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 1t2a_1_A DATA FIRST_RESID 23 DATA SEQUENCE RNVALITGIT GQDGSYLAEF LLEKGYEVHG IVRRSSSFNT GRIEHLYXXX DATA SEQUENCE XXXXXXNMKL HYGDLTDSTC LVKIINEVKP TEIYNLGAQS HVKISFDLAE DATA SEQUENCE YTADVDGVGT LRLLDAVKTC GLINSVKFYQ ASTSELYGKV QEIPQKETTP DATA SEQUENCE FYPRSPYGAA KLYAYWIVVN FREAYNLFAV NGILFNHESP RRGANFVTRK DATA SEQUENCE ISRSVAKIYL GQLECFSLGN LDAKRDWGHA KDYVEAMWLM LQNDEPEDFV DATA SEQUENCE IATGEVHSVR EFVEKSFLHI GKTIVWEGKN ENEVGRCKET GKVHVTVDLK DATA SEQUENCE YYRPTEVDFL QGDCTKAKQK LNWKPRVAFD ELVREMVHAD VELMRTN 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 23 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.236 176.300 -0.106 0.000 0.893 23 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 23 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 24 N N 0.148 118.734 118.700 -0.189 0.000 2.524 24 N HA 0.510 5.248 4.740 -0.003 0.000 0.261 24 N C -1.931 173.472 175.510 -0.178 0.000 0.998 24 N CA -0.467 52.354 53.050 -0.381 0.000 0.915 24 N CB 2.849 40.730 38.487 -1.010 0.000 1.187 24 N HN -0.033 nan 8.380 nan 0.000 0.507 25 V N 1.341 121.298 119.914 0.071 0.000 2.482 25 V HA 0.771 4.889 4.120 -0.003 0.000 0.295 25 V C -0.450 175.847 176.094 0.338 0.000 1.026 25 V CA -0.804 61.633 62.300 0.229 0.000 0.856 25 V CB 1.413 33.324 31.823 0.148 0.000 1.001 25 V HN 0.706 nan 8.190 nan 0.000 0.424 26 A N 4.859 127.952 122.820 0.455 0.000 2.324 26 A HA 0.939 5.257 4.320 -0.003 0.000 0.330 26 A C -1.099 176.674 177.584 0.315 0.000 1.165 26 A CA -0.555 51.725 52.037 0.406 0.000 0.813 26 A CB 1.432 20.682 19.000 0.416 0.000 1.197 26 A HN 0.879 nan 8.150 nan 0.000 0.484 27 L N 2.860 124.231 121.223 0.247 0.000 2.325 27 L HA 0.694 5.032 4.340 -0.003 0.000 0.281 27 L C -1.179 175.804 176.870 0.188 0.000 1.004 27 L CA -0.162 54.788 54.840 0.183 0.000 0.823 27 L CB 1.020 43.121 42.059 0.070 0.000 1.236 27 L HN 0.572 nan 8.230 nan 0.000 0.415 28 I N 4.559 125.226 120.570 0.161 0.000 2.382 28 I HA 0.329 4.497 4.170 -0.003 0.000 0.286 28 I C 0.204 176.378 176.117 0.094 0.000 1.002 28 I CA -0.557 60.822 61.300 0.132 0.000 1.135 28 I CB 1.896 39.931 38.000 0.058 0.000 1.288 28 I HN 0.701 nan 8.210 nan 0.000 0.448 29 T N 1.545 116.147 114.554 0.081 0.000 2.910 29 T HA 0.501 4.849 4.350 -0.003 0.000 0.293 29 T C 1.047 175.792 174.700 0.076 0.000 1.015 29 T CA 0.215 62.358 62.100 0.071 0.000 1.094 29 T CB 1.566 70.468 68.868 0.058 0.000 0.968 29 T HN 1.045 nan 8.240 nan 0.000 0.521 30 G N 1.930 110.773 108.800 0.073 0.000 2.160 30 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.244 30 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.244 30 G C 0.532 175.460 174.900 0.047 0.000 1.022 30 G CA 0.246 45.388 45.100 0.070 0.000 0.741 30 G HN 0.986 nan 8.290 nan 0.000 0.508 31 I N 0.832 121.423 120.570 0.035 0.000 2.454 31 I HA -0.132 4.036 4.170 -0.003 0.000 0.254 31 I C 2.727 178.833 176.117 -0.019 0.000 1.156 31 I CA 2.350 63.653 61.300 0.005 0.000 1.433 31 I CB 0.055 38.058 38.000 0.004 0.000 1.082 31 I HN 0.433 nan 8.210 nan 0.000 0.432 32 T N -1.933 112.612 114.554 -0.015 0.000 3.088 32 T HA 0.174 4.522 4.350 -0.003 0.000 0.259 32 T C 1.094 175.779 174.700 -0.025 0.000 1.122 32 T CA 0.290 62.365 62.100 -0.041 0.000 1.095 32 T CB -0.659 68.177 68.868 -0.053 0.000 0.930 32 T HN 0.352 nan 8.240 nan 0.000 0.508 33 G N 0.340 109.143 108.800 0.005 0.000 2.563 33 G HA2 0.323 4.281 3.960 -0.003 0.000 0.283 33 G HA3 0.323 4.281 3.960 -0.003 0.000 0.283 33 G C 0.563 175.467 174.900 0.007 0.000 1.309 33 G CA -0.176 44.937 45.100 0.021 0.000 1.022 33 G HN 0.339 nan 8.290 nan 0.000 0.501 34 Q N -0.987 118.825 119.800 0.020 0.000 2.002 34 Q HA -0.174 4.164 4.340 -0.003 0.000 0.204 34 Q C 1.736 177.811 176.000 0.124 0.000 0.988 34 Q CA 2.265 58.093 55.803 0.042 0.000 0.843 34 Q CB -0.209 28.548 28.738 0.033 0.000 0.908 34 Q HN 0.553 nan 8.270 nan 0.000 0.420 35 D N -0.407 120.078 120.400 0.143 0.000 2.117 35 D HA -0.088 4.550 4.640 -0.003 0.000 0.198 35 D C 1.776 178.130 176.300 0.090 0.000 0.982 35 D CA 1.379 55.488 54.000 0.182 0.000 0.828 35 D CB -0.678 40.231 40.800 0.183 0.000 0.967 35 D HN 0.523 nan 8.370 nan 0.000 0.464 36 G N 0.537 109.361 108.800 0.041 0.000 2.422 36 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.218 36 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.218 36 G C 1.738 176.616 174.900 -0.037 0.000 1.146 36 G CA 1.569 46.663 45.100 -0.010 0.000 0.769 36 G HN 0.429 nan 8.290 nan 0.000 0.547 37 S N -0.234 115.431 115.700 -0.058 0.000 2.368 37 S HA -0.116 4.352 4.470 -0.003 0.000 0.224 37 S C 2.147 176.667 174.600 -0.134 0.000 1.029 37 S CA 1.256 59.379 58.200 -0.128 0.000 0.988 37 S CB -0.719 62.360 63.200 -0.202 0.000 0.838 37 S HN 0.464 nan 8.310 nan 0.000 0.462 38 Y N 1.080 121.388 120.300 0.012 0.000 2.263 38 Y HA 0.096 4.644 4.550 -0.003 0.000 0.292 38 Y C 2.460 178.350 175.900 -0.016 0.000 1.130 38 Y CA 0.804 58.916 58.100 0.021 0.000 1.179 38 Y CB -0.335 38.146 38.460 0.036 0.000 0.998 38 Y HN 0.288 nan 8.280 nan 0.000 0.532 39 L N 0.254 121.512 121.223 0.060 0.000 2.046 39 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 39 L C 2.367 179.186 176.870 -0.086 0.000 1.077 39 L CA 1.908 56.690 54.840 -0.097 0.000 0.747 39 L CB -0.990 40.899 42.059 -0.283 0.000 0.896 39 L HN 0.128 nan 8.230 nan 0.000 0.432 40 A N -0.622 122.149 122.820 -0.082 0.000 1.908 40 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 40 A C 2.162 179.708 177.584 -0.064 0.000 1.181 40 A CA 1.960 53.944 52.037 -0.088 0.000 0.627 40 A CB -0.666 18.279 19.000 -0.092 0.000 0.818 40 A HN 0.631 nan 8.150 nan 0.000 0.445 41 E N -1.494 118.694 120.200 -0.019 0.000 2.077 41 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 41 E C 1.780 178.378 176.600 -0.003 0.000 0.989 41 E CA 1.230 57.629 56.400 -0.001 0.000 0.800 41 E CB -0.290 29.453 29.700 0.072 0.000 0.746 41 E HN 0.708 nan 8.360 nan 0.000 0.452 42 F N 1.424 121.300 119.950 -0.124 0.000 2.126 42 F HA -0.185 4.340 4.527 -0.002 0.000 0.299 42 F C 1.875 177.486 175.800 -0.315 0.000 1.096 42 F CA 1.331 59.209 58.000 -0.203 0.000 1.255 42 F CB 0.027 38.893 39.000 -0.223 0.000 0.997 42 F HN -0.087 nan 8.300 nan 0.000 0.479 43 L N -0.509 120.604 121.223 -0.183 0.000 2.179 43 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 43 L C 2.364 179.129 176.870 -0.174 0.000 1.096 43 L CA 0.638 55.247 54.840 -0.385 0.000 0.779 43 L CB -0.609 41.182 42.059 -0.447 0.000 0.922 43 L HN 0.200 nan 8.230 nan 0.000 0.443 44 L N -0.299 120.858 121.223 -0.111 0.000 2.083 44 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 44 L C 2.722 179.543 176.870 -0.081 0.000 1.083 44 L CA 0.984 55.794 54.840 -0.051 0.000 0.752 44 L CB -0.489 41.534 42.059 -0.059 0.000 0.899 44 L HN 0.312 nan 8.230 nan 0.000 0.433 45 E N 1.075 121.176 120.200 -0.164 0.000 2.204 45 E HA -0.220 4.128 4.350 -0.003 0.000 0.195 45 E C 1.588 178.067 176.600 -0.202 0.000 0.990 45 E CA 1.196 57.482 56.400 -0.191 0.000 0.821 45 E CB 0.167 29.706 29.700 -0.268 0.000 0.750 45 E HN 0.449 nan 8.360 nan 0.000 0.477 46 K N -1.039 119.225 120.400 -0.227 0.000 2.404 46 K HA 0.097 4.415 4.320 -0.003 0.000 0.194 46 K C 0.829 177.457 176.600 0.047 0.000 1.023 46 K CA 0.471 56.682 56.287 -0.126 0.000 1.094 46 K CB 0.478 32.864 32.500 -0.190 0.000 0.841 46 K HN 0.234 nan 8.250 nan 0.000 0.523 47 G N 0.888 109.716 108.800 0.046 0.000 2.132 47 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.234 47 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.234 47 G C -0.301 174.653 174.900 0.089 0.000 0.989 47 G CA -0.297 44.829 45.100 0.044 0.000 0.676 47 G HN 0.188 nan 8.290 nan 0.000 0.522 48 Y N 0.952 121.238 120.300 -0.023 0.000 2.379 48 Y HA 0.432 4.980 4.550 -0.003 0.000 0.337 48 Y C 1.204 177.116 175.900 0.020 0.000 1.238 48 Y CA -0.136 57.981 58.100 0.027 0.000 1.405 48 Y CB 0.563 39.056 38.460 0.056 0.000 1.310 48 Y HN 0.261 nan 8.280 nan 0.000 0.569 49 E N 1.414 121.723 120.200 0.182 0.000 2.194 49 E HA 0.363 4.711 4.350 -0.003 0.000 0.284 49 E C -1.232 175.480 176.600 0.187 0.000 1.035 49 E CA -0.439 56.034 56.400 0.121 0.000 0.836 49 E CB 1.006 30.796 29.700 0.149 0.000 1.070 49 E HN 0.222 nan 8.360 nan 0.000 0.401 50 V N 4.847 124.790 119.914 0.049 0.000 2.417 50 V HA 0.222 4.340 4.120 -0.003 0.000 0.291 50 V C -0.228 175.826 176.094 -0.067 0.000 1.024 50 V CA -0.695 61.650 62.300 0.074 0.000 0.861 50 V CB 1.148 32.984 31.823 0.023 0.000 0.985 50 V HN 0.686 nan 8.190 nan 0.000 0.436 51 H N 2.549 121.695 119.070 0.126 0.000 2.524 51 H HA 0.683 5.237 4.556 -0.003 0.000 0.353 51 H C 0.088 175.500 175.328 0.140 0.000 1.136 51 H CA -0.306 55.845 56.048 0.172 0.000 1.193 51 H CB 2.588 32.482 29.762 0.220 0.000 1.558 51 H HN 0.823 nan 8.280 nan 0.000 0.515 52 G N 1.858 110.813 108.800 0.258 0.000 2.519 52 G HA2 0.523 4.481 3.960 -0.003 0.000 0.307 52 G HA3 0.523 4.481 3.960 -0.003 0.000 0.307 52 G C -0.721 174.294 174.900 0.191 0.000 1.266 52 G CA -0.651 44.545 45.100 0.160 0.000 0.970 52 G HN 0.499 nan 8.290 nan 0.000 0.481 53 I N 1.308 121.957 120.570 0.132 0.000 2.336 53 I HA 0.370 4.538 4.170 -0.003 0.000 0.292 53 I C -0.414 175.763 176.117 0.100 0.000 0.991 53 I CA -0.808 60.570 61.300 0.129 0.000 1.227 53 I CB 1.706 39.769 38.000 0.104 0.000 1.366 53 I HN -0.031 nan 8.210 nan 0.000 0.466 54 V N 6.624 126.601 119.914 0.104 0.000 2.680 54 V HA 0.432 4.550 4.120 -0.003 0.000 0.309 54 V C 0.274 176.493 176.094 0.208 0.000 1.052 54 V CA -0.893 61.467 62.300 0.100 0.000 0.908 54 V CB 2.161 33.993 31.823 0.015 0.000 1.001 54 V HN 0.675 nan 8.190 nan 0.000 0.431 55 R N 2.525 123.128 120.500 0.171 0.000 2.490 55 R HA 0.320 4.658 4.340 -0.003 0.000 0.280 55 R C 0.263 176.688 176.300 0.207 0.000 1.077 55 R CA -0.687 55.517 56.100 0.174 0.000 1.065 55 R CB 0.661 31.029 30.300 0.113 0.000 1.003 55 R HN 0.532 nan 8.270 nan 0.000 0.470 56 R N 1.652 122.200 120.500 0.080 0.000 2.537 56 R HA 0.063 4.401 4.340 -0.003 0.000 0.280 56 R C -0.698 175.586 176.300 -0.027 0.000 1.058 56 R CA 0.604 56.619 56.100 -0.142 0.000 1.057 56 R CB 0.903 31.015 30.300 -0.314 0.000 0.973 56 R HN 0.646 nan 8.270 nan 0.000 0.438 57 S N 0.935 116.632 115.700 -0.004 0.000 2.564 57 S HA 0.163 4.631 4.470 -0.003 0.000 0.274 57 S C 0.721 175.328 174.600 0.011 0.000 1.124 57 S CA -0.122 58.084 58.200 0.009 0.000 0.869 57 S CB 1.451 64.667 63.200 0.027 0.000 1.105 57 S HN 0.629 nan 8.310 nan 0.000 0.472 58 S N 2.038 117.744 115.700 0.009 0.000 2.515 58 S HA 0.207 4.675 4.470 -0.003 0.000 0.231 58 S C 0.581 175.209 174.600 0.046 0.000 0.987 58 S CA 0.235 58.446 58.200 0.018 0.000 0.936 58 S CB -0.256 62.950 63.200 0.008 0.000 0.766 58 S HN 0.520 nan 8.310 nan 0.000 0.528 59 S N 0.586 116.322 115.700 0.060 0.000 2.638 59 S HA 0.590 5.058 4.470 -0.003 0.000 0.302 59 S C -0.797 173.887 174.600 0.140 0.000 1.096 59 S CA -0.859 57.403 58.200 0.103 0.000 0.953 59 S CB 0.889 64.144 63.200 0.092 0.000 1.107 59 S HN 0.426 nan 8.310 nan 0.000 0.503 60 F N 3.650 123.620 119.950 0.034 0.000 2.608 60 F HA 0.176 4.701 4.527 -0.004 0.000 0.380 60 F C 0.928 176.750 175.800 0.037 0.000 1.083 60 F CA 0.170 58.193 58.000 0.038 0.000 1.266 60 F CB 0.407 39.423 39.000 0.026 0.000 1.076 60 F HN 0.657 nan 8.300 nan 0.000 0.574 61 N N 1.664 120.017 118.700 -0.579 0.000 2.232 61 N HA 0.011 4.749 4.740 -0.003 0.000 0.240 61 N C 0.012 175.189 175.510 -0.556 0.000 1.307 61 N CA 0.376 53.172 53.050 -0.422 0.000 0.859 61 N CB -0.558 37.840 38.487 -0.148 0.000 1.260 61 N HN 0.529 nan 8.380 nan 0.000 0.501 62 T N -4.103 109.839 114.554 -1.020 0.000 3.214 62 T HA 0.343 4.691 4.350 -0.003 0.000 0.264 62 T C 1.570 176.011 174.700 -0.433 0.000 1.012 62 T CA 0.058 61.809 62.100 -0.582 0.000 0.901 62 T CB 0.077 68.717 68.868 -0.379 0.000 1.070 62 T HN 0.114 nan 8.240 nan 0.000 0.561 63 G N 2.484 111.024 108.800 -0.434 0.000 2.475 63 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.220 63 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.220 63 G C 1.717 176.660 174.900 0.073 0.000 1.125 63 G CA 0.199 45.383 45.100 0.140 0.000 0.755 63 G HN 0.531 nan 8.290 nan 0.000 0.565 64 R N -0.001 120.488 120.500 -0.017 0.000 2.276 64 R HA 0.165 4.503 4.340 -0.003 0.000 0.203 64 R C 1.942 178.269 176.300 0.046 0.000 1.017 64 R CA 0.988 57.078 56.100 -0.017 0.000 1.010 64 R CB -0.097 30.160 30.300 -0.071 0.000 0.900 64 R HN 0.684 nan 8.270 nan 0.000 0.469 65 I N -2.490 118.082 120.570 0.003 0.000 4.240 65 I HA 0.136 4.304 4.170 -0.003 0.000 0.331 65 I C 1.430 177.459 176.117 -0.148 0.000 1.381 65 I CA -0.222 61.028 61.300 -0.083 0.000 1.136 65 I CB 0.236 38.152 38.000 -0.139 0.000 1.137 65 I HN -0.041 nan 8.210 nan 0.000 0.411 66 E N 2.549 122.750 120.200 0.001 0.000 2.160 66 E HA -0.311 4.037 4.350 -0.003 0.000 0.195 66 E C 1.780 178.188 176.600 -0.319 0.000 0.991 66 E CA 1.828 58.201 56.400 -0.046 0.000 0.810 66 E CB -0.789 29.012 29.700 0.169 0.000 0.742 66 E HN 0.769 nan 8.360 nan 0.000 0.466 67 H N 1.166 120.029 119.070 -0.345 0.000 2.545 67 H HA 0.007 4.561 4.556 -0.003 0.000 0.282 67 H C 1.684 176.659 175.328 -0.588 0.000 1.020 67 H CA 0.804 56.547 56.048 -0.509 0.000 1.243 67 H CB -0.328 29.282 29.762 -0.254 0.000 1.377 67 H HN 0.292 nan 8.280 nan 0.000 0.581 68 L N -0.569 120.145 121.223 -0.849 0.000 2.567 68 L HA 0.104 4.442 4.340 -0.003 0.000 0.225 68 L C -0.022 176.710 176.870 -0.230 0.000 1.119 68 L CA -0.254 54.270 54.840 -0.525 0.000 0.871 68 L CB -0.471 41.289 42.059 -0.499 0.000 1.036 68 L HN -0.018 nan 8.230 nan 0.000 0.459 80 M N 2.019 121.554 119.600 -0.108 0.000 2.311 80 M HA 0.377 4.855 4.480 -0.003 0.000 0.325 80 M C -1.408 174.782 176.300 -0.183 0.000 1.061 80 M CA -0.325 54.889 55.300 -0.144 0.000 0.957 80 M CB 1.609 34.144 32.600 -0.107 0.000 1.646 80 M HN -0.078 nan 8.290 nan 0.000 0.434 81 K N 5.070 125.309 120.400 -0.268 0.000 2.378 81 K HA 0.675 4.993 4.320 -0.003 0.000 0.252 81 K C -1.943 174.531 176.600 -0.211 0.000 0.931 81 K CA -0.623 55.506 56.287 -0.262 0.000 0.794 81 K CB 1.785 34.096 32.500 -0.315 0.000 1.181 81 K HN 0.724 nan 8.250 nan 0.000 0.425 82 L N 3.784 124.841 121.223 -0.277 0.000 2.325 82 L HA 0.485 4.823 4.340 -0.003 0.000 0.278 82 L C -0.847 175.774 176.870 -0.414 0.000 1.023 82 L CA -1.031 53.672 54.840 -0.229 0.000 0.811 82 L CB 1.529 43.464 42.059 -0.207 0.000 1.249 82 L HN 0.728 nan 8.230 nan 0.000 0.431 83 H N 0.706 119.735 119.070 -0.068 0.000 2.589 83 H HA 0.374 4.928 4.556 -0.003 0.000 0.351 83 H C -1.240 174.068 175.328 -0.033 0.000 1.074 83 H CA -0.447 55.575 56.048 -0.044 0.000 1.203 83 H CB 1.348 31.135 29.762 0.043 0.000 1.558 83 H HN 0.341 nan 8.280 nan 0.000 0.522 84 Y N 1.505 121.888 120.300 0.137 0.000 2.359 84 Y HA 0.449 4.997 4.550 -0.003 0.000 0.330 84 Y C 1.191 177.147 175.900 0.094 0.000 1.143 84 Y CA 0.496 58.650 58.100 0.091 0.000 1.318 84 Y CB 1.032 39.530 38.460 0.064 0.000 1.234 84 Y HN 0.859 nan 8.280 nan 0.000 0.522 85 G N 2.206 111.167 108.800 0.269 0.000 2.441 85 G HA2 0.313 4.271 3.960 -0.003 0.000 0.294 85 G HA3 0.313 4.271 3.960 -0.003 0.000 0.294 85 G C -2.407 172.571 174.900 0.130 0.000 1.393 85 G CA -0.680 44.518 45.100 0.165 0.000 0.796 85 G HN 0.446 nan 8.290 nan 0.000 0.494 86 D N -0.665 119.792 120.400 0.095 0.000 2.837 86 D HA 0.248 4.886 4.640 -0.003 0.000 0.220 86 D C 0.749 177.086 176.300 0.061 0.000 1.236 86 D CA -0.593 53.458 54.000 0.085 0.000 0.838 86 D CB 2.567 43.417 40.800 0.083 0.000 1.647 86 D HN 0.212 nan 8.370 nan 0.000 0.486 87 L N 1.723 122.976 121.223 0.049 0.000 2.622 87 L HA -0.042 4.296 4.340 -0.003 0.000 0.233 87 L C 1.995 178.868 176.870 0.004 0.000 1.156 87 L CA 1.070 55.926 54.840 0.027 0.000 0.866 87 L CB -0.186 41.885 42.059 0.019 0.000 0.980 87 L HN 0.465 nan 8.230 nan 0.000 0.448 88 T N -5.510 109.047 114.554 0.006 0.000 3.122 88 T HA 0.036 4.384 4.350 -0.003 0.000 0.250 88 T C 0.436 175.146 174.700 0.017 0.000 1.067 88 T CA -0.327 61.770 62.100 -0.004 0.000 0.966 88 T CB -0.004 68.861 68.868 -0.004 0.000 1.002 88 T HN 0.016 nan 8.240 nan 0.000 0.542 89 D N 1.682 122.099 120.400 0.028 0.000 2.454 89 D HA 0.263 4.901 4.640 -0.003 0.000 0.247 89 D C 1.235 177.553 176.300 0.029 0.000 1.129 89 D CA -0.140 53.878 54.000 0.030 0.000 0.877 89 D CB 1.886 42.709 40.800 0.039 0.000 1.082 89 D HN 0.252 nan 8.370 nan 0.000 0.537 90 S N 1.777 117.491 115.700 0.023 0.000 2.382 90 S HA -0.162 4.306 4.470 -0.003 0.000 0.228 90 S C 1.738 176.351 174.600 0.023 0.000 1.027 90 S CA 1.159 59.373 58.200 0.023 0.000 0.991 90 S CB -0.269 62.944 63.200 0.021 0.000 0.823 90 S HN 0.420 nan 8.310 nan 0.000 0.469 91 T N 2.514 117.082 114.554 0.023 0.000 2.720 91 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 91 T C 2.316 177.033 174.700 0.027 0.000 1.037 91 T CA 1.634 63.748 62.100 0.023 0.000 1.144 91 T CB -1.144 67.738 68.868 0.023 0.000 0.864 91 T HN 0.866 nan 8.240 nan 0.000 0.444 92 C N 1.702 121.022 119.300 0.035 0.000 2.422 92 C HA 0.083 4.541 4.460 -0.003 0.000 0.279 92 C C 2.517 177.526 174.990 0.032 0.000 1.305 92 C CA 0.113 59.157 59.018 0.044 0.000 1.757 92 C CB -1.783 25.995 27.740 0.063 0.000 1.962 92 C HN 0.505 nan 8.230 nan 0.000 0.499 93 L N 0.989 122.228 121.223 0.027 0.000 2.109 93 L HA -0.049 4.289 4.340 -0.003 0.000 0.207 93 L C 3.034 179.904 176.870 0.001 0.000 1.086 93 L CA 1.077 55.926 54.840 0.015 0.000 0.760 93 L CB -0.769 41.304 42.059 0.024 0.000 0.910 93 L HN 0.236 nan 8.230 nan 0.000 0.437 94 V N 0.493 120.410 119.914 0.006 0.000 2.343 94 V HA -0.312 3.806 4.120 -0.003 0.000 0.247 94 V C 2.640 178.729 176.094 -0.008 0.000 1.051 94 V CA 2.044 64.345 62.300 0.000 0.000 1.036 94 V CB -0.529 31.298 31.823 0.006 0.000 0.654 94 V HN 0.467 nan 8.190 nan 0.000 0.451 95 K N 0.114 120.514 120.400 -0.001 0.000 2.026 95 K HA -0.161 4.157 4.320 -0.003 0.000 0.208 95 K C 2.078 178.660 176.600 -0.030 0.000 1.048 95 K CA 1.856 58.142 56.287 -0.000 0.000 0.929 95 K CB -0.251 32.262 32.500 0.022 0.000 0.713 95 K HN 0.424 nan 8.250 nan 0.000 0.439 96 I N 0.886 121.423 120.570 -0.055 0.000 2.252 96 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 96 I C 2.241 178.248 176.117 -0.183 0.000 1.102 96 I CA 1.055 62.255 61.300 -0.166 0.000 1.385 96 I CB -0.138 37.747 38.000 -0.191 0.000 1.064 96 I HN 0.178 nan 8.210 nan 0.000 0.414 97 I N 0.719 121.226 120.570 -0.105 0.000 2.286 97 I HA -0.276 3.892 4.170 -0.003 0.000 0.248 97 I C 2.187 178.258 176.117 -0.078 0.000 1.115 97 I CA 1.050 62.297 61.300 -0.088 0.000 1.392 97 I CB -0.489 37.490 38.000 -0.035 0.000 1.065 97 I HN 0.298 nan 8.210 nan 0.000 0.418 98 N N 0.725 119.391 118.700 -0.056 0.000 2.120 98 N HA -0.237 4.501 4.740 -0.003 0.000 0.188 98 N C 1.787 177.268 175.510 -0.049 0.000 1.024 98 N CA 1.385 54.412 53.050 -0.039 0.000 0.852 98 N CB -0.199 38.276 38.487 -0.020 0.000 1.003 98 N HN 0.458 nan 8.380 nan 0.000 0.424 99 E N 0.296 120.457 120.200 -0.065 0.000 2.072 99 E HA -0.077 4.271 4.350 -0.003 0.000 0.191 99 E C 1.642 178.178 176.600 -0.106 0.000 0.985 99 E CA 0.811 57.178 56.400 -0.055 0.000 0.801 99 E CB 0.232 29.917 29.700 -0.026 0.000 0.750 99 E HN 0.031 nan 8.360 nan 0.000 0.452 100 V N 1.237 121.021 119.914 -0.217 0.000 2.535 100 V HA -0.121 3.997 4.120 -0.003 0.000 0.246 100 V C 0.488 176.466 176.094 -0.193 0.000 1.045 100 V CA 0.938 63.030 62.300 -0.348 0.000 1.058 100 V CB -0.378 31.122 31.823 -0.539 0.000 0.689 100 V HN 0.266 nan 8.190 nan 0.000 0.461 101 K N -0.372 119.960 120.400 -0.114 0.000 3.689 101 K HA -0.163 4.155 4.320 -0.003 0.000 0.276 101 K C -2.287 174.291 176.600 -0.035 0.000 0.932 101 K CA 0.497 56.752 56.287 -0.054 0.000 0.758 101 K CB -2.007 30.474 32.500 -0.032 0.000 1.500 101 K HN 0.470 nan 8.250 nan 0.000 0.448 102 P HA 0.041 nan 4.420 nan 0.000 0.274 102 P C 0.967 178.292 177.300 0.041 0.000 1.231 102 P CA 0.055 63.169 63.100 0.023 0.000 0.790 102 P CB 0.692 32.413 31.700 0.036 0.000 0.951 103 T N -1.877 112.719 114.554 0.070 0.000 3.051 103 T HA 0.140 4.488 4.350 -0.003 0.000 0.255 103 T C 0.373 175.107 174.700 0.057 0.000 1.085 103 T CA 0.375 62.504 62.100 0.049 0.000 1.109 103 T CB -0.027 68.865 68.868 0.040 0.000 0.921 103 T HN 0.464 nan 8.240 nan 0.000 0.488 104 E N 0.179 120.445 120.200 0.111 0.000 2.292 104 E HA 0.633 4.981 4.350 -0.003 0.000 0.272 104 E C -1.502 175.103 176.600 0.007 0.000 0.881 104 E CA -0.647 55.777 56.400 0.041 0.000 0.754 104 E CB 2.637 32.440 29.700 0.172 0.000 1.201 104 E HN 0.263 nan 8.360 nan 0.000 0.425 105 I N 2.708 123.170 120.570 -0.179 0.000 2.465 105 I HA 0.340 4.508 4.170 -0.003 0.000 0.291 105 I C -1.300 174.545 176.117 -0.452 0.000 1.014 105 I CA -0.798 60.387 61.300 -0.190 0.000 1.093 105 I CB 1.208 39.094 38.000 -0.190 0.000 1.267 105 I HN 0.484 nan 8.210 nan 0.000 0.431 106 Y N 4.171 124.382 120.300 -0.149 0.000 2.345 106 Y HA 0.273 4.821 4.550 -0.004 0.000 0.331 106 Y C 0.198 176.022 175.900 -0.126 0.000 0.959 106 Y CA -0.748 57.302 58.100 -0.084 0.000 1.204 106 Y CB 1.211 39.651 38.460 -0.032 0.000 1.135 106 Y HN 0.442 nan 8.280 nan 0.000 0.477 107 N N 4.445 123.075 118.700 -0.117 0.000 2.719 107 N HA 0.203 4.941 4.740 -0.003 0.000 0.243 107 N C -0.121 175.446 175.510 0.095 0.000 1.104 107 N CA 0.126 53.136 53.050 -0.068 0.000 0.981 107 N CB 0.215 38.617 38.487 -0.142 0.000 1.290 107 N HN 0.750 nan 8.380 nan 0.000 0.513 108 L N 0.508 121.811 121.223 0.134 0.000 2.585 108 L HA 0.385 4.723 4.340 -0.003 0.000 0.226 108 L C 1.343 178.286 176.870 0.122 0.000 1.113 108 L CA -0.392 54.541 54.840 0.155 0.000 0.876 108 L CB -0.144 42.003 42.059 0.146 0.000 1.072 108 L HN 0.408 nan 8.230 nan 0.000 0.468 109 G N 0.960 109.820 108.800 0.099 0.000 2.365 109 G HA2 0.482 4.440 3.960 -0.003 0.000 0.249 109 G HA3 0.482 4.440 3.960 -0.003 0.000 0.249 109 G C -0.329 174.633 174.900 0.103 0.000 1.288 109 G CA 0.569 45.727 45.100 0.096 0.000 0.887 109 G HN 0.307 nan 8.290 nan 0.000 0.524 110 A N 2.127 125.023 122.820 0.125 0.000 2.581 110 A HA 0.551 4.869 4.320 -0.003 0.000 0.294 110 A C -0.692 177.008 177.584 0.195 0.000 1.035 110 A CA -0.656 51.470 52.037 0.149 0.000 0.684 110 A CB 1.353 20.473 19.000 0.201 0.000 1.282 110 A HN 0.623 nan 8.150 nan 0.000 0.417 111 Q N 1.386 121.317 119.800 0.219 0.000 2.369 111 Q HA 0.305 4.642 4.340 -0.003 0.000 0.247 111 Q C 0.765 176.941 176.000 0.293 0.000 1.083 111 Q CA 0.677 56.648 55.803 0.281 0.000 0.905 111 Q CB 0.657 29.596 28.738 0.336 0.000 1.305 111 Q HN 1.106 nan 8.270 nan 0.000 0.465 112 S N 2.609 118.459 115.700 0.251 0.000 2.556 112 S HA 0.076 4.544 4.470 -0.003 0.000 0.216 112 S C 0.434 174.998 174.600 -0.061 0.000 0.970 112 S CA -0.257 58.027 58.200 0.139 0.000 0.912 112 S CB 0.067 63.367 63.200 0.167 0.000 0.790 112 S HN 0.632 nan 8.310 nan 0.000 0.504 113 H N 1.220 120.278 119.070 -0.020 0.000 2.517 113 H HA 0.415 4.969 4.556 -0.003 0.000 0.317 113 H C 0.939 176.167 175.328 -0.166 0.000 1.080 113 H CA -0.165 55.828 56.048 -0.092 0.000 1.301 113 H CB 1.840 31.474 29.762 -0.214 0.000 1.425 113 H HN 0.020 nan 8.280 nan 0.000 0.471 114 V N 5.440 125.109 119.914 -0.408 0.000 2.307 114 V HA -0.231 3.887 4.120 -0.003 0.000 0.245 114 V C 2.505 178.705 176.094 0.177 0.000 1.045 114 V CA 1.993 64.207 62.300 -0.142 0.000 1.024 114 V CB -0.313 31.448 31.823 -0.103 0.000 0.651 114 V HN 0.563 nan 8.190 nan 0.000 0.449 115 K N 0.822 121.362 120.400 0.234 0.000 2.026 115 K HA -0.109 4.209 4.320 -0.003 0.000 0.208 115 K C 1.795 178.654 176.600 0.432 0.000 1.048 115 K CA 1.772 58.319 56.287 0.432 0.000 0.929 115 K CB -0.683 32.056 32.500 0.398 0.000 0.713 115 K HN 0.449 nan 8.250 nan 0.000 0.439 116 I N 1.080 121.890 120.570 0.400 0.000 2.361 116 I HA -0.275 3.893 4.170 -0.003 0.000 0.251 116 I C 2.045 178.277 176.117 0.192 0.000 1.133 116 I CA 1.431 62.854 61.300 0.206 0.000 1.413 116 I CB -0.475 37.575 38.000 0.083 0.000 1.073 116 I HN 0.301 nan 8.210 nan 0.000 0.424 117 S N 0.828 116.631 115.700 0.172 0.000 2.442 117 S HA -0.155 4.313 4.470 -0.003 0.000 0.236 117 S C 1.834 176.416 174.600 -0.029 0.000 1.007 117 S CA 0.896 59.136 58.200 0.066 0.000 0.965 117 S CB -0.801 62.414 63.200 0.024 0.000 0.773 117 S HN 0.391 nan 8.310 nan 0.000 0.504 118 F N 1.945 121.958 119.950 0.104 0.000 2.234 118 F HA 0.091 4.616 4.527 -0.003 0.000 0.299 118 F C 1.906 177.745 175.800 0.066 0.000 1.087 118 F CA 1.068 59.117 58.000 0.081 0.000 1.340 118 F CB -0.081 38.963 39.000 0.073 0.000 1.031 118 F HN 0.232 nan 8.300 nan 0.000 0.500 119 D N -0.999 119.535 120.400 0.223 0.000 2.398 119 D HA 0.138 4.776 4.640 -0.003 0.000 0.210 119 D C 0.446 176.805 176.300 0.097 0.000 1.094 119 D CA 0.374 54.457 54.000 0.137 0.000 0.839 119 D CB 0.620 41.484 40.800 0.107 0.000 0.963 119 D HN 0.091 nan 8.370 nan 0.000 0.506 120 L N 0.311 121.598 121.223 0.106 0.000 3.083 120 L HA 0.448 4.786 4.340 -0.003 0.000 0.286 120 L C 1.210 178.155 176.870 0.126 0.000 1.307 120 L CA -0.201 54.709 54.840 0.116 0.000 0.897 120 L CB 0.305 42.439 42.059 0.124 0.000 1.306 120 L HN -0.147 nan 8.230 nan 0.000 0.569 121 A N -0.573 122.294 122.820 0.078 0.000 1.898 121 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 121 A C 2.086 179.692 177.584 0.036 0.000 1.181 121 A CA 1.662 53.719 52.037 0.034 0.000 0.620 121 A CB -0.132 18.872 19.000 0.007 0.000 0.819 121 A HN 0.624 nan 8.150 nan 0.000 0.442 122 E N -1.725 118.508 120.200 0.056 0.000 2.072 122 E HA -0.204 4.144 4.350 -0.003 0.000 0.190 122 E C 1.836 178.467 176.600 0.052 0.000 0.982 122 E CA 1.111 57.532 56.400 0.036 0.000 0.803 122 E CB -0.328 29.396 29.700 0.041 0.000 0.755 122 E HN 0.674 nan 8.360 nan 0.000 0.453 123 Y N 1.410 121.711 120.300 0.003 0.000 2.181 123 Y HA -0.184 4.364 4.550 -0.004 0.000 0.288 123 Y C 2.268 178.179 175.900 0.019 0.000 1.146 123 Y CA 2.181 60.288 58.100 0.011 0.000 1.164 123 Y CB -0.465 38.008 38.460 0.021 0.000 0.982 123 Y HN 0.008 nan 8.280 nan 0.000 0.515 124 T N 0.545 115.142 114.554 0.072 0.000 2.821 124 T HA -0.160 4.188 4.350 -0.003 0.000 0.267 124 T C 2.110 176.758 174.700 -0.086 0.000 1.046 124 T CA 1.325 63.434 62.100 0.014 0.000 1.139 124 T CB -0.689 68.246 68.868 0.112 0.000 0.871 124 T HN 0.492 nan 8.240 nan 0.000 0.454 125 A N 1.493 124.262 122.820 -0.085 0.000 1.902 125 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 125 A C 2.115 179.597 177.584 -0.169 0.000 1.181 125 A CA 1.966 53.928 52.037 -0.125 0.000 0.623 125 A CB -0.769 18.160 19.000 -0.118 0.000 0.818 125 A HN 0.454 nan 8.150 nan 0.000 0.443 126 D N -0.982 119.306 120.400 -0.186 0.000 2.178 126 D HA -0.076 4.562 4.640 -0.003 0.000 0.202 126 D C 1.739 177.908 176.300 -0.219 0.000 0.974 126 D CA 1.320 55.203 54.000 -0.195 0.000 0.841 126 D CB 0.110 40.808 40.800 -0.169 0.000 0.953 126 D HN 0.177 nan 8.370 nan 0.000 0.478 127 V N 0.168 119.891 119.914 -0.319 0.000 2.426 127 V HA -0.056 4.062 4.120 -0.003 0.000 0.242 127 V C 1.539 177.563 176.094 -0.116 0.000 1.036 127 V CA 1.467 63.608 62.300 -0.265 0.000 1.044 127 V CB -0.242 31.330 31.823 -0.417 0.000 0.688 127 V HN 0.070 nan 8.190 nan 0.000 0.462 128 D N 0.398 120.738 120.400 -0.099 0.000 2.213 128 D HA 0.022 4.660 4.640 -0.003 0.000 0.205 128 D C 1.936 178.228 176.300 -0.014 0.000 0.961 128 D CA 1.365 55.342 54.000 -0.039 0.000 0.853 128 D CB -0.145 40.624 40.800 -0.051 0.000 0.967 128 D HN 0.432 nan 8.370 nan 0.000 0.496 129 G N 0.154 108.937 108.800 -0.029 0.000 2.688 129 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.214 129 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.214 129 G C 1.621 176.580 174.900 0.097 0.000 1.211 129 G CA 0.187 45.338 45.100 0.086 0.000 0.853 129 G HN 0.147 nan 8.290 nan 0.000 0.591 130 V N 2.037 121.880 119.914 -0.118 0.000 2.490 130 V HA -0.039 4.079 4.120 -0.003 0.000 0.250 130 V C 3.098 179.204 176.094 0.019 0.000 1.061 130 V CA 1.894 64.152 62.300 -0.070 0.000 1.064 130 V CB -0.996 30.738 31.823 -0.148 0.000 0.670 130 V HN 0.431 nan 8.190 nan 0.000 0.461 131 G N -0.314 108.479 108.800 -0.012 0.000 2.432 131 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.219 131 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.219 131 G C 1.662 176.587 174.900 0.042 0.000 1.135 131 G CA 1.506 46.608 45.100 0.003 0.000 0.767 131 G HN 0.476 nan 8.290 nan 0.000 0.550 132 T N 0.959 115.555 114.554 0.069 0.000 2.821 132 T HA -0.098 4.250 4.350 -0.003 0.000 0.267 132 T C 2.229 176.923 174.700 -0.011 0.000 1.046 132 T CA 1.113 63.258 62.100 0.076 0.000 1.139 132 T CB -0.180 68.736 68.868 0.079 0.000 0.871 132 T HN 0.180 nan 8.240 nan 0.000 0.454 133 L N 1.542 122.797 121.223 0.054 0.000 2.046 133 L HA -0.032 4.306 4.340 -0.003 0.000 0.208 133 L C 2.391 179.234 176.870 -0.045 0.000 1.077 133 L CA 1.719 56.567 54.840 0.013 0.000 0.747 133 L CB -0.464 41.724 42.059 0.216 0.000 0.896 133 L HN 0.051 nan 8.230 nan 0.000 0.432 134 R N -0.815 119.690 120.500 0.009 0.000 2.081 134 R HA -0.160 4.178 4.340 -0.003 0.000 0.235 134 R C 2.241 178.531 176.300 -0.017 0.000 1.131 134 R CA 1.659 57.762 56.100 0.005 0.000 0.960 134 R CB -0.786 29.524 30.300 0.017 0.000 0.856 134 R HN 0.351 nan 8.270 nan 0.000 0.436 135 L N 1.099 122.322 121.223 -0.001 0.000 2.093 135 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 135 L C 2.055 178.903 176.870 -0.037 0.000 1.085 135 L CA 1.497 56.365 54.840 0.047 0.000 0.755 135 L CB -0.249 41.908 42.059 0.163 0.000 0.904 135 L HN 0.109 nan 8.230 nan 0.000 0.435 136 L N -1.009 120.032 121.223 -0.303 0.000 2.027 136 L HA -0.196 4.142 4.340 -0.003 0.000 0.206 136 L C 2.222 178.809 176.870 -0.471 0.000 1.074 136 L CA 1.303 55.699 54.840 -0.740 0.000 0.745 136 L CB -0.735 40.322 42.059 -1.669 0.000 0.898 136 L HN 0.247 nan 8.230 nan 0.000 0.433 137 D N -0.077 120.170 120.400 -0.255 0.000 2.178 137 D HA -0.131 4.507 4.640 -0.003 0.000 0.201 137 D C 2.146 178.451 176.300 0.009 0.000 0.980 137 D CA 1.325 55.344 54.000 0.031 0.000 0.842 137 D CB 0.203 41.062 40.800 0.099 0.000 0.948 137 D HN 0.321 nan 8.370 nan 0.000 0.472 138 A N 0.362 123.172 122.820 -0.016 0.000 1.898 138 A HA -0.104 4.214 4.320 -0.003 0.000 0.216 138 A C 2.530 180.117 177.584 0.006 0.000 1.181 138 A CA 0.861 52.900 52.037 0.003 0.000 0.620 138 A CB -0.647 18.359 19.000 0.010 0.000 0.819 138 A HN 0.130 nan 8.150 nan 0.000 0.442 139 V N 0.187 120.103 119.914 0.004 0.000 2.332 139 V HA -0.289 3.829 4.120 -0.003 0.000 0.248 139 V C 2.562 178.667 176.094 0.020 0.000 1.055 139 V CA 2.509 64.824 62.300 0.025 0.000 1.038 139 V CB -0.584 31.263 31.823 0.039 0.000 0.651 139 V HN 0.685 nan 8.190 nan 0.000 0.450 140 K N -0.494 119.920 120.400 0.022 0.000 2.025 140 K HA -0.161 4.157 4.320 -0.003 0.000 0.207 140 K C 2.199 178.789 176.600 -0.017 0.000 1.049 140 K CA 1.847 58.138 56.287 0.007 0.000 0.933 140 K CB -0.310 32.199 32.500 0.014 0.000 0.714 140 K HN 0.457 nan 8.250 nan 0.000 0.438 141 T N 0.215 114.765 114.554 -0.007 0.000 2.759 141 T HA -0.153 4.195 4.350 -0.003 0.000 0.269 141 T C 1.694 176.389 174.700 -0.008 0.000 1.042 141 T CA 1.286 63.380 62.100 -0.010 0.000 1.140 141 T CB -0.300 68.568 68.868 -0.001 0.000 0.864 141 T HN 0.349 nan 8.240 nan 0.000 0.455 142 C N 1.105 120.403 119.300 -0.003 0.000 2.539 142 C HA 0.413 4.871 4.460 -0.003 0.000 0.271 142 C C 2.141 177.130 174.990 -0.002 0.000 1.412 142 C CA -0.241 58.776 59.018 -0.003 0.000 1.729 142 C CB -1.612 26.127 27.740 -0.002 0.000 1.739 142 C HN 0.827 nan 8.230 nan 0.000 0.570 143 G N 0.782 109.580 108.800 -0.004 0.000 2.153 143 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.252 143 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.252 143 G C 0.358 175.263 174.900 0.008 0.000 0.994 143 G CA 0.285 45.383 45.100 -0.002 0.000 0.698 143 G HN 0.581 nan 8.290 nan 0.000 0.521 144 L N -0.418 120.815 121.223 0.017 0.000 2.818 144 L HA 0.397 4.735 4.340 -0.003 0.000 0.243 144 L C 2.281 179.180 176.870 0.049 0.000 1.185 144 L CA -0.421 54.437 54.840 0.029 0.000 0.988 144 L CB 0.029 42.106 42.059 0.030 0.000 1.292 144 L HN 0.221 nan 8.230 nan 0.000 0.519 145 I N 0.975 121.574 120.570 0.048 0.000 2.335 145 I HA -0.264 3.904 4.170 -0.003 0.000 0.251 145 I C 1.927 178.099 176.117 0.092 0.000 1.129 145 I CA 1.641 62.988 61.300 0.078 0.000 1.402 145 I CB -0.039 38.002 38.000 0.068 0.000 1.069 145 I HN 0.362 nan 8.210 nan 0.000 0.424 146 N N -0.970 117.771 118.700 0.069 0.000 2.325 146 N HA 0.041 4.779 4.740 -0.003 0.000 0.182 146 N C 1.686 177.232 175.510 0.060 0.000 1.088 146 N CA 1.031 54.123 53.050 0.071 0.000 0.879 146 N CB 0.228 38.748 38.487 0.054 0.000 0.983 146 N HN 0.453 nan 8.380 nan 0.000 0.471 147 S N -0.556 115.173 115.700 0.048 0.000 2.505 147 S HA 0.097 4.565 4.470 -0.003 0.000 0.216 147 S C 0.896 175.511 174.600 0.025 0.000 1.018 147 S CA -0.426 57.791 58.200 0.029 0.000 0.911 147 S CB -0.353 62.858 63.200 0.019 0.000 0.818 147 S HN 0.019 nan 8.310 nan 0.000 0.497 148 V N 0.035 119.981 119.914 0.053 0.000 2.863 148 V HA 0.636 4.754 4.120 -0.003 0.000 0.307 148 V C -0.721 175.420 176.094 0.079 0.000 1.061 148 V CA -1.025 61.310 62.300 0.058 0.000 1.024 148 V CB 1.125 33.002 31.823 0.091 0.000 1.049 148 V HN 0.215 nan 8.190 nan 0.000 0.471 149 K N 2.883 123.301 120.400 0.030 0.000 2.270 149 K HA 0.585 4.903 4.320 -0.003 0.000 0.255 149 K C -1.546 175.132 176.600 0.130 0.000 0.936 149 K CA -0.273 56.054 56.287 0.067 0.000 0.809 149 K CB 2.391 34.740 32.500 -0.251 0.000 1.131 149 K HN 0.752 nan 8.250 nan 0.000 0.427 150 F N 3.082 123.079 119.950 0.078 0.000 2.493 150 F HA 0.308 4.833 4.527 -0.003 0.000 0.329 150 F C -1.268 174.529 175.800 -0.004 0.000 1.126 150 F CA -0.903 57.089 58.000 -0.013 0.000 0.937 150 F CB 0.951 39.940 39.000 -0.017 0.000 1.146 150 F HN 0.499 nan 8.300 nan 0.000 0.442 151 Y N 5.803 125.870 120.300 -0.388 0.000 2.331 151 Y HA 0.460 5.008 4.550 -0.003 0.000 0.338 151 Y C -0.871 174.914 175.900 -0.191 0.000 0.992 151 Y CA -0.699 57.286 58.100 -0.192 0.000 1.121 151 Y CB 1.095 39.398 38.460 -0.262 0.000 1.184 151 Y HN 0.660 nan 8.280 nan 0.000 0.469 152 Q N 5.001 124.448 119.800 -0.588 0.000 2.271 152 Q HA 0.606 4.944 4.340 -0.003 0.000 0.258 152 Q C -1.101 174.516 176.000 -0.638 0.000 0.936 152 Q CA -0.547 55.039 55.803 -0.362 0.000 0.909 152 Q CB 1.634 30.307 28.738 -0.109 0.000 1.253 152 Q HN 0.802 nan 8.270 nan 0.000 0.440 153 A N 4.021 126.734 122.820 -0.178 0.000 2.981 153 A HA 0.363 4.681 4.320 -0.003 0.000 0.280 153 A C -0.021 177.557 177.584 -0.010 0.000 1.743 153 A CA -0.161 51.905 52.037 0.048 0.000 1.430 153 A CB -0.582 18.547 19.000 0.215 0.000 1.085 153 A HN 0.716 nan 8.150 nan 0.000 0.597 154 S N 0.005 115.652 115.700 -0.089 0.000 2.640 154 S HA 0.665 5.133 4.470 -0.003 0.000 0.262 154 S C 0.537 175.119 174.600 -0.029 0.000 1.232 154 S CA 0.196 58.345 58.200 -0.085 0.000 0.988 154 S CB 1.009 64.172 63.200 -0.062 0.000 1.034 154 S HN 0.910 nan 8.310 nan 0.000 0.569 155 T N -1.008 113.467 114.554 -0.131 0.000 2.886 155 T HA 0.277 4.625 4.350 -0.003 0.000 0.330 155 T C 0.827 175.356 174.700 -0.285 0.000 1.488 155 T CA -0.080 61.961 62.100 -0.099 0.000 1.054 155 T CB 0.714 69.585 68.868 0.005 0.000 1.348 155 T HN 0.511 nan 8.240 nan 0.000 0.489 156 S N 1.794 117.269 115.700 -0.376 0.000 2.469 156 S HA -0.068 4.400 4.470 -0.003 0.000 0.238 156 S C 1.410 175.832 174.600 -0.296 0.000 0.998 156 S CA 0.809 58.625 58.200 -0.641 0.000 0.957 156 S CB -0.322 61.892 63.200 -1.642 0.000 0.764 156 S HN 0.712 nan 8.310 nan 0.000 0.514 157 E N 1.673 121.769 120.200 -0.174 0.000 2.265 157 E HA 0.008 4.356 4.350 -0.003 0.000 0.196 157 E C 1.842 178.357 176.600 -0.142 0.000 0.996 157 E CA 0.525 56.895 56.400 -0.052 0.000 0.832 157 E CB -0.515 29.269 29.700 0.139 0.000 0.756 157 E HN 0.609 nan 8.360 nan 0.000 0.491 158 L N -0.492 120.499 121.223 -0.386 0.000 2.127 158 L HA -0.203 4.135 4.340 -0.003 0.000 0.211 158 L C 2.087 178.791 176.870 -0.276 0.000 1.089 158 L CA 1.217 55.702 54.840 -0.593 0.000 0.757 158 L CB -0.492 40.771 42.059 -1.328 0.000 0.899 158 L HN 0.209 nan 8.230 nan 0.000 0.434 159 Y N -0.426 119.920 120.300 0.077 0.000 2.395 159 Y HA -0.010 4.538 4.550 -0.003 0.000 0.293 159 Y C 2.238 178.233 175.900 0.158 0.000 1.123 159 Y CA 0.290 58.511 58.100 0.203 0.000 1.227 159 Y CB -0.546 38.014 38.460 0.166 0.000 1.012 159 Y HN 0.275 nan 8.280 nan 0.000 0.552 160 G N 1.027 109.956 108.800 0.216 0.000 2.699 160 G HA2 -0.465 3.493 3.960 -0.003 0.000 0.351 160 G HA3 -0.465 3.493 3.960 -0.003 0.000 0.351 160 G C 0.470 175.421 174.900 0.085 0.000 1.191 160 G CA 0.856 46.049 45.100 0.155 0.000 0.953 160 G HN 0.357 nan 8.290 nan 0.000 0.557 161 K N 1.546 121.933 120.400 -0.021 0.000 2.220 161 K HA 0.449 4.767 4.320 -0.003 0.000 0.283 161 K C 0.837 177.371 176.600 -0.110 0.000 1.098 161 K CA -0.081 56.072 56.287 -0.223 0.000 0.928 161 K CB 0.210 32.311 32.500 -0.666 0.000 1.214 161 K HN 0.777 nan 8.250 nan 0.000 0.442 162 V N 2.230 122.169 119.914 0.041 0.000 2.599 162 V HA -0.001 4.117 4.120 -0.003 0.000 0.300 162 V C 0.789 176.924 176.094 0.069 0.000 1.034 162 V CA -0.120 62.247 62.300 0.112 0.000 1.115 162 V CB 1.303 33.206 31.823 0.132 0.000 0.934 162 V HN 0.746 nan 8.190 nan 0.000 0.485 163 Q N 2.398 122.258 119.800 0.100 0.000 2.408 163 Q HA 0.293 4.631 4.340 -0.003 0.000 0.205 163 Q C 0.172 176.193 176.000 0.035 0.000 0.919 163 Q CA 0.654 56.503 55.803 0.076 0.000 0.932 163 Q CB 0.564 29.380 28.738 0.129 0.000 1.058 163 Q HN 0.981 nan 8.270 nan 0.000 0.517 164 E N -0.154 120.052 120.200 0.009 0.000 2.390 164 E HA 0.555 4.903 4.350 -0.003 0.000 0.277 164 E C -0.980 175.596 176.600 -0.040 0.000 0.939 164 E CA -0.489 55.897 56.400 -0.023 0.000 0.769 164 E CB 2.424 32.099 29.700 -0.042 0.000 1.251 164 E HN -0.077 nan 8.360 nan 0.000 0.450 165 I N 2.684 123.225 120.570 -0.047 0.000 2.512 165 I HA 0.314 4.482 4.170 -0.003 0.000 0.287 165 I C -2.135 173.940 176.117 -0.069 0.000 1.069 165 I CA -1.771 59.494 61.300 -0.059 0.000 1.056 165 I CB 1.858 39.820 38.000 -0.063 0.000 1.229 165 I HN 0.389 nan 8.210 nan 0.000 0.429 166 P HA 0.310 nan 4.420 nan 0.000 0.277 166 P C -1.304 175.918 177.300 -0.130 0.000 1.271 166 P CA -0.564 62.474 63.100 -0.105 0.000 0.795 166 P CB 0.752 32.379 31.700 -0.122 0.000 1.101 167 Q N -0.032 119.659 119.800 -0.180 0.000 2.241 167 Q HA 0.395 4.733 4.340 -0.003 0.000 0.254 167 Q C 0.260 176.125 176.000 -0.226 0.000 0.917 167 Q CA -0.172 55.431 55.803 -0.333 0.000 0.919 167 Q CB 1.449 29.759 28.738 -0.713 0.000 1.237 167 Q HN 0.373 nan 8.270 nan 0.000 0.434 168 K N 0.084 120.387 120.400 -0.162 0.000 2.197 168 K HA 0.491 4.809 4.320 -0.003 0.000 0.247 168 K C -0.143 176.526 176.600 0.115 0.000 1.077 168 K CA -0.864 55.425 56.287 0.002 0.000 0.882 168 K CB 0.678 33.173 32.500 -0.009 0.000 1.396 168 K HN 0.118 nan 8.250 nan 0.000 0.482 169 E N 0.486 120.761 120.200 0.126 0.000 2.118 169 E HA -0.164 4.184 4.350 -0.003 0.000 0.195 169 E C 1.467 178.099 176.600 0.054 0.000 0.992 169 E CA 2.417 58.900 56.400 0.138 0.000 0.804 169 E CB -0.429 29.298 29.700 0.045 0.000 0.741 169 E HN 0.790 nan 8.360 nan 0.000 0.458 170 T N -2.464 112.093 114.554 0.006 0.000 3.129 170 T HA 0.075 4.423 4.350 -0.003 0.000 0.251 170 T C 0.748 175.413 174.700 -0.058 0.000 1.117 170 T CA -0.109 61.968 62.100 -0.039 0.000 1.034 170 T CB -0.145 68.707 68.868 -0.028 0.000 0.968 170 T HN -0.155 nan 8.240 nan 0.000 0.526 171 T N 4.818 119.359 114.554 -0.022 0.000 2.870 171 T HA 0.309 4.657 4.350 -0.003 0.000 0.300 171 T C -2.488 172.189 174.700 -0.039 0.000 0.989 171 T CA -0.847 61.245 62.100 -0.014 0.000 1.139 171 T CB 0.820 69.637 68.868 -0.084 0.000 0.920 171 T HN 0.193 nan 8.240 nan 0.000 0.537 172 P HA 0.165 nan 4.420 nan 0.000 0.268 172 P C -0.442 176.887 177.300 0.049 0.000 1.205 172 P CA -0.329 62.713 63.100 -0.096 0.000 0.771 172 P CB 0.261 31.974 31.700 0.021 0.000 0.858 173 F N 1.983 122.014 119.950 0.135 0.000 2.410 173 F HA 0.301 4.826 4.527 -0.003 0.000 0.334 173 F C 0.558 176.451 175.800 0.154 0.000 1.134 173 F CA 0.000 58.040 58.000 0.066 0.000 1.227 173 F CB 0.102 39.038 39.000 -0.107 0.000 1.194 173 F HN 0.312 nan 8.300 nan 0.000 0.571 174 Y N 3.642 124.086 120.300 0.241 0.000 2.517 174 Y HA 0.266 4.814 4.550 -0.003 0.000 0.328 174 Y C -2.652 173.305 175.900 0.094 0.000 1.130 174 Y CA -2.301 55.885 58.100 0.144 0.000 1.280 174 Y CB 0.739 39.281 38.460 0.136 0.000 1.101 174 Y HN 0.335 nan 8.280 nan 0.000 0.610 175 P HA 0.121 nan 4.420 nan 0.000 0.269 175 P C -0.275 177.146 177.300 0.202 0.000 1.215 175 P CA 0.068 63.243 63.100 0.125 0.000 0.780 175 P CB 1.048 32.745 31.700 -0.005 0.000 0.898 176 R N 0.395 120.994 120.500 0.165 0.000 2.642 176 R HA 0.284 4.622 4.340 -0.003 0.000 0.435 176 R C 0.045 176.463 176.300 0.197 0.000 1.046 176 R CA -0.042 56.181 56.100 0.204 0.000 1.103 176 R CB 0.152 30.567 30.300 0.193 0.000 1.425 176 R HN 0.727 nan 8.270 nan 0.000 0.586 177 S N -2.272 113.455 115.700 0.045 0.000 2.611 177 S HA 0.334 4.802 4.470 -0.003 0.000 0.270 177 S C -2.768 171.677 174.600 -0.259 0.000 1.131 177 S CA -0.962 57.092 58.200 -0.244 0.000 0.826 177 S CB 2.380 65.409 63.200 -0.286 0.000 1.095 177 S HN -0.263 nan 8.310 nan 0.000 0.461 178 P HA -0.060 nan 4.420 nan 0.000 0.219 178 P C 1.089 178.323 177.300 -0.110 0.000 1.146 178 P CA 0.954 63.927 63.100 -0.210 0.000 0.808 178 P CB -0.164 31.405 31.700 -0.218 0.000 0.779 179 Y N 0.460 120.638 120.300 -0.205 0.000 2.163 179 Y HA -0.076 4.472 4.550 -0.004 0.000 0.288 179 Y C 2.404 178.248 175.900 -0.093 0.000 1.136 179 Y CA 2.071 60.108 58.100 -0.106 0.000 1.147 179 Y CB -1.074 37.343 38.460 -0.072 0.000 0.987 179 Y HN -0.136 nan 8.280 nan 0.000 0.509 180 G N -0.037 108.686 108.800 -0.130 0.000 2.418 180 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.217 180 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.217 180 G C 1.804 176.570 174.900 -0.224 0.000 1.158 180 G CA 0.937 45.902 45.100 -0.225 0.000 0.771 180 G HN 0.613 nan 8.290 nan 0.000 0.545 181 A N 1.141 123.878 122.820 -0.138 0.000 1.902 181 A HA 0.290 4.608 4.320 -0.003 0.000 0.217 181 A C 2.796 180.331 177.584 -0.080 0.000 1.181 181 A CA 2.186 54.171 52.037 -0.087 0.000 0.623 181 A CB -0.720 18.244 19.000 -0.060 0.000 0.818 181 A HN 0.747 nan 8.150 nan 0.000 0.443 182 A N -0.485 122.257 122.820 -0.130 0.000 1.930 182 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 182 A C 2.067 179.587 177.584 -0.106 0.000 1.175 182 A CA 1.638 53.614 52.037 -0.101 0.000 0.627 182 A CB -0.305 18.618 19.000 -0.127 0.000 0.815 182 A HN 0.327 nan 8.150 nan 0.000 0.443 183 K N -0.336 119.890 120.400 -0.291 0.000 2.211 183 K HA 0.038 4.356 4.320 -0.003 0.000 0.203 183 K C 1.837 178.315 176.600 -0.204 0.000 1.050 183 K CA 0.580 56.684 56.287 -0.305 0.000 0.945 183 K CB -0.463 31.708 32.500 -0.549 0.000 0.732 183 K HN 0.552 nan 8.250 nan 0.000 0.451 184 L N 0.082 121.196 121.223 -0.182 0.000 2.109 184 L HA -0.175 4.163 4.340 -0.003 0.000 0.207 184 L C 2.391 179.336 176.870 0.124 0.000 1.086 184 L CA 1.200 55.965 54.840 -0.125 0.000 0.760 184 L CB -0.315 41.694 42.059 -0.082 0.000 0.910 184 L HN 0.115 nan 8.230 nan 0.000 0.437 185 Y N 0.619 120.936 120.300 0.029 0.000 2.165 185 Y HA -0.292 4.256 4.550 -0.004 0.000 0.286 185 Y C 2.410 178.360 175.900 0.083 0.000 1.155 185 Y CA 1.854 60.006 58.100 0.087 0.000 1.164 185 Y CB -0.315 38.155 38.460 0.017 0.000 0.978 185 Y HN 0.208 nan 8.280 nan 0.000 0.513 186 A N -0.350 122.529 122.820 0.097 0.000 1.902 186 A HA -0.246 4.072 4.320 -0.003 0.000 0.217 186 A C 2.166 179.678 177.584 -0.121 0.000 1.181 186 A CA 1.612 53.643 52.037 -0.011 0.000 0.623 186 A CB -1.676 17.336 19.000 0.020 0.000 0.818 186 A HN 0.757 nan 8.150 nan 0.000 0.443 187 Y N -1.242 118.897 120.300 -0.267 0.000 2.114 187 Y HA -0.299 4.249 4.550 -0.003 0.000 0.282 187 Y C 2.064 177.708 175.900 -0.426 0.000 1.165 187 Y CA 2.212 60.065 58.100 -0.413 0.000 1.148 187 Y CB -0.322 37.766 38.460 -0.620 0.000 0.972 187 Y HN 0.465 nan 8.280 nan 0.000 0.504 188 W N -0.935 120.373 121.300 0.014 0.000 2.576 188 W HA -0.059 4.599 4.660 -0.003 0.000 0.270 188 W C 2.316 178.708 176.519 -0.211 0.000 1.255 188 W CA 0.099 57.416 57.345 -0.047 0.000 1.314 188 W CB -0.038 29.418 29.460 -0.006 0.000 1.101 188 W HN 0.049 nan 8.180 nan 0.000 0.595 189 I N 0.182 120.659 120.570 -0.155 0.000 2.394 189 I HA -0.183 3.985 4.170 -0.003 0.000 0.251 189 I C 1.801 177.896 176.117 -0.037 0.000 1.136 189 I CA 1.250 62.457 61.300 -0.156 0.000 1.425 189 I CB -0.770 36.990 38.000 -0.400 0.000 1.079 189 I HN -0.189 nan 8.210 nan 0.000 0.425 190 V N 0.468 120.268 119.914 -0.190 0.000 2.295 190 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 190 V C 2.657 178.633 176.094 -0.197 0.000 1.049 190 V CA 1.477 63.617 62.300 -0.265 0.000 1.024 190 V CB -0.484 31.133 31.823 -0.343 0.000 0.648 190 V HN 0.216 nan 8.190 nan 0.000 0.447 191 V N 0.514 120.278 119.914 -0.249 0.000 2.332 191 V HA -0.319 3.799 4.120 -0.003 0.000 0.248 191 V C 2.295 178.360 176.094 -0.048 0.000 1.055 191 V CA 2.488 64.680 62.300 -0.179 0.000 1.038 191 V CB -0.921 30.822 31.823 -0.134 0.000 0.651 191 V HN 0.678 nan 8.190 nan 0.000 0.450 192 N N -0.582 118.126 118.700 0.014 0.000 2.166 192 N HA -0.177 4.561 4.740 -0.003 0.000 0.186 192 N C 1.881 177.317 175.510 -0.123 0.000 1.019 192 N CA 1.424 54.446 53.050 -0.046 0.000 0.856 192 N CB -0.111 38.352 38.487 -0.039 0.000 0.993 192 N HN 0.428 nan 8.380 nan 0.000 0.426 193 F N 1.504 121.366 119.950 -0.146 0.000 2.234 193 F HA -0.005 4.520 4.527 -0.003 0.000 0.299 193 F C 2.730 178.471 175.800 -0.098 0.000 1.087 193 F CA 0.794 58.759 58.000 -0.060 0.000 1.340 193 F CB -0.276 38.684 39.000 -0.067 0.000 1.031 193 F HN 0.019 nan 8.300 nan 0.000 0.500 194 R N 0.641 121.154 120.500 0.021 0.000 2.066 194 R HA -0.155 4.183 4.340 -0.003 0.000 0.232 194 R C 1.993 178.238 176.300 -0.091 0.000 1.131 194 R CA 1.968 58.039 56.100 -0.049 0.000 0.955 194 R CB -0.255 29.971 30.300 -0.122 0.000 0.851 194 R HN 0.284 nan 8.270 nan 0.000 0.432 195 E N -0.398 119.724 120.200 -0.130 0.000 2.112 195 E HA -0.091 4.257 4.350 -0.003 0.000 0.190 195 E C 1.884 178.339 176.600 -0.242 0.000 0.979 195 E CA 0.917 57.225 56.400 -0.153 0.000 0.814 195 E CB 0.023 29.649 29.700 -0.124 0.000 0.762 195 E HN 0.467 nan 8.360 nan 0.000 0.460 196 A N 0.326 122.886 122.820 -0.432 0.000 1.930 196 A HA -0.087 4.231 4.320 -0.003 0.000 0.215 196 A C 1.256 178.387 177.584 -0.755 0.000 1.176 196 A CA 0.975 52.555 52.037 -0.762 0.000 0.632 196 A CB -0.295 17.886 19.000 -1.364 0.000 0.819 196 A HN 0.307 nan 8.150 nan 0.000 0.445 197 Y N -1.947 118.280 120.300 -0.121 0.000 2.588 197 Y HA 0.300 4.848 4.550 -0.003 0.000 0.247 197 Y C 0.756 176.643 175.900 -0.022 0.000 1.157 197 Y CA -0.119 57.935 58.100 -0.077 0.000 1.215 197 Y CB 0.107 38.512 38.460 -0.091 0.000 1.245 197 Y HN 0.447 nan 8.280 nan 0.000 0.534 198 N N 1.076 119.813 118.700 0.062 0.000 2.776 198 N HA -0.209 4.529 4.740 -0.003 0.000 0.250 198 N C -0.506 175.064 175.510 0.100 0.000 1.112 198 N CA -0.129 52.954 53.050 0.055 0.000 0.733 198 N CB -0.670 37.851 38.487 0.057 0.000 1.097 198 N HN 0.199 nan 8.380 nan 0.000 0.558 199 L N 1.379 122.678 121.223 0.127 0.000 2.455 199 L HA 0.281 4.619 4.340 -0.003 0.000 0.272 199 L C -0.114 176.832 176.870 0.127 0.000 1.174 199 L CA 0.129 55.057 54.840 0.148 0.000 0.869 199 L CB 0.158 42.310 42.059 0.156 0.000 1.130 199 L HN 0.126 nan 8.230 nan 0.000 0.474 200 F N 6.102 126.078 119.950 0.043 0.000 2.494 200 F HA 0.539 5.065 4.527 -0.003 0.000 0.351 200 F C 0.212 176.042 175.800 0.050 0.000 1.205 200 F CA 0.029 58.049 58.000 0.034 0.000 1.125 200 F CB -0.304 38.716 39.000 0.034 0.000 1.268 200 F HN 0.653 nan 8.300 nan 0.000 0.593 201 A N 5.540 128.350 122.820 -0.017 0.000 2.449 201 A HA 0.812 5.130 4.320 -0.003 0.000 0.302 201 A C -1.315 176.205 177.584 -0.106 0.000 1.048 201 A CA -0.310 51.758 52.037 0.052 0.000 0.708 201 A CB 1.547 20.493 19.000 -0.090 0.000 1.274 201 A HN 1.006 nan 8.150 nan 0.000 0.410 202 V N -0.381 119.518 119.914 -0.024 0.000 3.007 202 V HA 0.663 4.781 4.120 -0.003 0.000 0.311 202 V C -1.061 174.897 176.094 -0.226 0.000 1.120 202 V CA -1.134 61.094 62.300 -0.121 0.000 0.980 202 V CB 2.252 34.093 31.823 0.030 0.000 1.033 202 V HN 0.743 nan 8.190 nan 0.000 0.429 203 N N 2.402 120.931 118.700 -0.284 0.000 2.437 203 N HA 0.485 5.223 4.740 -0.003 0.000 0.259 203 N C 0.041 175.456 175.510 -0.158 0.000 0.983 203 N CA 0.098 52.947 53.050 -0.336 0.000 0.937 203 N CB 2.049 40.269 38.487 -0.445 0.000 1.122 203 N HN 1.192 nan 8.380 nan 0.000 0.499 204 G N 2.309 110.947 108.800 -0.271 0.000 2.338 204 G HA2 0.383 4.340 3.960 -0.003 0.000 0.295 204 G HA3 0.383 4.340 3.960 -0.003 0.000 0.295 204 G C 0.249 175.203 174.900 0.090 0.000 1.132 204 G CA -0.438 44.713 45.100 0.084 0.000 0.922 204 G HN 0.590 nan 8.290 nan 0.000 0.427 205 I N 3.545 124.212 120.570 0.161 0.000 2.257 205 I HA 0.117 4.285 4.170 -0.003 0.000 0.290 205 I C -0.471 175.796 176.117 0.251 0.000 1.137 205 I CA -0.459 60.942 61.300 0.167 0.000 1.255 205 I CB 0.461 38.617 38.000 0.258 0.000 1.485 205 I HN 0.094 nan 8.210 nan 0.000 0.534 206 L N 5.523 126.882 121.223 0.228 0.000 2.312 206 L HA 0.394 4.732 4.340 -0.003 0.000 0.281 206 L C -0.017 177.092 176.870 0.399 0.000 1.070 206 L CA 0.159 55.207 54.840 0.348 0.000 0.805 206 L CB 0.332 42.616 42.059 0.375 0.000 1.174 206 L HN 0.168 nan 8.230 nan 0.000 0.434 207 F N 1.098 121.276 119.950 0.381 0.000 2.375 207 F HA 0.251 4.776 4.527 -0.004 0.000 0.313 207 F C 0.961 177.026 175.800 0.443 0.000 1.176 207 F CA -0.678 57.535 58.000 0.356 0.000 1.142 207 F CB 0.222 39.400 39.000 0.298 0.000 1.275 207 F HN 0.455 nan 8.300 nan 0.000 0.544 208 N N 1.395 120.304 118.700 0.348 0.000 2.219 208 N HA -0.025 4.713 4.740 -0.003 0.000 0.263 208 N C -0.805 174.862 175.510 0.262 0.000 1.269 208 N CA 0.632 53.799 53.050 0.194 0.000 0.831 208 N CB -0.281 38.281 38.487 0.126 0.000 1.059 208 N HN 0.445 nan 8.380 nan 0.000 0.475 209 H N -0.445 118.623 119.070 -0.003 0.000 2.771 209 H HA 0.564 5.118 4.556 -0.003 0.000 0.361 209 H C -0.868 174.356 175.328 -0.174 0.000 1.108 209 H CA -0.812 55.096 56.048 -0.234 0.000 1.201 209 H CB 1.499 30.843 29.762 -0.696 0.000 1.681 209 H HN 0.408 nan 8.280 nan 0.000 0.534 210 E N 1.479 121.594 120.200 -0.142 0.000 2.440 210 E HA 0.632 4.980 4.350 -0.003 0.000 0.263 210 E C -0.405 175.976 176.600 -0.365 0.000 0.938 210 E CA -0.998 55.274 56.400 -0.214 0.000 0.831 210 E CB 2.294 31.884 29.700 -0.182 0.000 1.456 210 E HN 0.810 nan 8.360 nan 0.000 0.427 211 S N -2.121 113.393 115.700 -0.309 0.000 2.701 211 S HA 0.209 4.677 4.470 -0.003 0.000 0.267 211 S C -2.782 171.745 174.600 -0.122 0.000 1.034 211 S CA -0.831 57.138 58.200 -0.384 0.000 0.867 211 S CB 0.785 63.866 63.200 -0.198 0.000 1.123 211 S HN 0.165 nan 8.310 nan 0.000 0.470 212 P HA 0.162 nan 4.420 nan 0.000 0.234 212 P C 0.637 177.940 177.300 0.004 0.000 1.167 212 P CA 0.633 63.728 63.100 -0.009 0.000 0.763 212 P CB -0.085 31.630 31.700 0.024 0.000 0.835 213 R N -1.439 119.085 120.500 0.039 0.000 2.393 213 R HA 0.175 4.513 4.340 -0.003 0.000 0.244 213 R C 0.793 177.102 176.300 0.015 0.000 0.920 213 R CA -0.509 55.598 56.100 0.010 0.000 1.076 213 R CB 0.023 30.302 30.300 -0.035 0.000 1.119 213 R HN 0.003 nan 8.270 nan 0.000 0.524 214 R N 1.573 122.072 120.500 -0.001 0.000 2.679 214 R HA 0.054 4.392 4.340 -0.003 0.000 0.268 214 R C 0.138 176.485 176.300 0.078 0.000 1.044 214 R CA 0.237 56.328 56.100 -0.015 0.000 1.105 214 R CB 0.213 30.472 30.300 -0.068 0.000 0.989 214 R HN 0.158 nan 8.270 nan 0.000 0.447 215 G N 2.127 111.050 108.800 0.205 0.000 2.353 215 G HA2 0.244 4.202 3.960 -0.003 0.000 0.239 215 G HA3 0.244 4.202 3.960 -0.003 0.000 0.239 215 G C 0.741 175.794 174.900 0.255 0.000 1.295 215 G CA 0.016 45.307 45.100 0.319 0.000 0.884 215 G HN 0.874 nan 8.290 nan 0.000 0.537 216 A N 2.008 124.880 122.820 0.086 0.000 2.125 216 A HA -0.131 4.187 4.320 -0.003 0.000 0.219 216 A C 2.023 179.581 177.584 -0.044 0.000 1.156 216 A CA 1.573 53.613 52.037 0.006 0.000 0.671 216 A CB -0.321 18.663 19.000 -0.027 0.000 0.794 216 A HN 0.782 nan 8.150 nan 0.000 0.459 217 N N -1.820 116.815 118.700 -0.109 0.000 2.422 217 N HA 0.080 4.818 4.740 -0.003 0.000 0.181 217 N C -0.503 174.871 175.510 -0.225 0.000 1.080 217 N CA -0.311 52.591 53.050 -0.247 0.000 0.893 217 N CB 0.033 38.223 38.487 -0.495 0.000 0.973 217 N HN 0.392 nan 8.380 nan 0.000 0.456 218 F N -0.202 119.797 119.950 0.082 0.000 2.380 218 F HA 0.081 4.606 4.527 -0.003 0.000 0.325 218 F C 1.380 177.142 175.800 -0.062 0.000 1.136 218 F CA -0.435 57.586 58.000 0.035 0.000 1.171 218 F CB 0.934 39.919 39.000 -0.026 0.000 1.230 218 F HN -0.308 nan 8.300 nan 0.000 0.554 219 V N 1.451 121.417 119.914 0.086 0.000 2.490 219 V HA -0.247 3.871 4.120 -0.003 0.000 0.250 219 V C 2.083 178.010 176.094 -0.278 0.000 1.061 219 V CA 2.670 64.939 62.300 -0.052 0.000 1.064 219 V CB -0.616 31.225 31.823 0.029 0.000 0.670 219 V HN 1.057 nan 8.190 nan 0.000 0.461 220 T N -1.366 112.907 114.554 -0.468 0.000 2.737 220 T HA -0.234 4.114 4.350 -0.003 0.000 0.265 220 T C 1.987 176.397 174.700 -0.483 0.000 1.038 220 T CA 1.476 62.954 62.100 -1.037 0.000 1.144 220 T CB -0.490 67.712 68.868 -1.111 0.000 0.866 220 T HN 0.384 nan 8.240 nan 0.000 0.434 221 R N 1.582 121.944 120.500 -0.231 0.000 2.115 221 R HA 0.157 4.495 4.340 -0.003 0.000 0.226 221 R C 2.428 178.644 176.300 -0.140 0.000 1.100 221 R CA 1.398 57.424 56.100 -0.124 0.000 0.980 221 R CB -0.476 29.802 30.300 -0.035 0.000 0.875 221 R HN 0.568 nan 8.270 nan 0.000 0.445 222 K N -0.067 120.245 120.400 -0.147 0.000 2.026 222 K HA -0.105 4.213 4.320 -0.003 0.000 0.208 222 K C 1.647 178.071 176.600 -0.293 0.000 1.048 222 K CA 1.441 57.620 56.287 -0.179 0.000 0.929 222 K CB -0.047 32.374 32.500 -0.132 0.000 0.713 222 K HN 0.094 nan 8.250 nan 0.000 0.439 223 I N 1.645 122.083 120.570 -0.221 0.000 2.202 223 I HA -0.226 3.942 4.170 -0.003 0.000 0.242 223 I C 2.597 178.566 176.117 -0.247 0.000 1.091 223 I CA 1.653 62.829 61.300 -0.206 0.000 1.368 223 I CB -1.530 36.530 38.000 0.100 0.000 1.058 223 I HN 0.333 nan 8.210 nan 0.000 0.410 224 S N 1.143 116.775 115.700 -0.113 0.000 2.382 224 S HA -0.174 4.294 4.470 -0.003 0.000 0.228 224 S C 2.153 176.640 174.600 -0.190 0.000 1.027 224 S CA 0.843 58.972 58.200 -0.118 0.000 0.991 224 S CB -0.503 62.665 63.200 -0.054 0.000 0.823 224 S HN 0.381 nan 8.310 nan 0.000 0.469 225 R N 1.119 121.500 120.500 -0.198 0.000 2.075 225 R HA 0.061 4.399 4.340 -0.003 0.000 0.232 225 R C 2.732 178.881 176.300 -0.252 0.000 1.126 225 R CA 1.554 57.544 56.100 -0.183 0.000 0.963 225 R CB -0.538 29.672 30.300 -0.150 0.000 0.858 225 R HN 0.446 nan 8.270 nan 0.000 0.435 226 S N 0.234 115.673 115.700 -0.434 0.000 2.368 226 S HA -0.082 4.386 4.470 -0.003 0.000 0.224 226 S C 2.098 176.449 174.600 -0.415 0.000 1.029 226 S CA 1.077 58.941 58.200 -0.559 0.000 0.988 226 S CB -0.087 62.271 63.200 -1.403 0.000 0.838 226 S HN 0.057 nan 8.310 nan 0.000 0.462 227 V N 2.145 121.768 119.914 -0.484 0.000 2.343 227 V HA -0.194 3.924 4.120 -0.003 0.000 0.247 227 V C 2.669 178.634 176.094 -0.215 0.000 1.051 227 V CA 1.672 63.700 62.300 -0.454 0.000 1.036 227 V CB -1.229 30.219 31.823 -0.624 0.000 0.654 227 V HN 0.530 nan 8.190 nan 0.000 0.451 228 A N -0.143 122.578 122.820 -0.165 0.000 1.883 228 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 228 A C 2.284 179.878 177.584 0.017 0.000 1.186 228 A CA 2.140 54.152 52.037 -0.042 0.000 0.624 228 A CB -0.484 18.482 19.000 -0.056 0.000 0.822 228 A HN 0.551 nan 8.150 nan 0.000 0.444 229 K N -0.599 119.775 120.400 -0.042 0.000 2.097 229 K HA -0.067 4.251 4.320 -0.003 0.000 0.206 229 K C 1.802 178.407 176.600 0.009 0.000 1.049 229 K CA 1.468 57.745 56.287 -0.017 0.000 0.933 229 K CB -0.368 32.112 32.500 -0.033 0.000 0.717 229 K HN 0.554 nan 8.250 nan 0.000 0.442 230 I N 0.068 120.644 120.570 0.010 0.000 2.226 230 I HA -0.298 3.870 4.170 -0.003 0.000 0.245 230 I C 2.363 178.508 176.117 0.046 0.000 1.100 230 I CA 1.106 62.430 61.300 0.039 0.000 1.374 230 I CB -0.261 37.760 38.000 0.034 0.000 1.057 230 I HN 0.139 nan 8.210 nan 0.000 0.413 231 Y N 1.684 121.951 120.300 -0.056 0.000 2.165 231 Y HA -0.208 4.340 4.550 -0.003 0.000 0.286 231 Y C 2.095 177.981 175.900 -0.022 0.000 1.155 231 Y CA 1.618 59.696 58.100 -0.037 0.000 1.164 231 Y CB -0.280 38.150 38.460 -0.050 0.000 0.978 231 Y HN 0.053 nan 8.280 nan 0.000 0.513 232 L N -0.664 120.487 121.223 -0.121 0.000 2.554 232 L HA 0.160 4.498 4.340 -0.003 0.000 0.226 232 L C 1.791 178.582 176.870 -0.132 0.000 1.137 232 L CA 0.747 55.475 54.840 -0.186 0.000 0.863 232 L CB -0.578 41.451 42.059 -0.050 0.000 0.985 232 L HN 0.485 nan 8.230 nan 0.000 0.451 233 G N -0.130 108.622 108.800 -0.080 0.000 2.141 233 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.242 233 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.242 233 G C 0.694 175.589 174.900 -0.008 0.000 0.982 233 G CA 0.289 45.366 45.100 -0.037 0.000 0.662 233 G HN 0.457 nan 8.290 nan 0.000 0.527 234 Q N -1.376 118.421 119.800 -0.004 0.000 2.392 234 Q HA 0.544 4.882 4.340 -0.003 0.000 0.203 234 Q C 0.585 176.601 176.000 0.027 0.000 0.917 234 Q CA 0.642 56.448 55.803 0.006 0.000 0.939 234 Q CB 0.657 29.393 28.738 -0.003 0.000 1.063 234 Q HN 0.579 nan 8.270 nan 0.000 0.516 235 L N -1.319 119.933 121.223 0.048 0.000 2.540 235 L HA 0.240 4.578 4.340 -0.003 0.000 0.256 235 L C -0.427 176.523 176.870 0.133 0.000 1.001 235 L CA -0.171 54.719 54.840 0.084 0.000 0.843 235 L CB 1.894 43.998 42.059 0.076 0.000 1.436 235 L HN -0.233 nan 8.230 nan 0.000 0.410 236 E N 0.863 121.168 120.200 0.175 0.000 2.332 236 E HA 0.211 4.559 4.350 -0.003 0.000 0.202 236 E C -0.519 176.309 176.600 0.380 0.000 0.877 236 E CA 0.393 56.943 56.400 0.251 0.000 0.979 236 E CB 1.182 30.983 29.700 0.168 0.000 0.969 236 E HN 0.516 nan 8.360 nan 0.000 0.495 237 C N 0.364 119.851 119.300 0.311 0.000 3.173 237 C HA 0.695 5.153 4.460 -0.003 0.000 0.310 237 C C -1.722 173.510 174.990 0.403 0.000 1.306 237 C CA -0.806 58.417 59.018 0.341 0.000 1.426 237 C CB 0.741 28.588 27.740 0.178 0.000 1.800 237 C HN 0.305 nan 8.230 nan 0.000 0.470 238 F N 2.155 122.213 119.950 0.179 0.000 2.662 238 F HA 0.838 5.363 4.527 -0.003 0.000 0.312 238 F C -0.517 175.376 175.800 0.155 0.000 1.113 238 F CA -0.397 57.687 58.000 0.141 0.000 0.951 238 F CB 1.252 40.318 39.000 0.110 0.000 1.344 238 F HN 0.655 nan 8.300 nan 0.000 0.462 239 S N 2.070 117.889 115.700 0.198 0.000 2.532 239 S HA 0.862 5.330 4.470 -0.003 0.000 0.301 239 S C -1.217 173.437 174.600 0.091 0.000 1.083 239 S CA -0.674 57.591 58.200 0.107 0.000 1.025 239 S CB 1.794 65.147 63.200 0.256 0.000 1.056 239 S HN 0.837 nan 8.310 nan 0.000 0.494 240 L N 1.192 122.461 121.223 0.077 0.000 2.260 240 L HA 0.765 5.103 4.340 -0.003 0.000 0.265 240 L C 1.203 178.213 176.870 0.233 0.000 1.015 240 L CA -0.850 54.026 54.840 0.059 0.000 0.826 240 L CB 1.551 43.658 42.059 0.079 0.000 1.373 240 L HN 0.921 nan 8.230 nan 0.000 0.450 241 G N -0.784 108.115 108.800 0.166 0.000 3.198 241 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.203 241 G HA3 -0.003 3.955 3.960 -0.003 0.000 0.203 241 G C -0.275 174.501 174.900 -0.208 0.000 1.950 241 G CA -0.109 45.097 45.100 0.176 0.000 0.798 241 G HN 0.498 nan 8.290 nan 0.000 0.720 242 N N 1.294 119.594 118.700 -0.667 0.000 2.402 242 N HA 0.167 4.905 4.740 -0.003 0.000 0.259 242 N C 1.392 176.764 175.510 -0.230 0.000 1.167 242 N CA -0.058 52.611 53.050 -0.634 0.000 0.949 242 N CB 0.427 38.473 38.487 -0.735 0.000 1.212 242 N HN 0.256 nan 8.380 nan 0.000 0.493 243 L N 1.445 122.579 121.223 -0.147 0.000 2.275 243 L HA -0.054 4.284 4.340 -0.003 0.000 0.215 243 L C 0.757 177.580 176.870 -0.080 0.000 1.119 243 L CA 0.790 55.559 54.840 -0.118 0.000 0.790 243 L CB -0.063 41.829 42.059 -0.278 0.000 0.919 243 L HN 0.449 nan 8.230 nan 0.000 0.443 244 D N 0.490 120.843 120.400 -0.080 0.000 2.340 244 D HA 0.105 4.743 4.640 -0.003 0.000 0.220 244 D C 1.053 177.363 176.300 0.018 0.000 1.039 244 D CA 0.236 54.223 54.000 -0.022 0.000 0.866 244 D CB 0.126 40.919 40.800 -0.011 0.000 0.913 244 D HN 0.186 nan 8.370 nan 0.000 0.523 245 A N 0.985 123.792 122.820 -0.022 0.000 2.520 245 A HA 0.135 4.453 4.320 -0.003 0.000 0.235 245 A C 0.445 178.054 177.584 0.041 0.000 1.065 245 A CA 0.369 52.389 52.037 -0.028 0.000 0.764 245 A CB 0.367 19.333 19.000 -0.056 0.000 1.002 245 A HN -0.054 nan 8.150 nan 0.000 0.502 246 K N 1.472 121.896 120.400 0.040 0.000 2.324 246 K HA 0.595 4.913 4.320 -0.003 0.000 0.253 246 K C -0.623 175.877 176.600 -0.167 0.000 0.932 246 K CA -0.776 55.520 56.287 0.015 0.000 0.799 246 K CB 1.667 34.273 32.500 0.176 0.000 1.154 246 K HN 0.679 nan 8.250 nan 0.000 0.425 247 R N 1.111 121.328 120.500 -0.471 0.000 2.808 247 R HA 0.247 4.585 4.340 -0.003 0.000 0.272 247 R C -1.333 174.639 176.300 -0.548 0.000 0.995 247 R CA -0.897 54.771 56.100 -0.721 0.000 0.917 247 R CB 1.595 30.886 30.300 -1.682 0.000 1.217 247 R HN 0.644 nan 8.270 nan 0.000 0.471 248 D N 1.418 121.659 120.400 -0.264 0.000 2.443 248 D HA 0.177 4.815 4.640 -0.003 0.000 0.221 248 D C -0.757 175.618 176.300 0.125 0.000 1.097 248 D CA -0.167 53.846 54.000 0.021 0.000 0.865 248 D CB 0.525 41.408 40.800 0.138 0.000 1.034 248 D HN 0.230 nan 8.370 nan 0.000 0.511 249 W N 3.482 124.974 121.300 0.319 0.000 2.329 249 W HA 0.536 5.193 4.660 -0.003 0.000 0.312 249 W C 0.441 177.152 176.519 0.321 0.000 1.054 249 W CA -0.920 56.622 57.345 0.329 0.000 1.245 249 W CB 1.818 31.547 29.460 0.448 0.000 1.255 249 W HN 0.351 nan 8.180 nan 0.000 0.436 250 G N 1.546 110.600 108.800 0.423 0.000 2.932 250 G HA2 0.269 4.227 3.960 -0.003 0.000 0.283 250 G HA3 0.269 4.227 3.960 -0.003 0.000 0.283 250 G C -1.441 173.452 174.900 -0.011 0.000 1.336 250 G CA -0.518 44.734 45.100 0.252 0.000 1.056 250 G HN 0.431 nan 8.290 nan 0.000 0.522 251 H N 0.415 119.423 119.070 -0.102 0.000 2.517 251 H HA 0.471 5.025 4.556 -0.003 0.000 0.317 251 H C 1.314 176.485 175.328 -0.261 0.000 1.080 251 H CA 0.034 56.000 56.048 -0.136 0.000 1.301 251 H CB 1.710 31.430 29.762 -0.071 0.000 1.425 251 H HN 0.460 nan 8.280 nan 0.000 0.471 252 A N 5.165 127.902 122.820 -0.139 0.000 1.948 252 A HA -0.225 4.093 4.320 -0.003 0.000 0.220 252 A C 2.350 179.870 177.584 -0.107 0.000 1.177 252 A CA 1.966 53.969 52.037 -0.057 0.000 0.636 252 A CB -0.371 18.672 19.000 0.070 0.000 0.815 252 A HN 0.797 nan 8.150 nan 0.000 0.449 253 K N -0.639 119.648 120.400 -0.188 0.000 2.097 253 K HA -0.197 4.121 4.320 -0.003 0.000 0.206 253 K C 1.277 177.835 176.600 -0.070 0.000 1.049 253 K CA 1.656 57.715 56.287 -0.380 0.000 0.933 253 K CB -0.172 31.995 32.500 -0.555 0.000 0.717 253 K HN 0.395 nan 8.250 nan 0.000 0.442 254 D N -0.391 120.062 120.400 0.087 0.000 2.144 254 D HA -0.160 4.478 4.640 -0.003 0.000 0.199 254 D C 1.654 178.255 176.300 0.502 0.000 0.984 254 D CA 1.144 55.324 54.000 0.299 0.000 0.834 254 D CB -0.209 40.874 40.800 0.471 0.000 0.955 254 D HN 0.263 nan 8.370 nan 0.000 0.465 255 Y N 0.685 121.021 120.300 0.059 0.000 2.314 255 Y HA -0.078 4.469 4.550 -0.004 0.000 0.293 255 Y C 2.458 178.176 175.900 -0.302 0.000 1.129 255 Y CA 0.266 58.266 58.100 -0.166 0.000 1.201 255 Y CB -0.910 37.283 38.460 -0.444 0.000 0.999 255 Y HN -0.080 nan 8.280 nan 0.000 0.541 256 V N -1.574 118.272 119.914 -0.113 0.000 2.626 256 V HA -0.209 3.909 4.120 -0.003 0.000 0.252 256 V C 1.928 177.718 176.094 -0.506 0.000 1.067 256 V CA 1.977 64.100 62.300 -0.295 0.000 1.081 256 V CB -0.747 30.931 31.823 -0.242 0.000 0.686 256 V HN 0.368 nan 8.190 nan 0.000 0.468 257 E N 1.308 121.201 120.200 -0.512 0.000 2.110 257 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 257 E C 2.187 178.652 176.600 -0.225 0.000 0.988 257 E CA 1.503 57.498 56.400 -0.674 0.000 0.804 257 E CB -0.386 29.193 29.700 -0.202 0.000 0.745 257 E HN 0.705 nan 8.360 nan 0.000 0.458 258 A N 0.683 123.333 122.820 -0.284 0.000 1.972 258 A HA -0.181 4.137 4.320 -0.003 0.000 0.219 258 A C 2.156 179.556 177.584 -0.307 0.000 1.169 258 A CA 1.582 53.334 52.037 -0.475 0.000 0.635 258 A CB -0.475 17.825 19.000 -1.166 0.000 0.810 258 A HN 0.310 nan 8.150 nan 0.000 0.446 259 M N -2.511 116.888 119.600 -0.334 0.000 2.086 259 M HA -0.168 4.310 4.480 -0.003 0.000 0.261 259 M C 2.177 178.455 176.300 -0.037 0.000 1.067 259 M CA 1.985 57.039 55.300 -0.410 0.000 1.116 259 M CB -0.481 31.662 32.600 -0.761 0.000 1.348 259 M HN 0.727 nan 8.290 nan 0.000 0.407 260 W N 1.550 122.746 121.300 -0.175 0.000 2.358 260 W HA -0.127 4.531 4.660 -0.003 0.000 0.303 260 W C 1.805 178.359 176.519 0.057 0.000 1.208 260 W CA 1.306 58.673 57.345 0.038 0.000 1.274 260 W CB -0.312 29.155 29.460 0.013 0.000 1.138 260 W HN 0.035 nan 8.180 nan 0.000 0.515 261 L N 0.256 121.505 121.223 0.044 0.000 2.079 261 L HA -0.298 4.040 4.340 -0.003 0.000 0.210 261 L C 2.577 179.316 176.870 -0.217 0.000 1.081 261 L CA 1.694 56.430 54.840 -0.173 0.000 0.752 261 L CB -0.773 41.283 42.059 -0.005 0.000 0.896 261 L HN 0.075 nan 8.230 nan 0.000 0.433 262 M N -1.148 118.371 119.600 -0.135 0.000 2.213 262 M HA -0.210 4.268 4.480 -0.003 0.000 0.263 262 M C 1.803 178.191 176.300 0.147 0.000 1.062 262 M CA 1.387 56.684 55.300 -0.005 0.000 1.105 262 M CB -0.154 32.534 32.600 0.147 0.000 1.385 262 M HN 0.183 nan 8.290 nan 0.000 0.417 263 L N -0.102 121.139 121.223 0.030 0.000 2.492 263 L HA -0.071 4.267 4.340 -0.003 0.000 0.223 263 L C 2.118 178.826 176.870 -0.270 0.000 1.132 263 L CA 1.286 56.111 54.840 -0.025 0.000 0.850 263 L CB -0.620 41.369 42.059 -0.117 0.000 0.966 263 L HN 0.258 nan 8.230 nan 0.000 0.454 264 Q N -1.375 118.214 119.800 -0.351 0.000 2.408 264 Q HA 0.083 4.421 4.340 -0.003 0.000 0.205 264 Q C 0.644 176.557 176.000 -0.144 0.000 0.919 264 Q CA -0.092 55.483 55.803 -0.380 0.000 0.932 264 Q CB -0.428 27.916 28.738 -0.657 0.000 1.058 264 Q HN 0.368 nan 8.270 nan 0.000 0.517 265 N N 1.829 120.537 118.700 0.014 0.000 2.441 265 N HA -0.069 4.669 4.740 -0.003 0.000 0.251 265 N C 0.433 176.079 175.510 0.226 0.000 1.242 265 N CA 0.259 53.392 53.050 0.140 0.000 0.898 265 N CB 0.658 39.287 38.487 0.237 0.000 1.100 265 N HN -0.155 nan 8.380 nan 0.000 0.443 266 D N 0.648 121.150 120.400 0.170 0.000 2.178 266 D HA -0.052 4.586 4.640 -0.003 0.000 0.202 266 D C -0.178 176.296 176.300 0.290 0.000 0.974 266 D CA 1.394 55.503 54.000 0.181 0.000 0.841 266 D CB 0.169 41.033 40.800 0.108 0.000 0.953 266 D HN 0.533 nan 8.370 nan 0.000 0.478 267 E N -0.100 120.235 120.200 0.224 0.000 2.277 267 E HA 0.326 4.674 4.350 -0.003 0.000 0.266 267 E C -2.468 174.021 176.600 -0.185 0.000 0.901 267 E CA -2.184 54.257 56.400 0.068 0.000 0.782 267 E CB 2.139 31.839 29.700 0.000 0.000 1.228 267 E HN -0.037 nan 8.360 nan 0.000 0.424 268 P HA 0.247 nan 4.420 nan 0.000 0.286 268 P C -0.795 176.260 177.300 -0.408 0.000 1.321 268 P CA -0.055 62.453 63.100 -0.987 0.000 0.790 268 P CB 0.863 31.726 31.700 -1.394 0.000 0.897 269 E N 2.039 122.111 120.200 -0.214 0.000 2.336 269 E HA 0.354 4.702 4.350 -0.003 0.000 0.267 269 E C -0.813 175.627 176.600 -0.266 0.000 0.906 269 E CA -0.925 55.308 56.400 -0.278 0.000 0.781 269 E CB 1.596 31.048 29.700 -0.412 0.000 1.261 269 E HN 0.413 nan 8.360 nan 0.000 0.436 270 D N 1.008 121.185 120.400 -0.371 0.000 2.175 270 D HA 0.438 5.076 4.640 -0.003 0.000 0.248 270 D C -0.807 175.280 176.300 -0.354 0.000 1.047 270 D CA 0.100 53.975 54.000 -0.208 0.000 0.883 270 D CB 0.912 41.630 40.800 -0.137 0.000 1.180 270 D HN 0.187 nan 8.370 nan 0.000 0.438 271 F N -0.093 119.876 119.950 0.033 0.000 2.591 271 F HA 0.239 4.764 4.527 -0.003 0.000 0.309 271 F C 0.006 175.854 175.800 0.080 0.000 1.098 271 F CA -1.096 56.931 58.000 0.045 0.000 0.937 271 F CB 1.655 40.654 39.000 -0.002 0.000 1.250 271 F HN -0.057 nan 8.300 nan 0.000 0.447 272 V N 4.619 124.722 119.914 0.315 0.000 2.546 272 V HA 0.361 4.479 4.120 -0.003 0.000 0.284 272 V C -0.236 175.938 176.094 0.132 0.000 1.050 272 V CA -0.310 62.175 62.300 0.308 0.000 0.981 272 V CB 1.206 33.217 31.823 0.314 0.000 0.990 272 V HN 0.382 nan 8.190 nan 0.000 0.474 273 I N 4.180 124.779 120.570 0.048 0.000 2.447 273 I HA 0.836 5.004 4.170 -0.003 0.000 0.287 273 I C 0.109 176.113 176.117 -0.188 0.000 1.023 273 I CA -0.141 60.908 61.300 -0.418 0.000 1.083 273 I CB 1.257 38.752 38.000 -0.842 0.000 1.245 273 I HN 0.790 nan 8.210 nan 0.000 0.434 274 A N 4.007 126.779 122.820 -0.082 0.000 2.540 274 A HA 0.600 4.918 4.320 -0.003 0.000 0.291 274 A C 0.349 178.099 177.584 0.277 0.000 1.083 274 A CA 0.239 52.359 52.037 0.138 0.000 0.650 274 A CB 0.977 19.776 19.000 -0.334 0.000 1.292 274 A HN 0.661 nan 8.150 nan 0.000 0.435 275 T N -3.148 111.577 114.554 0.284 0.000 3.044 275 T HA 0.434 4.782 4.350 -0.003 0.000 0.255 275 T C 1.635 176.388 174.700 0.089 0.000 1.073 275 T CA 1.456 63.698 62.100 0.236 0.000 1.125 275 T CB 0.151 69.196 68.868 0.295 0.000 0.908 275 T HN 2.738 nan 8.240 nan 0.000 0.480 276 G N 1.163 109.957 108.800 -0.010 0.000 2.179 276 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.260 276 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.260 276 G C -0.198 174.680 174.900 -0.036 0.000 0.977 276 G CA 0.198 45.260 45.100 -0.064 0.000 0.641 276 G HN 0.618 nan 8.290 nan 0.000 0.533 277 E N -0.284 119.927 120.200 0.017 0.000 2.195 277 E HA 0.677 5.025 4.350 -0.003 0.000 0.271 277 E C -0.246 176.318 176.600 -0.060 0.000 0.923 277 E CA -0.644 55.753 56.400 -0.006 0.000 0.790 277 E CB 2.461 32.225 29.700 0.107 0.000 1.155 277 E HN 0.251 nan 8.360 nan 0.000 0.402 278 V N 2.713 122.479 119.914 -0.247 0.000 2.656 278 V HA 0.447 4.565 4.120 -0.003 0.000 0.307 278 V C -0.865 174.883 176.094 -0.576 0.000 1.051 278 V CA -0.772 61.366 62.300 -0.270 0.000 0.893 278 V CB 1.642 33.348 31.823 -0.195 0.000 0.999 278 V HN 0.644 nan 8.190 nan 0.000 0.426 279 H N 0.359 119.323 119.070 -0.176 0.000 2.946 279 H HA 0.704 5.258 4.556 -0.003 0.000 0.365 279 H C -0.088 175.300 175.328 0.100 0.000 1.197 279 H CA -0.498 55.492 56.048 -0.096 0.000 1.131 279 H CB 1.861 31.371 29.762 -0.420 0.000 1.849 279 H HN 0.760 nan 8.280 nan 0.000 0.555 280 S N -0.304 115.593 115.700 0.328 0.000 2.687 280 S HA 0.251 4.719 4.470 -0.003 0.000 0.283 280 S C 0.998 175.933 174.600 0.559 0.000 1.170 280 S CA -0.654 57.739 58.200 0.322 0.000 1.008 280 S CB 1.232 64.546 63.200 0.191 0.000 1.026 280 S HN 0.339 nan 8.310 nan 0.000 0.541 281 V N 1.597 121.793 119.914 0.470 0.000 2.332 281 V HA -0.163 3.955 4.120 -0.003 0.000 0.248 281 V C 2.906 179.241 176.094 0.401 0.000 1.055 281 V CA 2.326 64.915 62.300 0.481 0.000 1.038 281 V CB -1.100 30.889 31.823 0.277 0.000 0.651 281 V HN 0.972 nan 8.190 nan 0.000 0.450 282 R N 0.109 120.751 120.500 0.237 0.000 2.091 282 R HA -0.223 4.115 4.340 -0.003 0.000 0.238 282 R C 2.226 178.778 176.300 0.420 0.000 1.136 282 R CA 2.119 58.335 56.100 0.193 0.000 0.959 282 R CB -0.195 30.014 30.300 -0.151 0.000 0.856 282 R HN 0.641 nan 8.270 nan 0.000 0.437 283 E N -0.677 119.771 120.200 0.414 0.000 2.152 283 E HA -0.187 4.161 4.350 -0.003 0.000 0.192 283 E C 1.709 178.604 176.600 0.492 0.000 0.983 283 E CA 1.072 57.741 56.400 0.448 0.000 0.818 283 E CB -0.158 29.814 29.700 0.453 0.000 0.758 283 E HN 0.343 nan 8.360 nan 0.000 0.467 284 F N 1.029 121.240 119.950 0.435 0.000 2.134 284 F HA -0.228 4.297 4.527 -0.004 0.000 0.299 284 F C 2.153 178.082 175.800 0.214 0.000 1.097 284 F CA 0.963 59.123 58.000 0.267 0.000 1.264 284 F CB 0.020 39.045 39.000 0.041 0.000 1.001 284 F HN -0.191 nan 8.300 nan 0.000 0.479 285 V N 0.419 120.695 119.914 0.603 0.000 2.287 285 V HA -0.329 3.789 4.120 -0.003 0.000 0.248 285 V C 2.158 178.593 176.094 0.568 0.000 1.053 285 V CA 2.397 65.075 62.300 0.630 0.000 1.027 285 V CB -0.716 31.572 31.823 0.776 0.000 0.646 285 V HN 0.346 nan 8.190 nan 0.000 0.447 286 E N -0.082 120.422 120.200 0.506 0.000 2.058 286 E HA -0.253 4.095 4.350 -0.003 0.000 0.194 286 E C 2.313 179.050 176.600 0.227 0.000 0.997 286 E CA 1.468 58.088 56.400 0.367 0.000 0.801 286 E CB -0.194 29.717 29.700 0.351 0.000 0.746 286 E HN 0.561 nan 8.360 nan 0.000 0.450 287 K N 0.336 120.819 120.400 0.138 0.000 2.097 287 K HA -0.059 4.259 4.320 -0.003 0.000 0.205 287 K C 2.382 178.960 176.600 -0.036 0.000 1.050 287 K CA 1.129 57.405 56.287 -0.018 0.000 0.938 287 K CB -0.018 32.408 32.500 -0.124 0.000 0.718 287 K HN -0.056 nan 8.250 nan 0.000 0.442 288 S N 0.807 116.472 115.700 -0.059 0.000 2.356 288 S HA -0.094 4.374 4.470 -0.003 0.000 0.223 288 S C 1.713 176.261 174.600 -0.087 0.000 1.032 288 S CA 1.233 59.376 58.200 -0.096 0.000 1.005 288 S CB -0.307 62.807 63.200 -0.143 0.000 0.867 288 S HN 0.197 nan 8.310 nan 0.000 0.449 289 F N 0.994 120.964 119.950 0.034 0.000 2.171 289 F HA -0.057 4.469 4.527 -0.003 0.000 0.300 289 F C 2.045 177.821 175.800 -0.040 0.000 1.090 289 F CA 0.490 58.495 58.000 0.009 0.000 1.293 289 F CB -0.339 38.670 39.000 0.015 0.000 1.013 289 F HN 0.135 nan 8.300 nan 0.000 0.486 290 L N -0.305 120.968 121.223 0.083 0.000 2.079 290 L HA -0.262 4.076 4.340 -0.003 0.000 0.210 290 L C 2.117 178.869 176.870 -0.195 0.000 1.081 290 L CA 1.984 56.779 54.840 -0.076 0.000 0.752 290 L CB -0.929 41.024 42.059 -0.176 0.000 0.896 290 L HN 0.142 nan 8.230 nan 0.000 0.433 291 H N -1.247 117.783 119.070 -0.067 0.000 2.491 291 H HA 0.005 4.559 4.556 -0.003 0.000 0.290 291 H C 1.646 176.913 175.328 -0.103 0.000 1.050 291 H CA 1.490 57.484 56.048 -0.089 0.000 1.309 291 H CB -0.097 29.571 29.762 -0.157 0.000 1.392 291 H HN 0.504 nan 8.280 nan 0.000 0.554 292 I N -3.905 116.643 120.570 -0.035 0.000 3.891 292 I HA 0.416 4.584 4.170 -0.003 0.000 0.331 292 I C 1.087 177.232 176.117 0.046 0.000 1.406 292 I CA 0.308 61.548 61.300 -0.099 0.000 1.139 292 I CB 0.431 38.387 38.000 -0.074 0.000 1.056 292 I HN 0.161 nan 8.210 nan 0.000 0.399 293 G N 1.515 110.334 108.800 0.032 0.000 2.137 293 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.237 293 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.237 293 G C -0.078 174.870 174.900 0.080 0.000 1.002 293 G CA -0.087 45.046 45.100 0.055 0.000 0.702 293 G HN 0.547 nan 8.290 nan 0.000 0.515 294 K N -0.232 120.233 120.400 0.108 0.000 2.375 294 K HA 0.643 4.961 4.320 -0.003 0.000 0.249 294 K C -0.727 175.916 176.600 0.072 0.000 0.942 294 K CA -0.666 55.688 56.287 0.111 0.000 0.806 294 K CB 1.944 34.558 32.500 0.189 0.000 1.227 294 K HN 0.040 nan 8.250 nan 0.000 0.430 295 T N 2.709 117.264 114.554 0.001 0.000 2.770 295 T HA 0.371 4.719 4.350 -0.003 0.000 0.283 295 T C -0.136 174.475 174.700 -0.148 0.000 0.988 295 T CA -0.630 61.447 62.100 -0.040 0.000 0.957 295 T CB 0.376 69.226 68.868 -0.030 0.000 0.930 295 T HN 0.243 nan 8.240 nan 0.000 0.443 296 I N 4.032 124.465 120.570 -0.228 0.000 2.472 296 I HA 0.385 4.553 4.170 -0.003 0.000 0.290 296 I C -0.014 175.816 176.117 -0.479 0.000 1.016 296 I CA -0.550 60.459 61.300 -0.483 0.000 1.348 296 I CB 1.503 39.085 38.000 -0.697 0.000 1.417 296 I HN 0.301 nan 8.210 nan 0.000 0.521 297 V N 5.755 125.358 119.914 -0.518 0.000 2.531 297 V HA 0.343 4.461 4.120 -0.003 0.000 0.301 297 V C -0.823 175.024 176.094 -0.412 0.000 1.034 297 V CA -0.866 61.220 62.300 -0.358 0.000 0.865 297 V CB 1.493 33.216 31.823 -0.167 0.000 0.995 297 V HN 0.621 nan 8.190 nan 0.000 0.424 298 W N 2.267 123.561 121.300 -0.010 0.000 2.376 298 W HA 0.698 5.356 4.660 -0.004 0.000 0.322 298 W C 0.341 176.858 176.519 -0.003 0.000 1.160 298 W CA -0.251 57.091 57.345 -0.005 0.000 1.218 298 W CB 0.874 30.345 29.460 0.018 0.000 1.205 298 W HN 0.489 nan 8.180 nan 0.000 0.559 299 E N 1.243 121.585 120.200 0.237 0.000 2.356 299 E HA 0.583 4.931 4.350 -0.003 0.000 0.275 299 E C -0.003 176.675 176.600 0.129 0.000 0.904 299 E CA -0.696 55.786 56.400 0.138 0.000 0.757 299 E CB 2.212 31.951 29.700 0.065 0.000 1.232 299 E HN 0.667 nan 8.360 nan 0.000 0.442 300 G N 1.901 110.756 108.800 0.092 0.000 2.685 300 G HA2 -0.157 3.800 3.960 -0.003 0.000 0.387 300 G HA3 -0.157 3.800 3.960 -0.003 0.000 0.387 300 G C -1.151 173.791 174.900 0.071 0.000 1.324 300 G CA -0.770 44.373 45.100 0.072 0.000 0.878 300 G HN 0.386 nan 8.290 nan 0.000 0.527 301 K N 0.501 120.934 120.400 0.054 0.000 2.508 301 K HA 0.588 4.906 4.320 -0.003 0.000 0.260 301 K C 0.522 177.147 176.600 0.042 0.000 0.949 301 K CA -0.576 55.737 56.287 0.044 0.000 0.834 301 K CB 1.890 34.410 32.500 0.032 0.000 1.365 301 K HN 0.827 nan 8.250 nan 0.000 0.437 302 N N 1.508 120.235 118.700 0.047 0.000 1.175 302 N HA -0.263 4.475 4.740 -0.003 0.000 0.114 302 N C 0.745 176.290 175.510 0.060 0.000 0.804 302 N CA 1.639 54.721 53.050 0.053 0.000 0.858 302 N CB -0.664 37.830 38.487 0.012 0.000 1.032 302 N HN 0.931 nan 8.380 nan 0.000 0.617 303 E N 1.509 121.714 120.200 0.008 0.000 2.515 303 E HA -0.081 4.267 4.350 -0.003 0.000 0.201 303 E C 0.094 176.718 176.600 0.039 0.000 1.071 303 E CA 0.979 57.389 56.400 0.018 0.000 0.880 303 E CB -0.394 29.273 29.700 -0.056 0.000 0.828 303 E HN 0.377 nan 8.360 nan 0.000 0.540 304 N N 1.118 119.842 118.700 0.040 0.000 2.205 304 N HA 0.017 4.755 4.740 -0.003 0.000 0.201 304 N C -0.108 175.442 175.510 0.066 0.000 1.128 304 N CA -0.036 53.040 53.050 0.043 0.000 0.867 304 N CB 0.681 39.185 38.487 0.028 0.000 0.996 304 N HN 0.396 nan 8.380 nan 0.000 0.503 305 E N 1.364 121.616 120.200 0.088 0.000 2.383 305 E HA 0.238 4.586 4.350 -0.003 0.000 0.264 305 E C -0.444 176.258 176.600 0.170 0.000 1.050 305 E CA -0.371 56.106 56.400 0.128 0.000 0.896 305 E CB 0.919 30.689 29.700 0.117 0.000 0.982 305 E HN -0.044 nan 8.360 nan 0.000 0.424 306 V N 0.313 120.352 119.914 0.209 0.000 3.114 306 V HA 0.824 4.942 4.120 -0.003 0.000 0.308 306 V C -0.215 175.984 176.094 0.176 0.000 1.168 306 V CA -0.525 61.875 62.300 0.167 0.000 1.015 306 V CB 1.765 33.615 31.823 0.045 0.000 1.050 306 V HN 0.686 nan 8.190 nan 0.000 0.433 307 G N 1.804 110.556 108.800 -0.080 0.000 2.422 307 G HA2 0.677 4.635 3.960 -0.003 0.000 0.317 307 G HA3 0.677 4.635 3.960 -0.003 0.000 0.317 307 G C -0.782 173.837 174.900 -0.468 0.000 1.210 307 G CA -0.795 43.912 45.100 -0.655 0.000 0.930 307 G HN 0.961 nan 8.290 nan 0.000 0.468 308 R N 1.715 121.955 120.500 -0.434 0.000 2.711 308 R HA 0.453 4.791 4.340 -0.003 0.000 0.284 308 R C -0.336 175.773 176.300 -0.319 0.000 0.968 308 R CA -0.668 55.234 56.100 -0.330 0.000 0.924 308 R CB 1.719 31.890 30.300 -0.215 0.000 1.162 308 R HN 0.568 nan 8.270 nan 0.000 0.465 309 C N 4.344 123.491 119.300 -0.254 0.000 2.648 309 C HA 0.076 4.534 4.460 -0.003 0.000 0.415 309 C C 1.843 176.762 174.990 -0.117 0.000 1.366 309 C CA 0.073 59.013 59.018 -0.130 0.000 1.756 309 C CB -0.178 27.565 27.740 0.005 0.000 2.549 309 C HN 1.032 nan 8.230 nan 0.000 0.597 310 K N 3.037 123.376 120.400 -0.102 0.000 2.057 310 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 310 K C 1.943 178.518 176.600 -0.042 0.000 1.049 310 K CA 1.963 58.206 56.287 -0.073 0.000 0.931 310 K CB -0.025 32.439 32.500 -0.060 0.000 0.714 310 K HN 0.882 nan 8.250 nan 0.000 0.440 311 E N -0.705 119.481 120.200 -0.023 0.000 2.028 311 E HA -0.123 4.225 4.350 -0.003 0.000 0.190 311 E C 1.869 178.463 176.600 -0.010 0.000 0.984 311 E CA 1.763 58.158 56.400 -0.008 0.000 0.800 311 E CB 0.124 29.830 29.700 0.011 0.000 0.758 311 E HN 0.515 nan 8.360 nan 0.000 0.448 312 T N -3.433 111.116 114.554 -0.008 0.000 3.065 312 T HA 0.198 4.546 4.350 -0.003 0.000 0.252 312 T C 1.534 176.205 174.700 -0.048 0.000 1.099 312 T CA 0.665 62.756 62.100 -0.015 0.000 1.063 312 T CB 0.640 69.514 68.868 0.011 0.000 0.948 312 T HN 0.305 nan 8.240 nan 0.000 0.506 313 G N 1.617 110.373 108.800 -0.073 0.000 2.189 313 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.267 313 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.267 313 G C 0.053 174.862 174.900 -0.151 0.000 0.975 313 G CA 0.432 45.473 45.100 -0.099 0.000 0.644 313 G HN 0.681 nan 8.290 nan 0.000 0.537 314 K N 0.038 120.316 120.400 -0.202 0.000 2.295 314 K HA 0.438 4.756 4.320 -0.003 0.000 0.270 314 K C 0.586 176.880 176.600 -0.509 0.000 1.011 314 K CA -0.407 55.684 56.287 -0.327 0.000 0.953 314 K CB 1.393 33.665 32.500 -0.381 0.000 0.956 314 K HN 0.029 nan 8.250 nan 0.000 0.477 315 V N 4.557 124.241 119.914 -0.383 0.000 2.432 315 V HA 0.032 4.150 4.120 -0.003 0.000 0.271 315 V C 0.638 176.520 176.094 -0.353 0.000 1.046 315 V CA -0.121 61.992 62.300 -0.311 0.000 0.945 315 V CB 0.802 32.537 31.823 -0.146 0.000 0.992 315 V HN 0.795 nan 8.190 nan 0.000 0.471 316 H N 2.852 121.845 119.070 -0.128 0.000 3.046 316 H HA 0.373 4.927 4.556 -0.003 0.000 0.262 316 H C -0.233 175.054 175.328 -0.067 0.000 1.044 316 H CA 0.370 56.402 56.048 -0.027 0.000 1.209 316 H CB 1.551 31.271 29.762 -0.070 0.000 1.507 316 H HN 0.391 nan 8.280 nan 0.000 0.507 317 V N 2.095 121.942 119.914 -0.111 0.000 2.623 317 V HA 0.355 4.473 4.120 -0.003 0.000 0.304 317 V C 0.126 176.173 176.094 -0.079 0.000 1.054 317 V CA -0.742 61.404 62.300 -0.258 0.000 0.882 317 V CB 2.087 33.789 31.823 -0.200 0.000 1.002 317 V HN 0.354 nan 8.190 nan 0.000 0.424 318 T N 1.277 115.793 114.554 -0.063 0.000 2.910 318 T HA 0.861 5.209 4.350 -0.003 0.000 0.287 318 T C -0.783 173.969 174.700 0.087 0.000 1.050 318 T CA -0.868 61.259 62.100 0.045 0.000 1.011 318 T CB 2.070 70.970 68.868 0.053 0.000 1.195 318 T HN 0.331 nan 8.240 nan 0.000 0.540 319 V N 1.258 121.249 119.914 0.128 0.000 2.555 319 V HA 0.648 4.766 4.120 -0.003 0.000 0.302 319 V C -1.001 175.205 176.094 0.187 0.000 1.038 319 V CA -0.631 61.780 62.300 0.184 0.000 0.887 319 V CB 1.717 33.654 31.823 0.189 0.000 0.991 319 V HN 1.058 nan 8.190 nan 0.000 0.434 320 D N 2.909 123.470 120.400 0.268 0.000 2.696 320 D HA 0.366 5.004 4.640 -0.003 0.000 0.251 320 D C 0.756 177.145 176.300 0.149 0.000 1.188 320 D CA -0.493 53.602 54.000 0.158 0.000 0.876 320 D CB 2.165 43.047 40.800 0.137 0.000 1.334 320 D HN 0.361 nan 8.370 nan 0.000 0.540 321 L N 3.448 124.653 121.223 -0.029 0.000 2.263 321 L HA -0.194 4.144 4.340 -0.003 0.000 0.216 321 L C 2.372 179.209 176.870 -0.055 0.000 1.111 321 L CA 1.034 55.772 54.840 -0.170 0.000 0.773 321 L CB -0.376 41.505 42.059 -0.297 0.000 0.906 321 L HN 0.465 nan 8.230 nan 0.000 0.439 322 K N -0.281 120.030 120.400 -0.149 0.000 2.362 322 K HA -0.191 4.127 4.320 -0.003 0.000 0.200 322 K C 1.410 177.851 176.600 -0.265 0.000 1.046 322 K CA 1.433 57.570 56.287 -0.250 0.000 0.952 322 K CB -0.333 31.941 32.500 -0.378 0.000 0.753 322 K HN 0.324 nan 8.250 nan 0.000 0.466 323 Y N -0.106 120.288 120.300 0.157 0.000 2.490 323 Y HA 0.110 4.658 4.550 -0.003 0.000 0.281 323 Y C 0.282 176.272 175.900 0.151 0.000 1.174 323 Y CA -0.865 57.320 58.100 0.141 0.000 1.295 323 Y CB 0.121 38.657 38.460 0.128 0.000 1.062 323 Y HN -0.090 nan 8.280 nan 0.000 0.522 324 Y N 0.692 121.030 120.300 0.064 0.000 2.299 324 Y HA 0.319 4.867 4.550 -0.003 0.000 0.335 324 Y C 0.379 176.235 175.900 -0.074 0.000 1.287 324 Y CA -0.825 57.278 58.100 0.004 0.000 1.424 324 Y CB 0.504 38.944 38.460 -0.033 0.000 1.326 324 Y HN -0.116 nan 8.280 nan 0.000 0.567 325 R N 1.345 121.854 120.500 0.014 0.000 2.589 325 R HA 0.360 4.698 4.340 -0.003 0.000 0.293 325 R C -1.796 174.351 176.300 -0.256 0.000 0.963 325 R CA -1.713 54.244 56.100 -0.238 0.000 0.905 325 R CB 0.621 30.835 30.300 -0.142 0.000 1.144 325 R HN 0.324 nan 8.270 nan 0.000 0.459 326 P HA -0.122 nan 4.420 nan 0.000 0.216 326 P C -0.287 176.950 177.300 -0.105 0.000 1.153 326 P CA 1.319 64.252 63.100 -0.277 0.000 0.858 326 P CB 0.301 31.778 31.700 -0.373 0.000 0.789 327 T N -2.639 111.878 114.554 -0.061 0.000 3.068 327 T HA 0.459 4.807 4.350 -0.003 0.000 0.364 327 T C -0.500 174.253 174.700 0.089 0.000 1.161 327 T CA -0.871 61.278 62.100 0.081 0.000 1.155 327 T CB 1.249 70.240 68.868 0.205 0.000 1.060 327 T HN -0.186 nan 8.240 nan 0.000 0.513 328 E N 1.979 122.185 120.200 0.009 0.000 2.392 328 E HA 0.372 4.720 4.350 -0.003 0.000 0.259 328 E C -0.700 175.868 176.600 -0.052 0.000 1.108 328 E CA -0.569 55.815 56.400 -0.028 0.000 0.916 328 E CB 0.830 30.476 29.700 -0.090 0.000 0.989 328 E HN 0.465 nan 8.360 nan 0.000 0.432 329 V N 5.135 125.010 119.914 -0.065 0.000 2.277 329 V HA 0.102 4.220 4.120 -0.003 0.000 0.269 329 V C 0.170 176.134 176.094 -0.216 0.000 1.036 329 V CA -0.391 61.854 62.300 -0.092 0.000 0.821 329 V CB 1.085 32.900 31.823 -0.013 0.000 1.052 329 V HN 0.716 nan 8.190 nan 0.000 0.462 330 D N 3.947 124.084 120.400 -0.439 0.000 2.224 330 D HA 0.030 4.668 4.640 -0.003 0.000 0.205 330 D C 0.024 175.858 176.300 -0.777 0.000 0.965 330 D CA 1.612 55.103 54.000 -0.849 0.000 0.852 330 D CB 0.244 40.054 40.800 -1.651 0.000 0.947 330 D HN 0.527 nan 8.370 nan 0.000 0.494 331 F N -0.443 119.491 119.950 -0.026 0.000 2.635 331 F HA 0.433 4.958 4.527 -0.003 0.000 0.314 331 F C -0.681 175.123 175.800 0.005 0.000 1.119 331 F CA -1.054 56.926 58.000 -0.033 0.000 1.000 331 F CB 1.591 40.571 39.000 -0.034 0.000 1.278 331 F HN -0.406 nan 8.300 nan 0.000 0.446 332 L N 2.605 123.950 121.223 0.204 0.000 2.431 332 L HA 0.656 4.994 4.340 -0.003 0.000 0.266 332 L C -1.229 175.773 176.870 0.219 0.000 0.978 332 L CA -0.603 54.397 54.840 0.267 0.000 0.822 332 L CB 2.706 44.930 42.059 0.275 0.000 1.310 332 L HN 0.728 nan 8.230 nan 0.000 0.409 333 Q N 1.509 121.429 119.800 0.200 0.000 2.334 333 Q HA 0.491 4.829 4.340 -0.003 0.000 0.249 333 Q C -1.032 174.766 176.000 -0.337 0.000 0.909 333 Q CA -0.454 55.306 55.803 -0.071 0.000 0.823 333 Q CB 2.210 30.902 28.738 -0.077 0.000 1.353 333 Q HN 0.817 nan 8.270 nan 0.000 0.433 334 G N 1.806 110.063 108.800 -0.905 0.000 2.400 334 G HA2 0.328 4.286 3.960 -0.003 0.000 0.301 334 G HA3 0.328 4.286 3.960 -0.003 0.000 0.301 334 G C -0.984 173.626 174.900 -0.482 0.000 1.154 334 G CA -0.184 44.174 45.100 -1.238 0.000 0.852 334 G HN 0.579 nan 8.290 nan 0.000 0.511 335 D N 0.649 120.876 120.400 -0.288 0.000 2.460 335 D HA 0.161 4.799 4.640 -0.003 0.000 0.232 335 D C 1.030 177.308 176.300 -0.037 0.000 1.079 335 D CA -0.832 53.095 54.000 -0.121 0.000 0.864 335 D CB 0.594 41.346 40.800 -0.080 0.000 1.048 335 D HN 0.348 nan 8.370 nan 0.000 0.523 336 C N 2.304 121.610 119.300 0.009 0.000 2.435 336 C HA 0.313 4.771 4.460 -0.003 0.000 0.326 336 C C 1.782 176.854 174.990 0.136 0.000 1.328 336 C CA -0.444 58.634 59.018 0.100 0.000 1.741 336 C CB -1.580 26.261 27.740 0.168 0.000 1.998 336 C HN 0.530 nan 8.230 nan 0.000 0.585 337 T N 1.332 115.940 114.554 0.090 0.000 2.665 337 T HA -0.244 4.104 4.350 -0.003 0.000 0.268 337 T C 1.944 176.721 174.700 0.129 0.000 1.035 337 T CA 2.185 64.338 62.100 0.088 0.000 1.151 337 T CB -0.210 68.689 68.868 0.052 0.000 0.862 337 T HN 0.768 nan 8.240 nan 0.000 0.438 338 K N 0.855 121.348 120.400 0.155 0.000 2.032 338 K HA -0.086 4.232 4.320 -0.003 0.000 0.209 338 K C 2.552 179.368 176.600 0.361 0.000 1.048 338 K CA 1.356 57.775 56.287 0.219 0.000 0.927 338 K CB -0.338 32.263 32.500 0.168 0.000 0.712 338 K HN 0.307 nan 8.250 nan 0.000 0.441 339 A N 1.509 124.558 122.820 0.382 0.000 1.902 339 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 339 A C 1.925 179.609 177.584 0.166 0.000 1.181 339 A CA 1.599 53.749 52.037 0.187 0.000 0.623 339 A CB -0.348 18.698 19.000 0.076 0.000 0.818 339 A HN 0.304 nan 8.150 nan 0.000 0.443 340 K N -0.713 119.809 120.400 0.203 0.000 2.103 340 K HA -0.195 4.123 4.320 -0.003 0.000 0.207 340 K C 2.310 178.977 176.600 0.111 0.000 1.048 340 K CA 1.813 58.191 56.287 0.151 0.000 0.930 340 K CB -0.167 32.400 32.500 0.112 0.000 0.716 340 K HN 0.625 nan 8.250 nan 0.000 0.444 341 Q N 0.192 120.065 119.800 0.121 0.000 2.123 341 Q HA -0.049 4.289 4.340 -0.003 0.000 0.196 341 Q C 1.675 177.742 176.000 0.111 0.000 0.958 341 Q CA 1.109 56.973 55.803 0.102 0.000 0.841 341 Q CB 0.275 29.071 28.738 0.097 0.000 0.915 341 Q HN 0.186 nan 8.270 nan 0.000 0.455 342 K N -0.216 120.279 120.400 0.157 0.000 2.284 342 K HA 0.099 4.417 4.320 -0.003 0.000 0.198 342 K C 1.465 178.111 176.600 0.078 0.000 1.048 342 K CA 0.532 56.916 56.287 0.162 0.000 0.987 342 K CB 0.534 33.233 32.500 0.332 0.000 0.800 342 K HN 0.122 nan 8.250 nan 0.000 0.486 343 L N 0.140 121.372 121.223 0.015 0.000 2.731 343 L HA 0.144 4.482 4.340 -0.003 0.000 0.240 343 L C 0.516 177.424 176.870 0.064 0.000 1.120 343 L CA -0.164 54.657 54.840 -0.033 0.000 0.913 343 L CB -0.056 41.881 42.059 -0.203 0.000 1.213 343 L HN 0.311 nan 8.230 nan 0.000 0.515 344 N N -0.077 118.673 118.700 0.083 0.000 2.747 344 N HA -0.248 4.490 4.740 -0.003 0.000 0.249 344 N C -0.279 175.296 175.510 0.108 0.000 1.107 344 N CA 0.086 53.185 53.050 0.081 0.000 0.707 344 N CB -0.578 37.951 38.487 0.070 0.000 1.054 344 N HN 0.443 nan 8.380 nan 0.000 0.555 345 W N 1.725 122.996 121.300 -0.048 0.000 2.375 345 W HA 0.598 5.256 4.660 -0.004 0.000 0.336 345 W C -0.064 176.427 176.519 -0.047 0.000 1.160 345 W CA -0.193 57.118 57.345 -0.056 0.000 1.266 345 W CB 0.804 30.194 29.460 -0.117 0.000 1.195 345 W HN 0.159 nan 8.180 nan 0.000 0.599 346 K N 5.717 125.397 120.400 -1.200 0.000 2.546 346 K HA 0.454 4.771 4.320 -0.003 0.000 0.264 346 K C -2.770 172.844 176.600 -1.643 0.000 0.937 346 K CA -1.764 53.834 56.287 -1.148 0.000 0.833 346 K CB 2.127 34.333 32.500 -0.490 0.000 1.378 346 K HN 0.157 nan 8.250 nan 0.000 0.432 347 P HA 0.194 nan 4.420 nan 0.000 0.275 347 P C -0.620 176.510 177.300 -0.285 0.000 1.227 347 P CA -0.303 62.461 63.100 -0.561 0.000 0.781 347 P CB 1.269 32.939 31.700 -0.051 0.000 0.906 348 R N 1.188 121.604 120.500 -0.141 0.000 2.164 348 R HA 0.179 4.517 4.340 -0.003 0.000 0.198 348 R C 0.271 176.551 176.300 -0.032 0.000 1.028 348 R CA 0.371 56.409 56.100 -0.104 0.000 1.083 348 R CB -0.501 29.731 30.300 -0.113 0.000 1.026 348 R HN 0.287 nan 8.270 nan 0.000 0.514 349 V N 2.736 122.657 119.914 0.012 0.000 2.455 349 V HA 0.348 4.466 4.120 -0.003 0.000 0.273 349 V C 0.566 176.729 176.094 0.115 0.000 1.045 349 V CA -0.654 61.671 62.300 0.042 0.000 0.976 349 V CB 0.906 32.762 31.823 0.056 0.000 0.993 349 V HN 0.236 nan 8.190 nan 0.000 0.475 350 A N 4.068 126.946 122.820 0.097 0.000 2.252 350 A HA 0.587 4.905 4.320 -0.003 0.000 0.305 350 A C 0.771 178.461 177.584 0.176 0.000 1.097 350 A CA -0.457 51.677 52.037 0.162 0.000 0.849 350 A CB 0.283 19.362 19.000 0.132 0.000 1.142 350 A HN 0.800 nan 8.150 nan 0.000 0.499 351 F N 0.202 120.190 119.950 0.064 0.000 2.091 351 F HA -0.286 4.239 4.527 -0.003 0.000 0.299 351 F C 1.691 177.403 175.800 -0.146 0.000 1.103 351 F CA 2.674 60.651 58.000 -0.038 0.000 1.228 351 F CB 0.076 38.965 39.000 -0.186 0.000 0.984 351 F HN 0.683 nan 8.300 nan 0.000 0.477 352 D N 0.116 120.460 120.400 -0.093 0.000 2.123 352 D HA -0.231 4.407 4.640 -0.003 0.000 0.196 352 D C 2.130 178.268 176.300 -0.269 0.000 0.992 352 D CA 1.622 55.496 54.000 -0.209 0.000 0.833 352 D CB -0.492 40.296 40.800 -0.019 0.000 0.954 352 D HN 0.535 nan 8.370 nan 0.000 0.455 353 E N -0.164 119.934 120.200 -0.171 0.000 2.107 353 E HA -0.141 4.207 4.350 -0.003 0.000 0.191 353 E C 2.117 178.573 176.600 -0.240 0.000 0.982 353 E CA 0.240 56.531 56.400 -0.181 0.000 0.809 353 E CB -0.032 29.616 29.700 -0.087 0.000 0.756 353 E HN 0.109 nan 8.360 nan 0.000 0.459 354 L N 0.581 121.673 121.223 -0.218 0.000 2.017 354 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 354 L C 2.233 178.866 176.870 -0.396 0.000 1.073 354 L CA 1.509 56.230 54.840 -0.199 0.000 0.745 354 L CB -0.554 41.435 42.059 -0.117 0.000 0.894 354 L HN 0.017 nan 8.230 nan 0.000 0.432 355 V N 0.292 119.791 119.914 -0.692 0.000 2.295 355 V HA -0.291 3.827 4.120 -0.003 0.000 0.246 355 V C 2.810 178.443 176.094 -0.768 0.000 1.049 355 V CA 2.200 63.977 62.300 -0.871 0.000 1.024 355 V CB -0.906 30.198 31.823 -1.198 0.000 0.648 355 V HN 0.555 nan 8.190 nan 0.000 0.447 356 R N 0.083 120.041 120.500 -0.905 0.000 2.083 356 R HA -0.240 4.098 4.340 -0.003 0.000 0.237 356 R C 2.417 178.199 176.300 -0.862 0.000 1.137 356 R CA 2.225 57.536 56.100 -1.315 0.000 0.951 356 R CB -0.342 29.309 30.300 -1.082 0.000 0.851 356 R HN 0.689 nan 8.270 nan 0.000 0.434 357 E N 0.153 120.053 120.200 -0.499 0.000 2.058 357 E HA -0.235 4.113 4.350 -0.003 0.000 0.194 357 E C 2.088 178.565 176.600 -0.205 0.000 0.997 357 E CA 1.733 57.971 56.400 -0.269 0.000 0.801 357 E CB -0.049 29.578 29.700 -0.122 0.000 0.746 357 E HN 0.396 nan 8.360 nan 0.000 0.450 358 M N -0.106 119.356 119.600 -0.229 0.000 2.099 358 M HA -0.150 4.328 4.480 -0.003 0.000 0.262 358 M C 2.369 178.579 176.300 -0.150 0.000 1.067 358 M CA 1.020 56.229 55.300 -0.151 0.000 1.124 358 M CB -0.034 32.499 32.600 -0.112 0.000 1.353 358 M HN 0.063 nan 8.290 nan 0.000 0.410 359 V N -0.340 119.435 119.914 -0.232 0.000 2.295 359 V HA -0.295 3.823 4.120 -0.003 0.000 0.246 359 V C 2.059 178.118 176.094 -0.058 0.000 1.049 359 V CA 1.926 64.123 62.300 -0.172 0.000 1.024 359 V CB -1.077 30.608 31.823 -0.229 0.000 0.648 359 V HN 0.495 nan 8.190 nan 0.000 0.447 360 H N -0.198 118.736 119.070 -0.226 0.000 2.353 360 H HA -0.140 4.413 4.556 -0.004 0.000 0.300 360 H C 2.342 177.597 175.328 -0.121 0.000 1.090 360 H CA 1.106 57.048 56.048 -0.176 0.000 1.327 360 H CB -0.000 29.659 29.762 -0.171 0.000 1.383 360 H HN 0.483 nan 8.280 nan 0.000 0.508 361 A N 0.958 123.790 122.820 0.020 0.000 1.933 361 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 361 A C 1.845 179.415 177.584 -0.023 0.000 1.175 361 A CA 1.831 53.863 52.037 -0.008 0.000 0.628 361 A CB -0.171 18.820 19.000 -0.015 0.000 0.814 361 A HN 0.320 nan 8.150 nan 0.000 0.444 362 D N -0.503 119.874 120.400 -0.038 0.000 2.224 362 D HA -0.047 4.591 4.640 -0.003 0.000 0.205 362 D C 2.017 178.299 176.300 -0.030 0.000 0.965 362 D CA 0.943 54.917 54.000 -0.044 0.000 0.852 362 D CB -0.118 40.640 40.800 -0.069 0.000 0.947 362 D HN 0.212 nan 8.370 nan 0.000 0.494 363 V N 1.489 121.388 119.914 -0.026 0.000 2.358 363 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 363 V C 2.353 178.452 176.094 0.007 0.000 1.047 363 V CA 1.416 63.720 62.300 0.006 0.000 1.035 363 V CB -0.199 31.604 31.823 -0.034 0.000 0.658 363 V HN 0.091 nan 8.190 nan 0.000 0.452 364 E N -0.124 120.066 120.200 -0.016 0.000 2.077 364 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 364 E C 2.169 178.760 176.600 -0.014 0.000 0.989 364 E CA 0.993 57.383 56.400 -0.017 0.000 0.800 364 E CB -0.479 29.206 29.700 -0.026 0.000 0.746 364 E HN 0.486 nan 8.360 nan 0.000 0.452 365 L N 0.099 121.311 121.223 -0.018 0.000 2.017 365 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 365 L C 2.133 178.994 176.870 -0.015 0.000 1.073 365 L CA 1.128 55.956 54.840 -0.020 0.000 0.745 365 L CB -0.083 41.962 42.059 -0.024 0.000 0.894 365 L HN 0.155 nan 8.230 nan 0.000 0.432 366 M N -1.031 118.561 119.600 -0.012 0.000 2.419 366 M HA -0.133 4.345 4.480 -0.003 0.000 0.264 366 M C 2.138 178.436 176.300 -0.004 0.000 1.082 366 M CA 1.090 56.384 55.300 -0.009 0.000 1.119 366 M CB -1.145 31.450 32.600 -0.008 0.000 1.398 366 M HN 0.224 nan 8.290 nan 0.000 0.453 367 R N 0.340 120.842 120.500 0.002 0.000 2.081 367 R HA -0.092 4.246 4.340 -0.003 0.000 0.235 367 R C 1.706 178.001 176.300 -0.008 0.000 1.131 367 R CA 2.061 58.162 56.100 0.002 0.000 0.960 367 R CB -0.280 30.025 30.300 0.009 0.000 0.856 367 R HN 0.319 nan 8.270 nan 0.000 0.436 368 T N -0.411 114.137 114.554 -0.010 0.000 2.995 368 T HA 0.148 4.496 4.350 -0.003 0.000 0.216 368 T C 0.323 175.014 174.700 -0.014 0.000 1.000 368 T CA 0.788 62.880 62.100 -0.014 0.000 2.118 368 T CB -0.354 68.504 68.868 -0.017 0.000 1.401 368 T HN 0.525 nan 8.240 nan 0.000 0.389 369 N N 0.000 118.691 118.700 -0.015 0.000 1.763 369 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 369 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 369 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 369 N HN 0.000 nan 8.380 nan 0.000 0.667