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 2bfa_1_B DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPXX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRXXXXX XXXXXGDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVDDMPP AVWEGHRSKV 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 0.000 175.942 176.094 -0.253 0.000 1.182 6 V CA 0.000 62.169 62.300 -0.218 0.000 1.235 6 V CB 0.000 31.705 31.823 -0.197 0.000 1.184 7 P HA 0.583 nan 4.420 nan 0.000 0.276 7 P C -0.954 176.236 177.300 -0.184 0.000 1.252 7 P CA -0.291 62.645 63.100 -0.273 0.000 0.802 7 P CB 1.818 33.252 31.700 -0.443 0.000 1.035 8 V N 0.355 120.260 119.914 -0.016 0.000 2.604 8 V HA 0.654 4.774 4.120 0.000 0.000 0.305 8 V C 0.002 176.197 176.094 0.169 0.000 1.043 8 V CA -0.731 61.559 62.300 -0.018 0.000 0.888 8 V CB 1.510 33.317 31.823 -0.027 0.000 0.995 8 V HN 0.849 nan 8.190 nan 0.000 0.429 9 A N 4.480 127.374 122.820 0.124 0.000 2.343 9 A HA 0.856 5.176 4.320 0.000 0.000 0.316 9 A C -1.210 176.434 177.584 0.101 0.000 1.104 9 A CA -0.543 51.534 52.037 0.066 0.000 0.768 9 A CB 1.368 20.274 19.000 -0.157 0.000 1.213 9 A HN 0.857 nan 8.150 nan 0.000 0.456 10 L N 3.716 125.013 121.223 0.124 0.000 2.265 10 L HA 0.664 5.004 4.340 0.000 0.000 0.289 10 L C -1.098 175.828 176.870 0.093 0.000 1.033 10 L CA -0.170 54.755 54.840 0.140 0.000 0.814 10 L CB 1.290 43.448 42.059 0.166 0.000 1.203 10 L HN 0.354 nan 8.230 nan 0.000 0.423 11 V N 4.161 124.139 119.914 0.108 0.000 2.350 11 V HA 0.429 4.549 4.120 0.000 0.000 0.285 11 V C 0.434 176.618 176.094 0.150 0.000 1.014 11 V CA -0.391 61.963 62.300 0.090 0.000 0.831 11 V CB 1.398 33.264 31.823 0.071 0.000 1.000 11 V HN 0.878 nan 8.190 nan 0.000 0.433 12 T N 0.955 115.578 114.554 0.115 0.000 2.913 12 T HA 0.493 4.843 4.350 0.000 0.000 0.297 12 T C 1.065 175.931 174.700 0.276 0.000 1.029 12 T CA 0.371 62.572 62.100 0.168 0.000 1.104 12 T CB 1.272 70.092 68.868 -0.079 0.000 0.964 12 T HN 1.892 nan 8.240 nan 0.000 0.532 13 G N 1.251 110.362 108.800 0.519 0.000 2.371 13 G HA2 -0.020 3.940 3.960 0.000 0.000 0.299 13 G HA3 -0.020 3.940 3.960 0.000 0.000 0.299 13 G C 0.694 175.706 174.900 0.188 0.000 1.014 13 G CA 0.020 45.299 45.100 0.298 0.000 1.097 13 G HN 1.540 nan 8.290 nan 0.000 0.512 14 A N -0.839 122.090 122.820 0.181 0.000 2.275 14 A HA 0.684 5.005 4.320 0.000 0.000 0.212 14 A C 2.439 180.072 177.584 0.081 0.000 1.201 14 A CA 1.334 53.443 52.037 0.120 0.000 0.843 14 A CB -0.157 18.918 19.000 0.125 0.000 0.873 14 A HN 1.760 nan 8.150 nan 0.000 0.492 15 A N 0.587 123.456 122.820 0.081 0.000 1.877 15 A HA 0.027 4.347 4.320 0.000 0.000 0.216 15 A C 1.293 178.891 177.584 0.024 0.000 1.186 15 A CA 1.483 53.539 52.037 0.032 0.000 0.620 15 A CB -0.083 18.931 19.000 0.023 0.000 0.822 15 A HN 0.559 nan 8.150 nan 0.000 0.443 16 K N -3.169 117.256 120.400 0.042 0.000 2.283 16 K HA 0.643 4.963 4.320 0.000 0.000 0.257 16 K C 0.006 176.630 176.600 0.040 0.000 1.066 16 K CA -1.058 55.249 56.287 0.034 0.000 0.891 16 K CB 1.252 33.771 32.500 0.032 0.000 1.438 16 K HN 0.162 nan 8.250 nan 0.000 0.464 17 R N -0.479 120.041 120.500 0.034 0.000 3.682 17 R HA -0.288 4.052 4.340 0.000 0.000 0.519 17 R C 1.647 177.967 176.300 0.032 0.000 0.241 17 R CA 1.682 57.802 56.100 0.034 0.000 1.619 17 R CB -1.751 28.572 30.300 0.038 0.000 0.923 17 R HN 0.580 nan 8.270 nan 0.000 0.598 18 L N 0.167 121.409 121.223 0.032 0.000 2.083 18 L HA -0.136 4.204 4.340 0.000 0.000 0.209 18 L C 2.578 179.468 176.870 0.033 0.000 1.083 18 L CA 1.930 56.787 54.840 0.028 0.000 0.752 18 L CB -1.016 41.056 42.059 0.021 0.000 0.899 18 L HN 0.863 nan 8.230 nan 0.000 0.433 19 G N -0.075 108.752 108.800 0.045 0.000 2.446 19 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 19 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 19 G C 1.780 176.709 174.900 0.048 0.000 1.168 19 G CA 0.788 45.922 45.100 0.056 0.000 0.771 19 G HN 0.279 nan 8.290 nan 0.000 0.551 20 R N 0.218 120.743 120.500 0.041 0.000 2.073 20 R HA -0.064 4.277 4.340 0.000 0.000 0.234 20 R C 2.685 179.000 176.300 0.025 0.000 1.134 20 R CA 1.806 57.924 56.100 0.030 0.000 0.952 20 R CB -0.680 29.632 30.300 0.020 0.000 0.850 20 R HN 0.337 nan 8.270 nan 0.000 0.433 21 S N 0.386 116.101 115.700 0.025 0.000 2.370 21 S HA -0.128 4.342 4.470 0.000 0.000 0.226 21 S C 1.974 176.589 174.600 0.025 0.000 1.033 21 S CA 1.445 59.660 58.200 0.024 0.000 1.011 21 S CB -0.208 63.006 63.200 0.024 0.000 0.852 21 S HN 0.380 nan 8.310 nan 0.000 0.457 22 I N 1.270 121.853 120.570 0.022 0.000 2.179 22 I HA -0.163 4.007 4.170 0.000 0.000 0.242 22 I C 2.752 178.874 176.117 0.007 0.000 1.088 22 I CA 1.096 62.402 61.300 0.010 0.000 1.357 22 I CB -0.539 37.464 38.000 0.004 0.000 1.051 22 I HN 0.362 nan 8.210 nan 0.000 0.409 23 A N 0.505 123.339 122.820 0.023 0.000 1.883 23 A HA -0.249 4.071 4.320 0.000 0.000 0.217 23 A C 2.205 179.826 177.584 0.063 0.000 1.186 23 A CA 1.865 53.925 52.037 0.038 0.000 0.624 23 A CB -0.651 18.378 19.000 0.048 0.000 0.822 23 A HN 0.442 nan 8.150 nan 0.000 0.444 24 E N -0.777 119.450 120.200 0.046 0.000 2.077 24 E HA -0.116 4.234 4.350 0.000 0.000 0.193 24 E C 2.176 178.833 176.600 0.095 0.000 0.989 24 E CA 0.800 57.235 56.400 0.058 0.000 0.800 24 E CB -0.414 29.302 29.700 0.027 0.000 0.746 24 E HN 0.612 nan 8.360 nan 0.000 0.452 25 G N 1.244 110.081 108.800 0.062 0.000 2.446 25 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 25 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 25 G C 1.571 176.514 174.900 0.071 0.000 1.168 25 G CA 0.652 45.787 45.100 0.060 0.000 0.771 25 G HN 0.089 nan 8.290 nan 0.000 0.551 26 L N -0.645 120.598 121.223 0.034 0.000 2.093 26 L HA -0.063 4.277 4.340 0.000 0.000 0.208 26 L C 2.670 179.646 176.870 0.176 0.000 1.085 26 L CA 1.147 55.984 54.840 -0.004 0.000 0.755 26 L CB -0.522 41.389 42.059 -0.246 0.000 0.904 26 L HN 0.302 nan 8.230 nan 0.000 0.435 27 H N 0.541 119.653 119.070 0.070 0.000 2.387 27 H HA -0.146 4.410 4.556 0.000 0.000 0.299 27 H C 2.063 177.435 175.328 0.073 0.000 1.090 27 H CA 1.549 57.643 56.048 0.077 0.000 1.332 27 H CB 0.363 30.153 29.762 0.047 0.000 1.386 27 H HN 0.328 nan 8.280 nan 0.000 0.516 28 A N 0.880 123.807 122.820 0.179 0.000 2.070 28 A HA -0.102 4.218 4.320 0.000 0.000 0.220 28 A C 2.042 179.660 177.584 0.055 0.000 1.159 28 A CA 1.246 53.349 52.037 0.111 0.000 0.656 28 A CB -0.088 18.976 19.000 0.107 0.000 0.800 28 A HN 0.376 nan 8.150 nan 0.000 0.453 29 E N -1.503 118.753 120.200 0.092 0.000 2.479 29 E HA 0.200 4.550 4.350 0.000 0.000 0.193 29 E C 1.223 177.818 176.600 -0.010 0.000 1.049 29 E CA 0.719 57.175 56.400 0.094 0.000 0.870 29 E CB 0.168 29.999 29.700 0.219 0.000 0.944 29 E HN 0.765 nan 8.360 nan 0.000 0.492 30 G N 0.553 109.305 108.800 -0.079 0.000 2.192 30 G HA2 -0.242 3.719 3.960 0.000 0.000 0.193 30 G HA3 -0.242 3.719 3.960 0.000 0.000 0.193 30 G C -0.131 174.601 174.900 -0.279 0.000 0.999 30 G CA -0.426 44.546 45.100 -0.214 0.000 0.659 30 G HN 0.188 nan 8.290 nan 0.000 0.503 31 Y N 1.513 121.683 120.300 -0.216 0.000 2.346 31 Y HA 0.523 5.073 4.550 0.000 0.000 0.330 31 Y C 1.044 176.768 175.900 -0.293 0.000 1.178 31 Y CA 0.446 58.416 58.100 -0.218 0.000 1.331 31 Y CB 1.088 39.472 38.460 -0.127 0.000 1.253 31 Y HN 0.428 nan 8.280 nan 0.000 0.529 32 A N 3.034 125.686 122.820 -0.281 0.000 2.363 32 A HA 0.619 4.939 4.320 0.000 0.000 0.270 32 A C -0.935 176.427 177.584 -0.369 0.000 1.121 32 A CA -0.530 51.183 52.037 -0.540 0.000 0.800 32 A CB 0.260 18.411 19.000 -1.415 0.000 1.052 32 A HN 0.528 nan 8.150 nan 0.000 0.493 33 V N 1.937 121.801 119.914 -0.082 0.000 2.487 33 V HA 0.292 4.412 4.120 0.000 0.000 0.298 33 V C -0.204 176.080 176.094 0.317 0.000 1.028 33 V CA -0.703 61.669 62.300 0.120 0.000 0.860 33 V CB 1.366 33.282 31.823 0.156 0.000 0.991 33 V HN 1.019 nan 8.190 nan 0.000 0.427 34 C N 7.600 127.102 119.300 0.338 0.000 2.200 34 C HA 0.553 5.013 4.460 0.000 0.000 0.328 34 C C 0.195 175.322 174.990 0.227 0.000 1.148 34 C CA -0.676 58.541 59.018 0.331 0.000 1.624 34 C CB -1.565 26.371 27.740 0.327 0.000 2.167 34 C HN 0.793 nan 8.230 nan 0.000 0.484 35 L N 7.874 129.217 121.223 0.199 0.000 2.283 35 L HA 0.327 4.667 4.340 0.000 0.000 0.287 35 L C 0.967 177.980 176.870 0.238 0.000 1.073 35 L CA 0.076 55.026 54.840 0.184 0.000 0.822 35 L CB -0.100 42.034 42.059 0.126 0.000 1.186 35 L HN 0.711 nan 8.230 nan 0.000 0.436 36 H N 4.808 123.979 119.070 0.169 0.000 2.505 36 H HA 0.392 4.948 4.556 0.000 0.000 0.351 36 H C -1.326 174.157 175.328 0.259 0.000 1.151 36 H CA -0.285 55.866 56.048 0.171 0.000 1.339 36 H CB 1.540 31.363 29.762 0.101 0.000 1.483 36 H HN 0.578 nan 8.280 nan 0.000 0.558 37 Y N 1.506 121.236 120.300 -0.949 0.000 2.641 37 Y HA 0.230 4.780 4.550 0.000 0.000 0.333 37 Y C -0.201 175.415 175.900 -0.473 0.000 1.174 37 Y CA -0.882 56.891 58.100 -0.546 0.000 1.057 37 Y CB 0.832 39.179 38.460 -0.188 0.000 1.322 37 Y HN 0.725 nan 8.280 nan 0.000 0.457 38 H N 0.964 119.890 119.070 -0.240 0.000 2.311 38 H HA 0.433 4.989 4.556 0.000 0.000 0.289 38 H C 0.768 176.107 175.328 0.019 0.000 1.022 38 H CA 0.184 56.141 56.048 -0.153 0.000 1.416 38 H CB 0.730 30.506 29.762 0.024 0.000 1.480 38 H HN 0.770 nan 8.280 nan 0.000 0.609 39 R N 0.222 120.708 120.500 -0.023 0.000 2.307 39 R HA 0.205 4.545 4.340 0.000 0.000 0.200 39 R C 0.369 176.712 176.300 0.072 0.000 0.893 39 R CA 0.137 56.191 56.100 -0.076 0.000 1.042 39 R CB 0.797 31.008 30.300 -0.147 0.000 1.059 39 R HN 0.009 nan 8.270 nan 0.000 0.530 40 S N 1.489 117.278 115.700 0.148 0.000 3.513 40 S HA 0.222 4.692 4.470 0.000 0.000 0.209 40 S C 1.000 175.520 174.600 -0.133 0.000 1.446 40 S CA -0.253 57.971 58.200 0.039 0.000 1.150 40 S CB 0.949 64.172 63.200 0.038 0.000 1.266 40 S HN 0.314 nan 8.310 nan 0.000 0.502 41 A N 2.120 124.843 122.820 -0.162 0.000 1.902 41 A HA -0.001 4.319 4.320 0.000 0.000 0.217 41 A C 2.325 179.690 177.584 -0.366 0.000 1.181 41 A CA 1.655 53.383 52.037 -0.515 0.000 0.623 41 A CB -0.915 18.008 19.000 -0.129 0.000 0.818 41 A HN 0.684 nan 8.150 nan 0.000 0.443 42 A N -0.137 122.574 122.820 -0.182 0.000 1.865 42 A HA -0.180 4.140 4.320 0.000 0.000 0.217 42 A C 1.900 179.405 177.584 -0.132 0.000 1.191 42 A CA 2.045 54.005 52.037 -0.128 0.000 0.623 42 A CB -0.625 18.330 19.000 -0.075 0.000 0.826 42 A HN 0.510 nan 8.150 nan 0.000 0.444 43 E N -0.012 120.117 120.200 -0.119 0.000 2.077 43 E HA -0.027 4.323 4.350 0.000 0.000 0.193 43 E C 2.233 178.761 176.600 -0.121 0.000 0.989 43 E CA 1.343 57.688 56.400 -0.092 0.000 0.800 43 E CB -0.444 29.223 29.700 -0.056 0.000 0.746 43 E HN 0.589 nan 8.360 nan 0.000 0.452 44 A N 1.284 123.979 122.820 -0.207 0.000 1.877 44 A HA -0.216 4.104 4.320 0.000 0.000 0.216 44 A C 1.875 179.346 177.584 -0.188 0.000 1.186 44 A CA 1.663 53.563 52.037 -0.227 0.000 0.620 44 A CB -0.533 18.188 19.000 -0.465 0.000 0.822 44 A HN 0.153 nan 8.150 nan 0.000 0.443 45 N N 0.423 118.987 118.700 -0.228 0.000 2.166 45 N HA -0.091 4.649 4.740 0.000 0.000 0.186 45 N C 1.847 177.304 175.510 -0.088 0.000 1.019 45 N CA 1.457 54.422 53.050 -0.142 0.000 0.856 45 N CB -0.542 37.861 38.487 -0.140 0.000 0.993 45 N HN 0.481 nan 8.380 nan 0.000 0.426 46 A N 0.921 123.689 122.820 -0.087 0.000 1.933 46 A HA -0.078 4.242 4.320 0.000 0.000 0.218 46 A C 2.211 179.763 177.584 -0.054 0.000 1.175 46 A CA 0.874 52.875 52.037 -0.060 0.000 0.628 46 A CB -0.577 18.390 19.000 -0.055 0.000 0.814 46 A HN 0.225 nan 8.150 nan 0.000 0.444 47 L N -0.448 120.740 121.223 -0.059 0.000 2.056 47 L HA -0.046 4.294 4.340 0.000 0.000 0.207 47 L C 2.552 179.388 176.870 -0.055 0.000 1.078 47 L CA 2.460 57.267 54.840 -0.054 0.000 0.749 47 L CB -0.816 41.217 42.059 -0.043 0.000 0.901 47 L HN 0.321 nan 8.230 nan 0.000 0.433 48 S N -0.761 114.915 115.700 -0.041 0.000 2.356 48 S HA -0.185 4.285 4.470 0.000 0.000 0.223 48 S C 2.167 176.758 174.600 -0.015 0.000 1.032 48 S CA 1.285 59.476 58.200 -0.015 0.000 1.005 48 S CB -0.470 62.725 63.200 -0.008 0.000 0.867 48 S HN 0.663 nan 8.310 nan 0.000 0.449 49 A N 0.464 123.270 122.820 -0.024 0.000 1.883 49 A HA -0.094 4.226 4.320 0.000 0.000 0.217 49 A C 2.386 179.958 177.584 -0.020 0.000 1.186 49 A CA 2.380 54.408 52.037 -0.015 0.000 0.624 49 A CB -1.627 17.361 19.000 -0.020 0.000 0.822 49 A HN 0.577 nan 8.150 nan 0.000 0.444 50 T N 0.554 115.085 114.554 -0.039 0.000 2.652 50 T HA -0.115 4.235 4.350 0.000 0.000 0.267 50 T C 1.836 176.491 174.700 -0.075 0.000 1.039 50 T CA 1.610 63.681 62.100 -0.048 0.000 1.153 50 T CB -0.433 68.400 68.868 -0.058 0.000 0.863 50 T HN 0.380 nan 8.240 nan 0.000 0.428 51 L N 1.028 122.166 121.223 -0.142 0.000 2.017 51 L HA -0.102 4.238 4.340 0.000 0.000 0.208 51 L C 2.659 179.504 176.870 -0.042 0.000 1.073 51 L CA 1.016 55.679 54.840 -0.296 0.000 0.745 51 L CB -0.665 41.103 42.059 -0.485 0.000 0.894 51 L HN 0.213 nan 8.230 nan 0.000 0.432 52 N N 0.427 119.145 118.700 0.029 0.000 2.166 52 N HA -0.162 4.578 4.740 0.000 0.000 0.186 52 N C 1.876 177.435 175.510 0.082 0.000 1.019 52 N CA 1.593 54.702 53.050 0.098 0.000 0.856 52 N CB -0.209 38.331 38.487 0.088 0.000 0.993 52 N HN 0.328 nan 8.380 nan 0.000 0.426 53 A N 1.392 124.239 122.820 0.045 0.000 1.933 53 A HA -0.093 4.227 4.320 0.000 0.000 0.218 53 A C 2.261 179.878 177.584 0.055 0.000 1.175 53 A CA 1.073 53.135 52.037 0.041 0.000 0.628 53 A CB -0.346 18.666 19.000 0.021 0.000 0.814 53 A HN 0.239 nan 8.150 nan 0.000 0.444 54 R N -1.703 118.835 120.500 0.064 0.000 2.115 54 R HA 0.066 4.407 4.340 0.000 0.000 0.230 54 R C 0.723 177.102 176.300 0.132 0.000 1.111 54 R CA 1.089 57.248 56.100 0.099 0.000 0.976 54 R CB 0.022 30.399 30.300 0.129 0.000 0.870 54 R HN 0.358 nan 8.270 nan 0.000 0.445 55 R N 0.216 120.815 120.500 0.165 0.000 2.585 55 R HA 0.232 4.572 4.340 0.000 0.000 0.288 55 R C -2.855 173.538 176.300 0.156 0.000 1.194 55 R CA -1.884 54.305 56.100 0.147 0.000 1.006 55 R CB 1.744 32.132 30.300 0.145 0.000 1.229 55 R HN -0.165 nan 8.270 nan 0.000 0.412 56 P HA -0.025 nan 4.420 nan 0.000 0.264 56 P C -0.551 176.859 177.300 0.184 0.000 1.183 56 P CA 0.451 63.629 63.100 0.130 0.000 0.763 56 P CB 0.457 32.215 31.700 0.097 0.000 0.807 57 N N 1.334 120.172 118.700 0.231 0.000 2.727 57 N HA -0.191 4.549 4.740 0.000 0.000 0.249 57 N C 0.047 175.860 175.510 0.504 0.000 1.048 57 N CA 1.191 54.464 53.050 0.372 0.000 0.714 57 N CB -1.489 37.209 38.487 0.352 0.000 0.959 57 N HN 0.347 nan 8.380 nan 0.000 0.544 58 S N -2.123 113.814 115.700 0.395 0.000 2.629 58 S HA 0.698 5.168 4.470 0.000 0.000 0.236 58 S C 0.238 175.078 174.600 0.400 0.000 1.010 58 S CA 0.239 58.633 58.200 0.323 0.000 0.981 58 S CB 0.811 64.194 63.200 0.305 0.000 0.919 58 S HN 0.848 nan 8.310 nan 0.000 0.514 59 A N 1.292 124.409 122.820 0.495 0.000 2.577 59 A HA 0.735 5.055 4.320 0.000 0.000 0.297 59 A C -0.906 176.835 177.584 0.262 0.000 1.060 59 A CA -0.941 51.333 52.037 0.395 0.000 0.697 59 A CB 0.811 19.925 19.000 0.191 0.000 1.281 59 A HN 0.943 nan 8.150 nan 0.000 0.402 60 I N -1.140 119.550 120.570 0.199 0.000 3.191 60 I HA 0.969 5.139 4.170 0.000 0.000 0.313 60 I C -0.384 175.762 176.117 0.047 0.000 1.193 60 I CA -0.733 60.545 61.300 -0.037 0.000 0.968 60 I CB 2.527 40.297 38.000 -0.383 0.000 1.262 60 I HN 0.765 nan 8.210 nan 0.000 0.456 61 T N 0.565 115.137 114.554 0.031 0.000 2.893 61 T HA 0.816 5.166 4.350 0.000 0.000 0.293 61 T C -0.879 173.920 174.700 0.165 0.000 1.027 61 T CA -0.649 61.529 62.100 0.129 0.000 0.988 61 T CB 1.754 70.686 68.868 0.106 0.000 1.043 61 T HN 0.631 nan 8.240 nan 0.000 0.461 62 V N 2.349 122.385 119.914 0.204 0.000 2.709 62 V HA 0.580 4.700 4.120 0.000 0.000 0.308 62 V C -0.513 175.506 176.094 -0.125 0.000 1.062 62 V CA -0.932 61.426 62.300 0.097 0.000 0.901 62 V CB 1.804 33.684 31.823 0.095 0.000 1.003 62 V HN 0.994 nan 8.190 nan 0.000 0.425 63 Q N 2.305 121.913 119.800 -0.319 0.000 2.230 63 Q HA 0.827 5.167 4.340 0.000 0.000 0.253 63 Q C -0.707 175.152 176.000 -0.236 0.000 0.919 63 Q CA -0.310 55.046 55.803 -0.744 0.000 0.908 63 Q CB 1.966 30.308 28.738 -0.660 0.000 1.245 63 Q HN 1.124 nan 8.270 nan 0.000 0.437 64 A N 3.316 126.061 122.820 -0.126 0.000 2.547 64 A HA 0.221 4.541 4.320 0.000 0.000 0.300 64 A C -1.562 176.109 177.584 0.145 0.000 1.061 64 A CA -0.764 51.339 52.037 0.110 0.000 0.808 64 A CB 1.022 20.133 19.000 0.184 0.000 1.304 64 A HN 0.666 nan 8.150 nan 0.000 0.393 65 D N 2.335 122.744 120.400 0.014 0.000 2.339 65 D HA 0.356 4.996 4.640 0.000 0.000 0.256 65 D C 0.518 176.750 176.300 -0.114 0.000 1.214 65 D CA -0.012 53.811 54.000 -0.296 0.000 0.877 65 D CB 0.690 41.400 40.800 -0.151 0.000 1.111 65 D HN 0.426 nan 8.370 nan 0.000 0.478 66 L N 2.566 123.717 121.223 -0.120 0.000 2.629 66 L HA 0.100 4.440 4.340 0.000 0.000 0.230 66 L C 1.179 178.065 176.870 0.027 0.000 1.151 66 L CA -0.221 54.612 54.840 -0.012 0.000 0.924 66 L CB -0.102 41.947 42.059 -0.016 0.000 1.137 66 L HN 0.250 nan 8.230 nan 0.000 0.457 67 S N 0.541 116.240 115.700 -0.001 0.000 2.576 67 S HA 0.016 4.486 4.470 0.000 0.000 0.276 67 S C 0.711 175.370 174.600 0.098 0.000 1.339 67 S CA -0.468 57.768 58.200 0.060 0.000 1.039 67 S CB 0.568 63.802 63.200 0.057 0.000 0.902 67 S HN 0.295 nan 8.310 nan 0.000 0.516 68 N N 2.940 121.716 118.700 0.126 0.000 3.127 68 N HA 0.159 4.899 4.740 0.000 0.000 0.317 68 N C -0.550 175.031 175.510 0.118 0.000 1.242 68 N CA -0.089 53.048 53.050 0.145 0.000 1.203 68 N CB -0.870 37.701 38.487 0.141 0.000 1.462 68 N HN 0.505 nan 8.380 nan 0.000 0.546 69 V N -1.977 117.999 119.914 0.103 0.000 3.130 69 V HA 0.915 5.035 4.120 0.000 0.000 0.310 69 V C -0.109 176.029 176.094 0.073 0.000 1.158 69 V CA -1.484 60.866 62.300 0.083 0.000 1.029 69 V CB 1.209 33.077 31.823 0.075 0.000 1.057 69 V HN 0.195 nan 8.190 nan 0.000 0.436 70 A N 1.752 124.608 122.820 0.060 0.000 2.316 70 A HA 0.866 5.186 4.320 0.000 0.000 0.284 70 A C 0.464 178.074 177.584 0.043 0.000 1.115 70 A CA 0.277 52.343 52.037 0.048 0.000 0.812 70 A CB 0.588 19.612 19.000 0.040 0.000 1.064 70 A HN 1.765 nan 8.150 nan 0.000 0.489 71 T N -1.202 113.374 114.554 0.036 0.000 2.905 71 T HA 0.758 5.108 4.350 0.000 0.000 0.283 71 T C 0.156 174.873 174.700 0.027 0.000 1.031 71 T CA -0.144 61.978 62.100 0.036 0.000 1.002 71 T CB 1.209 70.101 68.868 0.040 0.000 1.200 71 T HN 1.546 nan 8.240 nan 0.000 0.560 72 A N 1.733 124.569 122.820 0.027 0.000 2.401 72 A HA 0.651 4.971 4.320 0.000 0.000 0.259 72 A C -1.984 175.609 177.584 0.015 0.000 1.103 72 A CA -1.056 50.993 52.037 0.020 0.000 0.789 72 A CB -1.094 17.919 19.000 0.021 0.000 1.035 72 A HN 0.781 nan 8.150 nan 0.000 0.491 82 P HA 0.343 nan 4.420 nan 0.000 0.267 82 P C -0.388 176.917 177.300 0.008 0.000 1.200 82 P CA -0.134 62.973 63.100 0.012 0.000 0.772 82 P CB 0.625 32.335 31.700 0.018 0.000 0.855 83 V N 2.814 122.732 119.914 0.007 0.000 2.383 83 V HA 0.247 4.367 4.120 0.000 0.000 0.275 83 V C 0.938 177.035 176.094 0.005 0.000 1.036 83 V CA -0.397 61.901 62.300 -0.003 0.000 0.889 83 V CB 0.755 32.573 31.823 -0.008 0.000 0.985 83 V HN 0.738 nan 8.190 nan 0.000 0.459 84 T N 2.354 116.906 114.554 -0.003 0.000 2.816 84 T HA 0.317 4.667 4.350 0.000 0.000 0.282 84 T C 1.035 175.741 174.700 0.010 0.000 0.993 84 T CA -0.461 61.647 62.100 0.015 0.000 0.994 84 T CB 1.084 69.963 68.868 0.017 0.000 1.025 84 T HN 0.357 nan 8.240 nan 0.000 0.529 85 L N 0.636 121.895 121.223 0.060 0.000 2.046 85 L HA 0.068 4.408 4.340 0.000 0.000 0.208 85 L C 2.076 178.974 176.870 0.046 0.000 1.077 85 L CA 1.692 56.598 54.840 0.110 0.000 0.747 85 L CB -1.442 40.770 42.059 0.256 0.000 0.896 85 L HN 0.771 nan 8.230 nan 0.000 0.432 86 F N 0.482 120.181 119.950 -0.418 0.000 2.046 86 F HA -0.242 4.285 4.527 0.000 0.000 0.297 86 F C 2.360 177.989 175.800 -0.284 0.000 1.123 86 F CA 2.265 59.819 58.000 -0.743 0.000 1.199 86 F CB -1.226 37.099 39.000 -1.125 0.000 0.972 86 F HN 0.132 nan 8.300 nan 0.000 0.474 87 T N 0.764 115.058 114.554 -0.433 0.000 2.635 87 T HA -0.278 4.072 4.350 0.000 0.000 0.267 87 T C 2.121 176.667 174.700 -0.256 0.000 1.040 87 T CA 2.118 63.970 62.100 -0.414 0.000 1.156 87 T CB -0.388 68.354 68.868 -0.210 0.000 0.863 87 T HN 0.209 nan 8.240 nan 0.000 0.430 88 R N -0.238 120.185 120.500 -0.130 0.000 2.105 88 R HA -0.070 4.270 4.340 0.000 0.000 0.239 88 R C 2.721 178.997 176.300 -0.040 0.000 1.135 88 R CA 1.436 57.504 56.100 -0.055 0.000 0.967 88 R CB -0.578 29.720 30.300 -0.003 0.000 0.861 88 R HN 0.422 nan 8.270 nan 0.000 0.442 89 C N -0.869 118.411 119.300 -0.033 0.000 2.466 89 C HA 0.069 4.529 4.460 0.000 0.000 0.278 89 C C 2.810 177.788 174.990 -0.020 0.000 1.288 89 C CA 0.511 59.548 59.018 0.031 0.000 1.722 89 C CB -0.795 27.059 27.740 0.190 0.000 2.017 89 C HN 0.606 nan 8.230 nan 0.000 0.488 90 A N 0.817 123.530 122.820 -0.179 0.000 1.902 90 A HA -0.216 4.104 4.320 0.000 0.000 0.217 90 A C 1.995 179.530 177.584 -0.081 0.000 1.181 90 A CA 1.724 53.650 52.037 -0.186 0.000 0.623 90 A CB -0.582 18.137 19.000 -0.467 0.000 0.818 90 A HN 0.717 nan 8.150 nan 0.000 0.443 91 E N -0.502 119.643 120.200 -0.092 0.000 2.153 91 E HA -0.139 4.211 4.350 0.000 0.000 0.194 91 E C 1.864 178.473 176.600 0.014 0.000 0.988 91 E CA 0.644 57.023 56.400 -0.036 0.000 0.811 91 E CB -0.185 29.489 29.700 -0.043 0.000 0.746 91 E HN 0.406 nan 8.360 nan 0.000 0.466 92 L N 0.728 121.966 121.223 0.024 0.000 1.989 92 L HA -0.174 4.166 4.340 0.000 0.000 0.211 92 L C 2.377 179.296 176.870 0.082 0.000 1.071 92 L CA 1.508 56.384 54.840 0.059 0.000 0.749 92 L CB -0.842 41.245 42.059 0.047 0.000 0.890 92 L HN 0.078 nan 8.230 nan 0.000 0.431 93 V N -0.208 119.762 119.914 0.092 0.000 2.358 93 V HA -0.203 3.917 4.120 0.000 0.000 0.246 93 V C 2.799 178.975 176.094 0.136 0.000 1.047 93 V CA 1.325 63.700 62.300 0.125 0.000 1.035 93 V CB -0.938 30.987 31.823 0.171 0.000 0.658 93 V HN 0.498 nan 8.190 nan 0.000 0.452 94 A N 0.261 123.160 122.820 0.131 0.000 1.940 94 A HA -0.159 4.161 4.320 0.000 0.000 0.219 94 A C 2.446 180.103 177.584 0.122 0.000 1.176 94 A CA 2.055 54.183 52.037 0.152 0.000 0.631 94 A CB -0.814 18.229 19.000 0.071 0.000 0.814 94 A HN 0.586 nan 8.150 nan 0.000 0.446 95 A N -1.041 121.824 122.820 0.074 0.000 1.986 95 A HA -0.220 4.100 4.320 0.000 0.000 0.220 95 A C 2.283 179.897 177.584 0.049 0.000 1.171 95 A CA 1.842 53.905 52.037 0.045 0.000 0.640 95 A CB -1.246 17.771 19.000 0.028 0.000 0.811 95 A HN 0.623 nan 8.150 nan 0.000 0.451 96 C N -2.556 116.789 119.300 0.076 0.000 2.476 96 C HA -0.029 4.431 4.460 0.000 0.000 0.278 96 C C 2.465 177.509 174.990 0.091 0.000 1.274 96 C CA 0.852 59.937 59.018 0.111 0.000 1.713 96 C CB -1.536 26.221 27.740 0.029 0.000 2.039 96 C HN 0.709 nan 8.230 nan 0.000 0.484 97 Y N 1.341 121.724 120.300 0.139 0.000 2.200 97 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 97 Y C 2.828 178.772 175.900 0.073 0.000 1.137 97 Y CA 1.855 60.018 58.100 0.104 0.000 1.163 97 Y CB -1.335 37.155 38.460 0.051 0.000 0.988 97 Y HN 0.272 nan 8.280 nan 0.000 0.518 98 T N -1.607 113.054 114.554 0.179 0.000 2.759 98 T HA -0.250 4.100 4.350 0.000 0.000 0.269 98 T C 1.581 176.298 174.700 0.028 0.000 1.042 98 T CA 2.105 64.255 62.100 0.085 0.000 1.140 98 T CB -0.373 68.528 68.868 0.054 0.000 0.864 98 T HN 0.472 nan 8.240 nan 0.000 0.455 99 H N -1.555 117.443 119.070 -0.120 0.000 2.431 99 H HA 0.092 4.648 4.556 0.000 0.000 0.295 99 H C 1.166 176.313 175.328 -0.301 0.000 1.038 99 H CA 0.972 56.816 56.048 -0.340 0.000 1.360 99 H CB 0.271 29.614 29.762 -0.698 0.000 1.433 99 H HN 0.309 nan 8.280 nan 0.000 0.536 100 W N -0.589 120.783 121.300 0.120 0.000 2.534 100 W HA 0.382 5.042 4.660 0.000 0.000 0.339 100 W C 0.970 177.531 176.519 0.070 0.000 0.961 100 W CA 0.634 58.022 57.345 0.072 0.000 1.545 100 W CB 0.215 29.739 29.460 0.108 0.000 1.104 100 W HN 0.426 nan 8.180 nan 0.000 0.538 101 G N 2.715 111.692 108.800 0.294 0.000 2.168 101 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 101 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 101 G C 0.253 175.401 174.900 0.413 0.000 0.997 101 G CA 0.915 46.199 45.100 0.307 0.000 0.708 101 G HN 0.385 nan 8.290 nan 0.000 0.520 102 R N -2.751 117.902 120.500 0.255 0.000 2.728 102 R HA 0.656 4.996 4.340 0.000 0.000 0.274 102 R C -1.525 174.544 176.300 -0.386 0.000 1.032 102 R CA -0.500 55.626 56.100 0.044 0.000 0.866 102 R CB 0.780 31.172 30.300 0.154 0.000 1.263 102 R HN 0.705 nan 8.270 nan 0.000 0.475 103 C N 2.018 121.091 119.300 -0.379 0.000 3.027 103 C HA 0.353 4.813 4.460 0.000 0.000 0.350 103 C C -0.023 175.020 174.990 0.089 0.000 1.042 103 C CA -0.430 58.457 59.018 -0.218 0.000 1.350 103 C CB 0.487 27.942 27.740 -0.474 0.000 1.809 103 C HN 0.950 nan 8.230 nan 0.000 0.513 104 D N 1.792 122.339 120.400 0.245 0.000 2.277 104 D HA 0.093 4.734 4.640 0.000 0.000 0.209 104 D C 0.408 177.060 176.300 0.587 0.000 0.970 104 D CA 1.046 55.267 54.000 0.369 0.000 0.874 104 D CB 0.784 41.663 40.800 0.131 0.000 0.982 104 D HN 0.375 nan 8.370 nan 0.000 0.504 105 V N 1.577 121.751 119.914 0.434 0.000 2.656 105 V HA 0.348 4.469 4.120 0.000 0.000 0.307 105 V C -0.974 175.217 176.094 0.161 0.000 1.051 105 V CA -0.912 61.519 62.300 0.219 0.000 0.893 105 V CB 2.796 34.608 31.823 -0.018 0.000 0.999 105 V HN -0.020 nan 8.190 nan 0.000 0.426 106 L N 5.997 127.176 121.223 -0.072 0.000 2.381 106 L HA 0.798 5.138 4.340 0.000 0.000 0.274 106 L C -1.027 175.772 176.870 -0.118 0.000 0.988 106 L CA -0.112 54.675 54.840 -0.089 0.000 0.824 106 L CB 2.010 43.921 42.059 -0.247 0.000 1.263 106 L HN 0.401 nan 8.230 nan 0.000 0.410 107 V N 4.988 124.869 119.914 -0.056 0.000 2.350 107 V HA 0.440 4.560 4.120 0.000 0.000 0.285 107 V C -0.199 175.877 176.094 -0.029 0.000 1.014 107 V CA -0.660 61.609 62.300 -0.052 0.000 0.831 107 V CB 1.217 33.017 31.823 -0.038 0.000 1.000 107 V HN 0.736 nan 8.190 nan 0.000 0.433 108 N N 3.984 122.660 118.700 -0.040 0.000 2.605 108 N HA 0.086 4.826 4.740 0.000 0.000 0.258 108 N C 0.761 176.269 175.510 -0.004 0.000 1.156 108 N CA 0.150 53.185 53.050 -0.025 0.000 1.008 108 N CB 0.678 39.145 38.487 -0.034 0.000 1.354 108 N HN 0.772 nan 8.380 nan 0.000 0.509 109 N N 1.153 119.864 118.700 0.019 0.000 2.454 109 N HA 0.057 4.797 4.740 0.000 0.000 0.177 109 N C 0.271 175.820 175.510 0.066 0.000 1.049 109 N CA -0.168 52.905 53.050 0.039 0.000 0.887 109 N CB 0.286 38.801 38.487 0.047 0.000 1.095 109 N HN 0.367 nan 8.380 nan 0.000 0.446 110 A N 0.275 123.147 122.820 0.086 0.000 2.565 110 A HA 0.391 4.711 4.320 0.000 0.000 0.237 110 A C 0.059 177.706 177.584 0.105 0.000 1.053 110 A CA 0.519 52.631 52.037 0.125 0.000 0.755 110 A CB -0.145 18.945 19.000 0.149 0.000 0.980 110 A HN 0.322 nan 8.150 nan 0.000 0.506 111 S N 1.361 117.142 115.700 0.134 0.000 2.570 111 S HA 0.517 4.987 4.470 0.000 0.000 0.286 111 S C -0.557 174.157 174.600 0.190 0.000 1.143 111 S CA -0.198 58.091 58.200 0.148 0.000 0.921 111 S CB 0.661 63.951 63.200 0.149 0.000 1.108 111 S HN 1.212 nan 8.310 nan 0.000 0.456 112 S N 3.424 119.239 115.700 0.192 0.000 2.610 112 S HA 0.778 5.248 4.470 0.000 0.000 0.273 112 S C -0.872 173.851 174.600 0.206 0.000 1.274 112 S CA -0.541 57.788 58.200 0.215 0.000 1.023 112 S CB 0.853 64.168 63.200 0.191 0.000 0.962 112 S HN 0.836 nan 8.310 nan 0.000 0.523 113 F N 3.308 123.244 119.950 -0.024 0.000 3.164 113 F HA 0.510 5.037 4.527 0.000 0.000 0.375 113 F C -1.723 174.113 175.800 0.059 0.000 1.257 113 F CA -0.692 57.213 58.000 -0.159 0.000 1.171 113 F CB 0.526 39.386 39.000 -0.233 0.000 1.588 113 F HN 0.711 nan 8.300 nan 0.000 0.604 114 Y N 3.032 123.171 120.300 -0.270 0.000 2.656 114 Y HA 0.818 5.368 4.550 -0.000 0.000 0.334 114 Y C -3.218 172.278 175.900 -0.673 0.000 1.179 114 Y CA -3.424 54.441 58.100 -0.391 0.000 1.050 114 Y CB 0.444 38.791 38.460 -0.188 0.000 1.308 114 Y HN 0.199 nan 8.280 nan 0.000 0.456 115 P HA 0.192 nan 4.420 nan 0.000 0.268 115 P C -0.371 176.736 177.300 -0.322 0.000 1.205 115 P CA 0.012 62.575 63.100 -0.896 0.000 0.771 115 P CB 0.651 31.973 31.700 -0.631 0.000 0.858 116 T N 0.022 114.411 114.554 -0.276 0.000 3.305 116 T HA 0.419 4.769 4.350 0.000 0.000 0.348 116 T C -2.763 171.886 174.700 -0.084 0.000 1.394 116 T CA -2.273 59.766 62.100 -0.101 0.000 1.549 116 T CB -0.174 68.663 68.868 -0.052 0.000 0.962 116 T HN 0.071 nan 8.240 nan 0.000 0.609 117 P HA 0.293 nan 4.420 nan 0.000 0.269 117 P C 0.703 177.990 177.300 -0.022 0.000 1.209 117 P CA -0.577 62.490 63.100 -0.054 0.000 0.776 117 P CB 0.928 32.597 31.700 -0.052 0.000 0.876 118 L N 0.856 122.075 121.223 -0.008 0.000 2.307 118 L HA 0.096 4.436 4.340 0.000 0.000 0.211 118 L C 0.976 177.846 176.870 0.001 0.000 1.099 118 L CA 0.700 55.541 54.840 0.002 0.000 0.816 118 L CB -0.271 41.793 42.059 0.008 0.000 0.952 118 L HN 0.289 nan 8.230 nan 0.000 0.455 119 L N -1.244 119.979 121.223 -0.002 0.000 2.331 119 L HA 0.425 4.765 4.340 0.000 0.000 0.268 119 L C 0.165 177.032 176.870 -0.005 0.000 1.015 119 L CA -0.839 54.000 54.840 -0.001 0.000 0.807 119 L CB 1.481 43.541 42.059 0.002 0.000 1.293 119 L HN -0.090 nan 8.230 nan 0.000 0.451 132 D N 0.837 121.238 120.400 0.001 0.000 2.239 132 D HA -0.122 4.518 4.640 0.000 0.000 0.202 132 D C 2.264 178.570 176.300 0.011 0.000 0.993 132 D CA 0.930 54.932 54.000 0.004 0.000 0.874 132 D CB 0.122 40.924 40.800 0.003 0.000 0.922 132 D HN 0.231 nan 8.370 nan 0.000 0.464 133 R N 0.476 120.982 120.500 0.011 0.000 2.057 133 R HA -0.075 4.265 4.340 0.000 0.000 0.229 133 R C 2.217 178.530 176.300 0.021 0.000 1.136 133 R CA 0.962 57.072 56.100 0.016 0.000 0.952 133 R CB -0.085 30.223 30.300 0.014 0.000 0.848 133 R HN 0.172 nan 8.270 nan 0.000 0.430 134 E N 0.325 120.536 120.200 0.019 0.000 2.152 134 E HA -0.073 4.277 4.350 0.000 0.000 0.192 134 E C 1.795 178.411 176.600 0.028 0.000 0.983 134 E CA 1.018 57.432 56.400 0.024 0.000 0.818 134 E CB -0.026 29.684 29.700 0.018 0.000 0.758 134 E HN 0.322 nan 8.360 nan 0.000 0.467 135 A N 0.742 123.573 122.820 0.019 0.000 1.898 135 A HA -0.160 4.160 4.320 0.000 0.000 0.216 135 A C 2.092 179.702 177.584 0.044 0.000 1.181 135 A CA 1.160 53.207 52.037 0.018 0.000 0.620 135 A CB -0.239 18.761 19.000 0.000 0.000 0.819 135 A HN 0.133 nan 8.150 nan 0.000 0.442 136 M N -0.638 118.987 119.600 0.043 0.000 2.200 136 M HA -0.022 4.458 4.480 0.000 0.000 0.265 136 M C 1.870 178.213 176.300 0.071 0.000 1.066 136 M CA 1.344 56.678 55.300 0.056 0.000 1.127 136 M CB -1.041 31.584 32.600 0.041 0.000 1.379 136 M HN 0.549 nan 8.290 nan 0.000 0.420 137 E N -1.197 119.039 120.200 0.061 0.000 2.216 137 E HA -0.098 4.252 4.350 0.000 0.000 0.192 137 E C 1.579 178.230 176.600 0.084 0.000 0.988 137 E CA 1.217 57.657 56.400 0.066 0.000 0.834 137 E CB 0.291 30.021 29.700 0.050 0.000 0.772 137 E HN 0.441 nan 8.360 nan 0.000 0.479 138 T N 0.205 114.811 114.554 0.085 0.000 2.937 138 T HA 0.008 4.358 4.350 0.000 0.000 0.260 138 T C 1.888 176.680 174.700 0.154 0.000 1.051 138 T CA 0.809 62.971 62.100 0.102 0.000 1.141 138 T CB 0.023 68.937 68.868 0.077 0.000 0.879 138 T HN 0.169 nan 8.240 nan 0.000 0.459 139 A N 1.599 124.525 122.820 0.177 0.000 1.898 139 A HA -0.096 4.224 4.320 0.000 0.000 0.216 139 A C 2.517 180.212 177.584 0.186 0.000 1.181 139 A CA 1.910 54.110 52.037 0.272 0.000 0.620 139 A CB -1.247 17.929 19.000 0.293 0.000 0.819 139 A HN 0.438 nan 8.150 nan 0.000 0.442 140 T N 0.410 115.064 114.554 0.166 0.000 2.674 140 T HA -0.059 4.291 4.350 0.000 0.000 0.265 140 T C 2.255 177.095 174.700 0.233 0.000 1.039 140 T CA 1.798 64.024 62.100 0.210 0.000 1.150 140 T CB -0.514 68.461 68.868 0.179 0.000 0.864 140 T HN 0.594 nan 8.240 nan 0.000 0.427 141 A N 1.384 124.307 122.820 0.172 0.000 1.902 141 A HA -0.145 4.175 4.320 0.000 0.000 0.217 141 A C 2.123 179.805 177.584 0.162 0.000 1.181 141 A CA 2.090 54.221 52.037 0.157 0.000 0.623 141 A CB -0.794 18.279 19.000 0.120 0.000 0.818 141 A HN 0.511 nan 8.150 nan 0.000 0.443 142 D N -0.185 120.314 120.400 0.165 0.000 2.077 142 D HA -0.093 4.547 4.640 0.000 0.000 0.196 142 D C 1.892 178.267 176.300 0.124 0.000 0.986 142 D CA 1.318 55.417 54.000 0.165 0.000 0.829 142 D CB -0.248 40.702 40.800 0.250 0.000 0.983 142 D HN 0.370 nan 8.370 nan 0.000 0.453 143 L N -0.769 120.494 121.223 0.067 0.000 2.046 143 L HA -0.120 4.220 4.340 0.000 0.000 0.208 143 L C 2.288 179.111 176.870 -0.079 0.000 1.077 143 L CA 0.740 55.538 54.840 -0.070 0.000 0.747 143 L CB -0.386 41.546 42.059 -0.212 0.000 0.896 143 L HN 0.075 nan 8.230 nan 0.000 0.432 144 F N 0.057 120.015 119.950 0.013 0.000 2.293 144 F HA 0.016 4.543 4.527 0.000 0.000 0.297 144 F C 2.319 178.117 175.800 -0.004 0.000 1.089 144 F CA 0.917 58.912 58.000 -0.009 0.000 1.377 144 F CB -0.844 38.146 39.000 -0.017 0.000 1.051 144 F HN -0.044 nan 8.300 nan 0.000 0.511 145 G N -0.437 108.485 108.800 0.203 0.000 2.434 145 G HA2 -0.256 3.704 3.960 0.000 0.000 0.214 145 G HA3 -0.256 3.704 3.960 0.000 0.000 0.214 145 G C 1.844 176.805 174.900 0.102 0.000 1.202 145 G CA 1.183 46.369 45.100 0.142 0.000 0.788 145 G HN 0.410 nan 8.290 nan 0.000 0.539 146 S N 0.943 116.694 115.700 0.085 0.000 2.368 146 S HA -0.113 4.357 4.470 0.000 0.000 0.225 146 S C 2.020 176.651 174.600 0.051 0.000 1.030 146 S CA 1.437 59.677 58.200 0.066 0.000 0.999 146 S CB -0.425 62.827 63.200 0.085 0.000 0.844 146 S HN 0.358 nan 8.310 nan 0.000 0.459 147 N N 1.491 120.214 118.700 0.038 0.000 2.416 147 N HA 0.254 4.994 4.740 0.000 0.000 0.177 147 N C 1.395 176.904 175.510 -0.001 0.000 1.036 147 N CA 1.145 54.194 53.050 -0.002 0.000 0.901 147 N CB 0.096 38.536 38.487 -0.078 0.000 0.976 147 N HN 0.651 nan 8.380 nan 0.000 0.444 148 A N 0.117 122.966 122.820 0.048 0.000 1.803 148 A HA 0.297 4.617 4.320 0.000 0.000 0.202 148 A C 1.871 179.466 177.584 0.019 0.000 1.802 148 A CA -0.222 51.847 52.037 0.055 0.000 1.096 148 A CB -0.217 18.877 19.000 0.157 0.000 1.046 148 A HN -0.012 nan 8.150 nan 0.000 0.568 149 I N 0.963 121.541 120.570 0.013 0.000 2.226 149 I HA -0.211 3.959 4.170 0.000 0.000 0.245 149 I C 2.914 178.968 176.117 -0.104 0.000 1.100 149 I CA 1.276 62.502 61.300 -0.124 0.000 1.374 149 I CB -0.310 37.627 38.000 -0.105 0.000 1.057 149 I HN 0.376 nan 8.210 nan 0.000 0.413 150 A N 1.365 124.220 122.820 0.058 0.000 1.877 150 A HA -0.115 4.205 4.320 0.000 0.000 0.216 150 A C 0.083 177.721 177.584 0.090 0.000 1.186 150 A CA 1.715 53.836 52.037 0.139 0.000 0.620 150 A CB -1.954 17.103 19.000 0.094 0.000 0.822 150 A HN 0.253 nan 8.150 nan 0.000 0.443 151 P HA -0.213 nan 4.420 nan 0.000 0.216 151 P C 1.472 178.782 177.300 0.017 0.000 1.153 151 P CA 1.501 64.611 63.100 0.017 0.000 0.858 151 P CB -0.207 31.496 31.700 0.005 0.000 0.789 152 Y N -0.526 119.694 120.300 -0.133 0.000 2.114 152 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 152 Y C 2.050 177.905 175.900 -0.075 0.000 1.143 152 Y CA 1.584 59.571 58.100 -0.187 0.000 1.135 152 Y CB -1.164 37.076 38.460 -0.366 0.000 0.980 152 Y HN -0.199 nan 8.280 nan 0.000 0.499 153 F N 0.110 120.001 119.950 -0.098 0.000 2.134 153 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 153 F C 2.340 178.149 175.800 0.014 0.000 1.097 153 F CA 1.256 59.215 58.000 -0.069 0.000 1.264 153 F CB -1.278 37.871 39.000 0.247 0.000 1.001 153 F HN 0.094 nan 8.300 nan 0.000 0.479 154 L N -0.480 120.866 121.223 0.205 0.000 2.012 154 L HA -0.253 4.087 4.340 0.000 0.000 0.210 154 L C 2.471 179.401 176.870 0.099 0.000 1.073 154 L CA 1.271 56.195 54.840 0.140 0.000 0.748 154 L CB -0.648 41.458 42.059 0.078 0.000 0.891 154 L HN 0.100 nan 8.230 nan 0.000 0.431 155 I N -0.404 120.160 120.570 -0.011 0.000 2.226 155 I HA -0.329 3.841 4.170 0.000 0.000 0.245 155 I C 2.686 178.774 176.117 -0.049 0.000 1.100 155 I CA 1.336 62.603 61.300 -0.056 0.000 1.374 155 I CB -0.321 37.609 38.000 -0.117 0.000 1.057 155 I HN 0.273 nan 8.210 nan 0.000 0.413 156 K N 1.167 121.455 120.400 -0.187 0.000 2.009 156 K HA -0.231 4.090 4.320 0.000 0.000 0.210 156 K C 2.231 178.750 176.600 -0.135 0.000 1.049 156 K CA 1.791 57.908 56.287 -0.282 0.000 0.929 156 K CB -0.167 32.112 32.500 -0.369 0.000 0.714 156 K HN 0.294 nan 8.250 nan 0.000 0.440 157 A N 0.682 123.576 122.820 0.124 0.000 1.883 157 A HA -0.201 4.119 4.320 0.000 0.000 0.217 157 A C 2.034 179.739 177.584 0.201 0.000 1.186 157 A CA 1.588 53.751 52.037 0.210 0.000 0.624 157 A CB -0.899 18.225 19.000 0.207 0.000 0.822 157 A HN 0.517 nan 8.150 nan 0.000 0.444 158 F N 0.944 120.925 119.950 0.052 0.000 2.095 158 F HA -0.131 4.396 4.527 0.000 0.000 0.298 158 F C 2.524 178.330 175.800 0.011 0.000 1.104 158 F CA 1.415 59.452 58.000 0.061 0.000 1.232 158 F CB -0.424 38.592 39.000 0.026 0.000 0.987 158 F HN 0.247 nan 8.300 nan 0.000 0.475 159 A N -0.792 122.169 122.820 0.235 0.000 1.898 159 A HA -0.199 4.121 4.320 0.000 0.000 0.216 159 A C 2.040 179.643 177.584 0.032 0.000 1.181 159 A CA 1.705 53.790 52.037 0.080 0.000 0.620 159 A CB -1.168 17.830 19.000 -0.003 0.000 0.819 159 A HN 0.545 nan 8.150 nan 0.000 0.442 160 H N 0.013 119.098 119.070 0.026 0.000 2.387 160 H HA -0.033 4.523 4.556 0.000 0.000 0.299 160 H C 2.233 177.523 175.328 -0.064 0.000 1.090 160 H CA 1.512 57.558 56.048 -0.003 0.000 1.332 160 H CB -0.065 29.719 29.762 0.037 0.000 1.386 160 H HN 0.344 nan 8.280 nan 0.000 0.516 161 R N 0.034 120.558 120.500 0.039 0.000 2.090 161 R HA -0.028 4.312 4.340 0.000 0.000 0.228 161 R C 2.461 178.655 176.300 -0.177 0.000 1.110 161 R CA 0.634 56.656 56.100 -0.130 0.000 0.973 161 R CB -0.825 29.435 30.300 -0.067 0.000 0.869 161 R HN 0.199 nan 8.270 nan 0.000 0.440 162 V N 1.506 121.304 119.914 -0.193 0.000 2.270 162 V HA -0.194 3.926 4.120 0.000 0.000 0.245 162 V C 2.607 178.630 176.094 -0.119 0.000 1.043 162 V CA 1.884 64.032 62.300 -0.254 0.000 1.014 162 V CB -0.963 30.533 31.823 -0.544 0.000 0.645 162 V HN 0.294 nan 8.190 nan 0.000 0.447 163 A N 0.691 123.472 122.820 -0.065 0.000 1.908 163 A HA -0.145 4.175 4.320 0.000 0.000 0.218 163 A C 2.306 179.877 177.584 -0.023 0.000 1.181 163 A CA 2.025 54.054 52.037 -0.014 0.000 0.627 163 A CB -1.192 17.833 19.000 0.042 0.000 0.818 163 A HN 0.578 nan 8.150 nan 0.000 0.445 164 G N -1.480 107.292 108.800 -0.047 0.000 2.679 164 G HA2 0.205 4.165 3.960 0.000 0.000 0.212 164 G HA3 0.205 4.165 3.960 0.000 0.000 0.212 164 G C 0.546 175.398 174.900 -0.079 0.000 1.137 164 G CA 0.914 45.972 45.100 -0.071 0.000 0.787 164 G HN 0.401 nan 8.290 nan 0.000 0.534 165 T N 2.674 117.189 114.554 -0.065 0.000 2.771 165 T HA 0.411 4.761 4.350 0.000 0.000 0.291 165 T C -2.480 172.236 174.700 0.027 0.000 0.954 165 T CA -1.020 61.063 62.100 -0.028 0.000 1.045 165 T CB 1.926 70.801 68.868 0.011 0.000 0.917 165 T HN -0.107 nan 8.240 nan 0.000 0.484 166 P HA 0.126 nan 4.420 nan 0.000 0.264 166 P C 0.634 178.007 177.300 0.121 0.000 1.193 166 P CA -0.096 63.054 63.100 0.082 0.000 0.763 166 P CB 0.403 32.171 31.700 0.115 0.000 0.810 167 A N 6.059 128.931 122.820 0.087 0.000 1.909 167 A HA -0.300 4.020 4.320 0.000 0.000 0.221 167 A C 1.843 179.473 177.584 0.078 0.000 1.223 167 A CA 2.161 54.246 52.037 0.082 0.000 0.658 167 A CB -1.148 17.886 19.000 0.057 0.000 0.831 167 A HN 0.638 nan 8.150 nan 0.000 0.462 168 K N -0.927 119.505 120.400 0.054 0.000 2.360 168 K HA -0.179 4.141 4.320 0.000 0.000 0.201 168 K C 0.891 177.409 176.600 -0.138 0.000 1.046 168 K CA 1.648 57.909 56.287 -0.044 0.000 0.940 168 K CB -0.553 31.896 32.500 -0.085 0.000 0.748 168 K HN 0.767 nan 8.250 nan 0.000 0.465 169 H N 0.533 119.628 119.070 0.042 0.000 2.594 169 H HA 0.239 4.795 4.556 0.000 0.000 0.279 169 H C 0.096 175.471 175.328 0.078 0.000 1.042 169 H CA -0.341 55.736 56.048 0.047 0.000 1.177 169 H CB 0.664 30.450 29.762 0.040 0.000 1.524 169 H HN 0.092 nan 8.280 nan 0.000 0.537 170 R N 0.614 121.225 120.500 0.184 0.000 2.582 170 R HA 0.259 4.599 4.340 0.000 0.000 0.271 170 R C 0.828 177.202 176.300 0.124 0.000 1.078 170 R CA -0.246 56.000 56.100 0.243 0.000 1.127 170 R CB 0.810 31.286 30.300 0.293 0.000 1.038 170 R HN 0.132 nan 8.270 nan 0.000 0.500 171 G N -0.418 108.386 108.800 0.006 0.000 2.667 171 G HA2 0.048 4.008 3.960 0.000 0.000 0.250 171 G HA3 0.048 4.008 3.960 0.000 0.000 0.250 171 G C 0.712 175.437 174.900 -0.293 0.000 1.212 171 G CA -0.336 44.577 45.100 -0.312 0.000 0.874 171 G HN 0.691 nan 8.290 nan 0.000 0.561 172 T N -2.622 111.793 114.554 -0.231 0.000 3.069 172 T HA 0.181 4.531 4.350 0.000 0.000 0.252 172 T C 0.655 175.289 174.700 -0.110 0.000 1.053 172 T CA -0.150 61.880 62.100 -0.115 0.000 0.964 172 T CB 0.142 68.967 68.868 -0.072 0.000 1.005 172 T HN 0.386 nan 8.240 nan 0.000 0.532 173 N N 0.627 119.199 118.700 -0.212 0.000 2.700 173 N HA 0.217 4.957 4.740 0.000 0.000 0.242 173 N C -1.891 173.582 175.510 -0.062 0.000 1.541 173 N CA -0.602 52.393 53.050 -0.092 0.000 0.764 173 N CB 0.027 38.482 38.487 -0.053 0.000 1.319 173 N HN 0.226 nan 8.380 nan 0.000 0.518 174 Y N 0.457 120.837 120.300 0.133 0.000 2.377 174 Y HA 0.445 4.995 4.550 0.000 0.000 0.330 174 Y C 0.927 176.901 175.900 0.122 0.000 1.108 174 Y CA -0.029 58.201 58.100 0.217 0.000 1.308 174 Y CB 1.303 39.941 38.460 0.297 0.000 1.216 174 Y HN 0.202 nan 8.280 nan 0.000 0.518 175 S N 4.416 120.254 115.700 0.230 0.000 2.603 175 S HA 0.642 5.112 4.470 0.000 0.000 0.274 175 S C -1.318 173.219 174.600 -0.105 0.000 1.168 175 S CA -0.616 57.606 58.200 0.037 0.000 0.963 175 S CB 0.293 63.501 63.200 0.013 0.000 1.078 175 S HN 0.550 nan 8.310 nan 0.000 0.477 176 I N 5.301 125.762 120.570 -0.182 0.000 2.389 176 I HA 0.498 4.668 4.170 0.000 0.000 0.288 176 I C -0.684 175.342 176.117 -0.151 0.000 0.999 176 I CA -0.771 60.371 61.300 -0.262 0.000 1.129 176 I CB 1.551 39.330 38.000 -0.369 0.000 1.288 176 I HN 0.493 nan 8.210 nan 0.000 0.444 177 I N 5.768 126.262 120.570 -0.126 0.000 2.378 177 I HA 0.313 4.483 4.170 0.000 0.000 0.291 177 I C -0.435 175.640 176.117 -0.070 0.000 0.992 177 I CA -0.595 60.656 61.300 -0.082 0.000 1.154 177 I CB 1.461 39.423 38.000 -0.064 0.000 1.315 177 I HN 0.503 nan 8.210 nan 0.000 0.448 178 N N 7.118 125.784 118.700 -0.057 0.000 2.437 178 N HA 0.314 5.054 4.740 0.000 0.000 0.259 178 N C -0.312 175.179 175.510 -0.032 0.000 0.983 178 N CA -0.622 52.401 53.050 -0.045 0.000 0.937 178 N CB 1.604 40.063 38.487 -0.047 0.000 1.122 178 N HN 0.350 nan 8.380 nan 0.000 0.499 179 M N 2.957 122.543 119.600 -0.023 0.000 2.429 179 M HA 0.095 4.575 4.480 0.000 0.000 0.334 179 M C 0.716 177.004 176.300 -0.020 0.000 1.560 179 M CA -0.239 55.053 55.300 -0.013 0.000 1.291 179 M CB -0.618 31.982 32.600 0.000 0.000 1.754 179 M HN 0.284 nan 8.290 nan 0.000 0.456 180 V N 0.190 120.088 119.914 -0.027 0.000 4.251 180 V HA 0.705 4.825 4.120 0.000 0.000 0.277 180 V C -0.228 175.848 176.094 -0.030 0.000 1.292 180 V CA -0.647 61.627 62.300 -0.043 0.000 0.841 180 V CB 1.413 33.207 31.823 -0.049 0.000 1.273 180 V HN 0.653 nan 8.190 nan 0.000 0.441 181 D N -1.361 119.016 120.400 -0.039 0.000 2.736 181 D HA 0.614 5.255 4.640 0.000 0.000 0.243 181 D C 0.454 176.741 176.300 -0.022 0.000 1.304 181 D CA 0.078 54.070 54.000 -0.014 0.000 0.934 181 D CB 1.941 42.751 40.800 0.017 0.000 1.382 181 D HN 0.836 nan 8.370 nan 0.000 0.571 182 A N 3.854 126.666 122.820 -0.014 0.000 2.125 182 A HA -0.090 4.230 4.320 0.000 0.000 0.219 182 A C 1.532 179.090 177.584 -0.044 0.000 1.156 182 A CA 1.019 53.043 52.037 -0.021 0.000 0.671 182 A CB -0.157 18.840 19.000 -0.005 0.000 0.794 182 A HN 0.577 nan 8.150 nan 0.000 0.459 183 M N -0.257 119.317 119.600 -0.042 0.000 2.333 183 M HA 0.031 4.511 4.480 0.000 0.000 0.257 183 M C 1.752 178.019 176.300 -0.056 0.000 1.078 183 M CA 1.273 56.523 55.300 -0.084 0.000 1.005 183 M CB -1.199 31.338 32.600 -0.106 0.000 1.444 183 M HN 0.555 nan 8.290 nan 0.000 0.496 184 T N -1.851 112.686 114.554 -0.029 0.000 2.929 184 T HA -0.103 4.247 4.350 0.000 0.000 0.271 184 T C 1.411 176.090 174.700 -0.035 0.000 1.085 184 T CA 1.400 63.487 62.100 -0.021 0.000 1.125 184 T CB -0.643 68.190 68.868 -0.058 0.000 0.874 184 T HN 0.489 nan 8.240 nan 0.000 0.494 185 N N 1.047 119.717 118.700 -0.050 0.000 2.494 185 N HA 0.014 4.754 4.740 0.000 0.000 0.182 185 N C 0.356 175.833 175.510 -0.054 0.000 1.076 185 N CA 0.351 53.371 53.050 -0.049 0.000 0.908 185 N CB 0.064 38.520 38.487 -0.051 0.000 0.967 185 N HN 0.559 nan 8.380 nan 0.000 0.449 186 Q N 0.801 120.559 119.800 -0.070 0.000 2.849 186 Q HA 0.283 4.623 4.340 0.000 0.000 0.289 186 Q C -2.577 173.388 176.000 -0.058 0.000 1.012 186 Q CA -1.731 54.024 55.803 -0.081 0.000 0.899 186 Q CB 1.372 30.026 28.738 -0.141 0.000 1.235 186 Q HN 0.059 nan 8.270 nan 0.000 0.457 187 P HA -0.141 nan 4.420 nan 0.000 0.264 187 P C -0.806 176.511 177.300 0.029 0.000 1.179 187 P CA -0.203 62.910 63.100 0.022 0.000 0.763 187 P CB 0.516 32.238 31.700 0.036 0.000 0.806 188 L N 4.675 125.933 121.223 0.059 0.000 2.315 188 L HA 0.207 4.547 4.340 0.000 0.000 0.283 188 L C -0.292 176.674 176.870 0.160 0.000 1.089 188 L CA -0.629 54.237 54.840 0.044 0.000 0.833 188 L CB -0.300 41.699 42.059 -0.099 0.000 1.170 188 L HN 0.200 nan 8.230 nan 0.000 0.442 189 L N 6.817 128.117 121.223 0.129 0.000 2.667 189 L HA 0.247 4.587 4.340 0.000 0.000 0.278 189 L C 1.256 178.253 176.870 0.212 0.000 1.217 189 L CA 1.738 56.660 54.840 0.137 0.000 0.935 189 L CB 0.017 42.129 42.059 0.089 0.000 1.193 189 L HN 0.931 nan 8.230 nan 0.000 0.493 190 G N 3.227 112.109 108.800 0.137 0.000 2.157 190 G HA2 -0.328 3.632 3.960 0.000 0.000 0.239 190 G HA3 -0.328 3.632 3.960 0.000 0.000 0.239 190 G C 0.108 174.956 174.900 -0.087 0.000 0.982 190 G CA 0.300 45.413 45.100 0.023 0.000 0.650 190 G HN 0.619 nan 8.290 nan 0.000 0.527 191 Y N 1.063 121.355 120.300 -0.012 0.000 2.722 191 Y HA 0.365 4.915 4.550 0.000 0.000 0.314 191 Y C 2.172 178.100 175.900 0.047 0.000 1.008 191 Y CA 0.331 58.424 58.100 -0.011 0.000 1.294 191 Y CB 0.182 38.639 38.460 -0.006 0.000 1.231 191 Y HN 0.162 nan 8.280 nan 0.000 0.558 192 T N 0.444 115.061 114.554 0.105 0.000 2.607 192 T HA -0.202 4.148 4.350 0.000 0.000 0.267 192 T C 2.041 176.752 174.700 0.018 0.000 1.049 192 T CA 1.767 63.905 62.100 0.064 0.000 1.162 192 T CB -0.029 68.862 68.868 0.038 0.000 0.863 192 T HN 0.261 nan 8.240 nan 0.000 0.424 193 I N 0.411 120.968 120.570 -0.020 0.000 2.163 193 I HA -0.158 4.012 4.170 0.000 0.000 0.243 193 I C 2.229 178.180 176.117 -0.277 0.000 1.085 193 I CA 1.549 62.763 61.300 -0.143 0.000 1.347 193 I CB -1.368 36.562 38.000 -0.116 0.000 1.044 193 I HN 0.337 nan 8.210 nan 0.000 0.408 194 Y N 2.195 122.367 120.300 -0.214 0.000 2.128 194 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 194 Y C 2.730 178.561 175.900 -0.115 0.000 1.154 194 Y CA 2.535 60.542 58.100 -0.155 0.000 1.149 194 Y CB -0.748 37.743 38.460 0.051 0.000 0.976 194 Y HN 0.093 nan 8.280 nan 0.000 0.505 195 T N 1.251 115.751 114.554 -0.090 0.000 2.759 195 T HA -0.233 4.117 4.350 0.000 0.000 0.269 195 T C 1.889 176.457 174.700 -0.220 0.000 1.042 195 T CA 2.013 64.011 62.100 -0.169 0.000 1.140 195 T CB -0.320 68.571 68.868 0.039 0.000 0.864 195 T HN 0.401 nan 8.240 nan 0.000 0.455 196 M N 0.798 120.288 119.600 -0.183 0.000 2.086 196 M HA -0.045 4.435 4.480 0.000 0.000 0.261 196 M C 2.822 179.015 176.300 -0.179 0.000 1.067 196 M CA 1.590 56.825 55.300 -0.107 0.000 1.116 196 M CB -0.436 32.181 32.600 0.028 0.000 1.348 196 M HN 0.304 nan 8.290 nan 0.000 0.407 197 A N -0.015 122.478 122.820 -0.547 0.000 1.933 197 A HA -0.181 4.139 4.320 0.000 0.000 0.218 197 A C 2.080 179.507 177.584 -0.261 0.000 1.175 197 A CA 1.732 53.475 52.037 -0.490 0.000 0.628 197 A CB -0.439 18.125 19.000 -0.727 0.000 0.814 197 A HN 0.232 nan 8.150 nan 0.000 0.444 198 K N -0.224 119.944 120.400 -0.387 0.000 2.097 198 K HA -0.010 4.310 4.320 0.000 0.000 0.205 198 K C 2.000 178.496 176.600 -0.173 0.000 1.050 198 K CA 1.251 57.347 56.287 -0.319 0.000 0.938 198 K CB -0.979 31.239 32.500 -0.470 0.000 0.718 198 K HN 0.397 nan 8.250 nan 0.000 0.442 199 G N 0.081 108.796 108.800 -0.142 0.000 2.418 199 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 199 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 199 G C 1.608 176.482 174.900 -0.044 0.000 1.158 199 G CA 1.087 46.142 45.100 -0.075 0.000 0.771 199 G HN 0.387 nan 8.290 nan 0.000 0.545 200 A N 0.249 123.061 122.820 -0.012 0.000 1.930 200 A HA 0.093 4.413 4.320 0.000 0.000 0.217 200 A C 2.321 179.890 177.584 -0.024 0.000 1.175 200 A CA 1.557 53.599 52.037 0.007 0.000 0.627 200 A CB -0.381 18.679 19.000 0.101 0.000 0.815 200 A HN 0.394 nan 8.150 nan 0.000 0.443 201 L N 0.122 121.321 121.223 -0.039 0.000 2.141 201 L HA -0.112 4.228 4.340 0.000 0.000 0.209 201 L C 2.107 178.950 176.870 -0.045 0.000 1.094 201 L CA 2.118 56.932 54.840 -0.044 0.000 0.763 201 L CB -0.611 41.410 42.059 -0.063 0.000 0.908 201 L HN 0.512 nan 8.230 nan 0.000 0.437 202 E N -0.991 119.178 120.200 -0.052 0.000 2.106 202 E HA -0.147 4.203 4.350 0.000 0.000 0.192 202 E C 2.073 178.650 176.600 -0.039 0.000 0.984 202 E CA 0.896 57.269 56.400 -0.046 0.000 0.806 202 E CB -0.414 29.257 29.700 -0.049 0.000 0.750 202 E HN 0.651 nan 8.360 nan 0.000 0.458 203 G N 1.372 110.149 108.800 -0.039 0.000 2.418 203 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 203 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 203 G C 1.544 176.423 174.900 -0.034 0.000 1.158 203 G CA 0.482 45.559 45.100 -0.038 0.000 0.771 203 G HN 0.159 nan 8.290 nan 0.000 0.545 204 L N 1.099 122.304 121.223 -0.030 0.000 2.083 204 L HA -0.006 4.334 4.340 0.000 0.000 0.209 204 L C 2.831 179.692 176.870 -0.015 0.000 1.083 204 L CA 2.529 57.363 54.840 -0.009 0.000 0.752 204 L CB -1.020 41.043 42.059 0.007 0.000 0.899 204 L HN 0.174 nan 8.230 nan 0.000 0.433 205 T N -0.335 114.203 114.554 -0.027 0.000 2.684 205 T HA -0.190 4.160 4.350 0.000 0.000 0.267 205 T C 2.020 176.701 174.700 -0.032 0.000 1.036 205 T CA 1.808 63.887 62.100 -0.034 0.000 1.148 205 T CB -0.180 68.666 68.868 -0.037 0.000 0.863 205 T HN 0.367 nan 8.240 nan 0.000 0.436 206 R N 0.543 121.025 120.500 -0.029 0.000 2.066 206 R HA -0.014 4.326 4.340 0.000 0.000 0.232 206 R C 2.985 179.271 176.300 -0.024 0.000 1.131 206 R CA 1.418 57.501 56.100 -0.028 0.000 0.955 206 R CB -0.562 29.722 30.300 -0.028 0.000 0.851 206 R HN 0.250 nan 8.270 nan 0.000 0.432 207 S N 0.379 116.067 115.700 -0.020 0.000 2.356 207 S HA -0.148 4.322 4.470 0.000 0.000 0.223 207 S C 2.056 176.652 174.600 -0.007 0.000 1.032 207 S CA 1.338 59.531 58.200 -0.012 0.000 1.005 207 S CB -0.159 63.036 63.200 -0.009 0.000 0.867 207 S HN 0.443 nan 8.310 nan 0.000 0.449 208 A N 1.371 124.188 122.820 -0.006 0.000 1.902 208 A HA 0.171 4.491 4.320 0.000 0.000 0.217 208 A C 2.454 180.023 177.584 -0.024 0.000 1.181 208 A CA 1.912 53.942 52.037 -0.013 0.000 0.623 208 A CB -1.392 17.593 19.000 -0.024 0.000 0.818 208 A HN 0.742 nan 8.150 nan 0.000 0.443 209 A N -0.463 122.339 122.820 -0.030 0.000 1.883 209 A HA -0.094 4.226 4.320 0.000 0.000 0.217 209 A C 2.170 179.736 177.584 -0.029 0.000 1.186 209 A CA 1.851 53.867 52.037 -0.035 0.000 0.624 209 A CB -0.690 18.284 19.000 -0.042 0.000 0.822 209 A HN 0.641 nan 8.150 nan 0.000 0.444 210 L N -0.271 120.937 121.223 -0.025 0.000 1.994 210 L HA -0.140 4.200 4.340 0.000 0.000 0.208 210 L C 2.373 179.236 176.870 -0.012 0.000 1.071 210 L CA 2.674 57.501 54.840 -0.021 0.000 0.745 210 L CB -0.595 41.453 42.059 -0.018 0.000 0.892 210 L HN 0.591 nan 8.230 nan 0.000 0.431 211 E N -0.797 119.398 120.200 -0.007 0.000 2.110 211 E HA -0.181 4.169 4.350 0.000 0.000 0.193 211 E C 1.982 178.582 176.600 0.001 0.000 0.988 211 E CA 1.086 57.486 56.400 -0.000 0.000 0.804 211 E CB -0.092 29.610 29.700 0.005 0.000 0.745 211 E HN 0.553 nan 8.360 nan 0.000 0.458 212 L N -0.085 121.136 121.223 -0.004 0.000 2.591 212 L HA 0.178 4.518 4.340 0.000 0.000 0.228 212 L C 2.234 179.110 176.870 0.010 0.000 1.133 212 L CA 0.143 54.985 54.840 0.003 0.000 0.880 212 L CB -0.086 41.974 42.059 0.002 0.000 1.033 212 L HN 0.149 nan 8.230 nan 0.000 0.450 213 A N 1.545 124.365 122.820 0.000 0.000 1.892 213 A HA -0.133 4.187 4.320 0.000 0.000 0.218 213 A C -0.014 177.579 177.584 0.015 0.000 1.188 213 A CA 1.622 53.659 52.037 -0.001 0.000 0.631 213 A CB -1.649 17.341 19.000 -0.018 0.000 0.822 213 A HN 0.281 nan 8.150 nan 0.000 0.447 214 P HA -0.097 nan 4.420 nan 0.000 0.219 214 P C 1.027 178.348 177.300 0.035 0.000 1.146 214 P CA 0.814 63.929 63.100 0.024 0.000 0.808 214 P CB -0.066 31.646 31.700 0.020 0.000 0.779 215 L N -1.204 120.040 121.223 0.035 0.000 2.592 215 L HA 0.097 4.437 4.340 0.000 0.000 0.227 215 L C 0.448 177.370 176.870 0.087 0.000 1.127 215 L CA 0.259 55.124 54.840 0.042 0.000 0.884 215 L CB -0.611 41.452 42.059 0.006 0.000 1.065 215 L HN 0.026 nan 8.230 nan 0.000 0.457 216 Q N -0.082 119.770 119.800 0.086 0.000 2.494 216 Q HA -0.208 4.132 4.340 0.000 0.000 0.272 216 Q C -0.119 175.985 176.000 0.173 0.000 1.145 216 Q CA 0.683 56.557 55.803 0.117 0.000 0.943 216 Q CB -2.030 26.793 28.738 0.142 0.000 1.338 216 Q HN 0.499 nan 8.270 nan 0.000 0.492 217 I N 1.681 122.329 120.570 0.130 0.000 2.291 217 I HA 0.224 4.394 4.170 0.000 0.000 0.290 217 I C 0.671 176.826 176.117 0.064 0.000 1.050 217 I CA -0.314 61.078 61.300 0.153 0.000 1.245 217 I CB 0.699 38.773 38.000 0.123 0.000 1.405 217 I HN 0.008 nan 8.210 nan 0.000 0.478 218 R N 5.011 125.545 120.500 0.056 0.000 2.441 218 R HA 0.551 4.891 4.340 0.000 0.000 0.284 218 R C -0.910 175.366 176.300 -0.041 0.000 1.070 218 R CA -0.504 55.593 56.100 -0.005 0.000 1.047 218 R CB 1.354 31.648 30.300 -0.010 0.000 1.016 218 R HN 0.342 nan 8.270 nan 0.000 0.477 219 V N 3.450 123.332 119.914 -0.054 0.000 2.482 219 V HA 0.354 4.474 4.120 0.000 0.000 0.295 219 V C -0.471 175.589 176.094 -0.057 0.000 1.026 219 V CA -0.955 61.303 62.300 -0.071 0.000 0.856 219 V CB 1.459 33.238 31.823 -0.073 0.000 1.001 219 V HN 0.781 nan 8.190 nan 0.000 0.424 220 N N 2.141 120.807 118.700 -0.056 0.000 2.509 220 N HA 0.731 5.471 4.740 0.000 0.000 0.280 220 N C -0.294 175.194 175.510 -0.037 0.000 1.306 220 N CA -0.380 52.647 53.050 -0.040 0.000 0.782 220 N CB 2.887 41.357 38.487 -0.028 0.000 1.493 220 N HN 0.813 nan 8.380 nan 0.000 0.498 221 G N -0.426 108.359 108.800 -0.025 0.000 2.452 221 G HA2 0.584 4.544 3.960 0.000 0.000 0.324 221 G HA3 0.584 4.544 3.960 0.000 0.000 0.324 221 G C -1.134 173.760 174.900 -0.010 0.000 1.214 221 G CA -0.329 44.757 45.100 -0.024 0.000 0.947 221 G HN 0.255 nan 8.290 nan 0.000 0.478 222 V N 0.823 120.732 119.914 -0.009 0.000 2.444 222 V HA 0.750 4.870 4.120 0.000 0.000 0.294 222 V C 0.435 176.527 176.094 -0.004 0.000 1.022 222 V CA -0.476 61.825 62.300 0.002 0.000 0.850 222 V CB 1.822 33.651 31.823 0.009 0.000 0.992 222 V HN 1.014 nan 8.190 nan 0.000 0.426 223 G N 6.007 114.805 108.800 -0.002 0.000 2.744 223 G HA2 0.664 4.624 3.960 0.000 0.000 0.309 223 G HA3 0.664 4.624 3.960 0.000 0.000 0.309 223 G C -3.011 171.890 174.900 0.001 0.000 1.328 223 G CA -1.442 43.654 45.100 -0.006 0.000 1.034 223 G HN 0.487 nan 8.290 nan 0.000 0.518 224 P HA 0.250 nan 4.420 nan 0.000 0.274 224 P C 0.869 178.176 177.300 0.011 0.000 1.246 224 P CA -0.021 63.082 63.100 0.005 0.000 0.795 224 P CB 1.800 33.497 31.700 -0.006 0.000 1.006 225 G N 0.403 109.221 108.800 0.031 0.000 2.598 225 G HA2 0.272 4.232 3.960 0.000 0.000 0.225 225 G HA3 0.272 4.232 3.960 0.000 0.000 0.225 225 G C -0.509 174.421 174.900 0.051 0.000 1.631 225 G CA -0.118 45.030 45.100 0.080 0.000 0.821 225 G HN 0.363 nan 8.290 nan 0.000 0.610 226 L N 2.120 123.354 121.223 0.018 0.000 2.318 226 L HA 0.546 4.886 4.340 0.000 0.000 0.277 226 L C -0.968 175.885 176.870 -0.028 0.000 1.008 226 L CA -0.329 54.491 54.840 -0.034 0.000 0.846 226 L CB 2.066 44.057 42.059 -0.112 0.000 1.220 226 L HN 0.082 nan 8.230 nan 0.000 0.423 227 S N 1.573 117.263 115.700 -0.017 0.000 2.532 227 S HA 0.328 4.798 4.470 0.000 0.000 0.299 227 S C 0.110 174.725 174.600 0.025 0.000 1.105 227 S CA -0.660 57.542 58.200 0.004 0.000 1.018 227 S CB 2.131 65.332 63.200 0.002 0.000 1.021 227 S HN 0.656 nan 8.310 nan 0.000 0.483 228 V N 1.240 121.186 119.914 0.053 0.000 5.827 228 V HA -0.194 3.926 4.120 0.000 0.000 0.194 228 V C -0.272 175.894 176.094 0.120 0.000 0.697 228 V CA 0.121 62.475 62.300 0.090 0.000 0.531 228 V CB -1.957 29.905 31.823 0.065 0.000 0.266 228 V HN 0.705 nan 8.190 nan 0.000 0.447 229 L N 4.042 125.370 121.223 0.176 0.000 2.477 229 L HA 0.483 4.824 4.340 0.000 0.000 0.272 229 L C 0.687 177.750 176.870 0.322 0.000 1.157 229 L CA 0.973 55.951 54.840 0.230 0.000 0.889 229 L CB 1.402 43.585 42.059 0.207 0.000 1.158 229 L HN 0.821 nan 8.230 nan 0.000 0.473 230 V N 6.046 126.087 119.914 0.211 0.000 2.599 230 V HA 0.058 4.178 4.120 0.000 0.000 0.300 230 V C 0.611 176.805 176.094 0.167 0.000 1.034 230 V CA 0.089 62.479 62.300 0.150 0.000 1.115 230 V CB 0.501 32.399 31.823 0.123 0.000 0.934 230 V HN 0.957 nan 8.190 nan 0.000 0.485 231 D N 4.745 125.143 120.400 -0.005 0.000 2.561 231 D HA 0.014 4.654 4.640 0.000 0.000 0.232 231 D C 0.148 176.400 176.300 -0.080 0.000 1.198 231 D CA -0.243 53.668 54.000 -0.148 0.000 0.826 231 D CB -0.014 40.387 40.800 -0.665 0.000 0.992 231 D HN 0.795 nan 8.370 nan 0.000 0.490 232 D N 1.550 121.953 120.400 0.004 0.000 2.941 232 D HA -0.015 4.625 4.640 0.000 0.000 0.236 232 D C 0.722 177.032 176.300 0.017 0.000 1.147 232 D CA -0.050 53.953 54.000 0.005 0.000 0.975 232 D CB -0.418 40.401 40.800 0.030 0.000 1.162 232 D HN 0.412 nan 8.370 nan 0.000 0.444 233 M N -2.944 116.656 119.600 0.000 0.000 2.833 233 M HA 0.467 4.947 4.480 0.000 0.000 0.270 233 M C -3.231 173.069 176.300 0.000 0.000 1.209 233 M CA -1.704 53.602 55.300 0.011 0.000 0.826 233 M CB 1.209 33.824 32.600 0.026 0.000 1.657 233 M HN -0.416 nan 8.290 nan 0.000 0.492 234 P HA 0.189 nan 4.420 nan 0.000 0.262 234 P C -2.193 175.128 177.300 0.036 0.000 1.182 234 P CA -0.388 62.718 63.100 0.010 0.000 0.761 234 P CB -0.166 31.542 31.700 0.015 0.000 0.795 235 P HA -0.294 nan 4.420 nan 0.000 0.218 235 P C 1.263 178.653 177.300 0.150 0.000 1.154 235 P CA 2.216 65.372 63.100 0.093 0.000 0.872 235 P CB -0.274 31.453 31.700 0.046 0.000 0.790 236 A N -0.967 121.901 122.820 0.081 0.000 1.978 236 A HA -0.160 4.160 4.320 0.000 0.000 0.220 236 A C 2.285 179.891 177.584 0.038 0.000 1.170 236 A CA 1.842 53.916 52.037 0.061 0.000 0.636 236 A CB -1.592 17.432 19.000 0.040 0.000 0.810 236 A HN 0.099 nan 8.150 nan 0.000 0.448 237 V N -2.618 117.305 119.914 0.015 0.000 2.719 237 V HA -0.177 3.943 4.120 0.000 0.000 0.252 237 V C 2.053 178.004 176.094 -0.238 0.000 1.065 237 V CA 1.445 63.691 62.300 -0.090 0.000 1.086 237 V CB -0.780 30.992 31.823 -0.086 0.000 0.700 237 V HN 0.868 nan 8.190 nan 0.000 0.467 238 W N 1.406 122.560 121.300 -0.243 0.000 2.409 238 W HA -0.100 4.560 4.660 -0.000 0.000 0.299 238 W C 2.275 178.725 176.519 -0.116 0.000 1.203 238 W CA 1.632 58.850 57.345 -0.212 0.000 1.298 238 W CB 0.031 29.425 29.460 -0.111 0.000 1.127 238 W HN 0.221 nan 8.180 nan 0.000 0.528 239 E N -0.560 119.653 120.200 0.022 0.000 2.106 239 E HA -0.097 4.253 4.350 0.000 0.000 0.192 239 E C 2.448 178.963 176.600 -0.142 0.000 0.984 239 E CA 1.477 57.802 56.400 -0.125 0.000 0.806 239 E CB -0.733 28.997 29.700 0.051 0.000 0.750 239 E HN 0.374 nan 8.360 nan 0.000 0.458 240 G N -0.211 108.553 108.800 -0.060 0.000 2.418 240 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 240 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 240 G C 1.102 176.033 174.900 0.052 0.000 1.158 240 G CA 0.946 46.052 45.100 0.009 0.000 0.771 240 G HN 0.352 nan 8.290 nan 0.000 0.545 241 H N 0.173 119.151 119.070 -0.154 0.000 2.293 241 H HA -0.009 4.547 4.556 0.000 0.000 0.300 241 H C 3.062 178.194 175.328 -0.326 0.000 1.082 241 H CA 0.957 56.887 56.048 -0.196 0.000 1.308 241 H CB 0.127 29.787 29.762 -0.170 0.000 1.375 241 H HN 0.225 nan 8.280 nan 0.000 0.495 242 R N 0.692 121.015 120.500 -0.295 0.000 2.091 242 R HA -0.133 4.207 4.340 0.000 0.000 0.238 242 R C 2.778 178.912 176.300 -0.276 0.000 1.136 242 R CA 1.509 57.380 56.100 -0.383 0.000 0.959 242 R CB -0.252 29.710 30.300 -0.563 0.000 0.856 242 R HN 0.314 nan 8.270 nan 0.000 0.437 243 S N 0.830 116.408 115.700 -0.202 0.000 2.440 243 S HA -0.137 4.333 4.470 0.000 0.000 0.240 243 S C 1.546 176.073 174.600 -0.121 0.000 1.014 243 S CA 1.000 59.123 58.200 -0.129 0.000 0.980 243 S CB -0.085 63.068 63.200 -0.078 0.000 0.775 243 S HN 0.129 nan 8.310 nan 0.000 0.499 244 K N 1.207 121.509 120.400 -0.163 0.000 2.155 244 K HA 0.197 4.517 4.320 0.000 0.000 0.203 244 K C 0.586 177.076 176.600 -0.184 0.000 1.052 244 K CA 0.289 56.495 56.287 -0.135 0.000 0.948 244 K CB -0.944 31.492 32.500 -0.106 0.000 0.728 244 K HN 0.386 nan 8.250 nan 0.000 0.448 245 V N 5.136 124.837 119.914 -0.354 0.000 2.425 245 V HA -0.025 4.096 4.120 0.000 0.000 0.276 245 V C -1.307 174.709 176.094 -0.131 0.000 1.017 245 V CA -0.661 61.471 62.300 -0.280 0.000 1.062 245 V CB 0.502 32.137 31.823 -0.313 0.000 0.997 245 V HN 0.086 nan 8.190 nan 0.000 0.476 246 P HA -0.117 nan 4.420 nan 0.000 0.216 246 P C 0.390 177.608 177.300 -0.136 0.000 1.150 246 P CA 0.708 63.764 63.100 -0.072 0.000 0.837 246 P CB 0.326 32.001 31.700 -0.042 0.000 0.786 247 L N 0.076 121.169 121.223 -0.218 0.000 2.261 247 L HA 0.223 4.563 4.340 0.000 0.000 0.289 247 L C 0.050 176.655 176.870 -0.443 0.000 1.059 247 L CA -0.424 54.137 54.840 -0.464 0.000 0.816 247 L CB -0.882 40.798 42.059 -0.632 0.000 1.191 247 L HN -0.012 nan 8.230 nan 0.000 0.431 248 Y N 2.058 122.331 120.300 -0.045 0.000 4.779 248 Y HA -0.357 4.193 4.550 0.000 0.000 0.284 248 Y C 1.151 177.008 175.900 -0.072 0.000 0.973 248 Y CA 0.666 58.736 58.100 -0.051 0.000 1.792 248 Y CB -2.294 36.138 38.460 -0.048 0.000 1.120 248 Y HN 0.714 nan 8.280 nan 0.000 0.450 249 Q N -0.417 119.392 119.800 0.014 0.000 2.453 249 Q HA -0.221 4.119 4.340 0.000 0.000 0.294 249 Q C 0.241 176.185 176.000 -0.093 0.000 1.295 249 Q CA 1.721 57.489 55.803 -0.059 0.000 0.853 249 Q CB -1.108 27.602 28.738 -0.045 0.000 1.193 249 Q HN 0.833 nan 8.270 nan 0.000 0.461 250 R N -1.218 119.234 120.500 -0.080 0.000 2.710 250 R HA 0.586 4.926 4.340 0.000 0.000 0.270 250 R C -1.310 174.919 176.300 -0.118 0.000 1.021 250 R CA -0.903 55.119 56.100 -0.130 0.000 0.889 250 R CB 1.100 31.365 30.300 -0.058 0.000 1.243 250 R HN 0.003 nan 8.270 nan 0.000 0.464 251 D N 1.233 121.540 120.400 -0.156 0.000 2.363 251 D HA 0.070 4.710 4.640 0.000 0.000 0.240 251 D C -0.111 176.180 176.300 -0.014 0.000 1.236 251 D CA -0.299 53.644 54.000 -0.094 0.000 0.927 251 D CB 0.941 41.694 40.800 -0.078 0.000 1.150 251 D HN 0.612 nan 8.370 nan 0.000 0.458 252 S N -0.610 115.094 115.700 0.007 0.000 2.669 252 S HA 0.418 4.888 4.470 0.000 0.000 0.270 252 S C 0.252 174.872 174.600 0.033 0.000 1.225 252 S CA -0.679 57.541 58.200 0.034 0.000 0.991 252 S CB 0.854 64.077 63.200 0.038 0.000 0.987 252 S HN 0.679 nan 8.310 nan 0.000 0.552 253 S N 0.755 116.474 115.700 0.031 0.000 2.652 253 S HA 0.638 5.108 4.470 0.000 0.000 0.270 253 S C 1.340 175.956 174.600 0.027 0.000 1.243 253 S CA -0.443 57.774 58.200 0.028 0.000 0.999 253 S CB 0.735 63.946 63.200 0.017 0.000 0.973 253 S HN 1.316 nan 8.310 nan 0.000 0.544 254 A N 1.660 124.496 122.820 0.027 0.000 1.908 254 A HA 0.110 4.430 4.320 0.000 0.000 0.218 254 A C 2.384 179.982 177.584 0.024 0.000 1.181 254 A CA 1.892 53.944 52.037 0.025 0.000 0.627 254 A CB -1.715 17.299 19.000 0.025 0.000 0.818 254 A HN 1.393 nan 8.150 nan 0.000 0.445 255 A N -0.321 122.512 122.820 0.023 0.000 1.933 255 A HA -0.175 4.145 4.320 0.000 0.000 0.218 255 A C 1.844 179.444 177.584 0.026 0.000 1.175 255 A CA 1.649 53.700 52.037 0.024 0.000 0.628 255 A CB -0.530 18.482 19.000 0.019 0.000 0.814 255 A HN 0.644 nan 8.150 nan 0.000 0.444 256 E N -0.686 119.529 120.200 0.026 0.000 2.333 256 E HA -0.077 4.273 4.350 0.000 0.000 0.198 256 E C 1.666 178.286 176.600 0.033 0.000 1.007 256 E CA 1.009 57.428 56.400 0.032 0.000 0.845 256 E CB -0.041 29.683 29.700 0.041 0.000 0.766 256 E HN 0.484 nan 8.360 nan 0.000 0.507 257 V N 0.104 120.036 119.914 0.030 0.000 2.521 257 V HA -0.159 3.961 4.120 0.000 0.000 0.239 257 V C 2.315 178.428 176.094 0.031 0.000 1.053 257 V CA 1.374 63.691 62.300 0.028 0.000 1.073 257 V CB -0.080 31.756 31.823 0.022 0.000 0.746 257 V HN 0.316 nan 8.190 nan 0.000 0.476 258 S N 0.197 115.914 115.700 0.029 0.000 2.400 258 S HA -0.286 4.184 4.470 0.000 0.000 0.232 258 S C 1.595 176.219 174.600 0.040 0.000 1.025 258 S CA 1.866 60.083 58.200 0.028 0.000 0.993 258 S CB -0.602 62.613 63.200 0.025 0.000 0.808 258 S HN 0.552 nan 8.310 nan 0.000 0.478 259 D N 1.415 121.843 120.400 0.046 0.000 2.144 259 D HA -0.038 4.602 4.640 0.000 0.000 0.199 259 D C 2.063 178.420 176.300 0.095 0.000 0.984 259 D CA 1.106 55.143 54.000 0.062 0.000 0.834 259 D CB -0.430 40.397 40.800 0.046 0.000 0.955 259 D HN 0.392 nan 8.370 nan 0.000 0.465 260 V N 0.434 120.398 119.914 0.083 0.000 2.358 260 V HA -0.185 3.936 4.120 0.000 0.000 0.246 260 V C 2.657 178.832 176.094 0.135 0.000 1.047 260 V CA 0.878 63.250 62.300 0.121 0.000 1.035 260 V CB -0.465 31.405 31.823 0.079 0.000 0.658 260 V HN 0.052 nan 8.190 nan 0.000 0.452 261 V N -0.097 119.859 119.914 0.071 0.000 2.287 261 V HA -0.261 3.859 4.120 0.000 0.000 0.248 261 V C 2.306 178.412 176.094 0.020 0.000 1.053 261 V CA 2.066 64.385 62.300 0.031 0.000 1.027 261 V CB -0.586 31.238 31.823 0.002 0.000 0.646 261 V HN 0.399 nan 8.190 nan 0.000 0.447 262 I N -0.618 119.976 120.570 0.040 0.000 2.226 262 I HA -0.223 3.947 4.170 0.000 0.000 0.245 262 I C 2.164 178.325 176.117 0.075 0.000 1.100 262 I CA 1.594 62.914 61.300 0.034 0.000 1.374 262 I CB -0.708 37.327 38.000 0.058 0.000 1.057 262 I HN 0.350 nan 8.210 nan 0.000 0.413 263 F N 0.903 120.860 119.950 0.012 0.000 2.102 263 F HA -0.197 4.330 4.527 0.000 0.000 0.298 263 F C 2.165 177.978 175.800 0.022 0.000 1.105 263 F CA 1.648 59.661 58.000 0.022 0.000 1.239 263 F CB -0.500 38.511 39.000 0.020 0.000 0.991 263 F HN -0.055 nan 8.300 nan 0.000 0.474 264 L N -0.676 120.462 121.223 -0.141 0.000 2.265 264 L HA -0.262 4.078 4.340 0.000 0.000 0.215 264 L C 2.228 178.972 176.870 -0.209 0.000 1.117 264 L CA 0.794 55.501 54.840 -0.223 0.000 0.782 264 L CB -0.819 41.220 42.059 -0.033 0.000 0.914 264 L HN 0.314 nan 8.230 nan 0.000 0.441 265 C N -1.066 118.146 119.300 -0.147 0.000 2.563 265 C HA 0.055 4.515 4.460 0.000 0.000 0.268 265 C C 1.863 176.820 174.990 -0.054 0.000 1.365 265 C CA -0.218 58.748 59.018 -0.086 0.000 1.754 265 C CB -0.758 26.923 27.740 -0.099 0.000 1.932 265 C HN 0.564 nan 8.230 nan 0.000 0.536 266 S N 1.334 116.954 115.700 -0.134 0.000 2.593 266 S HA 0.138 4.608 4.470 0.000 0.000 0.269 266 S C 1.212 175.735 174.600 -0.129 0.000 1.334 266 S CA 0.408 58.551 58.200 -0.095 0.000 1.015 266 S CB 0.852 63.993 63.200 -0.098 0.000 0.912 266 S HN 0.580 nan 8.310 nan 0.000 0.541 267 S N 1.428 117.090 115.700 -0.063 0.000 2.442 267 S HA -0.101 4.369 4.470 0.000 0.000 0.236 267 S C 1.373 175.938 174.600 -0.058 0.000 1.007 267 S CA 0.774 58.944 58.200 -0.050 0.000 0.965 267 S CB -0.556 62.627 63.200 -0.027 0.000 0.773 267 S HN 0.790 nan 8.310 nan 0.000 0.504 268 K N 1.085 121.437 120.400 -0.079 0.000 2.439 268 K HA 0.194 4.514 4.320 0.000 0.000 0.197 268 K C 1.469 178.008 176.600 -0.102 0.000 1.041 268 K CA 0.805 57.074 56.287 -0.031 0.000 0.970 268 K CB -0.183 32.372 32.500 0.092 0.000 0.773 268 K HN 0.526 nan 8.250 nan 0.000 0.479 269 A N 1.452 124.100 122.820 -0.287 0.000 2.460 269 A HA 0.023 4.344 4.320 0.000 0.000 0.258 269 A C 1.338 178.869 177.584 -0.088 0.000 1.300 269 A CA -0.266 51.604 52.037 -0.280 0.000 0.913 269 A CB -0.229 18.398 19.000 -0.621 0.000 1.031 269 A HN 0.273 nan 8.150 nan 0.000 0.512 270 K N -1.697 118.690 120.400 -0.021 0.000 2.519 270 K HA -0.116 4.204 4.320 0.000 0.000 0.196 270 K C 0.987 177.651 176.600 0.108 0.000 1.041 270 K CA 1.293 57.600 56.287 0.033 0.000 0.954 270 K CB -0.341 32.185 32.500 0.043 0.000 0.774 270 K HN 0.401 nan 8.250 nan 0.000 0.480 271 Y N 1.317 121.609 120.300 -0.014 0.000 2.458 271 Y HA 0.362 4.912 4.550 0.000 0.000 0.256 271 Y C 0.029 175.932 175.900 0.005 0.000 1.159 271 Y CA -0.992 57.109 58.100 0.003 0.000 1.261 271 Y CB 0.610 39.077 38.460 0.012 0.000 1.119 271 Y HN -0.095 nan 8.280 nan 0.000 0.524 272 I N 0.831 121.416 120.570 0.025 0.000 2.315 272 I HA 0.282 4.452 4.170 0.000 0.000 0.291 272 I C 0.036 176.117 176.117 -0.061 0.000 1.006 272 I CA -0.058 61.234 61.300 -0.014 0.000 1.265 272 I CB 1.295 39.312 38.000 0.029 0.000 1.387 272 I HN -0.090 nan 8.210 nan 0.000 0.475 273 T N 3.444 117.949 114.554 -0.083 0.000 2.942 273 T HA 0.505 4.855 4.350 0.000 0.000 0.327 273 T C 0.238 174.899 174.700 -0.065 0.000 1.360 273 T CA 0.263 62.318 62.100 -0.074 0.000 1.055 273 T CB 1.404 70.218 68.868 -0.090 0.000 1.261 273 T HN 0.962 nan 8.240 nan 0.000 0.485 274 G N 2.331 111.101 108.800 -0.050 0.000 2.160 274 G HA2 -0.187 3.773 3.960 0.000 0.000 0.251 274 G HA3 -0.187 3.773 3.960 0.000 0.000 0.251 274 G C 0.191 175.073 174.900 -0.031 0.000 1.008 274 G CA 1.102 46.177 45.100 -0.042 0.000 0.724 274 G HN 1.503 nan 8.290 nan 0.000 0.514 275 T N -3.391 111.149 114.554 -0.024 0.000 2.888 275 T HA 0.706 5.056 4.350 0.000 0.000 0.288 275 T C -0.125 174.570 174.700 -0.009 0.000 1.063 275 T CA -0.346 61.746 62.100 -0.012 0.000 1.010 275 T CB 2.645 71.513 68.868 0.000 0.000 1.214 275 T HN 0.652 nan 8.240 nan 0.000 0.533 276 C N 1.273 120.570 119.300 -0.004 0.000 2.455 276 C HA 0.781 5.241 4.460 0.000 0.000 0.320 276 C C -0.298 174.697 174.990 0.009 0.000 1.226 276 C CA -0.562 58.454 59.018 -0.003 0.000 1.569 276 C CB 1.162 28.895 27.740 -0.012 0.000 2.200 276 C HN 0.795 nan 8.230 nan 0.000 0.491 277 V N 3.886 123.810 119.914 0.016 0.000 2.378 277 V HA 0.325 4.445 4.120 0.000 0.000 0.288 277 V C -0.002 176.101 176.094 0.015 0.000 1.016 277 V CA -0.569 61.746 62.300 0.025 0.000 0.840 277 V CB 1.147 32.999 31.823 0.049 0.000 0.994 277 V HN 0.786 nan 8.190 nan 0.000 0.431 278 K N 3.137 123.542 120.400 0.008 0.000 2.249 278 K HA 0.516 4.836 4.320 0.000 0.000 0.280 278 K C -0.596 176.009 176.600 0.009 0.000 1.033 278 K CA -0.299 55.991 56.287 0.004 0.000 0.946 278 K CB 1.571 34.070 32.500 -0.002 0.000 1.005 278 K HN 0.473 nan 8.250 nan 0.000 0.469 279 V N 4.237 124.159 119.914 0.013 0.000 2.320 279 V HA 0.051 4.171 4.120 0.000 0.000 0.257 279 V C -0.399 175.708 176.094 0.021 0.000 0.996 279 V CA -0.451 61.859 62.300 0.017 0.000 0.928 279 V CB 0.340 32.176 31.823 0.022 0.000 1.169 279 V HN 0.881 nan 8.190 nan 0.000 0.475 280 D N 0.989 121.402 120.400 0.021 0.000 2.527 280 D HA 0.157 4.797 4.640 0.000 0.000 0.224 280 D C 1.378 177.695 176.300 0.028 0.000 1.217 280 D CA 0.347 54.373 54.000 0.043 0.000 0.819 280 D CB 0.596 41.439 40.800 0.071 0.000 1.061 280 D HN 0.542 nan 8.370 nan 0.000 0.515 281 G N 0.596 109.387 108.800 -0.016 0.000 2.258 281 G HA2 -0.066 3.894 3.960 0.000 0.000 0.274 281 G HA3 -0.066 3.894 3.960 0.000 0.000 0.274 281 G C 1.251 176.110 174.900 -0.069 0.000 1.021 281 G CA 0.725 45.774 45.100 -0.085 0.000 0.798 281 G HN 1.432 nan 8.290 nan 0.000 0.507 282 G N -1.996 106.793 108.800 -0.018 0.000 2.159 282 G HA2 -0.306 3.654 3.960 0.000 0.000 0.256 282 G HA3 -0.306 3.654 3.960 0.000 0.000 0.256 282 G C 0.933 175.878 174.900 0.075 0.000 0.977 282 G CA 1.104 46.203 45.100 -0.000 0.000 0.652 282 G HN 1.329 nan 8.290 nan 0.000 0.531 283 Y N 2.540 122.800 120.300 -0.068 0.000 2.207 283 Y HA -0.137 4.413 4.550 0.000 0.000 0.287 283 Y C 2.805 178.673 175.900 -0.053 0.000 1.156 283 Y CA 2.115 60.178 58.100 -0.062 0.000 1.182 283 Y CB -0.598 37.824 38.460 -0.064 0.000 0.979 283 Y HN 0.651 nan 8.280 nan 0.000 0.521 284 S N -0.773 114.889 115.700 -0.063 0.000 2.595 284 S HA -0.065 4.405 4.470 0.000 0.000 0.235 284 S C 1.601 176.137 174.600 -0.106 0.000 0.974 284 S CA 0.835 58.944 58.200 -0.151 0.000 0.942 284 S CB -0.860 62.282 63.200 -0.096 0.000 0.766 284 S HN 0.481 nan 8.310 nan 0.000 0.536 285 L N 1.783 122.971 121.223 -0.058 0.000 2.567 285 L HA 0.167 4.507 4.340 0.000 0.000 0.225 285 L C 1.367 178.214 176.870 -0.040 0.000 1.119 285 L CA 0.241 55.057 54.840 -0.041 0.000 0.871 285 L CB -0.606 41.440 42.059 -0.021 0.000 1.036 285 L HN 0.429 nan 8.230 nan 0.000 0.459 286 T N -1.071 113.453 114.554 -0.050 0.000 2.874 286 T HA 0.564 4.914 4.350 0.000 0.000 0.281 286 T C 0.081 174.745 174.700 -0.061 0.000 0.994 286 T CA -0.663 61.419 62.100 -0.029 0.000 1.015 286 T CB 1.633 70.525 68.868 0.040 0.000 1.028 286 T HN 0.105 nan 8.240 nan 0.000 0.523 287 R N 0.160 120.641 120.500 -0.032 0.000 2.888 287 R HA 0.784 5.124 4.340 0.000 0.000 0.266 287 R C 0.048 176.337 176.300 -0.019 0.000 1.020 287 R CA -0.978 55.101 56.100 -0.035 0.000 0.963 287 R CB 1.288 31.574 30.300 -0.024 0.000 1.197 287 R HN 0.893 nan 8.270 nan 0.000 0.481 288 A N 0.000 122.808 122.820 -0.020 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 288 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486