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 2pi8_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKPTDRGQQY KDGKFTQPFS LVNQPDAVGA PINAGDFAEQ INHIRNSSPR DATA SEQUENCE LYGNQSNVYN AVQEWLRAGG DTRNXRQFGI DAWQXEGADN YGNVQFTGYY DATA SEQUENCE TPVIQARHTR QGEFQYPIYR XPPKRGRLSS RAEIYAGALS DKYILAYSNS DATA SEQUENCE LXDNFIXDVQ GSGYIDFGDG SPLNFFSYAG KNGHAYRSIG KVLIDRGEVX DATA SEQUENCE XXXXSXQAIR HWGETHSEAE VRELLEQNPS FVFFKPQSFA PVKGASAVPL DATA SEQUENCE VGRASVASDR SIIPPGTTLI AEVPLLDNNG KFNGQYELRL XVALDVGGAI DATA SEQUENCE KGQHFAIYQG IGPEAGHRAG WYNHYGRVWV LKTAP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.606 174.600 0.010 0.000 1.055 3 S CA 0.000 58.204 58.200 0.007 0.000 1.107 3 S CB 0.000 63.203 63.200 0.006 0.000 0.593 4 K N 3.403 123.803 120.400 0.000 0.000 2.827 4 K HA 0.488 4.807 4.320 -0.000 0.000 0.186 4 K C -2.851 173.739 176.600 -0.017 0.000 1.093 4 K CA -1.072 55.213 56.287 -0.003 0.000 0.993 4 K CB 1.819 34.307 32.500 -0.019 0.000 1.199 4 K HN 0.470 nan 8.250 nan 0.000 0.598 5 P HA 0.223 nan 4.420 nan 0.000 0.278 5 P C -0.009 177.286 177.300 -0.008 0.000 1.266 5 P CA -0.214 62.879 63.100 -0.012 0.000 0.807 5 P CB 1.698 33.387 31.700 -0.018 0.000 1.094 6 T N -1.808 112.758 114.554 0.020 0.000 3.407 6 T HA 0.092 4.442 4.350 -0.000 0.000 0.308 6 T C 0.514 175.276 174.700 0.102 0.000 0.919 6 T CA 0.272 62.408 62.100 0.060 0.000 0.960 6 T CB -0.488 68.439 68.868 0.098 0.000 1.193 6 T HN 0.459 nan 8.240 nan 0.000 0.568 7 D N 1.139 121.576 120.400 0.060 0.000 2.117 7 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 7 D C 1.804 178.082 176.300 -0.038 0.000 0.982 7 D CA 0.875 54.930 54.000 0.091 0.000 0.828 7 D CB -0.153 40.673 40.800 0.043 0.000 0.967 7 D HN 0.299 nan 8.370 nan 0.000 0.464 8 R N -0.387 120.010 120.500 -0.172 0.000 2.320 8 R HA 0.302 4.642 4.340 -0.000 0.000 0.211 8 R C 0.772 176.824 176.300 -0.414 0.000 0.931 8 R CA 0.439 56.337 56.100 -0.335 0.000 1.071 8 R CB 0.247 30.501 30.300 -0.077 0.000 1.025 8 R HN 0.353 nan 8.270 nan 0.000 0.495 9 G N 1.470 109.879 108.800 -0.652 0.000 2.165 9 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 9 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 9 G C -0.412 174.530 174.900 0.069 0.000 1.035 9 G CA -0.460 44.294 45.100 -0.577 0.000 0.744 9 G HN 0.275 nan 8.290 nan 0.000 0.501 10 Q N 0.370 120.183 119.800 0.022 0.000 2.313 10 Q HA 0.550 4.890 4.340 -0.000 0.000 0.266 10 Q C 0.534 176.591 176.000 0.094 0.000 0.989 10 Q CA 0.367 56.177 55.803 0.011 0.000 0.890 10 Q CB 0.822 29.498 28.738 -0.102 0.000 1.200 10 Q HN 0.419 nan 8.270 nan 0.000 0.396 11 Q N 1.097 120.955 119.800 0.095 0.000 2.248 11 Q HA 0.266 4.606 4.340 -0.000 0.000 0.263 11 Q C -0.682 175.334 176.000 0.026 0.000 1.007 11 Q CA -0.315 55.556 55.803 0.112 0.000 0.877 11 Q CB 1.223 30.038 28.738 0.129 0.000 1.315 11 Q HN 0.850 nan 8.270 nan 0.000 0.454 12 Y N -0.286 119.931 120.300 -0.137 0.000 2.563 12 Y HA 0.218 4.768 4.550 -0.000 0.000 0.273 12 Y C 0.107 175.967 175.900 -0.065 0.000 1.034 12 Y CA 0.117 58.003 58.100 -0.357 0.000 1.217 12 Y CB 1.070 39.299 38.460 -0.385 0.000 1.380 12 Y HN 0.434 nan 8.280 nan 0.000 0.568 13 K N 1.302 121.818 120.400 0.193 0.000 3.322 13 K HA 0.091 4.411 4.320 -0.000 0.000 0.291 13 K C -0.391 176.313 176.600 0.173 0.000 1.131 13 K CA 0.619 57.011 56.287 0.176 0.000 1.185 13 K CB -0.004 32.584 32.500 0.145 0.000 1.338 13 K HN 0.283 nan 8.250 nan 0.000 0.380 14 D N -0.497 120.016 120.400 0.187 0.000 2.107 14 D HA 0.037 4.677 4.640 -0.000 0.000 0.458 14 D C 0.462 176.801 176.300 0.064 0.000 0.958 14 D CA 0.553 54.666 54.000 0.188 0.000 0.966 14 D CB 1.057 42.078 40.800 0.367 0.000 1.526 14 D HN 0.374 nan 8.370 nan 0.000 0.505 15 G N 1.992 110.872 108.800 0.134 0.000 2.781 15 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.683 15 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.683 15 G C -0.381 174.445 174.900 -0.123 0.000 1.390 15 G CA -0.697 44.417 45.100 0.023 0.000 0.850 15 G HN -0.028 nan 8.290 nan 0.000 0.557 16 K N -0.420 119.796 120.400 -0.307 0.000 2.382 16 K HA 0.329 4.649 4.320 -0.000 0.000 0.275 16 K C -0.141 176.256 176.600 -0.338 0.000 1.009 16 K CA 0.223 56.233 56.287 -0.461 0.000 0.970 16 K CB 0.289 32.550 32.500 -0.398 0.000 0.934 16 K HN 0.281 nan 8.250 nan 0.000 0.479 17 F N 0.768 120.552 119.950 -0.276 0.000 2.404 17 F HA 0.089 4.615 4.527 -0.000 0.000 0.354 17 F C 1.683 177.390 175.800 -0.155 0.000 1.122 17 F CA -0.464 57.436 58.000 -0.167 0.000 1.080 17 F CB 1.232 40.141 39.000 -0.152 0.000 1.131 17 F HN 0.506 nan 8.300 nan 0.000 0.471 18 T N -0.749 113.800 114.554 -0.009 0.000 3.148 18 T HA 0.102 4.452 4.350 -0.000 0.000 0.253 18 T C 0.108 174.808 174.700 0.001 0.000 1.134 18 T CA 0.056 62.141 62.100 -0.024 0.000 1.051 18 T CB -0.499 68.343 68.868 -0.042 0.000 0.959 18 T HN 0.676 nan 8.240 nan 0.000 0.525 19 Q N -1.058 118.767 119.800 0.043 0.000 2.435 19 Q HA 0.439 4.779 4.340 -0.000 0.000 0.282 19 Q C -2.930 173.038 176.000 -0.052 0.000 1.020 19 Q CA -2.236 53.573 55.803 0.010 0.000 0.820 19 Q CB 1.392 30.168 28.738 0.063 0.000 1.436 19 Q HN -0.153 nan 8.270 nan 0.000 0.395 20 P HA -0.077 nan 4.420 nan 0.000 0.216 20 P C -0.783 176.061 177.300 -0.759 0.000 1.150 20 P CA 1.374 64.100 63.100 -0.624 0.000 0.837 20 P CB 0.135 31.294 31.700 -0.901 0.000 0.786 21 F N -1.621 118.392 119.950 0.104 0.000 2.539 21 F HA 0.387 4.914 4.527 -0.000 0.000 0.328 21 F C 0.023 176.057 175.800 0.389 0.000 1.148 21 F CA -0.825 57.305 58.000 0.217 0.000 0.940 21 F CB 1.254 40.346 39.000 0.153 0.000 1.194 21 F HN -0.442 nan 8.300 nan 0.000 0.438 22 S N 4.061 120.082 115.700 0.536 0.000 2.530 22 S HA 0.570 5.040 4.470 -0.000 0.000 0.322 22 S C -0.731 174.016 174.600 0.245 0.000 1.085 22 S CA -0.749 57.691 58.200 0.400 0.000 1.096 22 S CB 0.676 64.112 63.200 0.394 0.000 0.988 22 S HN 0.457 nan 8.310 nan 0.000 0.466 23 L N 3.567 124.768 121.223 -0.038 0.000 2.456 23 L HA 0.435 4.775 4.340 -0.000 0.000 0.277 23 L C 0.589 177.365 176.870 -0.157 0.000 1.124 23 L CA -0.339 54.250 54.840 -0.419 0.000 0.880 23 L CB -1.338 40.202 42.059 -0.864 0.000 1.192 23 L HN 0.416 nan 8.230 nan 0.000 0.463 24 V N 1.540 121.422 119.914 -0.053 0.000 3.859 24 V HA 0.642 4.762 4.120 -0.000 0.000 0.277 24 V C 0.907 176.954 176.094 -0.079 0.000 1.173 24 V CA 0.349 62.650 62.300 0.002 0.000 0.872 24 V CB 1.128 33.035 31.823 0.140 0.000 1.240 24 V HN 0.902 nan 8.190 nan 0.000 0.437 25 N N -1.305 117.359 118.700 -0.060 0.000 2.486 25 N HA 0.126 4.866 4.740 -0.000 0.000 0.242 25 N C 0.119 175.568 175.510 -0.101 0.000 1.083 25 N CA -0.100 52.899 53.050 -0.085 0.000 0.844 25 N CB 0.863 39.315 38.487 -0.059 0.000 1.527 25 N HN 0.788 nan 8.380 nan 0.000 0.462 26 Q N 2.073 121.821 119.800 -0.088 0.000 2.589 26 Q HA 0.435 4.775 4.340 -0.000 0.000 0.245 26 Q C -2.689 173.223 176.000 -0.147 0.000 0.931 26 Q CA -1.694 54.039 55.803 -0.116 0.000 0.730 26 Q CB 2.729 31.432 28.738 -0.057 0.000 1.315 26 Q HN 0.233 nan 8.270 nan 0.000 0.469 27 P HA -0.087 nan 4.420 nan 0.000 0.266 27 P C -0.536 176.614 177.300 -0.250 0.000 1.186 27 P CA 0.260 63.018 63.100 -0.571 0.000 0.767 27 P CB 0.844 31.559 31.700 -1.642 0.000 0.820 28 D N 0.000 120.450 120.400 0.084 0.000 2.346 28 D HA 0.197 4.837 4.640 -0.000 0.000 0.248 28 D C 1.091 177.473 176.300 0.137 0.000 1.173 28 D CA 0.201 54.306 54.000 0.175 0.000 0.878 28 D CB -0.253 40.735 40.800 0.313 0.000 0.919 28 D HN 0.411 nan 8.370 nan 0.000 0.513 29 A N -0.179 122.611 122.820 -0.050 0.000 2.346 29 A HA 0.229 4.549 4.320 -0.000 0.000 0.255 29 A C 1.614 179.221 177.584 0.039 0.000 1.113 29 A CA -0.431 51.614 52.037 0.014 0.000 0.798 29 A CB 0.391 19.313 19.000 -0.129 0.000 1.073 29 A HN 0.120 nan 8.150 nan 0.000 0.502 30 V N 0.092 120.049 119.914 0.073 0.000 2.231 30 V HA 0.348 4.468 4.120 -0.000 0.000 0.240 30 V C 1.378 177.500 176.094 0.048 0.000 1.039 30 V CA 2.990 65.333 62.300 0.072 0.000 0.998 30 V CB -0.202 31.679 31.823 0.098 0.000 0.639 30 V HN 1.393 nan 8.190 nan 0.000 0.451 31 G N -1.388 107.439 108.800 0.044 0.000 3.450 31 G HA2 0.548 4.508 3.960 -0.000 0.000 0.147 31 G HA3 0.548 4.508 3.960 -0.000 0.000 0.147 31 G C -0.253 174.651 174.900 0.006 0.000 1.269 31 G CA 0.285 45.400 45.100 0.025 0.000 1.388 31 G HN 1.048 nan 8.290 nan 0.000 0.731 32 A N 1.004 123.802 122.820 -0.037 0.000 2.317 32 A HA 0.843 5.163 4.320 -0.000 0.000 0.327 32 A C -2.675 174.860 177.584 -0.082 0.000 1.178 32 A CA -1.149 50.818 52.037 -0.117 0.000 0.817 32 A CB 0.922 19.827 19.000 -0.158 0.000 1.189 32 A HN 0.255 nan 8.150 nan 0.000 0.489 33 P HA 0.188 nan 4.420 nan 0.000 0.269 33 P C 0.826 178.089 177.300 -0.062 0.000 1.215 33 P CA -0.195 62.870 63.100 -0.058 0.000 0.780 33 P CB 0.474 32.127 31.700 -0.077 0.000 0.898 34 I N -0.291 120.263 120.570 -0.026 0.000 2.927 34 I HA 0.094 4.264 4.170 -0.000 0.000 0.268 34 I C 0.701 176.810 176.117 -0.015 0.000 1.153 34 I CA 0.513 61.801 61.300 -0.020 0.000 1.459 34 I CB -0.387 37.613 38.000 -0.001 0.000 1.149 34 I HN 0.097 nan 8.210 nan 0.000 0.443 35 N N 2.256 120.954 118.700 -0.003 0.000 2.758 35 N HA 0.279 5.019 4.740 -0.000 0.000 0.293 35 N C 0.972 176.510 175.510 0.046 0.000 1.273 35 N CA 0.299 53.362 53.050 0.022 0.000 1.022 35 N CB 0.519 39.029 38.487 0.038 0.000 1.334 35 N HN 0.422 nan 8.380 nan 0.000 0.519 36 A N 0.204 123.030 122.820 0.009 0.000 1.930 36 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 36 A C 2.081 179.714 177.584 0.082 0.000 1.175 36 A CA 1.519 53.569 52.037 0.022 0.000 0.627 36 A CB -0.978 17.989 19.000 -0.055 0.000 0.815 36 A HN 0.484 nan 8.150 nan 0.000 0.443 37 G N -0.306 108.518 108.800 0.040 0.000 2.394 37 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.214 37 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.214 37 G C 1.049 175.970 174.900 0.033 0.000 1.176 37 G CA 1.127 46.243 45.100 0.027 0.000 0.786 37 G HN 0.478 nan 8.290 nan 0.000 0.533 38 D N -0.255 120.175 120.400 0.050 0.000 2.178 38 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 38 D C 1.821 178.164 176.300 0.072 0.000 0.980 38 D CA 0.501 54.529 54.000 0.047 0.000 0.842 38 D CB -0.209 40.625 40.800 0.057 0.000 0.948 38 D HN 0.278 nan 8.370 nan 0.000 0.472 39 F N 1.177 121.108 119.950 -0.032 0.000 2.146 39 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 39 F C 2.162 177.925 175.800 -0.062 0.000 1.096 39 F CA 1.182 59.161 58.000 -0.034 0.000 1.275 39 F CB -0.305 38.690 39.000 -0.007 0.000 1.008 39 F HN -0.050 nan 8.300 nan 0.000 0.480 40 A N 0.027 122.832 122.820 -0.025 0.000 1.933 40 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 40 A C 2.096 179.546 177.584 -0.224 0.000 1.175 40 A CA 1.800 53.760 52.037 -0.128 0.000 0.628 40 A CB -0.813 18.172 19.000 -0.025 0.000 0.814 40 A HN 0.549 nan 8.150 nan 0.000 0.444 41 E N -1.109 118.972 120.200 -0.199 0.000 2.204 41 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 41 E C 2.143 178.502 176.600 -0.402 0.000 0.989 41 E CA 1.215 57.435 56.400 -0.300 0.000 0.824 41 E CB -0.056 29.521 29.700 -0.206 0.000 0.756 41 E HN 0.675 nan 8.360 nan 0.000 0.477 42 Q N 0.569 120.201 119.800 -0.280 0.000 2.187 42 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 42 Q C 1.901 177.693 176.000 -0.347 0.000 0.957 42 Q CA 0.910 56.579 55.803 -0.223 0.000 0.857 42 Q CB 0.131 28.736 28.738 -0.223 0.000 0.929 42 Q HN 0.174 nan 8.270 nan 0.000 0.453 43 I N 1.971 122.229 120.570 -0.519 0.000 2.202 43 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 43 I C 1.907 177.849 176.117 -0.291 0.000 1.091 43 I CA 1.595 62.580 61.300 -0.524 0.000 1.368 43 I CB -1.738 35.959 38.000 -0.505 0.000 1.058 43 I HN 0.496 nan 8.210 nan 0.000 0.410 44 N N 0.413 118.941 118.700 -0.287 0.000 2.396 44 N HA -0.244 4.496 4.740 -0.000 0.000 0.180 44 N C 1.682 177.060 175.510 -0.219 0.000 1.028 44 N CA 1.155 54.035 53.050 -0.283 0.000 0.893 44 N CB -0.675 37.657 38.487 -0.258 0.000 0.967 44 N HN 0.381 nan 8.380 nan 0.000 0.440 45 H N 1.092 120.041 119.070 -0.202 0.000 2.389 45 H HA 0.142 4.698 4.556 -0.000 0.000 0.299 45 H C 2.143 177.380 175.328 -0.152 0.000 1.081 45 H CA 0.855 56.804 56.048 -0.165 0.000 1.345 45 H CB 0.019 29.688 29.762 -0.154 0.000 1.393 45 H HN 0.289 nan 8.280 nan 0.000 0.520 46 I N 0.001 120.554 120.570 -0.029 0.000 2.353 46 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 46 I C 2.792 178.890 176.117 -0.032 0.000 1.119 46 I CA 0.778 62.082 61.300 0.007 0.000 1.417 46 I CB -0.180 37.859 38.000 0.066 0.000 1.078 46 I HN 0.098 nan 8.210 nan 0.000 0.421 47 R N 1.470 121.795 120.500 -0.293 0.000 2.070 47 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 47 R C 2.055 178.194 176.300 -0.267 0.000 1.137 47 R CA 2.009 57.727 56.100 -0.636 0.000 0.945 47 R CB -0.154 29.513 30.300 -1.055 0.000 0.845 47 R HN 0.348 nan 8.270 nan 0.000 0.430 48 N N 0.014 118.608 118.700 -0.178 0.000 2.171 48 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 48 N C 1.787 177.266 175.510 -0.051 0.000 1.021 48 N CA 1.611 54.607 53.050 -0.091 0.000 0.854 48 N CB -0.231 38.225 38.487 -0.051 0.000 0.994 48 N HN 0.162 nan 8.380 nan 0.000 0.426 49 S N 0.001 115.677 115.700 -0.040 0.000 2.341 49 S HA 0.104 4.573 4.470 -0.000 0.000 0.216 49 S C 0.753 175.350 174.600 -0.006 0.000 1.034 49 S CA 0.378 58.561 58.200 -0.029 0.000 0.964 49 S CB 0.101 63.273 63.200 -0.046 0.000 0.882 49 S HN 0.111 nan 8.310 nan 0.000 0.469 50 S N 2.531 118.241 115.700 0.016 0.000 2.475 50 S HA 0.282 4.752 4.470 -0.000 0.000 0.249 50 S C -1.938 172.716 174.600 0.090 0.000 1.298 50 S CA -1.146 57.083 58.200 0.048 0.000 1.125 50 S CB 1.423 64.658 63.200 0.059 0.000 1.054 50 S HN 0.326 nan 8.310 nan 0.000 0.484 51 P HA -0.126 nan 4.420 nan 0.000 0.220 51 P C 1.305 178.682 177.300 0.129 0.000 1.148 51 P CA 0.664 63.825 63.100 0.102 0.000 0.803 51 P CB 0.367 32.099 31.700 0.053 0.000 0.782 52 R N -0.378 120.175 120.500 0.087 0.000 2.073 52 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 52 R C 2.327 178.670 176.300 0.071 0.000 1.120 52 R CA 0.711 56.850 56.100 0.065 0.000 0.967 52 R CB -0.716 29.608 30.300 0.040 0.000 0.862 52 R HN 0.067 nan 8.270 nan 0.000 0.436 53 L N 0.084 121.365 121.223 0.096 0.000 2.109 53 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 53 L C 1.894 178.849 176.870 0.142 0.000 1.086 53 L CA 1.616 56.516 54.840 0.100 0.000 0.760 53 L CB -0.667 41.462 42.059 0.118 0.000 0.910 53 L HN 0.189 nan 8.230 nan 0.000 0.437 54 Y N -0.155 120.202 120.300 0.096 0.000 2.421 54 Y HA -0.003 4.547 4.550 -0.000 0.000 0.292 54 Y C 2.147 178.076 175.900 0.050 0.000 1.136 54 Y CA 1.313 59.502 58.100 0.148 0.000 1.255 54 Y CB -0.373 38.169 38.460 0.136 0.000 0.991 54 Y HN 0.201 nan 8.280 nan 0.000 0.552 55 G N -0.285 108.554 108.800 0.065 0.000 2.430 55 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 55 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 55 G C 1.437 176.274 174.900 -0.104 0.000 1.146 55 G CA 0.718 45.808 45.100 -0.017 0.000 0.793 55 G HN 0.342 nan 8.290 nan 0.000 0.537 56 N N 0.066 118.704 118.700 -0.104 0.000 2.415 56 N HA 0.012 4.752 4.740 -0.000 0.000 0.176 56 N C 1.476 176.851 175.510 -0.226 0.000 1.042 56 N CA 0.545 53.518 53.050 -0.128 0.000 0.902 56 N CB 0.269 38.706 38.487 -0.084 0.000 0.986 56 N HN 0.209 nan 8.380 nan 0.000 0.447 57 Q N -0.420 119.163 119.800 -0.362 0.000 2.159 57 Q HA 0.223 4.563 4.340 -0.000 0.000 0.217 57 Q C 1.252 176.679 176.000 -0.955 0.000 0.818 57 Q CA -0.073 55.331 55.803 -0.666 0.000 1.008 57 Q CB 0.673 28.905 28.738 -0.843 0.000 1.148 57 Q HN 0.115 nan 8.270 nan 0.000 0.491 58 S N 1.553 116.856 115.700 -0.661 0.000 2.370 58 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 58 S C 1.351 175.739 174.600 -0.352 0.000 1.033 58 S CA 1.951 59.765 58.200 -0.643 0.000 1.011 58 S CB 0.180 63.100 63.200 -0.467 0.000 0.852 58 S HN 0.483 nan 8.310 nan 0.000 0.457 59 N N 0.663 119.205 118.700 -0.264 0.000 2.084 59 N HA -0.069 4.671 4.740 -0.000 0.000 0.190 59 N C 1.665 177.110 175.510 -0.108 0.000 1.030 59 N CA 1.514 54.481 53.050 -0.137 0.000 0.849 59 N CB -0.487 37.937 38.487 -0.106 0.000 1.012 59 N HN 0.242 nan 8.380 nan 0.000 0.423 60 V N 0.248 120.042 119.914 -0.200 0.000 2.358 60 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 60 V C 1.574 177.703 176.094 0.058 0.000 1.047 60 V CA 1.398 63.633 62.300 -0.108 0.000 1.035 60 V CB -0.771 30.941 31.823 -0.186 0.000 0.658 60 V HN 0.290 nan 8.190 nan 0.000 0.452 61 Y N 0.732 121.039 120.300 0.011 0.000 2.242 61 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 61 Y C 2.529 178.486 175.900 0.096 0.000 1.137 61 Y CA 0.644 58.783 58.100 0.064 0.000 1.181 61 Y CB -0.978 37.466 38.460 -0.027 0.000 0.989 61 Y HN 0.329 nan 8.280 nan 0.000 0.527 62 N N -0.227 118.586 118.700 0.187 0.000 2.300 62 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 62 N C 2.013 177.611 175.510 0.147 0.000 1.016 62 N CA 0.975 54.115 53.050 0.149 0.000 0.876 62 N CB -0.219 38.323 38.487 0.093 0.000 0.979 62 N HN 0.324 nan 8.380 nan 0.000 0.432 63 A N 0.773 123.670 122.820 0.129 0.000 1.877 63 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 63 A C 2.289 179.967 177.584 0.157 0.000 1.186 63 A CA 1.260 53.377 52.037 0.132 0.000 0.620 63 A CB -0.786 18.268 19.000 0.090 0.000 0.822 63 A HN 0.153 nan 8.150 nan 0.000 0.443 64 V N -0.664 119.357 119.914 0.179 0.000 3.306 64 V HA -0.099 4.021 4.120 -0.000 0.000 0.264 64 V C 2.265 178.505 176.094 0.242 0.000 1.149 64 V CA 2.119 64.544 62.300 0.208 0.000 1.143 64 V CB -0.220 31.735 31.823 0.220 0.000 0.767 64 V HN 0.652 nan 8.190 nan 0.000 0.476 65 Q N 0.226 120.156 119.800 0.216 0.000 2.172 65 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 65 Q C 1.963 178.011 176.000 0.080 0.000 0.964 65 Q CA 1.867 57.771 55.803 0.168 0.000 0.855 65 Q CB 0.017 28.852 28.738 0.163 0.000 0.918 65 Q HN 0.682 nan 8.270 nan 0.000 0.444 66 E N -1.612 118.632 120.200 0.073 0.000 2.230 66 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 66 E C 0.996 177.390 176.600 -0.342 0.000 0.987 66 E CA 0.503 56.917 56.400 0.023 0.000 0.841 66 E CB -0.295 29.542 29.700 0.229 0.000 0.783 66 E HN 0.433 nan 8.360 nan 0.000 0.481 67 W N 1.411 122.268 121.300 -0.738 0.000 2.354 67 W HA -0.175 4.485 4.660 -0.000 0.000 0.315 67 W C 1.491 177.630 176.519 -0.633 0.000 1.206 67 W CA 1.869 58.482 57.345 -1.220 0.000 1.290 67 W CB -0.417 28.650 29.460 -0.656 0.000 1.152 67 W HN 0.168 nan 8.180 nan 0.000 0.489 68 L N 0.082 121.060 121.223 -0.408 0.000 2.217 68 L HA 0.191 4.531 4.340 -0.000 0.000 0.211 68 L C 2.275 178.965 176.870 -0.299 0.000 1.107 68 L CA 1.965 56.524 54.840 -0.468 0.000 0.783 68 L CB -1.807 40.108 42.059 -0.240 0.000 0.919 68 L HN -0.109 nan 8.230 nan 0.000 0.442 69 R N 1.089 121.471 120.500 -0.196 0.000 2.083 69 R HA -0.044 4.296 4.340 -0.000 0.000 0.237 69 R C 2.188 178.422 176.300 -0.110 0.000 1.137 69 R CA 1.914 57.951 56.100 -0.105 0.000 0.951 69 R CB -0.886 29.392 30.300 -0.037 0.000 0.851 69 R HN 0.519 nan 8.270 nan 0.000 0.434 70 A N -1.722 121.019 122.820 -0.132 0.000 1.832 70 A HA 0.221 4.541 4.320 -0.000 0.000 0.214 70 A C 1.767 179.275 177.584 -0.126 0.000 1.204 70 A CA 1.614 53.618 52.037 -0.055 0.000 0.606 70 A CB -0.893 18.165 19.000 0.097 0.000 0.849 70 A HN 0.541 nan 8.150 nan 0.000 0.445 71 G N -3.731 104.913 108.800 -0.260 0.000 3.038 71 G HA2 0.462 4.422 3.960 -0.000 0.000 0.168 71 G HA3 0.462 4.422 3.960 -0.000 0.000 0.168 71 G C 0.540 175.093 174.900 -0.579 0.000 1.559 71 G CA 0.582 45.502 45.100 -0.299 0.000 0.990 71 G HN 1.693 nan 8.290 nan 0.000 0.765 72 G N 0.192 108.512 108.800 -0.801 0.000 2.828 72 G HA2 0.147 4.107 3.960 -0.000 0.000 0.226 72 G HA3 0.147 4.107 3.960 -0.000 0.000 0.226 72 G C -1.068 173.381 174.900 -0.753 0.000 1.090 72 G CA 0.203 44.421 45.100 -1.470 0.000 1.035 72 G HN 0.608 nan 8.290 nan 0.000 0.578 73 D N 1.014 121.291 120.400 -0.204 0.000 2.312 73 D HA 0.459 5.099 4.640 -0.000 0.000 0.252 73 D C 2.022 178.602 176.300 0.466 0.000 1.150 73 D CA 0.619 54.698 54.000 0.132 0.000 0.870 73 D CB 1.317 42.179 40.800 0.104 0.000 1.153 73 D HN 0.146 nan 8.370 nan 0.000 0.457 74 T N 1.563 116.312 114.554 0.325 0.000 2.881 74 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 74 T C 1.681 176.396 174.700 0.026 0.000 1.068 74 T CA 0.809 63.005 62.100 0.160 0.000 1.131 74 T CB -0.075 68.768 68.868 -0.042 0.000 0.871 74 T HN 0.380 nan 8.240 nan 0.000 0.479 75 R N 1.278 121.816 120.500 0.064 0.000 2.148 75 R HA 0.161 4.500 4.340 -0.000 0.000 0.223 75 R C 0.778 177.112 176.300 0.057 0.000 1.088 75 R CA 0.707 56.825 56.100 0.029 0.000 0.985 75 R CB -0.094 30.226 30.300 0.034 0.000 0.880 75 R HN 0.521 nan 8.270 nan 0.000 0.451 79 Q N -0.595 119.096 119.800 -0.181 0.000 2.482 79 Q HA 0.266 4.606 4.340 -0.000 0.000 0.209 79 Q C 0.128 175.759 176.000 -0.616 0.000 0.961 79 Q CA 0.918 56.461 55.803 -0.433 0.000 0.945 79 Q CB 0.078 28.450 28.738 -0.611 0.000 1.012 79 Q HN 0.279 nan 8.270 nan 0.000 0.515 80 F N -1.627 118.347 119.950 0.039 0.000 2.746 80 F HA 0.402 4.929 4.527 -0.000 0.000 0.320 80 F C 0.949 176.763 175.800 0.023 0.000 1.097 80 F CA -0.118 57.916 58.000 0.057 0.000 1.195 80 F CB 0.841 39.914 39.000 0.121 0.000 1.056 80 F HN -0.050 nan 8.300 nan 0.000 0.562 81 G N 2.264 111.129 108.800 0.109 0.000 2.470 81 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.286 81 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.286 81 G C -0.510 174.421 174.900 0.051 0.000 1.115 81 G CA -0.223 44.912 45.100 0.059 0.000 1.122 81 G HN 0.327 nan 8.290 nan 0.000 0.522 82 I N 0.140 120.716 120.570 0.010 0.000 2.582 82 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 82 I C -0.490 175.577 176.117 -0.082 0.000 1.066 82 I CA -1.067 60.208 61.300 -0.041 0.000 1.053 82 I CB 2.045 39.961 38.000 -0.140 0.000 1.241 82 I HN 0.033 nan 8.210 nan 0.000 0.421 83 D N 3.800 124.171 120.400 -0.048 0.000 2.326 83 D HA 0.635 5.275 4.640 -0.000 0.000 0.251 83 D C -0.558 175.695 176.300 -0.079 0.000 1.023 83 D CA -0.406 53.517 54.000 -0.128 0.000 0.966 83 D CB 2.486 43.192 40.800 -0.157 0.000 1.156 83 D HN 0.590 nan 8.370 nan 0.000 0.494 84 A N 1.516 124.247 122.820 -0.148 0.000 2.943 84 A HA 0.205 4.525 4.320 -0.000 0.000 0.327 84 A C -0.960 176.749 177.584 0.209 0.000 1.141 84 A CA -0.722 51.351 52.037 0.060 0.000 0.773 84 A CB 0.355 19.306 19.000 -0.081 0.000 1.143 84 A HN 0.428 nan 8.150 nan 0.000 0.463 85 W N 2.714 124.153 121.300 0.232 0.000 2.507 85 W HA 0.173 4.833 4.660 -0.000 0.000 0.334 85 W C 0.641 177.317 176.519 0.261 0.000 1.165 85 W CA 0.142 57.626 57.345 0.232 0.000 1.460 85 W CB 0.444 29.976 29.460 0.119 0.000 1.404 85 W HN 0.774 nan 8.180 nan 0.000 0.435 89 G N -0.952 107.680 108.800 -0.281 0.000 2.911 89 G HA2 0.571 4.531 3.960 -0.000 0.000 0.299 89 G HA3 0.571 4.531 3.960 -0.000 0.000 0.299 89 G C 0.245 175.070 174.900 -0.125 0.000 1.283 89 G CA -0.181 44.820 45.100 -0.165 0.000 0.805 89 G HN 0.652 nan 8.290 nan 0.000 0.548 90 A N -0.235 122.542 122.820 -0.072 0.000 1.902 90 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 90 A C 1.754 179.285 177.584 -0.087 0.000 1.181 90 A CA 2.570 54.566 52.037 -0.067 0.000 0.623 90 A CB -0.571 18.414 19.000 -0.024 0.000 0.818 90 A HN 0.643 nan 8.150 nan 0.000 0.443 91 D N -1.769 118.575 120.400 -0.093 0.000 2.340 91 D HA 0.003 4.643 4.640 -0.000 0.000 0.220 91 D C 0.142 176.376 176.300 -0.109 0.000 1.039 91 D CA 0.324 54.304 54.000 -0.032 0.000 0.866 91 D CB -0.486 40.359 40.800 0.074 0.000 0.913 91 D HN 0.331 nan 8.370 nan 0.000 0.523 92 N N -0.639 117.971 118.700 -0.151 0.000 2.776 92 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 92 N C -0.887 174.486 175.510 -0.228 0.000 1.112 92 N CA 0.535 53.458 53.050 -0.211 0.000 0.733 92 N CB -1.743 36.608 38.487 -0.228 0.000 1.097 92 N HN 0.405 nan 8.380 nan 0.000 0.558 93 Y N -0.108 120.172 120.300 -0.033 0.000 2.720 93 Y HA 0.393 4.943 4.550 -0.000 0.000 0.277 93 Y C 1.722 177.602 175.900 -0.033 0.000 1.144 93 Y CA 0.402 58.535 58.100 0.055 0.000 1.221 93 Y CB 0.432 38.869 38.460 -0.038 0.000 1.163 93 Y HN 0.268 nan 8.280 nan 0.000 0.537 94 G N 0.085 108.710 108.800 -0.292 0.000 2.179 94 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 94 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 94 G C 0.162 174.917 174.900 -0.243 0.000 0.977 94 G CA -0.116 44.673 45.100 -0.519 0.000 0.641 94 G HN 0.332 nan 8.290 nan 0.000 0.533 95 N N 1.176 119.816 118.700 -0.100 0.000 2.549 95 N HA 0.300 5.040 4.740 -0.000 0.000 0.267 95 N C 0.372 175.926 175.510 0.074 0.000 1.182 95 N CA 0.263 53.322 53.050 0.014 0.000 1.019 95 N CB 1.116 39.573 38.487 -0.050 0.000 1.380 95 N HN 0.211 nan 8.380 nan 0.000 0.505 96 V N 2.015 121.879 119.914 -0.084 0.000 2.488 96 V HA 0.049 4.169 4.120 -0.000 0.000 0.277 96 V C 0.932 176.777 176.094 -0.415 0.000 1.046 96 V CA -0.561 61.592 62.300 -0.245 0.000 0.986 96 V CB 1.105 32.727 31.823 -0.335 0.000 0.989 96 V HN 0.487 nan 8.190 nan 0.000 0.475 97 Q N 3.255 122.870 119.800 -0.309 0.000 2.300 97 Q HA 0.175 4.515 4.340 -0.000 0.000 0.280 97 Q C -1.546 174.321 176.000 -0.222 0.000 1.033 97 Q CA 0.165 55.659 55.803 -0.515 0.000 0.903 97 Q CB 0.332 28.778 28.738 -0.486 0.000 1.195 97 Q HN 0.598 nan 8.270 nan 0.000 0.386 98 F N 2.456 122.432 119.950 0.043 0.000 2.445 98 F HA 0.311 4.838 4.527 -0.000 0.000 0.348 98 F C 0.531 176.463 175.800 0.220 0.000 1.125 98 F CA -0.470 57.636 58.000 0.177 0.000 0.983 98 F CB 1.852 40.938 39.000 0.143 0.000 1.198 98 F HN 0.436 nan 8.300 nan 0.000 0.436 99 T N 1.430 116.268 114.554 0.474 0.000 2.870 99 T HA 0.916 5.266 4.350 -0.000 0.000 0.277 99 T C -0.263 174.618 174.700 0.303 0.000 1.000 99 T CA -0.512 61.825 62.100 0.394 0.000 0.982 99 T CB 1.571 70.681 68.868 0.404 0.000 1.249 99 T HN 0.761 nan 8.240 nan 0.000 0.589 100 G N 0.285 109.274 108.800 0.315 0.000 2.690 100 G HA2 0.664 4.624 3.960 -0.000 0.000 0.293 100 G HA3 0.664 4.624 3.960 -0.000 0.000 0.293 100 G C -2.089 173.053 174.900 0.403 0.000 1.399 100 G CA -0.713 44.567 45.100 0.301 0.000 0.890 100 G HN 0.854 nan 8.290 nan 0.000 0.485 101 Y N -0.629 119.769 120.300 0.164 0.000 2.609 101 Y HA 0.828 5.378 4.550 -0.000 0.000 0.336 101 Y C -1.293 174.775 175.900 0.280 0.000 1.129 101 Y CA -2.278 55.963 58.100 0.234 0.000 1.040 101 Y CB 1.065 39.628 38.460 0.173 0.000 1.310 101 Y HN 1.123 nan 8.280 nan 0.000 0.460 102 Y N -1.553 118.732 120.300 -0.026 0.000 2.818 102 Y HA 0.864 5.414 4.550 -0.000 0.000 0.322 102 Y C -1.457 174.490 175.900 0.079 0.000 1.323 102 Y CA -2.082 55.913 58.100 -0.176 0.000 1.090 102 Y CB 0.974 39.319 38.460 -0.191 0.000 1.328 102 Y HN 0.606 nan 8.280 nan 0.000 0.482 103 T N 4.390 118.884 114.554 -0.100 0.000 2.947 103 T HA 0.394 4.744 4.350 -0.000 0.000 0.337 103 T C -2.918 171.676 174.700 -0.176 0.000 1.139 103 T CA -1.326 60.724 62.100 -0.084 0.000 0.992 103 T CB 0.745 69.733 68.868 0.200 0.000 1.043 103 T HN 0.394 nan 8.240 nan 0.000 0.498 104 P HA 0.243 nan 4.420 nan 0.000 0.275 104 P C -0.639 176.644 177.300 -0.028 0.000 1.227 104 P CA -0.382 62.588 63.100 -0.216 0.000 0.781 104 P CB 1.012 32.520 31.700 -0.319 0.000 0.906 105 V N 5.402 125.346 119.914 0.050 0.000 2.333 105 V HA 0.292 4.412 4.120 -0.000 0.000 0.274 105 V C 0.637 176.715 176.094 -0.027 0.000 1.028 105 V CA -0.352 61.970 62.300 0.037 0.000 0.851 105 V CB 0.420 32.273 31.823 0.050 0.000 1.000 105 V HN 0.394 nan 8.190 nan 0.000 0.456 106 I N 4.382 124.887 120.570 -0.109 0.000 2.404 106 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 106 I C 0.126 176.139 176.117 -0.173 0.000 0.992 106 I CA -0.429 60.799 61.300 -0.120 0.000 1.149 106 I CB 1.791 39.694 38.000 -0.161 0.000 1.315 106 I HN 0.585 nan 8.210 nan 0.000 0.446 107 Q N 4.844 124.601 119.800 -0.071 0.000 2.261 107 Q HA 0.711 5.051 4.340 -0.000 0.000 0.252 107 Q C -0.955 174.997 176.000 -0.081 0.000 0.915 107 Q CA -0.305 55.450 55.803 -0.079 0.000 0.915 107 Q CB 1.519 30.300 28.738 0.072 0.000 1.204 107 Q HN 0.851 nan 8.270 nan 0.000 0.421 108 A N 3.292 125.900 122.820 -0.353 0.000 2.564 108 A HA 0.759 5.079 4.320 -0.000 0.000 0.291 108 A C -1.606 175.667 177.584 -0.518 0.000 1.102 108 A CA -0.883 50.878 52.037 -0.461 0.000 0.660 108 A CB 1.386 20.207 19.000 -0.297 0.000 1.283 108 A HN 0.666 nan 8.150 nan 0.000 0.430 109 R N -1.034 119.239 120.500 -0.377 0.000 2.912 109 R HA 0.498 4.838 4.340 -0.000 0.000 0.262 109 R C 0.062 176.432 176.300 0.117 0.000 1.057 109 R CA -0.589 55.444 56.100 -0.110 0.000 0.981 109 R CB 0.328 30.472 30.300 -0.259 0.000 1.201 109 R HN 0.914 nan 8.270 nan 0.000 0.484 110 H N -0.686 118.500 119.070 0.193 0.000 2.470 110 H HA 0.026 4.582 4.556 -0.000 0.000 0.289 110 H C 0.324 175.814 175.328 0.271 0.000 1.033 110 H CA 1.329 57.483 56.048 0.178 0.000 1.331 110 H CB 0.380 30.126 29.762 -0.027 0.000 1.414 110 H HN 0.533 nan 8.280 nan 0.000 0.545 111 T N -0.735 113.983 114.554 0.274 0.000 2.893 111 T HA 0.412 4.762 4.350 -0.000 0.000 0.291 111 T C -0.295 174.313 174.700 -0.153 0.000 1.028 111 T CA -1.392 60.769 62.100 0.102 0.000 0.995 111 T CB 2.254 71.146 68.868 0.040 0.000 1.051 111 T HN 0.309 nan 8.240 nan 0.000 0.470 112 R N 2.462 122.540 120.500 -0.703 0.000 2.449 112 R HA 0.431 4.771 4.340 -0.000 0.000 0.296 112 R C -0.356 175.816 176.300 -0.213 0.000 1.047 112 R CA -0.484 55.219 56.100 -0.661 0.000 1.018 112 R CB -0.018 29.689 30.300 -0.989 0.000 0.962 112 R HN 0.891 nan 8.270 nan 0.000 0.428 113 Q N 2.110 121.898 119.800 -0.020 0.000 2.378 113 Q HA 0.397 4.737 4.340 -0.000 0.000 0.262 113 Q C -0.153 175.910 176.000 0.105 0.000 0.978 113 Q CA -0.616 55.216 55.803 0.048 0.000 0.918 113 Q CB 1.738 30.526 28.738 0.084 0.000 1.415 113 Q HN 0.784 nan 8.270 nan 0.000 0.409 114 G N 2.956 111.759 108.800 0.006 0.000 2.602 114 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.310 114 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.310 114 G C 0.578 175.397 174.900 -0.135 0.000 1.183 114 G CA 0.634 45.704 45.100 -0.050 0.000 0.979 114 G HN 0.687 nan 8.290 nan 0.000 0.545 115 E N 0.690 120.718 120.200 -0.286 0.000 2.358 115 E HA 0.084 4.434 4.350 -0.000 0.000 0.195 115 E C 0.914 177.300 176.600 -0.357 0.000 1.010 115 E CA 0.465 56.653 56.400 -0.354 0.000 0.856 115 E CB -0.081 29.341 29.700 -0.463 0.000 0.795 115 E HN 0.379 nan 8.360 nan 0.000 0.504 116 F N 1.823 121.765 119.950 -0.013 0.000 2.509 116 F HA 0.149 4.676 4.527 -0.000 0.000 0.350 116 F C 1.363 177.101 175.800 -0.102 0.000 1.220 116 F CA 0.033 58.039 58.000 0.010 0.000 1.151 116 F CB 0.501 39.533 39.000 0.054 0.000 1.379 116 F HN -0.225 nan 8.300 nan 0.000 0.610 117 Q N 1.835 121.544 119.800 -0.152 0.000 2.103 117 Q HA 0.128 4.468 4.340 -0.000 0.000 0.219 117 Q C -1.032 174.786 176.000 -0.303 0.000 0.784 117 Q CA 0.010 55.630 55.803 -0.305 0.000 1.014 117 Q CB 0.655 29.094 28.738 -0.498 0.000 1.183 117 Q HN 0.565 nan 8.270 nan 0.000 0.469 118 Y N 1.437 121.918 120.300 0.301 0.000 2.478 118 Y HA 0.422 4.972 4.550 -0.000 0.000 0.329 118 Y C -2.177 173.841 175.900 0.197 0.000 0.967 118 Y CA -3.013 55.223 58.100 0.228 0.000 1.255 118 Y CB 0.876 39.424 38.460 0.146 0.000 1.103 118 Y HN -0.086 nan 8.280 nan 0.000 0.497 119 P HA 0.136 nan 4.420 nan 0.000 0.268 119 P C -0.425 176.852 177.300 -0.039 0.000 1.205 119 P CA 0.201 63.165 63.100 -0.227 0.000 0.771 119 P CB 0.904 32.361 31.700 -0.406 0.000 0.858 120 I N 3.506 123.993 120.570 -0.138 0.000 2.382 120 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 120 I C -0.304 175.896 176.117 0.139 0.000 1.002 120 I CA -0.777 60.634 61.300 0.185 0.000 1.135 120 I CB 0.753 38.893 38.000 0.233 0.000 1.288 120 I HN 0.290 nan 8.210 nan 0.000 0.448 121 Y N 5.361 125.948 120.300 0.479 0.000 2.354 121 Y HA 0.531 5.081 4.550 0.000 0.000 0.322 121 Y C 0.753 176.916 175.900 0.440 0.000 1.253 121 Y CA -0.626 57.753 58.100 0.465 0.000 1.272 121 Y CB 0.957 39.779 38.460 0.604 0.000 1.255 121 Y HN 0.527 nan 8.280 nan 0.000 0.500 125 P HA 0.156 nan 4.420 nan 0.000 0.275 125 P C 0.664 177.838 177.300 -0.209 0.000 1.270 125 P CA -0.130 62.839 63.100 -0.217 0.000 0.791 125 P CB 0.990 32.612 31.700 -0.131 0.000 1.089 126 K N 0.369 120.690 120.400 -0.131 0.000 2.020 126 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 126 K C 2.170 178.707 176.600 -0.104 0.000 1.050 126 K CA 2.138 58.362 56.287 -0.105 0.000 0.929 126 K CB -0.624 31.834 32.500 -0.069 0.000 0.714 126 K HN 0.522 nan 8.250 nan 0.000 0.443 127 R N -0.612 119.830 120.500 -0.096 0.000 2.276 127 R HA 0.076 4.416 4.340 -0.000 0.000 0.203 127 R C 1.922 178.158 176.300 -0.105 0.000 1.017 127 R CA 1.308 57.359 56.100 -0.082 0.000 1.010 127 R CB -0.300 29.966 30.300 -0.058 0.000 0.900 127 R HN 0.193 nan 8.270 nan 0.000 0.469 128 G N 0.962 109.659 108.800 -0.171 0.000 2.623 128 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.214 128 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.214 128 G C 1.332 176.102 174.900 -0.217 0.000 1.138 128 G CA -0.331 44.632 45.100 -0.229 0.000 0.794 128 G HN 0.225 nan 8.290 nan 0.000 0.535 129 R N -0.309 120.081 120.500 -0.183 0.000 2.313 129 R HA 0.288 4.628 4.340 -0.000 0.000 0.199 129 R C 1.830 178.154 176.300 0.040 0.000 0.958 129 R CA -0.115 55.948 56.100 -0.062 0.000 1.047 129 R CB -0.048 30.205 30.300 -0.078 0.000 0.955 129 R HN 0.331 nan 8.270 nan 0.000 0.481 130 L N -0.069 121.152 121.223 -0.004 0.000 2.270 130 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 130 L C 0.663 177.602 176.870 0.114 0.000 1.104 130 L CA 0.337 55.187 54.840 0.018 0.000 0.804 130 L CB -0.081 41.968 42.059 -0.017 0.000 0.937 130 L HN -0.042 nan 8.230 nan 0.000 0.450 131 S N 0.680 116.413 115.700 0.056 0.000 2.552 131 S HA 0.094 4.564 4.470 -0.000 0.000 0.289 131 S C 0.574 175.164 174.600 -0.015 0.000 1.304 131 S CA -0.410 57.798 58.200 0.013 0.000 1.063 131 S CB 0.693 63.841 63.200 -0.088 0.000 0.848 131 S HN 0.388 nan 8.310 nan 0.000 0.499 132 S N 2.909 118.499 115.700 -0.182 0.000 2.645 132 S HA 0.337 4.807 4.470 -0.000 0.000 0.266 132 S C 1.173 175.543 174.600 -0.383 0.000 1.258 132 S CA -0.883 57.044 58.200 -0.457 0.000 0.990 132 S CB 0.743 63.476 63.200 -0.778 0.000 0.967 132 S HN 0.774 nan 8.310 nan 0.000 0.556 133 R N 0.408 120.684 120.500 -0.374 0.000 2.083 133 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 133 R C 2.304 178.207 176.300 -0.662 0.000 1.137 133 R CA 1.660 57.469 56.100 -0.485 0.000 0.951 133 R CB -1.167 28.961 30.300 -0.287 0.000 0.851 133 R HN 0.842 nan 8.270 nan 0.000 0.434 134 A N 0.833 123.406 122.820 -0.413 0.000 1.933 134 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 134 A C 1.859 179.369 177.584 -0.125 0.000 1.175 134 A CA 1.713 53.616 52.037 -0.224 0.000 0.628 134 A CB -0.357 18.572 19.000 -0.118 0.000 0.814 134 A HN 0.568 nan 8.150 nan 0.000 0.444 135 E N -0.451 119.643 120.200 -0.176 0.000 2.112 135 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 135 E C 1.783 178.309 176.600 -0.123 0.000 0.979 135 E CA 0.893 57.224 56.400 -0.114 0.000 0.814 135 E CB -0.204 29.424 29.700 -0.120 0.000 0.762 135 E HN 0.694 nan 8.360 nan 0.000 0.460 136 I N 0.473 120.886 120.570 -0.262 0.000 2.394 136 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 136 I C 1.884 177.989 176.117 -0.020 0.000 1.136 136 I CA 0.751 61.849 61.300 -0.337 0.000 1.425 136 I CB -0.146 37.358 38.000 -0.828 0.000 1.079 136 I HN 0.117 nan 8.210 nan 0.000 0.425 137 Y N 0.931 121.189 120.300 -0.070 0.000 2.242 137 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 137 Y C 2.632 178.581 175.900 0.083 0.000 1.137 137 Y CA 0.675 58.819 58.100 0.074 0.000 1.181 137 Y CB -0.982 37.534 38.460 0.094 0.000 0.989 137 Y HN 0.125 nan 8.280 nan 0.000 0.527 138 A N -0.996 121.945 122.820 0.202 0.000 2.169 138 A HA 0.370 4.690 4.320 -0.000 0.000 0.212 138 A C 1.726 179.375 177.584 0.108 0.000 1.153 138 A CA 1.044 53.160 52.037 0.131 0.000 0.756 138 A CB -0.697 18.353 19.000 0.084 0.000 0.813 138 A HN 0.548 nan 8.150 nan 0.000 0.471 139 G N -2.095 106.766 108.800 0.101 0.000 2.237 139 G HA2 0.159 4.119 3.960 -0.000 0.000 0.153 139 G HA3 0.159 4.119 3.960 -0.000 0.000 0.153 139 G C 0.743 175.670 174.900 0.044 0.000 1.039 139 G CA 0.445 45.605 45.100 0.100 0.000 0.719 139 G HN 1.149 nan 8.290 nan 0.000 0.491 140 A N -0.773 122.033 122.820 -0.025 0.000 2.014 140 A HA 0.550 4.870 4.320 -0.000 0.000 0.218 140 A C 1.322 178.877 177.584 -0.049 0.000 1.163 140 A CA 0.969 52.976 52.037 -0.050 0.000 0.652 140 A CB 0.054 18.994 19.000 -0.099 0.000 0.808 140 A HN 0.712 nan 8.150 nan 0.000 0.449 141 L N -0.277 120.900 121.223 -0.075 0.000 2.343 141 L HA 0.345 4.685 4.340 -0.000 0.000 0.275 141 L C 0.698 177.686 176.870 0.197 0.000 1.056 141 L CA -0.588 54.245 54.840 -0.011 0.000 0.804 141 L CB 1.658 43.599 42.059 -0.196 0.000 1.203 141 L HN 0.170 nan 8.230 nan 0.000 0.440 142 S N 0.177 116.067 115.700 0.317 0.000 2.579 142 S HA 0.000 4.470 4.470 -0.000 0.000 0.275 142 S C 0.599 175.393 174.600 0.324 0.000 1.345 142 S CA -0.470 57.908 58.200 0.297 0.000 1.031 142 S CB 0.646 64.006 63.200 0.266 0.000 0.892 142 S HN 0.633 nan 8.310 nan 0.000 0.529 143 D N 1.788 122.309 120.400 0.201 0.000 2.350 143 D HA -0.066 4.574 4.640 -0.000 0.000 0.216 143 D C 1.648 177.990 176.300 0.070 0.000 0.968 143 D CA 0.941 55.044 54.000 0.171 0.000 0.894 143 D CB 0.033 40.921 40.800 0.147 0.000 0.909 143 D HN 0.749 nan 8.370 nan 0.000 0.520 144 K N -0.498 119.868 120.400 -0.058 0.000 2.486 144 K HA -0.069 4.251 4.320 -0.000 0.000 0.194 144 K C 0.498 176.902 176.600 -0.326 0.000 1.033 144 K CA 0.653 56.805 56.287 -0.226 0.000 1.004 144 K CB -0.087 32.202 32.500 -0.351 0.000 0.798 144 K HN 0.161 nan 8.250 nan 0.000 0.495 145 Y N 1.357 121.724 120.300 0.111 0.000 2.458 145 Y HA 0.347 4.897 4.550 -0.000 0.000 0.256 145 Y C 0.459 176.443 175.900 0.139 0.000 1.159 145 Y CA -0.858 57.327 58.100 0.141 0.000 1.261 145 Y CB 0.232 38.806 38.460 0.190 0.000 1.119 145 Y HN -0.069 nan 8.280 nan 0.000 0.524 146 I N 0.692 121.306 120.570 0.073 0.000 2.428 146 I HA 0.045 4.215 4.170 -0.000 0.000 0.289 146 I C 0.691 176.761 176.117 -0.079 0.000 1.019 146 I CA 0.109 61.284 61.300 -0.209 0.000 1.351 146 I CB 1.599 39.356 38.000 -0.405 0.000 1.412 146 I HN 0.135 nan 8.210 nan 0.000 0.513 147 L N 5.223 126.421 121.223 -0.042 0.000 2.388 147 L HA 0.450 4.790 4.340 -0.000 0.000 0.209 147 L C 0.683 177.676 176.870 0.205 0.000 1.061 147 L CA 0.277 55.185 54.840 0.114 0.000 0.834 147 L CB 0.102 42.242 42.059 0.135 0.000 1.029 147 L HN 0.764 nan 8.230 nan 0.000 0.473 148 A N -1.680 121.174 122.820 0.056 0.000 2.586 148 A HA 0.642 4.962 4.320 -0.000 0.000 0.290 148 A C -2.172 175.302 177.584 -0.182 0.000 1.086 148 A CA -0.392 51.680 52.037 0.057 0.000 0.665 148 A CB 0.690 19.785 19.000 0.158 0.000 1.279 148 A HN 0.007 nan 8.150 nan 0.000 0.423 149 Y N 1.294 121.638 120.300 0.074 0.000 2.328 149 Y HA 0.526 5.076 4.550 -0.000 0.000 0.333 149 Y C 0.998 177.000 175.900 0.170 0.000 0.958 149 Y CA -0.028 58.139 58.100 0.112 0.000 1.167 149 Y CB 2.040 40.566 38.460 0.110 0.000 1.151 149 Y HN 0.821 nan 8.280 nan 0.000 0.470 150 S N 0.605 116.519 115.700 0.357 0.000 2.681 150 S HA 0.205 4.675 4.470 -0.000 0.000 0.270 150 S C 0.625 175.576 174.600 0.585 0.000 1.209 150 S CA -0.629 57.811 58.200 0.399 0.000 0.988 150 S CB 0.901 64.235 63.200 0.223 0.000 1.006 150 S HN 0.726 nan 8.310 nan 0.000 0.558 151 N N -0.375 118.607 118.700 0.471 0.000 2.280 151 N HA 0.178 4.918 4.740 -0.000 0.000 0.192 151 N C -0.317 175.346 175.510 0.255 0.000 1.109 151 N CA -0.207 52.983 53.050 0.233 0.000 0.855 151 N CB 0.255 38.679 38.487 -0.105 0.000 0.974 151 N HN 0.456 nan 8.380 nan 0.000 0.482 152 S N -0.090 115.724 115.700 0.189 0.000 2.572 152 S HA 0.468 4.938 4.470 -0.000 0.000 0.274 152 S C -0.985 173.424 174.600 -0.317 0.000 1.150 152 S CA -0.858 57.277 58.200 -0.109 0.000 0.944 152 S CB 0.586 63.774 63.200 -0.019 0.000 1.071 152 S HN 0.173 nan 8.310 nan 0.000 0.479 156 N N 0.577 119.330 118.700 0.088 0.000 2.188 156 N HA -0.032 4.708 4.740 -0.000 0.000 0.184 156 N C 1.505 177.102 175.510 0.144 0.000 1.018 156 N CA 0.681 53.795 53.050 0.107 0.000 0.858 156 N CB -0.250 38.345 38.487 0.181 0.000 0.989 156 N HN 0.179 nan 8.380 nan 0.000 0.426 157 F N 1.342 121.334 119.950 0.070 0.000 2.163 157 F HA 0.128 4.655 4.527 -0.000 0.000 0.297 157 F C 1.128 176.970 175.800 0.070 0.000 1.094 157 F CA 0.447 58.499 58.000 0.086 0.000 1.290 157 F CB 0.013 39.077 39.000 0.105 0.000 1.017 157 F HN -0.154 nan 8.300 nan 0.000 0.483 161 V N 2.268 122.064 119.914 -0.196 0.000 2.453 161 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 161 V C 2.384 178.429 176.094 -0.082 0.000 1.048 161 V CA 1.464 63.659 62.300 -0.174 0.000 1.049 161 V CB -0.239 31.526 31.823 -0.098 0.000 0.672 161 V HN 0.211 nan 8.190 nan 0.000 0.457 162 Q N 0.061 119.854 119.800 -0.011 0.000 2.224 162 Q HA 0.000 4.340 4.340 -0.000 0.000 0.203 162 Q C 2.085 178.137 176.000 0.087 0.000 0.970 162 Q CA 1.327 57.163 55.803 0.055 0.000 0.865 162 Q CB -0.406 28.322 28.738 -0.017 0.000 0.922 162 Q HN 0.779 nan 8.270 nan 0.000 0.445 163 G N 0.268 109.141 108.800 0.122 0.000 2.254 163 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.225 163 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.225 163 G C 0.337 175.466 174.900 0.383 0.000 1.003 163 G CA 0.562 45.814 45.100 0.253 0.000 0.622 163 G HN 0.711 nan 8.290 nan 0.000 0.507 164 S N -1.757 114.076 115.700 0.221 0.000 2.655 164 S HA 0.908 5.378 4.470 -0.000 0.000 0.266 164 S C -0.357 174.144 174.600 -0.166 0.000 1.149 164 S CA 0.351 58.563 58.200 0.021 0.000 0.818 164 S CB 1.614 64.799 63.200 -0.025 0.000 1.130 164 S HN 2.262 nan 8.310 nan 0.000 0.476 165 G N -0.449 108.149 108.800 -0.338 0.000 2.442 165 G HA2 0.481 4.441 3.960 -0.000 0.000 0.296 165 G HA3 0.481 4.441 3.960 -0.000 0.000 0.296 165 G C -2.326 172.404 174.900 -0.284 0.000 1.564 165 G CA -0.772 44.170 45.100 -0.263 0.000 0.828 165 G HN 0.606 nan 8.290 nan 0.000 0.571 166 Y N 0.485 120.758 120.300 -0.045 0.000 2.319 166 Y HA 0.535 5.085 4.550 0.000 0.000 0.328 166 Y C 0.784 176.503 175.900 -0.301 0.000 1.133 166 Y CA -0.535 57.537 58.100 -0.047 0.000 1.265 166 Y CB 1.284 39.779 38.460 0.059 0.000 1.218 166 Y HN 0.219 nan 8.280 nan 0.000 0.508 167 I N 3.356 123.762 120.570 -0.272 0.000 2.354 167 I HA 0.102 4.272 4.170 -0.000 0.000 0.286 167 I C -0.543 175.270 176.117 -0.508 0.000 1.007 167 I CA -0.822 60.100 61.300 -0.629 0.000 1.167 167 I CB 1.063 38.317 38.000 -1.243 0.000 1.320 167 I HN 0.603 nan 8.210 nan 0.000 0.458 168 D N 5.064 125.213 120.400 -0.418 0.000 2.359 168 D HA 0.278 4.918 4.640 -0.000 0.000 0.230 168 D C 0.433 176.507 176.300 -0.378 0.000 1.118 168 D CA -0.187 53.650 54.000 -0.272 0.000 0.844 168 D CB 0.643 41.365 40.800 -0.131 0.000 1.059 168 D HN 0.264 nan 8.370 nan 0.000 0.493 169 F N 2.384 122.258 119.950 -0.126 0.000 2.811 169 F HA 0.224 4.751 4.527 -0.000 0.000 0.301 169 F C 2.202 177.922 175.800 -0.133 0.000 1.151 169 F CA 0.336 58.228 58.000 -0.179 0.000 1.412 169 F CB -0.070 38.826 39.000 -0.173 0.000 1.113 169 F HN 0.662 nan 8.300 nan 0.000 0.579 170 G N 1.403 110.228 108.800 0.041 0.000 2.321 170 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.287 170 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.287 170 G C 0.437 175.366 174.900 0.048 0.000 1.018 170 G CA 0.908 46.027 45.100 0.033 0.000 0.855 170 G HN 0.523 nan 8.290 nan 0.000 0.507 171 D N -2.505 117.934 120.400 0.066 0.000 2.500 171 D HA 0.398 5.038 4.640 -0.000 0.000 0.217 171 D C 1.648 177.965 176.300 0.029 0.000 1.159 171 D CA 0.649 54.678 54.000 0.049 0.000 0.828 171 D CB -0.244 40.591 40.800 0.059 0.000 1.039 171 D HN 1.379 nan 8.370 nan 0.000 0.512 172 G N 0.705 109.518 108.800 0.021 0.000 2.339 172 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.209 172 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.209 172 G C 0.447 175.333 174.900 -0.022 0.000 1.015 172 G CA 0.112 45.209 45.100 -0.005 0.000 0.635 172 G HN 0.819 nan 8.290 nan 0.000 0.499 173 S N 1.756 117.460 115.700 0.006 0.000 2.573 173 S HA 0.564 5.034 4.470 -0.000 0.000 0.277 173 S C -1.699 172.876 174.600 -0.042 0.000 1.346 173 S CA -0.375 57.823 58.200 -0.005 0.000 1.034 173 S CB 1.088 64.319 63.200 0.051 0.000 0.879 173 S HN 0.310 nan 8.310 nan 0.000 0.528 174 P HA 0.214 nan 4.420 nan 0.000 0.270 174 P C -0.861 176.396 177.300 -0.072 0.000 1.223 174 P CA -0.541 62.328 63.100 -0.385 0.000 0.785 174 P CB 0.200 31.404 31.700 -0.828 0.000 0.923 175 L N 2.718 123.930 121.223 -0.017 0.000 2.418 175 L HA 0.112 4.452 4.340 -0.000 0.000 0.274 175 L C 0.883 178.060 176.870 0.511 0.000 1.135 175 L CA 0.584 55.547 54.840 0.206 0.000 0.870 175 L CB -0.871 41.230 42.059 0.069 0.000 1.154 175 L HN 0.335 nan 8.230 nan 0.000 0.462 176 N N 3.029 121.986 118.700 0.428 0.000 2.422 176 N HA 0.048 4.788 4.740 -0.000 0.000 0.264 176 N C -0.955 174.869 175.510 0.524 0.000 1.063 176 N CA -0.396 52.971 53.050 0.529 0.000 0.959 176 N CB 0.484 39.332 38.487 0.601 0.000 1.087 176 N HN 0.305 nan 8.380 nan 0.000 0.483 177 F N 5.477 125.641 119.950 0.357 0.000 2.438 177 F HA 0.312 4.839 4.527 -0.000 0.000 0.360 177 F C -0.683 175.273 175.800 0.261 0.000 1.118 177 F CA -0.844 57.184 58.000 0.047 0.000 1.164 177 F CB -0.106 38.791 39.000 -0.172 0.000 1.131 177 F HN 0.283 nan 8.300 nan 0.000 0.527 178 F N 5.354 124.902 119.950 -0.669 0.000 2.462 178 F HA 0.199 4.726 4.527 -0.000 0.000 0.354 178 F C 0.802 176.127 175.800 -0.791 0.000 1.192 178 F CA -0.936 56.729 58.000 -0.559 0.000 1.173 178 F CB -0.544 38.133 39.000 -0.540 0.000 1.402 178 F HN 0.439 nan 8.300 nan 0.000 0.595 179 S N 2.482 117.832 115.700 -0.583 0.000 2.600 179 S HA 0.175 4.645 4.470 -0.000 0.000 0.265 179 S C -0.467 174.169 174.600 0.061 0.000 1.325 179 S CA -0.618 57.349 58.200 -0.389 0.000 1.002 179 S CB 0.520 63.665 63.200 -0.091 0.000 0.921 179 S HN 0.451 nan 8.310 nan 0.000 0.554 180 Y N 1.581 121.883 120.300 0.003 0.000 2.697 180 Y HA 0.392 4.942 4.550 -0.000 0.000 0.349 180 Y C 0.947 176.819 175.900 -0.046 0.000 1.120 180 Y CA 0.087 58.173 58.100 -0.024 0.000 1.468 180 Y CB -0.119 38.320 38.460 -0.035 0.000 1.182 180 Y HN 0.855 nan 8.280 nan 0.000 0.525 181 A N 3.847 126.509 122.820 -0.263 0.000 2.014 181 A HA 0.587 4.907 4.320 -0.000 0.000 0.210 181 A C 1.023 178.487 177.584 -0.199 0.000 1.188 181 A CA 0.901 52.851 52.037 -0.144 0.000 0.731 181 A CB -0.253 18.685 19.000 -0.103 0.000 0.858 181 A HN 0.967 nan 8.150 nan 0.000 0.464 182 G N -1.388 107.117 108.800 -0.492 0.000 2.340 182 G HA2 0.470 4.430 3.960 -0.000 0.000 0.299 182 G HA3 0.470 4.430 3.960 -0.000 0.000 0.299 182 G C -1.433 173.223 174.900 -0.406 0.000 1.291 182 G CA -0.098 44.819 45.100 -0.306 0.000 0.841 182 G HN 0.321 nan 8.290 nan 0.000 0.500 183 K N -0.710 119.646 120.400 -0.073 0.000 2.499 183 K HA 0.475 4.795 4.320 -0.000 0.000 0.277 183 K C -0.540 176.147 176.600 0.144 0.000 1.025 183 K CA -0.810 55.421 56.287 -0.093 0.000 0.900 183 K CB 1.739 34.204 32.500 -0.060 0.000 1.494 183 K HN 0.787 nan 8.250 nan 0.000 0.442 184 N N -0.772 117.987 118.700 0.098 0.000 2.405 184 N HA 0.152 4.892 4.740 -0.000 0.000 0.269 184 N C 0.380 175.959 175.510 0.115 0.000 1.249 184 N CA -0.331 52.846 53.050 0.213 0.000 0.974 184 N CB 0.311 38.926 38.487 0.213 0.000 1.204 184 N HN 0.596 nan 8.380 nan 0.000 0.565 185 G N -1.227 107.617 108.800 0.073 0.000 3.530 185 G HA2 0.102 4.062 3.960 -0.000 0.000 0.269 185 G HA3 0.102 4.062 3.960 -0.000 0.000 0.269 185 G C -0.379 174.356 174.900 -0.276 0.000 1.314 185 G CA -0.205 44.844 45.100 -0.086 0.000 1.441 185 G HN 0.568 nan 8.290 nan 0.000 0.595 186 H N -0.279 118.798 119.070 0.012 0.000 2.679 186 H HA 0.492 5.048 4.556 -0.000 0.000 0.360 186 H C -0.208 175.134 175.328 0.023 0.000 1.105 186 H CA -0.690 55.362 56.048 0.007 0.000 1.196 186 H CB 2.196 31.955 29.762 -0.005 0.000 1.636 186 H HN 0.227 nan 8.280 nan 0.000 0.531 187 A N 2.631 125.529 122.820 0.129 0.000 2.425 187 A HA 0.081 4.401 4.320 -0.000 0.000 0.249 187 A C -0.568 177.093 177.584 0.128 0.000 1.084 187 A CA -0.188 51.913 52.037 0.107 0.000 0.781 187 A CB -0.112 18.928 19.000 0.068 0.000 1.019 187 A HN 0.645 nan 8.150 nan 0.000 0.490 188 Y N 2.251 122.562 120.300 0.018 0.000 2.442 188 Y HA 0.349 4.898 4.550 -0.000 0.000 0.330 188 Y C 0.641 176.552 175.900 0.018 0.000 1.129 188 Y CA 0.605 58.710 58.100 0.009 0.000 1.365 188 Y CB 0.355 38.808 38.460 -0.012 0.000 1.233 188 Y HN 0.661 nan 8.280 nan 0.000 0.529 189 R N 3.854 123.966 120.500 -0.646 0.000 2.589 189 R HA 0.325 4.665 4.340 -0.000 0.000 0.293 189 R C -0.618 175.227 176.300 -0.758 0.000 0.963 189 R CA -0.954 54.843 56.100 -0.505 0.000 0.905 189 R CB 1.845 31.999 30.300 -0.244 0.000 1.144 189 R HN 0.707 nan 8.270 nan 0.000 0.459 190 S N 2.364 117.821 115.700 -0.405 0.000 2.549 190 S HA 0.109 4.579 4.470 -0.000 0.000 0.279 190 S C 1.536 176.043 174.600 -0.155 0.000 1.321 190 S CA -0.625 57.441 58.200 -0.223 0.000 1.054 190 S CB 0.440 63.605 63.200 -0.058 0.000 0.899 190 S HN 0.464 nan 8.310 nan 0.000 0.497 191 I N 4.819 125.341 120.570 -0.080 0.000 2.480 191 I HA 0.048 4.218 4.170 -0.000 0.000 0.251 191 I C 2.486 178.504 176.117 -0.164 0.000 1.124 191 I CA 1.187 62.410 61.300 -0.128 0.000 1.444 191 I CB -1.795 36.145 38.000 -0.100 0.000 1.098 191 I HN 0.838 nan 8.210 nan 0.000 0.428 192 G N 1.048 109.792 108.800 -0.094 0.000 2.448 192 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 192 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 192 G C 1.761 176.608 174.900 -0.090 0.000 1.127 192 G CA 0.716 45.761 45.100 -0.092 0.000 0.766 192 G HN 0.383 nan 8.290 nan 0.000 0.552 193 K N 0.394 120.745 120.400 -0.081 0.000 2.026 193 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 193 K C 2.379 178.926 176.600 -0.088 0.000 1.048 193 K CA 1.604 57.849 56.287 -0.070 0.000 0.929 193 K CB -0.276 32.182 32.500 -0.070 0.000 0.713 193 K HN 0.185 nan 8.250 nan 0.000 0.439 194 V N 1.803 121.641 119.914 -0.127 0.000 2.626 194 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 194 V C 2.225 178.226 176.094 -0.155 0.000 1.067 194 V CA 1.278 63.495 62.300 -0.138 0.000 1.081 194 V CB -0.392 31.325 31.823 -0.177 0.000 0.686 194 V HN 0.303 nan 8.190 nan 0.000 0.468 195 L N -0.805 120.298 121.223 -0.200 0.000 2.376 195 L HA 0.006 4.346 4.340 -0.000 0.000 0.219 195 L C 2.141 178.961 176.870 -0.082 0.000 1.133 195 L CA 1.137 55.857 54.840 -0.200 0.000 0.816 195 L CB -0.291 41.602 42.059 -0.278 0.000 0.933 195 L HN 0.294 nan 8.230 nan 0.000 0.449 196 I N -0.889 119.643 120.570 -0.063 0.000 2.703 196 I HA -0.135 4.035 4.170 -0.000 0.000 0.259 196 I C 1.752 177.859 176.117 -0.016 0.000 1.151 196 I CA 0.520 61.804 61.300 -0.025 0.000 1.470 196 I CB -0.114 37.874 38.000 -0.020 0.000 1.112 196 I HN 0.136 nan 8.210 nan 0.000 0.437 197 D N 1.536 121.919 120.400 -0.028 0.000 2.108 197 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 197 D C 2.121 178.420 176.300 -0.002 0.000 0.995 197 D CA 1.380 55.370 54.000 -0.017 0.000 0.834 197 D CB -0.076 40.708 40.800 -0.027 0.000 0.967 197 D HN 0.233 nan 8.370 nan 0.000 0.446 198 R N 0.195 120.696 120.500 0.003 0.000 2.297 198 R HA 0.218 4.558 4.340 -0.000 0.000 0.197 198 R C 0.628 176.952 176.300 0.040 0.000 0.943 198 R CA 0.672 56.787 56.100 0.026 0.000 1.038 198 R CB -0.750 29.574 30.300 0.040 0.000 0.957 198 R HN 0.131 nan 8.270 nan 0.000 0.484 199 G N 2.172 110.991 108.800 0.031 0.000 2.686 199 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.211 199 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.211 199 G C -0.042 174.909 174.900 0.085 0.000 0.829 199 G CA 0.494 45.621 45.100 0.047 0.000 0.993 199 G HN 0.437 nan 8.290 nan 0.000 0.330 200 E N 0.687 120.949 120.200 0.103 0.000 2.502 200 E HA 0.297 4.647 4.350 -0.000 0.000 0.206 200 E C 1.416 178.142 176.600 0.211 0.000 0.821 200 E CA 0.819 57.338 56.400 0.198 0.000 1.354 200 E CB 0.604 30.500 29.700 0.328 0.000 1.336 200 E HN 0.609 nan 8.360 nan 0.000 0.675 210 A N 0.652 123.447 122.820 -0.043 0.000 2.014 210 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 210 A C 1.717 179.401 177.584 0.165 0.000 1.163 210 A CA 1.220 53.327 52.037 0.117 0.000 0.652 210 A CB -0.423 18.651 19.000 0.123 0.000 0.808 210 A HN 0.414 nan 8.150 nan 0.000 0.449 211 I N -1.118 119.503 120.570 0.086 0.000 2.406 211 I HA -0.147 4.023 4.170 -0.000 0.000 0.249 211 I C 2.604 178.814 176.117 0.155 0.000 1.122 211 I CA 1.209 62.555 61.300 0.077 0.000 1.431 211 I CB -0.263 37.739 38.000 0.003 0.000 1.087 211 I HN 0.359 nan 8.210 nan 0.000 0.424 212 R N 0.407 120.989 120.500 0.137 0.000 2.092 212 R HA -0.247 4.093 4.340 -0.000 0.000 0.231 212 R C 2.475 178.892 176.300 0.194 0.000 1.119 212 R CA 1.696 57.885 56.100 0.148 0.000 0.970 212 R CB -0.303 30.067 30.300 0.118 0.000 0.864 212 R HN 0.352 nan 8.270 nan 0.000 0.440 213 H N -0.937 118.208 119.070 0.125 0.000 2.389 213 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 213 H C 1.606 177.037 175.328 0.171 0.000 1.081 213 H CA 2.043 58.165 56.048 0.124 0.000 1.345 213 H CB -0.465 29.367 29.762 0.116 0.000 1.393 213 H HN 0.395 nan 8.280 nan 0.000 0.520 214 W N 1.073 122.348 121.300 -0.042 0.000 2.358 214 W HA -0.084 4.576 4.660 -0.000 0.000 0.303 214 W C 2.575 179.049 176.519 -0.075 0.000 1.208 214 W CA 2.187 59.475 57.345 -0.095 0.000 1.274 214 W CB -0.637 28.753 29.460 -0.117 0.000 1.138 214 W HN 0.263 nan 8.180 nan 0.000 0.515 215 G N -0.062 108.932 108.800 0.324 0.000 2.432 215 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 215 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 215 G C 1.225 176.122 174.900 -0.005 0.000 1.135 215 G CA 1.167 46.382 45.100 0.193 0.000 0.767 215 G HN 0.438 nan 8.290 nan 0.000 0.550 216 E N -0.252 119.929 120.200 -0.031 0.000 2.216 216 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 216 E C 2.553 179.061 176.600 -0.153 0.000 0.988 216 E CA 1.047 57.407 56.400 -0.067 0.000 0.834 216 E CB 0.021 29.710 29.700 -0.018 0.000 0.772 216 E HN 0.325 nan 8.360 nan 0.000 0.479 217 T N -0.113 114.291 114.554 -0.251 0.000 2.942 217 T HA -0.022 4.328 4.350 -0.000 0.000 0.265 217 T C 0.339 174.802 174.700 -0.395 0.000 1.062 217 T CA 0.838 62.745 62.100 -0.322 0.000 1.139 217 T CB -0.033 68.600 68.868 -0.391 0.000 0.883 217 T HN 0.126 nan 8.240 nan 0.000 0.468 218 H N 0.996 119.730 119.070 -0.560 0.000 2.559 218 H HA 0.574 5.130 4.556 -0.000 0.000 0.343 218 H C 0.566 175.715 175.328 -0.298 0.000 1.209 218 H CA -0.983 54.747 56.048 -0.530 0.000 1.287 218 H CB 0.610 29.794 29.762 -0.963 0.000 1.650 218 H HN 0.132 nan 8.280 nan 0.000 0.567 219 S N -0.103 115.540 115.700 -0.094 0.000 2.624 219 S HA 0.010 4.480 4.470 -0.000 0.000 0.263 219 S C 1.386 175.983 174.600 -0.005 0.000 1.287 219 S CA -0.489 57.682 58.200 -0.049 0.000 0.990 219 S CB 1.173 64.349 63.200 -0.039 0.000 0.950 219 S HN 0.785 nan 8.310 nan 0.000 0.561 220 E N 1.353 121.559 120.200 0.009 0.000 2.085 220 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 220 E C 2.039 178.666 176.600 0.046 0.000 0.994 220 E CA 1.979 58.397 56.400 0.029 0.000 0.801 220 E CB -0.961 28.770 29.700 0.052 0.000 0.743 220 E HN 0.795 nan 8.360 nan 0.000 0.453 221 A N 0.463 123.311 122.820 0.047 0.000 1.933 221 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 221 A C 2.020 179.654 177.584 0.083 0.000 1.175 221 A CA 1.691 53.764 52.037 0.060 0.000 0.628 221 A CB -0.502 18.527 19.000 0.049 0.000 0.814 221 A HN 0.383 nan 8.150 nan 0.000 0.444 222 E N -0.498 119.757 120.200 0.091 0.000 2.158 222 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 222 E C 1.893 178.649 176.600 0.260 0.000 0.982 222 E CA 0.934 57.429 56.400 0.158 0.000 0.823 222 E CB -0.103 29.674 29.700 0.129 0.000 0.766 222 E HN 0.427 nan 8.360 nan 0.000 0.468 223 V N 1.269 121.301 119.914 0.197 0.000 2.323 223 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 223 V C 2.430 178.584 176.094 0.100 0.000 1.041 223 V CA 1.693 64.135 62.300 0.237 0.000 1.025 223 V CB -0.447 31.450 31.823 0.124 0.000 0.656 223 V HN 0.172 nan 8.190 nan 0.000 0.451 224 R N 0.232 120.775 120.500 0.072 0.000 2.083 224 R HA -0.229 4.111 4.340 -0.000 0.000 0.237 224 R C 2.444 178.818 176.300 0.124 0.000 1.137 224 R CA 1.984 58.134 56.100 0.083 0.000 0.951 224 R CB -0.384 29.956 30.300 0.067 0.000 0.851 224 R HN 0.537 nan 8.270 nan 0.000 0.434 225 E N 0.777 121.039 120.200 0.103 0.000 2.085 225 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 225 E C 1.937 178.553 176.600 0.026 0.000 0.994 225 E CA 1.383 57.831 56.400 0.079 0.000 0.801 225 E CB -0.169 29.582 29.700 0.085 0.000 0.743 225 E HN 0.348 nan 8.360 nan 0.000 0.453 226 L N 0.780 121.997 121.223 -0.009 0.000 2.056 226 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 226 L C 2.437 179.182 176.870 -0.208 0.000 1.078 226 L CA 1.324 56.068 54.840 -0.159 0.000 0.749 226 L CB -0.436 41.413 42.059 -0.350 0.000 0.901 226 L HN 0.135 nan 8.230 nan 0.000 0.433 227 L N -0.792 120.312 121.223 -0.199 0.000 2.201 227 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 227 L C 2.194 179.067 176.870 0.005 0.000 1.105 227 L CA 0.993 55.655 54.840 -0.298 0.000 0.775 227 L CB -0.633 41.272 42.059 -0.256 0.000 0.913 227 L HN 0.368 nan 8.230 nan 0.000 0.440 228 E N -0.260 119.973 120.200 0.056 0.000 2.478 228 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 228 E C 1.792 178.372 176.600 -0.034 0.000 1.046 228 E CA 0.184 56.595 56.400 0.018 0.000 0.870 228 E CB 0.128 29.860 29.700 0.053 0.000 0.818 228 E HN 0.445 nan 8.360 nan 0.000 0.527 229 Q N 0.426 120.197 119.800 -0.049 0.000 2.436 229 Q HA -0.047 4.293 4.340 -0.000 0.000 0.209 229 Q C 0.360 176.316 176.000 -0.073 0.000 0.965 229 Q CA 0.563 56.323 55.803 -0.071 0.000 0.910 229 Q CB -0.229 28.447 28.738 -0.102 0.000 0.980 229 Q HN 0.061 nan 8.270 nan 0.000 0.491 230 N N 1.583 120.270 118.700 -0.022 0.000 2.609 230 N HA 0.109 4.849 4.740 -0.000 0.000 0.234 230 N C -1.976 173.526 175.510 -0.013 0.000 1.001 230 N CA -2.025 51.015 53.050 -0.018 0.000 0.926 230 N CB 1.220 39.798 38.487 0.152 0.000 1.130 230 N HN -0.180 nan 8.380 nan 0.000 0.510 231 P HA -0.072 nan 4.420 nan 0.000 0.228 231 P C 0.192 177.446 177.300 -0.077 0.000 1.151 231 P CA 0.397 63.404 63.100 -0.155 0.000 0.770 231 P CB 0.348 31.938 31.700 -0.183 0.000 0.786 232 S N -0.465 115.257 115.700 0.035 0.000 2.565 232 S HA 0.390 4.860 4.470 -0.000 0.000 0.276 232 S C -0.894 173.736 174.600 0.050 0.000 1.326 232 S CA -0.435 57.815 58.200 0.083 0.000 1.045 232 S CB -0.350 62.941 63.200 0.152 0.000 0.918 232 S HN 0.004 nan 8.310 nan 0.000 0.505 233 F N 4.333 124.145 119.950 -0.230 0.000 2.574 233 F HA 0.544 5.071 4.527 -0.000 0.000 0.313 233 F C -0.932 174.452 175.800 -0.694 0.000 1.130 233 F CA -0.678 57.075 58.000 -0.413 0.000 0.936 233 F CB 1.382 40.110 39.000 -0.454 0.000 1.219 233 F HN 0.348 nan 8.300 nan 0.000 0.445 234 V N 5.990 125.255 119.914 -1.082 0.000 2.539 234 V HA 0.389 4.509 4.120 -0.000 0.000 0.292 234 V C -0.638 174.565 176.094 -1.484 0.000 1.045 234 V CA -0.486 61.121 62.300 -1.154 0.000 0.945 234 V CB 1.401 32.654 31.823 -0.950 0.000 0.993 234 V HN 0.519 nan 8.190 nan 0.000 0.464 235 F N 3.825 123.276 119.950 -0.833 0.000 2.450 235 F HA 0.720 5.247 4.527 -0.000 0.000 0.332 235 F C -0.138 175.148 175.800 -0.857 0.000 1.093 235 F CA -0.726 56.912 58.000 -0.604 0.000 1.003 235 F CB 1.183 40.026 39.000 -0.262 0.000 1.151 235 F HN 0.266 nan 8.300 nan 0.000 0.474 236 F N 0.777 120.734 119.950 0.012 0.000 2.557 236 F HA 0.610 5.137 4.527 0.000 0.000 0.336 236 F C -0.202 175.474 175.800 -0.207 0.000 1.058 236 F CA -1.214 56.707 58.000 -0.132 0.000 0.988 236 F CB 1.614 40.559 39.000 -0.092 0.000 1.275 236 F HN 0.208 nan 8.300 nan 0.000 0.488 237 K N 1.969 122.335 120.400 -0.057 0.000 2.613 237 K HA 0.443 4.763 4.320 -0.000 0.000 0.248 237 K C -3.052 173.416 176.600 -0.220 0.000 0.959 237 K CA -2.002 54.196 56.287 -0.148 0.000 0.855 237 K CB 1.823 34.288 32.500 -0.059 0.000 1.143 237 K HN 0.125 nan 8.250 nan 0.000 0.437 238 P HA 0.016 nan 4.420 nan 0.000 0.266 238 P C -0.304 177.025 177.300 0.050 0.000 1.215 238 P CA -0.043 62.954 63.100 -0.172 0.000 0.763 238 P CB 0.902 32.506 31.700 -0.161 0.000 0.806 239 Q N 1.678 121.582 119.800 0.173 0.000 2.319 239 Q HA 0.045 4.385 4.340 -0.000 0.000 0.202 239 Q C 0.147 176.294 176.000 0.246 0.000 0.896 239 Q CA 0.131 56.060 55.803 0.210 0.000 0.942 239 Q CB -0.144 28.779 28.738 0.308 0.000 1.083 239 Q HN 0.488 nan 8.270 nan 0.000 0.510 240 S N 0.930 116.813 115.700 0.305 0.000 3.430 240 S HA -0.239 4.231 4.470 -0.000 0.000 0.442 240 S C -0.146 174.701 174.600 0.412 0.000 0.845 240 S CA 0.369 58.770 58.200 0.335 0.000 1.357 240 S CB -1.722 61.618 63.200 0.233 0.000 0.925 240 S HN 0.489 nan 8.310 nan 0.000 0.642 241 F N -1.084 119.041 119.950 0.292 0.000 2.797 241 F HA -0.115 4.412 4.527 0.000 0.000 0.273 241 F C 0.200 176.128 175.800 0.213 0.000 1.020 241 F CA 1.413 59.571 58.000 0.262 0.000 0.961 241 F CB -1.257 37.840 39.000 0.162 0.000 1.020 241 F HN 1.050 nan 8.300 nan 0.000 0.840 242 A N 3.506 126.379 122.820 0.089 0.000 2.356 242 A HA 0.894 5.214 4.320 -0.000 0.000 0.323 242 A C -2.360 175.082 177.584 -0.236 0.000 1.119 242 A CA -1.315 50.674 52.037 -0.080 0.000 0.790 242 A CB 1.277 20.310 19.000 0.055 0.000 1.273 242 A HN 0.197 nan 8.150 nan 0.000 0.452 243 P HA 0.139 nan 4.420 nan 0.000 0.269 243 P C -0.255 176.638 177.300 -0.680 0.000 1.215 243 P CA 0.029 62.897 63.100 -0.388 0.000 0.780 243 P CB 0.480 31.968 31.700 -0.354 0.000 0.898 244 V N 3.693 123.154 119.914 -0.755 0.000 2.434 244 V HA -0.011 4.109 4.120 -0.000 0.000 0.281 244 V C 1.017 176.751 176.094 -0.601 0.000 1.005 244 V CA 0.729 62.397 62.300 -1.054 0.000 1.089 244 V CB -1.049 30.431 31.823 -0.571 0.000 0.978 244 V HN 0.484 nan 8.190 nan 0.000 0.474 245 K N 3.472 123.623 120.400 -0.415 0.000 2.259 245 K HA 0.711 5.031 4.320 -0.000 0.000 0.249 245 K C 0.547 177.129 176.600 -0.030 0.000 0.942 245 K CA -0.432 55.749 56.287 -0.175 0.000 0.816 245 K CB 2.399 34.846 32.500 -0.089 0.000 1.155 245 K HN 0.696 nan 8.250 nan 0.000 0.428 246 G N -0.025 108.738 108.800 -0.062 0.000 3.019 246 G HA2 0.383 4.343 3.960 -0.000 0.000 0.152 246 G HA3 0.383 4.343 3.960 -0.000 0.000 0.152 246 G C 0.644 175.533 174.900 -0.018 0.000 1.320 246 G CA 0.049 45.136 45.100 -0.023 0.000 1.013 246 G HN 0.550 nan 8.290 nan 0.000 0.593 247 A N -0.644 122.151 122.820 -0.042 0.000 1.969 247 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 247 A C 2.364 179.936 177.584 -0.019 0.000 1.169 247 A CA 2.195 54.207 52.037 -0.042 0.000 0.635 247 A CB -0.532 18.428 19.000 -0.067 0.000 0.810 247 A HN 0.412 nan 8.150 nan 0.000 0.445 248 S N -1.082 114.607 115.700 -0.017 0.000 2.607 248 S HA 0.347 4.817 4.470 -0.000 0.000 0.224 248 S C 1.150 175.744 174.600 -0.010 0.000 0.969 248 S CA 0.807 59.003 58.200 -0.006 0.000 0.927 248 S CB -0.224 62.978 63.200 0.002 0.000 0.772 248 S HN 1.641 nan 8.310 nan 0.000 0.533 249 A N 0.221 123.030 122.820 -0.017 0.000 2.872 249 A HA -0.141 4.179 4.320 -0.000 0.000 0.273 249 A C 0.173 177.726 177.584 -0.051 0.000 1.442 249 A CA 0.506 52.530 52.037 -0.020 0.000 0.801 249 A CB -2.200 16.799 19.000 -0.003 0.000 1.031 249 A HN 0.345 nan 8.150 nan 0.000 0.582 250 V N 1.234 121.102 119.914 -0.077 0.000 2.487 250 V HA 0.506 4.626 4.120 -0.000 0.000 0.298 250 V C -2.060 173.913 176.094 -0.201 0.000 1.028 250 V CA -1.516 60.716 62.300 -0.114 0.000 0.860 250 V CB 1.945 33.728 31.823 -0.066 0.000 0.991 250 V HN 0.385 nan 8.190 nan 0.000 0.427 251 P HA 0.048 nan 4.420 nan 0.000 0.258 251 P C -0.493 176.583 177.300 -0.374 0.000 1.187 251 P CA 0.265 63.092 63.100 -0.455 0.000 0.767 251 P CB 0.422 31.665 31.700 -0.762 0.000 0.770 252 L N 4.098 125.105 121.223 -0.360 0.000 2.367 252 L HA 0.228 4.568 4.340 -0.000 0.000 0.275 252 L C 0.694 177.501 176.870 -0.104 0.000 1.129 252 L CA -0.634 54.000 54.840 -0.343 0.000 0.839 252 L CB 0.610 42.166 42.059 -0.839 0.000 1.133 252 L HN 0.139 nan 8.230 nan 0.000 0.453 253 V N 1.934 121.885 119.914 0.062 0.000 2.472 253 V HA 0.342 4.462 4.120 -0.000 0.000 0.290 253 V C 0.868 177.116 176.094 0.257 0.000 1.037 253 V CA -0.730 61.669 62.300 0.165 0.000 0.908 253 V CB 1.535 33.428 31.823 0.118 0.000 0.985 253 V HN 0.903 nan 8.190 nan 0.000 0.454 254 G N 3.506 112.417 108.800 0.185 0.000 2.192 254 G HA2 0.204 4.164 3.960 -0.000 0.000 0.258 254 G HA3 0.204 4.164 3.960 -0.000 0.000 0.258 254 G C 0.703 175.606 174.900 0.006 0.000 1.185 254 G CA 0.029 45.139 45.100 0.017 0.000 0.976 254 G HN 0.896 nan 8.290 nan 0.000 0.446 255 R N 0.155 120.636 120.500 -0.031 0.000 3.953 255 R HA -0.272 4.068 4.340 -0.000 0.000 0.340 255 R C 1.292 177.598 176.300 0.011 0.000 1.195 255 R CA 1.035 57.108 56.100 -0.045 0.000 0.929 255 R CB -1.626 28.630 30.300 -0.074 0.000 1.402 255 R HN 0.823 nan 8.270 nan 0.000 0.540 256 A N -0.089 122.775 122.820 0.074 0.000 2.545 256 A HA 0.357 4.677 4.320 -0.000 0.000 0.263 256 A C 0.165 177.821 177.584 0.121 0.000 1.202 256 A CA 0.557 52.666 52.037 0.119 0.000 0.959 256 A CB 0.626 19.705 19.000 0.132 0.000 1.124 256 A HN 0.304 nan 8.150 nan 0.000 0.543 257 S N -0.798 114.961 115.700 0.099 0.000 2.550 257 S HA 0.747 5.217 4.470 -0.000 0.000 0.270 257 S C -0.765 173.896 174.600 0.102 0.000 1.145 257 S CA -0.093 58.157 58.200 0.083 0.000 0.852 257 S CB 1.512 64.741 63.200 0.048 0.000 1.119 257 S HN 1.361 nan 8.310 nan 0.000 0.465 258 V N -1.823 118.149 119.914 0.098 0.000 3.159 258 V HA 1.027 5.147 4.120 -0.000 0.000 0.308 258 V C -0.212 176.006 176.094 0.206 0.000 1.190 258 V CA -0.948 61.452 62.300 0.166 0.000 1.037 258 V CB 1.148 33.008 31.823 0.063 0.000 1.060 258 V HN 1.643 nan 8.190 nan 0.000 0.437 259 A N 1.838 124.813 122.820 0.258 0.000 2.301 259 A HA 0.970 5.290 4.320 -0.000 0.000 0.312 259 A C 0.234 177.921 177.584 0.171 0.000 1.182 259 A CA 0.239 52.349 52.037 0.122 0.000 0.826 259 A CB 0.795 19.742 19.000 -0.088 0.000 1.134 259 A HN 2.144 nan 8.150 nan 0.000 0.501 260 S N 0.680 116.460 115.700 0.133 0.000 2.720 260 S HA 0.576 5.046 4.470 -0.000 0.000 0.287 260 S C -1.273 173.339 174.600 0.020 0.000 1.168 260 S CA -0.725 57.564 58.200 0.148 0.000 0.832 260 S CB 1.393 64.835 63.200 0.403 0.000 1.166 260 S HN 0.565 nan 8.310 nan 0.000 0.493 261 D N 0.582 120.970 120.400 -0.019 0.000 2.365 261 D HA 0.255 4.895 4.640 -0.000 0.000 0.237 261 D C 1.589 177.894 176.300 0.009 0.000 1.190 261 D CA -0.696 53.287 54.000 -0.028 0.000 0.867 261 D CB 0.839 41.607 40.800 -0.053 0.000 1.050 261 D HN 0.639 nan 8.370 nan 0.000 0.491 262 R N 1.892 122.394 120.500 0.003 0.000 2.200 262 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 262 R C 1.440 177.744 176.300 0.007 0.000 1.127 262 R CA 1.629 57.735 56.100 0.010 0.000 0.989 262 R CB -0.500 29.798 30.300 -0.003 0.000 0.869 262 R HN 0.357 nan 8.270 nan 0.000 0.459 263 S N 0.692 116.393 115.700 0.002 0.000 2.387 263 S HA -0.019 4.451 4.470 -0.000 0.000 0.226 263 S C 1.966 176.578 174.600 0.020 0.000 1.026 263 S CA 0.669 58.870 58.200 0.003 0.000 0.972 263 S CB -0.057 63.140 63.200 -0.005 0.000 0.814 263 S HN 0.228 nan 8.310 nan 0.000 0.477 264 I N 1.082 121.674 120.570 0.037 0.000 2.512 264 I HA 0.323 4.493 4.170 -0.000 0.000 0.247 264 I C 0.289 176.470 176.117 0.108 0.000 1.094 264 I CA 0.559 61.917 61.300 0.097 0.000 1.427 264 I CB -0.838 37.217 38.000 0.091 0.000 1.149 264 I HN 0.244 nan 8.210 nan 0.000 0.438 265 I N 3.545 124.174 120.570 0.099 0.000 2.428 265 I HA 0.264 4.434 4.170 -0.000 0.000 0.279 265 I C -2.312 173.854 176.117 0.081 0.000 1.040 265 I CA -1.888 59.480 61.300 0.114 0.000 1.171 265 I CB 0.881 39.052 38.000 0.286 0.000 1.312 265 I HN -0.045 nan 8.210 nan 0.000 0.470 266 P HA 0.173 nan 4.420 nan 0.000 0.272 266 P C -2.575 174.748 177.300 0.040 0.000 1.230 266 P CA -1.342 61.769 63.100 0.019 0.000 0.788 266 P CB -0.177 31.515 31.700 -0.015 0.000 0.949 267 P HA 0.003 nan 4.420 nan 0.000 0.268 267 P C 0.878 178.221 177.300 0.072 0.000 1.205 267 P CA 0.959 64.092 63.100 0.055 0.000 0.771 267 P CB 0.001 31.725 31.700 0.040 0.000 0.858 268 G N 1.583 110.453 108.800 0.116 0.000 2.176 268 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.232 268 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.232 268 G C 0.209 175.238 174.900 0.214 0.000 0.986 268 G CA -0.020 45.202 45.100 0.204 0.000 0.643 268 G HN 0.638 nan 8.290 nan 0.000 0.522 269 T N 2.706 117.339 114.554 0.132 0.000 2.779 269 T HA 0.474 4.824 4.350 -0.000 0.000 0.296 269 T C 0.648 175.452 174.700 0.174 0.000 0.938 269 T CA 0.768 62.933 62.100 0.108 0.000 1.119 269 T CB 1.093 69.993 68.868 0.054 0.000 0.891 269 T HN 0.256 nan 8.240 nan 0.000 0.526 270 T N 5.317 120.004 114.554 0.222 0.000 2.851 270 T HA 0.424 4.774 4.350 -0.000 0.000 0.298 270 T C 0.009 174.800 174.700 0.152 0.000 0.977 270 T CA -0.331 61.936 62.100 0.279 0.000 1.126 270 T CB 0.054 69.137 68.868 0.357 0.000 0.916 270 T HN 0.345 nan 8.240 nan 0.000 0.529 271 L N 4.058 125.347 121.223 0.110 0.000 2.441 271 L HA 0.559 4.899 4.340 -0.000 0.000 0.270 271 L C -0.456 176.448 176.870 0.057 0.000 0.973 271 L CA -0.711 54.164 54.840 0.059 0.000 0.842 271 L CB 1.918 43.930 42.059 -0.078 0.000 1.239 271 L HN 0.586 nan 8.230 nan 0.000 0.406 272 I N 3.190 123.842 120.570 0.137 0.000 2.315 272 I HA 0.755 4.925 4.170 -0.000 0.000 0.291 272 I C -0.254 176.070 176.117 0.345 0.000 1.006 272 I CA -0.017 61.382 61.300 0.164 0.000 1.265 272 I CB 1.077 39.146 38.000 0.115 0.000 1.387 272 I HN 0.769 nan 8.210 nan 0.000 0.475 273 A N 6.684 129.660 122.820 0.260 0.000 2.454 273 A HA 0.572 4.892 4.320 -0.000 0.000 0.302 273 A C -0.896 176.873 177.584 0.308 0.000 1.079 273 A CA -0.640 51.599 52.037 0.336 0.000 0.731 273 A CB 1.494 20.677 19.000 0.305 0.000 1.299 273 A HN 0.646 nan 8.150 nan 0.000 0.413 274 E N 1.681 122.119 120.200 0.396 0.000 2.026 274 E HA 0.276 4.626 4.350 -0.000 0.000 0.253 274 E C -0.740 176.143 176.600 0.471 0.000 1.056 274 E CA -0.116 56.512 56.400 0.379 0.000 0.927 274 E CB 0.852 30.719 29.700 0.279 0.000 1.172 274 E HN 0.367 nan 8.360 nan 0.000 0.445 275 V N 5.884 125.951 119.914 0.256 0.000 2.439 275 V HA 0.077 4.197 4.120 -0.000 0.000 0.271 275 V C -1.777 174.523 176.094 0.345 0.000 1.040 275 V CA -1.302 61.071 62.300 0.122 0.000 1.002 275 V CB 0.441 32.150 31.823 -0.190 0.000 1.000 275 V HN 0.361 nan 8.190 nan 0.000 0.477 276 P HA 0.123 nan 4.420 nan 0.000 0.267 276 P C -0.368 177.084 177.300 0.253 0.000 1.209 276 P CA 0.047 63.295 63.100 0.246 0.000 0.763 276 P CB 0.785 32.584 31.700 0.166 0.000 0.816 277 L N 4.230 125.544 121.223 0.152 0.000 2.439 277 L HA 0.426 4.766 4.340 -0.000 0.000 0.261 277 L C 0.513 177.360 176.870 -0.039 0.000 1.153 277 L CA -0.649 54.224 54.840 0.056 0.000 0.808 277 L CB 0.335 42.397 42.059 0.006 0.000 1.126 277 L HN 0.328 nan 8.230 nan 0.000 0.460 278 L N -1.360 119.775 121.223 -0.147 0.000 2.545 278 L HA 0.487 4.827 4.340 -0.000 0.000 0.258 278 L C -0.819 175.933 176.870 -0.196 0.000 0.942 278 L CA -1.048 53.667 54.840 -0.208 0.000 0.855 278 L CB 1.198 43.036 42.059 -0.368 0.000 1.374 278 L HN 0.563 nan 8.230 nan 0.000 0.411 279 D N 0.292 120.573 120.400 -0.199 0.000 2.356 279 D HA 0.146 4.786 4.640 -0.000 0.000 0.258 279 D C 0.388 176.562 176.300 -0.210 0.000 1.279 279 D CA -0.040 53.854 54.000 -0.175 0.000 1.016 279 D CB 0.294 40.995 40.800 -0.165 0.000 1.107 279 D HN 0.661 nan 8.370 nan 0.000 0.544 280 N N -1.019 117.588 118.700 -0.155 0.000 2.364 280 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 280 N C 0.584 175.946 175.510 -0.247 0.000 1.022 280 N CA 0.687 53.671 53.050 -0.110 0.000 0.883 280 N CB -0.211 38.242 38.487 -0.056 0.000 0.965 280 N HN 0.306 nan 8.380 nan 0.000 0.438 281 N N -0.276 118.164 118.700 -0.433 0.000 2.336 281 N HA 0.099 4.839 4.740 -0.000 0.000 0.189 281 N C 0.845 175.487 175.510 -1.446 0.000 1.113 281 N CA 0.638 53.259 53.050 -0.714 0.000 0.858 281 N CB 0.655 38.895 38.487 -0.410 0.000 0.970 281 N HN 0.285 nan 8.380 nan 0.000 0.471 282 G N 1.443 109.466 108.800 -1.295 0.000 2.155 282 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.257 282 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.257 282 G C 0.138 174.781 174.900 -0.428 0.000 0.983 282 G CA 0.292 44.768 45.100 -1.039 0.000 0.676 282 G HN 0.417 nan 8.290 nan 0.000 0.528 283 K N -0.039 120.155 120.400 -0.342 0.000 2.234 283 K HA 0.489 4.809 4.320 -0.000 0.000 0.282 283 K C -0.099 176.503 176.600 0.003 0.000 1.039 283 K CA -1.036 55.183 56.287 -0.113 0.000 0.928 283 K CB 0.185 32.600 32.500 -0.141 0.000 1.039 283 K HN 0.043 nan 8.250 nan 0.000 0.470 284 F N 5.954 125.906 119.950 0.004 0.000 2.487 284 F HA 0.036 4.563 4.527 -0.000 0.000 0.364 284 F C 0.915 176.688 175.800 -0.046 0.000 1.126 284 F CA -0.501 57.502 58.000 0.005 0.000 1.135 284 F CB 0.087 39.171 39.000 0.140 0.000 1.127 284 F HN 0.674 nan 8.300 nan 0.000 0.559 285 N N 3.284 121.680 118.700 -0.506 0.000 2.331 285 N HA 0.084 4.824 4.740 -0.000 0.000 0.180 285 N C 1.467 176.565 175.510 -0.686 0.000 1.019 285 N CA 1.196 53.965 53.050 -0.469 0.000 0.881 285 N CB -0.319 37.983 38.487 -0.308 0.000 0.972 285 N HN 0.781 nan 8.380 nan 0.000 0.435 286 G N -1.151 106.800 108.800 -1.415 0.000 2.336 286 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.194 286 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.194 286 G C -0.349 174.197 174.900 -0.589 0.000 0.999 286 G CA 0.066 44.517 45.100 -1.081 0.000 0.669 286 G HN 0.670 nan 8.290 nan 0.000 0.482 287 Q N -0.047 119.466 119.800 -0.477 0.000 2.215 287 Q HA 0.786 5.126 4.340 -0.000 0.000 0.256 287 Q C -0.550 175.384 176.000 -0.110 0.000 0.972 287 Q CA -0.963 54.772 55.803 -0.115 0.000 0.889 287 Q CB 1.525 30.237 28.738 -0.044 0.000 1.281 287 Q HN 0.329 nan 8.270 nan 0.000 0.456 288 Y N -0.597 119.810 120.300 0.178 0.000 2.732 288 Y HA 0.513 5.063 4.550 -0.000 0.000 0.327 288 Y C -0.416 175.577 175.900 0.155 0.000 1.162 288 Y CA -1.061 57.175 58.100 0.228 0.000 1.238 288 Y CB 1.733 40.349 38.460 0.261 0.000 1.443 288 Y HN 0.753 nan 8.280 nan 0.000 0.584 289 E N 0.784 121.190 120.200 0.343 0.000 2.287 289 E HA 0.341 4.691 4.350 -0.000 0.000 0.274 289 E C -2.180 174.525 176.600 0.175 0.000 0.896 289 E CA -0.810 55.708 56.400 0.197 0.000 0.788 289 E CB 1.560 31.341 29.700 0.134 0.000 1.244 289 E HN 0.492 nan 8.360 nan 0.000 0.408 290 L N 4.806 126.112 121.223 0.138 0.000 2.278 290 L HA 0.446 4.786 4.340 -0.000 0.000 0.287 290 L C -0.727 176.185 176.870 0.070 0.000 1.072 290 L CA 0.432 55.346 54.840 0.124 0.000 0.819 290 L CB 0.266 42.392 42.059 0.111 0.000 1.176 290 L HN 0.537 nan 8.230 nan 0.000 0.435 291 R N 4.373 124.908 120.500 0.058 0.000 2.771 291 R HA 0.638 4.978 4.340 -0.000 0.000 0.274 291 R C -1.182 175.108 176.300 -0.017 0.000 0.987 291 R CA -0.948 55.155 56.100 0.006 0.000 0.908 291 R CB 1.963 32.248 30.300 -0.024 0.000 1.213 291 R HN 0.537 nan 8.270 nan 0.000 0.468 295 A N 4.456 127.321 122.820 0.076 0.000 2.410 295 A HA 0.729 5.049 4.320 -0.000 0.000 0.292 295 A C 0.130 177.758 177.584 0.073 0.000 1.232 295 A CA 0.232 52.317 52.037 0.080 0.000 0.893 295 A CB -0.249 18.820 19.000 0.114 0.000 1.131 295 A HN 0.926 nan 8.150 nan 0.000 0.530 296 L N 1.736 122.992 121.223 0.053 0.000 3.358 296 L HA 0.349 4.689 4.340 -0.000 0.000 0.301 296 L C -0.435 176.439 176.870 0.007 0.000 1.276 296 L CA 0.003 54.857 54.840 0.024 0.000 1.028 296 L CB 0.359 42.414 42.059 -0.006 0.000 1.421 296 L HN 0.679 nan 8.230 nan 0.000 0.604 297 D N -0.170 120.244 120.400 0.023 0.000 2.622 297 D HA 0.542 5.182 4.640 -0.000 0.000 0.255 297 D C -1.092 175.188 176.300 -0.034 0.000 1.246 297 D CA -0.184 53.810 54.000 -0.009 0.000 0.795 297 D CB 2.772 43.588 40.800 0.025 0.000 1.369 297 D HN -0.158 nan 8.370 nan 0.000 0.425 298 V N -1.688 118.165 119.914 -0.102 0.000 3.155 298 V HA 1.104 5.224 4.120 -0.000 0.000 0.313 298 V C -0.068 175.895 176.094 -0.219 0.000 1.162 298 V CA -0.314 61.910 62.300 -0.128 0.000 1.048 298 V CB 1.552 33.308 31.823 -0.112 0.000 1.092 298 V HN 0.781 nan 8.190 nan 0.000 0.447 299 G N -0.906 107.771 108.800 -0.204 0.000 2.742 299 G HA2 0.556 4.516 3.960 -0.000 0.000 0.296 299 G HA3 0.556 4.516 3.960 -0.000 0.000 0.296 299 G C 0.360 175.151 174.900 -0.181 0.000 1.436 299 G CA -0.025 44.928 45.100 -0.246 0.000 0.928 299 G HN 1.314 nan 8.290 nan 0.000 0.520 300 G N 0.108 108.794 108.800 -0.190 0.000 2.422 300 G HA2 0.225 4.185 3.960 -0.000 0.000 0.218 300 G HA3 0.225 4.185 3.960 -0.000 0.000 0.218 300 G C 1.397 176.246 174.900 -0.085 0.000 1.140 300 G CA 1.756 46.778 45.100 -0.130 0.000 0.775 300 G HN 1.355 nan 8.290 nan 0.000 0.545 301 A N -0.057 122.709 122.820 -0.089 0.000 2.423 301 A HA 0.494 4.814 4.320 -0.000 0.000 0.246 301 A C 0.385 177.998 177.584 0.047 0.000 1.278 301 A CA -0.203 51.824 52.037 -0.016 0.000 0.903 301 A CB 0.184 19.179 19.000 -0.007 0.000 0.997 301 A HN 0.181 nan 8.150 nan 0.000 0.510 302 I N 1.661 122.218 120.570 -0.023 0.000 2.361 302 I HA 0.348 4.518 4.170 -0.000 0.000 0.282 302 I C -0.708 175.387 176.117 -0.036 0.000 1.075 302 I CA -0.065 61.213 61.300 -0.037 0.000 1.205 302 I CB 0.044 37.936 38.000 -0.180 0.000 1.406 302 I HN 0.028 nan 8.210 nan 0.000 0.481 303 K N 3.135 123.544 120.400 0.015 0.000 2.426 303 K HA 0.745 5.065 4.320 -0.000 0.000 0.251 303 K C 0.493 177.066 176.600 -0.045 0.000 0.941 303 K CA -0.343 55.927 56.287 -0.027 0.000 0.808 303 K CB 2.492 34.979 32.500 -0.022 0.000 1.265 303 K HN 0.651 nan 8.250 nan 0.000 0.432 304 G N 1.862 110.618 108.800 -0.074 0.000 2.547 304 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.271 304 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.271 304 G C -0.628 174.167 174.900 -0.175 0.000 1.209 304 G CA -0.330 44.709 45.100 -0.103 0.000 0.959 304 G HN 0.499 nan 8.290 nan 0.000 0.563 305 Q N 1.742 121.429 119.800 -0.188 0.000 3.004 305 Q HA 0.307 4.647 4.340 -0.000 0.000 0.256 305 Q C 0.032 175.869 176.000 -0.273 0.000 1.387 305 Q CA 0.581 56.222 55.803 -0.270 0.000 0.962 305 Q CB -0.035 28.573 28.738 -0.218 0.000 1.676 305 Q HN 0.683 nan 8.270 nan 0.000 0.568 306 H N 0.477 119.201 119.070 -0.577 0.000 3.029 306 H HA 0.516 5.072 4.556 -0.000 0.000 0.358 306 H C -1.834 173.137 175.328 -0.594 0.000 1.129 306 H CA -0.958 54.804 56.048 -0.475 0.000 1.230 306 H CB 0.719 30.332 29.762 -0.247 0.000 1.827 306 H HN 0.069 nan 8.280 nan 0.000 0.530 307 F N 1.865 121.692 119.950 -0.204 0.000 2.576 307 F HA 0.724 5.251 4.527 -0.000 0.000 0.313 307 F C -0.218 175.491 175.800 -0.152 0.000 1.078 307 F CA -0.548 57.384 58.000 -0.112 0.000 0.921 307 F CB 2.279 41.431 39.000 0.253 0.000 1.232 307 F HN 0.687 nan 8.300 nan 0.000 0.459 308 A N 3.649 126.569 122.820 0.166 0.000 2.328 308 A HA 0.666 4.986 4.320 -0.000 0.000 0.318 308 A C -0.580 177.234 177.584 0.382 0.000 1.347 308 A CA -0.499 51.660 52.037 0.202 0.000 0.842 308 A CB -0.334 18.681 19.000 0.025 0.000 1.148 308 A HN 0.690 nan 8.150 nan 0.000 0.499 309 I N 2.619 123.329 120.570 0.232 0.000 2.505 309 I HA -0.039 4.131 4.170 -0.000 0.000 0.287 309 I C -0.019 176.114 176.117 0.026 0.000 1.104 309 I CA -0.035 61.300 61.300 0.058 0.000 1.387 309 I CB 0.231 38.093 38.000 -0.231 0.000 1.404 309 I HN 0.677 nan 8.210 nan 0.000 0.528 310 Y N 7.630 127.827 120.300 -0.172 0.000 2.584 310 Y HA 0.026 4.576 4.550 -0.000 0.000 0.351 310 Y C 1.305 177.043 175.900 -0.270 0.000 1.030 310 Y CA -0.105 57.694 58.100 -0.502 0.000 1.332 310 Y CB 0.402 38.612 38.460 -0.416 0.000 1.148 310 Y HN 0.562 nan 8.280 nan 0.000 0.528 311 Q N 4.472 123.891 119.800 -0.635 0.000 2.083 311 Q HA 0.182 4.522 4.340 -0.000 0.000 0.198 311 Q C 1.080 176.729 176.000 -0.585 0.000 0.969 311 Q CA 1.244 56.775 55.803 -0.453 0.000 0.838 311 Q CB -0.085 28.504 28.738 -0.249 0.000 0.900 311 Q HN 1.031 nan 8.270 nan 0.000 0.436 312 G N -0.391 107.824 108.800 -0.975 0.000 2.347 312 G HA2 0.150 4.110 3.960 -0.000 0.000 0.224 312 G HA3 0.150 4.110 3.960 -0.000 0.000 0.224 312 G C -1.499 173.235 174.900 -0.275 0.000 1.318 312 G CA -0.717 43.991 45.100 -0.654 0.000 1.016 312 G HN 0.065 nan 8.290 nan 0.000 0.469 313 I N 1.347 121.901 120.570 -0.026 0.000 2.498 313 I HA 0.683 4.853 4.170 -0.000 0.000 0.290 313 I C 0.629 176.806 176.117 0.100 0.000 1.032 313 I CA 0.166 61.542 61.300 0.126 0.000 1.073 313 I CB 1.541 39.650 38.000 0.182 0.000 1.251 313 I HN 1.954 nan 8.210 nan 0.000 0.426 314 G N 5.930 114.833 108.800 0.171 0.000 2.462 314 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.685 314 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.685 314 G C -2.883 172.035 174.900 0.030 0.000 1.295 314 G CA -0.882 44.272 45.100 0.090 0.000 0.941 314 G HN 0.400 nan 8.290 nan 0.000 0.554 315 P HA 0.045 nan 4.420 nan 0.000 0.215 315 P C 1.586 178.452 177.300 -0.722 0.000 1.157 315 P CA 1.837 64.731 63.100 -0.344 0.000 0.863 315 P CB 0.039 31.644 31.700 -0.159 0.000 0.787 316 E N -0.316 119.674 120.200 -0.349 0.000 2.118 316 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 316 E C 2.010 178.469 176.600 -0.236 0.000 0.992 316 E CA 1.225 57.500 56.400 -0.208 0.000 0.804 316 E CB -0.537 29.135 29.700 -0.046 0.000 0.741 316 E HN 0.173 nan 8.360 nan 0.000 0.458 317 A N 0.925 123.590 122.820 -0.259 0.000 2.014 317 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 317 A C 2.306 179.562 177.584 -0.547 0.000 1.163 317 A CA 1.311 53.190 52.037 -0.262 0.000 0.652 317 A CB -0.530 18.379 19.000 -0.151 0.000 0.808 317 A HN 0.337 nan 8.150 nan 0.000 0.449 318 G N -1.516 106.691 108.800 -0.988 0.000 2.426 318 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.214 318 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.214 318 G C 1.413 175.920 174.900 -0.655 0.000 1.156 318 G CA 0.787 44.916 45.100 -1.618 0.000 0.802 318 G HN 0.592 nan 8.290 nan 0.000 0.534 319 H N 0.241 119.111 119.070 -0.335 0.000 2.389 319 H HA 0.024 4.580 4.556 -0.000 0.000 0.299 319 H C 2.471 177.764 175.328 -0.059 0.000 1.081 319 H CA 1.277 57.224 56.048 -0.168 0.000 1.345 319 H CB -0.170 29.575 29.762 -0.028 0.000 1.393 319 H HN 0.336 nan 8.280 nan 0.000 0.520 320 R N 0.591 121.138 120.500 0.078 0.000 2.090 320 R HA -0.006 4.334 4.340 -0.000 0.000 0.228 320 R C 2.258 178.686 176.300 0.213 0.000 1.110 320 R CA 1.009 57.203 56.100 0.157 0.000 0.973 320 R CB 0.005 30.371 30.300 0.110 0.000 0.869 320 R HN 0.264 nan 8.270 nan 0.000 0.440 321 A N -0.128 122.723 122.820 0.052 0.000 1.930 321 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 321 A C 2.248 179.907 177.584 0.126 0.000 1.176 321 A CA 1.190 53.303 52.037 0.126 0.000 0.632 321 A CB -0.819 18.197 19.000 0.028 0.000 0.819 321 A HN 0.525 nan 8.150 nan 0.000 0.445 322 G N -1.545 107.218 108.800 -0.062 0.000 2.448 322 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 322 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 322 G C 1.339 176.143 174.900 -0.160 0.000 1.127 322 G CA 0.813 45.814 45.100 -0.166 0.000 0.766 322 G HN 0.702 nan 8.290 nan 0.000 0.552 323 W N -1.142 120.203 121.300 0.074 0.000 2.737 323 W HA 0.338 4.998 4.660 -0.000 0.000 0.262 323 W C 0.141 176.692 176.519 0.055 0.000 1.282 323 W CA -0.954 56.408 57.345 0.028 0.000 1.386 323 W CB 0.167 29.575 29.460 -0.088 0.000 1.099 323 W HN -0.057 nan 8.180 nan 0.000 0.621 324 Y N 2.746 123.221 120.300 0.293 0.000 2.730 324 Y HA -0.037 4.513 4.550 -0.000 0.000 0.354 324 Y C 0.903 176.987 175.900 0.307 0.000 1.139 324 Y CA 0.640 58.889 58.100 0.247 0.000 1.516 324 Y CB -0.439 38.119 38.460 0.163 0.000 1.204 324 Y HN -0.076 nan 8.280 nan 0.000 0.520 325 N N 2.120 121.187 118.700 0.612 0.000 2.545 325 N HA 0.034 4.774 4.740 -0.000 0.000 0.283 325 N C -0.929 174.727 175.510 0.243 0.000 1.596 325 N CA -0.087 53.174 53.050 0.353 0.000 0.862 325 N CB -0.230 38.392 38.487 0.224 0.000 1.422 325 N HN 0.515 nan 8.380 nan 0.000 0.489 326 H N -0.835 118.316 119.070 0.135 0.000 2.760 326 H HA 0.531 5.087 4.556 -0.000 0.000 0.301 326 H C -0.649 174.618 175.328 -0.102 0.000 1.498 326 H CA 0.049 56.136 56.048 0.066 0.000 1.525 326 H CB 0.460 30.293 29.762 0.118 0.000 1.771 326 H HN -0.005 nan 8.280 nan 0.000 0.827 327 Y N -1.583 118.868 120.300 0.252 0.000 2.562 327 Y HA 0.636 5.186 4.550 -0.000 0.000 0.343 327 Y C 0.559 176.653 175.900 0.323 0.000 1.025 327 Y CA -0.587 57.609 58.100 0.160 0.000 1.082 327 Y CB 2.313 40.792 38.460 0.032 0.000 1.264 327 Y HN 0.843 nan 8.280 nan 0.000 0.478 328 G N 0.762 109.787 108.800 0.374 0.000 2.547 328 G HA2 0.509 4.469 3.960 -0.000 0.000 0.291 328 G HA3 0.509 4.469 3.960 -0.000 0.000 0.291 328 G C -1.901 173.122 174.900 0.206 0.000 1.471 328 G CA -1.338 44.057 45.100 0.491 0.000 0.798 328 G HN 0.489 nan 8.290 nan 0.000 0.504 329 R N -1.031 119.538 120.500 0.115 0.000 2.531 329 R HA 0.694 5.034 4.340 -0.000 0.000 0.273 329 R C -0.700 175.480 176.300 -0.200 0.000 1.070 329 R CA -0.640 55.333 56.100 -0.211 0.000 1.112 329 R CB 1.962 32.029 30.300 -0.388 0.000 1.049 329 R HN 0.481 nan 8.270 nan 0.000 0.508 330 V N 2.885 122.511 119.914 -0.479 0.000 2.891 330 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 330 V C -1.699 174.216 176.094 -0.298 0.000 1.171 330 V CA -0.650 61.563 62.300 -0.146 0.000 0.943 330 V CB 1.867 33.809 31.823 0.198 0.000 1.037 330 V HN 0.704 nan 8.190 nan 0.000 0.427 331 W N 5.106 126.488 121.300 0.138 0.000 2.587 331 W HA 0.562 5.222 4.660 -0.000 0.000 0.324 331 W C -0.668 175.922 176.519 0.119 0.000 1.040 331 W CA -0.810 56.615 57.345 0.134 0.000 1.222 331 W CB 2.099 31.603 29.460 0.073 0.000 1.381 331 W HN 0.408 nan 8.180 nan 0.000 0.483 332 V N 5.502 125.623 119.914 0.344 0.000 2.372 332 V HA 0.095 4.215 4.120 -0.000 0.000 0.261 332 V C 0.431 176.678 176.094 0.255 0.000 1.055 332 V CA -0.321 62.111 62.300 0.221 0.000 0.930 332 V CB -0.018 31.850 31.823 0.076 0.000 1.031 332 V HN 0.286 nan 8.190 nan 0.000 0.479 333 L N 6.549 127.875 121.223 0.171 0.000 2.361 333 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 333 L C 0.378 177.324 176.870 0.127 0.000 1.113 333 L CA 0.216 55.128 54.840 0.120 0.000 0.849 333 L CB 0.164 42.237 42.059 0.025 0.000 1.155 333 L HN 0.599 nan 8.230 nan 0.000 0.452 334 K N 0.991 121.496 120.400 0.174 0.000 2.409 334 K HA 0.510 4.830 4.320 -0.000 0.000 0.252 334 K C -0.387 176.286 176.600 0.122 0.000 1.036 334 K CA -0.875 55.502 56.287 0.149 0.000 0.871 334 K CB 2.080 34.717 32.500 0.229 0.000 1.374 334 K HN 0.576 nan 8.250 nan 0.000 0.459 335 T N -1.189 113.414 114.554 0.082 0.000 2.897 335 T HA 0.457 4.807 4.350 -0.000 0.000 0.294 335 T C 0.172 174.922 174.700 0.083 0.000 1.004 335 T CA -0.935 61.201 62.100 0.060 0.000 1.106 335 T CB 1.118 69.999 68.868 0.023 0.000 0.949 335 T HN 0.554 nan 8.240 nan 0.000 0.520 336 A N 4.986 127.837 122.820 0.052 0.000 2.409 336 A HA 0.558 4.878 4.320 -0.000 0.000 0.267 336 A C -0.711 176.896 177.584 0.039 0.000 1.127 336 A CA -1.181 50.879 52.037 0.038 0.000 0.795 336 A CB -0.784 18.220 19.000 0.007 0.000 1.061 336 A HN 0.905 nan 8.150 nan 0.000 0.502 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 63.125 63.100 0.042 0.000 0.800 337 P CB 0.000 31.737 31.700 0.062 0.000 0.726