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 1elf_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNNGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.123 176.094 0.048 0.000 1.182 16 V CA 0.000 62.327 62.300 0.045 0.000 1.235 16 V CB 0.000 31.836 31.823 0.022 0.000 1.184 17 V N 3.155 123.100 119.914 0.051 0.000 2.509 17 V HA 0.712 4.832 4.120 -0.000 0.000 0.284 17 V C 1.299 177.422 176.094 0.049 0.000 1.047 17 V CA 0.875 63.204 62.300 0.048 0.000 0.952 17 V CB 1.243 33.094 31.823 0.046 0.000 0.988 17 V HN 1.659 nan 8.190 nan 0.000 0.469 18 G N 3.409 112.238 108.800 0.048 0.000 2.221 18 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.265 18 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.265 18 G C 0.442 175.381 174.900 0.065 0.000 1.041 18 G CA 0.096 45.228 45.100 0.053 0.000 0.807 18 G HN 1.332 nan 8.290 nan 0.000 0.502 19 G N -1.098 107.739 108.800 0.061 0.000 2.522 19 G HA2 0.883 4.843 3.960 -0.000 0.000 0.304 19 G HA3 0.883 4.843 3.960 -0.000 0.000 0.304 19 G C 0.254 175.197 174.900 0.072 0.000 1.210 19 G CA 0.533 45.676 45.100 0.073 0.000 0.960 19 G HN 1.306 nan 8.290 nan 0.000 0.497 20 T N -2.539 112.067 114.554 0.086 0.000 2.930 20 T HA 0.563 4.912 4.350 -0.000 0.000 0.290 20 T C -0.407 174.333 174.700 0.066 0.000 1.052 20 T CA -0.767 61.378 62.100 0.075 0.000 1.017 20 T CB 2.239 71.160 68.868 0.088 0.000 1.137 20 T HN 0.552 nan 8.240 nan 0.000 0.511 21 E N 0.422 120.657 120.200 0.059 0.000 2.316 21 E HA 0.479 4.829 4.350 -0.000 0.000 0.275 21 E C 0.021 176.677 176.600 0.093 0.000 1.029 21 E CA -0.763 55.675 56.400 0.062 0.000 0.871 21 E CB 0.659 30.398 29.700 0.066 0.000 1.022 21 E HN 0.857 nan 8.360 nan 0.000 0.418 22 A N 4.236 127.128 122.820 0.122 0.000 2.351 22 A HA 0.163 4.483 4.320 -0.000 0.000 0.257 22 A C -0.146 177.532 177.584 0.157 0.000 1.087 22 A CA -0.409 51.726 52.037 0.163 0.000 0.798 22 A CB 0.631 19.784 19.000 0.255 0.000 1.033 22 A HN 0.748 nan 8.150 nan 0.000 0.488 23 Q N -0.112 119.691 119.800 0.005 0.000 2.394 23 Q HA 0.216 4.556 4.340 -0.000 0.000 0.248 23 Q C 1.224 177.139 176.000 -0.142 0.000 0.992 23 Q CA 0.147 55.902 55.803 -0.080 0.000 0.888 23 Q CB 0.608 29.258 28.738 -0.146 0.000 1.257 23 Q HN 0.706 nan 8.270 nan 0.000 0.462 24 R N 1.118 121.440 120.500 -0.297 0.000 2.127 24 R HA -0.146 4.193 4.340 -0.000 0.000 0.238 24 R C 0.587 176.855 176.300 -0.054 0.000 1.134 24 R CA 1.514 57.396 56.100 -0.365 0.000 0.975 24 R CB -0.310 29.823 30.300 -0.279 0.000 0.865 24 R HN 0.598 nan 8.270 nan 0.000 0.447 25 N N -0.393 118.242 118.700 -0.108 0.000 2.214 25 N HA 0.076 4.816 4.740 -0.000 0.000 0.214 25 N C 0.471 175.821 175.510 -0.267 0.000 1.132 25 N CA -0.060 52.902 53.050 -0.147 0.000 0.856 25 N CB 0.613 38.959 38.487 -0.235 0.000 1.020 25 N HN -0.092 nan 8.380 nan 0.000 0.509 26 S N -0.541 114.935 115.700 -0.373 0.000 2.414 26 S HA 0.067 4.537 4.470 -0.000 0.000 0.227 26 S C -0.302 173.716 174.600 -0.969 0.000 1.022 26 S CA 0.423 58.142 58.200 -0.801 0.000 0.958 26 S CB -0.175 62.344 63.200 -1.135 0.000 0.797 26 S HN 0.573 nan 8.310 nan 0.000 0.493 27 W N 1.929 123.125 121.300 -0.173 0.000 2.104 27 W HA 0.371 5.031 4.660 -0.000 0.000 0.291 27 W C -2.286 174.215 176.519 -0.030 0.000 0.936 27 W CA -1.554 55.680 57.345 -0.185 0.000 1.856 27 W CB 0.711 30.030 29.460 -0.235 0.000 2.036 27 W HN 0.042 nan 8.180 nan 0.000 0.393 28 P HA -0.111 nan 4.420 nan 0.000 0.237 28 P C 1.336 178.733 177.300 0.161 0.000 1.178 28 P CA 1.195 64.372 63.100 0.129 0.000 0.766 28 P CB 0.337 32.060 31.700 0.038 0.000 0.876 29 S N -1.983 113.839 115.700 0.202 0.000 2.575 29 S HA 0.031 4.500 4.470 -0.000 0.000 0.215 29 S C 1.038 175.761 174.600 0.205 0.000 0.966 29 S CA -0.339 57.975 58.200 0.189 0.000 0.911 29 S CB -0.643 62.672 63.200 0.192 0.000 0.780 29 S HN 0.034 nan 8.310 nan 0.000 0.514 30 Q N 1.946 121.896 119.800 0.251 0.000 2.311 30 Q HA 0.475 4.814 4.340 -0.000 0.000 0.272 30 Q C -0.384 175.783 176.000 0.279 0.000 1.012 30 Q CA -0.150 55.797 55.803 0.241 0.000 0.891 30 Q CB 0.338 29.198 28.738 0.203 0.000 1.201 30 Q HN 0.630 nan 8.270 nan 0.000 0.391 31 I N -0.348 120.388 120.570 0.278 0.000 3.002 31 I HA 0.670 4.840 4.170 -0.000 0.000 0.310 31 I C -0.772 175.564 176.117 0.365 0.000 1.087 31 I CA -0.820 60.642 61.300 0.270 0.000 1.017 31 I CB 2.393 40.474 38.000 0.134 0.000 1.226 31 I HN 0.451 nan 8.210 nan 0.000 0.443 32 S N 3.502 119.318 115.700 0.194 0.000 2.433 32 S HA 0.653 5.123 4.470 -0.000 0.000 0.310 32 S C -0.837 173.792 174.600 0.049 0.000 1.097 32 S CA -0.553 57.721 58.200 0.123 0.000 1.103 32 S CB 0.527 63.576 63.200 -0.251 0.000 0.992 32 S HN 0.718 nan 8.310 nan 0.000 0.469 33 L N 5.875 127.115 121.223 0.028 0.000 2.265 33 L HA 0.522 4.861 4.340 -0.000 0.000 0.288 33 L C -0.412 176.490 176.870 0.054 0.000 1.058 33 L CA 0.502 55.353 54.840 0.019 0.000 0.809 33 L CB 0.953 42.993 42.059 -0.031 0.000 1.179 33 L HN 0.747 nan 8.230 nan 0.000 0.429 34 Q N 4.395 124.303 119.800 0.180 0.000 2.377 34 Q HA 0.478 4.817 4.340 -0.000 0.000 0.271 34 Q C -1.626 174.693 176.000 0.531 0.000 1.077 34 Q CA -0.773 55.189 55.803 0.265 0.000 0.820 34 Q CB 2.501 31.336 28.738 0.161 0.000 1.347 34 Q HN 0.645 nan 8.270 nan 0.000 0.444 35 Y N -1.792 118.709 120.300 0.335 0.000 2.549 35 Y HA 0.694 5.244 4.550 -0.000 0.000 0.339 35 Y C -0.613 175.315 175.900 0.046 0.000 1.053 35 Y CA -1.610 56.591 58.100 0.168 0.000 1.105 35 Y CB 0.995 39.339 38.460 -0.193 0.000 1.258 35 Y HN 0.530 nan 8.280 nan 0.000 0.478 36 R N 1.345 121.683 120.500 -0.270 0.000 2.438 36 R HA 0.467 4.807 4.340 -0.000 0.000 0.287 36 R C -0.840 175.213 176.300 -0.411 0.000 1.077 36 R CA 0.193 55.800 56.100 -0.821 0.000 1.034 36 R CB 0.575 30.288 30.300 -0.977 0.000 0.993 36 R HN 0.802 nan 8.270 nan 0.000 0.459 37 S N 3.496 118.901 115.700 -0.491 0.000 2.496 37 S HA 0.479 4.948 4.470 -0.000 0.000 0.221 37 S C 0.289 174.744 174.600 -0.243 0.000 1.260 37 S CA 0.227 58.262 58.200 -0.276 0.000 1.181 37 S CB 0.309 63.293 63.200 -0.359 0.000 1.136 37 S HN 1.092 nan 8.310 nan 0.000 0.467 38 G N 3.956 112.640 108.800 -0.194 0.000 2.595 38 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.297 38 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.297 38 G C 0.808 175.588 174.900 -0.200 0.000 1.181 38 G CA 0.517 45.522 45.100 -0.157 0.000 0.963 38 G HN 1.216 nan 8.290 nan 0.000 0.541 39 S N 1.058 116.655 115.700 -0.170 0.000 2.554 39 S HA 0.562 5.032 4.470 -0.000 0.000 0.226 39 S C 0.615 175.094 174.600 -0.202 0.000 0.980 39 S CA 0.897 58.995 58.200 -0.170 0.000 0.939 39 S CB 0.274 63.413 63.200 -0.101 0.000 0.832 39 S HN 1.480 nan 8.310 nan 0.000 0.486 40 S N -0.271 115.271 115.700 -0.263 0.000 2.811 40 S HA 0.791 5.261 4.470 -0.000 0.000 0.311 40 S C -1.559 172.803 174.600 -0.396 0.000 1.152 40 S CA -1.021 57.051 58.200 -0.214 0.000 0.864 40 S CB 0.835 63.977 63.200 -0.096 0.000 1.226 40 S HN 0.369 nan 8.310 nan 0.000 0.541 41 W N -0.181 121.026 121.300 -0.155 0.000 2.689 41 W HA 0.775 5.435 4.660 -0.000 0.000 0.340 41 W C -0.270 176.103 176.519 -0.243 0.000 1.060 41 W CA -0.546 56.678 57.345 -0.202 0.000 1.218 41 W CB 2.096 31.478 29.460 -0.130 0.000 1.410 41 W HN 0.980 nan 8.180 nan 0.000 0.528 42 A N 1.387 124.117 122.820 -0.151 0.000 2.374 42 A HA 0.462 4.782 4.320 -0.000 0.000 0.305 42 A C -1.564 175.974 177.584 -0.077 0.000 1.053 42 A CA -0.845 51.069 52.037 -0.205 0.000 0.726 42 A CB 0.623 19.355 19.000 -0.447 0.000 1.229 42 A HN 0.754 nan 8.150 nan 0.000 0.431 43 H N 1.099 120.154 119.070 -0.025 0.000 2.964 43 H HA 0.345 4.901 4.556 -0.000 0.000 0.328 43 H C 0.957 176.389 175.328 0.174 0.000 1.030 43 H CA 1.957 58.031 56.048 0.043 0.000 1.445 43 H CB 1.075 30.814 29.762 -0.038 0.000 1.449 43 H HN 0.598 nan 8.280 nan 0.000 0.581 44 T N 2.924 117.292 114.554 -0.311 0.000 2.980 44 T HA 0.247 4.597 4.350 -0.000 0.000 0.252 44 T C -0.390 174.205 174.700 -0.176 0.000 0.962 44 T CA 0.461 62.543 62.100 -0.030 0.000 0.932 44 T CB 0.178 69.239 68.868 0.321 0.000 1.188 44 T HN 0.609 nan 8.240 nan 0.000 0.500 45 c N -0.024 118.347 118.600 -0.381 0.000 3.318 45 c HA 0.804 5.374 4.570 -0.000 0.000 0.322 45 c C 0.783 174.869 174.090 -0.006 0.000 1.398 45 c CA -0.917 55.340 56.329 -0.121 0.000 1.339 45 c CB 1.252 43.703 42.510 -0.099 0.000 1.668 45 c HN 0.556 nan 8.230 nan 0.000 0.462 46 G N -0.334 108.557 108.800 0.152 0.000 2.557 46 G HA2 0.801 4.761 3.960 -0.000 0.000 0.302 46 G HA3 0.801 4.761 3.960 -0.000 0.000 0.302 46 G C -0.271 174.688 174.900 0.099 0.000 1.311 46 G CA 0.206 45.447 45.100 0.235 0.000 1.030 46 G HN 1.447 nan 8.290 nan 0.000 0.509 47 G N -2.419 106.451 108.800 0.117 0.000 2.495 47 G HA2 0.534 4.494 3.960 -0.000 0.000 0.294 47 G HA3 0.534 4.494 3.960 -0.000 0.000 0.294 47 G C -1.418 173.532 174.900 0.084 0.000 1.397 47 G CA -0.364 44.773 45.100 0.062 0.000 0.790 47 G HN 0.717 nan 8.290 nan 0.000 0.486 48 T N 0.544 115.137 114.554 0.065 0.000 2.848 48 T HA 0.479 4.828 4.350 -0.000 0.000 0.285 48 T C -0.615 174.139 174.700 0.090 0.000 0.995 48 T CA -0.363 61.785 62.100 0.080 0.000 0.970 48 T CB 1.735 70.635 68.868 0.053 0.000 0.976 48 T HN 0.588 nan 8.240 nan 0.000 0.441 49 L N 5.374 126.659 121.223 0.104 0.000 2.361 49 L HA 0.413 4.752 4.340 -0.000 0.000 0.278 49 L C 0.890 177.820 176.870 0.100 0.000 1.113 49 L CA 0.260 55.160 54.840 0.100 0.000 0.849 49 L CB -0.045 42.070 42.059 0.094 0.000 1.155 49 L HN 0.786 nan 8.230 nan 0.000 0.452 50 I N 0.777 121.413 120.570 0.109 0.000 4.139 50 I HA 0.396 4.566 4.170 -0.000 0.000 0.320 50 I C 0.547 176.722 176.117 0.095 0.000 1.290 50 I CA -0.187 61.166 61.300 0.089 0.000 1.253 50 I CB 0.015 38.053 38.000 0.062 0.000 1.122 50 I HN 0.405 nan 8.210 nan 0.000 0.421 51 R N 1.056 121.645 120.500 0.148 0.000 2.869 51 R HA 0.401 4.741 4.340 -0.000 0.000 0.263 51 R C 0.202 176.581 176.300 0.132 0.000 1.066 51 R CA -0.608 55.585 56.100 0.154 0.000 0.960 51 R CB 0.868 31.326 30.300 0.264 0.000 1.221 51 R HN 0.060 nan 8.270 nan 0.000 0.474 52 Q N 0.812 120.671 119.800 0.099 0.000 2.291 52 Q HA -0.117 4.222 4.340 -0.000 0.000 0.206 52 Q C 0.542 176.558 176.000 0.027 0.000 0.976 52 Q CA 1.501 57.338 55.803 0.056 0.000 0.875 52 Q CB 0.113 28.875 28.738 0.040 0.000 0.927 52 Q HN 0.419 nan 8.270 nan 0.000 0.450 53 N N -1.767 116.953 118.700 0.033 0.000 2.299 53 N HA 0.042 4.782 4.740 -0.000 0.000 0.246 53 N C -1.369 173.988 175.510 -0.256 0.000 1.254 53 N CA -0.162 52.818 53.050 -0.116 0.000 0.879 53 N CB 0.020 38.398 38.487 -0.181 0.000 1.214 53 N HN 0.049 nan 8.380 nan 0.000 0.510 54 W N 0.182 121.473 121.300 -0.015 0.000 2.998 54 W HA 0.633 5.293 4.660 -0.000 0.000 0.335 54 W C -0.873 175.637 176.519 -0.014 0.000 1.110 54 W CA -0.745 56.587 57.345 -0.023 0.000 1.230 54 W CB 1.981 31.418 29.460 -0.037 0.000 1.405 54 W HN -0.320 nan 8.180 nan 0.000 0.493 55 V N 4.505 124.556 119.914 0.227 0.000 2.555 55 V HA 0.464 4.583 4.120 -0.000 0.000 0.302 55 V C -0.224 175.949 176.094 0.132 0.000 1.038 55 V CA -1.162 61.218 62.300 0.134 0.000 0.887 55 V CB 1.859 33.718 31.823 0.060 0.000 0.991 55 V HN 0.601 nan 8.190 nan 0.000 0.434 56 M N 4.124 123.778 119.600 0.089 0.000 2.238 56 M HA 0.621 5.101 4.480 -0.000 0.000 0.350 56 M C -0.382 175.926 176.300 0.013 0.000 1.138 56 M CA 0.404 55.740 55.300 0.061 0.000 1.040 56 M CB 1.474 34.108 32.600 0.056 0.000 1.639 56 M HN 0.832 nan 8.290 nan 0.000 0.451 57 T N 2.623 117.160 114.554 -0.029 0.000 2.647 57 T HA 0.796 5.146 4.350 -0.000 0.000 0.295 57 T C -1.562 173.038 174.700 -0.166 0.000 1.126 57 T CA -0.444 61.601 62.100 -0.092 0.000 1.040 57 T CB 1.411 70.205 68.868 -0.122 0.000 1.472 57 T HN 0.813 nan 8.240 nan 0.000 0.500 58 A N 0.554 123.216 122.820 -0.262 0.000 2.327 58 A HA 0.719 5.038 4.320 -0.000 0.000 0.283 58 A C 1.514 178.798 177.584 -0.500 0.000 1.127 58 A CA 0.252 52.059 52.037 -0.383 0.000 0.810 58 A CB 0.274 18.992 19.000 -0.469 0.000 1.066 58 A HN 1.201 nan 8.150 nan 0.000 0.492 59 A N 1.269 123.707 122.820 -0.638 0.000 1.940 59 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 59 A C 1.798 178.979 177.584 -0.671 0.000 1.176 59 A CA 1.916 53.492 52.037 -0.769 0.000 0.631 59 A CB -1.066 17.127 19.000 -1.345 0.000 0.814 59 A HN 1.105 nan 8.150 nan 0.000 0.446 60 H N -1.816 116.844 119.070 -0.684 0.000 2.521 60 H HA -0.068 4.487 4.556 -0.000 0.000 0.286 60 H C 1.776 177.070 175.328 -0.057 0.000 1.034 60 H CA 1.333 57.289 56.048 -0.153 0.000 1.278 60 H CB -0.758 29.025 29.762 0.035 0.000 1.386 60 H HN 0.438 nan 8.280 nan 0.000 0.567 61 c N 1.463 119.772 118.600 -0.484 0.000 2.448 61 c HA -0.000 4.569 4.570 -0.000 0.000 0.280 61 c C 2.390 176.380 174.090 -0.167 0.000 1.398 61 c CA 0.734 56.889 56.329 -0.291 0.000 1.774 61 c CB -0.593 41.702 42.510 -0.359 0.000 1.888 61 c HN 0.667 nan 8.230 nan 0.000 0.519 62 V N -2.817 116.972 119.914 -0.208 0.000 3.121 62 V HA 0.259 4.378 4.120 -0.000 0.000 0.344 62 V C 0.899 177.053 176.094 0.099 0.000 1.390 62 V CA 0.413 62.623 62.300 -0.151 0.000 1.177 62 V CB -0.622 30.991 31.823 -0.349 0.000 1.163 62 V HN 0.204 nan 8.190 nan 0.000 0.484 63 D N 1.238 121.721 120.400 0.139 0.000 2.178 63 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 63 D C 1.304 177.711 176.300 0.178 0.000 0.980 63 D CA 1.021 55.142 54.000 0.203 0.000 0.842 63 D CB 0.138 41.089 40.800 0.251 0.000 0.948 63 D HN 0.423 nan 8.370 nan 0.000 0.472 64 R N 1.165 121.773 120.500 0.181 0.000 2.490 64 R HA 0.156 4.496 4.340 -0.000 0.000 0.278 64 R C 0.097 176.478 176.300 0.135 0.000 1.069 64 R CA -0.035 56.129 56.100 0.107 0.000 1.080 64 R CB 0.673 30.973 30.300 0.001 0.000 1.030 64 R HN 0.093 nan 8.270 nan 0.000 0.491 65 E N 3.734 123.965 120.200 0.052 0.000 1.964 65 E HA 0.155 4.505 4.350 -0.000 0.000 0.264 65 E C -0.379 176.186 176.600 -0.057 0.000 1.120 65 E CA -0.048 56.383 56.400 0.052 0.000 1.061 65 E CB 0.313 30.041 29.700 0.047 0.000 1.190 65 E HN 0.224 nan 8.360 nan 0.000 0.459 66 L N 0.318 121.418 121.223 -0.204 0.000 2.304 66 L HA 0.437 4.777 4.340 -0.000 0.000 0.268 66 L C 0.524 177.125 176.870 -0.448 0.000 1.010 66 L CA -0.996 53.583 54.840 -0.436 0.000 0.813 66 L CB 1.661 43.252 42.059 -0.781 0.000 1.315 66 L HN 0.076 nan 8.230 nan 0.000 0.445 67 T N 0.861 115.233 114.554 -0.303 0.000 2.780 67 T HA 0.493 4.842 4.350 -0.000 0.000 0.294 67 T C -0.726 173.958 174.700 -0.028 0.000 0.949 67 T CA 0.044 62.088 62.100 -0.094 0.000 1.074 67 T CB 0.075 68.928 68.868 -0.025 0.000 0.910 67 T HN 0.085 nan 8.240 nan 0.000 0.501 68 F N 2.598 122.712 119.950 0.274 0.000 2.522 68 F HA 0.645 5.172 4.527 -0.000 0.000 0.324 68 F C 0.665 176.597 175.800 0.221 0.000 1.077 68 F CA -1.197 56.978 58.000 0.292 0.000 0.944 68 F CB 1.742 40.835 39.000 0.155 0.000 1.175 68 F HN 0.468 nan 8.300 nan 0.000 0.468 69 R N 0.475 121.160 120.500 0.308 0.000 2.867 69 R HA 0.936 5.276 4.340 -0.000 0.000 0.268 69 R C -2.280 174.007 176.300 -0.022 0.000 1.014 69 R CA -0.961 55.116 56.100 -0.038 0.000 0.946 69 R CB 1.785 31.753 30.300 -0.553 0.000 1.208 69 R HN 0.421 nan 8.270 nan 0.000 0.477 70 V N 1.615 121.491 119.914 -0.064 0.000 2.555 70 V HA 0.436 4.556 4.120 -0.000 0.000 0.302 70 V C -0.752 175.285 176.094 -0.096 0.000 1.038 70 V CA -0.758 61.513 62.300 -0.048 0.000 0.887 70 V CB 2.064 33.869 31.823 -0.029 0.000 0.991 70 V HN 0.570 nan 8.190 nan 0.000 0.434 71 V N 5.639 125.492 119.914 -0.102 0.000 2.409 71 V HA 0.526 4.646 4.120 -0.000 0.000 0.291 71 V C -0.081 175.939 176.094 -0.124 0.000 1.020 71 V CA -0.598 61.580 62.300 -0.203 0.000 0.848 71 V CB 1.717 33.396 31.823 -0.240 0.000 0.990 71 V HN 0.727 nan 8.190 nan 0.000 0.430 72 V N 1.640 121.466 119.914 -0.146 0.000 2.834 72 V HA 0.986 5.106 4.120 -0.000 0.000 0.313 72 V C 1.025 177.088 176.094 -0.051 0.000 1.060 72 V CA 0.060 62.339 62.300 -0.036 0.000 0.989 72 V CB 1.091 32.906 31.823 -0.012 0.000 1.041 72 V HN 1.513 nan 8.190 nan 0.000 0.459 73 G N 0.972 109.808 108.800 0.060 0.000 2.198 73 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.260 73 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.260 73 G C -0.062 174.865 174.900 0.046 0.000 1.025 73 G CA 0.650 45.791 45.100 0.068 0.000 0.769 73 G HN 1.369 nan 8.290 nan 0.000 0.507 74 E N -1.050 119.234 120.200 0.140 0.000 2.277 74 E HA 0.685 5.035 4.350 -0.000 0.000 0.274 74 E C 0.726 177.608 176.600 0.471 0.000 1.022 74 E CA -0.669 55.838 56.400 0.179 0.000 0.853 74 E CB 0.933 30.645 29.700 0.019 0.000 1.086 74 E HN 0.399 nan 8.360 nan 0.000 0.397 75 H N 2.292 121.528 119.070 0.276 0.000 1.855 75 H HA 0.315 4.870 4.556 -0.000 0.000 0.178 75 H C -0.583 174.979 175.328 0.389 0.000 0.923 75 H CA 0.007 56.267 56.048 0.355 0.000 0.993 75 H CB 0.395 30.257 29.762 0.167 0.000 1.078 75 H HN 0.406 nan 8.280 nan 0.000 0.349 76 N N 1.617 120.404 118.700 0.145 0.000 2.444 76 N HA 0.091 4.831 4.740 -0.000 0.000 0.262 76 N C 0.773 176.285 175.510 0.003 0.000 0.974 76 N CA -0.044 53.040 53.050 0.058 0.000 0.933 76 N CB 1.005 39.531 38.487 0.065 0.000 1.137 76 N HN 0.432 nan 8.380 nan 0.000 0.498 77 L N 2.506 123.674 121.223 -0.091 0.000 2.129 77 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 77 L C 1.003 177.827 176.870 -0.077 0.000 1.087 77 L CA 0.967 55.689 54.840 -0.197 0.000 0.757 77 L CB -0.129 41.742 42.059 -0.312 0.000 0.896 77 L HN 0.519 nan 8.230 nan 0.000 0.434 78 N N -0.456 118.225 118.700 -0.032 0.000 2.235 78 N HA 0.124 4.864 4.740 -0.000 0.000 0.209 78 N C -0.245 175.269 175.510 0.008 0.000 1.122 78 N CA 0.205 53.250 53.050 -0.008 0.000 0.845 78 N CB 0.882 39.369 38.487 -0.001 0.000 1.004 78 N HN 0.461 nan 8.380 nan 0.000 0.499 79 Q N 0.278 120.088 119.800 0.017 0.000 2.379 79 Q HA 0.241 4.581 4.340 -0.000 0.000 0.278 79 Q C -1.196 174.824 176.000 0.034 0.000 1.068 79 Q CA -0.827 54.992 55.803 0.026 0.000 0.816 79 Q CB 2.163 30.921 28.738 0.035 0.000 1.387 79 Q HN -0.012 nan 8.270 nan 0.000 0.413 80 N N 0.638 119.356 118.700 0.031 0.000 2.468 80 N HA 0.023 4.762 4.740 -0.000 0.000 0.265 80 N C -0.264 175.259 175.510 0.020 0.000 1.199 80 N CA 0.673 53.743 53.050 0.033 0.000 0.928 80 N CB 0.508 39.011 38.487 0.028 0.000 1.059 80 N HN 0.532 nan 8.380 nan 0.000 0.467 81 N N 1.866 120.570 118.700 0.007 0.000 2.282 81 N HA 0.193 4.933 4.740 -0.000 0.000 0.185 81 N C 0.704 176.168 175.510 -0.077 0.000 1.099 81 N CA 0.335 53.371 53.050 -0.023 0.000 0.878 81 N CB 0.559 39.036 38.487 -0.017 0.000 0.993 81 N HN 0.737 nan 8.380 nan 0.000 0.481 82 G N 0.535 109.298 108.800 -0.062 0.000 2.159 82 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 82 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 82 G C 0.864 175.678 174.900 -0.142 0.000 0.977 82 G CA 1.127 46.180 45.100 -0.077 0.000 0.652 82 G HN 0.467 nan 8.290 nan 0.000 0.531 83 T N -2.462 111.969 114.554 -0.206 0.000 3.043 83 T HA 0.494 4.844 4.350 -0.000 0.000 0.272 83 T C 0.360 174.948 174.700 -0.188 0.000 0.990 83 T CA 0.595 62.522 62.100 -0.288 0.000 0.897 83 T CB 0.855 69.305 68.868 -0.697 0.000 1.111 83 T HN 0.320 nan 8.240 nan 0.000 0.529 84 E N 1.887 121.979 120.200 -0.180 0.000 2.343 84 E HA 0.573 4.923 4.350 -0.000 0.000 0.269 84 E C -0.358 176.021 176.600 -0.368 0.000 1.047 84 E CA -0.260 55.953 56.400 -0.312 0.000 0.874 84 E CB 0.743 30.162 29.700 -0.469 0.000 1.033 84 E HN 0.450 nan 8.360 nan 0.000 0.409 85 Q N 1.239 120.769 119.800 -0.451 0.000 2.375 85 Q HA 0.449 4.789 4.340 -0.000 0.000 0.271 85 Q C -1.320 174.368 176.000 -0.521 0.000 1.074 85 Q CA -0.773 54.819 55.803 -0.351 0.000 0.808 85 Q CB 1.763 30.415 28.738 -0.144 0.000 1.327 85 Q HN 0.499 nan 8.270 nan 0.000 0.441 86 Y N 0.437 120.681 120.300 -0.093 0.000 2.341 86 Y HA 0.632 5.182 4.550 -0.000 0.000 0.338 86 Y C -0.404 175.416 175.900 -0.132 0.000 0.965 86 Y CA -0.915 57.095 58.100 -0.150 0.000 1.108 86 Y CB 1.850 40.190 38.460 -0.199 0.000 1.180 86 Y HN 0.356 nan 8.280 nan 0.000 0.458 87 V N 2.587 122.486 119.914 -0.025 0.000 2.888 87 V HA 0.856 4.976 4.120 -0.000 0.000 0.309 87 V C -0.110 175.954 176.094 -0.049 0.000 1.114 87 V CA -0.567 61.713 62.300 -0.033 0.000 0.940 87 V CB 1.938 33.736 31.823 -0.041 0.000 1.021 87 V HN 0.884 nan 8.190 nan 0.000 0.426 88 G N 3.668 112.452 108.800 -0.027 0.000 2.539 88 G HA2 0.488 4.448 3.960 -0.000 0.000 0.258 88 G HA3 0.488 4.448 3.960 -0.000 0.000 0.258 88 G C -0.614 174.287 174.900 0.001 0.000 1.202 88 G CA -0.341 44.762 45.100 0.004 0.000 0.851 88 G HN 0.930 nan 8.290 nan 0.000 0.556 89 V N 1.280 121.224 119.914 0.050 0.000 2.383 89 V HA 0.169 4.289 4.120 -0.000 0.000 0.275 89 V C 1.106 177.210 176.094 0.018 0.000 1.036 89 V CA -0.131 62.184 62.300 0.024 0.000 0.889 89 V CB 1.280 33.154 31.823 0.084 0.000 0.985 89 V HN 0.990 nan 8.190 nan 0.000 0.459 90 Q N 4.148 123.917 119.800 -0.051 0.000 2.339 90 Q HA 0.181 4.521 4.340 -0.000 0.000 0.205 90 Q C 0.625 176.599 176.000 -0.044 0.000 0.925 90 Q CA 0.701 56.475 55.803 -0.049 0.000 0.898 90 Q CB 0.538 29.220 28.738 -0.094 0.000 1.013 90 Q HN 0.676 nan 8.270 nan 0.000 0.504 91 K N 0.333 120.691 120.400 -0.070 0.000 2.557 91 K HA 0.391 4.710 4.320 -0.000 0.000 0.257 91 K C -1.828 174.774 176.600 0.003 0.000 0.933 91 K CA -0.440 55.830 56.287 -0.028 0.000 0.820 91 K CB 1.495 33.962 32.500 -0.055 0.000 1.330 91 K HN 0.043 nan 8.250 nan 0.000 0.432 92 I N 4.027 124.629 120.570 0.054 0.000 2.362 92 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 92 I C -0.746 175.441 176.117 0.117 0.000 0.994 92 I CA -1.131 60.212 61.300 0.070 0.000 1.158 92 I CB 1.985 40.014 38.000 0.049 0.000 1.315 92 I HN 0.221 nan 8.210 nan 0.000 0.451 93 V N 7.366 127.382 119.914 0.169 0.000 2.313 93 V HA 0.264 4.384 4.120 -0.000 0.000 0.278 93 V C 0.205 176.459 176.094 0.266 0.000 1.017 93 V CA -0.689 61.732 62.300 0.201 0.000 0.823 93 V CB 1.418 33.351 31.823 0.184 0.000 1.010 93 V HN 0.534 nan 8.190 nan 0.000 0.443 94 V N 1.744 121.788 119.914 0.217 0.000 2.997 94 V HA 0.545 4.665 4.120 -0.000 0.000 0.311 94 V C 0.305 176.530 176.094 0.219 0.000 1.066 94 V CA -0.777 61.637 62.300 0.190 0.000 1.039 94 V CB 1.013 32.909 31.823 0.123 0.000 1.081 94 V HN 0.844 nan 8.190 nan 0.000 0.467 95 H N 3.907 122.936 119.070 -0.068 0.000 2.964 95 H HA 0.218 4.774 4.556 -0.000 0.000 0.328 95 H C -1.821 173.473 175.328 -0.056 0.000 1.030 95 H CA -0.308 55.539 56.048 -0.335 0.000 1.445 95 H CB 1.238 30.686 29.762 -0.524 0.000 1.449 95 H HN 0.554 nan 8.280 nan 0.000 0.581 96 P HA -0.228 nan 4.420 nan 0.000 0.218 96 P C 0.246 177.617 177.300 0.118 0.000 1.146 96 P CA 1.400 64.445 63.100 -0.092 0.000 0.820 96 P CB 0.131 31.663 31.700 -0.279 0.000 0.778 97 Y N -3.278 117.046 120.300 0.039 0.000 2.457 97 Y HA 0.123 4.673 4.550 -0.000 0.000 0.263 97 Y C 1.050 176.881 175.900 -0.116 0.000 1.164 97 Y CA -1.544 56.413 58.100 -0.238 0.000 1.274 97 Y CB -1.022 36.898 38.460 -0.901 0.000 1.097 97 Y HN 0.098 nan 8.280 nan 0.000 0.523 98 W N 2.725 124.090 121.300 0.107 0.000 2.181 98 W HA 0.111 4.771 4.660 -0.000 0.000 0.335 98 W C -0.646 175.919 176.519 0.077 0.000 1.310 98 W CA 0.282 57.699 57.345 0.120 0.000 1.226 98 W CB 0.449 29.971 29.460 0.103 0.000 1.155 98 W HN 0.128 nan 8.180 nan 0.000 0.565 99 N N 3.474 121.641 118.700 -0.887 0.000 2.480 99 N HA 0.067 4.807 4.740 -0.000 0.000 0.289 99 N C 0.534 175.219 175.510 -1.375 0.000 1.073 99 N CA -0.329 52.198 53.050 -0.872 0.000 0.885 99 N CB 1.476 39.712 38.487 -0.419 0.000 1.421 99 N HN 0.324 nan 8.380 nan 0.000 0.503 100 T N 1.137 115.067 114.554 -1.040 0.000 2.778 100 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 100 T C 0.492 174.975 174.700 -0.362 0.000 1.050 100 T CA 1.219 62.981 62.100 -0.563 0.000 1.137 100 T CB -0.107 68.694 68.868 -0.113 0.000 0.860 100 T HN 0.583 nan 8.240 nan 0.000 0.468 101 D N 0.775 120.981 120.400 -0.324 0.000 2.328 101 D HA 0.084 4.724 4.640 -0.000 0.000 0.226 101 D C 0.261 176.423 176.300 -0.230 0.000 1.066 101 D CA 0.383 54.255 54.000 -0.212 0.000 0.861 101 D CB 0.173 40.880 40.800 -0.154 0.000 0.912 101 D HN 0.308 nan 8.370 nan 0.000 0.521 102 D N 0.526 120.724 120.400 -0.338 0.000 2.846 102 D HA -0.004 4.635 4.640 -0.000 0.000 0.279 102 D C 0.912 177.043 176.300 -0.282 0.000 1.222 102 D CA -0.352 53.490 54.000 -0.262 0.000 0.769 102 D CB 0.497 41.170 40.800 -0.211 0.000 1.299 102 D HN -0.243 nan 8.370 nan 0.000 0.537 103 V N 1.683 121.453 119.914 -0.239 0.000 2.594 103 V HA -0.117 4.003 4.120 -0.000 0.000 0.253 103 V C 2.066 178.089 176.094 -0.118 0.000 1.069 103 V CA 2.372 64.642 62.300 -0.051 0.000 1.082 103 V CB -0.210 31.590 31.823 -0.038 0.000 0.680 103 V HN 0.495 nan 8.190 nan 0.000 0.469 104 A N -0.465 122.200 122.820 -0.259 0.000 2.121 104 A HA 0.124 4.443 4.320 -0.000 0.000 0.218 104 A C 2.281 179.840 177.584 -0.042 0.000 1.154 104 A CA 1.434 53.353 52.037 -0.196 0.000 0.679 104 A CB -0.574 18.314 19.000 -0.186 0.000 0.795 104 A HN 0.771 nan 8.150 nan 0.000 0.458 105 A N -1.302 121.500 122.820 -0.030 0.000 2.119 105 A HA 0.427 4.747 4.320 -0.000 0.000 0.217 105 A C 1.633 179.227 177.584 0.017 0.000 1.153 105 A CA 1.530 53.581 52.037 0.024 0.000 0.692 105 A CB -0.879 18.151 19.000 0.050 0.000 0.799 105 A HN 2.034 nan 8.150 nan 0.000 0.458 106 G N -2.359 106.474 108.800 0.055 0.000 2.512 106 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.210 106 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.210 106 G C 0.164 175.136 174.900 0.120 0.000 1.295 106 G CA -0.020 45.051 45.100 -0.048 0.000 0.934 106 G HN 1.105 nan 8.290 nan 0.000 0.554 107 Y N -1.374 118.987 120.300 0.102 0.000 4.409 107 Y HA -0.164 4.386 4.550 -0.000 0.000 0.228 107 Y C 0.888 176.739 175.900 -0.081 0.000 1.108 107 Y CA 1.088 59.126 58.100 -0.105 0.000 1.955 107 Y CB -1.778 36.675 38.460 -0.013 0.000 1.615 107 Y HN 0.753 nan 8.280 nan 0.000 0.665 108 D N 1.637 122.014 120.400 -0.038 0.000 2.551 108 D HA 0.480 5.120 4.640 -0.000 0.000 0.223 108 D C -0.100 175.949 176.300 -0.417 0.000 1.144 108 D CA 0.367 54.150 54.000 -0.363 0.000 1.025 108 D CB -0.316 40.386 40.800 -0.164 0.000 1.085 108 D HN 0.457 nan 8.370 nan 0.000 0.506 109 I N 0.950 121.249 120.570 -0.453 0.000 2.787 109 I HA 0.623 4.793 4.170 -0.000 0.000 0.294 109 I C -1.947 174.052 176.117 -0.197 0.000 1.365 109 I CA -0.503 60.589 61.300 -0.346 0.000 1.029 109 I CB 1.650 39.357 38.000 -0.487 0.000 1.313 109 I HN 0.253 nan 8.210 nan 0.000 0.431 110 A N 7.190 129.976 122.820 -0.056 0.000 2.572 110 A HA 0.856 5.176 4.320 -0.000 0.000 0.295 110 A C -2.128 175.547 177.584 0.151 0.000 1.072 110 A CA -0.568 51.526 52.037 0.094 0.000 0.691 110 A CB 1.848 20.817 19.000 -0.051 0.000 1.291 110 A HN 0.613 nan 8.150 nan 0.000 0.404 111 L N 1.254 122.611 121.223 0.223 0.000 2.365 111 L HA 0.596 4.936 4.340 -0.000 0.000 0.273 111 L C -1.098 175.937 176.870 0.275 0.000 1.000 111 L CA -0.532 54.441 54.840 0.223 0.000 0.819 111 L CB 1.802 43.935 42.059 0.123 0.000 1.284 111 L HN 0.596 nan 8.230 nan 0.000 0.418 112 L N 3.217 124.586 121.223 0.243 0.000 2.319 112 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 112 L C -0.140 176.670 176.870 -0.100 0.000 1.005 112 L CA -0.529 54.353 54.840 0.071 0.000 0.828 112 L CB 1.803 43.852 42.059 -0.017 0.000 1.227 112 L HN 0.572 nan 8.230 nan 0.000 0.415 113 R N 3.342 123.583 120.500 -0.433 0.000 2.298 113 R HA 0.513 4.853 4.340 -0.000 0.000 0.310 113 R C -0.618 175.409 176.300 -0.456 0.000 1.068 113 R CA -0.441 55.102 56.100 -0.928 0.000 0.957 113 R CB 0.679 30.274 30.300 -1.175 0.000 1.003 113 R HN 0.577 nan 8.270 nan 0.000 0.454 114 L N 3.486 124.462 121.223 -0.411 0.000 2.439 114 L HA 0.251 4.591 4.340 -0.000 0.000 0.261 114 L C 1.468 178.223 176.870 -0.192 0.000 1.153 114 L CA -0.298 54.410 54.840 -0.220 0.000 0.808 114 L CB 1.139 43.106 42.059 -0.154 0.000 1.126 114 L HN 0.815 nan 8.230 nan 0.000 0.460 115 A N 1.548 124.301 122.820 -0.112 0.000 1.969 115 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 115 A C 0.718 178.258 177.584 -0.075 0.000 1.169 115 A CA 1.151 53.139 52.037 -0.082 0.000 0.635 115 A CB -0.085 18.891 19.000 -0.040 0.000 0.810 115 A HN 0.789 nan 8.150 nan 0.000 0.445 116 Q N -1.482 118.276 119.800 -0.069 0.000 2.484 116 Q HA 0.580 4.920 4.340 -0.000 0.000 0.285 116 Q C -0.756 175.209 176.000 -0.058 0.000 1.097 116 Q CA -0.440 55.331 55.803 -0.054 0.000 0.802 116 Q CB 1.803 30.523 28.738 -0.031 0.000 1.444 116 Q HN 0.140 nan 8.270 nan 0.000 0.429 117 S N 0.545 116.220 115.700 -0.042 0.000 2.548 117 S HA 0.397 4.866 4.470 -0.000 0.000 0.277 117 S C -0.009 174.580 174.600 -0.017 0.000 1.315 117 S CA -0.738 57.444 58.200 -0.029 0.000 1.050 117 S CB 0.339 63.532 63.200 -0.012 0.000 0.918 117 S HN 0.441 nan 8.310 nan 0.000 0.497 118 V N 1.983 121.890 119.914 -0.012 0.000 3.036 118 V HA 0.576 4.696 4.120 -0.000 0.000 0.308 118 V C 0.270 176.367 176.094 0.005 0.000 1.070 118 V CA -0.682 61.614 62.300 -0.007 0.000 1.056 118 V CB 0.784 32.602 31.823 -0.008 0.000 1.084 118 V HN 0.708 nan 8.190 nan 0.000 0.471 119 T N 4.480 119.038 114.554 0.007 0.000 2.771 119 T HA 0.568 4.918 4.350 -0.000 0.000 0.291 119 T C -0.075 174.640 174.700 0.025 0.000 0.954 119 T CA -0.224 61.885 62.100 0.015 0.000 1.045 119 T CB 0.580 69.457 68.868 0.015 0.000 0.917 119 T HN 0.585 nan 8.240 nan 0.000 0.484 120 L N 4.549 125.787 121.223 0.024 0.000 2.350 120 L HA 0.529 4.869 4.340 -0.000 0.000 0.275 120 L C 0.536 177.420 176.870 0.024 0.000 1.099 120 L CA -0.598 54.258 54.840 0.027 0.000 0.808 120 L CB 0.433 42.505 42.059 0.022 0.000 1.149 120 L HN 0.801 nan 8.230 nan 0.000 0.442 121 N N -1.196 117.519 118.700 0.025 0.000 3.526 121 N HA 0.098 4.837 4.740 -0.000 0.000 0.328 121 N C 0.172 175.645 175.510 -0.063 0.000 1.601 121 N CA -0.218 52.835 53.050 0.004 0.000 0.834 121 N CB 0.299 38.820 38.487 0.057 0.000 1.983 121 N HN 0.312 nan 8.380 nan 0.000 0.579 122 S N -2.073 113.512 115.700 -0.191 0.000 2.555 122 S HA -0.027 4.443 4.470 -0.000 0.000 0.230 122 S C 0.332 174.649 174.600 -0.471 0.000 0.978 122 S CA 0.567 58.546 58.200 -0.369 0.000 0.934 122 S CB -0.804 62.089 63.200 -0.512 0.000 0.766 122 S HN 0.536 nan 8.310 nan 0.000 0.533 123 Y N 0.548 120.837 120.300 -0.019 0.000 2.458 123 Y HA 0.510 5.060 4.550 -0.000 0.000 0.254 123 Y C 0.301 176.210 175.900 0.015 0.000 1.120 123 Y CA -0.523 57.572 58.100 -0.008 0.000 1.282 123 Y CB 0.695 39.151 38.460 -0.007 0.000 1.109 123 Y HN 0.121 nan 8.280 nan 0.000 0.526 124 V N 1.874 121.859 119.914 0.119 0.000 2.488 124 V HA 0.415 4.535 4.120 -0.000 0.000 0.293 124 V C -0.711 175.418 176.094 0.059 0.000 1.027 124 V CA -0.759 61.597 62.300 0.095 0.000 0.862 124 V CB 1.472 33.343 31.823 0.081 0.000 1.008 124 V HN -0.012 nan 8.190 nan 0.000 0.428 125 Q N 3.193 123.032 119.800 0.065 0.000 2.501 125 Q HA 0.633 4.973 4.340 -0.000 0.000 0.288 125 Q C -1.010 175.034 176.000 0.074 0.000 1.051 125 Q CA -0.775 55.060 55.803 0.053 0.000 0.788 125 Q CB 3.278 32.036 28.738 0.034 0.000 1.469 125 Q HN 0.598 nan 8.270 nan 0.000 0.416 126 L N 0.472 121.735 121.223 0.066 0.000 2.395 126 L HA 0.477 4.817 4.340 -0.000 0.000 0.269 126 L C 1.004 177.931 176.870 0.094 0.000 1.133 126 L CA -0.583 54.304 54.840 0.078 0.000 0.812 126 L CB 0.457 42.554 42.059 0.064 0.000 1.125 126 L HN 0.640 nan 8.230 nan 0.000 0.452 127 G N 1.620 110.484 108.800 0.107 0.000 2.403 127 G HA2 0.405 4.365 3.960 -0.000 0.000 0.259 127 G HA3 0.405 4.365 3.960 -0.000 0.000 0.259 127 G C -0.341 174.620 174.900 0.101 0.000 1.244 127 G CA -0.410 44.767 45.100 0.128 0.000 0.849 127 G HN 0.323 nan 8.290 nan 0.000 0.532 128 V N 3.475 123.461 119.914 0.121 0.000 2.461 128 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 128 V C 0.575 176.708 176.094 0.064 0.000 1.047 128 V CA -0.269 62.085 62.300 0.090 0.000 0.955 128 V CB 0.853 32.743 31.823 0.111 0.000 0.988 128 V HN 0.481 nan 8.190 nan 0.000 0.471 129 L N 7.381 128.618 121.223 0.023 0.000 2.343 129 L HA 0.514 4.854 4.340 -0.000 0.000 0.275 129 L C -1.852 174.980 176.870 -0.064 0.000 1.056 129 L CA -1.762 53.064 54.840 -0.024 0.000 0.804 129 L CB 1.496 43.544 42.059 -0.018 0.000 1.203 129 L HN 0.464 nan 8.230 nan 0.000 0.440 130 P HA 0.153 nan 4.420 nan 0.000 0.272 130 P C -0.731 176.512 177.300 -0.096 0.000 1.230 130 P CA -0.479 62.500 63.100 -0.202 0.000 0.788 130 P CB 0.630 31.987 31.700 -0.572 0.000 0.949 131 R N 0.362 120.833 120.500 -0.047 0.000 2.643 131 R HA 0.340 4.680 4.340 -0.000 0.000 0.270 131 R C 0.416 176.698 176.300 -0.031 0.000 1.061 131 R CA -0.286 55.798 56.100 -0.026 0.000 1.107 131 R CB 0.189 30.485 30.300 -0.007 0.000 0.999 131 R HN 0.596 nan 8.270 nan 0.000 0.460 132 A N 1.501 124.308 122.820 -0.022 0.000 2.567 132 A HA 0.285 4.604 4.320 -0.000 0.000 0.240 132 A C 1.305 178.875 177.584 -0.024 0.000 1.053 132 A CA 0.943 52.967 52.037 -0.022 0.000 0.755 132 A CB -0.397 18.593 19.000 -0.015 0.000 0.978 132 A HN 0.957 nan 8.150 nan 0.000 0.507 133 G N 2.000 110.780 108.800 -0.033 0.000 2.195 133 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 133 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 133 G C 0.483 175.375 174.900 -0.014 0.000 0.984 133 G CA 0.417 45.498 45.100 -0.031 0.000 0.633 133 G HN 1.272 nan 8.290 nan 0.000 0.525 134 T N 2.702 117.256 114.554 0.001 0.000 2.867 134 T HA 0.474 4.824 4.350 -0.000 0.000 0.297 134 T C 0.420 175.156 174.700 0.061 0.000 0.989 134 T CA 0.420 62.544 62.100 0.040 0.000 1.159 134 T CB 0.979 69.897 68.868 0.082 0.000 0.928 134 T HN 0.262 nan 8.240 nan 0.000 0.538 135 I N 4.185 124.782 120.570 0.045 0.000 2.433 135 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 135 I C 0.192 176.324 176.117 0.025 0.000 1.001 135 I CA -0.868 60.453 61.300 0.035 0.000 1.119 135 I CB 1.524 39.528 38.000 0.007 0.000 1.289 135 I HN 0.487 nan 8.210 nan 0.000 0.438 136 L N 4.319 125.546 121.223 0.006 0.000 2.375 136 L HA 0.555 4.894 4.340 -0.000 0.000 0.271 136 L C 0.881 177.730 176.870 -0.034 0.000 1.107 136 L CA -0.478 54.334 54.840 -0.045 0.000 0.806 136 L CB 1.104 43.090 42.059 -0.122 0.000 1.146 136 L HN 0.707 nan 8.230 nan 0.000 0.447 137 A N 2.129 124.926 122.820 -0.039 0.000 2.366 137 A HA 0.147 4.467 4.320 -0.000 0.000 0.249 137 A C 0.039 177.602 177.584 -0.036 0.000 1.084 137 A CA -0.323 51.697 52.037 -0.028 0.000 0.794 137 A CB 0.021 19.007 19.000 -0.024 0.000 1.034 137 A HN 0.798 nan 8.150 nan 0.000 0.491 138 N N 0.216 118.899 118.700 -0.029 0.000 2.395 138 N HA -0.018 4.722 4.740 -0.000 0.000 0.246 138 N C 0.412 175.900 175.510 -0.036 0.000 1.246 138 N CA 1.320 54.348 53.050 -0.036 0.000 0.879 138 N CB -0.060 38.406 38.487 -0.035 0.000 1.098 138 N HN 0.762 nan 8.380 nan 0.000 0.444 139 N N 0.098 118.770 118.700 -0.047 0.000 2.735 139 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 139 N C -1.354 174.128 175.510 -0.046 0.000 1.083 139 N CA 0.841 53.864 53.050 -0.046 0.000 0.703 139 N CB -0.951 37.527 38.487 -0.016 0.000 1.005 139 N HN 0.415 nan 8.380 nan 0.000 0.550 140 S N 0.984 116.640 115.700 -0.073 0.000 2.565 140 S HA 0.287 4.757 4.470 -0.000 0.000 0.276 140 S C -2.211 172.335 174.600 -0.090 0.000 1.326 140 S CA -0.753 57.402 58.200 -0.076 0.000 1.045 140 S CB 1.013 64.146 63.200 -0.112 0.000 0.918 140 S HN 0.176 nan 8.310 nan 0.000 0.505 141 P HA 0.292 nan 4.420 nan 0.000 0.276 141 P C -0.974 176.348 177.300 0.038 0.000 1.264 141 P CA -0.159 62.996 63.100 0.091 0.000 0.769 141 P CB -0.099 31.750 31.700 0.248 0.000 0.840 142 c N 3.986 122.496 118.600 -0.150 0.000 2.994 142 c HA 0.574 5.144 4.570 -0.000 0.000 0.304 142 c C -0.765 173.192 174.090 -0.222 0.000 1.273 142 c CA -0.428 55.865 56.329 -0.060 0.000 1.537 142 c CB 1.505 43.901 42.510 -0.189 0.000 2.001 142 c HN 0.490 nan 8.230 nan 0.000 0.471 143 Y N 0.845 121.183 120.300 0.063 0.000 2.409 143 Y HA 0.668 5.218 4.550 -0.000 0.000 0.343 143 Y C 0.048 175.866 175.900 -0.137 0.000 0.973 143 Y CA -0.561 57.525 58.100 -0.023 0.000 1.064 143 Y CB 1.346 39.740 38.460 -0.110 0.000 1.207 143 Y HN 0.626 nan 8.280 nan 0.000 0.452 144 I N 3.481 124.055 120.570 0.006 0.000 2.428 144 I HA 0.543 4.713 4.170 -0.000 0.000 0.296 144 I C -0.478 175.591 176.117 -0.079 0.000 0.985 144 I CA -0.163 61.127 61.300 -0.017 0.000 1.260 144 I CB 0.976 39.031 38.000 0.092 0.000 1.389 144 I HN 0.788 nan 8.210 nan 0.000 0.484 145 T N 2.768 117.234 114.554 -0.147 0.000 2.907 145 T HA 0.951 5.301 4.350 -0.000 0.000 0.292 145 T C -0.332 174.267 174.700 -0.167 0.000 1.043 145 T CA -0.601 61.360 62.100 -0.232 0.000 1.003 145 T CB 1.916 70.522 68.868 -0.438 0.000 1.084 145 T HN 1.034 nan 8.240 nan 0.000 0.483 146 G N -0.281 108.366 108.800 -0.255 0.000 2.316 146 G HA2 0.367 4.327 3.960 -0.000 0.000 0.296 146 G HA3 0.367 4.327 3.960 -0.000 0.000 0.296 146 G C -1.136 173.605 174.900 -0.265 0.000 1.399 146 G CA -0.874 44.110 45.100 -0.193 0.000 0.833 146 G HN 0.683 nan 8.290 nan 0.000 0.565 147 W N 1.092 122.357 121.300 -0.059 0.000 3.223 147 W HA 0.369 5.029 4.660 -0.001 0.000 0.389 147 W C 1.173 177.630 176.519 -0.103 0.000 1.118 147 W CA -0.125 57.112 57.345 -0.180 0.000 1.902 147 W CB 0.792 29.961 29.460 -0.485 0.000 1.094 147 W HN 0.818 nan 8.180 nan 0.000 0.666 148 G N 1.074 109.992 108.800 0.197 0.000 2.684 148 G HA2 0.269 4.229 3.960 -0.000 0.000 0.255 148 G HA3 0.269 4.229 3.960 -0.000 0.000 0.255 148 G C 0.156 175.134 174.900 0.130 0.000 1.219 148 G CA -0.679 44.535 45.100 0.190 0.000 0.901 148 G HN -0.030 nan 8.290 nan 0.000 0.548 149 L N -0.078 121.221 121.223 0.126 0.000 2.559 149 L HA 0.031 4.371 4.340 -0.000 0.000 0.282 149 L C 1.917 178.833 176.870 0.076 0.000 1.232 149 L CA 0.494 55.392 54.840 0.096 0.000 0.885 149 L CB 0.312 42.425 42.059 0.091 0.000 1.131 149 L HN 0.771 nan 8.230 nan 0.000 0.498 150 T N -0.706 113.887 114.554 0.066 0.000 3.086 150 T HA 0.195 4.545 4.350 -0.000 0.000 0.250 150 T C 0.709 175.438 174.700 0.049 0.000 1.074 150 T CA -0.147 61.986 62.100 0.054 0.000 0.988 150 T CB 0.195 69.092 68.868 0.049 0.000 0.988 150 T HN 0.524 nan 8.240 nan 0.000 0.530 151 R N 0.480 121.010 120.500 0.051 0.000 2.707 151 R HA 0.375 4.715 4.340 -0.000 0.000 0.272 151 R C -1.069 175.260 176.300 0.048 0.000 1.011 151 R CA -0.563 55.563 56.100 0.045 0.000 0.893 151 R CB 1.564 31.888 30.300 0.039 0.000 1.233 151 R HN 0.123 nan 8.270 nan 0.000 0.464 152 T N 3.188 117.769 114.554 0.044 0.000 2.871 152 T HA -0.012 4.338 4.350 -0.000 0.000 0.296 152 T C 0.668 175.394 174.700 0.043 0.000 0.998 152 T CA 0.438 62.565 62.100 0.045 0.000 1.162 152 T CB -0.105 68.785 68.868 0.037 0.000 0.947 152 T HN 0.526 nan 8.240 nan 0.000 0.536 153 N N 0.785 119.515 118.700 0.049 0.000 2.741 153 N HA -0.146 4.593 4.740 -0.000 0.000 0.251 153 N C 0.654 176.192 175.510 0.047 0.000 1.112 153 N CA 1.137 54.215 53.050 0.047 0.000 0.750 153 N CB -1.236 37.274 38.487 0.038 0.000 1.119 153 N HN 0.822 nan 8.380 nan 0.000 0.561 154 G N -0.239 108.592 108.800 0.051 0.000 2.882 154 G HA2 0.501 4.461 3.960 -0.000 0.000 0.164 154 G HA3 0.501 4.461 3.960 -0.000 0.000 0.164 154 G C 0.124 175.058 174.900 0.058 0.000 1.429 154 G CA 0.172 45.302 45.100 0.050 0.000 1.059 154 G HN 0.347 nan 8.290 nan 0.000 0.581 155 Q N -1.338 118.497 119.800 0.059 0.000 2.496 155 Q HA 0.614 4.953 4.340 -0.000 0.000 0.286 155 Q C -0.840 175.206 176.000 0.077 0.000 1.103 155 Q CA -0.919 54.925 55.803 0.067 0.000 0.813 155 Q CB 1.604 30.376 28.738 0.057 0.000 1.444 155 Q HN 0.356 nan 8.270 nan 0.000 0.443 156 L N 1.233 122.509 121.223 0.089 0.000 2.483 156 L HA 0.335 4.675 4.340 -0.000 0.000 0.275 156 L C 0.396 177.316 176.870 0.085 0.000 1.220 156 L CA -0.239 54.660 54.840 0.099 0.000 0.833 156 L CB 0.343 42.464 42.059 0.102 0.000 1.102 156 L HN 0.833 nan 8.230 nan 0.000 0.490 157 A N 1.988 124.869 122.820 0.103 0.000 2.351 157 A HA 0.215 4.535 4.320 -0.000 0.000 0.257 157 A C 0.711 178.379 177.584 0.140 0.000 1.087 157 A CA -0.264 51.835 52.037 0.103 0.000 0.798 157 A CB 0.659 19.711 19.000 0.087 0.000 1.033 157 A HN 0.898 nan 8.150 nan 0.000 0.488 158 Q N -0.176 119.686 119.800 0.102 0.000 2.163 158 Q HA 0.013 4.353 4.340 -0.000 0.000 0.198 158 Q C 0.528 176.622 176.000 0.156 0.000 0.954 158 Q CA 1.403 57.262 55.803 0.094 0.000 0.851 158 Q CB -0.013 28.754 28.738 0.048 0.000 0.928 158 Q HN 0.929 nan 8.270 nan 0.000 0.459 159 T N -1.619 112.992 114.554 0.096 0.000 2.918 159 T HA 0.464 4.814 4.350 -0.000 0.000 0.286 159 T C -0.310 174.290 174.700 -0.166 0.000 1.026 159 T CA -0.965 61.109 62.100 -0.042 0.000 1.031 159 T CB 1.613 70.378 68.868 -0.171 0.000 1.046 159 T HN -0.002 nan 8.240 nan 0.000 0.479 160 L N 2.472 123.431 121.223 -0.440 0.000 2.540 160 L HA 0.234 4.573 4.340 -0.000 0.000 0.276 160 L C 0.088 176.766 176.870 -0.320 0.000 1.212 160 L CA 0.729 55.122 54.840 -0.745 0.000 0.893 160 L CB -0.018 41.636 42.059 -0.675 0.000 1.138 160 L HN 0.630 nan 8.230 nan 0.000 0.491 161 Q N 4.471 124.083 119.800 -0.314 0.000 2.248 161 Q HA 0.484 4.824 4.340 -0.000 0.000 0.263 161 Q C -1.081 174.863 176.000 -0.093 0.000 1.007 161 Q CA -0.583 55.148 55.803 -0.120 0.000 0.877 161 Q CB 2.000 30.697 28.738 -0.068 0.000 1.315 161 Q HN 0.756 nan 8.270 nan 0.000 0.454 162 Q N -0.953 118.856 119.800 0.015 0.000 2.416 162 Q HA 0.885 5.225 4.340 -0.000 0.000 0.281 162 Q C -1.755 174.343 176.000 0.164 0.000 1.067 162 Q CA -1.141 54.698 55.803 0.060 0.000 0.809 162 Q CB 2.249 31.069 28.738 0.135 0.000 1.418 162 Q HN 0.541 nan 8.270 nan 0.000 0.411 163 A N 1.475 124.415 122.820 0.200 0.000 2.486 163 A HA 0.515 4.835 4.320 -0.000 0.000 0.300 163 A C -2.132 175.525 177.584 0.122 0.000 1.048 163 A CA -0.662 51.489 52.037 0.191 0.000 0.696 163 A CB 1.362 20.420 19.000 0.096 0.000 1.278 163 A HN 0.702 nan 8.150 nan 0.000 0.405 164 Y N 1.950 122.182 120.300 -0.114 0.000 2.436 164 Y HA 0.533 5.082 4.550 -0.000 0.000 0.336 164 Y C -0.889 174.866 175.900 -0.241 0.000 1.049 164 Y CA -0.474 57.330 58.100 -0.493 0.000 1.294 164 Y CB 0.757 38.992 38.460 -0.374 0.000 1.179 164 Y HN 0.463 nan 8.280 nan 0.000 0.520 165 L N 10.470 131.282 121.223 -0.686 0.000 2.462 165 L HA 0.443 4.783 4.340 -0.000 0.000 0.255 165 L C -2.395 174.134 176.870 -0.569 0.000 1.076 165 L CA -2.161 52.403 54.840 -0.460 0.000 0.920 165 L CB 1.222 43.170 42.059 -0.184 0.000 1.214 165 L HN 0.519 nan 8.230 nan 0.000 0.472 166 P HA 0.112 nan 4.420 nan 0.000 0.268 166 P C -0.173 176.997 177.300 -0.217 0.000 1.205 166 P CA -0.147 62.693 63.100 -0.434 0.000 0.771 166 P CB 0.445 31.934 31.700 -0.352 0.000 0.858 167 T N -0.478 113.974 114.554 -0.170 0.000 2.856 167 T HA 0.264 4.614 4.350 -0.000 0.000 0.306 167 T C 0.155 174.818 174.700 -0.062 0.000 1.062 167 T CA -0.508 61.529 62.100 -0.105 0.000 1.083 167 T CB 0.213 69.019 68.868 -0.104 0.000 0.984 167 T HN 0.174 nan 8.240 nan 0.000 0.542 168 V N 3.764 123.660 119.914 -0.030 0.000 2.407 168 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 168 V C 0.095 176.162 176.094 -0.045 0.000 1.018 168 V CA -1.035 61.237 62.300 -0.046 0.000 0.842 168 V CB 1.054 32.864 31.823 -0.022 0.000 0.996 168 V HN 1.152 nan 8.190 nan 0.000 0.426 169 D N 2.989 123.355 120.400 -0.058 0.000 2.369 169 D HA -0.060 4.580 4.640 -0.000 0.000 0.241 169 D C 1.073 177.376 176.300 0.004 0.000 1.271 169 D CA -0.196 53.798 54.000 -0.010 0.000 0.942 169 D CB 0.606 41.401 40.800 -0.008 0.000 1.129 169 D HN 0.437 nan 8.370 nan 0.000 0.476 170 Y N 0.404 120.675 120.300 -0.047 0.000 2.181 170 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 170 Y C 2.436 178.310 175.900 -0.043 0.000 1.146 170 Y CA 2.415 60.494 58.100 -0.035 0.000 1.164 170 Y CB -0.717 37.730 38.460 -0.022 0.000 0.982 170 Y HN 0.470 nan 8.280 nan 0.000 0.515 171 A N 0.324 123.043 122.820 -0.168 0.000 1.940 171 A HA -0.176 4.143 4.320 -0.000 0.000 0.219 171 A C 2.297 179.721 177.584 -0.266 0.000 1.176 171 A CA 2.113 54.007 52.037 -0.237 0.000 0.631 171 A CB -1.046 17.903 19.000 -0.085 0.000 0.814 171 A HN 0.585 nan 8.150 nan 0.000 0.446 172 I N -1.622 118.788 120.570 -0.266 0.000 2.400 172 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 172 I C 2.550 178.337 176.117 -0.551 0.000 1.109 172 I CA 0.765 61.821 61.300 -0.407 0.000 1.425 172 I CB -0.364 37.366 38.000 -0.449 0.000 1.094 172 I HN 0.483 nan 8.210 nan 0.000 0.425 173 c N 0.989 119.363 118.600 -0.376 0.000 2.432 173 c HA -0.071 4.499 4.570 -0.000 0.000 0.280 173 c C 2.974 177.054 174.090 -0.018 0.000 1.353 173 c CA 1.384 57.613 56.329 -0.167 0.000 1.766 173 c CB -1.039 41.471 42.510 0.001 0.000 1.924 173 c HN 0.610 nan 8.230 nan 0.000 0.509 174 S N 0.472 116.033 115.700 -0.231 0.000 2.605 174 S HA 0.117 4.587 4.470 -0.000 0.000 0.217 174 S C 0.597 175.143 174.600 -0.090 0.000 0.958 174 S CA 0.417 58.512 58.200 -0.174 0.000 0.919 174 S CB -0.588 62.300 63.200 -0.521 0.000 0.780 174 S HN 0.753 nan 8.310 nan 0.000 0.507 175 S N 0.866 116.527 115.700 -0.066 0.000 2.624 175 S HA 0.372 4.841 4.470 -0.000 0.000 0.263 175 S C 1.161 175.814 174.600 0.089 0.000 1.287 175 S CA -0.223 57.979 58.200 0.004 0.000 0.990 175 S CB 0.856 64.060 63.200 0.006 0.000 0.950 175 S HN 0.181 nan 8.310 nan 0.000 0.561 176 S N 1.351 117.088 115.700 0.062 0.000 2.374 176 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 176 S C 2.102 176.725 174.600 0.040 0.000 1.037 176 S CA 1.666 59.896 58.200 0.049 0.000 1.024 176 S CB -0.788 62.427 63.200 0.025 0.000 0.861 176 S HN 0.931 nan 8.310 nan 0.000 0.456 177 S N -0.340 115.400 115.700 0.067 0.000 2.522 177 S HA 0.111 4.580 4.470 -0.000 0.000 0.227 177 S C 1.006 175.507 174.600 -0.165 0.000 0.986 177 S CA 0.204 58.380 58.200 -0.041 0.000 0.929 177 S CB -0.266 62.903 63.200 -0.053 0.000 0.769 177 S HN 0.478 nan 8.310 nan 0.000 0.529 178 Y N -0.400 119.849 120.300 -0.085 0.000 2.858 178 Y HA 0.383 4.933 4.550 -0.000 0.000 0.196 178 Y C 1.517 177.307 175.900 -0.182 0.000 0.925 178 Y CA -0.259 57.763 58.100 -0.129 0.000 1.172 178 Y CB -0.530 37.925 38.460 -0.009 0.000 1.050 178 Y HN 0.165 nan 8.280 nan 0.000 0.460 179 W N 0.227 121.646 121.300 0.198 0.000 3.177 179 W HA 0.356 5.015 4.660 -0.000 0.000 0.309 179 W C 1.253 177.827 176.519 0.092 0.000 1.224 179 W CA 0.777 58.200 57.345 0.129 0.000 1.718 179 W CB 0.024 29.571 29.460 0.145 0.000 1.078 179 W HN 0.631 nan 8.180 nan 0.000 0.618 180 G N 1.300 110.253 108.800 0.254 0.000 2.596 180 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.295 180 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.295 180 G C 1.169 176.163 174.900 0.157 0.000 1.240 180 G CA 1.222 46.415 45.100 0.155 0.000 0.985 180 G HN 0.431 nan 8.290 nan 0.000 0.555 181 S N -1.067 114.712 115.700 0.131 0.000 2.515 181 S HA 0.030 4.499 4.470 -0.000 0.000 0.231 181 S C 2.075 176.760 174.600 0.141 0.000 0.987 181 S CA 2.095 60.367 58.200 0.119 0.000 0.936 181 S CB -0.348 62.902 63.200 0.084 0.000 0.766 181 S HN 0.979 nan 8.310 nan 0.000 0.528 182 T N 1.861 116.534 114.554 0.197 0.000 2.833 182 T HA 0.070 4.420 4.350 -0.000 0.000 0.269 182 T C 0.738 175.540 174.700 0.170 0.000 1.054 182 T CA 0.788 62.999 62.100 0.184 0.000 1.135 182 T CB -0.254 68.810 68.868 0.327 0.000 0.869 182 T HN 0.273 nan 8.240 nan 0.000 0.466 183 V N 2.511 122.543 119.914 0.197 0.000 2.607 183 V HA 0.305 4.425 4.120 -0.000 0.000 0.289 183 V C 0.174 176.411 176.094 0.239 0.000 1.053 183 V CA -0.477 61.919 62.300 0.160 0.000 0.996 183 V CB 1.442 33.340 31.823 0.125 0.000 0.995 183 V HN 0.189 nan 8.190 nan 0.000 0.476 184 K N 2.555 123.061 120.400 0.176 0.000 2.316 184 K HA 0.361 4.681 4.320 -0.000 0.000 0.234 184 K C 0.834 177.419 176.600 -0.026 0.000 1.054 184 K CA -0.826 55.538 56.287 0.127 0.000 0.879 184 K CB 0.770 33.273 32.500 0.005 0.000 1.252 184 K HN 0.508 nan 8.250 nan 0.000 0.471 185 N N 0.608 119.098 118.700 -0.350 0.000 2.494 185 N HA -0.104 4.635 4.740 -0.000 0.000 0.182 185 N C 0.468 175.824 175.510 -0.256 0.000 1.076 185 N CA 0.467 53.179 53.050 -0.564 0.000 0.908 185 N CB 0.339 38.385 38.487 -0.735 0.000 0.967 185 N HN 0.493 nan 8.380 nan 0.000 0.449 186 S N -0.381 115.210 115.700 -0.182 0.000 2.720 186 S HA 0.176 4.645 4.470 -0.000 0.000 0.222 186 S C 0.605 175.188 174.600 -0.029 0.000 0.958 186 S CA -0.143 57.977 58.200 -0.134 0.000 0.943 186 S CB -0.107 62.977 63.200 -0.193 0.000 0.779 186 S HN 0.171 nan 8.310 nan 0.000 0.526 187 M N 0.800 120.388 119.600 -0.020 0.000 2.716 187 M HA 0.554 5.034 4.480 -0.000 0.000 0.307 187 M C -1.323 175.006 176.300 0.047 0.000 1.223 187 M CA -0.826 54.487 55.300 0.021 0.000 0.871 187 M CB 2.510 35.107 32.600 -0.006 0.000 1.739 187 M HN -0.127 nan 8.290 nan 0.000 0.475 188 V N 0.688 120.653 119.914 0.085 0.000 2.495 188 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 188 V C -0.824 175.366 176.094 0.161 0.000 1.031 188 V CA -0.773 61.585 62.300 0.097 0.000 0.871 188 V CB 1.763 33.617 31.823 0.051 0.000 0.988 188 V HN 0.951 nan 8.190 nan 0.000 0.432 189 c N 3.749 122.416 118.600 0.111 0.000 2.358 189 c HA 0.955 5.524 4.570 -0.000 0.000 0.342 189 c C 0.491 174.667 174.090 0.144 0.000 1.234 189 c CA -0.473 55.940 56.329 0.139 0.000 1.969 189 c CB 0.635 43.214 42.510 0.115 0.000 2.346 189 c HN 1.053 nan 8.230 nan 0.000 0.525 190 A N 2.210 125.169 122.820 0.231 0.000 2.520 190 A HA 0.899 5.219 4.320 -0.000 0.000 0.298 190 A C 0.053 177.711 177.584 0.124 0.000 1.051 190 A CA 0.495 52.597 52.037 0.108 0.000 0.690 190 A CB 0.910 19.905 19.000 -0.008 0.000 1.281 190 A HN 2.395 nan 8.150 nan 0.000 0.402 191 G N 0.965 109.784 108.800 0.032 0.000 2.578 191 G HA2 0.444 4.404 3.960 -0.000 0.000 0.232 191 G HA3 0.444 4.404 3.960 -0.000 0.000 0.232 191 G C 1.367 176.314 174.900 0.079 0.000 1.176 191 G CA 1.375 46.493 45.100 0.031 0.000 0.968 191 G HN 2.869 nan 8.290 nan 0.000 0.583 192 G N -0.417 108.432 108.800 0.082 0.000 2.132 192 G HA2 0.021 3.981 3.960 -0.000 0.000 0.234 192 G HA3 0.021 3.981 3.960 -0.000 0.000 0.234 192 G C 0.700 175.615 174.900 0.026 0.000 0.989 192 G CA 1.386 46.529 45.100 0.072 0.000 0.676 192 G HN 2.228 nan 8.290 nan 0.000 0.522 193 D N -0.169 120.246 120.400 0.025 0.000 2.340 193 D HA 0.362 5.002 4.640 -0.000 0.000 0.220 193 D C 1.858 178.160 176.300 0.002 0.000 1.039 193 D CA 0.672 54.681 54.000 0.015 0.000 0.866 193 D CB -0.552 40.263 40.800 0.025 0.000 0.913 193 D HN 1.565 nan 8.370 nan 0.000 0.523 194 G N -0.717 108.082 108.800 -0.003 0.000 2.179 194 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 194 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 194 G C 0.854 175.758 174.900 0.007 0.000 0.977 194 G CA 0.481 45.576 45.100 -0.008 0.000 0.641 194 G HN 0.399 nan 8.290 nan 0.000 0.533 195 V N -0.586 119.339 119.914 0.019 0.000 3.137 195 V HA 0.368 4.488 4.120 -0.000 0.000 0.236 195 V C 1.289 177.404 176.094 0.036 0.000 1.260 195 V CA 1.152 63.468 62.300 0.027 0.000 1.244 195 V CB 0.355 32.196 31.823 0.031 0.000 1.016 195 V HN 0.316 nan 8.190 nan 0.000 0.477 196 R N 0.728 121.251 120.500 0.038 0.000 2.637 196 R HA 0.731 5.071 4.340 -0.000 0.000 0.291 196 R C -0.686 175.641 176.300 0.045 0.000 0.963 196 R CA 0.259 56.386 56.100 0.045 0.000 0.901 196 R CB 2.064 32.394 30.300 0.049 0.000 1.160 196 R HN 0.519 nan 8.270 nan 0.000 0.457 197 S N -0.273 115.458 115.700 0.052 0.000 2.627 197 S HA 0.469 4.938 4.470 -0.000 0.000 0.268 197 S C -0.340 174.296 174.600 0.061 0.000 1.130 197 S CA -0.982 57.253 58.200 0.059 0.000 0.819 197 S CB 0.938 64.171 63.200 0.055 0.000 1.100 197 S HN 0.687 nan 8.310 nan 0.000 0.465 198 G N -0.692 108.141 108.800 0.055 0.000 2.634 198 G HA2 0.560 4.520 3.960 -0.000 0.000 0.255 198 G HA3 0.560 4.520 3.960 -0.000 0.000 0.255 198 G C -0.161 174.763 174.900 0.040 0.000 1.205 198 G CA -0.058 45.065 45.100 0.038 0.000 0.884 198 G HN 1.252 nan 8.290 nan 0.000 0.549 199 c N -1.190 117.444 118.600 0.057 0.000 3.314 199 c HA 0.533 5.102 4.570 -0.000 0.000 0.344 199 c C -0.603 173.545 174.090 0.096 0.000 1.461 199 c CA -0.707 55.665 56.329 0.072 0.000 1.249 199 c CB 0.942 43.497 42.510 0.075 0.000 1.632 199 c HN 0.822 nan 8.230 nan 0.000 0.452 200 Q N 0.720 120.584 119.800 0.107 0.000 2.304 200 Q HA 0.409 4.749 4.340 -0.000 0.000 0.301 200 Q C 1.064 177.167 176.000 0.172 0.000 1.063 200 Q CA 2.240 58.123 55.803 0.133 0.000 0.947 200 Q CB 0.217 29.029 28.738 0.123 0.000 1.201 200 Q HN 1.564 nan 8.270 nan 0.000 0.389 201 G N 2.354 111.277 108.800 0.204 0.000 2.217 201 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.246 201 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.246 201 G C 0.469 175.575 174.900 0.343 0.000 0.990 201 G CA 0.215 45.492 45.100 0.295 0.000 0.627 201 G HN 0.647 nan 8.290 nan 0.000 0.522 202 D N 1.066 121.598 120.400 0.221 0.000 2.346 202 D HA 0.174 4.814 4.640 -0.000 0.000 0.206 202 D C 1.439 177.816 176.300 0.129 0.000 1.001 202 D CA 0.837 54.945 54.000 0.180 0.000 0.871 202 D CB 0.036 40.904 40.800 0.112 0.000 0.943 202 D HN 0.448 nan 8.370 nan 0.000 0.518 203 S N -0.190 115.581 115.700 0.118 0.000 2.573 203 S HA 0.272 4.741 4.470 -0.000 0.000 0.297 203 S C 1.637 176.228 174.600 -0.014 0.000 1.280 203 S CA 0.631 58.876 58.200 0.075 0.000 1.061 203 S CB 0.852 64.158 63.200 0.177 0.000 0.812 203 S HN 0.461 nan 8.310 nan 0.000 0.500 204 G N 1.882 110.645 108.800 -0.062 0.000 2.253 204 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.251 204 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.251 204 G C 0.446 175.341 174.900 -0.009 0.000 0.998 204 G CA 0.010 45.058 45.100 -0.087 0.000 0.621 204 G HN 1.193 nan 8.290 nan 0.000 0.524 205 G N 0.977 109.801 108.800 0.040 0.000 2.616 205 G HA2 0.600 4.560 3.960 -0.000 0.000 0.268 205 G HA3 0.600 4.560 3.960 -0.000 0.000 0.268 205 G C -1.845 173.060 174.900 0.008 0.000 1.213 205 G CA -0.211 44.917 45.100 0.048 0.000 0.926 205 G HN 0.381 nan 8.290 nan 0.000 0.523 206 P HA 0.257 nan 4.420 nan 0.000 0.278 206 P C -1.018 176.061 177.300 -0.368 0.000 1.238 206 P CA -0.444 62.472 63.100 -0.308 0.000 0.794 206 P CB 1.821 33.157 31.700 -0.607 0.000 0.955 207 L N 4.144 125.139 121.223 -0.380 0.000 2.319 207 L HA 0.384 4.723 4.340 -0.000 0.000 0.281 207 L C -0.362 176.328 176.870 -0.301 0.000 1.005 207 L CA -0.432 54.136 54.840 -0.455 0.000 0.828 207 L CB 0.434 41.980 42.059 -0.856 0.000 1.227 207 L HN 0.362 nan 8.230 nan 0.000 0.415 208 H N 4.484 123.501 119.070 -0.090 0.000 2.552 208 H HA 0.412 4.968 4.556 -0.000 0.000 0.311 208 H C -0.853 174.648 175.328 0.288 0.000 1.071 208 H CA -0.524 55.602 56.048 0.131 0.000 1.307 208 H CB 1.199 31.003 29.762 0.070 0.000 1.416 208 H HN 0.591 nan 8.280 nan 0.000 0.464 209 c N 4.254 123.075 118.600 0.368 0.000 2.455 209 c HA 0.235 4.805 4.570 -0.000 0.000 0.320 209 c C 0.504 174.594 174.090 -0.001 0.000 1.226 209 c CA -0.922 55.486 56.329 0.132 0.000 1.569 209 c CB 1.743 44.116 42.510 -0.229 0.000 2.200 209 c HN 0.691 nan 8.230 nan 0.000 0.491 210 L N 3.710 124.811 121.223 -0.202 0.000 2.315 210 L HA 0.565 4.905 4.340 -0.000 0.000 0.283 210 L C -0.971 175.768 176.870 -0.219 0.000 1.089 210 L CA 0.468 55.026 54.840 -0.469 0.000 0.833 210 L CB 0.691 42.419 42.059 -0.551 0.000 1.170 210 L HN 0.558 nan 8.230 nan 0.000 0.442 211 V N 4.864 124.686 119.914 -0.152 0.000 2.524 211 V HA 0.275 4.395 4.120 -0.000 0.000 0.297 211 V C 0.134 176.202 176.094 -0.044 0.000 1.035 211 V CA -0.832 61.426 62.300 -0.070 0.000 0.867 211 V CB 1.600 33.424 31.823 0.001 0.000 1.004 211 V HN 0.944 nan 8.190 nan 0.000 0.426 212 N N 3.788 122.463 118.700 -0.042 0.000 2.725 212 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 212 N C 1.089 176.579 175.510 -0.033 0.000 1.031 212 N CA 0.852 53.886 53.050 -0.027 0.000 0.720 212 N CB -0.713 37.770 38.487 -0.007 0.000 0.930 212 N HN 1.496 nan 8.380 nan 0.000 0.543 213 G N -0.760 108.004 108.800 -0.060 0.000 2.168 213 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.263 213 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.263 213 G C -0.155 174.706 174.900 -0.064 0.000 0.977 213 G CA 0.827 45.889 45.100 -0.063 0.000 0.659 213 G HN 0.696 nan 8.290 nan 0.000 0.533 214 Q N -0.833 118.924 119.800 -0.072 0.000 2.356 214 Q HA 0.621 4.961 4.340 -0.000 0.000 0.270 214 Q C -0.989 174.990 176.000 -0.035 0.000 1.058 214 Q CA -1.116 54.681 55.803 -0.010 0.000 0.802 214 Q CB 1.298 30.058 28.738 0.035 0.000 1.303 214 Q HN 0.217 nan 8.270 nan 0.000 0.444 215 Y N 1.150 121.523 120.300 0.121 0.000 2.359 215 Y HA 0.493 5.043 4.550 -0.000 0.000 0.334 215 Y C 0.268 176.299 175.900 0.218 0.000 1.058 215 Y CA 0.292 58.514 58.100 0.202 0.000 1.244 215 Y CB 1.462 40.087 38.460 0.275 0.000 1.187 215 Y HN 0.653 nan 8.280 nan 0.000 0.510 216 A N 2.615 125.660 122.820 0.375 0.000 2.384 216 A HA 0.732 5.052 4.320 -0.000 0.000 0.312 216 A C -1.324 176.476 177.584 0.359 0.000 1.113 216 A CA -0.822 51.408 52.037 0.322 0.000 0.779 216 A CB 1.034 20.191 19.000 0.261 0.000 1.307 216 A HN 0.459 nan 8.150 nan 0.000 0.436 217 V N 3.142 123.171 119.914 0.193 0.000 2.356 217 V HA 0.154 4.274 4.120 -0.000 0.000 0.258 217 V C 0.794 176.895 176.094 0.011 0.000 1.065 217 V CA 0.095 62.443 62.300 0.080 0.000 0.935 217 V CB -0.379 31.453 31.823 0.015 0.000 1.061 217 V HN 1.006 nan 8.190 nan 0.000 0.484 218 H N 3.110 122.148 119.070 -0.053 0.000 2.595 218 H HA 0.269 4.825 4.556 -0.000 0.000 0.265 218 H C 1.066 176.345 175.328 -0.081 0.000 0.953 218 H CA 0.659 56.673 56.048 -0.056 0.000 1.197 218 H CB 1.442 31.161 29.762 -0.071 0.000 1.438 218 H HN 0.691 nan 8.280 nan 0.000 0.531 219 G N 0.497 109.267 108.800 -0.051 0.000 2.563 219 G HA2 0.453 4.412 3.960 -0.000 0.000 0.302 219 G HA3 0.453 4.412 3.960 -0.000 0.000 0.302 219 G C -1.339 173.606 174.900 0.074 0.000 1.301 219 G CA -0.334 44.759 45.100 -0.011 0.000 0.965 219 G HN -0.023 nan 8.290 nan 0.000 0.480 220 V N 1.077 121.089 119.914 0.163 0.000 2.384 220 V HA 0.378 4.497 4.120 -0.000 0.000 0.287 220 V C 0.393 176.597 176.094 0.182 0.000 1.020 220 V CA -0.638 61.728 62.300 0.111 0.000 0.850 220 V CB 1.546 33.368 31.823 -0.002 0.000 0.987 220 V HN 0.812 nan 8.190 nan 0.000 0.436 221 T N 3.487 118.141 114.554 0.167 0.000 2.853 221 T HA 0.106 4.456 4.350 -0.000 0.000 0.298 221 T C 0.993 175.632 174.700 -0.101 0.000 0.978 221 T CA 0.607 62.650 62.100 -0.096 0.000 1.152 221 T CB 1.164 70.000 68.868 -0.054 0.000 0.914 221 T HN 0.817 nan 8.240 nan 0.000 0.539 222 S N 2.288 117.853 115.700 -0.224 0.000 2.891 222 S HA 0.437 4.907 4.470 -0.000 0.000 0.247 222 S C -0.192 174.483 174.600 0.124 0.000 1.063 222 S CA -0.367 57.856 58.200 0.039 0.000 0.857 222 S CB 0.192 63.428 63.200 0.060 0.000 0.800 222 S HN 0.678 nan 8.310 nan 0.000 0.540 223 F N 0.960 120.771 119.950 -0.232 0.000 2.693 223 F HA 0.778 5.304 4.527 -0.000 0.000 0.309 223 F C -0.855 174.842 175.800 -0.172 0.000 1.129 223 F CA -1.282 56.601 58.000 -0.195 0.000 0.948 223 F CB 1.173 40.046 39.000 -0.213 0.000 1.315 223 F HN 0.053 nan 8.300 nan 0.000 0.447 224 V N -1.322 118.707 119.914 0.192 0.000 3.181 224 V HA 0.782 4.902 4.120 -0.000 0.000 0.314 224 V C -0.010 176.373 176.094 0.482 0.000 1.173 224 V CA -0.728 61.727 62.300 0.258 0.000 1.052 224 V CB 0.995 32.906 31.823 0.145 0.000 1.123 224 V HN 1.171 nan 8.190 nan 0.000 0.454 225 S N -0.309 115.686 115.700 0.493 0.000 2.572 225 S HA 0.249 4.718 4.470 -0.000 0.000 0.279 225 S C 1.149 175.874 174.600 0.209 0.000 1.341 225 S CA -0.047 58.390 58.200 0.396 0.000 1.043 225 S CB 0.469 63.730 63.200 0.101 0.000 0.887 225 S HN 0.753 nan 8.310 nan 0.000 0.516 226 R N 2.923 123.525 120.500 0.169 0.000 2.193 226 R HA -0.015 4.325 4.340 -0.000 0.000 0.229 226 R C 1.651 177.984 176.300 0.055 0.000 1.110 226 R CA 1.148 57.303 56.100 0.091 0.000 0.988 226 R CB -0.414 29.924 30.300 0.062 0.000 0.871 226 R HN 0.642 nan 8.270 nan 0.000 0.458 227 L N -0.497 120.749 121.223 0.038 0.000 2.395 227 L HA 0.123 4.463 4.340 -0.000 0.000 0.218 227 L C 1.018 177.899 176.870 0.017 0.000 1.130 227 L CA 0.330 55.176 54.840 0.010 0.000 0.826 227 L CB -0.074 41.970 42.059 -0.025 0.000 0.941 227 L HN 0.286 nan 8.230 nan 0.000 0.451 228 G N -2.889 105.933 108.800 0.037 0.000 2.347 228 G HA2 0.065 4.025 3.960 -0.000 0.000 0.303 228 G HA3 0.065 4.025 3.960 -0.000 0.000 0.303 228 G C -0.271 174.664 174.900 0.058 0.000 1.481 228 G CA -0.448 44.675 45.100 0.039 0.000 0.914 228 G HN -0.190 nan 8.290 nan 0.000 0.638 229 c N -0.274 118.360 118.600 0.057 0.000 2.489 229 c HA 0.105 4.674 4.570 -0.000 0.000 0.279 229 c C 1.563 175.686 174.090 0.056 0.000 1.266 229 c CA 1.143 57.511 56.329 0.066 0.000 1.707 229 c CB -1.245 41.301 42.510 0.061 0.000 2.059 229 c HN 0.789 nan 8.230 nan 0.000 0.481 230 N N 0.544 119.268 118.700 0.039 0.000 2.645 230 N HA 0.433 5.173 4.740 -0.000 0.000 0.233 230 N C -1.217 174.296 175.510 0.006 0.000 1.058 230 N CA -0.146 52.921 53.050 0.028 0.000 0.942 230 N CB 0.533 39.036 38.487 0.027 0.000 1.210 230 N HN 0.146 nan 8.380 nan 0.000 0.512 231 V N 1.675 121.585 119.914 -0.007 0.000 2.540 231 V HA 0.301 4.421 4.120 -0.000 0.000 0.302 231 V C 0.344 176.388 176.094 -0.082 0.000 1.035 231 V CA -0.803 61.467 62.300 -0.051 0.000 0.873 231 V CB 1.840 33.619 31.823 -0.073 0.000 0.992 231 V HN 0.647 nan 8.190 nan 0.000 0.428 232 T N 5.524 120.021 114.554 -0.095 0.000 2.908 232 T HA 0.177 4.527 4.350 -0.000 0.000 0.301 232 T C 0.974 175.538 174.700 -0.227 0.000 1.019 232 T CA 0.211 62.236 62.100 -0.123 0.000 1.152 232 T CB -0.053 68.750 68.868 -0.109 0.000 0.966 232 T HN 0.762 nan 8.240 nan 0.000 0.540 233 R N 0.223 120.557 120.500 -0.277 0.000 3.989 233 R HA -0.133 4.207 4.340 -0.000 0.000 0.377 233 R C -0.369 175.651 176.300 -0.467 0.000 1.158 233 R CA 0.809 56.565 56.100 -0.574 0.000 1.035 233 R CB -0.787 29.023 30.300 -0.816 0.000 1.557 233 R HN 0.419 nan 8.270 nan 0.000 0.551 234 K N 0.635 120.868 120.400 -0.278 0.000 2.762 234 K HA 0.251 4.571 4.320 -0.000 0.000 0.180 234 K C -2.357 174.330 176.600 0.145 0.000 1.067 234 K CA -1.656 54.430 56.287 -0.334 0.000 0.973 234 K CB 1.457 33.667 32.500 -0.482 0.000 1.290 234 K HN 0.065 nan 8.250 nan 0.000 0.604 235 P HA -0.053 nan 4.420 nan 0.000 0.269 235 P C -0.162 177.319 177.300 0.303 0.000 1.211 235 P CA 0.097 63.379 63.100 0.303 0.000 0.781 235 P CB 0.416 32.295 31.700 0.299 0.000 0.877 236 T N 0.999 115.629 114.554 0.126 0.000 2.930 236 T HA 0.201 4.551 4.350 -0.000 0.000 0.306 236 T C 0.314 174.798 174.700 -0.361 0.000 1.045 236 T CA -0.084 61.941 62.100 -0.124 0.000 1.134 236 T CB 0.110 68.893 68.868 -0.143 0.000 0.961 236 T HN 0.124 nan 8.240 nan 0.000 0.545 237 V N 3.960 123.391 119.914 -0.805 0.000 2.513 237 V HA 0.596 4.715 4.120 -0.000 0.000 0.299 237 V C -0.681 174.839 176.094 -0.957 0.000 1.035 237 V CA -0.786 60.978 62.300 -0.894 0.000 0.889 237 V CB 1.158 31.976 31.823 -1.676 0.000 0.988 237 V HN 0.725 nan 8.190 nan 0.000 0.440 238 F N 0.585 120.356 119.950 -0.298 0.000 2.546 238 F HA 0.501 5.028 4.527 -0.000 0.000 0.320 238 F C 0.765 176.496 175.800 -0.115 0.000 1.076 238 F CA -0.757 57.143 58.000 -0.167 0.000 0.928 238 F CB 1.774 40.711 39.000 -0.105 0.000 1.189 238 F HN 0.324 nan 8.300 nan 0.000 0.465 239 T N 2.058 116.662 114.554 0.084 0.000 2.888 239 T HA 0.100 4.450 4.350 -0.000 0.000 0.301 239 T C 0.298 175.071 174.700 0.121 0.000 1.001 239 T CA -0.281 61.854 62.100 0.059 0.000 1.147 239 T CB 0.139 68.971 68.868 -0.060 0.000 0.931 239 T HN 0.438 nan 8.240 nan 0.000 0.541 240 R N 3.574 124.162 120.500 0.148 0.000 2.291 240 R HA 0.184 4.524 4.340 -0.000 0.000 0.333 240 R C 1.059 177.476 176.300 0.195 0.000 1.082 240 R CA -0.272 55.906 56.100 0.130 0.000 0.948 240 R CB -0.086 30.254 30.300 0.067 0.000 1.009 240 R HN 0.530 nan 8.270 nan 0.000 0.460 241 V N 2.843 122.831 119.914 0.124 0.000 2.392 241 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 241 V C 2.108 178.273 176.094 0.119 0.000 1.059 241 V CA 2.312 64.696 62.300 0.139 0.000 1.051 241 V CB -0.350 31.487 31.823 0.023 0.000 0.658 241 V HN 0.913 nan 8.190 nan 0.000 0.455 242 S N 0.652 116.359 115.700 0.011 0.000 2.555 242 S HA 0.044 4.514 4.470 -0.000 0.000 0.230 242 S C 1.784 176.360 174.600 -0.040 0.000 0.978 242 S CA 0.885 59.069 58.200 -0.027 0.000 0.934 242 S CB -0.247 62.917 63.200 -0.060 0.000 0.766 242 S HN 0.565 nan 8.310 nan 0.000 0.533 243 A N -0.116 122.658 122.820 -0.077 0.000 2.208 243 A HA 0.335 4.654 4.320 -0.000 0.000 0.209 243 A C 0.882 178.181 177.584 -0.475 0.000 1.161 243 A CA 0.203 52.057 52.037 -0.306 0.000 0.782 243 A CB -0.450 18.259 19.000 -0.486 0.000 0.816 243 A HN 0.644 nan 8.150 nan 0.000 0.477 244 Y N -1.237 119.099 120.300 0.060 0.000 2.682 244 Y HA 0.274 4.824 4.550 -0.000 0.000 0.251 244 Y C 1.426 177.437 175.900 0.185 0.000 1.172 244 Y CA -0.842 57.355 58.100 0.161 0.000 1.186 244 Y CB 0.385 38.963 38.460 0.196 0.000 1.216 244 Y HN 0.135 nan 8.280 nan 0.000 0.540 245 I N -0.734 119.934 120.570 0.164 0.000 2.315 245 I HA -0.232 3.937 4.170 -0.000 0.000 0.248 245 I C 2.037 178.205 176.117 0.084 0.000 1.117 245 I CA 1.234 62.596 61.300 0.103 0.000 1.404 245 I CB -1.069 36.952 38.000 0.034 0.000 1.071 245 I HN 0.140 nan 8.210 nan 0.000 0.419 246 S N -0.002 115.753 115.700 0.093 0.000 2.368 246 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 246 S C 1.703 176.359 174.600 0.093 0.000 1.030 246 S CA 1.377 59.619 58.200 0.070 0.000 0.999 246 S CB -0.511 62.731 63.200 0.070 0.000 0.844 246 S HN 0.612 nan 8.310 nan 0.000 0.459 247 W N 2.327 123.651 121.300 0.040 0.000 2.355 247 W HA -0.077 4.583 4.660 -0.000 0.000 0.309 247 W C 1.695 178.199 176.519 -0.025 0.000 1.206 247 W CA 1.044 58.409 57.345 0.033 0.000 1.284 247 W CB -0.544 29.022 29.460 0.176 0.000 1.145 247 W HN 0.190 nan 8.180 nan 0.000 0.502 248 I N 0.919 121.479 120.570 -0.016 0.000 2.163 248 I HA -0.404 3.765 4.170 -0.000 0.000 0.243 248 I C 1.956 177.829 176.117 -0.407 0.000 1.085 248 I CA 2.239 63.354 61.300 -0.309 0.000 1.347 248 I CB -0.884 37.081 38.000 -0.059 0.000 1.044 248 I HN 0.092 nan 8.210 nan 0.000 0.408 249 N N 0.545 119.105 118.700 -0.234 0.000 2.244 249 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 249 N C 1.463 176.813 175.510 -0.266 0.000 1.016 249 N CA 1.117 54.028 53.050 -0.232 0.000 0.866 249 N CB -0.198 38.212 38.487 -0.128 0.000 0.980 249 N HN 0.409 nan 8.380 nan 0.000 0.430 250 N N -0.153 118.385 118.700 -0.270 0.000 2.244 250 N HA -0.076 4.663 4.740 -0.000 0.000 0.183 250 N C 1.369 176.662 175.510 -0.362 0.000 1.016 250 N CA 0.570 53.464 53.050 -0.260 0.000 0.866 250 N CB 0.198 38.564 38.487 -0.202 0.000 0.980 250 N HN 0.008 nan 8.380 nan 0.000 0.430 251 V N 1.217 120.777 119.914 -0.589 0.000 2.379 251 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 251 V C 2.010 177.731 176.094 -0.621 0.000 1.044 251 V CA 1.225 63.147 62.300 -0.631 0.000 1.036 251 V CB -0.318 30.938 31.823 -0.946 0.000 0.664 251 V HN 0.281 nan 8.190 nan 0.000 0.453 252 I N 0.799 120.919 120.570 -0.749 0.000 2.315 252 I HA -0.153 4.016 4.170 -0.000 0.000 0.248 252 I C 2.494 178.430 176.117 -0.300 0.000 1.117 252 I CA 1.306 62.142 61.300 -0.773 0.000 1.404 252 I CB -0.463 37.050 38.000 -0.811 0.000 1.071 252 I HN 0.267 nan 8.210 nan 0.000 0.419 253 A N 0.149 122.822 122.820 -0.246 0.000 2.248 253 A HA -0.104 4.215 4.320 -0.000 0.000 0.210 253 A C 1.803 179.340 177.584 -0.078 0.000 1.174 253 A CA 1.641 53.602 52.037 -0.127 0.000 0.750 253 A CB -0.458 18.470 19.000 -0.119 0.000 0.780 253 A HN 0.522 nan 8.150 nan 0.000 0.478 254 S N -2.118 113.531 115.700 -0.086 0.000 3.009 254 S HA 0.291 4.761 4.470 -0.000 0.000 0.254 254 S C -0.063 174.552 174.600 0.024 0.000 1.004 254 S CA -0.726 57.454 58.200 -0.032 0.000 1.119 254 S CB -0.206 62.961 63.200 -0.055 0.000 1.075 254 S HN 0.446 nan 8.310 nan 0.000 0.618 255 N N 0.000 118.759 118.700 0.098 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.187 53.050 0.228 0.000 0.885 255 N CB 0.000 38.722 38.487 0.392 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667