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 2g0t_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXDLWKLYQP GTPAAIVAWG QLGTAHAKTT YGLLRHSRLF KPVCVVAEHE DATA SEQUENCE GKXASDFVKP VRYDVPVVSS VEKAKEXGAE VLIIGVSNPG GYLEEQIATL DATA SEQUENCE VKKALSLGXD VISGLHFKIS QQTEFLKIAH ENGTRIIDIR IPPLELDVLR DATA SEQUENCE GGIYRKKIKV VGVFGTDCVV GKRTTAVQLW ERALEKGIKA GFLATGQTGI DATA SEQUENCE LIGADAGYVI DAVPADFVSG VVEKAVLKLE KTGKEIVFVE GQGALRHPAY DATA SEQUENCE GQVTLGLLYG SNPDVVFLVH DPSRDHFESF PEIPKKPDFE EERRLIETLS DATA SEQUENCE NAKVIGGVSL NGGFETDLPV YDPFNTDDLD EXLERAXVW 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.355 175.328 0.046 0.000 0.993 0 H CA 0.000 56.086 56.048 0.063 0.000 1.023 0 H CB 0.000 29.786 29.762 0.039 0.000 1.292 3 L N 2.000 123.270 121.223 0.080 0.000 2.141 3 L HA -0.013 4.327 4.340 0.000 0.000 0.209 3 L C 1.778 178.636 176.870 -0.019 0.000 1.094 3 L CA 0.814 55.691 54.840 0.062 0.000 0.763 3 L CB -0.163 41.923 42.059 0.045 0.000 0.908 3 L HN 0.484 nan 8.230 nan 0.000 0.437 4 W N 0.533 121.849 121.300 0.028 0.000 2.392 4 W HA -0.159 4.501 4.660 0.000 0.000 0.279 4 W C 2.470 178.979 176.519 -0.017 0.000 1.225 4 W CA 0.492 57.837 57.345 -0.001 0.000 1.233 4 W CB -0.134 29.330 29.460 0.007 0.000 1.122 4 W HN -0.059 nan 8.180 nan 0.000 0.561 5 K N 0.074 120.574 120.400 0.166 0.000 2.103 5 K HA -0.021 4.299 4.320 0.000 0.000 0.204 5 K C 1.815 178.395 176.600 -0.032 0.000 1.052 5 K CA 1.145 57.471 56.287 0.065 0.000 0.945 5 K CB -0.581 31.945 32.500 0.044 0.000 0.722 5 K HN 0.164 nan 8.250 nan 0.000 0.443 6 L N -1.282 119.876 121.223 -0.108 0.000 2.307 6 L HA 0.089 4.429 4.340 0.000 0.000 0.211 6 L C -0.058 176.421 176.870 -0.652 0.000 1.099 6 L CA 0.261 54.877 54.840 -0.374 0.000 0.816 6 L CB 0.047 41.824 42.059 -0.470 0.000 0.952 6 L HN 0.021 nan 8.230 nan 0.000 0.455 7 Y N -0.922 119.341 120.300 -0.063 0.000 2.462 7 Y HA 0.481 5.031 4.550 0.000 0.000 0.346 7 Y C 0.100 175.913 175.900 -0.144 0.000 0.976 7 Y CA -1.282 56.752 58.100 -0.110 0.000 1.044 7 Y CB 1.314 39.670 38.460 -0.174 0.000 1.230 7 Y HN -0.171 nan 8.280 nan 0.000 0.455 8 Q N 3.670 123.510 119.800 0.067 0.000 2.340 8 Q HA 0.342 4.682 4.340 0.000 0.000 0.249 8 Q C -2.623 173.365 176.000 -0.022 0.000 0.957 8 Q CA -2.065 53.761 55.803 0.039 0.000 0.882 8 Q CB 0.700 29.467 28.738 0.047 0.000 1.235 8 Q HN 0.236 nan 8.270 nan 0.000 0.439 9 P HA 0.122 nan 4.420 nan 0.000 0.267 9 P C -0.062 177.224 177.300 -0.023 0.000 1.205 9 P CA 0.999 64.116 63.100 0.029 0.000 0.765 9 P CB 0.633 32.456 31.700 0.205 0.000 0.828 10 G N 1.638 110.382 108.800 -0.093 0.000 2.159 10 G HA2 -0.215 3.745 3.960 0.000 0.000 0.227 10 G HA3 -0.215 3.745 3.960 0.000 0.000 0.227 10 G C 0.266 175.136 174.900 -0.049 0.000 0.986 10 G CA -0.209 44.854 45.100 -0.062 0.000 0.651 10 G HN 0.561 nan 8.290 nan 0.000 0.523 11 T N 4.284 118.798 114.554 -0.066 0.000 2.778 11 T HA 0.385 4.735 4.350 0.000 0.000 0.282 11 T C -1.806 172.937 174.700 0.071 0.000 0.983 11 T CA 0.377 62.490 62.100 0.021 0.000 1.193 11 T CB 1.060 69.958 68.868 0.050 0.000 0.938 11 T HN 0.288 nan 8.240 nan 0.000 0.523 12 P HA 0.334 nan 4.420 nan 0.000 0.266 12 P C -1.088 176.209 177.300 -0.005 0.000 1.215 12 P CA -0.318 62.787 63.100 0.010 0.000 0.763 12 P CB 0.464 32.163 31.700 -0.003 0.000 0.806 13 A N 3.423 126.225 122.820 -0.031 0.000 2.365 13 A HA 0.740 5.060 4.320 0.000 0.000 0.318 13 A C -0.547 176.977 177.584 -0.099 0.000 1.091 13 A CA -0.800 51.167 52.037 -0.117 0.000 0.763 13 A CB 1.583 20.450 19.000 -0.221 0.000 1.248 13 A HN 0.513 nan 8.150 nan 0.000 0.442 14 A N 2.080 124.832 122.820 -0.113 0.000 2.276 14 A HA 0.696 5.016 4.320 0.000 0.000 0.316 14 A C -0.473 177.054 177.584 -0.095 0.000 1.229 14 A CA -0.351 51.642 52.037 -0.074 0.000 0.851 14 A CB 0.040 19.005 19.000 -0.059 0.000 1.165 14 A HN 0.715 nan 8.150 nan 0.000 0.513 15 I N 3.101 123.636 120.570 -0.059 0.000 2.339 15 I HA 0.240 4.410 4.170 0.000 0.000 0.290 15 I C -0.460 175.642 176.117 -0.025 0.000 0.994 15 I CA -0.826 60.437 61.300 -0.062 0.000 1.191 15 I CB 1.789 39.764 38.000 -0.041 0.000 1.343 15 I HN 0.275 nan 8.210 nan 0.000 0.458 16 V N 6.182 126.080 119.914 -0.026 0.000 2.427 16 V HA 0.244 4.364 4.120 0.000 0.000 0.268 16 V C 0.951 177.063 176.094 0.030 0.000 1.046 16 V CA 0.104 62.422 62.300 0.029 0.000 0.970 16 V CB 0.995 32.829 31.823 0.019 0.000 1.001 16 V HN 0.955 nan 8.190 nan 0.000 0.476 17 A N 5.401 128.255 122.820 0.056 0.000 2.571 17 A HA 0.189 4.509 4.320 0.000 0.000 0.274 17 A C 0.455 178.077 177.584 0.063 0.000 1.196 17 A CA -0.494 51.547 52.037 0.008 0.000 0.957 17 A CB 0.104 19.065 19.000 -0.064 0.000 1.150 17 A HN 0.832 nan 8.150 nan 0.000 0.539 18 W N 1.032 122.301 121.300 -0.051 0.000 2.493 18 W HA 0.145 4.805 4.660 -0.000 0.000 0.337 18 W C 1.097 177.607 176.519 -0.014 0.000 1.234 18 W CA 2.607 59.932 57.345 -0.033 0.000 1.286 18 W CB -0.173 29.265 29.460 -0.037 0.000 1.188 18 W HN 0.875 nan 8.180 nan 0.000 0.564 19 G N 3.848 112.589 108.800 -0.097 0.000 2.189 19 G HA2 -0.361 3.599 3.960 0.000 0.000 0.267 19 G HA3 -0.361 3.599 3.960 0.000 0.000 0.267 19 G C 0.742 175.665 174.900 0.038 0.000 0.975 19 G CA 0.844 45.951 45.100 0.010 0.000 0.644 19 G HN 0.609 nan 8.290 nan 0.000 0.537 20 Q N -1.302 118.515 119.800 0.028 0.000 2.140 20 Q HA 0.383 4.723 4.340 0.000 0.000 0.227 20 Q C 0.449 176.475 176.000 0.045 0.000 0.798 20 Q CA -0.526 55.312 55.803 0.060 0.000 0.987 20 Q CB 0.950 29.728 28.738 0.067 0.000 1.161 20 Q HN 0.407 nan 8.270 nan 0.000 0.480 21 L N 1.013 122.214 121.223 -0.036 0.000 2.477 21 L HA 0.243 4.583 4.340 0.000 0.000 0.272 21 L C 0.974 177.872 176.870 0.048 0.000 1.157 21 L CA 1.840 56.633 54.840 -0.078 0.000 0.889 21 L CB 0.265 42.087 42.059 -0.395 0.000 1.158 21 L HN 0.386 nan 8.230 nan 0.000 0.473 22 G N 1.766 110.721 108.800 0.258 0.000 2.144 22 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 22 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 22 G C 0.220 175.250 174.900 0.216 0.000 0.988 22 G CA 0.253 45.513 45.100 0.266 0.000 0.659 22 G HN 1.034 nan 8.290 nan 0.000 0.522 23 T N -3.593 111.118 114.554 0.262 0.000 2.926 23 T HA 0.823 5.173 4.350 0.000 0.000 0.289 23 T C 1.444 176.276 174.700 0.219 0.000 1.054 23 T CA 0.359 62.580 62.100 0.201 0.000 1.015 23 T CB 1.733 70.739 68.868 0.230 0.000 1.167 23 T HN 1.356 nan 8.240 nan 0.000 0.526 24 A N -0.126 122.716 122.820 0.037 0.000 2.067 24 A HA -0.041 4.279 4.320 0.000 0.000 0.219 24 A C 2.012 179.537 177.584 -0.098 0.000 1.158 24 A CA 1.017 53.038 52.037 -0.027 0.000 0.661 24 A CB -1.222 17.668 19.000 -0.183 0.000 0.801 24 A HN 0.953 nan 8.150 nan 0.000 0.452 25 H N -0.396 118.720 119.070 0.076 0.000 2.491 25 H HA 0.057 4.613 4.556 0.000 0.000 0.290 25 H C 1.678 176.963 175.328 -0.071 0.000 1.050 25 H CA 1.060 57.116 56.048 0.013 0.000 1.309 25 H CB -0.129 29.642 29.762 0.015 0.000 1.392 25 H HN 0.494 nan 8.280 nan 0.000 0.554 26 A N 1.995 124.757 122.820 -0.095 0.000 2.579 26 A HA 0.043 4.363 4.320 0.000 0.000 0.273 26 A C 2.032 179.138 177.584 -0.797 0.000 1.363 26 A CA -0.355 51.434 52.037 -0.413 0.000 0.953 26 A CB -0.381 18.328 19.000 -0.485 0.000 1.034 26 A HN 0.484 nan 8.150 nan 0.000 0.536 27 K N -1.016 119.186 120.400 -0.330 0.000 2.074 27 K HA -0.172 4.148 4.320 0.000 0.000 0.209 27 K C 1.436 177.986 176.600 -0.084 0.000 1.048 27 K CA 2.121 58.350 56.287 -0.096 0.000 0.926 27 K CB -0.907 31.628 32.500 0.059 0.000 0.713 27 K HN 0.179 nan 8.250 nan 0.000 0.444 28 T N 1.151 115.647 114.554 -0.096 0.000 2.720 28 T HA -0.123 4.227 4.350 0.000 0.000 0.268 28 T C 1.894 176.566 174.700 -0.046 0.000 1.037 28 T CA 2.036 64.116 62.100 -0.035 0.000 1.144 28 T CB -0.526 68.323 68.868 -0.032 0.000 0.864 28 T HN 0.428 nan 8.240 nan 0.000 0.444 29 T N 1.249 115.703 114.554 -0.167 0.000 2.720 29 T HA -0.114 4.236 4.350 0.000 0.000 0.268 29 T C 1.681 176.401 174.700 0.034 0.000 1.037 29 T CA 1.292 63.322 62.100 -0.117 0.000 1.144 29 T CB -0.476 68.260 68.868 -0.220 0.000 0.864 29 T HN 0.418 nan 8.240 nan 0.000 0.444 30 Y N 1.490 121.834 120.300 0.074 0.000 2.145 30 Y HA 0.069 4.619 4.550 0.000 0.000 0.286 30 Y C 2.834 178.806 175.900 0.121 0.000 1.145 30 Y CA 0.172 58.322 58.100 0.085 0.000 1.148 30 Y CB -1.508 36.998 38.460 0.076 0.000 0.981 30 Y HN 0.250 nan 8.280 nan 0.000 0.507 31 G N 0.185 109.147 108.800 0.271 0.000 2.446 31 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 31 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 31 G C 1.789 176.855 174.900 0.277 0.000 1.168 31 G CA 1.178 46.446 45.100 0.279 0.000 0.771 31 G HN 0.374 nan 8.290 nan 0.000 0.551 32 L N -0.066 121.284 121.223 0.212 0.000 2.056 32 L HA 0.029 4.369 4.340 0.000 0.000 0.207 32 L C 2.831 179.853 176.870 0.253 0.000 1.078 32 L CA 0.584 55.551 54.840 0.211 0.000 0.749 32 L CB -0.336 41.801 42.059 0.130 0.000 0.901 32 L HN 0.170 nan 8.230 nan 0.000 0.433 33 L N -0.832 120.526 121.223 0.225 0.000 2.275 33 L HA -0.143 4.197 4.340 0.000 0.000 0.215 33 L C 2.522 179.465 176.870 0.121 0.000 1.119 33 L CA 0.979 55.959 54.840 0.232 0.000 0.790 33 L CB -0.373 41.799 42.059 0.188 0.000 0.919 33 L HN 0.246 nan 8.230 nan 0.000 0.443 34 R N -1.745 118.787 120.500 0.054 0.000 2.175 34 R HA 0.101 4.441 4.340 0.000 0.000 0.202 34 R C 0.971 176.985 176.300 -0.476 0.000 1.018 34 R CA 0.488 56.443 56.100 -0.241 0.000 1.029 34 R CB 0.359 30.536 30.300 -0.205 0.000 0.959 34 R HN 0.375 nan 8.270 nan 0.000 0.480 35 H N -1.466 117.705 119.070 0.169 0.000 3.297 35 H HA 0.142 4.698 4.556 0.000 0.000 0.254 35 H C -0.254 175.235 175.328 0.269 0.000 1.192 35 H CA -0.238 55.919 56.048 0.182 0.000 1.058 35 H CB 0.789 30.637 29.762 0.143 0.000 1.777 35 H HN -0.045 nan 8.280 nan 0.000 0.696 36 S N 1.417 117.358 115.700 0.402 0.000 2.575 36 S HA -0.007 4.463 4.470 0.000 0.000 0.295 36 S C 1.444 176.212 174.600 0.281 0.000 1.267 36 S CA 0.122 58.510 58.200 0.313 0.000 1.074 36 S CB 0.842 64.167 63.200 0.208 0.000 0.829 36 S HN 0.538 nan 8.310 nan 0.000 0.497 37 R N 2.800 123.459 120.500 0.265 0.000 2.287 37 R HA 0.173 4.513 4.340 0.000 0.000 0.197 37 R C 1.625 178.018 176.300 0.154 0.000 0.900 37 R CA 0.117 56.374 56.100 0.263 0.000 1.052 37 R CB -0.162 30.381 30.300 0.405 0.000 1.117 37 R HN 0.653 nan 8.270 nan 0.000 0.568 38 L N 0.061 121.195 121.223 -0.147 0.000 2.187 38 L HA 0.343 4.683 4.340 0.000 0.000 0.197 38 L C -0.235 176.279 176.870 -0.594 0.000 1.090 38 L CA 1.368 55.765 54.840 -0.738 0.000 0.781 38 L CB -0.420 40.752 42.059 -1.479 0.000 0.956 38 L HN -0.145 nan 8.230 nan 0.000 0.463 39 F N 1.544 121.365 119.950 -0.216 0.000 2.429 39 F HA 0.284 4.811 4.527 0.000 0.000 0.348 39 F C 0.775 176.462 175.800 -0.189 0.000 1.109 39 F CA -0.199 57.684 58.000 -0.195 0.000 1.232 39 F CB 0.160 39.038 39.000 -0.203 0.000 1.157 39 F HN -0.024 nan 8.300 nan 0.000 0.564 40 K N 5.095 125.483 120.400 -0.020 0.000 2.264 40 K HA 0.363 4.683 4.320 0.000 0.000 0.277 40 K C -2.787 173.738 176.600 -0.126 0.000 1.067 40 K CA -1.897 54.292 56.287 -0.164 0.000 0.900 40 K CB 0.788 33.211 32.500 -0.128 0.000 1.124 40 K HN 0.194 nan 8.250 nan 0.000 0.469 41 P HA -0.027 nan 4.420 nan 0.000 0.271 41 P C -0.002 177.267 177.300 -0.052 0.000 1.220 41 P CA -0.294 62.760 63.100 -0.077 0.000 0.768 41 P CB 1.302 32.991 31.700 -0.018 0.000 0.848 42 V N 2.618 122.517 119.914 -0.025 0.000 3.048 42 V HA 0.078 4.198 4.120 0.000 0.000 0.241 42 V C 0.885 176.987 176.094 0.012 0.000 1.129 42 V CA 1.141 63.436 62.300 -0.008 0.000 1.128 42 V CB 0.259 32.073 31.823 -0.015 0.000 0.849 42 V HN 0.849 nan 8.190 nan 0.000 0.475 43 C N -2.635 116.672 119.300 0.012 0.000 3.259 43 C HA 0.762 5.222 4.460 0.000 0.000 0.344 43 C C -1.029 173.975 174.990 0.023 0.000 1.401 43 C CA -0.940 58.094 59.018 0.026 0.000 1.219 43 C CB 1.100 28.855 27.740 0.025 0.000 1.521 43 C HN -0.091 nan 8.230 nan 0.000 0.455 44 V N 1.428 121.362 119.914 0.033 0.000 2.495 44 V HA 0.600 4.720 4.120 0.000 0.000 0.298 44 V C -0.249 175.869 176.094 0.040 0.000 1.031 44 V CA -0.377 61.938 62.300 0.026 0.000 0.871 44 V CB 1.746 33.580 31.823 0.018 0.000 0.988 44 V HN 0.824 nan 8.190 nan 0.000 0.432 45 V N 4.720 124.674 119.914 0.065 0.000 2.334 45 V HA 0.821 4.941 4.120 0.000 0.000 0.267 45 V C 0.379 176.611 176.094 0.230 0.000 1.040 45 V CA 0.139 62.532 62.300 0.155 0.000 0.866 45 V CB 0.670 32.581 31.823 0.146 0.000 1.019 45 V HN 1.062 nan 8.190 nan 0.000 0.468 46 A N 4.010 126.901 122.820 0.120 0.000 2.610 46 A HA 0.693 5.013 4.320 0.000 0.000 0.291 46 A C 0.415 177.603 177.584 -0.660 0.000 1.086 46 A CA -0.604 51.298 52.037 -0.225 0.000 0.677 46 A CB 1.292 20.159 19.000 -0.222 0.000 1.278 46 A HN 0.672 nan 8.150 nan 0.000 0.414 47 E N 1.527 120.896 120.200 -1.385 0.000 2.385 47 E HA -0.065 4.285 4.350 0.000 0.000 0.201 47 E C -0.705 175.403 176.600 -0.820 0.000 1.250 47 E CA 0.507 56.172 56.400 -1.225 0.000 1.104 47 E CB -0.737 28.182 29.700 -1.302 0.000 1.174 47 E HN 0.554 nan 8.360 nan 0.000 0.461 48 H N 0.724 119.620 119.070 -0.290 0.000 2.448 48 H HA 0.251 4.807 4.556 0.000 0.000 0.237 48 H C -0.655 174.665 175.328 -0.015 0.000 1.391 48 H CA -0.789 55.202 56.048 -0.095 0.000 1.477 48 H CB 0.568 30.316 29.762 -0.023 0.000 1.520 48 H HN 0.126 nan 8.280 nan 0.000 0.502 49 E N 0.520 120.750 120.200 0.049 0.000 2.452 49 E HA 0.172 4.522 4.350 0.000 0.000 0.261 49 E C 1.302 177.955 176.600 0.088 0.000 0.987 49 E CA 1.395 57.832 56.400 0.061 0.000 0.926 49 E CB 0.288 30.012 29.700 0.039 0.000 0.934 49 E HN 0.864 nan 8.360 nan 0.000 0.452 50 G N 3.524 112.373 108.800 0.082 0.000 2.176 50 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 50 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 50 G C 0.260 175.213 174.900 0.089 0.000 0.979 50 G CA 0.585 45.730 45.100 0.075 0.000 0.641 50 G HN 0.485 nan 8.290 nan 0.000 0.530 54 S N 1.106 116.863 115.700 0.095 0.000 2.440 54 S HA -0.178 4.292 4.470 0.000 0.000 0.238 54 S C 0.953 175.537 174.600 -0.025 0.000 1.010 54 S CA 1.583 59.798 58.200 0.025 0.000 0.972 54 S CB -0.510 62.689 63.200 -0.002 0.000 0.774 54 S HN 0.487 nan 8.310 nan 0.000 0.501 55 D N 0.270 120.643 120.400 -0.046 0.000 2.347 55 D HA 0.114 4.754 4.640 0.000 0.000 0.215 55 D C 0.666 176.649 176.300 -0.528 0.000 0.976 55 D CA 0.710 54.536 54.000 -0.289 0.000 0.884 55 D CB -0.112 40.436 40.800 -0.420 0.000 0.915 55 D HN 0.555 nan 8.370 nan 0.000 0.526 56 F N -0.604 119.300 119.950 -0.076 0.000 2.740 56 F HA 0.186 4.713 4.527 0.000 0.000 0.304 56 F C 0.530 176.275 175.800 -0.092 0.000 1.098 56 F CA -0.244 57.707 58.000 -0.082 0.000 1.258 56 F CB 1.147 40.103 39.000 -0.073 0.000 1.061 56 F HN -0.306 nan 8.300 nan 0.000 0.598 57 V N 0.997 120.946 119.914 0.058 0.000 2.777 57 V HA 0.550 4.670 4.120 0.000 0.000 0.306 57 V C -1.549 174.489 176.094 -0.094 0.000 1.112 57 V CA -0.470 61.761 62.300 -0.114 0.000 0.917 57 V CB 2.084 33.744 31.823 -0.273 0.000 1.018 57 V HN 0.083 nan 8.190 nan 0.000 0.426 58 K N 6.489 126.808 120.400 -0.134 0.000 2.501 58 K HA 0.664 4.984 4.320 0.000 0.000 0.252 58 K C -2.696 173.824 176.600 -0.133 0.000 0.934 58 K CA -1.373 54.847 56.287 -0.112 0.000 0.797 58 K CB 2.478 34.918 32.500 -0.100 0.000 1.270 58 K HN 0.685 nan 8.250 nan 0.000 0.431 59 P HA 0.432 nan 4.420 nan 0.000 0.280 59 P C -0.990 176.254 177.300 -0.093 0.000 1.272 59 P CA -0.685 62.353 63.100 -0.103 0.000 0.819 59 P CB 1.029 32.663 31.700 -0.109 0.000 1.122 60 V N -2.316 117.546 119.914 -0.087 0.000 3.049 60 V HA 0.525 4.645 4.120 0.000 0.000 0.309 60 V C 1.121 177.121 176.094 -0.157 0.000 1.148 60 V CA -0.884 61.363 62.300 -0.088 0.000 0.990 60 V CB 2.171 33.982 31.823 -0.021 0.000 1.039 60 V HN 0.681 nan 8.190 nan 0.000 0.430 61 R N 1.211 121.550 120.500 -0.269 0.000 2.090 61 R HA 0.221 4.561 4.340 0.000 0.000 0.219 61 R C -0.300 175.643 176.300 -0.594 0.000 1.100 61 R CA 0.658 56.455 56.100 -0.504 0.000 0.991 61 R CB 0.160 30.015 30.300 -0.742 0.000 0.893 61 R HN 0.755 nan 8.270 nan 0.000 0.443 62 Y N 1.367 121.665 120.300 -0.004 0.000 2.721 62 Y HA 0.265 4.815 4.550 0.000 0.000 0.328 62 Y C -0.913 175.000 175.900 0.022 0.000 1.003 62 Y CA -1.734 56.374 58.100 0.013 0.000 1.275 62 Y CB 0.850 39.324 38.460 0.024 0.000 1.097 62 Y HN -0.034 nan 8.280 nan 0.000 0.514 63 D N 3.153 123.623 120.400 0.116 0.000 2.312 63 D HA 0.421 5.061 4.640 0.000 0.000 0.252 63 D C -0.572 175.790 176.300 0.103 0.000 1.150 63 D CA 0.068 54.120 54.000 0.086 0.000 0.870 63 D CB 1.083 41.910 40.800 0.045 0.000 1.153 63 D HN 0.331 nan 8.370 nan 0.000 0.457 64 V N 1.186 121.159 119.914 0.098 0.000 3.130 64 V HA 0.781 4.901 4.120 0.000 0.000 0.310 64 V C -2.788 173.351 176.094 0.076 0.000 1.158 64 V CA -2.145 60.205 62.300 0.082 0.000 1.029 64 V CB 1.593 33.463 31.823 0.079 0.000 1.057 64 V HN 0.357 nan 8.190 nan 0.000 0.436 65 P HA 0.437 nan 4.420 nan 0.000 0.274 65 P C -0.863 176.478 177.300 0.067 0.000 1.237 65 P CA -0.325 62.816 63.100 0.067 0.000 0.793 65 P CB 0.888 32.621 31.700 0.054 0.000 0.977 66 V N 2.352 122.313 119.914 0.078 0.000 2.370 66 V HA 0.366 4.486 4.120 0.000 0.000 0.279 66 V C 0.385 176.517 176.094 0.063 0.000 1.029 66 V CA -0.509 61.828 62.300 0.061 0.000 0.870 66 V CB 1.207 33.069 31.823 0.066 0.000 0.984 66 V HN 0.408 nan 8.190 nan 0.000 0.451 67 V N 2.268 122.218 119.914 0.060 0.000 2.715 67 V HA 0.685 4.805 4.120 0.000 0.000 0.310 67 V C 0.632 176.791 176.094 0.107 0.000 1.054 67 V CA 0.005 62.348 62.300 0.072 0.000 0.928 67 V CB 1.960 33.821 31.823 0.063 0.000 1.007 67 V HN 0.812 nan 8.190 nan 0.000 0.437 68 S N 0.771 116.546 115.700 0.127 0.000 2.577 68 S HA 0.357 4.827 4.470 0.000 0.000 0.219 68 S C 0.577 175.376 174.600 0.332 0.000 0.962 68 S CA 0.263 58.608 58.200 0.241 0.000 0.921 68 S CB -0.646 62.634 63.200 0.133 0.000 0.789 68 S HN 1.751 nan 8.310 nan 0.000 0.497 69 S N -0.793 115.014 115.700 0.178 0.000 2.556 69 S HA 0.560 5.030 4.470 0.000 0.000 0.271 69 S C 0.510 175.133 174.600 0.038 0.000 1.135 69 S CA -0.589 57.662 58.200 0.085 0.000 0.858 69 S CB 1.278 64.507 63.200 0.050 0.000 1.114 69 S HN -0.052 nan 8.310 nan 0.000 0.468 70 V N 1.647 121.551 119.914 -0.018 0.000 2.515 70 V HA -0.104 4.016 4.120 0.000 0.000 0.250 70 V C 2.416 178.496 176.094 -0.023 0.000 1.058 70 V CA 2.289 64.567 62.300 -0.036 0.000 1.064 70 V CB -1.184 30.593 31.823 -0.076 0.000 0.675 70 V HN 0.907 nan 8.190 nan 0.000 0.461 71 E N 0.371 120.561 120.200 -0.017 0.000 2.058 71 E HA -0.251 4.099 4.350 0.000 0.000 0.194 71 E C 2.152 178.752 176.600 -0.000 0.000 0.997 71 E CA 1.436 57.830 56.400 -0.011 0.000 0.801 71 E CB -0.388 29.308 29.700 -0.007 0.000 0.746 71 E HN 0.428 nan 8.360 nan 0.000 0.450 72 K N 0.661 121.068 120.400 0.012 0.000 2.097 72 K HA -0.017 4.303 4.320 0.000 0.000 0.206 72 K C 1.852 178.461 176.600 0.014 0.000 1.049 72 K CA 1.383 57.681 56.287 0.018 0.000 0.933 72 K CB -0.536 31.984 32.500 0.033 0.000 0.717 72 K HN 0.127 nan 8.250 nan 0.000 0.442 73 A N 1.401 124.227 122.820 0.010 0.000 1.933 73 A HA -0.228 4.092 4.320 0.000 0.000 0.218 73 A C 2.008 179.586 177.584 -0.009 0.000 1.175 73 A CA 2.192 54.230 52.037 0.001 0.000 0.628 73 A CB -0.626 18.370 19.000 -0.008 0.000 0.814 73 A HN 0.559 nan 8.150 nan 0.000 0.444 74 K N 0.337 120.730 120.400 -0.012 0.000 2.167 74 K HA -0.010 4.310 4.320 0.000 0.000 0.203 74 K C 0.656 177.252 176.600 -0.006 0.000 1.052 74 K CA 0.708 56.986 56.287 -0.014 0.000 0.956 74 K CB -0.216 32.273 32.500 -0.019 0.000 0.735 74 K HN 0.557 nan 8.250 nan 0.000 0.451 78 A N 0.509 123.321 122.820 -0.014 0.000 2.492 78 A HA 0.611 4.931 4.320 0.000 0.000 0.254 78 A C 0.912 178.479 177.584 -0.028 0.000 1.091 78 A CA 0.426 52.447 52.037 -0.027 0.000 0.768 78 A CB 0.354 19.331 19.000 -0.039 0.000 1.028 78 A HN 0.355 nan 8.150 nan 0.000 0.498 79 E N 1.006 121.190 120.200 -0.026 0.000 2.364 79 E HA 0.131 4.481 4.350 0.000 0.000 0.196 79 E C 0.320 176.893 176.600 -0.045 0.000 0.990 79 E CA 0.719 57.111 56.400 -0.013 0.000 0.886 79 E CB 0.528 30.244 29.700 0.026 0.000 0.866 79 E HN 0.708 nan 8.360 nan 0.000 0.493 80 V N -0.918 118.929 119.914 -0.112 0.000 3.040 80 V HA 0.563 4.683 4.120 0.000 0.000 0.312 80 V C -1.190 174.770 176.094 -0.223 0.000 1.115 80 V CA -1.320 60.859 62.300 -0.201 0.000 0.998 80 V CB 2.144 33.732 31.823 -0.392 0.000 1.042 80 V HN -0.033 nan 8.190 nan 0.000 0.433 81 L N 3.662 124.749 121.223 -0.227 0.000 2.298 81 L HA 0.682 5.022 4.340 0.000 0.000 0.284 81 L C -0.607 176.111 176.870 -0.253 0.000 1.013 81 L CA -0.171 54.545 54.840 -0.206 0.000 0.824 81 L CB 0.937 42.895 42.059 -0.169 0.000 1.221 81 L HN 0.706 nan 8.230 nan 0.000 0.418 82 I N 5.760 126.172 120.570 -0.263 0.000 2.359 82 I HA 0.315 4.485 4.170 0.000 0.000 0.294 82 I C -0.348 175.678 176.117 -0.152 0.000 0.987 82 I CA -0.734 60.407 61.300 -0.266 0.000 1.225 82 I CB 1.542 39.332 38.000 -0.350 0.000 1.366 82 I HN 0.377 nan 8.210 nan 0.000 0.466 83 I N 5.743 126.246 120.570 -0.111 0.000 2.308 83 I HA 0.148 4.318 4.170 0.000 0.000 0.293 83 I C 1.187 177.272 176.117 -0.053 0.000 1.078 83 I CA 0.212 61.481 61.300 -0.052 0.000 1.292 83 I CB 0.386 38.389 38.000 0.005 0.000 1.423 83 I HN 0.720 nan 8.210 nan 0.000 0.493 84 G N 6.334 115.102 108.800 -0.053 0.000 3.820 84 G HA2 0.423 4.383 3.960 0.000 0.000 0.293 84 G HA3 0.423 4.383 3.960 0.000 0.000 0.293 84 G C 0.160 175.014 174.900 -0.077 0.000 1.152 84 G CA -0.057 45.002 45.100 -0.067 0.000 0.921 84 G HN 0.464 nan 8.290 nan 0.000 0.544 85 V N -3.059 116.826 119.914 -0.047 0.000 3.019 85 V HA 0.913 5.033 4.120 0.000 0.000 0.317 85 V C -0.467 175.610 176.094 -0.030 0.000 1.094 85 V CA -1.189 61.090 62.300 -0.035 0.000 1.000 85 V CB 1.912 33.732 31.823 -0.005 0.000 1.060 85 V HN 0.043 nan 8.190 nan 0.000 0.443 86 S N 2.445 118.144 115.700 -0.002 0.000 2.557 86 S HA 0.444 4.914 4.470 0.000 0.000 0.291 86 S C -0.371 174.232 174.600 0.005 0.000 1.116 86 S CA -0.345 57.863 58.200 0.013 0.000 0.992 86 S CB 0.638 63.870 63.200 0.054 0.000 1.028 86 S HN 1.995 nan 8.310 nan 0.000 0.484 87 N N 3.247 121.932 118.700 -0.025 0.000 2.834 87 N HA -0.125 4.615 4.740 0.000 0.000 0.306 87 N C -2.528 172.935 175.510 -0.079 0.000 1.120 87 N CA 0.361 53.383 53.050 -0.047 0.000 0.783 87 N CB -1.151 37.325 38.487 -0.018 0.000 0.997 87 N HN 0.460 nan 8.380 nan 0.000 0.590 88 P HA 0.448 nan 4.420 nan 0.000 0.281 88 P C 0.724 178.000 177.300 -0.039 0.000 1.281 88 P CA -0.470 62.589 63.100 -0.069 0.000 0.811 88 P CB 0.668 32.345 31.700 -0.038 0.000 1.154 89 G N -0.804 107.993 108.800 -0.004 0.000 2.634 89 G HA2 0.303 4.263 3.960 0.000 0.000 0.255 89 G HA3 0.303 4.263 3.960 0.000 0.000 0.255 89 G C 1.303 176.236 174.900 0.054 0.000 1.205 89 G CA -0.068 45.050 45.100 0.030 0.000 0.884 89 G HN 0.543 nan 8.290 nan 0.000 0.549 90 G N -0.672 108.167 108.800 0.065 0.000 2.450 90 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 90 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 90 G C 1.430 176.383 174.900 0.089 0.000 1.130 90 G CA 1.441 46.581 45.100 0.067 0.000 0.760 90 G HN 0.610 nan 8.290 nan 0.000 0.557 91 Y N 0.629 120.943 120.300 0.023 0.000 2.145 91 Y HA -0.054 4.496 4.550 0.000 0.000 0.286 91 Y C 2.446 178.375 175.900 0.048 0.000 1.145 91 Y CA 1.632 59.752 58.100 0.033 0.000 1.148 91 Y CB -0.320 38.160 38.460 0.032 0.000 0.981 91 Y HN 0.139 nan 8.280 nan 0.000 0.507 92 L N 0.904 122.168 121.223 0.067 0.000 2.093 92 L HA -0.111 4.229 4.340 0.000 0.000 0.208 92 L C 2.286 179.132 176.870 -0.040 0.000 1.085 92 L CA 2.129 56.977 54.840 0.014 0.000 0.755 92 L CB -1.089 41.051 42.059 0.134 0.000 0.904 92 L HN 0.429 nan 8.230 nan 0.000 0.435 93 E N -0.605 119.586 120.200 -0.014 0.000 2.085 93 E HA -0.322 4.028 4.350 0.000 0.000 0.194 93 E C 2.018 178.661 176.600 0.071 0.000 0.994 93 E CA 1.390 57.798 56.400 0.015 0.000 0.801 93 E CB 0.005 29.701 29.700 -0.006 0.000 0.743 93 E HN 0.593 nan 8.360 nan 0.000 0.453 94 E N 0.768 120.951 120.200 -0.029 0.000 2.077 94 E HA -0.220 4.130 4.350 0.000 0.000 0.193 94 E C 1.992 178.514 176.600 -0.131 0.000 0.989 94 E CA 1.708 58.071 56.400 -0.062 0.000 0.800 94 E CB -0.126 29.498 29.700 -0.127 0.000 0.746 94 E HN 0.330 nan 8.360 nan 0.000 0.452 95 Q N -0.314 119.334 119.800 -0.252 0.000 2.124 95 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 95 Q C 2.351 178.161 176.000 -0.316 0.000 0.977 95 Q CA 1.541 57.141 55.803 -0.340 0.000 0.850 95 Q CB -0.128 28.364 28.738 -0.411 0.000 0.901 95 Q HN 0.408 nan 8.270 nan 0.000 0.429 96 I N 0.405 120.888 120.570 -0.146 0.000 2.252 96 I HA -0.241 3.929 4.170 0.000 0.000 0.245 96 I C 2.389 178.508 176.117 0.003 0.000 1.102 96 I CA 0.805 62.073 61.300 -0.053 0.000 1.385 96 I CB -0.376 37.677 38.000 0.087 0.000 1.064 96 I HN 0.147 nan 8.210 nan 0.000 0.414 97 A N 0.401 123.309 122.820 0.146 0.000 1.978 97 A HA -0.221 4.099 4.320 0.000 0.000 0.220 97 A C 2.359 179.954 177.584 0.018 0.000 1.170 97 A CA 2.483 54.618 52.037 0.163 0.000 0.636 97 A CB -1.061 18.094 19.000 0.258 0.000 0.810 97 A HN 0.400 nan 8.150 nan 0.000 0.448 98 T N 0.403 114.911 114.554 -0.077 0.000 2.777 98 T HA -0.069 4.281 4.350 0.000 0.000 0.266 98 T C 1.806 176.397 174.700 -0.180 0.000 1.040 98 T CA 1.434 63.457 62.100 -0.128 0.000 1.141 98 T CB -0.373 68.384 68.868 -0.184 0.000 0.868 98 T HN 0.392 nan 8.240 nan 0.000 0.444 99 L N 0.729 121.804 121.223 -0.246 0.000 2.046 99 L HA -0.100 4.240 4.340 0.000 0.000 0.208 99 L C 2.681 179.411 176.870 -0.232 0.000 1.077 99 L CA 0.923 55.609 54.840 -0.257 0.000 0.747 99 L CB -0.780 41.102 42.059 -0.294 0.000 0.896 99 L HN 0.139 nan 8.230 nan 0.000 0.432 100 V N 0.017 119.754 119.914 -0.295 0.000 2.295 100 V HA -0.307 3.813 4.120 0.000 0.000 0.246 100 V C 2.465 178.350 176.094 -0.348 0.000 1.049 100 V CA 1.892 63.926 62.300 -0.444 0.000 1.024 100 V CB -0.557 30.702 31.823 -0.939 0.000 0.648 100 V HN 0.428 nan 8.190 nan 0.000 0.447 101 K N -0.296 119.966 120.400 -0.229 0.000 2.097 101 K HA -0.162 4.158 4.320 0.000 0.000 0.206 101 K C 2.304 178.845 176.600 -0.098 0.000 1.049 101 K CA 1.069 57.299 56.287 -0.095 0.000 0.933 101 K CB -0.196 32.300 32.500 -0.005 0.000 0.717 101 K HN 0.283 nan 8.250 nan 0.000 0.442 102 K N 0.672 121.002 120.400 -0.117 0.000 2.025 102 K HA -0.064 4.257 4.320 0.000 0.000 0.207 102 K C 2.266 178.808 176.600 -0.096 0.000 1.049 102 K CA 1.332 57.559 56.287 -0.099 0.000 0.933 102 K CB -0.350 32.085 32.500 -0.109 0.000 0.714 102 K HN 0.135 nan 8.250 nan 0.000 0.438 103 A N 1.717 124.464 122.820 -0.123 0.000 1.865 103 A HA -0.164 4.156 4.320 0.000 0.000 0.217 103 A C 2.360 179.886 177.584 -0.096 0.000 1.191 103 A CA 1.466 53.435 52.037 -0.113 0.000 0.623 103 A CB -0.823 18.092 19.000 -0.143 0.000 0.826 103 A HN 0.212 nan 8.150 nan 0.000 0.444 104 L N -0.219 120.936 121.223 -0.112 0.000 2.079 104 L HA -0.178 4.162 4.340 0.000 0.000 0.210 104 L C 2.599 179.437 176.870 -0.053 0.000 1.081 104 L CA 1.565 56.357 54.840 -0.081 0.000 0.752 104 L CB -0.359 41.648 42.059 -0.088 0.000 0.896 104 L HN 0.332 nan 8.230 nan 0.000 0.433 105 S N -0.465 115.202 115.700 -0.054 0.000 2.522 105 S HA 0.077 4.547 4.470 0.000 0.000 0.227 105 S C 1.432 176.009 174.600 -0.038 0.000 0.986 105 S CA 0.554 58.730 58.200 -0.041 0.000 0.929 105 S CB 0.024 63.200 63.200 -0.039 0.000 0.769 105 S HN 0.313 nan 8.310 nan 0.000 0.529 106 L N 1.603 122.800 121.223 -0.043 0.000 2.848 106 L HA 0.337 4.677 4.340 0.000 0.000 0.240 106 L C 1.106 177.958 176.870 -0.030 0.000 1.232 106 L CA -0.385 54.433 54.840 -0.035 0.000 1.031 106 L CB -0.669 41.366 42.059 -0.039 0.000 1.338 106 L HN 0.373 nan 8.230 nan 0.000 0.509 110 V N 1.244 121.099 119.914 -0.099 0.000 2.588 110 V HA 0.587 4.707 4.120 0.000 0.000 0.304 110 V C -0.295 175.719 176.094 -0.134 0.000 1.042 110 V CA -0.600 61.601 62.300 -0.165 0.000 0.877 110 V CB 1.744 33.427 31.823 -0.234 0.000 0.996 110 V HN 0.399 nan 8.190 nan 0.000 0.425 111 I N 3.622 124.085 120.570 -0.178 0.000 2.389 111 I HA 0.642 4.812 4.170 0.000 0.000 0.288 111 I C -0.111 175.942 176.117 -0.107 0.000 0.999 111 I CA -0.041 61.176 61.300 -0.137 0.000 1.129 111 I CB 1.891 39.748 38.000 -0.238 0.000 1.288 111 I HN 0.619 nan 8.210 nan 0.000 0.444 112 S N 3.319 119.000 115.700 -0.030 0.000 2.540 112 S HA 0.725 5.195 4.470 0.000 0.000 0.275 112 S C 0.123 174.760 174.600 0.062 0.000 1.123 112 S CA -0.371 57.847 58.200 0.030 0.000 0.907 112 S CB 1.803 65.075 63.200 0.120 0.000 1.081 112 S HN 0.796 nan 8.310 nan 0.000 0.476 113 G N 2.390 111.222 108.800 0.054 0.000 3.735 113 G HA2 0.350 4.310 3.960 0.000 0.000 0.283 113 G HA3 0.350 4.310 3.960 0.000 0.000 0.283 113 G C -0.571 174.360 174.900 0.053 0.000 1.007 113 G CA -0.089 45.045 45.100 0.057 0.000 0.821 113 G HN 0.556 nan 8.290 nan 0.000 0.505 114 L N 0.719 121.968 121.223 0.044 0.000 2.307 114 L HA 0.572 4.912 4.340 0.000 0.000 0.282 114 L C -0.280 176.559 176.870 -0.053 0.000 1.051 114 L CA -1.300 53.494 54.840 -0.077 0.000 0.804 114 L CB 1.175 43.079 42.059 -0.258 0.000 1.197 114 L HN 0.239 nan 8.230 nan 0.000 0.431 115 H N 3.981 122.974 119.070 -0.129 0.000 2.934 115 H HA 0.365 4.921 4.556 0.000 0.000 0.273 115 H C -0.997 174.264 175.328 -0.112 0.000 1.121 115 H CA 0.100 56.126 56.048 -0.036 0.000 1.451 115 H CB 0.102 29.859 29.762 -0.009 0.000 1.469 115 H HN 0.481 nan 8.280 nan 0.000 0.476 116 F N 2.607 122.433 119.950 -0.208 0.000 2.410 116 F HA 0.353 4.880 4.527 0.000 0.000 0.324 116 F C 0.761 176.419 175.800 -0.237 0.000 1.093 116 F CA -0.870 57.061 58.000 -0.116 0.000 1.028 116 F CB 0.911 39.904 39.000 -0.012 0.000 1.309 116 F HN 0.386 nan 8.300 nan 0.000 0.499 117 K N 0.736 121.191 120.400 0.092 0.000 2.202 117 K HA 0.199 4.519 4.320 0.000 0.000 0.264 117 K C 0.707 177.264 176.600 -0.072 0.000 1.010 117 K CA -0.389 55.903 56.287 0.008 0.000 0.940 117 K CB 0.673 33.180 32.500 0.013 0.000 0.983 117 K HN 0.369 nan 8.250 nan 0.000 0.475 118 I N 1.318 121.850 120.570 -0.064 0.000 2.248 118 I HA -0.317 3.853 4.170 0.000 0.000 0.248 118 I C 2.004 178.038 176.117 -0.138 0.000 1.107 118 I CA 1.510 62.757 61.300 -0.088 0.000 1.373 118 I CB -0.482 37.491 38.000 -0.045 0.000 1.055 118 I HN 0.611 nan 8.210 nan 0.000 0.418 119 S N -0.187 115.435 115.700 -0.129 0.000 2.359 119 S HA -0.256 4.214 4.470 0.000 0.000 0.224 119 S C 1.974 176.398 174.600 -0.294 0.000 1.035 119 S CA 1.370 59.473 58.200 -0.162 0.000 1.018 119 S CB -0.335 62.794 63.200 -0.117 0.000 0.876 119 S HN 0.544 nan 8.310 nan 0.000 0.448 120 Q N 0.781 120.352 119.800 -0.382 0.000 2.046 120 Q HA -0.106 4.235 4.340 0.000 0.000 0.200 120 Q C 2.488 177.722 176.000 -1.277 0.000 0.975 120 Q CA 1.163 56.478 55.803 -0.814 0.000 0.836 120 Q CB -0.206 28.179 28.738 -0.588 0.000 0.896 120 Q HN 0.591 nan 8.270 nan 0.000 0.428 121 Q N -0.141 119.235 119.800 -0.706 0.000 2.030 121 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 121 Q C 2.169 177.990 176.000 -0.298 0.000 0.986 121 Q CA 1.891 57.444 55.803 -0.416 0.000 0.843 121 Q CB -0.230 28.413 28.738 -0.159 0.000 0.904 121 Q HN 0.352 nan 8.270 nan 0.000 0.420 122 T N 0.816 115.223 114.554 -0.245 0.000 2.788 122 T HA -0.192 4.158 4.350 0.000 0.000 0.268 122 T C 1.633 176.237 174.700 -0.160 0.000 1.044 122 T CA 1.441 63.447 62.100 -0.157 0.000 1.139 122 T CB -0.166 68.626 68.868 -0.126 0.000 0.867 122 T HN 0.350 nan 8.240 nan 0.000 0.454 123 E N -0.256 119.786 120.200 -0.263 0.000 2.152 123 E HA -0.084 4.266 4.350 0.000 0.000 0.192 123 E C 1.574 178.121 176.600 -0.089 0.000 0.983 123 E CA 0.667 56.950 56.400 -0.194 0.000 0.818 123 E CB -0.049 29.509 29.700 -0.236 0.000 0.758 123 E HN 0.439 nan 8.360 nan 0.000 0.467 124 F N 0.801 120.670 119.950 -0.135 0.000 2.146 124 F HA -0.097 4.430 4.527 0.000 0.000 0.298 124 F C 2.140 177.887 175.800 -0.088 0.000 1.096 124 F CA 0.706 58.619 58.000 -0.145 0.000 1.275 124 F CB -0.830 38.043 39.000 -0.212 0.000 1.008 124 F HN 0.036 nan 8.300 nan 0.000 0.480 125 L N -0.146 121.138 121.223 0.100 0.000 2.083 125 L HA -0.222 4.118 4.340 0.000 0.000 0.209 125 L C 2.540 179.443 176.870 0.056 0.000 1.083 125 L CA 1.442 56.314 54.840 0.053 0.000 0.752 125 L CB -0.715 41.346 42.059 0.002 0.000 0.899 125 L HN 0.137 nan 8.230 nan 0.000 0.433 126 K N 1.055 121.478 120.400 0.038 0.000 2.001 126 K HA -0.164 4.156 4.320 0.000 0.000 0.208 126 K C 2.145 178.794 176.600 0.082 0.000 1.048 126 K CA 1.420 57.740 56.287 0.055 0.000 0.932 126 K CB -0.083 32.427 32.500 0.016 0.000 0.715 126 K HN 0.186 nan 8.250 nan 0.000 0.437 127 I N 1.167 121.773 120.570 0.060 0.000 2.163 127 I HA -0.290 3.880 4.170 0.000 0.000 0.243 127 I C 2.548 178.690 176.117 0.041 0.000 1.085 127 I CA 1.252 62.578 61.300 0.043 0.000 1.347 127 I CB -0.427 37.597 38.000 0.040 0.000 1.044 127 I HN 0.268 nan 8.210 nan 0.000 0.408 128 A N 0.148 123.003 122.820 0.057 0.000 1.859 128 A HA -0.335 3.985 4.320 0.000 0.000 0.217 128 A C 2.331 179.959 177.584 0.074 0.000 1.198 128 A CA 2.124 54.191 52.037 0.049 0.000 0.629 128 A CB -1.406 17.627 19.000 0.055 0.000 0.830 128 A HN 0.564 nan 8.150 nan 0.000 0.446 129 H N -0.114 118.955 119.070 -0.001 0.000 2.362 129 H HA -0.184 4.372 4.556 0.000 0.000 0.294 129 H C 1.745 177.070 175.328 -0.006 0.000 1.113 129 H CA 2.054 58.100 56.048 -0.004 0.000 1.253 129 H CB 0.035 29.795 29.762 -0.004 0.000 1.363 129 H HN 0.666 nan 8.280 nan 0.000 0.494 130 E N -0.515 119.623 120.200 -0.102 0.000 2.427 130 E HA -0.036 4.314 4.350 0.000 0.000 0.196 130 E C 0.941 177.486 176.600 -0.090 0.000 1.028 130 E CA 0.130 56.452 56.400 -0.130 0.000 0.864 130 E CB 0.258 29.930 29.700 -0.046 0.000 0.813 130 E HN 0.508 nan 8.360 nan 0.000 0.514 131 N N -0.498 118.165 118.700 -0.061 0.000 2.170 131 N HA 0.053 4.793 4.740 0.000 0.000 0.222 131 N C 0.623 176.110 175.510 -0.039 0.000 1.218 131 N CA 0.597 53.620 53.050 -0.045 0.000 0.889 131 N CB 1.759 40.228 38.487 -0.030 0.000 1.083 131 N HN 0.167 nan 8.380 nan 0.000 0.520 132 G N 1.922 110.694 108.800 -0.046 0.000 2.168 132 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 132 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 132 G C 0.343 175.240 174.900 -0.005 0.000 0.997 132 G CA 1.223 46.306 45.100 -0.028 0.000 0.708 132 G HN 0.462 nan 8.290 nan 0.000 0.520 133 T N -2.368 112.187 114.554 0.000 0.000 2.952 133 T HA 0.825 5.175 4.350 0.000 0.000 0.286 133 T C -0.036 174.678 174.700 0.024 0.000 1.024 133 T CA -0.259 61.848 62.100 0.011 0.000 1.029 133 T CB 2.275 71.140 68.868 -0.004 0.000 1.094 133 T HN 1.068 nan 8.240 nan 0.000 0.515 134 R N 0.472 120.992 120.500 0.033 0.000 2.771 134 R HA 0.715 5.055 4.340 0.000 0.000 0.274 134 R C -1.516 174.800 176.300 0.027 0.000 0.987 134 R CA -1.131 54.991 56.100 0.037 0.000 0.908 134 R CB 1.663 31.988 30.300 0.042 0.000 1.213 134 R HN 0.763 nan 8.270 nan 0.000 0.468 135 I N 3.232 123.812 120.570 0.017 0.000 2.354 135 I HA 0.320 4.490 4.170 0.000 0.000 0.286 135 I C -0.873 175.259 176.117 0.026 0.000 1.007 135 I CA -1.233 60.061 61.300 -0.011 0.000 1.167 135 I CB 1.018 38.983 38.000 -0.059 0.000 1.320 135 I HN 0.555 nan 8.210 nan 0.000 0.458 136 I N 7.128 127.722 120.570 0.041 0.000 2.312 136 I HA 0.232 4.402 4.170 0.000 0.000 0.291 136 I C -0.145 176.003 176.117 0.053 0.000 1.031 136 I CA -0.075 61.266 61.300 0.067 0.000 1.293 136 I CB 0.809 38.884 38.000 0.125 0.000 1.403 136 I HN 0.544 nan 8.210 nan 0.000 0.484 137 D N 7.327 127.764 120.400 0.062 0.000 2.443 137 D HA 0.216 4.856 4.640 0.000 0.000 0.221 137 D C 1.219 177.563 176.300 0.075 0.000 1.097 137 D CA -0.446 53.598 54.000 0.074 0.000 0.865 137 D CB 0.911 41.762 40.800 0.086 0.000 1.034 137 D HN 0.547 nan 8.370 nan 0.000 0.511 138 I N 1.135 121.747 120.570 0.069 0.000 3.111 138 I HA 0.065 4.235 4.170 0.000 0.000 0.272 138 I C 1.877 178.040 176.117 0.077 0.000 1.268 138 I CA 0.144 61.483 61.300 0.065 0.000 1.467 138 I CB 0.157 38.186 38.000 0.049 0.000 1.087 138 I HN 0.138 nan 8.210 nan 0.000 0.467 139 R N 2.551 123.103 120.500 0.087 0.000 2.112 139 R HA 0.175 4.515 4.340 0.000 0.000 0.216 139 R C 1.273 177.637 176.300 0.106 0.000 1.080 139 R CA 0.322 56.480 56.100 0.097 0.000 0.996 139 R CB -0.067 30.298 30.300 0.108 0.000 0.902 139 R HN 0.554 nan 8.270 nan 0.000 0.449 140 I N 2.250 122.882 120.570 0.103 0.000 2.683 140 I HA 0.225 4.395 4.170 0.000 0.000 0.286 140 I C -2.239 173.932 176.117 0.089 0.000 1.175 140 I CA -1.860 59.497 61.300 0.094 0.000 1.429 140 I CB 0.434 38.482 38.000 0.080 0.000 1.371 140 I HN -0.035 nan 8.210 nan 0.000 0.569 141 P HA 0.381 nan 4.420 nan 0.000 0.276 141 P C -2.517 174.797 177.300 0.023 0.000 1.244 141 P CA -1.386 61.746 63.100 0.052 0.000 0.801 141 P CB -0.187 31.521 31.700 0.014 0.000 1.006 142 P HA 0.101 nan 4.420 nan 0.000 0.268 142 P C 0.959 178.213 177.300 -0.077 0.000 1.208 142 P CA 0.075 63.166 63.100 -0.016 0.000 0.777 142 P CB 0.495 32.186 31.700 -0.014 0.000 0.875 143 L N 0.121 121.306 121.223 -0.063 0.000 2.162 143 L HA -0.016 4.324 4.340 0.000 0.000 0.205 143 L C 1.620 178.412 176.870 -0.131 0.000 1.086 143 L CA 1.152 55.943 54.840 -0.081 0.000 0.778 143 L CB -0.831 41.202 42.059 -0.043 0.000 0.928 143 L HN 0.410 nan 8.230 nan 0.000 0.446 144 E N 1.884 122.014 120.200 -0.116 0.000 1.893 144 E HA 0.521 4.871 4.350 0.000 0.000 0.269 144 E C -0.536 175.946 176.600 -0.195 0.000 1.129 144 E CA 0.020 56.344 56.400 -0.126 0.000 0.904 144 E CB -0.211 29.447 29.700 -0.070 0.000 1.077 144 E HN 0.270 nan 8.360 nan 0.000 0.407 145 L N 1.612 122.634 121.223 -0.334 0.000 2.354 145 L HA 0.741 5.081 4.340 0.000 0.000 0.264 145 L C -0.914 175.670 176.870 -0.477 0.000 1.008 145 L CA -1.194 53.332 54.840 -0.522 0.000 0.819 145 L CB 2.714 44.150 42.059 -1.038 0.000 1.339 145 L HN 0.525 nan 8.230 nan 0.000 0.420 146 D N 0.126 120.387 120.400 -0.231 0.000 2.596 146 D HA 0.470 5.110 4.640 0.000 0.000 0.234 146 D C -0.891 175.594 176.300 0.307 0.000 1.181 146 D CA -0.249 53.806 54.000 0.090 0.000 0.856 146 D CB 2.582 43.408 40.800 0.043 0.000 1.498 146 D HN 0.270 nan 8.370 nan 0.000 0.446 147 V N 0.320 120.437 119.914 0.338 0.000 3.133 147 V HA 0.418 4.538 4.120 0.000 0.000 0.305 147 V C 0.587 176.748 176.094 0.112 0.000 1.084 147 V CA -0.906 61.518 62.300 0.206 0.000 1.089 147 V CB 0.763 32.630 31.823 0.073 0.000 1.073 147 V HN 0.646 nan 8.190 nan 0.000 0.477 148 L N 2.708 123.978 121.223 0.078 0.000 2.559 148 L HA 0.246 4.586 4.340 0.000 0.000 0.274 148 L C 1.254 178.158 176.870 0.058 0.000 1.205 148 L CA 0.113 54.989 54.840 0.061 0.000 0.907 148 L CB 0.271 42.363 42.059 0.056 0.000 1.153 148 L HN 0.719 nan 8.230 nan 0.000 0.490 149 R N 3.678 124.214 120.500 0.059 0.000 2.308 149 R HA 0.267 4.607 4.340 0.000 0.000 0.202 149 R C 1.076 177.425 176.300 0.082 0.000 0.898 149 R CA 0.698 56.833 56.100 0.058 0.000 1.046 149 R CB 0.700 31.028 30.300 0.046 0.000 1.026 149 R HN 1.043 nan 8.270 nan 0.000 0.512 150 G N -0.795 108.078 108.800 0.123 0.000 2.260 150 G HA2 -0.211 3.749 3.960 0.000 0.000 0.179 150 G HA3 -0.211 3.749 3.960 0.000 0.000 0.179 150 G C 1.060 176.072 174.900 0.187 0.000 1.002 150 G CA 0.082 45.318 45.100 0.227 0.000 0.677 150 G HN 0.382 nan 8.290 nan 0.000 0.486 151 G N 0.928 109.779 108.800 0.086 0.000 2.475 151 G HA2 -0.045 3.915 3.960 0.000 0.000 0.220 151 G HA3 -0.045 3.915 3.960 0.000 0.000 0.220 151 G C 1.683 176.590 174.900 0.012 0.000 1.125 151 G CA 1.625 46.755 45.100 0.051 0.000 0.755 151 G HN 0.812 nan 8.290 nan 0.000 0.565 152 I N -0.189 120.341 120.570 -0.066 0.000 2.423 152 I HA -0.104 4.066 4.170 0.000 0.000 0.254 152 I C 2.052 178.011 176.117 -0.262 0.000 1.151 152 I CA 0.619 61.800 61.300 -0.200 0.000 1.421 152 I CB -0.215 37.592 38.000 -0.321 0.000 1.079 152 I HN 0.297 nan 8.210 nan 0.000 0.431 153 Y N 0.119 120.428 120.300 0.015 0.000 2.561 153 Y HA 0.068 4.618 4.550 0.000 0.000 0.291 153 Y C 1.703 177.610 175.900 0.012 0.000 1.141 153 Y CA 0.531 58.638 58.100 0.013 0.000 1.303 153 Y CB -0.263 38.200 38.460 0.006 0.000 1.015 153 Y HN 0.063 nan 8.280 nan 0.000 0.547 154 R N 1.102 121.668 120.500 0.109 0.000 2.633 154 R HA 0.123 4.463 4.340 0.000 0.000 0.348 154 R C 0.058 176.380 176.300 0.036 0.000 1.100 154 R CA -0.279 55.864 56.100 0.072 0.000 1.068 154 R CB 0.161 30.500 30.300 0.065 0.000 1.351 154 R HN 0.206 nan 8.270 nan 0.000 0.575 155 K N -0.275 120.136 120.400 0.017 0.000 2.258 155 K HA 0.173 4.493 4.320 0.000 0.000 0.264 155 K C 0.285 176.892 176.600 0.011 0.000 1.007 155 K CA -0.455 55.833 56.287 0.001 0.000 0.941 155 K CB 1.421 33.905 32.500 -0.026 0.000 0.966 155 K HN -0.318 nan 8.250 nan 0.000 0.480 156 K N 1.764 122.168 120.400 0.007 0.000 2.306 156 K HA 0.168 4.488 4.320 0.000 0.000 0.200 156 K C 0.904 177.508 176.600 0.006 0.000 1.083 156 K CA 0.041 56.334 56.287 0.011 0.000 0.959 156 K CB -0.224 32.283 32.500 0.012 0.000 0.994 156 K HN 0.747 nan 8.250 nan 0.000 0.492 157 I N 2.643 123.210 120.570 -0.005 0.000 2.815 157 I HA -0.007 4.163 4.170 0.000 0.000 0.291 157 I C 0.124 176.227 176.117 -0.024 0.000 1.209 157 I CA -0.010 61.280 61.300 -0.016 0.000 1.431 157 I CB 0.651 38.636 38.000 -0.025 0.000 1.351 157 I HN 0.033 nan 8.210 nan 0.000 0.585 158 K N 6.374 126.754 120.400 -0.032 0.000 2.322 158 K HA 0.343 4.664 4.320 0.000 0.000 0.283 158 K C -1.455 175.083 176.600 -0.104 0.000 1.042 158 K CA -0.253 56.008 56.287 -0.042 0.000 0.958 158 K CB 0.944 33.430 32.500 -0.023 0.000 0.984 158 K HN 0.388 nan 8.250 nan 0.000 0.473 159 V N 5.377 125.227 119.914 -0.106 0.000 2.409 159 V HA 0.388 4.508 4.120 0.000 0.000 0.291 159 V C -0.860 175.143 176.094 -0.152 0.000 1.020 159 V CA -0.997 61.226 62.300 -0.127 0.000 0.848 159 V CB 1.747 33.518 31.823 -0.086 0.000 0.990 159 V HN 0.540 nan 8.190 nan 0.000 0.430 160 V N 4.001 123.821 119.914 -0.156 0.000 2.350 160 V HA 0.644 4.764 4.120 0.000 0.000 0.285 160 V C 0.743 176.886 176.094 0.082 0.000 1.014 160 V CA -0.402 61.853 62.300 -0.075 0.000 0.831 160 V CB 1.647 33.454 31.823 -0.027 0.000 1.000 160 V HN 0.941 nan 8.190 nan 0.000 0.433 161 G N 3.430 112.272 108.800 0.070 0.000 2.338 161 G HA2 0.511 4.471 3.960 0.000 0.000 0.298 161 G HA3 0.511 4.471 3.960 0.000 0.000 0.298 161 G C -0.623 174.528 174.900 0.418 0.000 1.140 161 G CA -0.302 44.969 45.100 0.285 0.000 0.860 161 G HN 0.553 nan 8.290 nan 0.000 0.470 162 V N 3.731 123.954 119.914 0.514 0.000 2.257 162 V HA 0.354 4.474 4.120 0.000 0.000 0.269 162 V C -0.606 175.739 176.094 0.418 0.000 1.040 162 V CA -0.606 61.955 62.300 0.436 0.000 0.813 162 V CB -0.355 31.657 31.823 0.314 0.000 1.065 162 V HN 0.509 nan 8.190 nan 0.000 0.457 163 F N 1.808 121.831 119.950 0.122 0.000 2.461 163 F HA 0.926 5.453 4.527 0.000 0.000 0.337 163 F C 0.978 176.853 175.800 0.124 0.000 1.079 163 F CA -0.775 57.278 58.000 0.087 0.000 1.032 163 F CB 1.656 40.675 39.000 0.032 0.000 1.327 163 F HN 0.468 nan 8.300 nan 0.000 0.491 164 G N -1.285 107.677 108.800 0.269 0.000 2.695 164 G HA2 0.448 4.408 3.960 0.000 0.000 0.290 164 G HA3 0.448 4.408 3.960 0.000 0.000 0.290 164 G C -0.216 174.820 174.900 0.227 0.000 1.410 164 G CA -0.217 45.025 45.100 0.237 0.000 0.844 164 G HN 0.664 nan 8.290 nan 0.000 0.478 165 T N -2.835 111.872 114.554 0.255 0.000 3.100 165 T HA 0.268 4.618 4.350 0.000 0.000 0.253 165 T C 0.292 175.189 174.700 0.329 0.000 1.118 165 T CA 1.017 63.269 62.100 0.253 0.000 1.058 165 T CB 0.206 69.262 68.868 0.313 0.000 0.953 165 T HN 0.489 nan 8.240 nan 0.000 0.515 166 D N -1.339 119.255 120.400 0.324 0.000 2.692 166 D HA 0.388 5.028 4.640 0.000 0.000 0.303 166 D C -0.963 175.513 176.300 0.293 0.000 1.278 166 D CA -0.781 53.478 54.000 0.432 0.000 0.852 166 D CB 1.394 42.408 40.800 0.355 0.000 1.375 166 D HN 0.126 nan 8.370 nan 0.000 0.453 167 C N -0.062 119.427 119.300 0.315 0.000 2.480 167 C HA 0.428 4.888 4.460 0.000 0.000 0.358 167 C C 0.717 175.796 174.990 0.149 0.000 1.309 167 C CA -0.526 58.578 59.018 0.142 0.000 2.465 167 C CB 0.387 28.182 27.740 0.091 0.000 2.379 167 C HN 0.495 nan 8.230 nan 0.000 0.642 168 V N 1.302 121.269 119.914 0.088 0.000 5.479 168 V HA -0.182 3.938 4.120 0.000 0.000 0.289 168 V C 0.842 176.998 176.094 0.102 0.000 0.595 168 V CA 1.495 63.850 62.300 0.091 0.000 0.649 168 V CB -1.821 30.059 31.823 0.095 0.000 0.390 168 V HN 0.910 nan 8.190 nan 0.000 0.974 169 V N -3.174 116.804 119.914 0.107 0.000 3.556 169 V HA 0.782 4.902 4.120 0.000 0.000 0.287 169 V C 1.543 177.707 176.094 0.118 0.000 1.422 169 V CA 1.203 63.569 62.300 0.110 0.000 1.038 169 V CB 0.816 32.717 31.823 0.131 0.000 0.850 169 V HN 1.825 nan 8.190 nan 0.000 0.437 170 G N 0.850 109.716 108.800 0.112 0.000 2.159 170 G HA2 -0.205 3.755 3.960 0.000 0.000 0.170 170 G HA3 -0.205 3.755 3.960 0.000 0.000 0.170 170 G C 0.584 175.537 174.900 0.088 0.000 1.007 170 G CA 0.288 45.454 45.100 0.110 0.000 0.672 170 G HN 0.444 nan 8.290 nan 0.000 0.507 171 K N -0.126 120.329 120.400 0.092 0.000 1.991 171 K HA -0.075 4.245 4.320 0.000 0.000 0.212 171 K C 2.468 179.109 176.600 0.067 0.000 1.049 171 K CA 1.622 57.962 56.287 0.089 0.000 0.932 171 K CB -0.131 32.404 32.500 0.059 0.000 0.717 171 K HN 0.345 nan 8.250 nan 0.000 0.441 172 R N 0.635 121.173 120.500 0.064 0.000 2.081 172 R HA -0.121 4.219 4.340 0.000 0.000 0.235 172 R C 2.078 178.359 176.300 -0.033 0.000 1.131 172 R CA 1.958 58.099 56.100 0.069 0.000 0.960 172 R CB -0.314 30.049 30.300 0.104 0.000 0.856 172 R HN 0.157 nan 8.270 nan 0.000 0.436 173 T N 0.065 114.605 114.554 -0.022 0.000 2.720 173 T HA -0.138 4.212 4.350 0.000 0.000 0.268 173 T C 1.700 176.272 174.700 -0.213 0.000 1.037 173 T CA 1.992 64.032 62.100 -0.100 0.000 1.144 173 T CB -0.363 68.509 68.868 0.007 0.000 0.864 173 T HN 0.393 nan 8.240 nan 0.000 0.444 174 T N 1.863 116.334 114.554 -0.137 0.000 2.708 174 T HA -0.003 4.347 4.350 0.000 0.000 0.266 174 T C 2.417 176.997 174.700 -0.200 0.000 1.037 174 T CA 1.151 63.149 62.100 -0.170 0.000 1.146 174 T CB -0.561 68.277 68.868 -0.050 0.000 0.865 174 T HN 0.439 nan 8.240 nan 0.000 0.435 175 A N 0.944 123.695 122.820 -0.115 0.000 1.902 175 A HA -0.059 4.261 4.320 0.000 0.000 0.217 175 A C 2.579 179.940 177.584 -0.371 0.000 1.181 175 A CA 1.431 53.396 52.037 -0.119 0.000 0.623 175 A CB -1.002 18.067 19.000 0.115 0.000 0.818 175 A HN 0.359 nan 8.150 nan 0.000 0.443 176 V N -0.045 119.583 119.914 -0.477 0.000 2.358 176 V HA -0.236 3.884 4.120 0.000 0.000 0.246 176 V C 2.694 178.567 176.094 -0.369 0.000 1.047 176 V CA 1.892 63.887 62.300 -0.508 0.000 1.035 176 V CB -0.747 30.692 31.823 -0.640 0.000 0.658 176 V HN 0.541 nan 8.190 nan 0.000 0.452 177 Q N -0.329 119.232 119.800 -0.398 0.000 2.096 177 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 177 Q C 2.306 178.099 176.000 -0.346 0.000 0.982 177 Q CA 1.613 57.212 55.803 -0.340 0.000 0.850 177 Q CB -0.352 28.141 28.738 -0.409 0.000 0.901 177 Q HN 0.554 nan 8.270 nan 0.000 0.422 178 L N -1.099 119.850 121.223 -0.456 0.000 2.027 178 L HA -0.182 4.158 4.340 0.000 0.000 0.206 178 L C 2.298 178.775 176.870 -0.655 0.000 1.074 178 L CA 1.217 55.671 54.840 -0.643 0.000 0.745 178 L CB -0.608 40.858 42.059 -0.989 0.000 0.898 178 L HN 0.307 nan 8.230 nan 0.000 0.433 179 W N 1.613 122.412 121.300 -0.834 0.000 2.333 179 W HA -0.233 4.427 4.660 0.000 0.000 0.316 179 W C 2.426 178.815 176.519 -0.216 0.000 1.215 179 W CA 1.825 58.914 57.345 -0.427 0.000 1.278 179 W CB -0.338 28.937 29.460 -0.309 0.000 1.154 179 W HN 0.120 nan 8.180 nan 0.000 0.486 180 E N -0.479 119.516 120.200 -0.341 0.000 2.118 180 E HA -0.278 4.072 4.350 0.000 0.000 0.195 180 E C 2.142 178.594 176.600 -0.247 0.000 0.992 180 E CA 1.421 57.589 56.400 -0.387 0.000 0.804 180 E CB -0.282 29.268 29.700 -0.249 0.000 0.741 180 E HN 0.038 nan 8.360 nan 0.000 0.458 181 R N 0.959 121.336 120.500 -0.204 0.000 2.073 181 R HA -0.037 4.303 4.340 0.000 0.000 0.229 181 R C 1.985 178.229 176.300 -0.093 0.000 1.120 181 R CA 1.474 57.489 56.100 -0.143 0.000 0.967 181 R CB -0.560 29.647 30.300 -0.156 0.000 0.862 181 R HN 0.142 nan 8.270 nan 0.000 0.436 182 A N 0.487 123.267 122.820 -0.067 0.000 1.877 182 A HA -0.095 4.225 4.320 0.000 0.000 0.216 182 A C 2.222 179.809 177.584 0.004 0.000 1.186 182 A CA 1.481 53.544 52.037 0.043 0.000 0.620 182 A CB -0.694 18.440 19.000 0.224 0.000 0.822 182 A HN 0.330 nan 8.150 nan 0.000 0.443 183 L N -0.678 120.501 121.223 -0.074 0.000 2.012 183 L HA -0.247 4.093 4.340 0.000 0.000 0.210 183 L C 2.577 179.394 176.870 -0.089 0.000 1.073 183 L CA 1.899 56.672 54.840 -0.111 0.000 0.748 183 L CB -0.728 41.171 42.059 -0.266 0.000 0.891 183 L HN 0.466 nan 8.230 nan 0.000 0.431 184 E N 0.153 120.293 120.200 -0.101 0.000 2.209 184 E HA -0.222 4.128 4.350 0.000 0.000 0.196 184 E C 1.694 178.269 176.600 -0.042 0.000 0.993 184 E CA 1.050 57.407 56.400 -0.071 0.000 0.819 184 E CB 0.003 29.659 29.700 -0.074 0.000 0.745 184 E HN 0.413 nan 8.360 nan 0.000 0.477 185 K N -0.651 119.732 120.400 -0.029 0.000 2.458 185 K HA 0.093 4.413 4.320 0.000 0.000 0.194 185 K C 0.838 177.439 176.600 0.001 0.000 1.024 185 K CA 0.405 56.687 56.287 -0.009 0.000 1.108 185 K CB 0.735 33.237 32.500 0.004 0.000 0.846 185 K HN 0.230 nan 8.250 nan 0.000 0.518 186 G N 1.734 110.530 108.800 -0.006 0.000 2.159 186 G HA2 -0.276 3.684 3.960 0.000 0.000 0.256 186 G HA3 -0.276 3.684 3.960 0.000 0.000 0.256 186 G C 0.183 175.094 174.900 0.019 0.000 0.977 186 G CA -0.176 44.925 45.100 0.002 0.000 0.652 186 G HN 0.268 nan 8.290 nan 0.000 0.531 187 I N 0.671 121.263 120.570 0.036 0.000 2.529 187 I HA 0.167 4.337 4.170 0.000 0.000 0.284 187 I C 0.924 177.087 176.117 0.076 0.000 1.082 187 I CA -0.060 61.279 61.300 0.065 0.000 1.406 187 I CB 0.888 38.948 38.000 0.100 0.000 1.405 187 I HN -0.040 nan 8.210 nan 0.000 0.548 188 K N 6.268 126.711 120.400 0.071 0.000 2.121 188 K HA 0.367 4.687 4.320 0.000 0.000 0.235 188 K C -0.258 176.413 176.600 0.119 0.000 1.200 188 K CA -0.246 56.085 56.287 0.073 0.000 1.115 188 K CB 0.211 32.737 32.500 0.043 0.000 1.474 188 K HN 0.649 nan 8.250 nan 0.000 0.295 189 A N 1.499 124.440 122.820 0.201 0.000 2.305 189 A HA 0.685 5.005 4.320 0.000 0.000 0.322 189 A C 0.180 178.041 177.584 0.461 0.000 1.187 189 A CA -0.566 51.678 52.037 0.344 0.000 0.825 189 A CB 1.247 20.561 19.000 0.523 0.000 1.164 189 A HN 0.581 nan 8.150 nan 0.000 0.498 190 G N -0.003 108.990 108.800 0.321 0.000 2.420 190 G HA2 0.575 4.535 3.960 0.000 0.000 0.331 190 G HA3 0.575 4.535 3.960 0.000 0.000 0.331 190 G C -1.330 173.585 174.900 0.025 0.000 1.168 190 G CA -0.371 44.836 45.100 0.177 0.000 0.936 190 G HN 0.716 nan 8.290 nan 0.000 0.479 191 F N 2.452 122.068 119.950 -0.556 0.000 2.477 191 F HA 0.600 5.127 4.527 0.000 0.000 0.335 191 F C -0.915 174.646 175.800 -0.398 0.000 1.130 191 F CA -1.791 55.767 58.000 -0.737 0.000 0.948 191 F CB 1.750 39.638 39.000 -1.852 0.000 1.154 191 F HN 0.322 nan 8.300 nan 0.000 0.439 192 L N 6.902 127.792 121.223 -0.555 0.000 2.277 192 L HA 0.741 5.081 4.340 0.000 0.000 0.284 192 L C -0.409 176.002 176.870 -0.766 0.000 1.028 192 L CA -0.450 54.087 54.840 -0.505 0.000 0.835 192 L CB 0.611 42.543 42.059 -0.211 0.000 1.215 192 L HN 0.857 nan 8.230 nan 0.000 0.425 193 A N 2.519 124.814 122.820 -0.876 0.000 2.302 193 A HA 0.562 4.882 4.320 0.000 0.000 0.285 193 A C 0.746 178.150 177.584 -0.299 0.000 1.105 193 A CA 0.071 51.689 52.037 -0.699 0.000 0.816 193 A CB 0.746 19.397 19.000 -0.582 0.000 1.067 193 A HN 0.794 nan 8.150 nan 0.000 0.489 194 T N -1.480 112.969 114.554 -0.175 0.000 3.111 194 T HA 0.535 4.885 4.350 0.000 0.000 0.284 194 T C 0.478 175.150 174.700 -0.048 0.000 0.983 194 T CA 0.405 62.455 62.100 -0.083 0.000 0.900 194 T CB -0.067 68.746 68.868 -0.092 0.000 1.132 194 T HN 1.450 nan 8.240 nan 0.000 0.531 195 G N 0.704 109.478 108.800 -0.044 0.000 2.682 195 G HA2 0.461 4.421 3.960 0.000 0.000 0.290 195 G HA3 0.461 4.421 3.960 0.000 0.000 0.290 195 G C 0.369 175.269 174.900 0.001 0.000 1.425 195 G CA -0.563 44.526 45.100 -0.018 0.000 0.807 195 G HN -0.008 nan 8.290 nan 0.000 0.482 196 Q N -0.218 119.590 119.800 0.013 0.000 2.045 196 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 196 Q C 2.064 178.087 176.000 0.039 0.000 0.991 196 Q CA 2.478 58.294 55.803 0.023 0.000 0.851 196 Q CB -1.582 27.167 28.738 0.019 0.000 0.911 196 Q HN 0.470 nan 8.270 nan 0.000 0.418 197 T N 1.442 116.027 114.554 0.051 0.000 2.684 197 T HA -0.094 4.256 4.350 0.000 0.000 0.267 197 T C 2.005 176.791 174.700 0.142 0.000 1.036 197 T CA 1.733 63.887 62.100 0.090 0.000 1.148 197 T CB -0.870 68.057 68.868 0.098 0.000 0.863 197 T HN 0.662 nan 8.240 nan 0.000 0.436 198 G N 1.363 110.250 108.800 0.145 0.000 2.469 198 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 198 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 198 G C 1.538 176.521 174.900 0.139 0.000 1.150 198 G CA 0.745 45.977 45.100 0.220 0.000 0.763 198 G HN 0.502 nan 8.290 nan 0.000 0.561 199 I N 0.266 120.858 120.570 0.038 0.000 2.202 199 I HA -0.115 4.055 4.170 0.000 0.000 0.242 199 I C 2.698 178.882 176.117 0.112 0.000 1.091 199 I CA 0.709 62.026 61.300 0.029 0.000 1.368 199 I CB -0.259 37.737 38.000 -0.007 0.000 1.058 199 I HN 0.116 nan 8.210 nan 0.000 0.410 200 L N 0.328 121.622 121.223 0.119 0.000 2.131 200 L HA -0.204 4.136 4.340 0.000 0.000 0.210 200 L C 2.439 179.447 176.870 0.230 0.000 1.092 200 L CA 1.267 56.196 54.840 0.148 0.000 0.759 200 L CB -0.417 41.681 42.059 0.065 0.000 0.903 200 L HN 0.249 nan 8.230 nan 0.000 0.435 201 I N -0.307 120.418 120.570 0.258 0.000 2.614 201 I HA -0.152 4.018 4.170 0.000 0.000 0.258 201 I C 1.369 177.723 176.117 0.396 0.000 1.189 201 I CA 1.108 62.611 61.300 0.337 0.000 1.462 201 I CB -0.247 37.989 38.000 0.393 0.000 1.092 201 I HN 0.521 nan 8.210 nan 0.000 0.442 202 G N 0.789 109.808 108.800 0.365 0.000 2.155 202 G HA2 -0.071 3.889 3.960 0.000 0.000 0.135 202 G HA3 -0.071 3.889 3.960 0.000 0.000 0.135 202 G C 0.292 175.640 174.900 0.745 0.000 1.023 202 G CA -0.268 45.120 45.100 0.479 0.000 0.688 202 G HN 0.495 nan 8.290 nan 0.000 0.499 203 A N 0.056 123.122 122.820 0.410 0.000 2.547 203 A HA 0.451 4.771 4.320 0.000 0.000 0.233 203 A C 1.292 178.991 177.584 0.193 0.000 1.067 203 A CA 0.962 53.056 52.037 0.095 0.000 0.763 203 A CB 0.292 19.040 19.000 -0.421 0.000 1.007 203 A HN 0.288 nan 8.150 nan 0.000 0.506 204 D N 0.302 120.712 120.400 0.015 0.000 2.277 204 D HA 0.261 4.901 4.640 0.000 0.000 0.208 204 D C 0.700 176.977 176.300 -0.038 0.000 0.962 204 D CA 1.720 55.730 54.000 0.017 0.000 0.865 204 D CB 0.155 40.941 40.800 -0.024 0.000 0.939 204 D HN 0.741 nan 8.370 nan 0.000 0.510 205 A N -0.697 122.036 122.820 -0.145 0.000 2.564 205 A HA 0.650 4.970 4.320 0.000 0.000 0.291 205 A C -0.300 177.100 177.584 -0.307 0.000 1.102 205 A CA -0.019 51.901 52.037 -0.195 0.000 0.660 205 A CB 1.499 20.411 19.000 -0.148 0.000 1.283 205 A HN 0.259 nan 8.150 nan 0.000 0.430 206 G N -1.840 106.713 108.800 -0.412 0.000 2.354 206 G HA2 0.534 4.494 3.960 0.000 0.000 0.582 206 G HA3 0.534 4.494 3.960 0.000 0.000 0.582 206 G C -1.484 173.015 174.900 -0.668 0.000 1.316 206 G CA -0.206 44.658 45.100 -0.394 0.000 0.995 206 G HN 1.729 nan 8.290 nan 0.000 0.573 207 Y N -2.182 118.078 120.300 -0.067 0.000 2.689 207 Y HA 0.577 5.128 4.550 0.000 0.000 0.333 207 Y C 0.306 176.183 175.900 -0.038 0.000 1.190 207 Y CA -1.005 57.074 58.100 -0.035 0.000 1.063 207 Y CB 1.814 40.263 38.460 -0.020 0.000 1.294 207 Y HN 0.472 nan 8.280 nan 0.000 0.466 208 V N 4.042 124.049 119.914 0.154 0.000 2.313 208 V HA 0.043 4.163 4.120 0.000 0.000 0.252 208 V C 1.284 177.427 176.094 0.082 0.000 1.112 208 V CA 0.045 62.392 62.300 0.077 0.000 0.984 208 V CB -0.760 31.102 31.823 0.065 0.000 1.157 208 V HN 0.759 nan 8.190 nan 0.000 0.493 209 I N 1.168 121.774 120.570 0.060 0.000 2.567 209 I HA -0.131 4.039 4.170 0.000 0.000 0.257 209 I C 1.865 177.996 176.117 0.023 0.000 1.184 209 I CA 1.588 62.911 61.300 0.038 0.000 1.451 209 I CB -0.314 37.697 38.000 0.019 0.000 1.089 209 I HN 0.611 nan 8.210 nan 0.000 0.441 210 D N 2.511 122.917 120.400 0.010 0.000 2.264 210 D HA -0.127 4.513 4.640 0.000 0.000 0.208 210 D C 1.803 178.123 176.300 0.034 0.000 0.966 210 D CA 1.281 55.290 54.000 0.015 0.000 0.864 210 D CB -0.128 40.666 40.800 -0.010 0.000 0.933 210 D HN 0.467 nan 8.370 nan 0.000 0.499 211 A N 0.140 122.985 122.820 0.042 0.000 2.308 211 A HA 0.341 4.661 4.320 0.000 0.000 0.217 211 A C 0.659 178.277 177.584 0.058 0.000 1.216 211 A CA -0.332 51.736 52.037 0.051 0.000 0.864 211 A CB 0.174 19.215 19.000 0.068 0.000 0.902 211 A HN 0.130 nan 8.150 nan 0.000 0.499 212 V N 2.124 122.071 119.914 0.054 0.000 2.546 212 V HA 0.225 4.345 4.120 0.000 0.000 0.284 212 V C -2.240 173.913 176.094 0.098 0.000 1.050 212 V CA -1.620 60.720 62.300 0.067 0.000 0.981 212 V CB 0.963 32.809 31.823 0.039 0.000 0.990 212 V HN 0.251 nan 8.190 nan 0.000 0.474 213 P HA 0.073 nan 4.420 nan 0.000 0.264 213 P C 0.732 178.080 177.300 0.080 0.000 1.183 213 P CA 0.258 63.446 63.100 0.146 0.000 0.763 213 P CB 0.599 32.455 31.700 0.259 0.000 0.807 214 A N 3.684 126.506 122.820 0.003 0.000 1.909 214 A HA -0.321 3.999 4.320 0.000 0.000 0.221 214 A C 1.904 179.424 177.584 -0.106 0.000 1.223 214 A CA 2.440 54.455 52.037 -0.036 0.000 0.658 214 A CB -1.464 17.510 19.000 -0.044 0.000 0.831 214 A HN 0.509 nan 8.150 nan 0.000 0.462 215 D N -1.430 118.809 120.400 -0.269 0.000 2.228 215 D HA -0.121 4.519 4.640 0.000 0.000 0.203 215 D C 1.061 177.067 176.300 -0.491 0.000 0.988 215 D CA 1.183 54.892 54.000 -0.484 0.000 0.864 215 D CB -0.274 39.971 40.800 -0.924 0.000 0.928 215 D HN 0.556 nan 8.370 nan 0.000 0.469 216 F N -0.974 118.964 119.950 -0.019 0.000 2.695 216 F HA 0.142 4.669 4.527 0.000 0.000 0.303 216 F C 1.927 177.696 175.800 -0.052 0.000 1.091 216 F CA -0.223 57.754 58.000 -0.040 0.000 1.300 216 F CB -0.241 38.722 39.000 -0.062 0.000 1.071 216 F HN -0.204 nan 8.300 nan 0.000 0.578 217 V N 0.204 120.173 119.914 0.092 0.000 2.255 217 V HA -0.321 3.799 4.120 0.000 0.000 0.247 217 V C 2.493 178.618 176.094 0.051 0.000 1.051 217 V CA 2.483 64.815 62.300 0.054 0.000 1.018 217 V CB -1.157 30.690 31.823 0.039 0.000 0.641 217 V HN 0.516 nan 8.190 nan 0.000 0.445 218 S N 0.923 116.668 115.700 0.075 0.000 2.382 218 S HA -0.118 4.352 4.470 0.000 0.000 0.228 218 S C 2.090 176.727 174.600 0.062 0.000 1.027 218 S CA 1.412 59.666 58.200 0.090 0.000 0.991 218 S CB -1.056 62.230 63.200 0.144 0.000 0.823 218 S HN 0.583 nan 8.310 nan 0.000 0.469 219 G N 1.245 110.087 108.800 0.070 0.000 2.422 219 G HA2 -0.091 3.869 3.960 0.000 0.000 0.218 219 G HA3 -0.091 3.869 3.960 0.000 0.000 0.218 219 G C 1.420 176.321 174.900 0.002 0.000 1.146 219 G CA 0.898 46.034 45.100 0.060 0.000 0.769 219 G HN 0.474 nan 8.290 nan 0.000 0.547 220 V N 0.362 120.243 119.914 -0.055 0.000 2.427 220 V HA -0.121 3.999 4.120 0.000 0.000 0.248 220 V C 2.987 179.044 176.094 -0.061 0.000 1.051 220 V CA 1.270 63.440 62.300 -0.217 0.000 1.048 220 V CB 0.027 31.595 31.823 -0.426 0.000 0.666 220 V HN 0.248 nan 8.190 nan 0.000 0.456 221 V N -0.092 119.825 119.914 0.005 0.000 2.453 221 V HA -0.239 3.881 4.120 0.000 0.000 0.247 221 V C 2.399 178.519 176.094 0.044 0.000 1.048 221 V CA 2.128 64.462 62.300 0.057 0.000 1.049 221 V CB -0.477 31.374 31.823 0.047 0.000 0.672 221 V HN 0.669 nan 8.190 nan 0.000 0.457 222 E N 0.531 120.745 120.200 0.024 0.000 2.051 222 E HA -0.292 4.058 4.350 0.000 0.000 0.192 222 E C 2.330 178.943 176.600 0.022 0.000 0.991 222 E CA 1.617 58.021 56.400 0.006 0.000 0.799 222 E CB -0.109 29.592 29.700 0.001 0.000 0.748 222 E HN 0.532 nan 8.360 nan 0.000 0.449 223 K N -0.091 120.333 120.400 0.039 0.000 2.057 223 K HA -0.155 4.165 4.320 0.000 0.000 0.207 223 K C 2.049 178.701 176.600 0.086 0.000 1.049 223 K CA 1.169 57.491 56.287 0.059 0.000 0.931 223 K CB -0.174 32.367 32.500 0.068 0.000 0.714 223 K HN 0.178 nan 8.250 nan 0.000 0.440 224 A N 0.463 123.365 122.820 0.137 0.000 1.930 224 A HA -0.094 4.226 4.320 0.000 0.000 0.217 224 A C 2.173 179.773 177.584 0.027 0.000 1.175 224 A CA 1.429 53.528 52.037 0.104 0.000 0.627 224 A CB -0.429 18.654 19.000 0.139 0.000 0.815 224 A HN 0.170 nan 8.150 nan 0.000 0.443 225 V N 0.057 119.982 119.914 0.018 0.000 2.453 225 V HA -0.197 3.923 4.120 0.000 0.000 0.247 225 V C 2.465 178.553 176.094 -0.009 0.000 1.048 225 V CA 1.716 64.010 62.300 -0.010 0.000 1.049 225 V CB -0.674 31.137 31.823 -0.021 0.000 0.672 225 V HN 0.559 nan 8.190 nan 0.000 0.457 226 L N -0.098 121.126 121.223 0.001 0.000 2.156 226 L HA -0.119 4.221 4.340 0.000 0.000 0.208 226 L C 2.546 179.420 176.870 0.006 0.000 1.095 226 L CA 1.446 56.287 54.840 0.002 0.000 0.770 226 L CB -0.617 41.446 42.059 0.007 0.000 0.914 226 L HN 0.320 nan 8.230 nan 0.000 0.439 227 K N 1.217 121.624 120.400 0.012 0.000 2.002 227 K HA -0.180 4.140 4.320 0.000 0.000 0.209 227 K C 2.150 178.748 176.600 -0.004 0.000 1.048 227 K CA 1.445 57.738 56.287 0.009 0.000 0.930 227 K CB -0.157 32.351 32.500 0.014 0.000 0.714 227 K HN 0.230 nan 8.250 nan 0.000 0.438 228 L N 0.948 122.163 121.223 -0.012 0.000 2.079 228 L HA -0.196 4.144 4.340 0.000 0.000 0.210 228 L C 2.719 179.583 176.870 -0.010 0.000 1.081 228 L CA 1.659 56.489 54.840 -0.017 0.000 0.752 228 L CB -0.492 41.551 42.059 -0.026 0.000 0.896 228 L HN 0.449 nan 8.230 nan 0.000 0.433 229 E N 0.416 120.610 120.200 -0.009 0.000 2.047 229 E HA -0.254 4.096 4.350 0.000 0.000 0.191 229 E C 2.434 179.033 176.600 -0.001 0.000 0.987 229 E CA 1.522 57.918 56.400 -0.005 0.000 0.799 229 E CB 0.092 29.789 29.700 -0.006 0.000 0.752 229 E HN 0.133 nan 8.360 nan 0.000 0.449 230 K N -0.005 120.395 120.400 0.000 0.000 2.147 230 K HA -0.103 4.217 4.320 0.000 0.000 0.205 230 K C 2.111 178.711 176.600 -0.000 0.000 1.049 230 K CA 1.813 58.101 56.287 0.002 0.000 0.936 230 K CB -1.170 31.333 32.500 0.005 0.000 0.722 230 K HN 0.576 nan 8.250 nan 0.000 0.446 231 T N -3.312 111.240 114.554 -0.004 0.000 3.194 231 T HA 0.273 4.623 4.350 0.000 0.000 0.251 231 T C 1.333 176.029 174.700 -0.007 0.000 1.132 231 T CA 0.831 62.926 62.100 -0.008 0.000 1.028 231 T CB -0.127 68.731 68.868 -0.017 0.000 0.976 231 T HN 0.818 nan 8.240 nan 0.000 0.535 232 G N 1.265 110.064 108.800 -0.002 0.000 2.157 232 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 232 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 232 G C 0.009 174.913 174.900 0.007 0.000 0.979 232 G CA -0.226 44.875 45.100 0.002 0.000 0.650 232 G HN 0.579 nan 8.290 nan 0.000 0.529 233 K N 0.832 121.237 120.400 0.008 0.000 2.326 233 K HA 0.262 4.582 4.320 0.000 0.000 0.275 233 K C 1.499 178.105 176.600 0.011 0.000 1.018 233 K CA 0.408 56.706 56.287 0.019 0.000 0.962 233 K CB 1.035 33.550 32.500 0.024 0.000 0.953 233 K HN 0.748 nan 8.250 nan 0.000 0.475 234 E N 2.416 122.627 120.200 0.018 0.000 2.447 234 E HA 0.095 4.445 4.350 0.000 0.000 0.195 234 E C 0.553 177.146 176.600 -0.012 0.000 1.028 234 E CA 0.230 56.636 56.400 0.010 0.000 0.876 234 E CB 0.492 30.206 29.700 0.023 0.000 0.885 234 E HN 0.474 nan 8.360 nan 0.000 0.500 235 I N 0.351 120.901 120.570 -0.032 0.000 2.908 235 I HA 0.352 4.522 4.170 0.000 0.000 0.300 235 I C -2.040 173.964 176.117 -0.187 0.000 1.385 235 I CA -1.213 60.008 61.300 -0.131 0.000 1.004 235 I CB 2.563 40.461 38.000 -0.169 0.000 1.309 235 I HN -0.048 nan 8.210 nan 0.000 0.449 236 V N 6.475 126.202 119.914 -0.310 0.000 2.841 236 V HA 0.591 4.711 4.120 0.000 0.000 0.310 236 V C -1.694 174.160 176.094 -0.400 0.000 1.090 236 V CA -0.325 61.825 62.300 -0.251 0.000 0.930 236 V CB 2.101 33.860 31.823 -0.107 0.000 1.014 236 V HN 0.538 nan 8.190 nan 0.000 0.425 237 F N 5.376 125.381 119.950 0.092 0.000 2.388 237 F HA 0.592 5.119 4.527 0.000 0.000 0.358 237 F C 0.200 176.085 175.800 0.141 0.000 1.122 237 F CA -0.704 57.380 58.000 0.141 0.000 1.056 237 F CB 1.824 40.922 39.000 0.165 0.000 1.155 237 F HN 0.240 nan 8.300 nan 0.000 0.461 238 V N 3.162 123.223 119.914 0.245 0.000 2.364 238 V HA 0.151 4.271 4.120 0.000 0.000 0.272 238 V C 0.222 176.411 176.094 0.157 0.000 1.036 238 V CA -0.986 61.397 62.300 0.139 0.000 0.880 238 V CB 1.233 33.130 31.823 0.123 0.000 0.991 238 V HN 0.707 nan 8.190 nan 0.000 0.460 239 E N 3.998 124.252 120.200 0.090 0.000 2.328 239 E HA 0.287 4.637 4.350 0.000 0.000 0.265 239 E C 0.669 177.215 176.600 -0.090 0.000 1.057 239 E CA -0.185 56.267 56.400 0.087 0.000 0.916 239 E CB 0.760 30.506 29.700 0.077 0.000 0.993 239 E HN 0.849 nan 8.360 nan 0.000 0.446 240 G N 3.632 112.323 108.800 -0.182 0.000 2.634 240 G HA2 0.116 4.076 3.960 0.000 0.000 0.255 240 G HA3 0.116 4.076 3.960 0.000 0.000 0.255 240 G C -0.531 174.182 174.900 -0.311 0.000 1.205 240 G CA -0.355 44.441 45.100 -0.506 0.000 0.884 240 G HN 0.519 nan 8.290 nan 0.000 0.549 241 Q N -0.414 119.172 119.800 -0.357 0.000 2.285 241 Q HA 0.506 4.846 4.340 0.000 0.000 0.269 241 Q C 0.561 176.428 176.000 -0.222 0.000 1.030 241 Q CA 0.229 55.888 55.803 -0.240 0.000 0.788 241 Q CB 1.658 30.274 28.738 -0.203 0.000 1.266 241 Q HN 1.334 nan 8.270 nan 0.000 0.438 242 G N 2.332 111.011 108.800 -0.202 0.000 2.582 242 G HA2 -0.046 3.914 3.960 0.000 0.000 0.288 242 G HA3 -0.046 3.914 3.960 0.000 0.000 0.288 242 G C -0.625 174.280 174.900 0.008 0.000 1.247 242 G CA 0.068 45.087 45.100 -0.135 0.000 0.972 242 G HN 1.173 nan 8.290 nan 0.000 0.557 243 A N -2.370 120.500 122.820 0.083 0.000 2.589 243 A HA 0.729 5.049 4.320 0.000 0.000 0.296 243 A C 0.823 178.479 177.584 0.120 0.000 1.062 243 A CA 0.241 52.371 52.037 0.155 0.000 0.686 243 A CB 0.955 20.129 19.000 0.290 0.000 1.282 243 A HN 1.348 nan 8.150 nan 0.000 0.404 244 L N 0.436 121.726 121.223 0.112 0.000 2.079 244 L HA -0.158 4.182 4.340 0.000 0.000 0.210 244 L C 2.456 179.351 176.870 0.042 0.000 1.081 244 L CA 1.447 56.322 54.840 0.059 0.000 0.752 244 L CB -0.254 41.829 42.059 0.039 0.000 0.896 244 L HN 0.826 nan 8.230 nan 0.000 0.433 245 R N -1.679 118.873 120.500 0.087 0.000 2.307 245 R HA -0.023 4.317 4.340 0.000 0.000 0.199 245 R C 0.620 176.870 176.300 -0.083 0.000 1.000 245 R CA -0.061 56.089 56.100 0.084 0.000 1.023 245 R CB -0.238 30.187 30.300 0.209 0.000 0.908 245 R HN 0.243 nan 8.270 nan 0.000 0.473 246 H N 2.060 120.927 119.070 -0.339 0.000 3.017 246 H HA 0.069 4.625 4.556 0.000 0.000 0.276 246 H C -1.840 173.141 175.328 -0.578 0.000 1.062 246 H CA -2.178 53.350 56.048 -0.867 0.000 1.486 246 H CB 1.397 30.811 29.762 -0.581 0.000 1.507 246 H HN -0.119 nan 8.280 nan 0.000 0.508 247 P HA -0.096 nan 4.420 nan 0.000 0.219 247 P C 0.908 178.050 177.300 -0.264 0.000 1.146 247 P CA 1.526 64.458 63.100 -0.280 0.000 0.808 247 P CB 0.327 31.860 31.700 -0.277 0.000 0.779 248 A N -2.481 120.125 122.820 -0.357 0.000 2.081 248 A HA -0.028 4.292 4.320 0.000 0.000 0.214 248 A C 1.052 178.192 177.584 -0.740 0.000 1.158 248 A CA 1.024 52.690 52.037 -0.618 0.000 0.724 248 A CB -0.829 17.581 19.000 -0.982 0.000 0.826 248 A HN 0.160 nan 8.150 nan 0.000 0.463 249 Y N -1.633 118.501 120.300 -0.276 0.000 2.563 249 Y HA 0.275 4.825 4.550 0.000 0.000 0.250 249 Y C 2.250 178.047 175.900 -0.171 0.000 1.126 249 Y CA -0.666 57.268 58.100 -0.277 0.000 1.231 249 Y CB -0.611 37.566 38.460 -0.472 0.000 1.288 249 Y HN 0.206 nan 8.280 nan 0.000 0.537 250 G N 1.395 110.189 108.800 -0.011 0.000 2.505 250 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 250 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 250 G C 1.647 176.543 174.900 -0.007 0.000 1.145 250 G CA 1.487 46.584 45.100 -0.005 0.000 0.761 250 G HN 0.397 nan 8.290 nan 0.000 0.571 251 Q N 0.730 120.523 119.800 -0.012 0.000 2.096 251 Q HA -0.150 4.190 4.340 0.000 0.000 0.208 251 Q C 2.543 178.544 176.000 0.002 0.000 0.993 251 Q CA 2.226 58.026 55.803 -0.005 0.000 0.862 251 Q CB -1.350 27.384 28.738 -0.006 0.000 0.915 251 Q HN 0.371 nan 8.270 nan 0.000 0.416 252 V N 2.032 121.952 119.914 0.009 0.000 2.295 252 V HA -0.224 3.896 4.120 0.000 0.000 0.246 252 V C 2.502 178.580 176.094 -0.027 0.000 1.049 252 V CA 2.282 64.580 62.300 -0.003 0.000 1.024 252 V CB -1.271 30.548 31.823 -0.008 0.000 0.648 252 V HN 0.461 nan 8.190 nan 0.000 0.447 253 T N 0.649 115.183 114.554 -0.033 0.000 2.759 253 T HA -0.194 4.156 4.350 0.000 0.000 0.269 253 T C 1.887 176.595 174.700 0.012 0.000 1.042 253 T CA 1.771 63.852 62.100 -0.033 0.000 1.140 253 T CB -0.354 68.521 68.868 0.012 0.000 0.864 253 T HN 0.290 nan 8.240 nan 0.000 0.455 254 L N 1.516 122.718 121.223 -0.036 0.000 2.093 254 L HA 0.196 4.536 4.340 0.000 0.000 0.208 254 L C 2.570 179.356 176.870 -0.139 0.000 1.085 254 L CA 1.799 56.548 54.840 -0.153 0.000 0.755 254 L CB -1.194 40.773 42.059 -0.153 0.000 0.904 254 L HN 0.279 nan 8.230 nan 0.000 0.435 255 G N -0.440 108.355 108.800 -0.008 0.000 2.422 255 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 255 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 255 G C 1.561 176.500 174.900 0.066 0.000 1.146 255 G CA 0.957 46.097 45.100 0.066 0.000 0.769 255 G HN 0.394 nan 8.290 nan 0.000 0.547 256 L N 0.131 121.375 121.223 0.036 0.000 2.017 256 L HA 0.080 4.420 4.340 0.000 0.000 0.208 256 L C 2.537 179.491 176.870 0.139 0.000 1.073 256 L CA 1.521 56.396 54.840 0.059 0.000 0.745 256 L CB -0.705 41.341 42.059 -0.022 0.000 0.894 256 L HN 0.195 nan 8.230 nan 0.000 0.432 257 L N -1.339 119.974 121.223 0.151 0.000 2.017 257 L HA -0.236 4.104 4.340 0.000 0.000 0.208 257 L C 2.348 179.238 176.870 0.033 0.000 1.073 257 L CA 1.906 56.798 54.840 0.087 0.000 0.745 257 L CB -1.018 40.992 42.059 -0.081 0.000 0.894 257 L HN 0.302 nan 8.230 nan 0.000 0.432 258 Y N 0.010 120.339 120.300 0.048 0.000 2.181 258 Y HA -0.023 4.527 4.550 0.000 0.000 0.288 258 Y C 2.573 178.456 175.900 -0.028 0.000 1.146 258 Y CA 1.029 59.140 58.100 0.019 0.000 1.164 258 Y CB -1.463 37.023 38.460 0.043 0.000 0.982 258 Y HN 0.249 nan 8.280 nan 0.000 0.515 259 G N -1.131 107.761 108.800 0.153 0.000 2.422 259 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 259 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 259 G C 1.685 176.589 174.900 0.007 0.000 1.140 259 G CA 1.317 46.455 45.100 0.062 0.000 0.775 259 G HN 0.489 nan 8.290 nan 0.000 0.545 260 S N -0.311 115.402 115.700 0.022 0.000 2.502 260 S HA 0.065 4.535 4.470 0.000 0.000 0.215 260 S C 1.052 175.621 174.600 -0.052 0.000 1.009 260 S CA 0.539 58.736 58.200 -0.004 0.000 0.908 260 S CB -0.118 63.109 63.200 0.046 0.000 0.801 260 S HN 0.332 nan 8.310 nan 0.000 0.505 261 N N 2.796 121.458 118.700 -0.063 0.000 2.686 261 N HA -0.089 4.651 4.740 0.000 0.000 0.261 261 N C -2.685 172.773 175.510 -0.088 0.000 1.001 261 N CA 0.598 53.591 53.050 -0.096 0.000 0.764 261 N CB -0.883 37.463 38.487 -0.235 0.000 0.898 261 N HN 0.348 nan 8.380 nan 0.000 0.544 262 P HA 0.069 nan 4.420 nan 0.000 0.269 262 P C 0.245 177.445 177.300 -0.167 0.000 1.209 262 P CA 0.026 63.043 63.100 -0.139 0.000 0.776 262 P CB 0.730 32.314 31.700 -0.194 0.000 0.876 263 D N 0.324 120.610 120.400 -0.190 0.000 2.120 263 D HA -0.004 4.636 4.640 0.000 0.000 0.202 263 D C 0.776 176.763 176.300 -0.522 0.000 0.972 263 D CA 1.500 55.364 54.000 -0.228 0.000 0.837 263 D CB 0.329 41.030 40.800 -0.164 0.000 0.989 263 D HN 0.306 nan 8.370 nan 0.000 0.469 264 V N -1.779 117.786 119.914 -0.582 0.000 3.007 264 V HA 0.705 4.825 4.120 0.000 0.000 0.311 264 V C -0.592 175.170 176.094 -0.553 0.000 1.120 264 V CA -0.871 60.980 62.300 -0.747 0.000 0.980 264 V CB 2.653 33.877 31.823 -0.998 0.000 1.033 264 V HN -0.207 nan 8.190 nan 0.000 0.429 265 V N 2.668 122.226 119.914 -0.592 0.000 2.709 265 V HA 0.617 4.737 4.120 0.000 0.000 0.308 265 V C -1.195 174.635 176.094 -0.439 0.000 1.062 265 V CA -0.265 61.779 62.300 -0.426 0.000 0.901 265 V CB 1.960 33.541 31.823 -0.403 0.000 1.003 265 V HN 0.804 nan 8.190 nan 0.000 0.425 266 F N 4.415 124.410 119.950 0.074 0.000 2.427 266 F HA 0.633 5.160 4.527 0.000 0.000 0.346 266 F C -0.197 175.730 175.800 0.212 0.000 1.120 266 F CA -0.739 57.355 58.000 0.158 0.000 1.033 266 F CB 1.698 40.792 39.000 0.157 0.000 1.126 266 F HN 0.251 nan 8.300 nan 0.000 0.462 267 L N 5.275 126.762 121.223 0.440 0.000 2.276 267 L HA 0.566 4.907 4.340 0.000 0.000 0.286 267 L C -0.806 176.383 176.870 0.532 0.000 1.024 267 L CA -0.569 54.510 54.840 0.399 0.000 0.826 267 L CB 0.838 43.019 42.059 0.203 0.000 1.211 267 L HN 0.337 nan 8.230 nan 0.000 0.422 268 V N 4.981 125.143 119.914 0.414 0.000 2.583 268 V HA 0.359 4.479 4.120 0.000 0.000 0.287 268 V C -0.474 175.864 176.094 0.407 0.000 1.051 268 V CA -0.367 62.158 62.300 0.376 0.000 1.010 268 V CB 0.943 32.922 31.823 0.260 0.000 0.988 268 V HN 0.886 nan 8.190 nan 0.000 0.478 269 H N 2.370 121.573 119.070 0.222 0.000 3.038 269 H HA 0.491 5.047 4.556 0.000 0.000 0.362 269 H C -1.566 173.745 175.328 -0.027 0.000 1.167 269 H CA -0.739 55.337 56.048 0.047 0.000 1.197 269 H CB 1.843 31.552 29.762 -0.087 0.000 1.840 269 H HN 0.636 nan 8.280 nan 0.000 0.540 270 D N 5.350 125.437 120.400 -0.520 0.000 2.453 270 D HA 0.235 4.875 4.640 0.000 0.000 0.238 270 D C -2.006 173.831 176.300 -0.771 0.000 1.088 270 D CA -2.469 51.282 54.000 -0.416 0.000 0.854 270 D CB 1.998 42.703 40.800 -0.158 0.000 1.076 270 D HN 0.397 nan 8.370 nan 0.000 0.533 271 P HA -0.041 nan 4.420 nan 0.000 0.241 271 P C 0.804 177.978 177.300 -0.209 0.000 1.191 271 P CA 0.333 63.138 63.100 -0.492 0.000 0.771 271 P CB 0.188 31.765 31.700 -0.204 0.000 0.929 272 S N -1.206 114.397 115.700 -0.162 0.000 2.528 272 S HA 0.086 4.556 4.470 0.000 0.000 0.219 272 S C 1.051 175.608 174.600 -0.072 0.000 0.985 272 S CA -0.371 57.780 58.200 -0.081 0.000 0.914 272 S CB -0.555 62.617 63.200 -0.048 0.000 0.776 272 S HN 0.083 nan 8.310 nan 0.000 0.526 273 R N 2.444 122.881 120.500 -0.105 0.000 2.316 273 R HA 0.177 4.517 4.340 0.000 0.000 0.314 273 R C 0.137 176.386 176.300 -0.085 0.000 1.069 273 R CA 0.299 56.357 56.100 -0.069 0.000 0.959 273 R CB 0.412 30.663 30.300 -0.080 0.000 0.987 273 R HN 0.431 nan 8.270 nan 0.000 0.446 274 D N 1.013 121.391 120.400 -0.037 0.000 2.354 274 D HA -0.012 4.628 4.640 0.000 0.000 0.209 274 D C -0.132 175.997 176.300 -0.285 0.000 1.015 274 D CA 0.654 54.590 54.000 -0.107 0.000 0.867 274 D CB 0.240 41.032 40.800 -0.014 0.000 0.933 274 D HN 0.498 nan 8.370 nan 0.000 0.520 275 H N -1.945 117.080 119.070 -0.075 0.000 3.017 275 H HA 0.420 4.976 4.556 0.000 0.000 0.346 275 H C -1.164 174.121 175.328 -0.072 0.000 1.286 275 H CA -0.930 55.086 56.048 -0.055 0.000 1.120 275 H CB 0.803 30.602 29.762 0.062 0.000 1.860 275 H HN -0.221 nan 8.280 nan 0.000 0.542 276 F N 1.010 121.066 119.950 0.177 0.000 2.495 276 F HA 0.086 4.613 4.527 0.000 0.000 0.365 276 F C 0.959 176.950 175.800 0.319 0.000 1.090 276 F CA -0.165 57.930 58.000 0.158 0.000 1.235 276 F CB 0.388 39.316 39.000 -0.119 0.000 1.119 276 F HN 0.468 nan 8.300 nan 0.000 0.562 277 E N 1.996 122.468 120.200 0.452 0.000 2.820 277 E HA -0.033 4.317 4.350 0.000 0.000 0.251 277 E C 0.562 177.400 176.600 0.396 0.000 0.944 277 E CA 1.054 57.660 56.400 0.344 0.000 0.955 277 E CB 0.068 29.931 29.700 0.273 0.000 0.904 277 E HN 0.660 nan 8.360 nan 0.000 0.513 278 S N 2.041 117.842 115.700 0.169 0.000 2.857 278 S HA -0.246 4.224 4.470 0.000 0.000 0.268 278 S C 0.049 174.454 174.600 -0.325 0.000 1.297 278 S CA 1.171 59.320 58.200 -0.085 0.000 1.280 278 S CB -1.865 61.223 63.200 -0.187 0.000 1.562 278 S HN 0.511 nan 8.310 nan 0.000 0.661 279 F N 1.271 121.311 119.950 0.149 0.000 2.530 279 F HA 0.330 4.857 4.527 0.000 0.000 0.318 279 F C -1.302 174.538 175.800 0.067 0.000 1.356 279 F CA -1.751 56.316 58.000 0.112 0.000 1.135 279 F CB 0.927 40.003 39.000 0.125 0.000 1.315 279 F HN 0.004 nan 8.300 nan 0.000 0.549 280 P HA -0.123 nan 4.420 nan 0.000 0.230 280 P C 0.487 177.723 177.300 -0.106 0.000 1.158 280 P CA 1.239 64.221 63.100 -0.195 0.000 0.769 280 P CB 0.323 31.892 31.700 -0.218 0.000 0.807 281 E N -0.482 119.742 120.200 0.040 0.000 2.479 281 E HA 0.157 4.507 4.350 0.000 0.000 0.193 281 E C 0.619 177.293 176.600 0.125 0.000 1.049 281 E CA -0.153 56.287 56.400 0.067 0.000 0.870 281 E CB 0.146 29.876 29.700 0.050 0.000 0.944 281 E HN 0.354 nan 8.360 nan 0.000 0.492 282 I N 3.857 124.543 120.570 0.193 0.000 2.304 282 I HA 0.117 4.287 4.170 0.000 0.000 0.291 282 I C -2.008 174.244 176.117 0.225 0.000 1.018 282 I CA -2.210 59.193 61.300 0.172 0.000 1.260 282 I CB 1.152 39.232 38.000 0.133 0.000 1.390 282 I HN -0.227 nan 8.210 nan 0.000 0.475 283 P HA 0.151 nan 4.420 nan 0.000 0.230 283 P C -0.655 176.694 177.300 0.083 0.000 1.791 283 P CA 0.078 63.255 63.100 0.129 0.000 1.020 283 P CB 0.110 31.862 31.700 0.087 0.000 1.977 284 K N 1.736 122.202 120.400 0.110 0.000 2.579 284 K HA 0.517 4.837 4.320 0.000 0.000 0.284 284 K C -1.235 175.364 176.600 -0.002 0.000 0.990 284 K CA -0.795 55.551 56.287 0.098 0.000 0.880 284 K CB 2.065 34.697 32.500 0.219 0.000 1.488 284 K HN 0.103 nan 8.250 nan 0.000 0.425 285 K N 0.372 120.650 120.400 -0.203 0.000 2.533 285 K HA 0.559 4.879 4.320 0.000 0.000 0.272 285 K C -3.025 173.093 176.600 -0.802 0.000 0.985 285 K CA -2.077 53.830 56.287 -0.634 0.000 0.876 285 K CB 1.592 33.851 32.500 -0.401 0.000 1.452 285 K HN 0.155 nan 8.250 nan 0.000 0.439 286 P HA 0.017 nan 4.420 nan 0.000 0.266 286 P C -1.275 175.955 177.300 -0.116 0.000 1.195 286 P CA 0.275 63.119 63.100 -0.426 0.000 0.768 286 P CB 0.367 31.939 31.700 -0.213 0.000 0.838 287 D N 2.542 122.915 120.400 -0.045 0.000 2.602 287 D HA 0.085 4.725 4.640 0.000 0.000 0.245 287 D C 0.164 176.384 176.300 -0.133 0.000 1.325 287 D CA -0.545 53.422 54.000 -0.055 0.000 0.952 287 D CB 0.723 41.501 40.800 -0.036 0.000 1.317 287 D HN 0.122 nan 8.370 nan 0.000 0.577 288 F N 3.800 123.458 119.950 -0.487 0.000 2.046 288 F HA -0.175 4.352 4.527 0.000 0.000 0.297 288 F C 1.954 177.640 175.800 -0.190 0.000 1.123 288 F CA 1.599 59.281 58.000 -0.530 0.000 1.199 288 F CB 0.390 38.894 39.000 -0.826 0.000 0.972 288 F HN 0.363 nan 8.300 nan 0.000 0.474 289 E N 0.371 120.565 120.200 -0.011 0.000 2.077 289 E HA -0.194 4.156 4.350 0.000 0.000 0.193 289 E C 2.164 178.701 176.600 -0.105 0.000 0.989 289 E CA 1.310 57.690 56.400 -0.035 0.000 0.800 289 E CB -0.509 29.237 29.700 0.076 0.000 0.746 289 E HN 0.547 nan 8.360 nan 0.000 0.452 290 E N 0.618 120.770 120.200 -0.079 0.000 2.072 290 E HA -0.183 4.167 4.350 0.000 0.000 0.191 290 E C 2.059 178.608 176.600 -0.086 0.000 0.985 290 E CA 0.862 57.226 56.400 -0.060 0.000 0.801 290 E CB -0.070 29.615 29.700 -0.025 0.000 0.750 290 E HN 0.217 nan 8.360 nan 0.000 0.452 291 E N 1.321 121.447 120.200 -0.124 0.000 2.051 291 E HA -0.170 4.180 4.350 0.000 0.000 0.192 291 E C 2.129 178.618 176.600 -0.185 0.000 0.991 291 E CA 1.275 57.605 56.400 -0.117 0.000 0.799 291 E CB -0.121 29.510 29.700 -0.115 0.000 0.748 291 E HN 0.092 nan 8.360 nan 0.000 0.449 292 R N 0.298 120.605 120.500 -0.322 0.000 2.080 292 R HA -0.181 4.159 4.340 0.000 0.000 0.236 292 R C 2.542 178.733 176.300 -0.181 0.000 1.137 292 R CA 1.839 57.748 56.100 -0.319 0.000 0.943 292 R CB -0.323 29.722 30.300 -0.425 0.000 0.846 292 R HN 0.118 nan 8.270 nan 0.000 0.431 293 R N 0.476 120.894 120.500 -0.135 0.000 2.096 293 R HA -0.143 4.197 4.340 0.000 0.000 0.240 293 R C 2.433 178.690 176.300 -0.073 0.000 1.139 293 R CA 1.913 57.965 56.100 -0.080 0.000 0.952 293 R CB -0.373 29.895 30.300 -0.053 0.000 0.854 293 R HN 0.313 nan 8.270 nan 0.000 0.436 294 L N 0.329 121.509 121.223 -0.072 0.000 2.083 294 L HA -0.182 4.158 4.340 0.000 0.000 0.209 294 L C 2.421 179.242 176.870 -0.081 0.000 1.083 294 L CA 1.071 55.876 54.840 -0.058 0.000 0.752 294 L CB -0.311 41.724 42.059 -0.040 0.000 0.899 294 L HN 0.292 nan 8.230 nan 0.000 0.433 295 I N -0.265 120.234 120.570 -0.118 0.000 2.142 295 I HA -0.282 3.888 4.170 0.000 0.000 0.240 295 I C 2.453 178.479 176.117 -0.152 0.000 1.078 295 I CA 1.465 62.661 61.300 -0.173 0.000 1.343 295 I CB -0.274 37.573 38.000 -0.255 0.000 1.046 295 I HN 0.275 nan 8.210 nan 0.000 0.405 296 E N -0.259 119.865 120.200 -0.127 0.000 2.106 296 E HA -0.214 4.136 4.350 0.000 0.000 0.192 296 E C 2.040 178.611 176.600 -0.047 0.000 0.984 296 E CA 1.605 57.951 56.400 -0.089 0.000 0.806 296 E CB -0.178 29.479 29.700 -0.073 0.000 0.750 296 E HN 0.324 nan 8.360 nan 0.000 0.458 297 T N 0.101 114.632 114.554 -0.040 0.000 3.085 297 T HA 0.041 4.391 4.350 0.000 0.000 0.263 297 T C 1.381 176.084 174.700 0.006 0.000 1.127 297 T CA 0.410 62.502 62.100 -0.012 0.000 1.103 297 T CB 0.112 68.973 68.868 -0.010 0.000 0.921 297 T HN 0.021 nan 8.240 nan 0.000 0.510 298 L N 0.671 121.890 121.223 -0.006 0.000 2.693 298 L HA 0.355 4.695 4.340 0.000 0.000 0.235 298 L C 0.830 177.744 176.870 0.073 0.000 1.127 298 L CA -0.219 54.638 54.840 0.030 0.000 0.914 298 L CB 0.420 42.452 42.059 -0.045 0.000 1.193 298 L HN 0.227 nan 8.230 nan 0.000 0.502 299 S N -2.851 112.865 115.700 0.027 0.000 2.819 299 S HA 0.293 4.763 4.470 0.000 0.000 0.299 299 S C -0.200 174.419 174.600 0.031 0.000 1.192 299 S CA -0.775 57.456 58.200 0.052 0.000 0.847 299 S CB 1.123 64.300 63.200 -0.040 0.000 1.224 299 S HN 0.072 nan 8.310 nan 0.000 0.537 300 N N 0.300 119.023 118.700 0.037 0.000 2.235 300 N HA 0.457 5.197 4.740 0.000 0.000 0.209 300 N C 0.128 175.630 175.510 -0.014 0.000 1.122 300 N CA 0.100 53.172 53.050 0.037 0.000 0.845 300 N CB 0.623 39.158 38.487 0.080 0.000 1.004 300 N HN 0.788 nan 8.380 nan 0.000 0.499 301 A N 0.645 123.410 122.820 -0.093 0.000 2.386 301 A HA 0.343 4.663 4.320 0.000 0.000 0.248 301 A C 0.132 177.600 177.584 -0.193 0.000 1.082 301 A CA -0.216 51.705 52.037 -0.192 0.000 0.789 301 A CB 0.571 19.398 19.000 -0.289 0.000 1.025 301 A HN 0.031 nan 8.150 nan 0.000 0.490 302 K N 1.665 121.887 120.400 -0.297 0.000 2.274 302 K HA 0.491 4.811 4.320 0.000 0.000 0.262 302 K C -0.967 175.420 176.600 -0.355 0.000 0.961 302 K CA -0.527 55.607 56.287 -0.256 0.000 0.833 302 K CB 1.304 33.694 32.500 -0.183 0.000 1.102 302 K HN 0.669 nan 8.250 nan 0.000 0.436 303 V N 7.198 126.974 119.914 -0.231 0.000 2.387 303 V HA 0.177 4.297 4.120 0.000 0.000 0.260 303 V C 1.458 177.466 176.094 -0.143 0.000 1.054 303 V CA 0.199 62.373 62.300 -0.210 0.000 0.967 303 V CB 0.030 31.763 31.823 -0.151 0.000 1.036 303 V HN 0.864 nan 8.190 nan 0.000 0.481 304 I N 1.889 122.307 120.570 -0.254 0.000 3.728 304 I HA 0.595 4.765 4.170 0.000 0.000 0.307 304 I C 0.810 177.036 176.117 0.181 0.000 1.276 304 I CA 0.346 61.590 61.300 -0.093 0.000 1.285 304 I CB 0.310 38.182 38.000 -0.213 0.000 1.038 304 I HN 0.579 nan 8.210 nan 0.000 0.445 305 G N 0.177 109.149 108.800 0.287 0.000 2.632 305 G HA2 0.538 4.498 3.960 0.000 0.000 0.292 305 G HA3 0.538 4.498 3.960 0.000 0.000 0.292 305 G C -1.137 174.125 174.900 0.604 0.000 1.465 305 G CA -0.240 45.204 45.100 0.572 0.000 0.824 305 G HN 0.234 nan 8.290 nan 0.000 0.509 306 G N -1.374 107.709 108.800 0.472 0.000 2.434 306 G HA2 0.699 4.659 3.960 0.000 0.000 0.330 306 G HA3 0.699 4.659 3.960 0.000 0.000 0.330 306 G C -1.080 174.072 174.900 0.420 0.000 1.155 306 G CA -0.623 44.794 45.100 0.529 0.000 0.917 306 G HN 1.112 nan 8.290 nan 0.000 0.493 307 V N -0.142 120.062 119.914 0.484 0.000 2.760 307 V HA 0.722 4.842 4.120 0.000 0.000 0.309 307 V C -0.271 176.050 176.094 0.379 0.000 1.077 307 V CA -0.782 61.729 62.300 0.353 0.000 0.910 307 V CB 1.836 33.837 31.823 0.296 0.000 1.008 307 V HN 0.853 nan 8.190 nan 0.000 0.424 308 S N 2.601 118.467 115.700 0.278 0.000 2.541 308 S HA 0.723 5.193 4.470 0.000 0.000 0.280 308 S C -0.390 174.329 174.600 0.197 0.000 1.112 308 S CA -0.405 57.961 58.200 0.277 0.000 0.925 308 S CB 1.704 65.086 63.200 0.302 0.000 1.067 308 S HN 0.507 nan 8.310 nan 0.000 0.479 309 L N 3.387 124.717 121.223 0.178 0.000 2.664 309 L HA 0.457 4.797 4.340 0.000 0.000 0.233 309 L C 0.187 177.124 176.870 0.110 0.000 1.113 309 L CA 0.102 55.050 54.840 0.181 0.000 0.896 309 L CB -0.052 42.133 42.059 0.209 0.000 1.163 309 L HN 0.768 nan 8.230 nan 0.000 0.497 310 N N -0.113 118.640 118.700 0.089 0.000 2.839 310 N HA 0.453 5.193 4.740 0.000 0.000 0.230 310 N C -0.220 175.322 175.510 0.054 0.000 1.388 310 N CA 0.271 53.351 53.050 0.050 0.000 0.747 310 N CB 0.603 39.106 38.487 0.026 0.000 1.411 310 N HN 0.066 nan 8.380 nan 0.000 0.556 311 G N -0.245 108.591 108.800 0.059 0.000 2.785 311 G HA2 0.323 4.283 3.960 0.000 0.000 0.686 311 G HA3 0.323 4.283 3.960 0.000 0.000 0.686 311 G C -0.007 174.965 174.900 0.119 0.000 1.155 311 G CA -0.451 44.687 45.100 0.064 0.000 0.760 311 G HN 0.817 nan 8.290 nan 0.000 0.624 312 G N -0.265 108.574 108.800 0.065 0.000 2.557 312 G HA2 1.075 5.035 3.960 0.000 0.000 0.292 312 G HA3 1.075 5.035 3.960 0.000 0.000 0.292 312 G C -0.267 174.713 174.900 0.133 0.000 1.237 312 G CA -0.017 45.077 45.100 -0.010 0.000 0.978 312 G HN 1.992 nan 8.290 nan 0.000 0.498 313 F N -3.731 116.175 119.950 -0.073 0.000 2.693 313 F HA 0.625 5.152 4.527 0.000 0.000 0.309 313 F C -0.598 175.140 175.800 -0.103 0.000 1.129 313 F CA -1.526 56.431 58.000 -0.071 0.000 0.948 313 F CB 0.921 39.895 39.000 -0.043 0.000 1.315 313 F HN 0.404 nan 8.300 nan 0.000 0.447 314 E N 0.315 120.569 120.200 0.090 0.000 2.338 314 E HA 0.570 4.920 4.350 0.000 0.000 0.272 314 E C -0.374 176.240 176.600 0.024 0.000 1.029 314 E CA 0.139 56.542 56.400 0.005 0.000 0.872 314 E CB 1.428 31.148 29.700 0.033 0.000 1.015 314 E HN 0.851 nan 8.360 nan 0.000 0.417 315 T N 0.296 114.825 114.554 -0.042 0.000 2.927 315 T HA 0.069 4.419 4.350 0.000 0.000 0.350 315 T C -0.151 174.545 174.700 -0.007 0.000 1.746 315 T CA -0.087 62.023 62.100 0.015 0.000 1.081 315 T CB 1.067 69.937 68.868 0.003 0.000 1.551 315 T HN 0.529 nan 8.240 nan 0.000 0.489 316 D N 2.334 122.763 120.400 0.049 0.000 2.224 316 D HA 0.018 4.658 4.640 0.000 0.000 0.205 316 D C 1.008 177.323 176.300 0.024 0.000 0.965 316 D CA 0.503 54.522 54.000 0.032 0.000 0.852 316 D CB -0.149 40.681 40.800 0.050 0.000 0.947 316 D HN 0.492 nan 8.370 nan 0.000 0.494 317 L N 1.624 122.881 121.223 0.056 0.000 2.436 317 L HA 0.251 4.591 4.340 0.000 0.000 0.265 317 L C -1.893 174.930 176.870 -0.078 0.000 1.168 317 L CA -1.844 53.028 54.840 0.052 0.000 0.815 317 L CB 0.214 42.377 42.059 0.174 0.000 1.109 317 L HN -0.107 nan 8.230 nan 0.000 0.462 318 P HA 0.088 nan 4.420 nan 0.000 0.275 318 P C -0.961 176.041 177.300 -0.496 0.000 1.228 318 P CA -0.212 62.668 63.100 -0.366 0.000 0.786 318 P CB 1.071 32.470 31.700 -0.502 0.000 0.927 319 V N 3.978 123.563 119.914 -0.550 0.000 2.313 319 V HA 0.211 4.331 4.120 0.000 0.000 0.278 319 V C -0.310 175.556 176.094 -0.381 0.000 1.017 319 V CA -0.459 61.553 62.300 -0.480 0.000 0.823 319 V CB -0.262 31.153 31.823 -0.681 0.000 1.010 319 V HN 0.373 nan 8.190 nan 0.000 0.443 320 Y N 2.064 122.345 120.300 -0.032 0.000 2.320 320 Y HA 0.481 5.031 4.550 0.000 0.000 0.324 320 Y C 0.462 176.354 175.900 -0.015 0.000 1.190 320 Y CA -0.877 57.204 58.100 -0.032 0.000 1.215 320 Y CB 0.874 39.296 38.460 -0.064 0.000 1.221 320 Y HN 0.558 nan 8.280 nan 0.000 0.486 321 D N 3.735 124.231 120.400 0.159 0.000 2.349 321 D HA 0.244 4.884 4.640 0.000 0.000 0.232 321 D C -2.099 174.237 176.300 0.060 0.000 1.071 321 D CA -2.725 51.349 54.000 0.123 0.000 0.832 321 D CB 1.748 42.618 40.800 0.117 0.000 1.086 321 D HN 0.203 nan 8.370 nan 0.000 0.504 322 P HA 0.038 nan 4.420 nan 0.000 0.245 322 P C 0.512 177.552 177.300 -0.433 0.000 1.212 322 P CA 0.248 63.196 63.100 -0.254 0.000 0.774 322 P CB -0.073 31.420 31.700 -0.346 0.000 0.999 323 F N -0.784 119.160 119.950 -0.010 0.000 2.695 323 F HA 0.216 4.743 4.527 0.000 0.000 0.303 323 F C 1.147 176.938 175.800 -0.016 0.000 1.091 323 F CA -0.361 57.632 58.000 -0.012 0.000 1.300 323 F CB -0.035 38.962 39.000 -0.004 0.000 1.071 323 F HN -0.097 nan 8.300 nan 0.000 0.578 324 N N 0.843 119.600 118.700 0.095 0.000 2.426 324 N HA 0.014 4.754 4.740 0.000 0.000 0.257 324 N C 1.223 176.738 175.510 0.009 0.000 1.002 324 N CA 0.479 53.566 53.050 0.061 0.000 0.942 324 N CB 1.422 39.950 38.487 0.068 0.000 1.112 324 N HN 0.180 nan 8.380 nan 0.000 0.499 325 T N 0.901 115.459 114.554 0.006 0.000 2.788 325 T HA -0.136 4.214 4.350 0.000 0.000 0.268 325 T C 0.958 175.645 174.700 -0.021 0.000 1.044 325 T CA 1.139 63.227 62.100 -0.019 0.000 1.139 325 T CB -0.006 68.855 68.868 -0.011 0.000 0.867 325 T HN 0.382 nan 8.240 nan 0.000 0.454 326 D N 1.637 122.038 120.400 0.002 0.000 2.117 326 D HA -0.056 4.584 4.640 0.000 0.000 0.198 326 D C 1.959 178.266 176.300 0.012 0.000 0.982 326 D CA 1.130 55.138 54.000 0.013 0.000 0.828 326 D CB -0.480 40.339 40.800 0.032 0.000 0.967 326 D HN 0.382 nan 8.370 nan 0.000 0.464 327 D N 0.165 120.579 120.400 0.024 0.000 2.117 327 D HA -0.079 4.561 4.640 0.000 0.000 0.197 327 D C 2.339 178.532 176.300 -0.178 0.000 0.987 327 D CA 0.370 54.384 54.000 0.023 0.000 0.829 327 D CB -0.289 40.583 40.800 0.120 0.000 0.961 327 D HN 0.218 nan 8.370 nan 0.000 0.460 328 L N 0.780 121.906 121.223 -0.161 0.000 2.046 328 L HA -0.173 4.167 4.340 0.000 0.000 0.208 328 L C 1.952 178.717 176.870 -0.175 0.000 1.077 328 L CA 1.075 55.783 54.840 -0.220 0.000 0.747 328 L CB -0.322 41.627 42.059 -0.185 0.000 0.896 328 L HN -0.064 nan 8.230 nan 0.000 0.432 329 D N -0.380 119.960 120.400 -0.100 0.000 2.117 329 D HA -0.141 4.499 4.640 0.000 0.000 0.197 329 D C 1.228 177.500 176.300 -0.047 0.000 0.987 329 D CA 0.808 54.776 54.000 -0.053 0.000 0.829 329 D CB -0.179 40.609 40.800 -0.020 0.000 0.961 329 D HN 0.265 nan 8.370 nan 0.000 0.460 333 E N 0.835 121.093 120.200 0.097 0.000 2.058 333 E HA -0.182 4.168 4.350 0.000 0.000 0.194 333 E C 2.101 178.791 176.600 0.149 0.000 0.997 333 E CA 2.254 58.718 56.400 0.107 0.000 0.801 333 E CB -0.038 29.709 29.700 0.079 0.000 0.746 333 E HN 0.453 nan 8.360 nan 0.000 0.450 334 R N 0.235 120.841 120.500 0.178 0.000 2.120 334 R HA 0.060 4.400 4.340 0.000 0.000 0.234 334 R C 1.161 177.628 176.300 0.278 0.000 1.123 334 R CA 0.691 56.937 56.100 0.242 0.000 0.975 334 R CB -0.385 30.082 30.300 0.280 0.000 0.866 334 R HN 0.170 nan 8.270 nan 0.000 0.446 338 W N 0.000 121.314 121.300 0.023 0.000 2.388 338 W HA 0.000 4.660 4.660 0.000 0.000 0.303 338 W CA 0.000 57.350 57.345 0.009 0.000 1.226 338 W CB 0.000 29.458 29.460 -0.004 0.000 1.126 338 W HN 0.000 nan 8.180 nan 0.000 0.535