.000 0.215 345 A C 2.470 180.100 177.584 0.077 0.000 1.186 345 A CA 1.800 53.924 52.037 0.145 0.000 0.616 345 A CB -0.371 18.728 19.000 0.164 0.000 0.823 345 A HN 0.210 nan 8.150 nan 0.000 0.442 346 K N -1.131 119.284 120.400 0.025 0.000 2.243 346 K HA 0.021 4.341 4.320 0.000 0.000 0.201 346 K C 1.790 178.391 176.600 0.001 0.000 1.051 346 K CA 1.447 57.742 56.287 0.014 0.000 0.970 346 K CB 0.103 32.605 32.500 0.002 0.000 0.755 346 K HN 0.958 nan 8.250 nan 0.000 0.465 347 E N -2.334 117.855 120.200 -0.019 0.000 2.640 347 E HA 0.198 4.548 4.350 0.000 0.000 0.197 347 E C 1.441 178.017 176.600 -0.040 0.000 0.925 347 E CA -0.368 56.016 56.400 -0.026 0.000 1.604 347 E CB -0.394 29.287 29.700 -0.032 0.000 1.769 347 E HN 0.167 nan 8.360 nan 0.000 0.965 348 K N 0.454 120.813 120.400 -0.069 0.000 2.211 348 K HA 0.225 4.545 4.320 0.000 0.000 0.201 348 K C 0.314 176.873 176.600 -0.068 0.000 1.052 348 K CA 1.371 57.602 56.287 -0.093 0.000 0.973 348 K CB 0.202 32.611 32.500 -0.153 0.000 0.766 348 K HN 0.326 nan 8.250 nan 0.000 0.466 349 D N 0.345 120.734 120.400 -0.019 0.000 2.997 349 D HA 0.022 4.662 4.640 0.000 0.000 0.362 349 D C 0.715 177.126 176.300 0.185 0.000 1.298 349 D CA 0.080 54.139 54.000 0.099 0.000 0.756 349 D CB 0.244 41.170 40.800 0.209 0.000 1.216 349 D HN 0.063 nan 8.370 nan 0.000 0.496 350 T N -1.641 112.976 114.554 0.106 0.000 2.778 350 T HA -0.219 4.131 4.350 0.000 0.000 0.269 350 T C 2.048 176.818 174.700 0.117 0.000 1.050 350 T CA 0.708 62.873 62.100 0.108 0.000 1.137 350 T CB -0.310 68.593 68.868 0.058 0.000 0.860 350 T HN 0.416 nan 8.240 nan 0.000 0.468 351 I N 0.247 120.879 120.570 0.103 0.000 2.567 351 I HA -0.022 4.149 4.170 0.000 0.000 0.257 351 I C 2.194 178.362 176.117 0.084 0.000 1.184 351 I CA 1.007 62.354 61.300 0.077 0.000 1.451 351 I CB -0.020 38.015 38.000 0.059 0.000 1.089 351 I HN 0.135 nan 8.210 nan 0.000 0.441 352 R N 0.064 120.655 120.500 0.151 0.000 2.552 352 R HA 0.055 4.395 4.340 0.000 0.000 0.314 352 R C 1.698 178.124 176.300 0.210 0.000 1.041 352 R CA -0.165 56.005 56.100 0.117 0.000 1.076 352 R CB 0.212 30.536 30.300 0.040 0.000 1.290 352 R HN 0.212 nan 8.270 nan 0.000 0.563 353 K N 1.716 122.245 120.400 0.215 0.000 2.032 353 K HA -0.271 4.049 4.320 0.000 0.000 0.218 353 K C 1.029 177.736 176.600 0.177 0.000 1.054 353 K CA 2.091 58.503 56.287 0.209 0.000 0.941 353 K CB 0.130 32.706 32.500 0.126 0.000 0.720 353 K HN 0.220 nan 8.250 nan 0.000 0.449 354 E N -1.110 119.161 120.200 0.119 0.000 2.204 354 E HA -0.198 4.152 4.350 0.000 0.000 0.194 354 E C 1.807 178.479 176.600 0.121 0.000 0.989 354 E CA 1.024 57.483 56.400 0.098 0.000 0.824 354 E CB -0.140 29.591 29.700 0.053 0.000 0.756 354 E HN 0.435 nan 8.360 nan 0.000 0.477 355 Y N -0.362 119.908 120.300 -0.050 0.000 2.184 355 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 355 Y C 1.495 177.362 175.900 -0.055 0.000 1.129 355 Y CA 1.353 59.381 58.100 -0.120 0.000 1.144 355 Y CB -0.427 37.811 38.460 -0.369 0.000 0.995 355 Y HN 0.039 nan 8.280 nan 0.000 0.513 356 W N 0.785 122.086 121.300 0.002 0.000 2.363 356 W HA -0.135 4.525 4.660 0.000 0.000 0.296 356 W C 2.432 178.887 176.519 -0.106 0.000 1.212 356 W CA 0.894 58.167 57.345 -0.120 0.000 1.260 356 W CB -0.127 29.334 29.460 0.002 0.000 1.131 356 W HN -0.149 nan 8.180 nan 0.000 0.530 357 R N -0.441 120.166 120.500 0.178 0.000 2.092 357 R HA -0.195 4.145 4.340 0.000 0.000 0.231 357 R C 1.995 178.334 176.300 0.065 0.000 1.119 357 R CA 1.597 57.762 56.100 0.109 0.000 0.970 357 R CB -1.354 29.008 30.300 0.103 0.000 0.864 357 R HN 0.384 nan 8.270 nan 0.000 0.440 358 Y N 1.556 121.805 120.300 -0.084 0.000 2.200 358 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 358 Y C 2.056 177.861 175.900 -0.158 0.000 1.137 358 Y CA 1.104 59.135 58.100 -0.115 0.000 1.163 358 Y CB -0.213 38.171 38.460 -0.128 0.000 0.988 358 Y HN -0.164 nan 8.280 nan 0.000 0.518 359 I N 0.838 121.136 120.570 -0.453 0.000 2.226 359 I HA -0.210 3.960 4.170 0.000 0.000 0.245 359 I C 2.695 178.670 176.117 -0.237 0.000 1.100 359 I CA 1.555 62.567 61.300 -0.479 0.000 1.374 359 I CB -1.984 35.830 38.000 -0.310 0.000 1.057 359 I HN 0.446 nan 8.210 nan 0.000 0.413 360 G N 0.886 109.628 108.800 -0.096 0.000 2.459 360 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 360 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 360 G C 1.865 176.719 174.900 -0.078 0.000 1.183 360 G CA 0.485 45.558 45.100 -0.044 0.000 0.776 360 G HN 0.314 nan 8.290 nan 0.000 0.552 361 R N 0.348 120.793 120.500 -0.092 0.000 2.091 361 R HA -0.067 4.273 4.340 0.000 0.000 0.238 361 R C 3.003 179.224 176.300 -0.131 0.000 1.136 361 R CA 1.479 57.530 56.100 -0.083 0.000 0.959 361 R CB -0.469 29.803 30.300 -0.047 0.000 0.856 361 R HN 0.329 nan 8.270 nan 0.000 0.437 362 S N 1.285 116.839 115.700 -0.243 0.000 2.368 362 S HA -0.095 4.375 4.470 0.000 0.000 0.225 362 S C 2.016 176.514 174.600 -0.171 0.000 1.030 362 S CA 1.055 59.100 58.200 -0.259 0.000 0.999 362 S CB -0.197 62.742 63.200 -0.436 0.000 0.844 362 S HN 0.220 nan 8.310 nan 0.000 0.459 363 L N 1.129 122.284 121.223 -0.113 0.000 2.046 363 L HA -0.170 4.170 4.340 0.000 0.000 0.208 363 L C 2.887 179.757 176.870 0.001 0.000 1.077 363 L CA 1.321 56.160 54.840 -0.003 0.000 0.747 363 L CB -0.510 41.583 42.059 0.056 0.000 0.896 363 L HN 0.374 nan 8.230 nan 0.000 0.432 364 Q N -0.149 119.635 119.800 -0.027 0.000 2.016 364 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 364 Q C 2.348 178.317 176.000 -0.051 0.000 0.978 364 Q CA 2.011 57.803 55.803 -0.019 0.000 0.833 364 Q CB -0.023 28.703 28.738 -0.022 0.000 0.895 364 Q HN 0.583 nan 8.270 nan 0.000 0.427 365 S N -0.510 115.143 115.700 -0.077 0.000 2.547 365 S HA -0.070 4.400 4.470 0.000 0.000 0.235 365 S C 1.639 176.160 174.600 -0.131 0.000 0.980 365 S CA 1.206 59.356 58.200 -0.083 0.000 0.941 365 S CB -0.083 63.072 63.200 -0.074 0.000 0.763 365 S HN 0.348 nan 8.310 nan 0.000 0.532 366 K N 0.272 120.539 120.400 -0.221 0.000 2.367 366 K HA 0.300 4.620 4.320 0.000 0.000 0.195 366 K C 0.403 176.667 176.600 -0.560 0.000 1.060 366 K CA 0.356 56.396 56.287 -0.412 0.000 1.022 366 K CB -0.422 31.738 32.500 -0.567 0.000 0.894 366 K HN 0.818 nan 8.250 nan 0.000 0.540 367 H N -0.126 118.927 119.070 -0.028 0.000 2.439 367 H HA 0.533 5.089 4.556 0.000 0.000 0.228 367 H C -1.020 174.293 175.328 -0.025 0.000 1.423 367 H CA -0.372 55.661 56.048 -0.024 0.000 1.386 367 H CB 1.145 30.892 29.762 -0.024 0.000 1.641 367 H HN 0.221 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.731 115.700 0.052 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.215 58.200 0.026 0.000 1.107 368 S CB 0.000 63.205 63.200 0.008 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517