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 1kzo_1_A 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 SKHSRESDIP ASV 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 0.000 175.811 175.800 0.018 0.000 0.967 55 F CA 0.000 58.008 58.000 0.013 0.000 1.383 55 F CB 0.000 39.006 39.000 0.010 0.000 1.145 56 L N 2.231 123.593 121.223 0.233 0.000 2.282 56 L HA 0.379 4.719 4.340 0.000 0.000 0.287 56 L C 0.243 177.230 176.870 0.195 0.000 1.075 56 L CA 0.075 55.000 54.840 0.141 0.000 0.839 56 L CB 0.574 42.669 42.059 0.060 0.000 1.219 56 L HN 0.307 nan 8.230 nan 0.000 0.434 57 S N 3.830 119.618 115.700 0.147 0.000 2.563 57 S HA 0.002 4.472 4.470 0.000 0.000 0.284 57 S C 1.386 176.041 174.600 0.092 0.000 1.331 57 S CA -0.345 57.918 58.200 0.104 0.000 1.047 57 S CB 0.364 63.599 63.200 0.059 0.000 0.859 57 S HN 0.744 nan 8.310 nan 0.000 0.514 58 L N 2.484 123.668 121.223 -0.065 0.000 2.265 58 L HA -0.032 4.308 4.340 0.000 0.000 0.215 58 L C 0.730 177.364 176.870 -0.394 0.000 1.117 58 L CA 1.838 56.438 54.840 -0.401 0.000 0.782 58 L CB -0.673 41.222 42.059 -0.273 0.000 0.914 58 L HN 0.737 nan 8.230 nan 0.000 0.441 59 D N -0.894 119.418 120.400 -0.146 0.000 2.398 59 D HA 0.016 4.656 4.640 0.000 0.000 0.210 59 D C 0.814 177.106 176.300 -0.013 0.000 1.094 59 D CA 0.074 54.024 54.000 -0.084 0.000 0.839 59 D CB 0.638 41.410 40.800 -0.047 0.000 0.963 59 D HN 0.082 nan 8.370 nan 0.000 0.506 60 S N 2.362 118.084 115.700 0.036 0.000 2.549 60 S HA 0.038 4.508 4.470 0.000 0.000 0.286 60 S C -1.041 173.610 174.600 0.085 0.000 1.314 60 S CA -0.993 57.249 58.200 0.071 0.000 1.062 60 S CB 1.234 64.498 63.200 0.106 0.000 0.865 60 S HN -0.023 nan 8.310 nan 0.000 0.498 61 P HA -0.061 nan 4.420 nan 0.000 0.220 61 P C 0.895 178.231 177.300 0.060 0.000 1.148 61 P CA 1.168 64.298 63.100 0.050 0.000 0.803 61 P CB -0.415 31.302 31.700 0.028 0.000 0.782 62 T N -5.302 109.284 114.554 0.055 0.000 3.163 62 T HA 0.052 4.402 4.350 0.000 0.000 0.252 62 T C 0.424 175.143 174.700 0.031 0.000 1.056 62 T CA -0.727 61.390 62.100 0.027 0.000 0.947 62 T CB -1.239 67.625 68.868 -0.006 0.000 1.016 62 T HN -0.038 nan 8.240 nan 0.000 0.554 63 Y N 2.082 122.363 120.300 -0.031 0.000 2.610 63 Y HA 0.393 4.944 4.550 0.000 0.000 0.332 63 Y C -0.491 175.379 175.900 -0.051 0.000 1.201 63 Y CA -0.410 57.664 58.100 -0.042 0.000 1.465 63 Y CB 0.429 38.876 38.460 -0.023 0.000 1.283 63 Y HN 0.034 nan 8.280 nan 0.000 0.563 64 V N 7.678 127.125 119.914 -0.777 0.000 2.680 64 V HA 0.272 4.392 4.120 0.000 0.000 0.309 64 V C -0.143 175.484 176.094 -0.779 0.000 1.052 64 V CA -1.319 60.648 62.300 -0.555 0.000 0.908 64 V CB 1.764 33.371 31.823 -0.359 0.000 1.001 64 V HN 0.712 nan 8.190 nan 0.000 0.431 65 L N 2.941 123.950 121.223 -0.356 0.000 2.483 65 L HA 0.087 4.427 4.340 0.000 0.000 0.276 65 L C 1.067 177.745 176.870 -0.319 0.000 1.213 65 L CA 0.144 54.863 54.840 -0.201 0.000 0.843 65 L CB 0.073 42.126 42.059 -0.010 0.000 1.107 65 L HN 0.683 nan 8.230 nan 0.000 0.487 66 Y N 1.273 121.303 120.300 -0.450 0.000 2.274 66 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 66 Y C 2.417 177.925 175.900 -0.654 0.000 1.145 66 Y CA 1.515 59.139 58.100 -0.794 0.000 1.203 66 Y CB -0.331 37.260 38.460 -1.448 0.000 0.984 66 Y HN 0.541 nan 8.280 nan 0.000 0.533 67 R N -0.290 120.116 120.500 -0.156 0.000 2.339 67 R HA -0.058 4.282 4.340 0.000 0.000 0.199 67 R C -0.038 176.279 176.300 0.029 0.000 1.018 67 R CA 1.518 57.673 56.100 0.091 0.000 1.036 67 R CB -0.193 30.238 30.300 0.218 0.000 0.899 67 R HN 0.152 nan 8.270 nan 0.000 0.473 68 D N 0.590 120.952 120.400 -0.063 0.000 2.440 68 D HA 0.116 4.756 4.640 0.000 0.000 0.216 68 D C -0.348 175.905 176.300 -0.078 0.000 1.150 68 D CA -0.021 53.946 54.000 -0.054 0.000 0.832 68 D CB 0.490 41.248 40.800 -0.069 0.000 0.992 68 D HN 0.187 nan 8.370 nan 0.000 0.502 69 R N 0.461 120.908 120.500 -0.088 0.000 2.294 69 R HA 0.579 4.919 4.340 0.000 0.000 0.319 69 R C 0.911 177.244 176.300 0.055 0.000 0.984 69 R CA -0.352 55.721 56.100 -0.046 0.000 0.861 69 R CB 1.762 32.021 30.300 -0.068 0.000 1.104 69 R HN -0.130 nan 8.270 nan 0.000 0.451 70 A N 3.346 126.182 122.820 0.026 0.000 1.877 70 A HA -0.190 4.130 4.320 0.000 0.000 0.216 70 A C 1.712 179.317 177.584 0.035 0.000 1.186 70 A CA 1.464 53.520 52.037 0.030 0.000 0.620 70 A CB -0.265 18.736 19.000 0.003 0.000 0.822 70 A HN 0.854 nan 8.150 nan 0.000 0.443 71 E N -1.522 118.683 120.200 0.008 0.000 2.510 71 E HA -0.189 4.161 4.350 0.000 0.000 0.202 71 E C 0.504 176.985 176.600 -0.198 0.000 1.072 71 E CA 0.643 56.987 56.400 -0.094 0.000 0.883 71 E CB -0.397 29.221 29.700 -0.137 0.000 0.818 71 E HN 0.856 nan 8.360 nan 0.000 0.548 72 W N -0.363 120.933 121.300 -0.006 0.000 2.684 72 W HA 0.534 5.194 4.660 0.000 0.000 0.381 72 W C 1.813 178.395 176.519 0.103 0.000 0.975 72 W CA 0.064 57.439 57.345 0.050 0.000 1.789 72 W CB 0.691 30.132 29.460 -0.032 0.000 1.161 72 W HN 0.127 nan 8.180 nan 0.000 0.564 73 A N 0.713 123.663 122.820 0.218 0.000 2.015 73 A HA -0.217 4.103 4.320 0.000 0.000 0.219 73 A C 1.918 179.592 177.584 0.151 0.000 1.163 73 A CA 2.131 54.270 52.037 0.172 0.000 0.646 73 A CB -0.475 18.583 19.000 0.096 0.000 0.806 73 A HN 0.383 nan 8.150 nan 0.000 0.448 74 D N -0.316 120.158 120.400 0.123 0.000 2.183 74 D HA -0.053 4.587 4.640 0.000 0.000 0.203 74 D C 0.703 177.074 176.300 0.118 0.000 0.969 74 D CA 0.361 54.414 54.000 0.088 0.000 0.842 74 D CB -0.325 40.497 40.800 0.038 0.000 0.957 74 D HN 0.291 nan 8.370 nan 0.000 0.484 75 I N 1.982 122.678 120.570 0.210 0.000 2.474 75 I HA 0.106 4.276 4.170 0.000 0.000 0.287 75 I C -0.106 176.103 176.117 0.152 0.000 1.048 75 I CA -0.286 61.148 61.300 0.225 0.000 1.383 75 I CB 1.023 39.293 38.000 0.450 0.000 1.412 75 I HN -0.185 nan 8.210 nan 0.000 0.531 76 D N 8.071 128.487 120.400 0.027 0.000 2.373 76 D HA 0.303 4.943 4.640 0.000 0.000 0.227 76 D C -2.057 174.114 176.300 -0.215 0.000 1.091 76 D CA -1.208 52.755 54.000 -0.061 0.000 0.840 76 D CB 1.192 41.968 40.800 -0.040 0.000 1.060 76 D HN 0.260 nan 8.370 nan 0.000 0.502 77 P HA 0.006 nan 4.420 nan 0.000 0.269 77 P C -0.429 176.684 177.300 -0.311 0.000 1.209 77 P CA -0.309 62.402 63.100 -0.648 0.000 0.776 77 P CB 0.952 32.106 31.700 -0.911 0.000 0.876 78 V N 5.235 124.994 119.914 -0.259 0.000 2.311 78 V HA 0.235 4.355 4.120 0.000 0.000 0.275 78 V C -1.675 174.354 176.094 -0.109 0.000 1.022 78 V CA -1.909 60.301 62.300 -0.151 0.000 0.830 78 V CB 0.960 32.702 31.823 -0.135 0.000 1.012 78 V HN 0.595 nan 8.190 nan 0.000 0.452 79 P HA 0.058 nan 4.420 nan 0.000 0.272 79 P C -0.521 176.773 177.300 -0.011 0.000 1.230 79 P CA -0.322 62.759 63.100 -0.031 0.000 0.788 79 P CB 0.923 32.614 31.700 -0.014 0.000 0.949 80 Q N 1.618 121.428 119.800 0.017 0.000 2.311 80 Q HA 0.011 4.351 4.340 0.000 0.000 0.272 80 Q C 0.195 176.215 176.000 0.034 0.000 1.012 80 Q CA -0.177 55.646 55.803 0.032 0.000 0.891 80 Q CB 0.022 28.797 28.738 0.063 0.000 1.201 80 Q HN 0.230 nan 8.270 nan 0.000 0.391 81 N N 3.618 122.332 118.700 0.024 0.000 2.895 81 N HA 0.011 4.752 4.740 0.000 0.000 0.277 81 N C -0.853 174.673 175.510 0.028 0.000 1.185 81 N CA 0.057 53.119 53.050 0.020 0.000 1.106 81 N CB 0.337 38.830 38.487 0.011 0.000 1.422 81 N HN 0.528 nan 8.380 nan 0.000 0.521 82 D N 1.079 121.500 120.400 0.034 0.000 2.348 82 D HA 0.193 4.833 4.640 0.000 0.000 0.211 82 D C 0.841 177.153 176.300 0.020 0.000 0.998 82 D CA 0.838 54.858 54.000 0.033 0.000 0.873 82 D CB -0.017 40.808 40.800 0.042 0.000 0.925 82 D HN 0.644 nan 8.370 nan 0.000 0.524 83 G N 0.898 109.708 108.800 0.016 0.000 2.663 83 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 83 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 83 G C -1.640 173.265 174.900 0.009 0.000 1.288 83 G CA -0.324 44.782 45.100 0.011 0.000 0.836 83 G HN -0.050 nan 8.290 nan 0.000 0.584 84 P HA 0.028 nan 4.420 nan 0.000 0.218 84 P C 0.761 178.062 177.300 0.002 0.000 1.149 84 P CA 1.832 64.934 63.100 0.004 0.000 0.817 84 P CB 0.017 31.718 31.700 0.003 0.000 0.785 85 S N -0.693 115.008 115.700 0.001 0.000 2.389 85 S HA 0.515 4.985 4.470 0.000 0.000 0.201 85 S C -2.755 171.843 174.600 -0.004 0.000 1.422 85 S CA -1.380 56.818 58.200 -0.002 0.000 1.216 85 S CB 0.393 63.592 63.200 -0.003 0.000 1.130 85 S HN -0.083 nan 8.310 nan 0.000 0.465 86 P HA 0.307 nan 4.420 nan 0.000 0.267 86 P C -0.340 176.950 177.300 -0.016 0.000 1.200 86 P CA -0.471 62.624 63.100 -0.008 0.000 0.772 86 P CB 0.516 32.210 31.700 -0.011 0.000 0.855 87 V N -0.570 119.335 119.914 -0.016 0.000 2.864 87 V HA 0.492 4.612 4.120 0.000 0.000 0.314 87 V C 0.560 176.637 176.094 -0.029 0.000 1.073 87 V CA -0.878 61.410 62.300 -0.020 0.000 0.956 87 V CB 1.474 33.289 31.823 -0.013 0.000 1.023 87 V HN 0.666 nan 8.190 nan 0.000 0.435 88 V N -0.881 119.010 119.914 -0.039 0.000 4.614 88 V HA -0.255 3.865 4.120 0.000 0.000 0.246 88 V C 0.312 176.358 176.094 -0.080 0.000 0.564 88 V CA 1.678 63.946 62.300 -0.053 0.000 0.790 88 V CB -2.527 29.274 31.823 -0.037 0.000 0.747 88 V HN 1.545 nan 8.190 nan 0.000 1.119 89 Q N 0.642 120.387 119.800 -0.091 0.000 2.293 89 Q HA 0.592 4.932 4.340 0.000 0.000 0.263 89 Q C 0.082 175.936 176.000 -0.243 0.000 1.002 89 Q CA -0.572 55.151 55.803 -0.134 0.000 0.910 89 Q CB 0.863 29.543 28.738 -0.096 0.000 1.185 89 Q HN 0.849 nan 8.270 nan 0.000 0.401 90 I N 4.815 125.128 120.570 -0.429 0.000 2.371 90 I HA 0.111 4.281 4.170 0.000 0.000 0.290 90 I C 0.059 175.667 176.117 -0.847 0.000 1.028 90 I CA -0.704 60.199 61.300 -0.661 0.000 1.345 90 I CB 0.976 38.454 38.000 -0.869 0.000 1.407 90 I HN 0.592 nan 8.210 nan 0.000 0.501 91 I N 7.747 128.018 120.570 -0.499 0.000 2.270 91 I HA 0.100 4.270 4.170 0.000 0.000 0.300 91 I C 0.113 176.049 176.117 -0.302 0.000 1.186 91 I CA -0.296 60.808 61.300 -0.326 0.000 1.431 91 I CB -1.650 36.250 38.000 -0.168 0.000 1.485 91 I HN 0.389 nan 8.210 nan 0.000 0.650 92 Y N 2.583 122.799 120.300 -0.140 0.000 2.550 92 Y HA 0.066 4.616 4.550 0.000 0.000 0.343 92 Y C 1.697 177.566 175.900 -0.051 0.000 1.245 92 Y CA -0.141 57.847 58.100 -0.187 0.000 1.462 92 Y CB 0.335 38.712 38.460 -0.138 0.000 1.340 92 Y HN 0.563 nan 8.280 nan 0.000 0.604 93 S N 0.281 116.074 115.700 0.155 0.000 2.608 93 S HA 0.039 4.509 4.470 0.000 0.000 0.261 93 S C 1.057 175.780 174.600 0.205 0.000 1.314 93 S CA -0.381 57.906 58.200 0.145 0.000 0.992 93 S CB 1.103 64.383 63.200 0.134 0.000 0.935 93 S HN 0.860 nan 8.310 nan 0.000 0.564 94 E N 0.684 120.980 120.200 0.160 0.000 2.072 94 E HA -0.143 4.207 4.350 0.000 0.000 0.191 94 E C 1.886 178.601 176.600 0.192 0.000 0.985 94 E CA 1.045 57.542 56.400 0.162 0.000 0.801 94 E CB -0.095 29.680 29.700 0.124 0.000 0.750 94 E HN 0.632 nan 8.360 nan 0.000 0.452 95 K N -0.132 120.386 120.400 0.196 0.000 2.032 95 K HA -0.181 4.139 4.320 0.000 0.000 0.209 95 K C 2.070 178.794 176.600 0.208 0.000 1.048 95 K CA 1.415 57.825 56.287 0.206 0.000 0.927 95 K CB -0.376 32.207 32.500 0.139 0.000 0.712 95 K HN 0.168 nan 8.250 nan 0.000 0.441 96 F N 1.921 121.924 119.950 0.089 0.000 2.046 96 F HA -0.254 4.273 4.527 0.000 0.000 0.297 96 F C 2.741 178.580 175.800 0.065 0.000 1.123 96 F CA 1.591 59.646 58.000 0.092 0.000 1.199 96 F CB -0.090 38.962 39.000 0.086 0.000 0.972 96 F HN -0.082 nan 8.300 nan 0.000 0.474 97 R N 0.275 120.994 120.500 0.365 0.000 2.105 97 R HA -0.231 4.109 4.340 0.000 0.000 0.239 97 R C 1.988 178.359 176.300 0.117 0.000 1.135 97 R CA 2.174 58.383 56.100 0.182 0.000 0.967 97 R CB -0.738 29.678 30.300 0.193 0.000 0.861 97 R HN 0.488 nan 8.270 nan 0.000 0.442 98 D N -0.622 119.860 120.400 0.137 0.000 2.097 98 D HA -0.139 4.501 4.640 0.000 0.000 0.195 98 D C 1.861 178.194 176.300 0.056 0.000 0.989 98 D CA 1.483 55.569 54.000 0.143 0.000 0.827 98 D CB 0.086 40.990 40.800 0.173 0.000 0.966 98 D HN 0.071 nan 8.370 nan 0.000 0.456 99 V N -0.249 119.615 119.914 -0.082 0.000 2.295 99 V HA -0.258 3.862 4.120 0.000 0.000 0.246 99 V C 2.020 177.842 176.094 -0.453 0.000 1.049 99 V CA 1.750 63.806 62.300 -0.407 0.000 1.024 99 V CB -0.793 30.762 31.823 -0.445 0.000 0.648 99 V HN 0.339 nan 8.190 nan 0.000 0.447 100 Y N 0.273 120.391 120.300 -0.304 0.000 2.274 100 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 100 Y C 2.456 178.285 175.900 -0.119 0.000 1.145 100 Y CA 1.610 59.571 58.100 -0.231 0.000 1.203 100 Y CB -0.277 37.982 38.460 -0.335 0.000 0.984 100 Y HN 0.323 nan 8.280 nan 0.000 0.533 101 D N -1.271 119.112 120.400 -0.027 0.000 2.144 101 D HA -0.183 4.457 4.640 0.000 0.000 0.200 101 D C 1.732 177.871 176.300 -0.270 0.000 0.978 101 D CA 1.408 55.336 54.000 -0.120 0.000 0.833 101 D CB -0.396 40.325 40.800 -0.132 0.000 0.961 101 D HN 0.360 nan 8.370 nan 0.000 0.470 102 Y N -0.531 119.604 120.300 -0.276 0.000 2.337 102 Y HA -0.071 4.479 4.550 0.000 0.000 0.293 102 Y C 2.066 177.767 175.900 -0.331 0.000 1.123 102 Y CA 0.404 58.279 58.100 -0.374 0.000 1.201 102 Y CB -0.315 37.700 38.460 -0.742 0.000 1.011 102 Y HN -0.077 nan 8.280 nan 0.000 0.545 103 F N 0.859 120.598 119.950 -0.353 0.000 2.134 103 F HA -0.166 4.361 4.527 0.000 0.000 0.299 103 F C 2.273 177.913 175.800 -0.267 0.000 1.097 103 F CA 1.483 59.272 58.000 -0.352 0.000 1.264 103 F CB -0.336 38.354 39.000 -0.516 0.000 1.001 103 F HN -0.193 nan 8.300 nan 0.000 0.479 104 R N 0.155 120.499 120.500 -0.259 0.000 2.091 104 R HA -0.176 4.164 4.340 0.000 0.000 0.238 104 R C 2.459 178.556 176.300 -0.338 0.000 1.136 104 R CA 1.283 57.209 56.100 -0.289 0.000 0.959 104 R CB -0.851 29.380 30.300 -0.115 0.000 0.856 104 R HN 0.430 nan 8.270 nan 0.000 0.437 105 A N 0.780 123.433 122.820 -0.279 0.000 1.858 105 A HA -0.154 4.166 4.320 0.000 0.000 0.216 105 A C 2.365 179.833 177.584 -0.193 0.000 1.190 105 A CA 1.933 53.847 52.037 -0.205 0.000 0.617 105 A CB -0.817 18.077 19.000 -0.177 0.000 0.827 105 A HN 0.247 nan 8.150 nan 0.000 0.443 106 V N -1.905 117.887 119.914 -0.203 0.000 2.407 106 V HA -0.180 3.941 4.120 0.000 0.000 0.248 106 V C 2.359 178.195 176.094 -0.430 0.000 1.055 106 V CA 1.913 64.118 62.300 -0.159 0.000 1.049 106 V CB -1.149 30.693 31.823 0.032 0.000 0.662 106 V HN 0.371 nan 8.190 nan 0.000 0.455 107 L N 0.484 121.191 121.223 -0.861 0.000 2.027 107 L HA -0.143 4.197 4.340 0.000 0.000 0.206 107 L C 2.736 179.318 176.870 -0.480 0.000 1.074 107 L CA 2.544 56.755 54.840 -1.048 0.000 0.745 107 L CB -0.853 40.462 42.059 -1.240 0.000 0.898 107 L HN 0.485 nan 8.230 nan 0.000 0.433 108 Q N 0.018 119.606 119.800 -0.353 0.000 2.096 108 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 108 Q C 1.995 177.924 176.000 -0.119 0.000 0.982 108 Q CA 2.105 57.794 55.803 -0.190 0.000 0.850 108 Q CB -0.089 28.555 28.738 -0.157 0.000 0.901 108 Q HN 0.691 nan 8.270 nan 0.000 0.422 109 R N -0.486 119.949 120.500 -0.109 0.000 2.317 109 R HA 0.067 4.407 4.340 0.000 0.000 0.208 109 R C -0.145 176.153 176.300 -0.004 0.000 0.914 109 R CA 0.630 56.705 56.100 -0.043 0.000 1.060 109 R CB 0.119 30.405 30.300 -0.023 0.000 1.015 109 R HN 0.015 nan 8.270 nan 0.000 0.498 110 D N 2.264 122.657 120.400 -0.012 0.000 2.689 110 D HA -0.204 4.436 4.640 0.000 0.000 0.237 110 D C -0.857 175.547 176.300 0.172 0.000 1.148 110 D CA 0.939 55.009 54.000 0.117 0.000 0.656 110 D CB -0.873 39.993 40.800 0.111 0.000 1.050 110 D HN 0.722 nan 8.370 nan 0.000 0.426 111 E N 0.921 121.228 120.200 0.179 0.000 2.029 111 E HA 0.064 4.414 4.350 0.000 0.000 0.276 111 E C 0.030 176.762 176.600 0.219 0.000 1.163 111 E CA -0.350 56.146 56.400 0.159 0.000 0.909 111 E CB 0.346 30.119 29.700 0.122 0.000 1.046 111 E HN 0.208 nan 8.360 nan 0.000 0.406 112 R N 3.409 123.971 120.500 0.105 0.000 3.235 112 R HA 0.125 4.465 4.340 0.000 0.000 0.232 112 R C -0.329 175.959 176.300 -0.020 0.000 1.475 112 R CA -0.190 55.914 56.100 0.007 0.000 1.405 112 R CB 0.230 30.503 30.300 -0.044 0.000 1.266 112 R HN 0.406 nan 8.270 nan 0.000 0.650 113 S N -0.974 114.735 115.700 0.015 0.000 2.677 113 S HA 0.201 4.671 4.470 0.000 0.000 0.304 113 S C 0.856 175.459 174.600 0.005 0.000 1.108 113 S CA -0.953 57.236 58.200 -0.017 0.000 0.944 113 S CB 2.219 65.400 63.200 -0.032 0.000 1.127 113 S HN 0.324 nan 8.310 nan 0.000 0.511 114 E N 1.398 121.577 120.200 -0.036 0.000 2.077 114 E HA -0.190 4.160 4.350 0.000 0.000 0.193 114 E C 2.136 178.775 176.600 0.066 0.000 0.989 114 E CA 2.088 58.483 56.400 -0.008 0.000 0.800 114 E CB -0.276 29.378 29.700 -0.076 0.000 0.746 114 E HN 0.756 nan 8.360 nan 0.000 0.452 115 R N -0.032 120.468 120.500 0.000 0.000 2.092 115 R HA 0.067 4.407 4.340 0.000 0.000 0.231 115 R C 2.317 178.810 176.300 0.321 0.000 1.119 115 R CA 1.328 57.466 56.100 0.064 0.000 0.970 115 R CB -0.644 29.477 30.300 -0.299 0.000 0.864 115 R HN 0.129 nan 8.270 nan 0.000 0.440 116 A N 1.153 124.142 122.820 0.283 0.000 1.933 116 A HA -0.143 4.177 4.320 0.000 0.000 0.218 116 A C 2.000 179.785 177.584 0.334 0.000 1.175 116 A CA 1.129 53.417 52.037 0.419 0.000 0.628 116 A CB -0.708 18.535 19.000 0.404 0.000 0.814 116 A HN 0.465 nan 8.150 nan 0.000 0.444 117 F N 0.888 120.877 119.950 0.065 0.000 2.102 117 F HA -0.149 4.378 4.527 0.000 0.000 0.298 117 F C 2.143 177.922 175.800 -0.036 0.000 1.105 117 F CA 2.106 60.087 58.000 -0.032 0.000 1.239 117 F CB -0.227 38.716 39.000 -0.095 0.000 0.991 117 F HN 0.123 nan 8.300 nan 0.000 0.474 118 K N -0.203 120.196 120.400 -0.002 0.000 2.097 118 K HA -0.174 4.146 4.320 0.000 0.000 0.206 118 K C 1.979 178.551 176.600 -0.046 0.000 1.049 118 K CA 1.422 57.641 56.287 -0.113 0.000 0.933 118 K CB -0.632 31.878 32.500 0.016 0.000 0.717 118 K HN 0.289 nan 8.250 nan 0.000 0.442 119 L N 1.679 122.972 121.223 0.117 0.000 2.083 119 L HA -0.172 4.168 4.340 0.000 0.000 0.209 119 L C 2.295 179.064 176.870 -0.168 0.000 1.083 119 L CA 2.180 57.036 54.840 0.027 0.000 0.752 119 L CB -1.063 41.019 42.059 0.038 0.000 0.899 119 L HN 0.282 nan 8.230 nan 0.000 0.433 120 T N -2.801 111.658 114.554 -0.159 0.000 2.833 120 T HA -0.255 4.095 4.350 0.000 0.000 0.269 120 T C 2.070 176.492 174.700 -0.464 0.000 1.054 120 T CA 1.289 63.209 62.100 -0.300 0.000 1.135 120 T CB -0.619 68.123 68.868 -0.210 0.000 0.869 120 T HN 0.494 nan 8.240 nan 0.000 0.466 121 R N 1.287 121.509 120.500 -0.464 0.000 2.081 121 R HA -0.140 4.200 4.340 0.000 0.000 0.235 121 R C 1.717 177.859 176.300 -0.264 0.000 1.131 121 R CA 1.967 57.818 56.100 -0.415 0.000 0.960 121 R CB -0.452 29.590 30.300 -0.430 0.000 0.856 121 R HN 0.346 nan 8.270 nan 0.000 0.436 122 D N 0.314 120.579 120.400 -0.226 0.000 2.149 122 D HA -0.073 4.567 4.640 0.000 0.000 0.201 122 D C 1.738 177.844 176.300 -0.324 0.000 0.972 122 D CA 1.403 55.291 54.000 -0.186 0.000 0.835 122 D CB -0.189 40.579 40.800 -0.053 0.000 0.966 122 D HN 0.387 nan 8.370 nan 0.000 0.476 123 A N 0.578 123.092 122.820 -0.509 0.000 1.933 123 A HA -0.110 4.210 4.320 0.000 0.000 0.218 123 A C 2.328 179.635 177.584 -0.461 0.000 1.175 123 A CA 0.783 52.356 52.037 -0.774 0.000 0.628 123 A CB -0.575 17.734 19.000 -1.152 0.000 0.814 123 A HN 0.182 nan 8.150 nan 0.000 0.444 124 I N -1.095 119.209 120.570 -0.442 0.000 2.286 124 I HA -0.187 3.983 4.170 0.000 0.000 0.245 124 I C 2.520 178.550 176.117 -0.146 0.000 1.104 124 I CA 1.411 62.491 61.300 -0.366 0.000 1.397 124 I CB -0.205 37.431 38.000 -0.608 0.000 1.072 124 I HN 0.446 nan 8.210 nan 0.000 0.417 125 E N 0.972 121.092 120.200 -0.133 0.000 2.110 125 E HA -0.207 4.143 4.350 0.000 0.000 0.193 125 E C 2.327 178.912 176.600 -0.026 0.000 0.988 125 E CA 1.044 57.411 56.400 -0.056 0.000 0.804 125 E CB 0.046 29.709 29.700 -0.061 0.000 0.745 125 E HN 0.429 nan 8.360 nan 0.000 0.458 126 L N 0.093 121.278 121.223 -0.062 0.000 2.093 126 L HA -0.107 4.233 4.340 0.000 0.000 0.208 126 L C 0.964 177.923 176.870 0.150 0.000 1.085 126 L CA 0.647 55.500 54.840 0.021 0.000 0.755 126 L CB 0.009 41.974 42.059 -0.156 0.000 0.904 126 L HN 0.087 nan 8.230 nan 0.000 0.435 127 N N -0.973 117.781 118.700 0.090 0.000 2.839 127 N HA 0.212 4.952 4.740 0.000 0.000 0.230 127 N C 0.258 175.841 175.510 0.122 0.000 1.388 127 N CA 0.263 53.402 53.050 0.148 0.000 0.747 127 N CB 0.992 39.587 38.487 0.180 0.000 1.411 127 N HN 0.020 nan 8.380 nan 0.000 0.556 128 A N 1.571 124.485 122.820 0.156 0.000 2.186 128 A HA 0.057 4.377 4.320 0.000 0.000 0.219 128 A C 1.804 179.639 177.584 0.419 0.000 1.159 128 A CA 1.678 53.890 52.037 0.292 0.000 0.680 128 A CB -0.301 18.851 19.000 0.254 0.000 0.787 128 A HN 0.639 nan 8.150 nan 0.000 0.467 129 A N -0.475 122.511 122.820 0.276 0.000 2.251 129 A HA 0.070 4.391 4.320 0.000 0.000 0.209 129 A C 1.066 178.826 177.584 0.293 0.000 1.187 129 A CA -0.010 52.194 52.037 0.279 0.000 0.823 129 A CB -0.354 18.774 19.000 0.214 0.000 0.846 129 A HN 0.414 nan 8.150 nan 0.000 0.486 130 N N 1.065 119.895 118.700 0.217 0.000 2.466 130 N HA 0.040 4.780 4.740 0.000 0.000 0.263 130 N C 0.747 176.351 175.510 0.156 0.000 1.178 130 N CA -0.106 52.974 53.050 0.050 0.000 0.983 130 N CB 0.040 38.495 38.487 -0.055 0.000 1.331 130 N HN 0.558 nan 8.380 nan 0.000 0.500 131 Y N 1.729 122.204 120.300 0.291 0.000 2.333 131 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 131 Y C 1.858 177.969 175.900 0.351 0.000 1.144 131 Y CA 0.869 59.179 58.100 0.351 0.000 1.228 131 Y CB -0.888 37.694 38.460 0.203 0.000 0.985 131 Y HN 0.194 nan 8.280 nan 0.000 0.542 132 T N 0.523 114.936 114.554 -0.236 0.000 2.788 132 T HA -0.152 4.198 4.350 0.000 0.000 0.268 132 T C 2.026 176.886 174.700 0.267 0.000 1.044 132 T CA 1.708 63.848 62.100 0.066 0.000 1.139 132 T CB -0.625 68.218 68.868 -0.041 0.000 0.867 132 T HN 0.301 nan 8.240 nan 0.000 0.454 133 V N -0.299 119.620 119.914 0.009 0.000 2.358 133 V HA -0.146 3.974 4.120 0.000 0.000 0.246 133 V C 2.058 178.166 176.094 0.024 0.000 1.047 133 V CA 1.337 63.524 62.300 -0.187 0.000 1.035 133 V CB -0.694 30.710 31.823 -0.698 0.000 0.658 133 V HN 0.605 nan 8.190 nan 0.000 0.452 134 W N -0.632 120.736 121.300 0.112 0.000 2.363 134 W HA -0.169 4.491 4.660 0.000 0.000 0.296 134 W C 2.580 179.258 176.519 0.265 0.000 1.212 134 W CA 1.734 59.160 57.345 0.136 0.000 1.260 134 W CB -0.434 29.111 29.460 0.142 0.000 1.131 134 W HN 0.331 nan 8.180 nan 0.000 0.530 135 H N -1.164 118.199 119.070 0.489 0.000 2.326 135 H HA -0.211 4.345 4.556 0.000 0.000 0.301 135 H C 2.075 177.654 175.328 0.417 0.000 1.081 135 H CA 1.903 58.210 56.048 0.432 0.000 1.334 135 H CB -0.599 29.401 29.762 0.396 0.000 1.385 135 H HN 0.140 nan 8.280 nan 0.000 0.504 136 F N 2.033 122.152 119.950 0.282 0.000 2.171 136 F HA -0.115 4.413 4.527 0.000 0.000 0.300 136 F C 2.927 178.831 175.800 0.174 0.000 1.090 136 F CA 1.471 59.596 58.000 0.208 0.000 1.293 136 F CB -0.410 38.786 39.000 0.328 0.000 1.013 136 F HN 0.040 nan 8.300 nan 0.000 0.486 137 R N 0.100 120.711 120.500 0.185 0.000 2.092 137 R HA -0.107 4.233 4.340 0.000 0.000 0.231 137 R C 2.404 178.835 176.300 0.220 0.000 1.119 137 R CA 1.237 57.413 56.100 0.126 0.000 0.970 137 R CB -0.172 30.152 30.300 0.039 0.000 0.864 137 R HN 0.220 nan 8.270 nan 0.000 0.440 138 R N -0.271 120.389 120.500 0.267 0.000 2.115 138 R HA -0.043 4.297 4.340 0.000 0.000 0.226 138 R C 2.204 178.609 176.300 0.175 0.000 1.100 138 R CA 1.172 57.481 56.100 0.348 0.000 0.980 138 R CB -0.075 30.444 30.300 0.364 0.000 0.875 138 R HN 0.112 nan 8.270 nan 0.000 0.445 139 V N 1.632 121.520 119.914 -0.043 0.000 2.295 139 V HA -0.237 3.883 4.120 0.000 0.000 0.246 139 V C 2.326 178.317 176.094 -0.171 0.000 1.049 139 V CA 1.637 63.860 62.300 -0.128 0.000 1.024 139 V CB -0.398 31.315 31.823 -0.183 0.000 0.648 139 V HN 0.288 nan 8.190 nan 0.000 0.447 140 L N -0.834 120.235 121.223 -0.256 0.000 2.083 140 L HA -0.189 4.151 4.340 0.000 0.000 0.209 140 L C 2.421 179.159 176.870 -0.220 0.000 1.083 140 L CA 1.370 56.061 54.840 -0.248 0.000 0.752 140 L CB -0.551 41.400 42.059 -0.181 0.000 0.899 140 L HN 0.313 nan 8.230 nan 0.000 0.433 141 L N -0.782 120.393 121.223 -0.079 0.000 2.017 141 L HA -0.202 4.138 4.340 0.000 0.000 0.208 141 L C 2.995 179.761 176.870 -0.173 0.000 1.073 141 L CA 1.116 55.902 54.840 -0.090 0.000 0.745 141 L CB -0.467 41.732 42.059 0.233 0.000 0.894 141 L HN 0.259 nan 8.230 nan 0.000 0.432 142 R N -0.413 119.976 120.500 -0.186 0.000 2.057 142 R HA -0.041 4.299 4.340 0.000 0.000 0.229 142 R C 2.427 178.599 176.300 -0.213 0.000 1.136 142 R CA 1.405 57.338 56.100 -0.278 0.000 0.952 142 R CB -1.045 29.066 30.300 -0.314 0.000 0.848 142 R HN 0.272 nan 8.270 nan 0.000 0.430 143 S N 1.627 117.220 115.700 -0.179 0.000 2.359 143 S HA -0.050 4.420 4.470 0.000 0.000 0.224 143 S C 1.951 176.451 174.600 -0.166 0.000 1.035 143 S CA 1.069 59.177 58.200 -0.154 0.000 1.018 143 S CB -0.196 62.922 63.200 -0.137 0.000 0.876 143 S HN 0.225 nan 8.310 nan 0.000 0.448 144 L N 1.233 122.328 121.223 -0.213 0.000 2.599 144 L HA 0.127 4.467 4.340 0.000 0.000 0.230 144 L C 0.151 176.888 176.870 -0.221 0.000 1.141 144 L CA 0.101 54.804 54.840 -0.229 0.000 0.877 144 L CB -0.410 41.457 42.059 -0.319 0.000 1.009 144 L HN 0.221 nan 8.230 nan 0.000 0.447 145 Q N 0.644 120.320 119.800 -0.208 0.000 2.451 145 Q HA -0.157 4.183 4.340 0.000 0.000 0.305 145 Q C -0.370 175.519 176.000 -0.184 0.000 1.345 145 Q CA 0.837 56.532 55.803 -0.180 0.000 0.854 145 Q CB -1.140 27.513 28.738 -0.142 0.000 1.162 145 Q HN 0.367 nan 8.270 nan 0.000 0.440 146 K N 1.266 121.527 120.400 -0.231 0.000 2.295 146 K HA 0.118 4.438 4.320 0.000 0.000 0.270 146 K C 0.354 176.889 176.600 -0.108 0.000 1.011 146 K CA -0.336 55.813 56.287 -0.230 0.000 0.953 146 K CB 0.550 32.812 32.500 -0.397 0.000 0.956 146 K HN 0.157 nan 8.250 nan 0.000 0.477 147 D N 3.133 123.491 120.400 -0.070 0.000 2.382 147 D HA -0.031 4.609 4.640 0.000 0.000 0.259 147 D C 0.923 177.241 176.300 0.030 0.000 1.224 147 D CA 0.053 54.042 54.000 -0.018 0.000 0.894 147 D CB 0.678 41.472 40.800 -0.010 0.000 1.127 147 D HN 0.347 nan 8.370 nan 0.000 0.487 148 L N 3.034 124.288 121.223 0.052 0.000 2.291 148 L HA -0.131 4.209 4.340 0.000 0.000 0.214 148 L C 2.363 179.280 176.870 0.079 0.000 1.120 148 L CA 0.394 55.295 54.840 0.102 0.000 0.799 148 L CB -0.241 41.906 42.059 0.147 0.000 0.925 148 L HN 0.394 nan 8.230 nan 0.000 0.446 149 Q N 0.112 119.943 119.800 0.051 0.000 2.172 149 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 149 Q C 1.979 178.007 176.000 0.046 0.000 0.964 149 Q CA 1.154 56.978 55.803 0.034 0.000 0.855 149 Q CB 0.084 28.834 28.738 0.020 0.000 0.918 149 Q HN 0.547 nan 8.270 nan 0.000 0.444 150 E N 0.454 120.691 120.200 0.060 0.000 2.072 150 E HA -0.206 4.144 4.350 0.000 0.000 0.191 150 E C 1.661 178.340 176.600 0.131 0.000 0.985 150 E CA 0.968 57.415 56.400 0.079 0.000 0.801 150 E CB 0.219 29.961 29.700 0.071 0.000 0.750 150 E HN 0.138 nan 8.360 nan 0.000 0.452 151 E N 0.109 120.404 120.200 0.158 0.000 2.110 151 E HA -0.166 4.184 4.350 0.000 0.000 0.193 151 E C 1.908 178.636 176.600 0.213 0.000 0.988 151 E CA 1.113 57.663 56.400 0.251 0.000 0.804 151 E CB -0.038 29.829 29.700 0.278 0.000 0.745 151 E HN 0.208 nan 8.360 nan 0.000 0.458 152 M N 0.545 120.199 119.600 0.091 0.000 2.117 152 M HA -0.116 4.364 4.480 0.000 0.000 0.262 152 M C 1.596 177.869 176.300 -0.045 0.000 1.065 152 M CA 1.158 56.449 55.300 -0.015 0.000 1.114 152 M CB -0.995 31.575 32.600 -0.049 0.000 1.361 152 M HN 0.146 nan 8.290 nan 0.000 0.408 153 N N -0.112 118.598 118.700 0.017 0.000 2.104 153 N HA -0.206 4.534 4.740 0.000 0.000 0.190 153 N C 1.625 177.156 175.510 0.035 0.000 1.024 153 N CA 1.269 54.325 53.050 0.010 0.000 0.853 153 N CB -0.811 37.705 38.487 0.048 0.000 1.008 153 N HN 0.425 nan 8.380 nan 0.000 0.424 154 Y N 1.217 121.511 120.300 -0.011 0.000 2.114 154 Y HA -0.134 4.416 4.550 0.000 0.000 0.284 154 Y C 2.271 178.156 175.900 -0.026 0.000 1.143 154 Y CA 1.116 59.214 58.100 -0.004 0.000 1.135 154 Y CB -0.655 37.822 38.460 0.029 0.000 0.980 154 Y HN -0.060 nan 8.280 nan 0.000 0.499 155 I N 0.880 121.334 120.570 -0.194 0.000 2.361 155 I HA -0.252 3.918 4.170 0.000 0.000 0.251 155 I C 2.392 178.246 176.117 -0.439 0.000 1.133 155 I CA 1.515 62.610 61.300 -0.342 0.000 1.413 155 I CB -0.846 37.092 38.000 -0.103 0.000 1.073 155 I HN 0.552 nan 8.210 nan 0.000 0.424 156 I N -0.437 119.881 120.570 -0.419 0.000 2.394 156 I HA -0.137 4.033 4.170 0.000 0.000 0.251 156 I C 2.289 178.299 176.117 -0.179 0.000 1.136 156 I CA 1.657 62.676 61.300 -0.467 0.000 1.425 156 I CB -0.482 37.214 38.000 -0.507 0.000 1.079 156 I HN 0.090 nan 8.210 nan 0.000 0.425 157 A N 1.644 124.351 122.820 -0.187 0.000 1.873 157 A HA -0.073 4.247 4.320 0.000 0.000 0.215 157 A C 2.204 179.687 177.584 -0.169 0.000 1.186 157 A CA 1.708 53.670 52.037 -0.125 0.000 0.616 157 A CB -0.770 18.172 19.000 -0.097 0.000 0.823 157 A HN 0.480 nan 8.150 nan 0.000 0.442 158 I N 0.287 120.667 120.570 -0.316 0.000 2.163 158 I HA -0.236 3.934 4.170 0.000 0.000 0.243 158 I C 2.432 178.427 176.117 -0.202 0.000 1.085 158 I CA 1.294 62.428 61.300 -0.278 0.000 1.347 158 I CB -1.291 36.470 38.000 -0.399 0.000 1.044 158 I HN 0.305 nan 8.210 nan 0.000 0.408 159 I N 0.408 120.817 120.570 -0.268 0.000 2.226 159 I HA -0.242 3.928 4.170 0.000 0.000 0.245 159 I C 2.517 178.569 176.117 -0.109 0.000 1.100 159 I CA 1.037 62.163 61.300 -0.290 0.000 1.374 159 I CB -0.366 37.341 38.000 -0.488 0.000 1.057 159 I HN 0.222 nan 8.210 nan 0.000 0.413 160 E N 1.153 121.332 120.200 -0.035 0.000 2.085 160 E HA -0.266 4.084 4.350 0.000 0.000 0.194 160 E C 1.933 178.525 176.600 -0.014 0.000 0.994 160 E CA 1.845 58.244 56.400 -0.003 0.000 0.801 160 E CB -0.230 29.483 29.700 0.021 0.000 0.743 160 E HN 0.723 nan 8.360 nan 0.000 0.453 161 E N 0.077 120.259 120.200 -0.029 0.000 2.318 161 E HA -0.063 4.287 4.350 0.000 0.000 0.193 161 E C 0.543 177.143 176.600 0.000 0.000 0.998 161 E CA 0.378 56.771 56.400 -0.013 0.000 0.859 161 E CB 0.078 29.768 29.700 -0.017 0.000 0.812 161 E HN 0.093 nan 8.360 nan 0.000 0.492 162 Q N 0.983 120.777 119.800 -0.010 0.000 3.230 162 Q HA 0.172 4.512 4.340 0.000 0.000 0.303 162 Q C -2.171 173.843 176.000 0.024 0.000 0.884 162 Q CA -1.418 54.395 55.803 0.017 0.000 0.859 162 Q CB 1.679 30.429 28.738 0.020 0.000 1.432 162 Q HN 0.168 nan 8.270 nan 0.000 0.403 163 P HA -0.103 nan 4.420 nan 0.000 0.237 163 P C 0.018 177.526 177.300 0.347 0.000 1.178 163 P CA 0.704 63.931 63.100 0.213 0.000 0.766 163 P CB 0.296 32.123 31.700 0.212 0.000 0.876 164 K N 0.648 121.168 120.400 0.199 0.000 3.095 164 K HA 0.180 4.500 4.320 0.000 0.000 0.220 164 K C 0.246 176.888 176.600 0.070 0.000 1.216 164 K CA -0.281 56.126 56.287 0.200 0.000 1.167 164 K CB 0.009 32.608 32.500 0.166 0.000 1.199 164 K HN 0.031 nan 8.250 nan 0.000 0.458 165 N N 0.231 118.899 118.700 -0.052 0.000 2.258 165 N HA 0.114 4.854 4.740 0.000 0.000 0.299 165 N C 0.127 175.474 175.510 -0.271 0.000 1.047 165 N CA -0.332 52.675 53.050 -0.072 0.000 0.814 165 N CB 0.949 39.442 38.487 0.010 0.000 1.413 165 N HN 0.014 nan 8.380 nan 0.000 0.478 166 Y N 2.062 122.256 120.300 -0.178 0.000 2.163 166 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 166 Y C 2.079 177.911 175.900 -0.114 0.000 1.136 166 Y CA 1.445 59.459 58.100 -0.143 0.000 1.147 166 Y CB 0.217 38.677 38.460 -0.001 0.000 0.987 166 Y HN 0.588 nan 8.280 nan 0.000 0.509 167 Q N -0.201 119.587 119.800 -0.021 0.000 2.124 167 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 167 Q C 2.484 178.054 176.000 -0.718 0.000 0.977 167 Q CA 1.916 57.500 55.803 -0.366 0.000 0.850 167 Q CB -0.864 27.526 28.738 -0.579 0.000 0.901 167 Q HN 0.558 nan 8.270 nan 0.000 0.429 168 V N -3.307 116.247 119.914 -0.600 0.000 2.358 168 V HA -0.170 3.950 4.120 0.000 0.000 0.246 168 V C 1.595 177.363 176.094 -0.544 0.000 1.047 168 V CA 1.441 63.328 62.300 -0.688 0.000 1.035 168 V CB -1.059 30.447 31.823 -0.528 0.000 0.658 168 V HN 0.341 nan 8.190 nan 0.000 0.452 169 W N 0.155 121.258 121.300 -0.330 0.000 2.418 169 W HA 0.028 4.688 4.660 0.000 0.000 0.292 169 W C 2.689 179.063 176.519 -0.242 0.000 1.213 169 W CA 1.396 58.566 57.345 -0.290 0.000 1.283 169 W CB -0.580 28.747 29.460 -0.221 0.000 1.119 169 W HN 0.410 nan 8.180 nan 0.000 0.542 170 H N -1.308 117.729 119.070 -0.053 0.000 2.353 170 H HA -0.215 4.341 4.556 0.000 0.000 0.300 170 H C 2.054 177.270 175.328 -0.186 0.000 1.090 170 H CA 2.435 58.418 56.048 -0.109 0.000 1.327 170 H CB -0.567 29.144 29.762 -0.085 0.000 1.383 170 H HN 0.182 nan 8.280 nan 0.000 0.508 171 H N 0.190 118.949 119.070 -0.519 0.000 2.353 171 H HA -0.061 4.495 4.556 0.000 0.000 0.300 171 H C 2.613 177.675 175.328 -0.444 0.000 1.090 171 H CA 2.008 57.742 56.048 -0.523 0.000 1.327 171 H CB -0.073 29.363 29.762 -0.544 0.000 1.383 171 H HN 0.260 nan 8.280 nan 0.000 0.508 172 R N 0.210 120.507 120.500 -0.337 0.000 2.096 172 R HA -0.121 4.219 4.340 0.000 0.000 0.235 172 R C 2.534 178.693 176.300 -0.235 0.000 1.127 172 R CA 1.340 57.245 56.100 -0.325 0.000 0.968 172 R CB -0.130 29.922 30.300 -0.414 0.000 0.861 172 R HN 0.278 nan 8.270 nan 0.000 0.440 173 R N 0.214 120.569 120.500 -0.240 0.000 2.073 173 R HA -0.104 4.236 4.340 0.000 0.000 0.234 173 R C 2.056 178.130 176.300 -0.376 0.000 1.134 173 R CA 1.729 57.670 56.100 -0.264 0.000 0.952 173 R CB -0.275 29.740 30.300 -0.475 0.000 0.850 173 R HN 0.151 nan 8.270 nan 0.000 0.433 174 V N 1.742 121.280 119.914 -0.627 0.000 2.332 174 V HA -0.268 3.852 4.120 0.000 0.000 0.248 174 V C 2.461 178.033 176.094 -0.869 0.000 1.055 174 V CA 1.660 63.464 62.300 -0.827 0.000 1.038 174 V CB -0.400 30.769 31.823 -1.090 0.000 0.651 174 V HN 0.338 nan 8.190 nan 0.000 0.450 175 L N -0.668 120.158 121.223 -0.661 0.000 2.017 175 L HA -0.157 4.183 4.340 0.000 0.000 0.208 175 L C 2.502 179.335 176.870 -0.062 0.000 1.073 175 L CA 1.242 55.879 54.840 -0.339 0.000 0.745 175 L CB -0.731 41.175 42.059 -0.255 0.000 0.894 175 L HN 0.200 nan 8.230 nan 0.000 0.432 176 V N 0.031 119.944 119.914 -0.002 0.000 2.287 176 V HA -0.288 3.832 4.120 0.000 0.000 0.248 176 V C 2.405 178.669 176.094 0.283 0.000 1.053 176 V CA 1.898 64.296 62.300 0.163 0.000 1.027 176 V CB -0.516 31.505 31.823 0.329 0.000 0.646 176 V HN 0.466 nan 8.190 nan 0.000 0.447 177 E N -1.016 119.362 120.200 0.297 0.000 2.038 177 E HA -0.253 4.097 4.350 0.000 0.000 0.195 177 E C 2.126 178.929 176.600 0.340 0.000 1.000 177 E CA 1.749 58.354 56.400 0.342 0.000 0.803 177 E CB -0.245 29.590 29.700 0.224 0.000 0.750 177 E HN 0.638 nan 8.360 nan 0.000 0.448 178 W N 0.853 122.212 121.300 0.099 0.000 2.338 178 W HA -0.120 4.540 4.660 0.000 0.000 0.304 178 W C 2.060 178.614 176.519 0.058 0.000 1.212 178 W CA 0.828 58.206 57.345 0.056 0.000 1.264 178 W CB -0.849 28.617 29.460 0.010 0.000 1.142 178 W HN 0.108 nan 8.180 nan 0.000 0.512 179 L N -0.091 121.310 121.223 0.297 0.000 2.418 179 L HA -0.014 4.326 4.340 0.000 0.000 0.218 179 L C 1.188 178.151 176.870 0.155 0.000 1.125 179 L CA 0.607 55.553 54.840 0.178 0.000 0.835 179 L CB -0.617 41.514 42.059 0.120 0.000 0.953 179 L HN -0.075 nan 8.230 nan 0.000 0.454 180 K N 0.572 121.103 120.400 0.218 0.000 3.035 180 K HA -0.235 4.085 4.320 0.000 0.000 0.262 180 K C -0.314 176.377 176.600 0.151 0.000 1.024 180 K CA 0.807 57.253 56.287 0.265 0.000 0.748 180 K CB -1.351 31.275 32.500 0.210 0.000 1.247 180 K HN 0.258 nan 8.250 nan 0.000 0.482 181 D N -0.159 120.252 120.400 0.019 0.000 2.473 181 D HA 0.202 4.842 4.640 0.000 0.000 0.253 181 D C -1.988 174.130 176.300 -0.304 0.000 1.233 181 D CA -2.098 51.831 54.000 -0.119 0.000 0.908 181 D CB 1.355 42.129 40.800 -0.044 0.000 1.170 181 D HN -0.115 nan 8.370 nan 0.000 0.558 182 P HA 0.065 nan 4.420 nan 0.000 0.274 182 P C 0.867 177.968 177.300 -0.331 0.000 1.352 182 P CA -0.020 62.687 63.100 -0.655 0.000 0.947 182 P CB 0.349 31.265 31.700 -1.308 0.000 1.437 183 S N 0.572 116.139 115.700 -0.223 0.000 2.420 183 S HA -0.215 4.255 4.470 0.000 0.000 0.237 183 S C 1.708 176.255 174.600 -0.089 0.000 1.023 183 S CA 1.173 59.293 58.200 -0.133 0.000 0.991 183 S CB -0.947 62.200 63.200 -0.090 0.000 0.792 183 S HN 0.295 nan 8.310 nan 0.000 0.488 184 Q N -0.194 119.561 119.800 -0.074 0.000 2.319 184 Q HA 0.204 4.544 4.340 0.000 0.000 0.209 184 Q C 1.598 177.622 176.000 0.039 0.000 0.884 184 Q CA 0.020 55.811 55.803 -0.021 0.000 0.938 184 Q CB 0.159 28.880 28.738 -0.030 0.000 1.098 184 Q HN 0.446 nan 8.270 nan 0.000 0.517 185 E N 1.564 121.773 120.200 0.016 0.000 2.007 185 E HA -0.158 4.192 4.350 0.000 0.000 0.194 185 E C 2.041 178.706 176.600 0.108 0.000 0.999 185 E CA 1.073 57.545 56.400 0.120 0.000 0.811 185 E CB -0.329 29.408 29.700 0.061 0.000 0.762 185 E HN 0.350 nan 8.360 nan 0.000 0.450 186 L N 0.796 122.000 121.223 -0.033 0.000 2.042 186 L HA -0.199 4.141 4.340 0.000 0.000 0.210 186 L C 2.687 179.475 176.870 -0.137 0.000 1.076 186 L CA 1.543 56.307 54.840 -0.126 0.000 0.749 186 L CB -0.472 41.476 42.059 -0.185 0.000 0.893 186 L HN 0.216 nan 8.230 nan 0.000 0.432 187 E N 0.133 120.296 120.200 -0.062 0.000 2.072 187 E HA -0.248 4.102 4.350 0.000 0.000 0.191 187 E C 2.173 178.768 176.600 -0.008 0.000 0.985 187 E CA 1.011 57.384 56.400 -0.046 0.000 0.801 187 E CB -0.095 29.599 29.700 -0.010 0.000 0.750 187 E HN 0.349 nan 8.360 nan 0.000 0.452 188 F N 1.634 121.554 119.950 -0.051 0.000 2.069 188 F HA -0.181 4.346 4.527 0.000 0.000 0.298 188 F C 1.934 177.728 175.800 -0.010 0.000 1.113 188 F CA 1.680 59.661 58.000 -0.031 0.000 1.214 188 F CB -0.422 38.563 39.000 -0.025 0.000 0.978 188 F HN -0.003 nan 8.300 nan 0.000 0.474 189 I N 0.650 121.100 120.570 -0.200 0.000 2.208 189 I HA -0.341 3.829 4.170 0.000 0.000 0.245 189 I C 2.719 178.638 176.117 -0.330 0.000 1.097 189 I CA 1.341 62.486 61.300 -0.258 0.000 1.363 189 I CB -1.105 36.858 38.000 -0.063 0.000 1.051 189 I HN 0.288 nan 8.210 nan 0.000 0.413 190 A N 0.386 123.043 122.820 -0.273 0.000 1.940 190 A HA -0.322 3.998 4.320 0.000 0.000 0.219 190 A C 1.999 179.498 177.584 -0.141 0.000 1.176 190 A CA 2.444 54.372 52.037 -0.182 0.000 0.631 190 A CB -0.761 18.139 19.000 -0.167 0.000 0.814 190 A HN 0.492 nan 8.150 nan 0.000 0.446 191 D N -0.530 119.747 120.400 -0.204 0.000 2.117 191 D HA -0.123 4.517 4.640 0.000 0.000 0.198 191 D C 1.749 177.923 176.300 -0.211 0.000 0.982 191 D CA 1.147 55.041 54.000 -0.178 0.000 0.828 191 D CB -0.083 40.616 40.800 -0.169 0.000 0.967 191 D HN 0.294 nan 8.370 nan 0.000 0.464 192 I N 0.560 120.923 120.570 -0.344 0.000 2.179 192 I HA -0.192 3.978 4.170 0.000 0.000 0.242 192 I C 2.351 178.381 176.117 -0.145 0.000 1.088 192 I CA 0.867 62.024 61.300 -0.238 0.000 1.357 192 I CB -1.047 36.820 38.000 -0.221 0.000 1.051 192 I HN 0.226 nan 8.210 nan 0.000 0.409 193 L N 0.623 121.728 121.223 -0.196 0.000 2.353 193 L HA -0.187 4.153 4.340 0.000 0.000 0.220 193 L C 2.221 179.055 176.870 -0.059 0.000 1.133 193 L CA 0.901 55.638 54.840 -0.171 0.000 0.798 193 L CB -0.664 41.216 42.059 -0.297 0.000 0.922 193 L HN 0.433 nan 8.230 nan 0.000 0.445 194 N N -0.013 118.655 118.700 -0.053 0.000 2.457 194 N HA -0.143 4.597 4.740 0.000 0.000 0.180 194 N C 1.584 177.087 175.510 -0.012 0.000 1.050 194 N CA 0.693 53.731 53.050 -0.019 0.000 0.906 194 N CB 0.320 38.796 38.487 -0.019 0.000 0.968 194 N HN 0.532 nan 8.380 nan 0.000 0.445 195 Q N -0.771 119.017 119.800 -0.021 0.000 2.349 195 Q HA 0.064 4.404 4.340 0.000 0.000 0.209 195 Q C -0.512 175.497 176.000 0.015 0.000 0.920 195 Q CA 0.469 56.270 55.803 -0.003 0.000 0.901 195 Q CB 0.720 29.452 28.738 -0.010 0.000 1.021 195 Q HN 0.104 nan 8.270 nan 0.000 0.519 196 D N -0.762 119.648 120.400 0.016 0.000 2.323 196 D HA 0.268 4.908 4.640 0.000 0.000 0.242 196 D C -0.364 175.970 176.300 0.055 0.000 1.347 196 D CA -0.254 53.773 54.000 0.045 0.000 0.988 196 D CB 1.118 41.952 40.800 0.057 0.000 1.314 196 D HN 0.072 nan 8.370 nan 0.000 0.564 197 A N 3.479 126.353 122.820 0.090 0.000 2.248 197 A HA -0.064 4.256 4.320 0.000 0.000 0.210 197 A C 1.372 179.175 177.584 0.364 0.000 1.174 197 A CA 0.918 53.055 52.037 0.167 0.000 0.750 197 A CB 0.008 19.097 19.000 0.149 0.000 0.780 197 A HN 0.462 nan 8.150 nan 0.000 0.478 198 K N -0.130 120.434 120.400 0.274 0.000 2.438 198 K HA 0.087 4.407 4.320 0.000 0.000 0.205 198 K C 0.102 176.880 176.600 0.296 0.000 1.033 198 K CA -0.398 56.088 56.287 0.331 0.000 1.089 198 K CB 0.267 32.877 32.500 0.183 0.000 0.857 198 K HN 0.328 nan 8.250 nan 0.000 0.522 199 N N 1.463 120.275 118.700 0.186 0.000 2.417 199 N HA -0.122 4.618 4.740 0.000 0.000 0.272 199 N C 0.549 176.111 175.510 0.086 0.000 1.304 199 N CA 0.454 53.561 53.050 0.096 0.000 0.906 199 N CB 0.273 38.773 38.487 0.023 0.000 1.135 199 N HN 0.182 nan 8.380 nan 0.000 0.483 200 Y N 4.801 125.058 120.300 -0.071 0.000 2.114 200 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 200 Y C 2.131 177.826 175.900 -0.341 0.000 1.165 200 Y CA 1.874 59.867 58.100 -0.178 0.000 1.148 200 Y CB -0.020 38.240 38.460 -0.333 0.000 0.972 200 Y HN 0.712 nan 8.280 nan 0.000 0.504 201 H N -1.264 117.627 119.070 -0.298 0.000 2.389 201 H HA -0.087 4.469 4.556 0.000 0.000 0.299 201 H C 2.329 176.961 175.328 -1.159 0.000 1.081 201 H CA 1.131 56.718 56.048 -0.767 0.000 1.345 201 H CB -0.676 28.346 29.762 -1.233 0.000 1.393 201 H HN 0.491 nan 8.280 nan 0.000 0.520 202 A N 0.906 123.118 122.820 -1.012 0.000 1.877 202 A HA -0.176 4.144 4.320 0.000 0.000 0.216 202 A C 2.280 179.554 177.584 -0.517 0.000 1.186 202 A CA 1.327 52.803 52.037 -0.935 0.000 0.620 202 A CB -1.177 17.488 19.000 -0.557 0.000 0.822 202 A HN 0.434 nan 8.150 nan 0.000 0.443 203 W N -0.413 120.681 121.300 -0.343 0.000 2.388 203 W HA -0.121 4.539 4.660 0.000 0.000 0.294 203 W C 2.654 178.982 176.519 -0.319 0.000 1.212 203 W CA 1.342 58.514 57.345 -0.289 0.000 1.271 203 W CB -0.130 29.132 29.460 -0.331 0.000 1.126 203 W HN 0.494 nan 8.180 nan 0.000 0.535 204 Q N -0.499 119.207 119.800 -0.156 0.000 2.079 204 Q HA -0.282 4.058 4.340 0.000 0.000 0.200 204 Q C 2.082 178.088 176.000 0.010 0.000 0.974 204 Q CA 1.931 57.654 55.803 -0.134 0.000 0.840 204 Q CB -0.319 28.334 28.738 -0.141 0.000 0.898 204 Q HN 0.385 nan 8.270 nan 0.000 0.430 205 H N 0.080 119.089 119.070 -0.102 0.000 2.357 205 H HA -0.030 4.526 4.556 0.000 0.000 0.301 205 H C 2.067 177.512 175.328 0.195 0.000 1.082 205 H CA 1.884 57.995 56.048 0.105 0.000 1.342 205 H CB 0.118 29.950 29.762 0.115 0.000 1.389 205 H HN 0.111 nan 8.280 nan 0.000 0.511 206 R N 0.048 120.573 120.500 0.042 0.000 2.081 206 R HA -0.136 4.205 4.340 0.000 0.000 0.235 206 R C 2.274 178.548 176.300 -0.044 0.000 1.131 206 R CA 1.828 57.913 56.100 -0.025 0.000 0.960 206 R CB 0.023 30.291 30.300 -0.054 0.000 0.856 206 R HN 0.524 nan 8.270 nan 0.000 0.436 207 Q N -1.097 118.657 119.800 -0.078 0.000 2.079 207 Q HA -0.226 4.114 4.340 0.000 0.000 0.200 207 Q C 1.728 177.741 176.000 0.021 0.000 0.974 207 Q CA 1.670 57.344 55.803 -0.215 0.000 0.840 207 Q CB -0.252 28.089 28.738 -0.662 0.000 0.898 207 Q HN 0.473 nan 8.270 nan 0.000 0.430 208 W N 0.976 122.217 121.300 -0.097 0.000 2.355 208 W HA -0.201 4.459 4.660 0.000 0.000 0.309 208 W C 1.855 178.358 176.519 -0.027 0.000 1.206 208 W CA 1.350 58.675 57.345 -0.034 0.000 1.284 208 W CB -0.394 29.045 29.460 -0.036 0.000 1.145 208 W HN -0.183 nan 8.180 nan 0.000 0.502 209 V N 1.577 121.350 119.914 -0.234 0.000 2.255 209 V HA -0.359 3.761 4.120 0.000 0.000 0.247 209 V C 2.316 178.243 176.094 -0.277 0.000 1.051 209 V CA 2.318 64.396 62.300 -0.369 0.000 1.018 209 V CB -1.054 30.634 31.823 -0.225 0.000 0.641 209 V HN 0.251 nan 8.190 nan 0.000 0.445 210 I N -0.490 119.899 120.570 -0.301 0.000 2.163 210 I HA -0.335 3.835 4.170 0.000 0.000 0.243 210 I C 2.663 178.355 176.117 -0.707 0.000 1.085 210 I CA 2.060 63.048 61.300 -0.519 0.000 1.347 210 I CB -0.344 37.324 38.000 -0.553 0.000 1.044 210 I HN 0.402 nan 8.210 nan 0.000 0.408 211 Q N 0.663 120.211 119.800 -0.420 0.000 1.990 211 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 211 Q C 2.200 178.090 176.000 -0.183 0.000 0.980 211 Q CA 1.377 57.099 55.803 -0.134 0.000 0.832 211 Q CB 0.117 28.971 28.738 0.193 0.000 0.897 211 Q HN 0.309 nan 8.270 nan 0.000 0.427 212 E N -0.235 119.712 120.200 -0.421 0.000 2.118 212 E HA -0.166 4.184 4.350 0.000 0.000 0.195 212 E C 1.356 177.520 176.600 -0.727 0.000 0.992 212 E CA 1.096 57.109 56.400 -0.645 0.000 0.804 212 E CB -0.027 28.983 29.700 -1.150 0.000 0.741 212 E HN 0.411 nan 8.360 nan 0.000 0.458 213 F N -0.335 119.398 119.950 -0.362 0.000 2.653 213 F HA 0.294 4.821 4.527 0.000 0.000 0.304 213 F C 0.475 176.163 175.800 -0.187 0.000 1.092 213 F CA -0.336 57.515 58.000 -0.249 0.000 1.279 213 F CB 0.259 39.096 39.000 -0.272 0.000 1.044 213 F HN -0.273 nan 8.300 nan 0.000 0.564 214 R N 1.120 121.565 120.500 -0.091 0.000 3.264 214 R HA -0.177 4.163 4.340 0.000 0.000 0.251 214 R C -0.692 175.532 176.300 -0.128 0.000 0.971 214 R CA 0.174 56.260 56.100 -0.023 0.000 0.658 214 R CB -2.027 28.367 30.300 0.157 0.000 1.095 214 R HN 0.328 nan 8.270 nan 0.000 0.443 215 L N -0.319 120.673 121.223 -0.386 0.000 2.923 215 L HA 0.145 4.485 4.340 0.000 0.000 0.231 215 L C 1.034 177.734 176.870 -0.282 0.000 1.300 215 L CA -0.323 54.370 54.840 -0.246 0.000 1.184 215 L CB -0.143 41.791 42.059 -0.207 0.000 1.511 215 L HN 0.327 nan 8.230 nan 0.000 0.448 216 W N -0.516 120.780 121.300 -0.006 0.000 2.476 216 W HA -0.039 4.621 4.660 0.000 0.000 0.281 216 W C 1.850 178.361 176.519 -0.014 0.000 1.230 216 W CA -0.029 57.308 57.345 -0.014 0.000 1.287 216 W CB -0.059 29.371 29.460 -0.050 0.000 1.108 216 W HN 0.326 nan 8.180 nan 0.000 0.567 217 D N 0.294 120.804 120.400 0.184 0.000 2.191 217 D HA -0.221 4.419 4.640 0.000 0.000 0.195 217 D C 1.276 177.619 176.300 0.071 0.000 1.003 217 D CA 1.466 55.527 54.000 0.103 0.000 0.867 217 D CB -0.575 40.264 40.800 0.064 0.000 0.926 217 D HN 0.344 nan 8.370 nan 0.000 0.450 218 N N -0.188 118.546 118.700 0.058 0.000 2.184 218 N HA -0.023 4.717 4.740 0.000 0.000 0.206 218 N C 1.139 176.702 175.510 0.087 0.000 1.151 218 N CA -0.026 53.055 53.050 0.052 0.000 0.878 218 N CB 0.931 39.432 38.487 0.024 0.000 1.014 218 N HN 0.069 nan 8.380 nan 0.000 0.512 219 E N 1.463 121.730 120.200 0.113 0.000 2.106 219 E HA -0.061 4.289 4.350 0.000 0.000 0.192 219 E C 1.763 178.476 176.600 0.188 0.000 0.984 219 E CA 0.674 57.180 56.400 0.177 0.000 0.806 219 E CB -0.082 29.740 29.700 0.202 0.000 0.750 219 E HN 0.116 nan 8.360 nan 0.000 0.458 220 L N 0.872 122.164 121.223 0.115 0.000 2.131 220 L HA -0.139 4.201 4.340 0.000 0.000 0.210 220 L C 2.346 179.221 176.870 0.009 0.000 1.092 220 L CA 1.893 56.755 54.840 0.037 0.000 0.759 220 L CB -0.587 41.464 42.059 -0.014 0.000 0.903 220 L HN 0.279 nan 8.230 nan 0.000 0.435 221 Q N -1.990 117.837 119.800 0.045 0.000 2.079 221 Q HA -0.286 4.054 4.340 0.000 0.000 0.200 221 Q C 2.274 178.316 176.000 0.070 0.000 0.974 221 Q CA 1.895 57.718 55.803 0.034 0.000 0.840 221 Q CB -0.425 28.342 28.738 0.047 0.000 0.898 221 Q HN 0.579 nan 8.270 nan 0.000 0.430 222 Y N 0.517 120.817 120.300 0.001 0.000 2.181 222 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 222 Y C 2.039 177.952 175.900 0.023 0.000 1.146 222 Y CA 1.505 59.616 58.100 0.019 0.000 1.164 222 Y CB -0.413 38.073 38.460 0.043 0.000 0.982 222 Y HN -0.030 nan 8.280 nan 0.000 0.515 223 V N 0.554 120.478 119.914 0.017 0.000 2.332 223 V HA -0.324 3.796 4.120 0.000 0.000 0.248 223 V C 2.075 178.031 176.094 -0.229 0.000 1.055 223 V CA 2.310 64.537 62.300 -0.121 0.000 1.038 223 V CB -0.643 31.130 31.823 -0.082 0.000 0.651 223 V HN 0.396 nan 8.190 nan 0.000 0.450 224 D N -0.818 119.470 120.400 -0.186 0.000 2.144 224 D HA -0.190 4.450 4.640 0.000 0.000 0.199 224 D C 2.170 178.380 176.300 -0.150 0.000 0.984 224 D CA 1.343 55.230 54.000 -0.188 0.000 0.834 224 D CB -0.221 40.485 40.800 -0.156 0.000 0.955 224 D HN 0.540 nan 8.370 nan 0.000 0.465 225 Q N 0.319 120.031 119.800 -0.147 0.000 2.050 225 Q HA -0.125 4.216 4.340 0.000 0.000 0.202 225 Q C 2.342 178.237 176.000 -0.175 0.000 0.980 225 Q CA 0.907 56.629 55.803 -0.135 0.000 0.840 225 Q CB -0.104 28.562 28.738 -0.121 0.000 0.898 225 Q HN 0.288 nan 8.270 nan 0.000 0.424 226 L N 0.483 121.539 121.223 -0.278 0.000 2.141 226 L HA -0.155 4.185 4.340 0.000 0.000 0.209 226 L C 2.489 179.265 176.870 -0.157 0.000 1.094 226 L CA 0.607 55.312 54.840 -0.224 0.000 0.763 226 L CB -0.366 41.539 42.059 -0.256 0.000 0.908 226 L HN 0.329 nan 8.230 nan 0.000 0.437 227 L N 0.012 121.112 121.223 -0.205 0.000 2.201 227 L HA -0.216 4.124 4.340 0.000 0.000 0.212 227 L C 2.648 179.465 176.870 -0.088 0.000 1.105 227 L CA 1.155 55.871 54.840 -0.205 0.000 0.775 227 L CB -0.328 41.525 42.059 -0.344 0.000 0.913 227 L HN 0.276 nan 8.230 nan 0.000 0.440 228 K N 0.407 120.764 120.400 -0.073 0.000 2.062 228 K HA -0.161 4.159 4.320 0.000 0.000 0.205 228 K C 1.872 178.460 176.600 -0.021 0.000 1.051 228 K CA 1.141 57.410 56.287 -0.030 0.000 0.941 228 K CB 0.132 32.616 32.500 -0.027 0.000 0.719 228 K HN 0.288 nan 8.250 nan 0.000 0.440 229 E N -0.100 120.079 120.200 -0.035 0.000 2.077 229 E HA -0.141 4.209 4.350 0.000 0.000 0.193 229 E C -0.042 176.560 176.600 0.003 0.000 0.989 229 E CA 0.900 57.290 56.400 -0.017 0.000 0.800 229 E CB 0.175 29.859 29.700 -0.027 0.000 0.746 229 E HN 0.169 nan 8.360 nan 0.000 0.452 230 D N -0.520 119.882 120.400 0.003 0.000 2.351 230 D HA 0.003 4.643 4.640 0.000 0.000 0.235 230 D C -0.088 176.244 176.300 0.055 0.000 1.331 230 D CA -0.180 53.841 54.000 0.035 0.000 0.959 230 D CB 1.347 42.174 40.800 0.044 0.000 1.432 230 D HN -0.113 nan 8.370 nan 0.000 0.544 231 V N 4.458 124.421 119.914 0.083 0.000 3.186 231 V HA -0.046 4.074 4.120 0.000 0.000 0.270 231 V C 1.683 177.975 176.094 0.329 0.000 1.149 231 V CA 1.523 63.928 62.300 0.175 0.000 1.160 231 V CB -0.314 31.601 31.823 0.152 0.000 0.758 231 V HN 0.401 nan 8.190 nan 0.000 0.516 232 R N 0.256 120.874 120.500 0.197 0.000 2.317 232 R HA 0.118 4.458 4.340 0.000 0.000 0.208 232 R C 0.708 177.113 176.300 0.175 0.000 0.914 232 R CA -0.150 56.051 56.100 0.169 0.000 1.060 232 R CB -0.152 30.209 30.300 0.102 0.000 1.015 232 R HN 0.358 nan 8.270 nan 0.000 0.498 233 N N 1.653 120.463 118.700 0.184 0.000 2.400 233 N HA -0.061 4.679 4.740 0.000 0.000 0.267 233 N C 0.382 176.004 175.510 0.187 0.000 1.208 233 N CA 0.235 53.362 53.050 0.128 0.000 0.951 233 N CB 0.633 39.158 38.487 0.063 0.000 1.227 233 N HN 0.018 nan 8.380 nan 0.000 0.488 234 N N 1.726 120.502 118.700 0.126 0.000 2.309 234 N HA -0.070 4.670 4.740 0.000 0.000 0.182 234 N C 1.101 176.595 175.510 -0.027 0.000 1.018 234 N CA 1.086 54.199 53.050 0.105 0.000 0.876 234 N CB 0.264 38.769 38.487 0.031 0.000 0.972 234 N HN 0.378 nan 8.380 nan 0.000 0.434 235 S N -0.961 114.630 115.700 -0.182 0.000 2.382 235 S HA -0.066 4.404 4.470 0.000 0.000 0.228 235 S C 1.953 176.066 174.600 -0.811 0.000 1.027 235 S CA 0.936 58.795 58.200 -0.567 0.000 0.991 235 S CB -0.203 62.551 63.200 -0.744 0.000 0.823 235 S HN 0.175 nan 8.310 nan 0.000 0.469 236 V N -0.103 119.482 119.914 -0.549 0.000 2.427 236 V HA -0.138 3.982 4.120 0.000 0.000 0.248 236 V C 1.860 177.718 176.094 -0.393 0.000 1.051 236 V CA 1.302 63.290 62.300 -0.520 0.000 1.048 236 V CB -0.793 30.830 31.823 -0.334 0.000 0.666 236 V HN 0.567 nan 8.190 nan 0.000 0.456 237 W N 0.581 121.722 121.300 -0.264 0.000 2.388 237 W HA -0.146 4.514 4.660 0.000 0.000 0.294 237 W C 2.522 178.947 176.519 -0.157 0.000 1.212 237 W CA 1.678 58.870 57.345 -0.255 0.000 1.271 237 W CB -0.559 28.775 29.460 -0.210 0.000 1.126 237 W HN 0.310 nan 8.180 nan 0.000 0.535 238 N N 0.235 118.962 118.700 0.044 0.000 2.120 238 N HA -0.252 4.489 4.740 0.000 0.000 0.188 238 N C 1.739 177.290 175.510 0.068 0.000 1.024 238 N CA 1.774 54.851 53.050 0.044 0.000 0.852 238 N CB -0.351 38.079 38.487 -0.096 0.000 1.003 238 N HN 0.029 nan 8.380 nan 0.000 0.424 239 Q N 0.750 120.468 119.800 -0.136 0.000 2.124 239 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 239 Q C 2.098 178.208 176.000 0.183 0.000 0.977 239 Q CA 1.383 57.185 55.803 -0.002 0.000 0.850 239 Q CB -0.255 28.363 28.738 -0.199 0.000 0.901 239 Q HN 0.360 nan 8.270 nan 0.000 0.429 240 R N -1.016 119.512 120.500 0.047 0.000 2.091 240 R HA -0.214 4.126 4.340 0.000 0.000 0.238 240 R C 2.333 178.790 176.300 0.263 0.000 1.136 240 R CA 1.665 57.792 56.100 0.045 0.000 0.959 240 R CB -0.463 29.713 30.300 -0.206 0.000 0.856 240 R HN 0.503 nan 8.270 nan 0.000 0.437 241 H N -0.444 118.827 119.070 0.334 0.000 2.389 241 H HA -0.167 4.389 4.556 0.000 0.000 0.299 241 H C 1.780 177.357 175.328 0.415 0.000 1.081 241 H CA 1.798 58.163 56.048 0.529 0.000 1.345 241 H CB -0.197 29.870 29.762 0.508 0.000 1.393 241 H HN 0.251 nan 8.280 nan 0.000 0.520 242 F N 1.048 121.198 119.950 0.333 0.000 2.102 242 F HA -0.184 4.343 4.527 0.000 0.000 0.298 242 F C 2.396 178.341 175.800 0.242 0.000 1.105 242 F CA 1.384 59.554 58.000 0.283 0.000 1.239 242 F CB -0.705 38.449 39.000 0.256 0.000 0.991 242 F HN -0.060 nan 8.300 nan 0.000 0.474 243 V N 0.979 121.034 119.914 0.235 0.000 2.295 243 V HA -0.314 3.806 4.120 0.000 0.000 0.246 243 V C 2.440 178.435 176.094 -0.165 0.000 1.049 243 V CA 2.244 64.618 62.300 0.123 0.000 1.024 243 V CB -0.641 31.312 31.823 0.217 0.000 0.648 243 V HN 0.381 nan 8.190 nan 0.000 0.447 244 I N -0.030 120.434 120.570 -0.177 0.000 2.252 244 I HA -0.186 3.984 4.170 0.000 0.000 0.245 244 I C 2.556 178.364 176.117 -0.515 0.000 1.102 244 I CA 1.492 62.542 61.300 -0.418 0.000 1.385 244 I CB -0.482 37.150 38.000 -0.614 0.000 1.064 244 I HN 0.237 nan 8.210 nan 0.000 0.414 245 S N 0.918 116.397 115.700 -0.370 0.000 2.383 245 S HA -0.138 4.332 4.470 0.000 0.000 0.229 245 S C 1.565 175.963 174.600 -0.338 0.000 1.030 245 S CA 1.291 59.340 58.200 -0.252 0.000 1.002 245 S CB -0.361 62.793 63.200 -0.078 0.000 0.829 245 S HN 0.481 nan 8.310 nan 0.000 0.467 246 N N 0.684 119.068 118.700 -0.527 0.000 2.336 246 N HA 0.044 4.784 4.740 0.000 0.000 0.189 246 N C 1.284 176.260 175.510 -0.890 0.000 1.113 246 N CA 0.986 53.579 53.050 -0.761 0.000 0.858 246 N CB 0.352 38.138 38.487 -1.169 0.000 0.970 246 N HN 0.627 nan 8.380 nan 0.000 0.471 247 T N -1.890 112.257 114.554 -0.677 0.000 3.422 247 T HA -0.020 4.330 4.350 0.000 0.000 0.192 247 T C 2.034 176.515 174.700 -0.364 0.000 0.857 247 T CA 0.894 62.665 62.100 -0.547 0.000 1.400 247 T CB -0.763 67.846 68.868 -0.432 0.000 1.864 247 T HN 0.038 nan 8.240 nan 0.000 0.415 248 T N -0.627 113.738 114.554 -0.315 0.000 2.985 248 T HA 0.432 4.782 4.350 0.000 0.000 0.266 248 T C 1.419 175.966 174.700 -0.255 0.000 1.076 248 T CA 0.734 62.685 62.100 -0.250 0.000 1.135 248 T CB -1.222 67.511 68.868 -0.225 0.000 0.890 248 T HN 1.619 nan 8.240 nan 0.000 0.480 249 G N 0.321 108.916 108.800 -0.340 0.000 2.795 249 G HA2 -0.177 3.783 3.960 0.000 0.000 0.664 249 G HA3 -0.177 3.783 3.960 0.000 0.000 0.664 249 G C -0.224 174.473 174.900 -0.339 0.000 1.381 249 G CA -0.186 44.744 45.100 -0.282 0.000 0.853 249 G HN 0.355 nan 8.290 nan 0.000 0.545 250 Y N 0.243 120.486 120.300 -0.094 0.000 2.458 250 Y HA 0.286 4.836 4.550 0.000 0.000 0.256 250 Y C 2.789 178.671 175.900 -0.031 0.000 1.159 250 Y CA 0.965 59.025 58.100 -0.067 0.000 1.261 250 Y CB 0.838 39.255 38.460 -0.072 0.000 1.119 250 Y HN 0.445 nan 8.280 nan 0.000 0.524 251 S N -0.558 115.191 115.700 0.081 0.000 2.406 251 S HA -0.147 4.323 4.470 0.000 0.000 0.228 251 S C 0.457 175.080 174.600 0.038 0.000 1.020 251 S CA 0.508 58.746 58.200 0.063 0.000 0.965 251 S CB -0.338 62.883 63.200 0.034 0.000 0.798 251 S HN 0.432 nan 8.310 nan 0.000 0.488 252 D N 1.315 121.715 120.400 0.001 0.000 2.368 252 D HA 0.041 4.681 4.640 0.000 0.000 0.268 252 D C 1.195 177.502 176.300 0.012 0.000 1.298 252 D CA 0.082 54.076 54.000 -0.011 0.000 0.938 252 D CB 0.455 41.226 40.800 -0.048 0.000 1.101 252 D HN 0.077 nan 8.370 nan 0.000 0.509 253 R N 3.245 123.762 120.500 0.028 0.000 2.133 253 R HA -0.245 4.095 4.340 0.000 0.000 0.247 253 R C 1.996 178.314 176.300 0.029 0.000 1.151 253 R CA 1.465 57.592 56.100 0.044 0.000 0.971 253 R CB -0.345 29.983 30.300 0.047 0.000 0.866 253 R HN 0.569 nan 8.270 nan 0.000 0.447 254 A N 0.604 123.430 122.820 0.010 0.000 1.902 254 A HA -0.109 4.211 4.320 0.000 0.000 0.217 254 A C 2.395 179.977 177.584 -0.003 0.000 1.181 254 A CA 1.396 53.434 52.037 0.002 0.000 0.623 254 A CB -0.453 18.541 19.000 -0.010 0.000 0.818 254 A HN 0.120 nan 8.150 nan 0.000 0.443 255 V N -0.314 119.589 119.914 -0.019 0.000 2.270 255 V HA -0.222 3.898 4.120 0.000 0.000 0.245 255 V C 2.472 178.579 176.094 0.022 0.000 1.043 255 V CA 1.919 64.197 62.300 -0.036 0.000 1.014 255 V CB -0.842 30.915 31.823 -0.110 0.000 0.645 255 V HN 0.582 nan 8.190 nan 0.000 0.447 256 L N 0.799 122.056 121.223 0.058 0.000 1.990 256 L HA -0.243 4.097 4.340 0.000 0.000 0.213 256 L C 2.545 179.446 176.870 0.051 0.000 1.072 256 L CA 2.768 57.670 54.840 0.103 0.000 0.755 256 L CB -0.817 41.291 42.059 0.082 0.000 0.889 256 L HN 0.579 nan 8.230 nan 0.000 0.432 257 E N -0.438 119.781 120.200 0.031 0.000 2.058 257 E HA -0.304 4.046 4.350 0.000 0.000 0.194 257 E C 2.452 179.074 176.600 0.036 0.000 0.997 257 E CA 1.801 58.212 56.400 0.019 0.000 0.801 257 E CB -0.464 29.249 29.700 0.022 0.000 0.746 257 E HN 0.456 nan 8.360 nan 0.000 0.450 258 R N 0.078 120.603 120.500 0.042 0.000 2.083 258 R HA -0.188 4.152 4.340 0.000 0.000 0.237 258 R C 2.111 178.480 176.300 0.114 0.000 1.137 258 R CA 1.780 57.913 56.100 0.054 0.000 0.951 258 R CB -0.190 30.122 30.300 0.019 0.000 0.851 258 R HN 0.234 nan 8.270 nan 0.000 0.434 259 E N 0.131 120.416 120.200 0.141 0.000 2.058 259 E HA -0.149 4.201 4.350 0.000 0.000 0.194 259 E C 2.082 178.845 176.600 0.271 0.000 0.997 259 E CA 1.300 57.861 56.400 0.269 0.000 0.801 259 E CB -0.317 29.589 29.700 0.343 0.000 0.746 259 E HN 0.207 nan 8.360 nan 0.000 0.450 260 V N 1.817 121.801 119.914 0.118 0.000 2.358 260 V HA -0.235 3.885 4.120 0.000 0.000 0.246 260 V C 2.474 178.584 176.094 0.027 0.000 1.047 260 V CA 1.442 63.759 62.300 0.028 0.000 1.035 260 V CB -0.434 31.346 31.823 -0.072 0.000 0.658 260 V HN 0.196 nan 8.190 nan 0.000 0.452 261 Q N -0.755 119.076 119.800 0.053 0.000 2.030 261 Q HA -0.243 4.098 4.340 0.000 0.000 0.204 261 Q C 2.151 178.190 176.000 0.065 0.000 0.986 261 Q CA 2.261 58.085 55.803 0.035 0.000 0.843 261 Q CB -0.667 28.102 28.738 0.051 0.000 0.904 261 Q HN 0.770 nan 8.270 nan 0.000 0.420 262 Y N 1.786 122.101 120.300 0.025 0.000 2.097 262 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 262 Y C 2.341 178.288 175.900 0.079 0.000 1.152 262 Y CA 2.247 60.376 58.100 0.048 0.000 1.136 262 Y CB -0.533 37.971 38.460 0.073 0.000 0.975 262 Y HN 0.104 nan 8.280 nan 0.000 0.498 263 T N 1.330 115.961 114.554 0.128 0.000 2.708 263 T HA -0.203 4.147 4.350 0.000 0.000 0.266 263 T C 2.061 176.619 174.700 -0.237 0.000 1.037 263 T CA 1.822 63.936 62.100 0.023 0.000 1.146 263 T CB -0.626 68.349 68.868 0.178 0.000 0.865 263 T HN 0.330 nan 8.240 nan 0.000 0.435 264 L N 0.626 121.713 121.223 -0.226 0.000 2.131 264 L HA -0.086 4.254 4.340 0.000 0.000 0.210 264 L C 2.809 179.505 176.870 -0.290 0.000 1.092 264 L CA 1.083 55.734 54.840 -0.315 0.000 0.759 264 L CB -0.396 41.514 42.059 -0.247 0.000 0.903 264 L HN 0.196 nan 8.230 nan 0.000 0.435 265 E N 0.019 120.079 120.200 -0.233 0.000 2.107 265 E HA -0.181 4.169 4.350 0.000 0.000 0.191 265 E C 2.189 178.647 176.600 -0.237 0.000 0.982 265 E CA 1.241 57.515 56.400 -0.209 0.000 0.809 265 E CB 0.024 29.630 29.700 -0.157 0.000 0.756 265 E HN 0.189 nan 8.360 nan 0.000 0.459 266 M N -0.105 119.310 119.600 -0.308 0.000 2.175 266 M HA -0.042 4.438 4.480 0.000 0.000 0.264 266 M C 2.325 178.496 176.300 -0.215 0.000 1.063 266 M CA 1.058 56.214 55.300 -0.240 0.000 1.119 266 M CB -0.738 31.740 32.600 -0.203 0.000 1.377 266 M HN 0.184 nan 8.290 nan 0.000 0.415 267 I N 0.097 120.465 120.570 -0.337 0.000 2.226 267 I HA -0.327 3.844 4.170 0.000 0.000 0.245 267 I C 2.351 178.331 176.117 -0.228 0.000 1.100 267 I CA 1.265 62.325 61.300 -0.400 0.000 1.374 267 I CB -0.360 37.187 38.000 -0.756 0.000 1.057 267 I HN 0.332 nan 8.210 nan 0.000 0.413 268 K N 0.241 120.479 120.400 -0.269 0.000 2.057 268 K HA -0.183 4.137 4.320 0.000 0.000 0.207 268 K C 1.991 178.567 176.600 -0.041 0.000 1.049 268 K CA 1.231 57.353 56.287 -0.276 0.000 0.931 268 K CB -0.160 32.159 32.500 -0.303 0.000 0.714 268 K HN 0.133 nan 8.250 nan 0.000 0.440 269 L N 0.037 121.234 121.223 -0.043 0.000 2.109 269 L HA -0.071 4.269 4.340 0.000 0.000 0.207 269 L C 0.805 177.711 176.870 0.060 0.000 1.086 269 L CA 1.320 56.171 54.840 0.017 0.000 0.760 269 L CB 0.172 42.223 42.059 -0.012 0.000 0.910 269 L HN -0.127 nan 8.230 nan 0.000 0.437 270 V N -0.713 119.231 119.914 0.049 0.000 2.462 270 V HA 0.214 4.334 4.120 0.000 0.000 0.257 270 V C -1.738 174.430 176.094 0.124 0.000 0.944 270 V CA -0.776 61.585 62.300 0.101 0.000 0.903 270 V CB 0.985 32.858 31.823 0.083 0.000 1.128 270 V HN 0.044 nan 8.190 nan 0.000 0.486 271 P HA -0.166 nan 4.420 nan 0.000 0.217 271 P C 0.918 178.323 177.300 0.175 0.000 1.148 271 P CA 1.641 64.852 63.100 0.184 0.000 0.834 271 P CB 0.092 31.879 31.700 0.145 0.000 0.783 272 H N -3.383 115.871 119.070 0.306 0.000 2.529 272 H HA 0.127 4.684 4.556 0.000 0.000 0.277 272 H C 0.496 175.965 175.328 0.235 0.000 1.004 272 H CA -0.257 56.001 56.048 0.350 0.000 1.167 272 H CB -0.574 29.341 29.762 0.256 0.000 1.445 272 H HN -0.005 nan 8.280 nan 0.000 0.554 273 N N 1.527 120.344 118.700 0.196 0.000 2.399 273 N HA -0.072 4.668 4.740 0.000 0.000 0.259 273 N C 1.117 176.557 175.510 -0.116 0.000 1.160 273 N CA 0.151 53.224 53.050 0.039 0.000 0.946 273 N CB 0.608 39.104 38.487 0.015 0.000 1.156 273 N HN 0.382 nan 8.380 nan 0.000 0.489 274 E N 2.212 122.215 120.200 -0.329 0.000 2.160 274 E HA -0.182 4.168 4.350 0.000 0.000 0.195 274 E C 0.944 177.354 176.600 -0.317 0.000 0.991 274 E CA 0.987 57.039 56.400 -0.580 0.000 0.810 274 E CB 0.212 29.596 29.700 -0.526 0.000 0.742 274 E HN 0.642 nan 8.360 nan 0.000 0.466 275 S N 0.283 115.788 115.700 -0.324 0.000 2.359 275 S HA -0.221 4.249 4.470 0.000 0.000 0.224 275 S C 2.028 176.116 174.600 -0.854 0.000 1.035 275 S CA 1.169 59.061 58.200 -0.514 0.000 1.018 275 S CB -0.338 62.535 63.200 -0.545 0.000 0.876 275 S HN 0.514 nan 8.310 nan 0.000 0.448 276 A N 0.341 122.570 122.820 -0.984 0.000 1.908 276 A HA -0.141 4.179 4.320 0.000 0.000 0.218 276 A C 1.857 179.102 177.584 -0.565 0.000 1.181 276 A CA 1.437 52.824 52.037 -1.083 0.000 0.627 276 A CB -1.085 17.449 19.000 -0.777 0.000 0.818 276 A HN 0.686 nan 8.150 nan 0.000 0.445 277 W N 0.353 121.447 121.300 -0.344 0.000 2.358 277 W HA -0.144 4.516 4.660 0.000 0.000 0.303 277 W C 2.163 178.658 176.519 -0.040 0.000 1.208 277 W CA 1.188 58.456 57.345 -0.127 0.000 1.274 277 W CB -0.252 29.125 29.460 -0.138 0.000 1.138 277 W HN 0.331 nan 8.180 nan 0.000 0.515 278 N N -0.960 117.774 118.700 0.055 0.000 2.188 278 N HA -0.210 4.530 4.740 0.000 0.000 0.184 278 N C 1.382 176.900 175.510 0.014 0.000 1.018 278 N CA 1.332 54.391 53.050 0.015 0.000 0.858 278 N CB -1.131 37.325 38.487 -0.053 0.000 0.989 278 N HN 0.185 nan 8.380 nan 0.000 0.426 279 Y N 1.453 121.640 120.300 -0.187 0.000 2.145 279 Y HA -0.111 4.439 4.550 0.000 0.000 0.286 279 Y C 2.257 178.143 175.900 -0.024 0.000 1.145 279 Y CA 1.011 59.056 58.100 -0.091 0.000 1.148 279 Y CB -0.674 37.720 38.460 -0.111 0.000 0.981 279 Y HN -0.011 nan 8.280 nan 0.000 0.507 280 L N 0.989 122.184 121.223 -0.046 0.000 2.012 280 L HA -0.224 4.116 4.340 0.000 0.000 0.210 280 L C 2.509 179.421 176.870 0.071 0.000 1.073 280 L CA 2.526 57.341 54.840 -0.041 0.000 0.748 280 L CB -0.875 41.167 42.059 -0.027 0.000 0.891 280 L HN 0.272 nan 8.230 nan 0.000 0.431 281 K N -0.974 119.538 120.400 0.186 0.000 2.026 281 K HA -0.110 4.210 4.320 0.000 0.000 0.208 281 K C 2.021 178.559 176.600 -0.103 0.000 1.048 281 K CA 1.440 57.717 56.287 -0.018 0.000 0.929 281 K CB -0.747 31.637 32.500 -0.194 0.000 0.713 281 K HN 0.451 nan 8.250 nan 0.000 0.439 282 G N 1.800 110.524 108.800 -0.128 0.000 2.442 282 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 282 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 282 G C 1.458 176.217 174.900 -0.235 0.000 1.141 282 G CA 1.230 46.226 45.100 -0.173 0.000 0.763 282 G HN 0.579 nan 8.290 nan 0.000 0.554 283 I N -2.667 117.683 120.570 -0.366 0.000 3.578 283 I HA 0.348 4.518 4.170 0.000 0.000 0.295 283 I C 1.767 177.713 176.117 -0.285 0.000 1.280 283 I CA 0.464 61.476 61.300 -0.479 0.000 1.347 283 I CB 0.069 37.585 38.000 -0.807 0.000 1.051 283 I HN 0.078 nan 8.210 nan 0.000 0.460 284 L N 0.598 121.719 121.223 -0.169 0.000 2.685 284 L HA 0.114 4.455 4.340 0.000 0.000 0.235 284 L C 2.631 179.535 176.870 0.056 0.000 1.070 284 L CA 0.313 55.109 54.840 -0.073 0.000 0.888 284 L CB -0.277 41.720 42.059 -0.104 0.000 1.203 284 L HN 0.264 nan 8.230 nan 0.000 0.499 285 Q N 0.315 120.110 119.800 -0.008 0.000 2.135 285 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 285 Q C 1.028 177.042 176.000 0.024 0.000 0.981 285 Q CA 1.908 57.710 55.803 -0.001 0.000 0.856 285 Q CB -0.284 28.421 28.738 -0.056 0.000 0.902 285 Q HN 0.338 nan 8.270 nan 0.000 0.425 286 D N 0.761 121.172 120.400 0.018 0.000 2.097 286 D HA -0.103 4.537 4.640 0.000 0.000 0.195 286 D C 2.033 178.365 176.300 0.052 0.000 0.989 286 D CA 0.980 54.997 54.000 0.029 0.000 0.827 286 D CB -0.065 40.750 40.800 0.024 0.000 0.966 286 D HN 0.205 nan 8.370 nan 0.000 0.456 287 R N -0.021 120.534 120.500 0.091 0.000 2.189 287 R HA 0.161 4.501 4.340 0.000 0.000 0.218 287 R C 0.861 177.199 176.300 0.062 0.000 1.074 287 R CA 0.720 56.877 56.100 0.094 0.000 0.991 287 R CB -0.383 30.020 30.300 0.172 0.000 0.883 287 R HN 0.220 nan 8.270 nan 0.000 0.457 288 G N 0.127 108.988 108.800 0.102 0.000 3.363 288 G HA2 -0.130 3.830 3.960 0.000 0.000 0.685 288 G HA3 -0.130 3.830 3.960 0.000 0.000 0.685 288 G C 0.403 175.386 174.900 0.138 0.000 1.199 288 G CA -0.668 44.473 45.100 0.070 0.000 0.946 288 G HN 0.100 nan 8.290 nan 0.000 0.558 289 L N 1.682 122.990 121.223 0.141 0.000 2.042 289 L HA -0.140 4.200 4.340 0.000 0.000 0.210 289 L C 3.170 180.156 176.870 0.193 0.000 1.076 289 L CA 2.295 57.265 54.840 0.218 0.000 0.749 289 L CB -0.504 41.640 42.059 0.141 0.000 0.893 289 L HN 0.887 nan 8.230 nan 0.000 0.432 290 S N -0.302 115.451 115.700 0.087 0.000 2.442 290 S HA -0.242 4.228 4.470 0.000 0.000 0.236 290 S C 1.996 176.576 174.600 -0.032 0.000 1.007 290 S CA 0.871 59.098 58.200 0.045 0.000 0.965 290 S CB -0.538 62.676 63.200 0.023 0.000 0.773 290 S HN 0.415 nan 8.310 nan 0.000 0.504 291 R N 0.397 120.811 120.500 -0.143 0.000 2.241 291 R HA -0.042 4.298 4.340 0.000 0.000 0.224 291 R C -0.461 175.491 176.300 -0.579 0.000 1.101 291 R CA 0.792 56.653 56.100 -0.398 0.000 0.995 291 R CB -0.092 29.866 30.300 -0.570 0.000 0.870 291 R HN 0.580 nan 8.270 nan 0.000 0.463 292 Y N 0.715 121.035 120.300 0.032 0.000 2.919 292 Y HA 0.309 4.859 4.550 0.000 0.000 0.341 292 Y C -1.552 174.367 175.900 0.032 0.000 1.045 292 Y CA -2.558 55.560 58.100 0.031 0.000 1.218 292 Y CB 1.376 39.857 38.460 0.035 0.000 1.137 292 Y HN 0.057 nan 8.280 nan 0.000 0.577 293 P HA -0.221 nan 4.420 nan 0.000 0.216 293 P C 0.629 177.977 177.300 0.081 0.000 1.150 293 P CA 1.587 64.731 63.100 0.075 0.000 0.843 293 P CB 0.590 32.314 31.700 0.041 0.000 0.787 294 N N -0.416 118.335 118.700 0.086 0.000 2.331 294 N HA -0.077 4.663 4.740 0.000 0.000 0.180 294 N C 1.799 177.337 175.510 0.047 0.000 1.019 294 N CA 0.327 53.413 53.050 0.060 0.000 0.881 294 N CB -1.121 37.397 38.487 0.052 0.000 0.972 294 N HN 0.093 nan 8.380 nan 0.000 0.435 295 L N 0.881 122.145 121.223 0.069 0.000 1.990 295 L HA -0.141 4.199 4.340 0.000 0.000 0.213 295 L C 2.034 178.909 176.870 0.008 0.000 1.072 295 L CA 1.340 56.197 54.840 0.028 0.000 0.755 295 L CB -0.980 41.127 42.059 0.080 0.000 0.889 295 L HN 0.121 nan 8.230 nan 0.000 0.432 296 L N 0.340 121.589 121.223 0.043 0.000 1.971 296 L HA -0.280 4.060 4.340 0.000 0.000 0.215 296 L C 2.314 179.198 176.870 0.024 0.000 1.072 296 L CA 2.173 57.030 54.840 0.029 0.000 0.758 296 L CB -1.340 40.754 42.059 0.058 0.000 0.889 296 L HN 0.470 nan 8.230 nan 0.000 0.433 297 N N -0.228 118.493 118.700 0.034 0.000 2.061 297 N HA -0.240 4.500 4.740 0.000 0.000 0.193 297 N C 1.768 177.285 175.510 0.012 0.000 1.030 297 N CA 1.942 55.010 53.050 0.030 0.000 0.856 297 N CB -0.592 37.912 38.487 0.029 0.000 1.023 297 N HN 0.607 nan 8.380 nan 0.000 0.424 298 Q N 0.401 120.198 119.800 -0.005 0.000 2.135 298 Q HA -0.017 4.323 4.340 0.000 0.000 0.204 298 Q C 2.275 178.252 176.000 -0.038 0.000 0.981 298 Q CA 0.833 56.619 55.803 -0.028 0.000 0.856 298 Q CB -0.172 28.536 28.738 -0.049 0.000 0.902 298 Q HN 0.404 nan 8.270 nan 0.000 0.425 299 L N 0.237 121.435 121.223 -0.042 0.000 2.072 299 L HA -0.165 4.175 4.340 0.000 0.000 0.205 299 L C 2.323 179.203 176.870 0.016 0.000 1.079 299 L CA 0.767 55.591 54.840 -0.027 0.000 0.752 299 L CB -0.397 41.636 42.059 -0.045 0.000 0.906 299 L HN 0.249 nan 8.230 nan 0.000 0.436 300 L N -0.203 121.031 121.223 0.017 0.000 2.127 300 L HA -0.254 4.086 4.340 0.000 0.000 0.211 300 L C 2.038 178.930 176.870 0.037 0.000 1.089 300 L CA 1.009 55.868 54.840 0.033 0.000 0.757 300 L CB -0.579 41.506 42.059 0.043 0.000 0.899 300 L HN 0.319 nan 8.230 nan 0.000 0.434 301 D N -0.165 120.252 120.400 0.029 0.000 2.224 301 D HA -0.088 4.552 4.640 0.000 0.000 0.205 301 D C 2.222 178.559 176.300 0.062 0.000 0.965 301 D CA 0.969 54.990 54.000 0.035 0.000 0.852 301 D CB 0.057 40.868 40.800 0.019 0.000 0.947 301 D HN 0.336 nan 8.370 nan 0.000 0.494 302 L N 0.570 121.833 121.223 0.066 0.000 2.492 302 L HA -0.026 4.314 4.340 0.000 0.000 0.223 302 L C 2.309 179.278 176.870 0.166 0.000 1.132 302 L CA 0.156 55.079 54.840 0.138 0.000 0.850 302 L CB -0.113 41.984 42.059 0.063 0.000 0.966 302 L HN -0.080 nan 8.230 nan 0.000 0.454 303 Q N 0.683 120.539 119.800 0.094 0.000 2.082 303 Q HA -0.215 4.125 4.340 0.000 0.000 0.211 303 Q C -0.276 175.755 176.000 0.052 0.000 1.002 303 Q CA 2.290 58.131 55.803 0.062 0.000 0.868 303 Q CB -1.389 27.372 28.738 0.039 0.000 0.931 303 Q HN 0.465 nan 8.270 nan 0.000 0.414 304 P HA -0.099 nan 4.420 nan 0.000 0.205 304 P C 1.092 178.383 177.300 -0.015 0.000 1.193 304 P CA 1.939 65.049 63.100 0.016 0.000 0.929 304 P CB -0.375 31.334 31.700 0.016 0.000 0.772 305 S N -2.217 113.448 115.700 -0.058 0.000 2.701 305 S HA 0.020 4.490 4.470 0.000 0.000 0.220 305 S C 0.371 174.654 174.600 -0.528 0.000 0.954 305 S CA 0.046 58.092 58.200 -0.257 0.000 0.936 305 S CB -1.128 61.879 63.200 -0.322 0.000 0.777 305 S HN 0.363 nan 8.310 nan 0.000 0.518 306 H N -0.364 118.728 119.070 0.038 0.000 3.234 306 H HA 0.393 4.949 4.556 0.000 0.000 0.253 306 H C 0.211 175.556 175.328 0.028 0.000 1.171 306 H CA -0.237 55.838 56.048 0.044 0.000 0.990 306 H CB 0.173 29.966 29.762 0.053 0.000 2.344 306 H HN 0.286 nan 8.280 nan 0.000 0.713 307 S N 1.402 117.151 115.700 0.082 0.000 2.587 307 S HA 0.463 4.933 4.470 0.000 0.000 0.260 307 S C 0.390 174.949 174.600 -0.067 0.000 1.353 307 S CA 0.502 58.711 58.200 0.014 0.000 0.995 307 S CB 0.462 63.662 63.200 0.001 0.000 0.912 307 S HN 0.578 nan 8.310 nan 0.000 0.568 308 S N 1.221 116.838 115.700 -0.139 0.000 2.686 308 S HA 0.379 4.849 4.470 0.000 0.000 0.273 308 S C -2.831 171.589 174.600 -0.300 0.000 1.060 308 S CA -0.832 57.243 58.200 -0.208 0.000 0.845 308 S CB 1.046 64.014 63.200 -0.385 0.000 1.086 308 S HN 0.454 nan 8.310 nan 0.000 0.461 309 P HA -0.014 nan 4.420 nan 0.000 0.225 309 P C 0.904 177.939 177.300 -0.440 0.000 1.148 309 P CA 1.034 63.896 63.100 -0.395 0.000 0.779 309 P CB -0.326 31.141 31.700 -0.389 0.000 0.780 310 Y N -0.258 119.797 120.300 -0.408 0.000 2.184 310 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 310 Y C 2.762 178.050 175.900 -1.021 0.000 1.129 310 Y CA 0.306 57.969 58.100 -0.728 0.000 1.144 310 Y CB -0.933 36.817 38.460 -1.184 0.000 0.995 310 Y HN -0.158 nan 8.280 nan 0.000 0.513 311 L N 0.120 120.770 121.223 -0.955 0.000 2.017 311 L HA -0.213 4.127 4.340 0.000 0.000 0.208 311 L C 2.069 178.782 176.870 -0.263 0.000 1.073 311 L CA 1.526 55.943 54.840 -0.705 0.000 0.745 311 L CB -0.363 41.531 42.059 -0.274 0.000 0.894 311 L HN 0.239 nan 8.230 nan 0.000 0.432 312 I N -0.046 120.380 120.570 -0.239 0.000 2.286 312 I HA -0.273 3.897 4.170 0.000 0.000 0.248 312 I C 2.715 178.731 176.117 -0.170 0.000 1.115 312 I CA 1.096 62.286 61.300 -0.183 0.000 1.392 312 I CB -0.587 37.277 38.000 -0.226 0.000 1.065 312 I HN 0.326 nan 8.210 nan 0.000 0.418 313 A N 0.418 123.154 122.820 -0.140 0.000 1.930 313 A HA -0.198 4.122 4.320 0.000 0.000 0.217 313 A C 2.252 179.920 177.584 0.141 0.000 1.175 313 A CA 1.132 53.193 52.037 0.039 0.000 0.627 313 A CB -0.909 18.267 19.000 0.294 0.000 0.815 313 A HN 0.405 nan 8.150 nan 0.000 0.443 314 F N 0.515 120.440 119.950 -0.042 0.000 2.102 314 F HA -0.164 4.363 4.527 0.000 0.000 0.298 314 F C 2.053 177.823 175.800 -0.050 0.000 1.105 314 F CA 1.558 59.571 58.000 0.021 0.000 1.239 314 F CB -0.107 38.950 39.000 0.094 0.000 0.991 314 F HN 0.127 nan 8.300 nan 0.000 0.474 315 L N -0.589 120.715 121.223 0.136 0.000 2.043 315 L HA -0.287 4.053 4.340 0.000 0.000 0.212 315 L C 2.249 178.908 176.870 -0.351 0.000 1.075 315 L CA 1.167 55.898 54.840 -0.181 0.000 0.752 315 L CB -0.948 40.985 42.059 -0.210 0.000 0.891 315 L HN 0.044 nan 8.230 nan 0.000 0.432 316 V N -0.560 119.302 119.914 -0.087 0.000 2.515 316 V HA -0.253 3.867 4.120 0.000 0.000 0.250 316 V C 2.028 178.171 176.094 0.082 0.000 1.058 316 V CA 1.672 64.010 62.300 0.062 0.000 1.064 316 V CB -0.537 31.362 31.823 0.127 0.000 0.675 316 V HN 0.434 nan 8.190 nan 0.000 0.461 317 D N 0.062 120.484 120.400 0.036 0.000 2.144 317 D HA -0.053 4.587 4.640 0.000 0.000 0.200 317 D C 2.112 178.407 176.300 -0.009 0.000 0.978 317 D CA 1.146 55.143 54.000 -0.006 0.000 0.833 317 D CB 0.007 40.709 40.800 -0.164 0.000 0.961 317 D HN 0.393 nan 8.370 nan 0.000 0.470 318 I N -0.006 120.546 120.570 -0.030 0.000 2.202 318 I HA -0.263 3.907 4.170 0.000 0.000 0.242 318 I C 2.245 178.387 176.117 0.043 0.000 1.091 318 I CA 0.938 62.237 61.300 -0.002 0.000 1.368 318 I CB -0.382 37.599 38.000 -0.032 0.000 1.058 318 I HN 0.038 nan 8.210 nan 0.000 0.410 319 Y N 0.913 121.253 120.300 0.067 0.000 2.181 319 Y HA -0.309 4.241 4.550 0.000 0.000 0.288 319 Y C 2.743 178.650 175.900 0.011 0.000 1.146 319 Y CA 1.228 59.347 58.100 0.031 0.000 1.164 319 Y CB -0.254 38.224 38.460 0.029 0.000 0.982 319 Y HN 0.224 nan 8.280 nan 0.000 0.515 320 E N 0.675 120.991 120.200 0.193 0.000 2.058 320 E HA -0.288 4.062 4.350 0.000 0.000 0.194 320 E C 1.618 178.268 176.600 0.084 0.000 0.997 320 E CA 1.820 58.303 56.400 0.138 0.000 0.801 320 E CB -0.139 29.637 29.700 0.127 0.000 0.746 320 E HN 0.365 nan 8.360 nan 0.000 0.450 321 D N -0.594 119.847 120.400 0.069 0.000 2.123 321 D HA -0.113 4.527 4.640 0.000 0.000 0.200 321 D C 2.050 178.361 176.300 0.019 0.000 0.976 321 D CA 1.181 55.208 54.000 0.044 0.000 0.831 321 D CB 0.017 40.844 40.800 0.046 0.000 0.974 321 D HN 0.213 nan 8.370 nan 0.000 0.469 322 M N -0.320 119.303 119.600 0.038 0.000 2.082 322 M HA -0.171 4.309 4.480 0.000 0.000 0.258 322 M C 2.252 178.514 176.300 -0.063 0.000 1.069 322 M CA 1.198 56.509 55.300 0.019 0.000 1.102 322 M CB -0.353 32.297 32.600 0.083 0.000 1.336 322 M HN 0.107 nan 8.290 nan 0.000 0.404 323 L N -0.523 120.618 121.223 -0.137 0.000 2.187 323 L HA -0.212 4.128 4.340 0.000 0.000 0.213 323 L C 2.050 178.636 176.870 -0.473 0.000 1.100 323 L CA 1.200 55.789 54.840 -0.418 0.000 0.765 323 L CB -0.534 41.116 42.059 -0.682 0.000 0.904 323 L HN 0.345 nan 8.230 nan 0.000 0.437 324 E N -0.397 119.686 120.200 -0.195 0.000 2.299 324 E HA -0.022 4.329 4.350 0.000 0.000 0.193 324 E C 0.591 177.180 176.600 -0.019 0.000 0.998 324 E CA 0.224 56.607 56.400 -0.028 0.000 0.851 324 E CB 0.308 30.046 29.700 0.062 0.000 0.795 324 E HN 0.395 nan 8.360 nan 0.000 0.492 325 N N 1.955 120.632 118.700 -0.038 0.000 2.671 325 N HA 0.005 4.745 4.740 0.000 0.000 0.303 325 N C -0.916 174.574 175.510 -0.033 0.000 1.351 325 N CA 0.040 53.076 53.050 -0.024 0.000 0.991 325 N CB 0.947 39.423 38.487 -0.018 0.000 1.307 325 N HN 0.005 nan 8.380 nan 0.000 0.512 326 Q N -0.296 119.478 119.800 -0.043 0.000 2.417 326 Q HA -0.191 4.149 4.340 0.000 0.000 0.368 326 Q C 0.706 176.684 176.000 -0.037 0.000 1.359 326 Q CA 0.582 56.360 55.803 -0.041 0.000 1.122 326 Q CB -2.533 26.193 28.738 -0.020 0.000 1.295 326 Q HN 0.641 nan 8.270 nan 0.000 0.337 327 C N -1.448 117.823 119.300 -0.048 0.000 2.563 327 C HA 0.537 4.997 4.460 0.000 0.000 0.358 327 C C 0.744 175.717 174.990 -0.028 0.000 1.336 327 C CA -1.075 57.925 59.018 -0.030 0.000 2.454 327 C CB 0.814 28.541 27.740 -0.022 0.000 2.448 327 C HN 0.524 nan 8.230 nan 0.000 0.670 328 D N 1.276 121.665 120.400 -0.018 0.000 2.344 328 D HA 0.149 4.789 4.640 0.000 0.000 0.244 328 D C 0.352 176.637 176.300 -0.025 0.000 1.134 328 D CA 0.537 54.526 54.000 -0.017 0.000 0.930 328 D CB 0.190 40.984 40.800 -0.010 0.000 1.175 328 D HN 0.712 nan 8.370 nan 0.000 0.437 329 N N 0.860 119.544 118.700 -0.026 0.000 2.735 329 N HA -0.237 4.503 4.740 0.000 0.000 0.248 329 N C 1.144 176.624 175.510 -0.050 0.000 1.083 329 N CA 0.725 53.754 53.050 -0.035 0.000 0.703 329 N CB -0.788 37.678 38.487 -0.036 0.000 1.005 329 N HN 0.609 nan 8.380 nan 0.000 0.550 330 K N 1.023 121.394 120.400 -0.047 0.000 2.090 330 K HA -0.291 4.029 4.320 0.000 0.000 0.218 330 K C 1.646 178.208 176.600 -0.063 0.000 1.055 330 K CA 2.270 58.521 56.287 -0.060 0.000 0.941 330 K CB -0.109 32.364 32.500 -0.045 0.000 0.722 330 K HN 0.494 nan 8.250 nan 0.000 0.458 331 E N 0.113 120.285 120.200 -0.048 0.000 2.077 331 E HA -0.229 4.121 4.350 0.000 0.000 0.193 331 E C 1.808 178.364 176.600 -0.074 0.000 0.989 331 E CA 1.672 58.043 56.400 -0.048 0.000 0.800 331 E CB -0.195 29.485 29.700 -0.034 0.000 0.746 331 E HN 0.430 nan 8.360 nan 0.000 0.452 332 D N 0.103 120.456 120.400 -0.078 0.000 2.116 332 D HA -0.200 4.440 4.640 0.000 0.000 0.193 332 D C 1.823 178.021 176.300 -0.170 0.000 0.998 332 D CA 1.366 55.307 54.000 -0.099 0.000 0.836 332 D CB -0.063 40.691 40.800 -0.078 0.000 0.951 332 D HN 0.179 nan 8.370 nan 0.000 0.449 333 I N 0.295 120.750 120.570 -0.191 0.000 2.163 333 I HA -0.159 4.011 4.170 0.000 0.000 0.240 333 I C 2.496 178.415 176.117 -0.331 0.000 1.081 333 I CA 0.614 61.716 61.300 -0.330 0.000 1.353 333 I CB -1.323 36.558 38.000 -0.198 0.000 1.054 333 I HN 0.224 nan 8.210 nan 0.000 0.407 334 L N 1.743 122.867 121.223 -0.165 0.000 2.043 334 L HA -0.226 4.114 4.340 0.000 0.000 0.212 334 L C 2.122 178.931 176.870 -0.102 0.000 1.075 334 L CA 1.972 56.758 54.840 -0.089 0.000 0.752 334 L CB -0.951 41.095 42.059 -0.022 0.000 0.891 334 L HN 0.233 nan 8.230 nan 0.000 0.432 335 N N -0.045 118.585 118.700 -0.117 0.000 2.188 335 N HA -0.158 4.582 4.740 0.000 0.000 0.184 335 N C 1.723 177.158 175.510 -0.125 0.000 1.018 335 N CA 1.416 54.408 53.050 -0.097 0.000 0.858 335 N CB -0.199 38.240 38.487 -0.080 0.000 0.989 335 N HN 0.508 nan 8.380 nan 0.000 0.426 336 K N 1.099 121.365 120.400 -0.222 0.000 2.032 336 K HA -0.049 4.271 4.320 0.000 0.000 0.209 336 K C 2.134 178.648 176.600 -0.143 0.000 1.048 336 K CA 1.315 57.452 56.287 -0.250 0.000 0.927 336 K CB -0.186 31.985 32.500 -0.548 0.000 0.712 336 K HN 0.110 nan 8.250 nan 0.000 0.441 337 A N 1.757 124.471 122.820 -0.177 0.000 1.865 337 A HA -0.159 4.161 4.320 0.000 0.000 0.217 337 A C 2.212 179.820 177.584 0.040 0.000 1.191 337 A CA 1.414 53.505 52.037 0.091 0.000 0.623 337 A CB -0.806 18.270 19.000 0.126 0.000 0.826 337 A HN 0.175 nan 8.150 nan 0.000 0.444 338 L N -0.723 120.497 121.223 -0.005 0.000 2.131 338 L HA -0.206 4.134 4.340 0.000 0.000 0.210 338 L C 2.642 179.497 176.870 -0.025 0.000 1.092 338 L CA 1.719 56.553 54.840 -0.010 0.000 0.759 338 L CB -0.481 41.566 42.059 -0.019 0.000 0.903 338 L HN 0.600 nan 8.230 nan 0.000 0.435 339 E N 0.683 120.863 120.200 -0.034 0.000 2.072 339 E HA -0.206 4.144 4.350 0.000 0.000 0.191 339 E C 2.343 178.909 176.600 -0.057 0.000 0.985 339 E CA 1.029 57.405 56.400 -0.040 0.000 0.801 339 E CB 0.022 29.699 29.700 -0.039 0.000 0.750 339 E HN 0.489 nan 8.360 nan 0.000 0.452 340 L N 0.294 121.487 121.223 -0.050 0.000 2.056 340 L HA -0.204 4.136 4.340 0.000 0.000 0.207 340 L C 2.803 179.536 176.870 -0.228 0.000 1.078 340 L CA 0.804 55.575 54.840 -0.115 0.000 0.749 340 L CB -0.439 41.581 42.059 -0.065 0.000 0.901 340 L HN 0.358 nan 8.230 nan 0.000 0.433 341 C N -0.154 119.050 119.300 -0.160 0.000 2.413 341 C HA -0.171 4.289 4.460 0.000 0.000 0.277 341 C C 2.768 177.685 174.990 -0.121 0.000 1.265 341 C CA 0.984 59.909 59.018 -0.155 0.000 1.752 341 C CB -0.581 27.178 27.740 0.032 0.000 1.998 341 C HN 0.510 nan 8.230 nan 0.000 0.489 342 E N 1.042 121.194 120.200 -0.081 0.000 2.046 342 E HA -0.063 4.287 4.350 0.000 0.000 0.190 342 E C 1.879 178.428 176.600 -0.085 0.000 0.982 342 E CA 1.122 57.490 56.400 -0.053 0.000 0.800 342 E CB -0.360 29.318 29.700 -0.036 0.000 0.756 342 E HN 0.582 nan 8.360 nan 0.000 0.449 343 I N 0.290 120.789 120.570 -0.118 0.000 2.264 343 I HA -0.286 3.884 4.170 0.000 0.000 0.248 343 I C 2.131 178.144 176.117 -0.174 0.000 1.111 343 I CA 0.844 62.069 61.300 -0.125 0.000 1.382 343 I CB -0.219 37.704 38.000 -0.127 0.000 1.060 343 I HN 0.169 nan 8.210 nan 0.000 0.418 344 L N 0.314 121.356 121.223 -0.303 0.000 2.023 344 L HA -0.146 4.194 4.340 0.000 0.000 0.205 344 L C 2.849 179.613 176.870 -0.176 0.000 1.073 344 L CA 1.395 55.974 54.840 -0.434 0.000 0.745 344 L CB -0.730 40.632 42.059 -1.162 0.000 0.900 344 L HN 0.189 nan 8.230 nan 0.000 0.435 345 A N -0.405 122.378 122.820 -0.062 0.000 1.933 345 A HA -0.210 4.110 4.320 0.000 0.000 0.218 345 A C 2.258 179.874 177.584 0.054 0.000 1.175 345 A CA 1.815 53.920 52.037 0.114 0.000 0.628 345 A CB -0.267 18.823 19.000 0.151 0.000 0.814 345 A HN 0.193 nan 8.150 nan 0.000 0.444 346 K N -1.412 118.989 120.400 0.002 0.000 2.202 346 K HA 0.114 4.434 4.320 0.000 0.000 0.201 346 K C 1.924 178.515 176.600 -0.014 0.000 1.051 346 K CA 1.411 57.696 56.287 -0.003 0.000 0.977 346 K CB 0.163 32.654 32.500 -0.013 0.000 0.792 346 K HN 0.598 nan 8.250 nan 0.000 0.469 347 E N -1.026 119.151 120.200 -0.037 0.000 2.905 347 E HA 0.020 4.370 4.350 0.000 0.000 0.197 347 E C 0.952 177.521 176.600 -0.050 0.000 1.016 347 E CA 0.060 56.436 56.400 -0.039 0.000 1.307 347 E CB 0.377 30.052 29.700 -0.043 0.000 1.255 347 E HN -0.115 nan 8.360 nan 0.000 0.527 348 K N 0.807 121.156 120.400 -0.084 0.000 2.365 348 K HA -0.019 4.301 4.320 0.000 0.000 0.199 348 K C 0.080 176.624 176.600 -0.093 0.000 1.045 348 K CA 0.883 57.109 56.287 -0.102 0.000 0.962 348 K CB 0.115 32.527 32.500 -0.146 0.000 0.759 348 K HN 0.052 nan 8.250 nan 0.000 0.469 349 D N -0.113 120.254 120.400 -0.055 0.000 3.407 349 D HA 0.008 4.648 4.640 0.000 0.000 0.291 349 D C 0.633 177.017 176.300 0.140 0.000 1.309 349 D CA 0.060 54.085 54.000 0.042 0.000 0.747 349 D CB 0.228 41.092 40.800 0.107 0.000 1.343 349 D HN 0.029 nan 8.370 nan 0.000 0.631 350 T N -1.642 112.959 114.554 0.079 0.000 2.881 350 T HA -0.176 4.174 4.350 0.000 0.000 0.270 350 T C 1.972 176.733 174.700 0.102 0.000 1.068 350 T CA 0.505 62.660 62.100 0.091 0.000 1.131 350 T CB -0.143 68.753 68.868 0.047 0.000 0.871 350 T HN 0.272 nan 8.240 nan 0.000 0.479 351 I N 1.183 121.805 120.570 0.086 0.000 2.454 351 I HA 0.014 4.184 4.170 0.000 0.000 0.254 351 I C 2.085 178.249 176.117 0.079 0.000 1.156 351 I CA 1.151 62.489 61.300 0.064 0.000 1.433 351 I CB -0.195 37.831 38.000 0.043 0.000 1.082 351 I HN 0.101 nan 8.210 nan 0.000 0.432 352 R N 0.030 120.618 120.500 0.145 0.000 2.552 352 R HA 0.090 4.430 4.340 0.000 0.000 0.314 352 R C 1.796 178.239 176.300 0.237 0.000 1.041 352 R CA -0.012 56.168 56.100 0.133 0.000 1.076 352 R CB 0.060 30.405 30.300 0.074 0.000 1.290 352 R HN 0.415 nan 8.270 nan 0.000 0.563 353 K N 0.349 120.885 120.400 0.227 0.000 2.074 353 K HA -0.184 4.136 4.320 0.000 0.000 0.209 353 K C 1.012 177.719 176.600 0.178 0.000 1.048 353 K CA 1.266 57.689 56.287 0.227 0.000 0.926 353 K CB 0.046 32.628 32.500 0.137 0.000 0.713 353 K HN 0.014 nan 8.250 nan 0.000 0.444 354 E N 0.467 120.736 120.200 0.115 0.000 2.110 354 E HA -0.189 4.161 4.350 0.000 0.000 0.193 354 E C 1.946 178.602 176.600 0.093 0.000 0.988 354 E CA 1.179 57.630 56.400 0.085 0.000 0.804 354 E CB -0.401 29.324 29.700 0.042 0.000 0.745 354 E HN 0.523 nan 8.360 nan 0.000 0.458 355 Y N -0.244 120.004 120.300 -0.087 0.000 2.133 355 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 355 Y C 2.107 177.951 175.900 -0.094 0.000 1.134 355 Y CA 1.615 59.600 58.100 -0.190 0.000 1.133 355 Y CB -0.748 37.445 38.460 -0.444 0.000 0.987 355 Y HN 0.002 nan 8.280 nan 0.000 0.502 356 W N 0.740 122.043 121.300 0.005 0.000 2.342 356 W HA -0.164 4.496 4.660 0.000 0.000 0.297 356 W C 2.562 179.029 176.519 -0.087 0.000 1.213 356 W CA 1.228 58.516 57.345 -0.095 0.000 1.251 356 W CB -0.242 29.230 29.460 0.020 0.000 1.136 356 W HN -0.096 nan 8.180 nan 0.000 0.526 357 R N -0.772 119.848 120.500 0.200 0.000 2.092 357 R HA -0.199 4.141 4.340 0.000 0.000 0.231 357 R C 2.065 178.409 176.300 0.072 0.000 1.119 357 R CA 1.711 57.882 56.100 0.118 0.000 0.970 357 R CB -0.940 29.422 30.300 0.103 0.000 0.864 357 R HN 0.347 nan 8.270 nan 0.000 0.440 358 Y N 1.392 121.646 120.300 -0.078 0.000 2.200 358 Y HA -0.175 4.375 4.550 0.000 0.000 0.290 358 Y C 2.020 177.833 175.900 -0.146 0.000 1.137 358 Y CA 1.219 59.251 58.100 -0.114 0.000 1.163 358 Y CB -0.109 38.270 38.460 -0.137 0.000 0.988 358 Y HN -0.143 nan 8.280 nan 0.000 0.518 359 I N 0.912 121.296 120.570 -0.311 0.000 2.163 359 I HA -0.249 3.921 4.170 0.000 0.000 0.243 359 I C 2.698 178.697 176.117 -0.197 0.000 1.085 359 I CA 1.657 62.752 61.300 -0.342 0.000 1.347 359 I CB -2.022 35.866 38.000 -0.186 0.000 1.044 359 I HN 0.467 nan 8.210 nan 0.000 0.408 360 G N 0.849 109.606 108.800 -0.073 0.000 2.446 360 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 360 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 360 G C 1.882 176.725 174.900 -0.095 0.000 1.168 360 G CA 0.491 45.567 45.100 -0.041 0.000 0.771 360 G HN 0.338 nan 8.290 nan 0.000 0.551 361 R N 0.253 120.673 120.500 -0.133 0.000 2.115 361 R HA 0.014 4.354 4.340 0.000 0.000 0.230 361 R C 2.975 179.148 176.300 -0.212 0.000 1.111 361 R CA 1.224 57.240 56.100 -0.141 0.000 0.976 361 R CB -0.306 29.931 30.300 -0.105 0.000 0.870 361 R HN 0.308 nan 8.270 nan 0.000 0.445 362 S N 1.202 116.689 115.700 -0.355 0.000 2.355 362 S HA -0.045 4.425 4.470 0.000 0.000 0.222 362 S C 1.990 176.433 174.600 -0.261 0.000 1.031 362 S CA 0.936 58.915 58.200 -0.368 0.000 0.993 362 S CB -0.124 62.748 63.200 -0.545 0.000 0.859 362 S HN 0.197 nan 8.310 nan 0.000 0.453 363 L N 1.239 122.353 121.223 -0.183 0.000 2.017 363 L HA -0.150 4.190 4.340 0.000 0.000 0.208 363 L C 2.947 179.759 176.870 -0.096 0.000 1.073 363 L CA 1.159 55.950 54.840 -0.082 0.000 0.745 363 L CB -0.613 41.465 42.059 0.032 0.000 0.894 363 L HN 0.291 nan 8.230 nan 0.000 0.432 364 Q N -0.227 119.523 119.800 -0.083 0.000 2.002 364 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 364 Q C 2.478 178.424 176.000 -0.091 0.000 0.988 364 Q CA 2.242 58.007 55.803 -0.063 0.000 0.843 364 Q CB -0.497 28.206 28.738 -0.058 0.000 0.908 364 Q HN 0.389 nan 8.270 nan 0.000 0.420 365 S N 0.543 116.168 115.700 -0.124 0.000 2.387 365 S HA -0.168 4.302 4.470 0.000 0.000 0.230 365 S C 1.600 176.105 174.600 -0.158 0.000 1.035 365 S CA 1.941 60.066 58.200 -0.126 0.000 1.014 365 S CB -0.027 63.094 63.200 -0.132 0.000 0.836 365 S HN 0.494 nan 8.310 nan 0.000 0.466 366 K N -1.872 118.363 120.400 -0.274 0.000 2.373 366 K HA 0.166 4.486 4.320 0.000 0.000 0.200 366 K C 0.568 176.943 176.600 -0.375 0.000 1.054 366 K CA 0.112 56.179 56.287 -0.367 0.000 1.065 366 K CB 0.012 32.213 32.500 -0.498 0.000 0.886 366 K HN 0.392 nan 8.250 nan 0.000 0.546 367 H N 1.195 120.246 119.070 -0.031 0.000 3.058 367 H HA 0.150 4.706 4.556 0.000 0.000 0.266 367 H C 0.241 175.553 175.328 -0.028 0.000 1.135 367 H CA -0.150 55.883 56.048 -0.026 0.000 1.174 367 H CB 0.688 30.436 29.762 -0.023 0.000 1.581 367 H HN 0.217 nan 8.280 nan 0.000 0.553 368 S N 1.626 117.356 115.700 0.050 0.000 2.579 368 S HA 0.018 4.488 4.470 0.000 0.000 0.275 368 S C 1.677 176.288 174.600 0.018 0.000 1.345 368 S CA -0.504 57.709 58.200 0.022 0.000 1.031 368 S CB 1.591 64.788 63.200 -0.004 0.000 0.892 368 S HN 0.566 nan 8.310 nan 0.000 0.529 369 R N 1.014 121.519 120.500 0.008 0.000 2.170 369 R HA -0.117 4.223 4.340 0.000 0.000 0.242 369 R C 1.149 177.450 176.300 0.002 0.000 1.145 369 R CA 1.577 57.679 56.100 0.005 0.000 0.984 369 R CB -0.440 29.858 30.300 -0.003 0.000 0.869 369 R HN 0.635 nan 8.270 nan 0.000 0.455 370 E N 0.949 121.148 120.200 -0.002 0.000 2.299 370 E HA 0.005 4.355 4.350 0.000 0.000 0.193 370 E C 1.923 178.519 176.600 -0.007 0.000 0.998 370 E CA 0.798 57.195 56.400 -0.006 0.000 0.851 370 E CB 0.084 29.779 29.700 -0.009 0.000 0.795 370 E HN 0.381 nan 8.360 nan 0.000 0.492 371 S N 1.875 117.570 115.700 -0.007 0.000 2.407 371 S HA -0.182 4.289 4.470 0.000 0.000 0.235 371 S C 1.437 176.033 174.600 -0.008 0.000 1.036 371 S CA 1.727 59.919 58.200 -0.014 0.000 1.013 371 S CB -0.204 62.985 63.200 -0.018 0.000 0.820 371 S HN 0.467 nan 8.310 nan 0.000 0.476 372 D N -0.248 120.153 120.400 0.001 0.000 2.369 372 D HA 0.027 4.668 4.640 0.000 0.000 0.211 372 D C 0.137 176.436 176.300 -0.001 0.000 1.077 372 D CA -0.079 53.923 54.000 0.002 0.000 0.842 372 D CB 0.012 40.817 40.800 0.009 0.000 0.947 372 D HN 0.218 nan 8.370 nan 0.000 0.509 373 I N 3.704 124.273 120.570 -0.002 0.000 2.416 373 I HA 0.193 4.363 4.170 0.000 0.000 0.288 373 I C -1.802 174.312 176.117 -0.005 0.000 1.051 373 I CA -2.207 59.091 61.300 -0.003 0.000 1.375 373 I CB 0.398 38.395 38.000 -0.004 0.000 1.407 373 I HN -0.105 nan 8.210 nan 0.000 0.516 374 P HA 0.096 nan 4.420 nan 0.000 0.268 374 P C 0.603 177.900 177.300 -0.005 0.000 1.205 374 P CA -0.257 62.840 63.100 -0.004 0.000 0.771 374 P CB 0.863 32.560 31.700 -0.003 0.000 0.858 375 A N 3.490 126.306 122.820 -0.005 0.000 1.940 375 A HA -0.259 4.061 4.320 0.000 0.000 0.221 375 A C 2.244 179.825 177.584 -0.005 0.000 1.190 375 A CA 2.665 54.698 52.037 -0.006 0.000 0.647 375 A CB -1.694 17.303 19.000 -0.006 0.000 0.821 375 A HN 0.694 nan 8.150 nan 0.000 0.457 376 S N -0.759 114.938 115.700 -0.004 0.000 2.399 376 S HA 0.014 4.484 4.470 0.000 0.000 0.231 376 S C 1.051 175.648 174.600 -0.004 0.000 1.022 376 S CA 0.705 58.903 58.200 -0.004 0.000 0.983 376 S CB -1.118 62.080 63.200 -0.003 0.000 0.803 376 S HN 0.269 nan 8.310 nan 0.000 0.480 377 V N 0.000 119.912 119.914 -0.004 0.000 2.409 377 V HA 0.000 4.120 4.120 0.000 0.000 0.244 377 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 377 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556