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 1e92_1_C DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPXX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRNXXXX XXXXXXDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVXXXXX XXXXGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.915 176.094 -0.298 0.000 1.182 6 V CA 0.000 62.150 62.300 -0.250 0.000 1.235 6 V CB 0.000 31.683 31.823 -0.234 0.000 1.184 7 P HA 0.511 nan 4.420 nan 0.000 0.274 7 P C -0.968 176.184 177.300 -0.247 0.000 1.237 7 P CA -0.168 62.717 63.100 -0.358 0.000 0.793 7 P CB 1.861 33.208 31.700 -0.588 0.000 0.977 8 V N 0.828 120.703 119.914 -0.065 0.000 2.555 8 V HA 0.656 4.775 4.120 -0.000 0.000 0.302 8 V C 0.094 176.295 176.094 0.180 0.000 1.038 8 V CA -0.710 61.566 62.300 -0.040 0.000 0.887 8 V CB 1.536 33.307 31.823 -0.088 0.000 0.991 8 V HN 0.866 nan 8.190 nan 0.000 0.434 9 A N 4.396 127.295 122.820 0.132 0.000 2.355 9 A HA 0.862 5.181 4.320 -0.000 0.000 0.317 9 A C -1.257 176.396 177.584 0.115 0.000 1.094 9 A CA -0.543 51.538 52.037 0.074 0.000 0.764 9 A CB 1.423 20.329 19.000 -0.156 0.000 1.230 9 A HN 0.858 nan 8.150 nan 0.000 0.448 10 L N 3.494 124.803 121.223 0.144 0.000 2.287 10 L HA 0.696 5.036 4.340 -0.000 0.000 0.287 10 L C -1.127 175.806 176.870 0.104 0.000 1.022 10 L CA -0.212 54.724 54.840 0.160 0.000 0.814 10 L CB 1.407 43.582 42.059 0.194 0.000 1.217 10 L HN 0.360 nan 8.230 nan 0.000 0.420 11 V N 4.143 124.126 119.914 0.114 0.000 2.378 11 V HA 0.453 4.572 4.120 -0.000 0.000 0.288 11 V C 0.362 176.546 176.094 0.150 0.000 1.016 11 V CA -0.361 61.995 62.300 0.093 0.000 0.840 11 V CB 1.556 33.424 31.823 0.075 0.000 0.994 11 V HN 0.894 nan 8.190 nan 0.000 0.431 12 T N 0.984 115.610 114.554 0.119 0.000 2.910 12 T HA 0.522 4.872 4.350 -0.000 0.000 0.293 12 T C 1.013 175.888 174.700 0.293 0.000 1.015 12 T CA 0.368 62.587 62.100 0.199 0.000 1.094 12 T CB 1.314 70.146 68.868 -0.060 0.000 0.968 12 T HN 1.905 nan 8.240 nan 0.000 0.521 13 G N 1.340 110.454 108.800 0.523 0.000 2.338 13 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.296 13 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.296 13 G C 0.744 175.751 174.900 0.177 0.000 1.040 13 G CA 0.004 45.275 45.100 0.284 0.000 1.004 13 G HN 1.531 nan 8.290 nan 0.000 0.509 14 A N -0.774 122.149 122.820 0.172 0.000 2.208 14 A HA 0.626 4.946 4.320 -0.000 0.000 0.209 14 A C 2.530 180.161 177.584 0.078 0.000 1.161 14 A CA 1.442 53.549 52.037 0.116 0.000 0.782 14 A CB -0.216 18.859 19.000 0.125 0.000 0.816 14 A HN 1.811 nan 8.150 nan 0.000 0.477 15 A N 0.430 123.295 122.820 0.076 0.000 1.972 15 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 15 A C 1.265 178.859 177.584 0.017 0.000 1.169 15 A CA 1.574 53.628 52.037 0.028 0.000 0.635 15 A CB -0.155 18.851 19.000 0.009 0.000 0.810 15 A HN 0.677 nan 8.150 nan 0.000 0.446 16 K N -3.983 116.436 120.400 0.033 0.000 2.373 16 K HA 0.619 4.939 4.320 -0.000 0.000 0.274 16 K C 0.129 176.745 176.600 0.026 0.000 1.024 16 K CA -0.825 55.475 56.287 0.021 0.000 0.867 16 K CB 1.130 33.640 32.500 0.017 0.000 1.524 16 K HN 0.038 nan 8.250 nan 0.000 0.406 17 R N -0.647 119.863 120.500 0.017 0.000 3.682 17 R HA -0.291 4.049 4.340 -0.000 0.000 0.519 17 R C 1.694 178.001 176.300 0.012 0.000 0.241 17 R CA 1.933 58.040 56.100 0.012 0.000 1.619 17 R CB -1.915 28.394 30.300 0.016 0.000 0.923 17 R HN 0.611 nan 8.270 nan 0.000 0.598 18 L N -0.164 121.066 121.223 0.012 0.000 2.056 18 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 18 L C 2.591 179.473 176.870 0.020 0.000 1.078 18 L CA 1.739 56.585 54.840 0.011 0.000 0.749 18 L CB -0.839 41.223 42.059 0.004 0.000 0.901 18 L HN 0.844 nan 8.230 nan 0.000 0.433 19 G N 0.249 109.069 108.800 0.034 0.000 2.440 19 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 19 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 19 G C 1.745 176.669 174.900 0.040 0.000 1.154 19 G CA 0.919 46.047 45.100 0.046 0.000 0.767 19 G HN 0.317 nan 8.290 nan 0.000 0.552 20 R N 0.231 120.751 120.500 0.034 0.000 2.073 20 R HA -0.059 4.280 4.340 -0.000 0.000 0.234 20 R C 2.621 178.931 176.300 0.016 0.000 1.134 20 R CA 1.934 58.048 56.100 0.023 0.000 0.952 20 R CB -0.662 29.646 30.300 0.013 0.000 0.850 20 R HN 0.293 nan 8.270 nan 0.000 0.433 21 S N 0.012 115.720 115.700 0.014 0.000 2.382 21 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 21 S C 1.892 176.501 174.600 0.014 0.000 1.027 21 S CA 1.331 59.538 58.200 0.012 0.000 0.991 21 S CB -0.202 63.002 63.200 0.008 0.000 0.823 21 S HN 0.402 nan 8.310 nan 0.000 0.469 22 I N 1.325 121.902 120.570 0.012 0.000 2.202 22 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 22 I C 2.774 178.892 176.117 0.002 0.000 1.091 22 I CA 1.060 62.362 61.300 0.002 0.000 1.368 22 I CB -0.538 37.461 38.000 -0.002 0.000 1.058 22 I HN 0.346 nan 8.210 nan 0.000 0.410 23 A N 0.575 123.406 122.820 0.018 0.000 1.908 23 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 23 A C 2.196 179.813 177.584 0.056 0.000 1.181 23 A CA 1.840 53.898 52.037 0.035 0.000 0.627 23 A CB -0.613 18.415 19.000 0.047 0.000 0.818 23 A HN 0.456 nan 8.150 nan 0.000 0.445 24 E N -0.804 119.419 120.200 0.038 0.000 2.072 24 E HA -0.095 4.254 4.350 -0.000 0.000 0.191 24 E C 2.160 178.811 176.600 0.084 0.000 0.985 24 E CA 0.772 57.201 56.400 0.049 0.000 0.801 24 E CB -0.372 29.339 29.700 0.018 0.000 0.750 24 E HN 0.610 nan 8.360 nan 0.000 0.452 25 G N 1.103 109.935 108.800 0.053 0.000 2.418 25 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 25 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 25 G C 1.574 176.511 174.900 0.061 0.000 1.158 25 G CA 0.424 45.556 45.100 0.053 0.000 0.771 25 G HN 0.068 nan 8.290 nan 0.000 0.545 26 L N -0.610 120.626 121.223 0.021 0.000 2.056 26 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 26 L C 2.667 179.632 176.870 0.159 0.000 1.078 26 L CA 1.157 55.980 54.840 -0.028 0.000 0.749 26 L CB -0.537 41.359 42.059 -0.271 0.000 0.901 26 L HN 0.276 nan 8.230 nan 0.000 0.433 27 H N 0.537 119.642 119.070 0.059 0.000 2.352 27 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 27 H C 2.079 177.447 175.328 0.066 0.000 1.097 27 H CA 1.666 57.756 56.048 0.070 0.000 1.311 27 H CB 0.332 30.119 29.762 0.041 0.000 1.377 27 H HN 0.334 nan 8.280 nan 0.000 0.504 28 A N 0.993 123.923 122.820 0.182 0.000 2.019 28 A HA -0.114 4.205 4.320 -0.000 0.000 0.219 28 A C 2.107 179.724 177.584 0.054 0.000 1.164 28 A CA 1.339 53.443 52.037 0.113 0.000 0.644 28 A CB -0.125 18.936 19.000 0.102 0.000 0.805 28 A HN 0.398 nan 8.150 nan 0.000 0.449 29 E N -1.438 118.815 120.200 0.087 0.000 2.481 29 E HA 0.165 4.514 4.350 -0.000 0.000 0.195 29 E C 1.283 177.878 176.600 -0.008 0.000 1.047 29 E CA 0.765 57.214 56.400 0.082 0.000 0.867 29 E CB 0.052 29.868 29.700 0.194 0.000 0.858 29 E HN 0.790 nan 8.360 nan 0.000 0.513 30 G N 0.338 109.096 108.800 -0.070 0.000 2.192 30 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.193 30 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.193 30 G C -0.119 174.619 174.900 -0.270 0.000 0.999 30 G CA -0.412 44.565 45.100 -0.204 0.000 0.659 30 G HN 0.165 nan 8.290 nan 0.000 0.503 31 Y N 1.426 121.591 120.300 -0.224 0.000 2.336 31 Y HA 0.549 5.099 4.550 -0.000 0.000 0.331 31 Y C 0.998 176.712 175.900 -0.311 0.000 1.211 31 Y CA 0.379 58.339 58.100 -0.233 0.000 1.346 31 Y CB 1.016 39.391 38.460 -0.142 0.000 1.271 31 Y HN 0.423 nan 8.280 nan 0.000 0.538 32 A N 2.467 125.124 122.820 -0.273 0.000 2.309 32 A HA 0.671 4.991 4.320 -0.000 0.000 0.298 32 A C -1.030 176.339 177.584 -0.358 0.000 1.165 32 A CA -0.557 51.163 52.037 -0.529 0.000 0.821 32 A CB 0.347 18.549 19.000 -1.331 0.000 1.102 32 A HN 0.518 nan 8.150 nan 0.000 0.500 33 V N 1.614 121.481 119.914 -0.078 0.000 2.540 33 V HA 0.339 4.459 4.120 -0.000 0.000 0.302 33 V C -0.243 176.050 176.094 0.332 0.000 1.035 33 V CA -0.729 61.641 62.300 0.117 0.000 0.873 33 V CB 1.459 33.374 31.823 0.154 0.000 0.992 33 V HN 1.031 nan 8.190 nan 0.000 0.428 34 C N 7.250 126.757 119.300 0.346 0.000 2.246 34 C HA 0.608 5.068 4.460 -0.000 0.000 0.329 34 C C 0.050 175.178 174.990 0.231 0.000 1.221 34 C CA -0.634 58.590 59.018 0.344 0.000 1.697 34 C CB -1.330 26.613 27.740 0.338 0.000 2.312 34 C HN 0.797 nan 8.230 nan 0.000 0.509 35 L N 8.049 129.395 121.223 0.205 0.000 2.268 35 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 35 L C 0.813 177.819 176.870 0.227 0.000 1.064 35 L CA -0.080 54.874 54.840 0.190 0.000 0.824 35 L CB 0.002 42.150 42.059 0.149 0.000 1.202 35 L HN 0.722 nan 8.230 nan 0.000 0.433 36 H N 4.829 123.988 119.070 0.149 0.000 2.525 36 H HA 0.367 4.923 4.556 -0.000 0.000 0.339 36 H C -1.404 174.039 175.328 0.192 0.000 1.109 36 H CA -0.300 55.814 56.048 0.111 0.000 1.352 36 H CB 1.380 31.176 29.762 0.056 0.000 1.461 36 H HN 0.585 nan 8.280 nan 0.000 0.533 37 Y N 1.773 121.512 120.300 -0.935 0.000 2.625 37 Y HA 0.268 4.818 4.550 -0.000 0.000 0.338 37 Y C 0.070 175.676 175.900 -0.490 0.000 1.123 37 Y CA -0.939 56.806 58.100 -0.591 0.000 1.046 37 Y CB 1.124 39.463 38.460 -0.203 0.000 1.299 37 Y HN 0.725 nan 8.280 nan 0.000 0.464 38 H N 0.673 119.662 119.070 -0.135 0.000 2.311 38 H HA 0.428 4.984 4.556 -0.000 0.000 0.289 38 H C 0.894 176.308 175.328 0.144 0.000 1.022 38 H CA 0.075 56.099 56.048 -0.039 0.000 1.416 38 H CB 0.707 30.518 29.762 0.082 0.000 1.480 38 H HN 0.751 nan 8.280 nan 0.000 0.609 39 R N 0.236 120.733 120.500 -0.004 0.000 2.282 39 R HA 0.195 4.535 4.340 -0.000 0.000 0.195 39 R C 0.601 176.926 176.300 0.042 0.000 0.909 39 R CA 0.173 56.231 56.100 -0.071 0.000 1.039 39 R CB 0.684 30.876 30.300 -0.179 0.000 1.015 39 R HN 0.031 nan 8.270 nan 0.000 0.513 40 S N 1.624 117.374 115.700 0.083 0.000 3.324 40 S HA 0.173 4.643 4.470 -0.000 0.000 0.229 40 S C 1.146 175.570 174.600 -0.293 0.000 1.417 40 S CA -0.162 58.010 58.200 -0.046 0.000 1.211 40 S CB 0.649 63.844 63.200 -0.008 0.000 1.157 40 S HN 0.324 nan 8.310 nan 0.000 0.491 41 A N 2.187 124.772 122.820 -0.392 0.000 1.883 41 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 41 A C 2.368 179.666 177.584 -0.475 0.000 1.186 41 A CA 1.808 53.380 52.037 -0.775 0.000 0.624 41 A CB -1.041 17.774 19.000 -0.308 0.000 0.822 41 A HN 0.679 nan 8.150 nan 0.000 0.444 42 A N -0.486 122.185 122.820 -0.249 0.000 1.902 42 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 42 A C 1.894 179.384 177.584 -0.156 0.000 1.181 42 A CA 1.962 53.899 52.037 -0.166 0.000 0.623 42 A CB -0.485 18.455 19.000 -0.101 0.000 0.818 42 A HN 0.555 nan 8.150 nan 0.000 0.443 43 E N -0.046 120.062 120.200 -0.152 0.000 2.107 43 E HA 0.072 4.421 4.350 -0.000 0.000 0.191 43 E C 2.218 178.741 176.600 -0.128 0.000 0.982 43 E CA 1.087 57.422 56.400 -0.109 0.000 0.809 43 E CB -0.372 29.285 29.700 -0.071 0.000 0.756 43 E HN 0.578 nan 8.360 nan 0.000 0.459 44 A N 1.449 124.140 122.820 -0.215 0.000 1.877 44 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 44 A C 1.853 179.344 177.584 -0.154 0.000 1.186 44 A CA 1.576 53.496 52.037 -0.195 0.000 0.620 44 A CB -0.512 18.265 19.000 -0.371 0.000 0.822 44 A HN 0.146 nan 8.150 nan 0.000 0.443 45 N N 0.462 119.037 118.700 -0.208 0.000 2.223 45 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 45 N C 1.838 177.300 175.510 -0.079 0.000 1.016 45 N CA 1.441 54.417 53.050 -0.124 0.000 0.863 45 N CB -0.506 37.903 38.487 -0.131 0.000 0.983 45 N HN 0.490 nan 8.380 nan 0.000 0.429 46 A N 1.048 123.819 122.820 -0.083 0.000 1.930 46 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 46 A C 2.217 179.771 177.584 -0.050 0.000 1.175 46 A CA 0.802 52.804 52.037 -0.058 0.000 0.627 46 A CB -0.587 18.380 19.000 -0.056 0.000 0.815 46 A HN 0.218 nan 8.150 nan 0.000 0.443 47 L N -0.157 121.034 121.223 -0.053 0.000 2.046 47 L HA -0.084 4.255 4.340 -0.000 0.000 0.208 47 L C 2.545 179.387 176.870 -0.047 0.000 1.077 47 L CA 2.616 57.428 54.840 -0.047 0.000 0.747 47 L CB -0.899 41.139 42.059 -0.035 0.000 0.896 47 L HN 0.334 nan 8.230 nan 0.000 0.432 48 S N -0.734 114.949 115.700 -0.029 0.000 2.370 48 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 48 S C 2.169 176.763 174.600 -0.010 0.000 1.033 48 S CA 1.295 59.492 58.200 -0.005 0.000 1.011 48 S CB -0.504 62.703 63.200 0.013 0.000 0.852 48 S HN 0.672 nan 8.310 nan 0.000 0.457 49 A N 0.484 123.293 122.820 -0.019 0.000 1.908 49 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 49 A C 2.390 179.963 177.584 -0.018 0.000 1.181 49 A CA 2.327 54.357 52.037 -0.011 0.000 0.627 49 A CB -1.604 17.385 19.000 -0.017 0.000 0.818 49 A HN 0.590 nan 8.150 nan 0.000 0.445 50 T N 0.556 115.087 114.554 -0.038 0.000 2.708 50 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 50 T C 1.816 176.466 174.700 -0.083 0.000 1.037 50 T CA 1.572 63.641 62.100 -0.051 0.000 1.146 50 T CB -0.395 68.437 68.868 -0.060 0.000 0.865 50 T HN 0.385 nan 8.240 nan 0.000 0.435 51 L N 0.985 122.118 121.223 -0.149 0.000 2.056 51 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 51 L C 2.581 179.424 176.870 -0.044 0.000 1.078 51 L CA 0.918 55.571 54.840 -0.312 0.000 0.749 51 L CB -0.617 41.132 42.059 -0.516 0.000 0.901 51 L HN 0.203 nan 8.230 nan 0.000 0.433 52 N N 0.447 119.165 118.700 0.030 0.000 2.309 52 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 52 N C 1.831 177.388 175.510 0.078 0.000 1.018 52 N CA 1.399 54.508 53.050 0.099 0.000 0.876 52 N CB -0.049 38.493 38.487 0.091 0.000 0.972 52 N HN 0.311 nan 8.380 nan 0.000 0.434 53 A N 0.949 123.794 122.820 0.042 0.000 1.968 53 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 53 A C 2.279 179.894 177.584 0.051 0.000 1.169 53 A CA 0.833 52.893 52.037 0.038 0.000 0.638 53 A CB -0.203 18.808 19.000 0.018 0.000 0.812 53 A HN 0.171 nan 8.150 nan 0.000 0.446 54 R N -1.644 118.893 120.500 0.063 0.000 2.093 54 R HA 0.111 4.451 4.340 -0.000 0.000 0.224 54 R C 0.734 177.109 176.300 0.124 0.000 1.101 54 R CA 0.941 57.097 56.100 0.094 0.000 0.979 54 R CB 0.090 30.468 30.300 0.131 0.000 0.877 54 R HN 0.341 nan 8.270 nan 0.000 0.441 55 R N 0.342 120.940 120.500 0.163 0.000 2.605 55 R HA 0.249 4.589 4.340 -0.000 0.000 0.291 55 R C -2.833 173.559 176.300 0.153 0.000 1.226 55 R CA -1.962 54.222 56.100 0.140 0.000 0.981 55 R CB 1.722 32.098 30.300 0.127 0.000 1.215 55 R HN -0.155 nan 8.270 nan 0.000 0.428 56 P HA -0.054 nan 4.420 nan 0.000 0.263 56 P C -0.604 176.806 177.300 0.183 0.000 1.175 56 P CA 0.503 63.680 63.100 0.129 0.000 0.761 56 P CB 0.424 32.181 31.700 0.095 0.000 0.794 57 N N 1.540 120.378 118.700 0.230 0.000 2.725 57 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 57 N C 0.062 175.880 175.510 0.513 0.000 1.031 57 N CA 1.176 54.452 53.050 0.375 0.000 0.720 57 N CB -1.410 37.295 38.487 0.363 0.000 0.930 57 N HN 0.344 nan 8.380 nan 0.000 0.543 58 S N -2.140 113.802 115.700 0.404 0.000 2.629 58 S HA 0.691 5.161 4.470 -0.000 0.000 0.236 58 S C 0.290 175.135 174.600 0.409 0.000 1.010 58 S CA 0.229 58.619 58.200 0.317 0.000 0.981 58 S CB 0.842 64.210 63.200 0.280 0.000 0.919 58 S HN 0.828 nan 8.310 nan 0.000 0.514 59 A N 1.363 124.494 122.820 0.519 0.000 2.589 59 A HA 0.775 5.095 4.320 -0.000 0.000 0.296 59 A C -0.897 176.854 177.584 0.278 0.000 1.062 59 A CA -0.978 51.321 52.037 0.437 0.000 0.686 59 A CB 0.940 20.067 19.000 0.212 0.000 1.282 59 A HN 0.873 nan 8.150 nan 0.000 0.404 60 I N -1.404 119.284 120.570 0.195 0.000 3.174 60 I HA 0.953 5.123 4.170 -0.000 0.000 0.313 60 I C -0.367 175.781 176.117 0.052 0.000 1.155 60 I CA -0.791 60.475 61.300 -0.056 0.000 0.977 60 I CB 2.429 40.181 38.000 -0.414 0.000 1.248 60 I HN 0.745 nan 8.210 nan 0.000 0.453 61 T N 0.675 115.258 114.554 0.048 0.000 2.900 61 T HA 0.791 5.141 4.350 -0.000 0.000 0.295 61 T C -0.625 174.165 174.700 0.151 0.000 1.044 61 T CA -0.652 61.544 62.100 0.161 0.000 0.995 61 T CB 1.728 70.723 68.868 0.212 0.000 1.072 61 T HN 1.242 nan 8.240 nan 0.000 0.473 62 V N -0.181 119.810 119.914 0.130 0.000 2.808 62 V HA 0.717 4.837 4.120 -0.000 0.000 0.308 62 V C -0.921 174.976 176.094 -0.328 0.000 1.099 62 V CA -0.920 61.370 62.300 -0.016 0.000 0.920 62 V CB 1.872 33.714 31.823 0.031 0.000 1.014 62 V HN 1.080 nan 8.190 nan 0.000 0.425 63 Q N 2.384 121.907 119.800 -0.461 0.000 2.245 63 Q HA 0.878 5.217 4.340 -0.000 0.000 0.256 63 Q C -0.633 175.230 176.000 -0.227 0.000 0.942 63 Q CA -0.000 55.347 55.803 -0.759 0.000 0.896 63 Q CB 1.872 30.198 28.738 -0.686 0.000 1.272 63 Q HN 1.671 nan 8.270 nan 0.000 0.442 64 A N 3.141 125.904 122.820 -0.095 0.000 2.573 64 A HA 0.274 4.594 4.320 -0.000 0.000 0.299 64 A C -1.689 175.958 177.584 0.104 0.000 1.060 64 A CA -0.743 51.341 52.037 0.078 0.000 0.736 64 A CB 1.152 20.218 19.000 0.110 0.000 1.280 64 A HN 0.667 nan 8.150 nan 0.000 0.401 65 D N 2.175 122.542 120.400 -0.055 0.000 2.295 65 D HA 0.415 5.055 4.640 -0.000 0.000 0.248 65 D C 0.444 176.649 176.300 -0.158 0.000 1.154 65 D CA -0.132 53.640 54.000 -0.380 0.000 0.857 65 D CB 0.789 41.464 40.800 -0.209 0.000 1.117 65 D HN 0.407 nan 8.370 nan 0.000 0.468 66 L N 2.546 123.681 121.223 -0.147 0.000 2.629 66 L HA 0.107 4.447 4.340 -0.000 0.000 0.230 66 L C 1.180 178.059 176.870 0.014 0.000 1.151 66 L CA -0.228 54.588 54.840 -0.040 0.000 0.924 66 L CB -0.153 41.878 42.059 -0.047 0.000 1.137 66 L HN 0.263 nan 8.230 nan 0.000 0.457 67 S N 0.602 116.296 115.700 -0.010 0.000 2.585 67 S HA 0.005 4.474 4.470 -0.000 0.000 0.273 67 S C 0.631 175.284 174.600 0.089 0.000 1.339 67 S CA -0.429 57.804 58.200 0.056 0.000 1.028 67 S CB 0.607 63.841 63.200 0.057 0.000 0.906 67 S HN 0.327 nan 8.310 nan 0.000 0.528 68 N N 2.751 121.524 118.700 0.121 0.000 3.178 68 N HA 0.238 4.978 4.740 -0.000 0.000 0.300 68 N C -0.572 175.005 175.510 0.111 0.000 1.242 68 N CA -0.185 52.949 53.050 0.141 0.000 1.192 68 N CB -0.642 37.935 38.487 0.149 0.000 1.463 68 N HN 0.518 nan 8.380 nan 0.000 0.539 69 V N -1.853 118.116 119.914 0.092 0.000 3.181 69 V HA 0.924 5.044 4.120 -0.000 0.000 0.308 69 V C -0.206 175.923 176.094 0.059 0.000 1.214 69 V CA -1.438 60.906 62.300 0.073 0.000 1.053 69 V CB 1.137 33.001 31.823 0.068 0.000 1.069 69 V HN 0.211 nan 8.190 nan 0.000 0.441 70 A N 1.414 124.263 122.820 0.048 0.000 2.316 70 A HA 0.868 5.188 4.320 -0.000 0.000 0.284 70 A C 0.395 177.999 177.584 0.034 0.000 1.115 70 A CA 0.237 52.295 52.037 0.036 0.000 0.812 70 A CB 0.527 19.545 19.000 0.030 0.000 1.064 70 A HN 1.788 nan 8.150 nan 0.000 0.489 71 T N -1.045 113.525 114.554 0.027 0.000 2.930 71 T HA 0.759 5.108 4.350 -0.000 0.000 0.290 71 T C -0.024 174.689 174.700 0.022 0.000 1.052 71 T CA -0.122 61.995 62.100 0.029 0.000 1.017 71 T CB 1.546 70.431 68.868 0.029 0.000 1.137 71 T HN 1.479 nan 8.240 nan 0.000 0.511 72 A N 2.630 125.464 122.820 0.024 0.000 2.354 72 A HA 0.688 5.008 4.320 -0.000 0.000 0.269 72 A C -1.383 176.210 177.584 0.014 0.000 1.109 72 A CA -1.227 50.821 52.037 0.018 0.000 0.800 72 A CB -0.784 18.228 19.000 0.020 0.000 1.045 72 A HN 0.866 nan 8.150 nan 0.000 0.489 82 P HA 0.435 nan 4.420 nan 0.000 0.271 82 P C -0.752 176.551 177.300 0.006 0.000 1.216 82 P CA -0.221 62.885 63.100 0.010 0.000 0.776 82 P CB 0.684 32.393 31.700 0.014 0.000 0.881 83 V N 2.612 122.529 119.914 0.004 0.000 2.432 83 V HA 0.262 4.382 4.120 -0.000 0.000 0.275 83 V C 0.910 177.002 176.094 -0.003 0.000 1.043 83 V CA -0.432 61.865 62.300 -0.006 0.000 0.925 83 V CB 0.818 32.634 31.823 -0.012 0.000 0.985 83 V HN 0.742 nan 8.190 nan 0.000 0.466 84 T N 2.294 116.842 114.554 -0.010 0.000 2.849 84 T HA 0.320 4.670 4.350 -0.000 0.000 0.284 84 T C 0.997 175.684 174.700 -0.021 0.000 1.004 84 T CA -0.469 61.629 62.100 -0.004 0.000 1.021 84 T CB 1.113 69.979 68.868 -0.003 0.000 1.013 84 T HN 0.365 nan 8.240 nan 0.000 0.527 85 L N 0.832 122.062 121.223 0.013 0.000 2.083 85 L HA 0.082 4.421 4.340 -0.000 0.000 0.209 85 L C 2.064 178.905 176.870 -0.049 0.000 1.083 85 L CA 1.665 56.532 54.840 0.045 0.000 0.752 85 L CB -1.451 40.724 42.059 0.193 0.000 0.899 85 L HN 0.797 nan 8.230 nan 0.000 0.433 86 F N 0.195 119.852 119.950 -0.488 0.000 2.126 86 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 86 F C 2.260 177.869 175.800 -0.319 0.000 1.096 86 F CA 2.194 59.723 58.000 -0.785 0.000 1.255 86 F CB -0.986 37.327 39.000 -1.146 0.000 0.997 86 F HN 0.100 nan 8.300 nan 0.000 0.479 87 T N 1.067 115.389 114.554 -0.387 0.000 2.746 87 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 87 T C 2.074 176.601 174.700 -0.288 0.000 1.039 87 T CA 1.593 63.462 62.100 -0.386 0.000 1.142 87 T CB -0.253 68.513 68.868 -0.170 0.000 0.866 87 T HN 0.274 nan 8.240 nan 0.000 0.444 88 R N 0.185 120.581 120.500 -0.173 0.000 2.096 88 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 88 R C 2.726 178.957 176.300 -0.114 0.000 1.127 88 R CA 1.231 57.267 56.100 -0.107 0.000 0.968 88 R CB -0.797 29.473 30.300 -0.050 0.000 0.861 88 R HN 0.402 nan 8.270 nan 0.000 0.440 89 C N 0.174 119.392 119.300 -0.137 0.000 2.453 89 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 89 C C 2.976 177.874 174.990 -0.154 0.000 1.262 89 C CA 0.707 59.671 59.018 -0.090 0.000 1.718 89 C CB -0.937 26.826 27.740 0.038 0.000 2.031 89 C HN 0.577 nan 8.230 nan 0.000 0.480 90 A N 0.703 123.305 122.820 -0.363 0.000 1.940 90 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 90 A C 1.964 179.448 177.584 -0.167 0.000 1.176 90 A CA 1.863 53.693 52.037 -0.345 0.000 0.631 90 A CB -0.598 18.027 19.000 -0.626 0.000 0.814 90 A HN 0.747 nan 8.150 nan 0.000 0.446 91 E N -0.238 119.871 120.200 -0.152 0.000 2.204 91 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 91 E C 1.881 178.473 176.600 -0.014 0.000 0.989 91 E CA 0.790 57.147 56.400 -0.071 0.000 0.824 91 E CB -0.237 29.422 29.700 -0.069 0.000 0.756 91 E HN 0.644 nan 8.360 nan 0.000 0.477 92 L N 0.414 121.632 121.223 -0.009 0.000 2.027 92 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 92 L C 2.462 179.387 176.870 0.091 0.000 1.074 92 L CA 0.846 55.711 54.840 0.041 0.000 0.745 92 L CB -0.480 41.595 42.059 0.027 0.000 0.898 92 L HN 0.066 nan 8.230 nan 0.000 0.433 93 V N 0.251 120.225 119.914 0.100 0.000 2.358 93 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 93 V C 2.773 179.015 176.094 0.247 0.000 1.047 93 V CA 1.713 64.128 62.300 0.192 0.000 1.035 93 V CB -0.874 31.063 31.823 0.190 0.000 0.658 93 V HN 0.467 nan 8.190 nan 0.000 0.452 94 A N 0.075 122.982 122.820 0.145 0.000 1.972 94 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 94 A C 2.416 180.097 177.584 0.161 0.000 1.169 94 A CA 1.939 54.066 52.037 0.150 0.000 0.635 94 A CB -0.685 18.337 19.000 0.037 0.000 0.810 94 A HN 0.577 nan 8.150 nan 0.000 0.446 95 A N -1.003 121.883 122.820 0.110 0.000 1.940 95 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 95 A C 2.269 179.910 177.584 0.096 0.000 1.176 95 A CA 1.723 53.804 52.037 0.073 0.000 0.631 95 A CB -1.196 17.829 19.000 0.041 0.000 0.814 95 A HN 0.610 nan 8.150 nan 0.000 0.446 96 C N -2.430 116.966 119.300 0.160 0.000 2.457 96 C HA -0.032 4.427 4.460 -0.000 0.000 0.278 96 C C 2.468 177.530 174.990 0.121 0.000 1.309 96 C CA 0.791 59.926 59.018 0.195 0.000 1.735 96 C CB -1.599 26.239 27.740 0.163 0.000 1.992 96 C HN 0.709 nan 8.230 nan 0.000 0.493 97 Y N 1.180 121.563 120.300 0.137 0.000 2.220 97 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 97 Y C 2.819 178.767 175.900 0.080 0.000 1.129 97 Y CA 1.934 60.098 58.100 0.107 0.000 1.161 97 Y CB -0.946 37.546 38.460 0.054 0.000 0.997 97 Y HN 0.244 nan 8.280 nan 0.000 0.522 98 T N -1.581 113.088 114.554 0.191 0.000 2.708 98 T HA -0.257 4.093 4.350 -0.000 0.000 0.266 98 T C 1.547 176.263 174.700 0.026 0.000 1.037 98 T CA 2.079 64.234 62.100 0.092 0.000 1.146 98 T CB -0.442 68.463 68.868 0.061 0.000 0.865 98 T HN 0.453 nan 8.240 nan 0.000 0.435 99 H N -1.277 117.719 119.070 -0.123 0.000 2.415 99 H HA 0.041 4.597 4.556 -0.000 0.000 0.297 99 H C 1.323 176.474 175.328 -0.295 0.000 1.048 99 H CA 1.226 57.076 56.048 -0.330 0.000 1.365 99 H CB 0.171 29.519 29.762 -0.689 0.000 1.421 99 H HN 0.328 nan 8.280 nan 0.000 0.533 100 W N -0.883 120.466 121.300 0.080 0.000 2.725 100 W HA 0.387 5.047 4.660 -0.000 0.000 0.336 100 W C 1.032 177.533 176.519 -0.030 0.000 1.012 100 W CA 0.743 58.094 57.345 0.011 0.000 1.566 100 W CB 0.289 29.785 29.460 0.060 0.000 1.068 100 W HN 0.450 nan 8.180 nan 0.000 0.546 101 G N 2.405 111.308 108.800 0.171 0.000 2.148 101 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 101 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 101 G C 0.229 175.140 174.900 0.018 0.000 0.981 101 G CA 0.622 45.806 45.100 0.141 0.000 0.670 101 G HN 0.351 nan 8.290 nan 0.000 0.528 102 R N -2.621 117.704 120.500 -0.292 0.000 2.741 102 R HA 0.666 5.006 4.340 -0.000 0.000 0.276 102 R C -1.551 174.322 176.300 -0.713 0.000 1.028 102 R CA -0.453 55.295 56.100 -0.586 0.000 0.865 102 R CB 0.822 31.034 30.300 -0.148 0.000 1.268 102 R HN 0.798 nan 8.270 nan 0.000 0.475 103 C N 1.715 120.687 119.300 -0.546 0.000 2.982 103 C HA 0.337 4.797 4.460 -0.000 0.000 0.372 103 C C -0.100 174.925 174.990 0.059 0.000 1.061 103 C CA -0.433 58.469 59.018 -0.194 0.000 1.309 103 C CB 0.576 28.204 27.740 -0.187 0.000 1.766 103 C HN 0.943 nan 8.230 nan 0.000 0.504 104 D N 1.874 122.401 120.400 0.212 0.000 2.277 104 D HA 0.109 4.749 4.640 -0.000 0.000 0.209 104 D C 0.416 177.072 176.300 0.594 0.000 0.970 104 D CA 1.007 55.210 54.000 0.338 0.000 0.874 104 D CB 0.864 41.729 40.800 0.109 0.000 0.982 104 D HN 0.378 nan 8.370 nan 0.000 0.504 105 V N 1.498 121.696 119.914 0.473 0.000 2.789 105 V HA 0.353 4.473 4.120 -0.000 0.000 0.311 105 V C -1.084 175.142 176.094 0.221 0.000 1.073 105 V CA -0.905 61.558 62.300 0.271 0.000 0.921 105 V CB 2.932 34.758 31.823 0.005 0.000 1.009 105 V HN -0.037 nan 8.190 nan 0.000 0.426 106 L N 5.637 126.839 121.223 -0.034 0.000 2.376 106 L HA 0.772 5.112 4.340 -0.000 0.000 0.275 106 L C -1.018 175.786 176.870 -0.110 0.000 0.987 106 L CA -0.142 54.650 54.840 -0.080 0.000 0.828 106 L CB 1.978 43.855 42.059 -0.302 0.000 1.249 106 L HN 0.402 nan 8.230 nan 0.000 0.409 107 V N 5.234 125.118 119.914 -0.050 0.000 2.326 107 V HA 0.439 4.559 4.120 -0.000 0.000 0.281 107 V C -0.206 175.872 176.094 -0.026 0.000 1.015 107 V CA -0.678 61.593 62.300 -0.048 0.000 0.823 107 V CB 1.181 32.982 31.823 -0.036 0.000 1.009 107 V HN 0.724 nan 8.190 nan 0.000 0.436 108 N N 4.000 122.676 118.700 -0.040 0.000 2.605 108 N HA 0.084 4.824 4.740 -0.000 0.000 0.258 108 N C 0.756 176.264 175.510 -0.004 0.000 1.156 108 N CA 0.147 53.182 53.050 -0.025 0.000 1.008 108 N CB 0.751 39.217 38.487 -0.036 0.000 1.354 108 N HN 0.757 nan 8.380 nan 0.000 0.509 109 N N 1.228 119.939 118.700 0.020 0.000 2.463 109 N HA 0.058 4.797 4.740 -0.000 0.000 0.183 109 N C 0.222 175.771 175.510 0.066 0.000 1.064 109 N CA -0.188 52.885 53.050 0.038 0.000 0.879 109 N CB 0.307 38.822 38.487 0.045 0.000 1.148 109 N HN 0.384 nan 8.380 nan 0.000 0.451 110 A N 0.313 123.185 122.820 0.087 0.000 2.540 110 A HA 0.407 4.726 4.320 -0.000 0.000 0.239 110 A C 0.048 177.697 177.584 0.108 0.000 1.061 110 A CA 0.468 52.582 52.037 0.128 0.000 0.758 110 A CB -0.132 18.964 19.000 0.161 0.000 0.991 110 A HN 0.327 nan 8.150 nan 0.000 0.502 111 S N 1.322 117.104 115.700 0.137 0.000 2.570 111 S HA 0.526 4.996 4.470 -0.000 0.000 0.286 111 S C -0.503 174.210 174.600 0.189 0.000 1.143 111 S CA -0.047 58.241 58.200 0.147 0.000 0.921 111 S CB 0.635 63.923 63.200 0.147 0.000 1.108 111 S HN 1.823 nan 8.310 nan 0.000 0.456 112 S N 3.327 119.135 115.700 0.180 0.000 2.585 112 S HA 0.837 5.307 4.470 -0.000 0.000 0.277 112 S C -0.788 173.910 174.600 0.162 0.000 1.241 112 S CA -0.620 57.690 58.200 0.183 0.000 1.041 112 S CB 1.060 64.359 63.200 0.165 0.000 0.987 112 S HN 1.139 nan 8.310 nan 0.000 0.512 113 F N 3.268 123.171 119.950 -0.078 0.000 2.831 113 F HA 0.587 5.114 4.527 -0.000 0.000 0.346 113 F C -1.821 173.962 175.800 -0.028 0.000 1.224 113 F CA -0.770 57.117 58.000 -0.188 0.000 1.048 113 F CB 0.782 39.654 39.000 -0.213 0.000 1.339 113 F HN 0.809 nan 8.300 nan 0.000 0.514 114 Y N 3.241 123.309 120.300 -0.387 0.000 2.677 114 Y HA 0.760 5.310 4.550 -0.000 0.000 0.334 114 Y C -3.265 172.167 175.900 -0.780 0.000 1.196 114 Y CA -3.376 54.416 58.100 -0.513 0.000 1.059 114 Y CB 0.227 38.541 38.460 -0.244 0.000 1.315 114 Y HN 0.260 nan 8.280 nan 0.000 0.455 115 P HA 0.206 nan 4.420 nan 0.000 0.267 115 P C -0.217 176.905 177.300 -0.297 0.000 1.200 115 P CA 0.157 62.748 63.100 -0.847 0.000 0.772 115 P CB 0.567 31.895 31.700 -0.619 0.000 0.855 116 T N -0.813 113.587 114.554 -0.256 0.000 3.583 116 T HA 0.377 4.726 4.350 -0.000 0.000 0.266 116 T C -2.817 171.839 174.700 -0.074 0.000 1.296 116 T CA -2.103 59.943 62.100 -0.091 0.000 1.668 116 T CB -0.423 68.420 68.868 -0.041 0.000 0.832 116 T HN 0.071 nan 8.240 nan 0.000 0.649 117 P HA 0.174 nan 4.420 nan 0.000 0.264 117 P C 0.826 178.117 177.300 -0.015 0.000 1.183 117 P CA -0.355 62.718 63.100 -0.045 0.000 0.763 117 P CB 0.787 32.459 31.700 -0.047 0.000 0.807 118 L N 1.765 122.988 121.223 -0.001 0.000 2.162 118 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 118 L C 0.903 177.776 176.870 0.005 0.000 1.086 118 L CA 0.725 55.570 54.840 0.008 0.000 0.778 118 L CB -0.143 41.926 42.059 0.017 0.000 0.928 118 L HN 0.311 nan 8.230 nan 0.000 0.446 119 L N -0.220 121.005 121.223 0.003 0.000 2.264 119 L HA 0.243 4.582 4.340 -0.000 0.000 0.289 119 L C 1.306 178.174 176.870 -0.003 0.000 1.044 119 L CA -0.397 54.445 54.840 0.002 0.000 0.807 119 L CB 1.564 43.625 42.059 0.005 0.000 1.192 119 L HN 0.079 nan 8.230 nan 0.000 0.425 120 R N 2.171 122.669 120.500 -0.003 0.000 2.136 120 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 120 R C 0.822 177.118 176.300 -0.008 0.000 1.131 120 R CA 1.816 57.913 56.100 -0.006 0.000 0.937 120 R CB -0.422 29.875 30.300 -0.004 0.000 0.863 120 R HN 0.909 nan 8.270 nan 0.000 0.435 133 R N -0.257 120.245 120.500 0.004 0.000 2.412 133 R HA 0.213 4.553 4.340 -0.000 0.000 0.212 133 R C 0.717 177.026 176.300 0.015 0.000 0.878 133 R CA 0.831 56.936 56.100 0.008 0.000 1.022 133 R CB 0.488 30.793 30.300 0.008 0.000 1.265 133 R HN 0.161 nan 8.270 nan 0.000 0.620 134 E N 1.241 121.450 120.200 0.015 0.000 2.442 134 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 134 E C 1.527 178.144 176.600 0.027 0.000 1.030 134 E CA 0.790 57.203 56.400 0.022 0.000 0.869 134 E CB -0.182 29.531 29.700 0.021 0.000 0.857 134 E HN 0.213 nan 8.360 nan 0.000 0.505 135 A N 1.138 123.969 122.820 0.017 0.000 2.024 135 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 135 A C 2.147 179.754 177.584 0.038 0.000 1.164 135 A CA 1.601 53.646 52.037 0.013 0.000 0.643 135 A CB -0.582 18.413 19.000 -0.009 0.000 0.806 135 A HN 0.269 nan 8.150 nan 0.000 0.451 136 M N -1.444 118.180 119.600 0.041 0.000 2.200 136 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 136 M C 2.162 178.508 176.300 0.077 0.000 1.066 136 M CA 1.753 57.088 55.300 0.059 0.000 1.127 136 M CB -0.300 32.327 32.600 0.045 0.000 1.379 136 M HN 0.632 nan 8.290 nan 0.000 0.420 137 E N 0.464 120.701 120.200 0.063 0.000 2.077 137 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 137 E C 1.850 178.503 176.600 0.087 0.000 0.989 137 E CA 2.119 58.559 56.400 0.068 0.000 0.800 137 E CB 0.068 29.799 29.700 0.051 0.000 0.746 137 E HN 0.561 nan 8.360 nan 0.000 0.452 138 T N -1.705 112.900 114.554 0.085 0.000 2.857 138 T HA 0.099 4.448 4.350 -0.000 0.000 0.266 138 T C 1.992 176.784 174.700 0.154 0.000 1.048 138 T CA 0.869 63.032 62.100 0.104 0.000 1.139 138 T CB -0.257 68.661 68.868 0.082 0.000 0.874 138 T HN 0.227 nan 8.240 nan 0.000 0.455 139 A N 1.898 124.820 122.820 0.170 0.000 1.877 139 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 139 A C 2.639 180.340 177.584 0.196 0.000 1.186 139 A CA 2.248 54.447 52.037 0.269 0.000 0.620 139 A CB -1.606 17.560 19.000 0.276 0.000 0.822 139 A HN 0.535 nan 8.150 nan 0.000 0.443 140 T N 0.325 114.984 114.554 0.175 0.000 2.684 140 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 140 T C 2.198 177.053 174.700 0.258 0.000 1.036 140 T CA 1.839 64.078 62.100 0.232 0.000 1.148 140 T CB -0.477 68.516 68.868 0.208 0.000 0.863 140 T HN 0.609 nan 8.240 nan 0.000 0.436 141 A N 1.164 124.095 122.820 0.186 0.000 1.930 141 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 141 A C 2.098 179.782 177.584 0.167 0.000 1.175 141 A CA 1.952 54.089 52.037 0.167 0.000 0.627 141 A CB -0.653 18.421 19.000 0.124 0.000 0.815 141 A HN 0.514 nan 8.150 nan 0.000 0.443 142 D N -0.233 120.267 120.400 0.166 0.000 2.091 142 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 142 D C 1.889 178.255 176.300 0.109 0.000 0.980 142 D CA 1.165 55.261 54.000 0.161 0.000 0.831 142 D CB -0.204 40.741 40.800 0.241 0.000 0.987 142 D HN 0.363 nan 8.370 nan 0.000 0.460 143 L N -0.691 120.556 121.223 0.041 0.000 1.994 143 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 143 L C 2.377 179.188 176.870 -0.098 0.000 1.071 143 L CA 0.888 55.667 54.840 -0.103 0.000 0.745 143 L CB -0.486 41.421 42.059 -0.254 0.000 0.892 143 L HN 0.076 nan 8.230 nan 0.000 0.431 144 F N 0.138 120.094 119.950 0.010 0.000 2.234 144 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 144 F C 2.378 178.177 175.800 -0.000 0.000 1.087 144 F CA 1.208 59.203 58.000 -0.009 0.000 1.340 144 F CB -1.040 37.952 39.000 -0.013 0.000 1.031 144 F HN -0.005 nan 8.300 nan 0.000 0.500 145 G N -0.531 108.396 108.800 0.211 0.000 2.434 145 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.214 145 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.214 145 G C 1.833 176.795 174.900 0.103 0.000 1.202 145 G CA 1.184 46.374 45.100 0.149 0.000 0.788 145 G HN 0.424 nan 8.290 nan 0.000 0.539 146 S N 0.944 116.694 115.700 0.082 0.000 2.368 146 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 146 S C 2.020 176.649 174.600 0.049 0.000 1.030 146 S CA 1.422 59.659 58.200 0.063 0.000 0.999 146 S CB -0.418 62.831 63.200 0.082 0.000 0.844 146 S HN 0.365 nan 8.310 nan 0.000 0.459 147 N N 1.552 120.273 118.700 0.035 0.000 2.416 147 N HA 0.236 4.976 4.740 -0.000 0.000 0.177 147 N C 1.428 176.938 175.510 -0.001 0.000 1.036 147 N CA 1.182 54.230 53.050 -0.004 0.000 0.901 147 N CB 0.050 38.488 38.487 -0.081 0.000 0.976 147 N HN 0.658 nan 8.380 nan 0.000 0.444 148 A N 0.002 122.850 122.820 0.047 0.000 1.773 148 A HA 0.211 4.531 4.320 -0.000 0.000 0.210 148 A C 1.711 179.310 177.584 0.025 0.000 1.775 148 A CA -0.153 51.916 52.037 0.052 0.000 1.157 148 A CB 0.093 19.171 19.000 0.130 0.000 1.119 148 A HN -0.050 nan 8.150 nan 0.000 0.501 149 I N 1.228 121.815 120.570 0.029 0.000 2.202 149 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 149 I C 2.871 178.971 176.117 -0.028 0.000 1.091 149 I CA 1.760 63.016 61.300 -0.074 0.000 1.368 149 I CB -1.669 36.318 38.000 -0.022 0.000 1.058 149 I HN 0.348 nan 8.210 nan 0.000 0.410 150 A N 1.656 124.534 122.820 0.096 0.000 1.877 150 A HA -0.099 4.220 4.320 -0.000 0.000 0.216 150 A C 0.262 177.905 177.584 0.097 0.000 1.186 150 A CA 1.544 53.676 52.037 0.159 0.000 0.620 150 A CB -1.983 17.071 19.000 0.090 0.000 0.822 150 A HN 0.263 nan 8.150 nan 0.000 0.443 151 P HA -0.215 nan 4.420 nan 0.000 0.216 151 P C 1.472 178.780 177.300 0.014 0.000 1.153 151 P CA 1.467 64.576 63.100 0.015 0.000 0.858 151 P CB -0.202 31.501 31.700 0.005 0.000 0.789 152 Y N -0.610 119.613 120.300 -0.129 0.000 2.097 152 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 152 Y C 2.004 177.848 175.900 -0.093 0.000 1.152 152 Y CA 1.660 59.645 58.100 -0.191 0.000 1.136 152 Y CB -1.104 37.129 38.460 -0.379 0.000 0.975 152 Y HN -0.179 nan 8.280 nan 0.000 0.498 153 F N -0.114 119.855 119.950 0.031 0.000 2.186 153 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 153 F C 2.231 178.034 175.800 0.005 0.000 1.090 153 F CA 1.121 59.156 58.000 0.058 0.000 1.307 153 F CB -1.082 38.120 39.000 0.337 0.000 1.019 153 F HN 0.089 nan 8.300 nan 0.000 0.489 154 L N -0.636 120.678 121.223 0.152 0.000 2.056 154 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 154 L C 2.423 179.323 176.870 0.050 0.000 1.078 154 L CA 1.143 56.032 54.840 0.082 0.000 0.749 154 L CB -0.580 41.504 42.059 0.041 0.000 0.901 154 L HN 0.085 nan 8.230 nan 0.000 0.433 155 I N -0.195 120.347 120.570 -0.047 0.000 2.252 155 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 155 I C 2.673 178.742 176.117 -0.079 0.000 1.102 155 I CA 1.271 62.517 61.300 -0.089 0.000 1.385 155 I CB -0.239 37.672 38.000 -0.147 0.000 1.064 155 I HN 0.263 nan 8.210 nan 0.000 0.414 156 K N 1.340 121.609 120.400 -0.218 0.000 2.026 156 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 156 K C 2.199 178.611 176.600 -0.312 0.000 1.048 156 K CA 1.580 57.670 56.287 -0.328 0.000 0.929 156 K CB -0.105 32.135 32.500 -0.434 0.000 0.713 156 K HN 0.268 nan 8.250 nan 0.000 0.439 157 A N 0.553 123.329 122.820 -0.073 0.000 1.898 157 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 157 A C 2.000 179.619 177.584 0.057 0.000 1.181 157 A CA 1.269 53.288 52.037 -0.030 0.000 0.620 157 A CB -0.803 18.191 19.000 -0.010 0.000 0.819 157 A HN 0.520 nan 8.150 nan 0.000 0.442 158 F N 1.105 121.037 119.950 -0.031 0.000 2.095 158 F HA -0.109 4.417 4.527 -0.000 0.000 0.298 158 F C 2.499 178.289 175.800 -0.017 0.000 1.104 158 F CA 1.318 59.335 58.000 0.028 0.000 1.232 158 F CB -0.468 38.549 39.000 0.027 0.000 0.987 158 F HN 0.244 nan 8.300 nan 0.000 0.475 159 A N -0.531 122.448 122.820 0.265 0.000 1.902 159 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 159 A C 2.071 179.715 177.584 0.099 0.000 1.181 159 A CA 1.870 53.994 52.037 0.145 0.000 0.623 159 A CB -1.477 17.589 19.000 0.110 0.000 0.818 159 A HN 0.676 nan 8.150 nan 0.000 0.443 160 H N -1.068 117.995 119.070 -0.011 0.000 2.352 160 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 160 H C 2.342 177.594 175.328 -0.127 0.000 1.097 160 H CA 0.937 56.957 56.048 -0.047 0.000 1.311 160 H CB 0.113 29.870 29.762 -0.008 0.000 1.377 160 H HN 0.255 nan 8.280 nan 0.000 0.504 161 R N 0.537 120.994 120.500 -0.071 0.000 2.096 161 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 161 R C 2.407 178.568 176.300 -0.232 0.000 1.127 161 R CA 0.564 56.484 56.100 -0.298 0.000 0.968 161 R CB -0.832 29.104 30.300 -0.606 0.000 0.861 161 R HN 0.224 nan 8.270 nan 0.000 0.440 162 V N 1.251 121.031 119.914 -0.222 0.000 2.307 162 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 162 V C 2.530 178.552 176.094 -0.121 0.000 1.045 162 V CA 1.781 63.935 62.300 -0.244 0.000 1.024 162 V CB -0.886 30.615 31.823 -0.537 0.000 0.651 162 V HN 0.298 nan 8.190 nan 0.000 0.449 163 A N 0.586 123.356 122.820 -0.084 0.000 1.940 163 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 163 A C 2.261 179.814 177.584 -0.052 0.000 1.176 163 A CA 1.879 53.888 52.037 -0.047 0.000 0.631 163 A CB -1.055 17.930 19.000 -0.025 0.000 0.814 163 A HN 0.569 nan 8.150 nan 0.000 0.446 164 G N -1.362 107.394 108.800 -0.073 0.000 2.848 164 G HA2 0.248 4.208 3.960 -0.000 0.000 0.208 164 G HA3 0.248 4.208 3.960 -0.000 0.000 0.208 164 G C 0.438 175.299 174.900 -0.066 0.000 1.152 164 G CA 0.809 45.861 45.100 -0.080 0.000 0.789 164 G HN 0.383 nan 8.290 nan 0.000 0.531 165 T N 2.458 116.989 114.554 -0.039 0.000 2.767 165 T HA 0.418 4.768 4.350 -0.000 0.000 0.288 165 T C -2.520 172.199 174.700 0.031 0.000 0.963 165 T CA -1.056 61.049 62.100 0.008 0.000 1.019 165 T CB 2.023 70.940 68.868 0.082 0.000 0.923 165 T HN -0.126 nan 8.240 nan 0.000 0.468 166 P HA 0.110 nan 4.420 nan 0.000 0.262 166 P C 0.627 177.993 177.300 0.111 0.000 1.182 166 P CA -0.081 63.043 63.100 0.041 0.000 0.761 166 P CB 0.397 32.095 31.700 -0.004 0.000 0.795 167 A N 5.793 128.667 122.820 0.090 0.000 1.940 167 A HA -0.299 4.020 4.320 -0.000 0.000 0.221 167 A C 1.878 179.533 177.584 0.118 0.000 1.190 167 A CA 2.217 54.313 52.037 0.098 0.000 0.647 167 A CB -1.075 17.967 19.000 0.070 0.000 0.821 167 A HN 0.691 nan 8.150 nan 0.000 0.457 168 K N -1.529 118.954 120.400 0.139 0.000 2.209 168 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 168 K C 1.188 177.825 176.600 0.062 0.000 1.048 168 K CA 1.795 58.146 56.287 0.106 0.000 0.940 168 K CB -0.450 32.123 32.500 0.123 0.000 0.729 168 K HN 0.591 nan 8.250 nan 0.000 0.451 169 H N 0.424 119.521 119.070 0.044 0.000 2.551 169 H HA 0.249 4.805 4.556 -0.000 0.000 0.271 169 H C 0.009 175.383 175.328 0.077 0.000 0.984 169 H CA -0.273 55.805 56.048 0.050 0.000 1.164 169 H CB 0.282 30.075 29.762 0.052 0.000 1.437 169 H HN 0.078 nan 8.280 nan 0.000 0.550 170 R N 0.412 121.027 120.500 0.193 0.000 2.594 170 R HA 0.258 4.598 4.340 -0.000 0.000 0.272 170 R C 0.885 177.250 176.300 0.109 0.000 1.074 170 R CA 0.031 56.275 56.100 0.239 0.000 1.105 170 R CB 0.617 31.095 30.300 0.297 0.000 1.008 170 R HN 0.276 nan 8.270 nan 0.000 0.472 171 G N -0.299 108.491 108.800 -0.016 0.000 2.667 171 G HA2 0.026 3.986 3.960 -0.000 0.000 0.250 171 G HA3 0.026 3.986 3.960 -0.000 0.000 0.250 171 G C 0.672 175.382 174.900 -0.317 0.000 1.212 171 G CA -0.245 44.654 45.100 -0.334 0.000 0.874 171 G HN 0.688 nan 8.290 nan 0.000 0.561 172 T N -2.828 111.567 114.554 -0.265 0.000 3.092 172 T HA 0.209 4.559 4.350 -0.000 0.000 0.258 172 T C 0.544 175.162 174.700 -0.136 0.000 1.031 172 T CA -0.231 61.786 62.100 -0.138 0.000 0.925 172 T CB 0.079 68.895 68.868 -0.086 0.000 1.036 172 T HN 0.419 nan 8.240 nan 0.000 0.544 173 N N 0.584 119.133 118.700 -0.251 0.000 2.700 173 N HA 0.215 4.955 4.740 -0.000 0.000 0.242 173 N C -1.892 173.574 175.510 -0.074 0.000 1.541 173 N CA -0.549 52.435 53.050 -0.109 0.000 0.764 173 N CB 0.039 38.482 38.487 -0.074 0.000 1.319 173 N HN 0.209 nan 8.380 nan 0.000 0.518 174 Y N 0.504 120.880 120.300 0.127 0.000 2.335 174 Y HA 0.485 5.035 4.550 -0.000 0.000 0.331 174 Y C 0.858 176.844 175.900 0.144 0.000 1.094 174 Y CA -0.107 58.124 58.100 0.218 0.000 1.253 174 Y CB 1.407 40.036 38.460 0.281 0.000 1.203 174 Y HN 0.248 nan 8.280 nan 0.000 0.508 175 S N 4.454 120.327 115.700 0.288 0.000 2.566 175 S HA 0.669 5.139 4.470 -0.000 0.000 0.273 175 S C -1.343 173.211 174.600 -0.078 0.000 1.157 175 S CA -0.629 57.615 58.200 0.073 0.000 0.938 175 S CB 0.350 63.573 63.200 0.037 0.000 1.087 175 S HN 0.546 nan 8.310 nan 0.000 0.474 176 I N 5.046 125.518 120.570 -0.163 0.000 2.433 176 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 176 I C -0.796 175.235 176.117 -0.143 0.000 1.001 176 I CA -0.887 60.261 61.300 -0.253 0.000 1.119 176 I CB 1.685 39.468 38.000 -0.362 0.000 1.289 176 I HN 0.496 nan 8.210 nan 0.000 0.438 177 I N 5.475 125.972 120.570 -0.122 0.000 2.406 177 I HA 0.345 4.514 4.170 -0.000 0.000 0.290 177 I C -0.520 175.556 176.117 -0.068 0.000 0.999 177 I CA -0.677 60.577 61.300 -0.077 0.000 1.124 177 I CB 1.444 39.409 38.000 -0.060 0.000 1.289 177 I HN 0.498 nan 8.210 nan 0.000 0.441 178 N N 6.845 125.513 118.700 -0.053 0.000 2.419 178 N HA 0.379 5.118 4.740 -0.000 0.000 0.277 178 N C -0.406 175.086 175.510 -0.029 0.000 1.006 178 N CA -0.636 52.388 53.050 -0.043 0.000 0.923 178 N CB 1.837 40.298 38.487 -0.043 0.000 1.140 178 N HN 0.349 nan 8.380 nan 0.000 0.488 179 M N 2.807 122.395 119.600 -0.021 0.000 2.193 179 M HA 0.159 4.639 4.480 -0.000 0.000 0.342 179 M C 0.620 176.908 176.300 -0.019 0.000 1.413 179 M CA -0.464 54.828 55.300 -0.013 0.000 1.191 179 M CB -0.250 32.349 32.600 -0.001 0.000 1.633 179 M HN 0.301 nan 8.290 nan 0.000 0.458 180 V N 0.038 119.937 119.914 -0.023 0.000 4.251 180 V HA 0.709 4.829 4.120 -0.000 0.000 0.277 180 V C -0.274 175.805 176.094 -0.025 0.000 1.292 180 V CA -0.642 61.636 62.300 -0.038 0.000 0.841 180 V CB 1.375 33.174 31.823 -0.041 0.000 1.273 180 V HN 0.673 nan 8.190 nan 0.000 0.441 181 D N -1.355 119.028 120.400 -0.028 0.000 2.736 181 D HA 0.602 5.242 4.640 -0.000 0.000 0.243 181 D C 0.509 176.805 176.300 -0.007 0.000 1.304 181 D CA 0.085 54.083 54.000 -0.002 0.000 0.934 181 D CB 1.884 42.706 40.800 0.036 0.000 1.382 181 D HN 0.824 nan 8.370 nan 0.000 0.571 182 A N 3.963 126.783 122.820 -0.000 0.000 2.024 182 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 182 A C 1.615 179.186 177.584 -0.022 0.000 1.164 182 A CA 1.119 53.153 52.037 -0.005 0.000 0.643 182 A CB -0.196 18.811 19.000 0.012 0.000 0.806 182 A HN 0.586 nan 8.150 nan 0.000 0.451 183 M N 0.025 119.614 119.600 -0.018 0.000 2.428 183 M HA 0.021 4.501 4.480 -0.000 0.000 0.239 183 M C 1.784 178.067 176.300 -0.029 0.000 1.121 183 M CA 1.314 56.580 55.300 -0.056 0.000 1.019 183 M CB -1.359 31.201 32.600 -0.066 0.000 1.485 183 M HN 0.583 nan 8.290 nan 0.000 0.484 184 T N -1.379 113.175 114.554 -0.000 0.000 2.929 184 T HA -0.080 4.270 4.350 -0.000 0.000 0.271 184 T C 1.416 176.112 174.700 -0.007 0.000 1.085 184 T CA 1.171 63.279 62.100 0.013 0.000 1.125 184 T CB -0.379 68.479 68.868 -0.018 0.000 0.874 184 T HN 0.214 nan 8.240 nan 0.000 0.494 185 N N 1.671 120.356 118.700 -0.025 0.000 2.521 185 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 185 N C 0.350 175.842 175.510 -0.030 0.000 1.146 185 N CA 0.441 53.476 53.050 -0.025 0.000 0.893 185 N CB -0.013 38.456 38.487 -0.030 0.000 0.975 185 N HN 0.650 nan 8.380 nan 0.000 0.451 186 Q N 0.344 120.119 119.800 -0.042 0.000 2.965 186 Q HA 0.300 4.640 4.340 -0.000 0.000 0.288 186 Q C -2.558 173.425 176.000 -0.028 0.000 0.974 186 Q CA -1.647 54.123 55.803 -0.053 0.000 0.849 186 Q CB 1.374 30.045 28.738 -0.112 0.000 1.280 186 Q HN 0.042 nan 8.270 nan 0.000 0.441 187 P HA -0.168 nan 4.420 nan 0.000 0.263 187 P C -0.748 176.582 177.300 0.051 0.000 1.168 187 P CA -0.083 63.044 63.100 0.046 0.000 0.759 187 P CB 0.452 32.187 31.700 0.057 0.000 0.782 188 L N 4.845 126.110 121.223 0.070 0.000 2.360 188 L HA 0.166 4.506 4.340 -0.000 0.000 0.276 188 L C -0.162 176.796 176.870 0.147 0.000 1.121 188 L CA -0.465 54.401 54.840 0.042 0.000 0.845 188 L CB -0.073 41.911 42.059 -0.125 0.000 1.143 188 L HN 0.231 nan 8.230 nan 0.000 0.452 189 L N 6.104 127.410 121.223 0.138 0.000 2.559 189 L HA 0.339 4.679 4.340 -0.000 0.000 0.274 189 L C 1.207 178.218 176.870 0.235 0.000 1.205 189 L CA 1.623 56.554 54.840 0.151 0.000 0.907 189 L CB 0.331 42.450 42.059 0.101 0.000 1.153 189 L HN 0.896 nan 8.230 nan 0.000 0.490 190 G N 3.232 112.129 108.800 0.161 0.000 2.175 190 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.244 190 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.244 190 G C 0.202 175.088 174.900 -0.023 0.000 0.982 190 G CA 0.346 45.484 45.100 0.064 0.000 0.641 190 G HN 0.586 nan 8.290 nan 0.000 0.527 191 Y N 1.563 121.860 120.300 -0.004 0.000 2.801 191 Y HA 0.368 4.918 4.550 -0.000 0.000 0.318 191 Y C 2.258 178.191 175.900 0.056 0.000 1.073 191 Y CA 0.428 58.525 58.100 -0.004 0.000 1.360 191 Y CB 0.012 38.473 38.460 0.001 0.000 1.220 191 Y HN 0.177 nan 8.280 nan 0.000 0.536 192 T N 0.257 114.880 114.554 0.115 0.000 2.635 192 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 192 T C 2.041 176.756 174.700 0.025 0.000 1.040 192 T CA 1.624 63.772 62.100 0.079 0.000 1.156 192 T CB -0.021 68.879 68.868 0.053 0.000 0.863 192 T HN 0.264 nan 8.240 nan 0.000 0.430 193 I N 0.401 120.955 120.570 -0.028 0.000 2.226 193 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 193 I C 2.227 178.139 176.117 -0.342 0.000 1.100 193 I CA 1.462 62.648 61.300 -0.191 0.000 1.374 193 I CB -1.293 36.599 38.000 -0.180 0.000 1.057 193 I HN 0.326 nan 8.210 nan 0.000 0.413 194 Y N 2.165 122.318 120.300 -0.245 0.000 2.165 194 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 194 Y C 2.695 178.538 175.900 -0.095 0.000 1.155 194 Y CA 2.411 60.413 58.100 -0.162 0.000 1.164 194 Y CB -0.632 37.858 38.460 0.050 0.000 0.978 194 Y HN 0.078 nan 8.280 nan 0.000 0.513 195 T N 1.092 115.629 114.554 -0.028 0.000 2.788 195 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 195 T C 1.873 176.468 174.700 -0.175 0.000 1.044 195 T CA 1.873 63.909 62.100 -0.107 0.000 1.139 195 T CB -0.273 68.648 68.868 0.089 0.000 0.867 195 T HN 0.392 nan 8.240 nan 0.000 0.454 196 M N 0.787 120.301 119.600 -0.142 0.000 2.132 196 M HA -0.022 4.458 4.480 -0.000 0.000 0.263 196 M C 2.809 179.053 176.300 -0.095 0.000 1.065 196 M CA 1.485 56.751 55.300 -0.057 0.000 1.122 196 M CB -0.403 32.248 32.600 0.083 0.000 1.365 196 M HN 0.300 nan 8.290 nan 0.000 0.411 197 A N 0.217 122.797 122.820 -0.401 0.000 1.902 197 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 197 A C 2.125 179.580 177.584 -0.215 0.000 1.181 197 A CA 1.467 53.305 52.037 -0.330 0.000 0.623 197 A CB -0.406 18.235 19.000 -0.599 0.000 0.818 197 A HN 0.248 nan 8.150 nan 0.000 0.443 198 K N -0.370 119.813 120.400 -0.360 0.000 2.148 198 K HA -0.075 4.244 4.320 -0.000 0.000 0.204 198 K C 2.070 178.581 176.600 -0.149 0.000 1.050 198 K CA 1.169 57.283 56.287 -0.287 0.000 0.942 198 K CB -1.015 31.237 32.500 -0.413 0.000 0.724 198 K HN 0.478 nan 8.250 nan 0.000 0.446 199 G N 1.097 109.827 108.800 -0.118 0.000 2.418 199 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 199 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 199 G C 1.700 176.581 174.900 -0.030 0.000 1.158 199 G CA 1.111 46.178 45.100 -0.056 0.000 0.771 199 G HN 0.368 nan 8.290 nan 0.000 0.545 200 A N 0.350 123.169 122.820 -0.002 0.000 1.933 200 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 200 A C 2.330 179.904 177.584 -0.015 0.000 1.175 200 A CA 1.625 53.668 52.037 0.010 0.000 0.628 200 A CB -0.401 18.645 19.000 0.078 0.000 0.814 200 A HN 0.423 nan 8.150 nan 0.000 0.444 201 L N 0.120 121.325 121.223 -0.029 0.000 2.141 201 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 201 L C 2.080 178.930 176.870 -0.034 0.000 1.094 201 L CA 2.233 57.052 54.840 -0.034 0.000 0.763 201 L CB -0.617 41.409 42.059 -0.054 0.000 0.908 201 L HN 0.519 nan 8.230 nan 0.000 0.437 202 E N -0.854 119.323 120.200 -0.039 0.000 2.072 202 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 202 E C 2.093 178.678 176.600 -0.025 0.000 0.985 202 E CA 0.922 57.302 56.400 -0.033 0.000 0.801 202 E CB -0.477 29.203 29.700 -0.034 0.000 0.750 202 E HN 0.647 nan 8.360 nan 0.000 0.452 203 G N 1.378 110.164 108.800 -0.025 0.000 2.422 203 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 203 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 203 G C 1.558 176.448 174.900 -0.017 0.000 1.146 203 G CA 0.521 45.608 45.100 -0.022 0.000 0.769 203 G HN 0.159 nan 8.290 nan 0.000 0.547 204 L N 1.100 122.315 121.223 -0.012 0.000 2.083 204 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 204 L C 2.792 179.660 176.870 -0.002 0.000 1.083 204 L CA 2.536 57.381 54.840 0.009 0.000 0.752 204 L CB -1.035 41.038 42.059 0.023 0.000 0.899 204 L HN 0.161 nan 8.230 nan 0.000 0.433 205 T N -0.168 114.376 114.554 -0.017 0.000 2.684 205 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 205 T C 1.997 176.684 174.700 -0.022 0.000 1.036 205 T CA 1.914 63.999 62.100 -0.025 0.000 1.148 205 T CB -0.205 68.646 68.868 -0.028 0.000 0.863 205 T HN 0.398 nan 8.240 nan 0.000 0.436 206 R N 0.565 121.055 120.500 -0.017 0.000 2.073 206 R HA 0.058 4.398 4.340 -0.000 0.000 0.229 206 R C 2.968 179.261 176.300 -0.012 0.000 1.120 206 R CA 1.222 57.312 56.100 -0.016 0.000 0.967 206 R CB -0.502 29.789 30.300 -0.015 0.000 0.862 206 R HN 0.242 nan 8.270 nan 0.000 0.436 207 S N 0.622 116.318 115.700 -0.006 0.000 2.368 207 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 207 S C 2.045 176.649 174.600 0.008 0.000 1.030 207 S CA 1.289 59.491 58.200 0.003 0.000 0.999 207 S CB -0.100 63.106 63.200 0.011 0.000 0.844 207 S HN 0.434 nan 8.310 nan 0.000 0.459 208 A N 1.172 123.995 122.820 0.006 0.000 1.930 208 A HA 0.278 4.598 4.320 -0.000 0.000 0.217 208 A C 2.428 180.004 177.584 -0.013 0.000 1.175 208 A CA 1.673 53.709 52.037 -0.003 0.000 0.627 208 A CB -1.274 17.714 19.000 -0.019 0.000 0.815 208 A HN 0.711 nan 8.150 nan 0.000 0.443 209 A N -0.370 122.438 122.820 -0.020 0.000 1.908 209 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 209 A C 2.149 179.720 177.584 -0.021 0.000 1.181 209 A CA 1.808 53.830 52.037 -0.026 0.000 0.627 209 A CB -0.621 18.360 19.000 -0.032 0.000 0.818 209 A HN 0.631 nan 8.150 nan 0.000 0.445 210 L N -0.317 120.897 121.223 -0.016 0.000 2.027 210 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 210 L C 2.303 179.171 176.870 -0.004 0.000 1.074 210 L CA 2.586 57.419 54.840 -0.013 0.000 0.745 210 L CB -0.506 41.548 42.059 -0.009 0.000 0.898 210 L HN 0.572 nan 8.230 nan 0.000 0.433 211 E N -0.911 119.292 120.200 0.003 0.000 2.208 211 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 211 E C 1.961 178.570 176.600 0.014 0.000 0.988 211 E CA 0.769 57.176 56.400 0.012 0.000 0.828 211 E CB -0.003 29.710 29.700 0.022 0.000 0.763 211 E HN 0.555 nan 8.360 nan 0.000 0.478 212 L N -0.288 120.941 121.223 0.010 0.000 2.567 212 L HA 0.213 4.553 4.340 -0.000 0.000 0.225 212 L C 2.296 179.176 176.870 0.017 0.000 1.119 212 L CA 0.217 55.067 54.840 0.017 0.000 0.871 212 L CB -0.027 42.042 42.059 0.018 0.000 1.036 212 L HN 0.112 nan 8.230 nan 0.000 0.459 213 A N 1.495 124.318 122.820 0.005 0.000 1.948 213 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 213 A C -0.045 177.546 177.584 0.013 0.000 1.177 213 A CA 1.657 53.694 52.037 -0.001 0.000 0.636 213 A CB -1.594 17.394 19.000 -0.020 0.000 0.815 213 A HN 0.277 nan 8.150 nan 0.000 0.449 214 P HA -0.091 nan 4.420 nan 0.000 0.219 214 P C 0.928 178.246 177.300 0.031 0.000 1.146 214 P CA 0.801 63.913 63.100 0.021 0.000 0.808 214 P CB -0.061 31.649 31.700 0.017 0.000 0.779 215 L N -1.105 120.137 121.223 0.032 0.000 2.629 215 L HA 0.117 4.457 4.340 -0.000 0.000 0.230 215 L C 0.439 177.358 176.870 0.082 0.000 1.151 215 L CA 0.202 55.064 54.840 0.037 0.000 0.924 215 L CB -0.705 41.352 42.059 -0.003 0.000 1.137 215 L HN 0.022 nan 8.230 nan 0.000 0.457 216 Q N -0.025 119.824 119.800 0.083 0.000 2.481 216 Q HA -0.213 4.127 4.340 -0.000 0.000 0.272 216 Q C -0.073 176.030 176.000 0.171 0.000 1.157 216 Q CA 0.734 56.605 55.803 0.115 0.000 0.935 216 Q CB -1.712 27.111 28.738 0.142 0.000 1.338 216 Q HN 0.518 nan 8.270 nan 0.000 0.494 217 I N 1.568 122.214 120.570 0.128 0.000 2.304 217 I HA 0.209 4.378 4.170 -0.000 0.000 0.291 217 I C 0.705 176.867 176.117 0.076 0.000 1.018 217 I CA -0.214 61.181 61.300 0.159 0.000 1.260 217 I CB 0.752 38.826 38.000 0.124 0.000 1.390 217 I HN 0.015 nan 8.210 nan 0.000 0.475 218 R N 5.094 125.635 120.500 0.070 0.000 2.459 218 R HA 0.651 4.990 4.340 -0.000 0.000 0.281 218 R C -1.021 175.262 176.300 -0.029 0.000 1.050 218 R CA -0.658 55.446 56.100 0.006 0.000 1.055 218 R CB 1.661 31.961 30.300 -0.000 0.000 1.045 218 R HN 0.340 nan 8.270 nan 0.000 0.495 219 V N 3.144 123.031 119.914 -0.045 0.000 2.524 219 V HA 0.353 4.473 4.120 -0.000 0.000 0.297 219 V C -0.588 175.477 176.094 -0.048 0.000 1.035 219 V CA -0.955 61.307 62.300 -0.064 0.000 0.867 219 V CB 1.473 33.257 31.823 -0.065 0.000 1.004 219 V HN 0.798 nan 8.190 nan 0.000 0.426 220 N N 2.077 120.749 118.700 -0.048 0.000 2.629 220 N HA 0.755 5.495 4.740 -0.000 0.000 0.279 220 N C -0.321 175.172 175.510 -0.029 0.000 1.344 220 N CA -0.407 52.625 53.050 -0.030 0.000 0.789 220 N CB 2.893 41.370 38.487 -0.017 0.000 1.508 220 N HN 0.802 nan 8.380 nan 0.000 0.516 221 G N -0.490 108.301 108.800 -0.017 0.000 2.519 221 G HA2 0.601 4.561 3.960 -0.000 0.000 0.307 221 G HA3 0.601 4.561 3.960 -0.000 0.000 0.307 221 G C -1.282 173.616 174.900 -0.003 0.000 1.266 221 G CA -0.336 44.755 45.100 -0.016 0.000 0.970 221 G HN 0.249 nan 8.290 nan 0.000 0.481 222 V N 0.441 120.353 119.914 -0.003 0.000 2.531 222 V HA 0.751 4.870 4.120 -0.000 0.000 0.301 222 V C 0.402 176.496 176.094 0.000 0.000 1.034 222 V CA -0.466 61.838 62.300 0.007 0.000 0.865 222 V CB 1.884 33.715 31.823 0.013 0.000 0.995 222 V HN 1.045 nan 8.190 nan 0.000 0.424 223 G N 5.810 114.611 108.800 0.003 0.000 2.671 223 G HA2 0.663 4.622 3.960 -0.000 0.000 0.318 223 G HA3 0.663 4.622 3.960 -0.000 0.000 0.318 223 G C -3.032 171.870 174.900 0.004 0.000 1.250 223 G CA -1.455 43.644 45.100 -0.001 0.000 1.028 223 G HN 0.480 nan 8.290 nan 0.000 0.501 224 P HA 0.235 nan 4.420 nan 0.000 0.274 224 P C 0.903 178.210 177.300 0.011 0.000 1.237 224 P CA -0.039 63.060 63.100 -0.000 0.000 0.793 224 P CB 1.805 33.494 31.700 -0.019 0.000 0.977 225 G N 0.931 109.750 108.800 0.031 0.000 2.600 225 G HA2 0.263 4.223 3.960 -0.000 0.000 0.225 225 G HA3 0.263 4.223 3.960 -0.000 0.000 0.225 225 G C -0.533 174.397 174.900 0.050 0.000 1.623 225 G CA -0.084 45.073 45.100 0.095 0.000 0.903 225 G HN 0.363 nan 8.290 nan 0.000 0.574 226 L N 1.438 122.656 121.223 -0.007 0.000 2.325 226 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 226 L C -0.969 175.842 176.870 -0.097 0.000 1.004 226 L CA -0.408 54.375 54.840 -0.096 0.000 0.823 226 L CB 2.316 44.249 42.059 -0.210 0.000 1.236 226 L HN 0.136 nan 8.230 nan 0.000 0.415 227 S N 0.808 116.451 115.700 -0.095 0.000 2.541 227 S HA 0.373 4.843 4.470 -0.000 0.000 0.280 227 S C 0.062 174.620 174.600 -0.070 0.000 1.112 227 S CA -0.764 57.393 58.200 -0.071 0.000 0.925 227 S CB 2.249 65.420 63.200 -0.049 0.000 1.067 227 S HN 0.652 nan 8.310 nan 0.000 0.479 228 V N -0.308 119.572 119.914 -0.057 0.000 5.482 228 V HA -0.178 3.942 4.120 -0.000 0.000 0.262 228 V C -0.239 175.830 176.094 -0.041 0.000 0.664 228 V CA 0.141 62.415 62.300 -0.042 0.000 0.609 228 V CB -2.386 29.421 31.823 -0.026 0.000 0.306 228 V HN 0.621 nan 8.190 nan 0.000 0.731 229 L N 1.242 122.427 121.223 -0.062 0.000 2.490 229 L HA 0.354 4.694 4.340 -0.000 0.000 0.274 229 L C 0.942 177.811 176.870 -0.002 0.000 1.201 229 L CA 0.313 55.124 54.840 -0.047 0.000 0.869 229 L CB 1.006 42.997 42.059 -0.114 0.000 1.123 229 L HN 0.437 nan 8.230 nan 0.000 0.484 241 H N 2.324 121.384 119.070 -0.015 0.000 2.365 241 H HA -0.375 4.181 4.556 -0.000 0.000 0.279 241 H C 2.116 177.359 175.328 -0.140 0.000 1.141 241 H CA 2.167 58.186 56.048 -0.048 0.000 1.135 241 H CB -0.608 29.140 29.762 -0.025 0.000 1.356 241 H HN 0.616 nan 8.280 nan 0.000 0.465 242 R N 0.306 120.795 120.500 -0.018 0.000 2.112 242 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 242 R C 2.724 178.949 176.300 -0.124 0.000 1.137 242 R CA 2.269 58.254 56.100 -0.191 0.000 0.944 242 R CB -0.589 29.642 30.300 -0.115 0.000 0.857 242 R HN 0.681 nan 8.270 nan 0.000 0.435 243 S N 0.558 116.239 115.700 -0.031 0.000 2.537 243 S HA -0.039 4.431 4.470 -0.000 0.000 0.240 243 S C 1.405 175.984 174.600 -0.036 0.000 0.981 243 S CA 0.843 59.030 58.200 -0.023 0.000 0.948 243 S CB 0.053 63.259 63.200 0.010 0.000 0.759 243 S HN 0.140 nan 8.310 nan 0.000 0.531 244 K N 1.032 121.388 120.400 -0.074 0.000 2.379 244 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 244 K C 0.099 176.635 176.600 -0.106 0.000 1.031 244 K CA 0.043 56.302 56.287 -0.046 0.000 1.037 244 K CB -0.027 32.489 32.500 0.027 0.000 0.824 244 K HN 0.333 nan 8.250 nan 0.000 0.516 245 V N 3.946 123.716 119.914 -0.240 0.000 2.446 245 V HA 0.005 4.125 4.120 -0.000 0.000 0.276 245 V C -1.470 174.575 176.094 -0.081 0.000 1.030 245 V CA -0.807 61.369 62.300 -0.205 0.000 1.033 245 V CB 0.833 32.512 31.823 -0.241 0.000 0.993 245 V HN 0.022 nan 8.190 nan 0.000 0.477 246 P HA -0.143 nan 4.420 nan 0.000 0.215 246 P C 0.413 177.640 177.300 -0.121 0.000 1.163 246 P CA 0.847 63.917 63.100 -0.050 0.000 0.894 246 P CB 0.161 31.843 31.700 -0.029 0.000 0.791 247 L N -0.552 120.548 121.223 -0.205 0.000 2.283 247 L HA 0.162 4.502 4.340 -0.000 0.000 0.287 247 L C -0.095 176.521 176.870 -0.424 0.000 1.073 247 L CA -0.190 54.370 54.840 -0.466 0.000 0.822 247 L CB -1.032 40.648 42.059 -0.631 0.000 1.186 247 L HN 0.162 nan 8.230 nan 0.000 0.436 248 Y N 2.040 122.323 120.300 -0.028 0.000 4.779 248 Y HA -0.370 4.180 4.550 -0.000 0.000 0.284 248 Y C 1.140 177.014 175.900 -0.043 0.000 0.973 248 Y CA 0.677 58.757 58.100 -0.034 0.000 1.792 248 Y CB -2.230 36.208 38.460 -0.037 0.000 1.120 248 Y HN 0.715 nan 8.280 nan 0.000 0.450 249 Q N -0.404 119.428 119.800 0.053 0.000 2.468 249 Q HA -0.211 4.129 4.340 -0.000 0.000 0.289 249 Q C 0.208 176.205 176.000 -0.004 0.000 1.299 249 Q CA 1.700 57.505 55.803 0.002 0.000 0.838 249 Q CB -1.202 27.542 28.738 0.010 0.000 1.195 249 Q HN 0.846 nan 8.270 nan 0.000 0.456 250 R N -1.470 119.027 120.500 -0.005 0.000 2.733 250 R HA 0.620 4.960 4.340 -0.000 0.000 0.272 250 R C -1.377 174.879 176.300 -0.072 0.000 1.029 250 R CA -0.931 55.145 56.100 -0.041 0.000 0.888 250 R CB 0.985 31.281 30.300 -0.008 0.000 1.251 250 R HN -0.000 nan 8.270 nan 0.000 0.464 251 D N 0.966 121.297 120.400 -0.116 0.000 2.371 251 D HA 0.107 4.747 4.640 -0.000 0.000 0.242 251 D C -0.069 176.199 176.300 -0.053 0.000 1.218 251 D CA -0.359 53.567 54.000 -0.124 0.000 0.945 251 D CB 0.943 41.646 40.800 -0.162 0.000 1.137 251 D HN 0.618 nan 8.370 nan 0.000 0.464 252 S N -0.558 115.120 115.700 -0.038 0.000 2.669 252 S HA 0.421 4.890 4.470 -0.000 0.000 0.270 252 S C 0.381 174.965 174.600 -0.027 0.000 1.225 252 S CA -0.724 57.471 58.200 -0.009 0.000 0.991 252 S CB 0.797 64.001 63.200 0.006 0.000 0.987 252 S HN 0.687 nan 8.310 nan 0.000 0.552 253 S N 0.435 116.121 115.700 -0.024 0.000 2.669 253 S HA 0.634 5.103 4.470 -0.000 0.000 0.270 253 S C 1.287 175.877 174.600 -0.017 0.000 1.225 253 S CA -0.456 57.728 58.200 -0.027 0.000 0.991 253 S CB 0.595 63.776 63.200 -0.032 0.000 0.987 253 S HN 1.270 nan 8.310 nan 0.000 0.552 254 A N 0.970 123.781 122.820 -0.015 0.000 1.930 254 A HA 0.217 4.537 4.320 -0.000 0.000 0.217 254 A C 2.330 179.913 177.584 -0.002 0.000 1.175 254 A CA 1.573 53.605 52.037 -0.008 0.000 0.627 254 A CB -1.625 17.371 19.000 -0.006 0.000 0.815 254 A HN 1.302 nan 8.150 nan 0.000 0.443 255 A N -0.138 122.681 122.820 -0.003 0.000 1.930 255 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 255 A C 1.820 179.408 177.584 0.007 0.000 1.175 255 A CA 1.496 53.535 52.037 0.003 0.000 0.627 255 A CB -0.495 18.505 19.000 -0.001 0.000 0.815 255 A HN 0.619 nan 8.150 nan 0.000 0.443 256 E N -0.532 119.670 120.200 0.003 0.000 2.267 256 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 256 E C 1.729 178.340 176.600 0.018 0.000 0.998 256 E CA 1.166 57.573 56.400 0.012 0.000 0.830 256 E CB -0.104 29.607 29.700 0.018 0.000 0.751 256 E HN 0.468 nan 8.360 nan 0.000 0.491 257 V N 0.329 120.251 119.914 0.013 0.000 2.436 257 V HA -0.170 3.950 4.120 -0.000 0.000 0.240 257 V C 2.383 178.489 176.094 0.020 0.000 1.040 257 V CA 1.490 63.799 62.300 0.015 0.000 1.052 257 V CB -0.070 31.756 31.823 0.006 0.000 0.707 257 V HN 0.331 nan 8.190 nan 0.000 0.469 258 S N 0.227 115.936 115.700 0.017 0.000 2.383 258 S HA -0.273 4.197 4.470 -0.000 0.000 0.229 258 S C 1.602 176.221 174.600 0.033 0.000 1.030 258 S CA 1.775 59.987 58.200 0.019 0.000 1.002 258 S CB -0.638 62.571 63.200 0.014 0.000 0.829 258 S HN 0.560 nan 8.310 nan 0.000 0.467 259 D N 1.391 121.813 120.400 0.037 0.000 2.221 259 D HA -0.046 4.594 4.640 -0.000 0.000 0.204 259 D C 2.014 178.369 176.300 0.091 0.000 0.982 259 D CA 1.002 55.035 54.000 0.056 0.000 0.857 259 D CB -0.404 40.420 40.800 0.040 0.000 0.934 259 D HN 0.406 nan 8.370 nan 0.000 0.475 260 V N 0.368 120.328 119.914 0.078 0.000 2.379 260 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 260 V C 2.649 178.822 176.094 0.131 0.000 1.044 260 V CA 0.757 63.127 62.300 0.116 0.000 1.036 260 V CB -0.349 31.518 31.823 0.074 0.000 0.664 260 V HN 0.050 nan 8.190 nan 0.000 0.453 261 V N -0.029 119.925 119.914 0.068 0.000 2.287 261 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 261 V C 2.319 178.426 176.094 0.021 0.000 1.053 261 V CA 2.015 64.333 62.300 0.031 0.000 1.027 261 V CB -0.569 31.255 31.823 0.001 0.000 0.646 261 V HN 0.394 nan 8.190 nan 0.000 0.447 262 I N -0.631 119.962 120.570 0.039 0.000 2.179 262 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 262 I C 2.166 178.325 176.117 0.070 0.000 1.088 262 I CA 1.528 62.847 61.300 0.031 0.000 1.357 262 I CB -0.798 37.235 38.000 0.056 0.000 1.051 262 I HN 0.340 nan 8.210 nan 0.000 0.409 263 F N 0.911 120.867 119.950 0.010 0.000 2.095 263 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 263 F C 2.215 178.028 175.800 0.022 0.000 1.104 263 F CA 1.686 59.698 58.000 0.020 0.000 1.232 263 F CB -0.474 38.537 39.000 0.018 0.000 0.987 263 F HN -0.044 nan 8.300 nan 0.000 0.475 264 L N -0.755 120.403 121.223 -0.108 0.000 2.191 264 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 264 L C 2.336 179.089 176.870 -0.196 0.000 1.103 264 L CA 0.981 55.703 54.840 -0.197 0.000 0.769 264 L CB -0.891 41.154 42.059 -0.023 0.000 0.908 264 L HN 0.287 nan 8.230 nan 0.000 0.438 265 C N -0.749 118.471 119.300 -0.133 0.000 2.539 265 C HA 0.029 4.489 4.460 -0.000 0.000 0.268 265 C C 1.880 176.837 174.990 -0.056 0.000 1.395 265 C CA -0.182 58.788 59.018 -0.080 0.000 1.757 265 C CB -0.990 26.696 27.740 -0.090 0.000 1.851 265 C HN 0.561 nan 8.230 nan 0.000 0.545 266 S N 1.266 116.880 115.700 -0.143 0.000 2.593 266 S HA 0.158 4.628 4.470 -0.000 0.000 0.269 266 S C 1.202 175.713 174.600 -0.148 0.000 1.334 266 S CA 0.364 58.497 58.200 -0.110 0.000 1.015 266 S CB 0.901 64.024 63.200 -0.129 0.000 0.912 266 S HN 0.573 nan 8.310 nan 0.000 0.541 267 S N 1.596 117.249 115.700 -0.077 0.000 2.442 267 S HA -0.101 4.368 4.470 -0.000 0.000 0.236 267 S C 1.378 175.938 174.600 -0.067 0.000 1.007 267 S CA 0.715 58.879 58.200 -0.060 0.000 0.965 267 S CB -0.569 62.610 63.200 -0.035 0.000 0.773 267 S HN 0.796 nan 8.310 nan 0.000 0.504 268 K N 1.296 121.640 120.400 -0.092 0.000 2.283 268 K HA 0.165 4.485 4.320 -0.000 0.000 0.202 268 K C 1.686 178.222 176.600 -0.107 0.000 1.048 268 K CA 0.944 57.207 56.287 -0.040 0.000 0.948 268 K CB -0.248 32.302 32.500 0.084 0.000 0.742 268 K HN 0.524 nan 8.250 nan 0.000 0.458 269 A N 1.746 124.370 122.820 -0.327 0.000 2.415 269 A HA 0.001 4.321 4.320 -0.000 0.000 0.248 269 A C 1.488 179.017 177.584 -0.093 0.000 1.299 269 A CA -0.150 51.707 52.037 -0.301 0.000 0.899 269 A CB -0.305 18.299 19.000 -0.660 0.000 0.997 269 A HN 0.293 nan 8.150 nan 0.000 0.506 270 K N -1.579 118.802 120.400 -0.032 0.000 2.442 270 K HA -0.153 4.167 4.320 -0.000 0.000 0.198 270 K C 1.111 177.765 176.600 0.091 0.000 1.044 270 K CA 1.362 57.664 56.287 0.025 0.000 0.948 270 K CB -0.378 32.144 32.500 0.037 0.000 0.762 270 K HN 0.428 nan 8.250 nan 0.000 0.472 271 Y N 1.610 121.907 120.300 -0.006 0.000 2.457 271 Y HA 0.328 4.878 4.550 -0.000 0.000 0.263 271 Y C 0.071 175.979 175.900 0.013 0.000 1.164 271 Y CA -0.830 57.276 58.100 0.010 0.000 1.274 271 Y CB 0.456 38.927 38.460 0.019 0.000 1.097 271 Y HN -0.090 nan 8.280 nan 0.000 0.523 272 I N 0.962 121.561 120.570 0.049 0.000 2.312 272 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 272 I C 0.149 176.242 176.117 -0.040 0.000 1.031 272 I CA 0.012 61.321 61.300 0.016 0.000 1.293 272 I CB 1.090 39.119 38.000 0.048 0.000 1.403 272 I HN -0.069 nan 8.210 nan 0.000 0.484 273 T N 3.431 117.948 114.554 -0.062 0.000 2.889 273 T HA 0.530 4.880 4.350 -0.000 0.000 0.315 273 T C 0.391 175.063 174.700 -0.046 0.000 1.291 273 T CA 0.290 62.355 62.100 -0.059 0.000 1.028 273 T CB 1.539 70.360 68.868 -0.079 0.000 1.235 273 T HN 0.930 nan 8.240 nan 0.000 0.491 274 G N 2.087 110.865 108.800 -0.036 0.000 2.153 274 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.252 274 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.252 274 G C 0.214 175.103 174.900 -0.017 0.000 0.994 274 G CA 1.030 46.113 45.100 -0.028 0.000 0.698 274 G HN 1.463 nan 8.290 nan 0.000 0.521 275 T N -2.626 111.921 114.554 -0.011 0.000 2.885 275 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 275 T C -0.057 174.645 174.700 0.003 0.000 1.019 275 T CA -0.327 61.773 62.100 0.001 0.000 1.010 275 T CB 2.413 71.290 68.868 0.015 0.000 1.022 275 T HN 0.615 nan 8.240 nan 0.000 0.466 276 C N 3.167 122.469 119.300 0.003 0.000 2.322 276 C HA 0.697 5.157 4.460 -0.000 0.000 0.324 276 C C 0.027 175.024 174.990 0.012 0.000 1.284 276 C CA -0.690 58.330 59.018 0.002 0.000 1.606 276 C CB 0.347 28.082 27.740 -0.007 0.000 2.251 276 C HN 0.813 nan 8.230 nan 0.000 0.502 277 V N 4.724 124.649 119.914 0.019 0.000 2.347 277 V HA 0.289 4.408 4.120 -0.000 0.000 0.280 277 V C 0.157 176.263 176.094 0.019 0.000 1.021 277 V CA -0.527 61.789 62.300 0.027 0.000 0.847 277 V CB 0.991 32.843 31.823 0.048 0.000 0.990 277 V HN 0.789 nan 8.190 nan 0.000 0.444 278 K N 3.226 123.634 120.400 0.014 0.000 2.298 278 K HA 0.510 4.829 4.320 -0.000 0.000 0.280 278 K C -0.643 175.967 176.600 0.015 0.000 1.032 278 K CA -0.277 56.017 56.287 0.012 0.000 0.958 278 K CB 1.448 33.953 32.500 0.008 0.000 0.978 278 K HN 0.467 nan 8.250 nan 0.000 0.472 279 V N 4.126 124.051 119.914 0.018 0.000 2.383 279 V HA 0.053 4.173 4.120 -0.000 0.000 0.261 279 V C -0.521 175.588 176.094 0.024 0.000 0.987 279 V CA -0.501 61.811 62.300 0.020 0.000 0.853 279 V CB 0.494 32.329 31.823 0.021 0.000 1.095 279 V HN 0.908 nan 8.190 nan 0.000 0.461 280 D N 1.242 121.659 120.400 0.029 0.000 2.527 280 D HA 0.172 4.812 4.640 -0.000 0.000 0.224 280 D C 1.375 177.704 176.300 0.048 0.000 1.217 280 D CA 0.362 54.393 54.000 0.053 0.000 0.819 280 D CB 0.677 41.528 40.800 0.084 0.000 1.061 280 D HN 0.594 nan 8.370 nan 0.000 0.515 281 G N 0.501 109.305 108.800 0.006 0.000 2.203 281 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.263 281 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.263 281 G C 1.261 176.139 174.900 -0.038 0.000 1.012 281 G CA 0.735 45.805 45.100 -0.049 0.000 0.749 281 G HN 1.449 nan 8.290 nan 0.000 0.512 282 G N -1.942 106.863 108.800 0.008 0.000 2.159 282 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 282 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 282 G C 0.937 175.898 174.900 0.101 0.000 0.977 282 G CA 1.135 46.249 45.100 0.023 0.000 0.652 282 G HN 1.337 nan 8.290 nan 0.000 0.531 283 Y N 2.634 122.910 120.300 -0.040 0.000 2.207 283 Y HA -0.146 4.404 4.550 -0.000 0.000 0.287 283 Y C 2.818 178.706 175.900 -0.020 0.000 1.156 283 Y CA 2.118 60.201 58.100 -0.028 0.000 1.182 283 Y CB -0.538 37.905 38.460 -0.028 0.000 0.979 283 Y HN 0.617 nan 8.280 nan 0.000 0.521 284 S N -0.859 114.822 115.700 -0.033 0.000 2.547 284 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 284 S C 1.702 176.254 174.600 -0.079 0.000 0.980 284 S CA 0.934 59.063 58.200 -0.118 0.000 0.941 284 S CB -0.781 62.381 63.200 -0.064 0.000 0.763 284 S HN 0.481 nan 8.310 nan 0.000 0.532 285 L N 1.963 123.167 121.223 -0.031 0.000 2.558 285 L HA 0.148 4.488 4.340 -0.000 0.000 0.225 285 L C 1.397 178.258 176.870 -0.016 0.000 1.128 285 L CA 0.293 55.122 54.840 -0.019 0.000 0.868 285 L CB -0.732 41.325 42.059 -0.002 0.000 1.006 285 L HN 0.434 nan 8.230 nan 0.000 0.454 286 T N -0.601 113.940 114.554 -0.021 0.000 2.874 286 T HA 0.533 4.882 4.350 -0.000 0.000 0.281 286 T C 0.037 174.715 174.700 -0.037 0.000 0.994 286 T CA -0.750 61.349 62.100 -0.001 0.000 1.015 286 T CB 1.655 70.566 68.868 0.073 0.000 1.028 286 T HN 0.313 nan 8.240 nan 0.000 0.523 287 R N 0.041 120.534 120.500 -0.011 0.000 2.836 287 R HA 0.800 5.139 4.340 -0.000 0.000 0.269 287 R C -0.377 175.925 176.300 0.003 0.000 1.010 287 R CA -1.286 54.804 56.100 -0.016 0.000 0.930 287 R CB 1.241 31.534 30.300 -0.010 0.000 1.218 287 R HN 0.778 nan 8.270 nan 0.000 0.473 288 A N 0.000 122.821 122.820 0.002 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.046 52.037 0.015 0.000 0.836 288 A CB 0.000 19.008 19.000 0.013 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486