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 3m8y_1_B DATA FIRST_RESID 3 DATA SEQUENCE KYKRIFLVVM DSVGIGEAPD AEQFGDLGSD TIGHIAEHMN GLQMPNMVKL DATA SEQUENCE GLGNIREMKG ISKVEKPLGY YTKMQEKSTG KDXMTGHWEI MGLYIDTPFQ DATA SEQUENCE VFPEGFPKEL LDELEEKTGR KIIGNKPASG TEILDELGQE QMETGSLIVY DATA SEQUENCE TSADSVLQIA AHEEVVPLDE LYKICKIARE LTLDEKYMVG RVIARPFVGE DATA SEQUENCE PGNFTRTPNR HDYALKPFGR TVMNELKDSD YDVIAIGKIS DIYDGEGVTE DATA SEQUENCE SLRTKSNMDG MDKLVDTLNM DFTGLSFLNL VDFDALFGHR RDPQGYGEAL DATA SEQUENCE QEYDARLPEV FAKLKEDDLL LITADHGNDP IHPGTDHTRE YVPLLAYSPS DATA SEQUENCE MKEGGQELPL RQTFADIGAT VAENFGVKMP EYGTSFLNEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.285 176.600 -0.525 0.000 0.988 3 K CA 0.000 56.021 56.287 -0.443 0.000 0.838 3 K CB 0.000 32.167 32.500 -0.555 0.000 1.064 4 Y N 2.768 122.919 120.300 -0.249 0.000 2.320 4 Y HA 0.307 4.858 4.550 0.002 0.000 0.334 4 Y C 1.128 176.917 175.900 -0.185 0.000 1.055 4 Y CA -0.310 57.669 58.100 -0.201 0.000 1.143 4 Y CB 1.754 40.096 38.460 -0.197 0.000 1.193 4 Y HN 0.143 nan 8.280 nan 0.000 0.477 5 K N 2.645 123.106 120.400 0.101 0.000 2.097 5 K HA 0.047 4.368 4.320 0.002 0.000 0.205 5 K C -0.220 176.504 176.600 0.207 0.000 1.050 5 K CA 1.145 57.517 56.287 0.140 0.000 0.938 5 K CB 0.292 32.826 32.500 0.057 0.000 0.718 5 K HN 0.693 nan 8.250 nan 0.000 0.442 6 R N 0.360 120.923 120.500 0.106 0.000 2.621 6 R HA 0.437 4.778 4.340 0.002 0.000 0.284 6 R C -1.051 175.262 176.300 0.022 0.000 0.998 6 R CA -0.625 55.457 56.100 -0.031 0.000 0.895 6 R CB 1.977 31.990 30.300 -0.479 0.000 1.195 6 R HN 0.006 nan 8.270 nan 0.000 0.450 7 I N 2.750 123.325 120.570 0.008 0.000 2.433 7 I HA 0.380 4.551 4.170 0.002 0.000 0.292 7 I C -0.913 175.101 176.117 -0.171 0.000 1.001 7 I CA -0.756 60.532 61.300 -0.019 0.000 1.119 7 I CB 1.394 39.420 38.000 0.045 0.000 1.289 7 I HN 0.396 nan 8.210 nan 0.000 0.438 8 F N 6.732 126.749 119.950 0.112 0.000 2.361 8 F HA 0.414 4.942 4.527 0.001 0.000 0.364 8 F C -0.238 175.616 175.800 0.090 0.000 1.117 8 F CA -0.698 57.389 58.000 0.145 0.000 1.071 8 F CB 1.383 40.484 39.000 0.169 0.000 1.188 8 F HN 0.221 nan 8.300 nan 0.000 0.464 9 L N 5.467 126.790 121.223 0.166 0.000 2.305 9 L HA 0.720 5.061 4.340 0.002 0.000 0.284 9 L C -1.162 175.842 176.870 0.223 0.000 1.013 9 L CA -0.580 54.293 54.840 0.055 0.000 0.819 9 L CB 1.328 43.194 42.059 -0.321 0.000 1.227 9 L HN 0.318 nan 8.230 nan 0.000 0.417 10 V N 6.205 126.251 119.914 0.219 0.000 2.357 10 V HA 0.395 4.516 4.120 0.002 0.000 0.284 10 V C -0.237 175.970 176.094 0.188 0.000 1.018 10 V CA -0.707 61.743 62.300 0.251 0.000 0.841 10 V CB 1.648 33.621 31.823 0.251 0.000 0.991 10 V HN 0.507 nan 8.190 nan 0.000 0.437 11 V N 6.802 126.857 119.914 0.235 0.000 2.368 11 V HA 0.323 4.444 4.120 0.002 0.000 0.266 11 V C 0.378 176.520 176.094 0.080 0.000 1.045 11 V CA -0.221 62.153 62.300 0.124 0.000 0.899 11 V CB 1.150 33.065 31.823 0.154 0.000 1.006 11 V HN 0.838 nan 8.190 nan 0.000 0.470 12 M N 4.515 124.106 119.600 -0.016 0.000 2.264 12 M HA 0.225 4.706 4.480 0.002 0.000 0.340 12 M C 0.227 176.526 176.300 -0.003 0.000 1.420 12 M CA 0.001 55.288 55.300 -0.023 0.000 1.254 12 M CB 0.031 32.440 32.600 -0.319 0.000 1.575 12 M HN 0.519 nan 8.290 nan 0.000 0.452 13 D N 2.941 123.435 120.400 0.156 0.000 2.434 13 D HA -0.015 4.626 4.640 0.002 0.000 0.252 13 D C 0.679 176.938 176.300 -0.069 0.000 1.185 13 D CA 1.101 55.113 54.000 0.021 0.000 0.886 13 D CB 0.688 41.534 40.800 0.077 0.000 1.148 13 D HN 0.948 nan 8.370 nan 0.000 0.483 14 S N 1.178 116.625 115.700 -0.421 0.000 3.018 14 S HA -0.205 4.266 4.470 0.002 0.000 0.274 14 S C 0.241 174.744 174.600 -0.161 0.000 1.300 14 S CA 0.737 58.664 58.200 -0.455 0.000 1.179 14 S CB -2.030 61.088 63.200 -0.135 0.000 1.427 14 S HN 0.278 nan 8.310 nan 0.000 0.668 15 V N 2.802 122.608 119.914 -0.179 0.000 2.055 15 V HA 0.574 4.695 4.120 0.002 0.000 0.248 15 V C 1.459 177.438 176.094 -0.192 0.000 1.476 15 V CA 0.154 62.338 62.300 -0.192 0.000 1.417 15 V CB -0.566 31.049 31.823 -0.346 0.000 1.465 15 V HN 0.723 nan 8.190 nan 0.000 0.502 16 G N 2.001 110.707 108.800 -0.157 0.000 2.507 16 G HA2 0.479 4.440 3.960 0.002 0.000 0.271 16 G HA3 0.479 4.440 3.960 0.002 0.000 0.271 16 G C 0.138 174.975 174.900 -0.106 0.000 1.189 16 G CA -0.476 44.558 45.100 -0.111 0.000 0.859 16 G HN 0.597 nan 8.290 nan 0.000 0.542 17 I N 0.890 121.434 120.570 -0.044 0.000 3.654 17 I HA 0.479 4.650 4.170 0.002 0.000 0.337 17 I C 0.662 176.778 176.117 -0.001 0.000 1.568 17 I CA 0.632 61.903 61.300 -0.048 0.000 1.115 17 I CB -0.374 37.593 38.000 -0.055 0.000 1.300 17 I HN 0.935 nan 8.210 nan 0.000 0.471 18 G N 1.566 110.369 108.800 0.004 0.000 2.465 18 G HA2 -0.101 3.860 3.960 0.002 0.000 0.681 18 G HA3 -0.101 3.860 3.960 0.002 0.000 0.681 18 G C -0.659 174.289 174.900 0.081 0.000 1.340 18 G CA -0.555 44.556 45.100 0.018 0.000 0.884 18 G HN 0.471 nan 8.290 nan 0.000 0.650 19 E N 0.601 120.813 120.200 0.021 0.000 2.608 19 E HA 0.411 4.762 4.350 0.002 0.000 0.259 19 E C 0.847 177.397 176.600 -0.082 0.000 0.951 19 E CA 0.267 56.650 56.400 -0.028 0.000 0.945 19 E CB 0.818 30.516 29.700 -0.004 0.000 0.916 19 E HN 1.625 nan 8.360 nan 0.000 0.477 20 A N 4.515 127.167 122.820 -0.280 0.000 2.386 20 A HA 0.202 4.523 4.320 0.002 0.000 0.246 20 A C -1.406 176.020 177.584 -0.263 0.000 1.089 20 A CA -1.177 50.521 52.037 -0.565 0.000 0.790 20 A CB -0.087 18.623 19.000 -0.484 0.000 1.042 20 A HN 0.667 nan 8.150 nan 0.000 0.497 21 P HA -0.119 nan 4.420 nan 0.000 0.219 21 P C 0.206 177.503 177.300 -0.005 0.000 1.146 21 P CA 1.705 64.780 63.100 -0.042 0.000 0.808 21 P CB 0.043 31.741 31.700 -0.003 0.000 0.779 22 D N -1.898 118.499 120.400 -0.005 0.000 2.463 22 D HA 0.196 4.836 4.640 0.002 0.000 0.224 22 D C 1.336 177.750 176.300 0.191 0.000 1.174 22 D CA -0.313 53.742 54.000 0.091 0.000 0.829 22 D CB -0.690 40.188 40.800 0.131 0.000 0.993 22 D HN -0.007 nan 8.370 nan 0.000 0.497 23 A N 0.990 123.864 122.820 0.090 0.000 1.978 23 A HA -0.248 4.073 4.320 0.002 0.000 0.220 23 A C 2.087 179.792 177.584 0.202 0.000 1.170 23 A CA 1.494 53.600 52.037 0.116 0.000 0.636 23 A CB -0.633 18.371 19.000 0.005 0.000 0.810 23 A HN 0.361 nan 8.150 nan 0.000 0.448 24 E N 0.144 120.425 120.200 0.135 0.000 2.085 24 E HA -0.285 4.066 4.350 0.002 0.000 0.194 24 E C 2.192 178.844 176.600 0.087 0.000 0.994 24 E CA 1.477 57.938 56.400 0.101 0.000 0.801 24 E CB -0.180 29.558 29.700 0.063 0.000 0.743 24 E HN 0.923 nan 8.360 nan 0.000 0.453 25 Q N -0.932 118.905 119.800 0.063 0.000 2.436 25 Q HA -0.108 4.233 4.340 0.002 0.000 0.209 25 Q C 1.180 177.059 176.000 -0.202 0.000 0.965 25 Q CA 0.867 56.617 55.803 -0.089 0.000 0.910 25 Q CB -0.126 28.506 28.738 -0.177 0.000 0.980 25 Q HN 0.311 nan 8.270 nan 0.000 0.491 26 F N 0.603 120.548 119.950 -0.009 0.000 2.727 26 F HA 0.354 4.882 4.527 0.001 0.000 0.302 26 F C 1.423 177.236 175.800 0.021 0.000 1.097 26 F CA 0.379 58.374 58.000 -0.007 0.000 1.330 26 F CB 0.719 39.707 39.000 -0.020 0.000 1.084 26 F HN 0.241 nan 8.300 nan 0.000 0.578 27 G N 0.617 109.527 108.800 0.184 0.000 2.176 27 G HA2 -0.276 3.685 3.960 0.002 0.000 0.252 27 G HA3 -0.276 3.685 3.960 0.002 0.000 0.252 27 G C 0.224 175.269 174.900 0.241 0.000 1.024 27 G CA 0.460 45.661 45.100 0.168 0.000 0.755 27 G HN 0.342 nan 8.290 nan 0.000 0.507 28 D N 0.080 120.600 120.400 0.199 0.000 2.463 28 D HA 0.206 4.847 4.640 0.002 0.000 0.224 28 D C 1.516 177.877 176.300 0.102 0.000 1.174 28 D CA -0.245 53.813 54.000 0.098 0.000 0.829 28 D CB 0.181 40.945 40.800 -0.061 0.000 0.993 28 D HN 0.486 nan 8.370 nan 0.000 0.497 29 L N 0.139 121.451 121.223 0.147 0.000 2.525 29 L HA 0.164 4.505 4.340 0.002 0.000 0.278 29 L C 1.733 178.698 176.870 0.158 0.000 1.218 29 L CA 0.698 55.611 54.840 0.120 0.000 0.878 29 L CB 0.345 42.465 42.059 0.102 0.000 1.127 29 L HN 0.287 nan 8.230 nan 0.000 0.492 30 G N 1.547 110.421 108.800 0.124 0.000 2.179 30 G HA2 -0.301 3.660 3.960 0.002 0.000 0.260 30 G HA3 -0.301 3.660 3.960 0.002 0.000 0.260 30 G C 0.327 175.350 174.900 0.206 0.000 0.977 30 G CA 0.265 45.463 45.100 0.162 0.000 0.641 30 G HN 0.801 nan 8.290 nan 0.000 0.533 31 S N -0.125 115.644 115.700 0.116 0.000 2.562 31 S HA 0.510 4.981 4.470 0.002 0.000 0.281 31 S C -0.313 174.241 174.600 -0.076 0.000 1.333 31 S CA 0.490 58.709 58.200 0.032 0.000 1.052 31 S CB 2.171 65.261 63.200 -0.184 0.000 0.884 31 S HN 0.659 nan 8.310 nan 0.000 0.506 32 D N 1.208 121.502 120.400 -0.177 0.000 2.362 32 D HA 0.219 4.860 4.640 0.002 0.000 0.228 32 D C 0.671 176.792 176.300 -0.299 0.000 1.326 32 D CA -0.356 53.439 54.000 -0.342 0.000 0.927 32 D CB 0.666 41.071 40.800 -0.658 0.000 1.501 32 D HN 0.470 nan 8.370 nan 0.000 0.519 33 T N 2.418 116.855 114.554 -0.195 0.000 2.588 33 T HA -0.063 4.288 4.350 0.002 0.000 0.261 33 T C 2.145 176.666 174.700 -0.298 0.000 1.069 33 T CA 1.306 63.271 62.100 -0.226 0.000 1.172 33 T CB -0.129 68.606 68.868 -0.221 0.000 0.863 33 T HN 0.474 nan 8.240 nan 0.000 0.408 34 I N 1.359 121.763 120.570 -0.276 0.000 2.151 34 I HA -0.150 4.021 4.170 0.002 0.000 0.243 34 I C 2.931 178.940 176.117 -0.180 0.000 1.080 34 I CA 1.505 62.659 61.300 -0.244 0.000 1.339 34 I CB -0.979 36.907 38.000 -0.189 0.000 1.039 34 I HN 0.358 nan 8.210 nan 0.000 0.409 35 G N -0.262 108.426 108.800 -0.186 0.000 2.440 35 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 35 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 35 G C 1.435 176.292 174.900 -0.072 0.000 1.154 35 G CA 0.943 45.949 45.100 -0.156 0.000 0.767 35 G HN 0.494 nan 8.290 nan 0.000 0.552 36 H N -0.404 118.628 119.070 -0.063 0.000 2.470 36 H HA 0.165 4.722 4.556 0.002 0.000 0.289 36 H C 2.554 177.864 175.328 -0.029 0.000 1.033 36 H CA 0.256 56.284 56.048 -0.033 0.000 1.331 36 H CB 0.190 29.938 29.762 -0.023 0.000 1.414 36 H HN 0.317 nan 8.280 nan 0.000 0.545 37 I N 0.705 121.283 120.570 0.013 0.000 2.202 37 I HA -0.248 3.923 4.170 0.002 0.000 0.242 37 I C 2.768 178.904 176.117 0.032 0.000 1.091 37 I CA 0.870 62.157 61.300 -0.023 0.000 1.368 37 I CB -0.292 37.596 38.000 -0.186 0.000 1.058 37 I HN 0.276 nan 8.210 nan 0.000 0.410 38 A N 0.552 123.366 122.820 -0.010 0.000 1.903 38 A HA -0.260 4.061 4.320 0.002 0.000 0.219 38 A C 2.255 179.854 177.584 0.024 0.000 1.191 38 A CA 1.924 53.958 52.037 -0.004 0.000 0.638 38 A CB -0.557 18.425 19.000 -0.029 0.000 0.823 38 A HN 0.393 nan 8.150 nan 0.000 0.451 39 E N -1.079 119.153 120.200 0.054 0.000 2.047 39 E HA -0.204 4.147 4.350 0.002 0.000 0.191 39 E C 1.887 178.518 176.600 0.053 0.000 0.987 39 E CA 1.661 58.095 56.400 0.057 0.000 0.799 39 E CB -0.622 29.133 29.700 0.093 0.000 0.752 39 E HN 0.908 nan 8.360 nan 0.000 0.449 40 H N 0.365 119.441 119.070 0.010 0.000 2.319 40 H HA -0.040 4.517 4.556 0.002 0.000 0.299 40 H C 1.827 177.155 175.328 -0.001 0.000 1.092 40 H CA 1.723 57.773 56.048 0.003 0.000 1.302 40 H CB 0.070 29.836 29.762 0.007 0.000 1.373 40 H HN -0.027 nan 8.280 nan 0.000 0.497 41 M N 0.263 119.890 119.600 0.045 0.000 2.549 41 M HA -0.071 4.409 4.480 0.002 0.000 0.260 41 M C 0.842 177.111 176.300 -0.052 0.000 1.076 41 M CA 0.778 56.078 55.300 -0.001 0.000 1.090 41 M CB -1.073 31.550 32.600 0.039 0.000 1.418 41 M HN 0.444 nan 8.290 nan 0.000 0.486 42 N N 1.576 120.241 118.700 -0.058 0.000 2.754 42 N HA -0.117 4.624 4.740 0.002 0.000 0.248 42 N C -0.084 175.407 175.510 -0.030 0.000 1.093 42 N CA 1.216 54.237 53.050 -0.049 0.000 0.699 42 N CB -1.092 37.356 38.487 -0.065 0.000 1.016 42 N HN 0.705 nan 8.380 nan 0.000 0.552 43 G N -0.829 107.959 108.800 -0.021 0.000 3.438 43 G HA2 0.107 4.068 3.960 0.002 0.000 0.684 43 G HA3 0.107 4.068 3.960 0.002 0.000 0.684 43 G C -1.092 173.800 174.900 -0.014 0.000 1.192 43 G CA -0.349 44.739 45.100 -0.019 0.000 1.013 43 G HN 0.450 nan 8.290 nan 0.000 0.530 44 L N 1.768 122.982 121.223 -0.015 0.000 2.326 44 L HA 0.587 4.928 4.340 0.002 0.000 0.278 44 L C 0.784 177.647 176.870 -0.012 0.000 1.092 44 L CA -0.173 54.661 54.840 -0.010 0.000 0.810 44 L CB 1.284 43.332 42.059 -0.019 0.000 1.153 44 L HN 0.632 nan 8.230 nan 0.000 0.439 45 Q N 5.847 125.645 119.800 -0.004 0.000 2.503 45 Q HA 0.414 4.755 4.340 0.002 0.000 0.227 45 Q C -0.738 175.259 176.000 -0.005 0.000 1.109 45 Q CA 0.417 56.215 55.803 -0.008 0.000 0.922 45 Q CB 0.511 29.245 28.738 -0.007 0.000 1.249 45 Q HN 0.556 nan 8.270 nan 0.000 0.530 46 M N 3.393 122.986 119.600 -0.012 0.000 2.720 46 M HA 0.211 4.692 4.480 0.002 0.000 0.250 46 M C -1.989 174.297 176.300 -0.023 0.000 1.280 46 M CA -1.473 53.820 55.300 -0.011 0.000 0.579 46 M CB 1.383 33.987 32.600 0.007 0.000 1.469 46 M HN 0.236 nan 8.290 nan 0.000 0.416 47 P HA -0.071 nan 4.420 nan 0.000 0.219 47 P C 0.363 177.655 177.300 -0.015 0.000 1.150 47 P CA 1.598 64.681 63.100 -0.027 0.000 0.814 47 P CB 0.129 31.813 31.700 -0.027 0.000 0.787 48 N N -0.798 117.895 118.700 -0.011 0.000 2.207 48 N HA -0.005 4.736 4.740 0.002 0.000 0.182 48 N C 1.957 177.519 175.510 0.086 0.000 1.020 48 N CA 0.904 53.989 53.050 0.059 0.000 0.858 48 N CB -0.431 38.037 38.487 -0.032 0.000 0.991 48 N HN -0.061 nan 8.380 nan 0.000 0.427 49 M N 0.483 120.103 119.600 0.033 0.000 2.159 49 M HA -0.068 4.413 4.480 0.002 0.000 0.263 49 M C 1.898 178.187 176.300 -0.018 0.000 1.063 49 M CA 0.945 56.270 55.300 0.040 0.000 1.110 49 M CB -0.684 31.951 32.600 0.058 0.000 1.374 49 M HN 0.046 nan 8.290 nan 0.000 0.411 50 V N 0.492 120.384 119.914 -0.037 0.000 2.343 50 V HA -0.276 3.845 4.120 0.002 0.000 0.247 50 V C 2.324 178.359 176.094 -0.099 0.000 1.051 50 V CA 1.670 63.925 62.300 -0.074 0.000 1.036 50 V CB -0.654 31.129 31.823 -0.065 0.000 0.654 50 V HN 0.464 nan 8.190 nan 0.000 0.451 51 K N -0.291 120.062 120.400 -0.078 0.000 2.097 51 K HA -0.111 4.210 4.320 0.002 0.000 0.206 51 K C 2.036 178.520 176.600 -0.195 0.000 1.049 51 K CA 1.254 57.467 56.287 -0.123 0.000 0.933 51 K CB -0.277 32.164 32.500 -0.098 0.000 0.717 51 K HN 0.369 nan 8.250 nan 0.000 0.442 52 L N -0.695 120.424 121.223 -0.174 0.000 2.201 52 L HA -0.076 4.265 4.340 0.002 0.000 0.212 52 L C 1.290 178.076 176.870 -0.140 0.000 1.105 52 L CA 1.082 55.803 54.840 -0.199 0.000 0.775 52 L CB -0.091 41.915 42.059 -0.089 0.000 0.913 52 L HN 0.533 nan 8.230 nan 0.000 0.440 53 G N -1.159 107.538 108.800 -0.171 0.000 2.151 53 G HA2 -0.221 3.740 3.960 0.002 0.000 0.140 53 G HA3 -0.221 3.740 3.960 0.002 0.000 0.140 53 G C 0.522 175.242 174.900 -0.300 0.000 1.020 53 G CA 0.087 45.004 45.100 -0.304 0.000 0.688 53 G HN 0.119 nan 8.290 nan 0.000 0.500 54 L N 1.515 122.642 121.223 -0.161 0.000 2.013 54 L HA 0.153 4.493 4.340 0.002 0.000 0.212 54 L C 2.538 179.310 176.870 -0.164 0.000 1.073 54 L CA 3.601 58.367 54.840 -0.123 0.000 0.753 54 L CB -0.791 41.226 42.059 -0.070 0.000 0.890 54 L HN 0.417 nan 8.230 nan 0.000 0.432 55 G N -1.178 107.515 108.800 -0.178 0.000 2.471 55 G HA2 -0.230 3.731 3.960 0.002 0.000 0.219 55 G HA3 -0.230 3.731 3.960 0.002 0.000 0.219 55 G C 1.379 176.141 174.900 -0.229 0.000 1.125 55 G CA 0.646 45.644 45.100 -0.171 0.000 0.775 55 G HN 0.560 nan 8.290 nan 0.000 0.548 56 N N 0.330 118.796 118.700 -0.390 0.000 2.331 56 N HA -0.007 4.734 4.740 0.002 0.000 0.180 56 N C 2.077 177.361 175.510 -0.378 0.000 1.019 56 N CA 0.550 53.261 53.050 -0.566 0.000 0.881 56 N CB 0.059 37.774 38.487 -1.287 0.000 0.972 56 N HN 0.336 nan 8.380 nan 0.000 0.435 57 I N 0.164 120.581 120.570 -0.256 0.000 2.163 57 I HA -0.116 4.055 4.170 0.002 0.000 0.240 57 I C 1.036 177.107 176.117 -0.076 0.000 1.081 57 I CA 1.012 62.286 61.300 -0.043 0.000 1.353 57 I CB 0.105 38.085 38.000 -0.033 0.000 1.054 57 I HN -0.044 nan 8.210 nan 0.000 0.407 58 R N 0.597 121.035 120.500 -0.104 0.000 2.522 58 R HA 0.240 4.581 4.340 0.002 0.000 0.273 58 R C -1.207 175.037 176.300 -0.094 0.000 1.133 58 R CA -0.458 55.586 56.100 -0.092 0.000 0.969 58 R CB 1.640 31.885 30.300 -0.091 0.000 1.235 58 R HN 0.074 nan 8.270 nan 0.000 0.433 59 E N 4.136 124.287 120.200 -0.082 0.000 2.316 59 E HA 0.250 4.601 4.350 0.002 0.000 0.275 59 E C -0.288 176.273 176.600 -0.065 0.000 1.029 59 E CA 0.290 56.645 56.400 -0.076 0.000 0.871 59 E CB 1.267 30.928 29.700 -0.066 0.000 1.022 59 E HN 0.307 nan 8.360 nan 0.000 0.418 60 M N 1.631 121.193 119.600 -0.063 0.000 2.667 60 M HA 0.303 4.784 4.480 0.002 0.000 0.286 60 M C -0.533 175.741 176.300 -0.044 0.000 1.270 60 M CA -0.963 54.304 55.300 -0.055 0.000 0.826 60 M CB 1.882 34.442 32.600 -0.067 0.000 1.743 60 M HN 0.131 nan 8.290 nan 0.000 0.460 61 K N 0.651 121.031 120.400 -0.033 0.000 2.419 61 K HA 0.254 4.575 4.320 0.002 0.000 0.282 61 K C 0.828 177.410 176.600 -0.029 0.000 1.056 61 K CA 1.441 57.713 56.287 -0.026 0.000 1.035 61 K CB -0.204 32.287 32.500 -0.015 0.000 0.921 61 K HN 0.831 nan 8.250 nan 0.000 0.472 62 G N 3.834 112.615 108.800 -0.031 0.000 2.179 62 G HA2 -0.260 3.701 3.960 0.002 0.000 0.260 62 G HA3 -0.260 3.701 3.960 0.002 0.000 0.260 62 G C 0.128 175.005 174.900 -0.039 0.000 0.977 62 G CA 0.205 45.286 45.100 -0.032 0.000 0.641 62 G HN 0.615 nan 8.290 nan 0.000 0.533 63 I N 2.335 122.877 120.570 -0.047 0.000 2.502 63 I HA 0.391 4.562 4.170 0.002 0.000 0.276 63 I C 0.082 176.157 176.117 -0.070 0.000 1.057 63 I CA -0.388 60.877 61.300 -0.059 0.000 1.163 63 I CB 1.482 39.444 38.000 -0.063 0.000 1.288 63 I HN 0.055 nan 8.210 nan 0.000 0.479 64 S N 4.557 120.214 115.700 -0.072 0.000 2.690 64 S HA 0.453 4.924 4.470 0.002 0.000 0.291 64 S C -0.128 174.409 174.600 -0.104 0.000 1.138 64 S CA -0.922 57.231 58.200 -0.078 0.000 1.013 64 S CB 1.503 64.665 63.200 -0.064 0.000 1.053 64 S HN 0.565 nan 8.310 nan 0.000 0.539 65 K N 0.126 120.458 120.400 -0.113 0.000 2.219 65 K HA 0.488 4.809 4.320 0.002 0.000 0.258 65 K C -0.209 176.313 176.600 -0.130 0.000 1.008 65 K CA -0.685 55.512 56.287 -0.151 0.000 0.928 65 K CB 0.265 32.677 32.500 -0.147 0.000 0.983 65 K HN 0.383 nan 8.250 nan 0.000 0.484 66 V N -1.509 118.312 119.914 -0.156 0.000 3.046 66 V HA 0.253 4.374 4.120 0.002 0.000 0.316 66 V C 1.035 177.063 176.094 -0.109 0.000 1.104 66 V CA -0.807 61.420 62.300 -0.121 0.000 1.006 66 V CB 1.611 33.360 31.823 -0.123 0.000 1.058 66 V HN 1.079 nan 8.190 nan 0.000 0.440 67 E N 0.850 121.002 120.200 -0.080 0.000 2.072 67 E HA -0.032 4.319 4.350 0.002 0.000 0.190 67 E C 0.910 177.474 176.600 -0.060 0.000 0.982 67 E CA 0.981 57.345 56.400 -0.061 0.000 0.803 67 E CB 0.245 29.916 29.700 -0.048 0.000 0.755 67 E HN 0.678 nan 8.360 nan 0.000 0.453 68 K N 1.409 121.766 120.400 -0.071 0.000 2.687 68 K HA 0.248 4.569 4.320 0.002 0.000 0.197 68 K C -2.697 173.845 176.600 -0.097 0.000 1.049 68 K CA -2.036 54.208 56.287 -0.071 0.000 1.030 68 K CB 1.270 33.735 32.500 -0.059 0.000 1.261 68 K HN -0.044 nan 8.250 nan 0.000 0.565 69 P HA -0.012 nan 4.420 nan 0.000 0.269 69 P C 0.861 178.076 177.300 -0.143 0.000 1.209 69 P CA -0.148 62.871 63.100 -0.135 0.000 0.776 69 P CB 0.965 32.598 31.700 -0.111 0.000 0.876 70 L N 0.566 121.647 121.223 -0.236 0.000 2.131 70 L HA -0.031 4.310 4.340 0.002 0.000 0.210 70 L C 1.551 178.371 176.870 -0.082 0.000 1.092 70 L CA 1.845 56.492 54.840 -0.322 0.000 0.759 70 L CB -0.664 40.872 42.059 -0.872 0.000 0.903 70 L HN 0.582 nan 8.230 nan 0.000 0.435 71 G N -3.065 105.712 108.800 -0.038 0.000 2.921 71 G HA2 0.436 4.396 3.960 0.002 0.000 0.291 71 G HA3 0.436 4.396 3.960 0.002 0.000 0.291 71 G C -1.730 173.218 174.900 0.080 0.000 1.370 71 G CA -0.610 44.592 45.100 0.170 0.000 0.847 71 G HN -0.190 nan 8.290 nan 0.000 0.532 72 Y N -0.384 119.977 120.300 0.102 0.000 2.316 72 Y HA 0.536 5.087 4.550 0.001 0.000 0.324 72 Y C 0.049 175.966 175.900 0.027 0.000 1.267 72 Y CA 0.133 58.233 58.100 -0.001 0.000 1.311 72 Y CB 1.471 39.883 38.460 -0.080 0.000 1.267 72 Y HN 0.625 nan 8.280 nan 0.000 0.516 73 Y N -1.374 118.948 120.300 0.038 0.000 2.552 73 Y HA 0.774 5.325 4.550 0.001 0.000 0.337 73 Y C -0.621 175.234 175.900 -0.074 0.000 1.094 73 Y CA -1.045 57.029 58.100 -0.044 0.000 1.028 73 Y CB 1.910 40.333 38.460 -0.061 0.000 1.321 73 Y HN 0.679 nan 8.280 nan 0.000 0.456 74 T N 0.703 115.275 114.554 0.030 0.000 2.660 74 T HA 0.404 4.755 4.350 0.002 0.000 0.299 74 T C -2.040 172.635 174.700 -0.042 0.000 1.763 74 T CA -1.085 60.994 62.100 -0.035 0.000 0.959 74 T CB 1.219 70.002 68.868 -0.140 0.000 1.935 74 T HN 0.759 nan 8.240 nan 0.000 0.470 75 K N 0.991 121.348 120.400 -0.072 0.000 2.221 75 K HA 0.756 5.077 4.320 0.002 0.000 0.243 75 K C -0.658 175.963 176.600 0.035 0.000 0.968 75 K CA -0.965 55.288 56.287 -0.057 0.000 0.846 75 K CB 1.841 34.218 32.500 -0.204 0.000 1.141 75 K HN 0.488 nan 8.250 nan 0.000 0.434 76 M N 1.577 121.261 119.600 0.139 0.000 2.456 76 M HA 0.279 4.760 4.480 0.002 0.000 0.324 76 M C -0.628 175.994 176.300 0.538 0.000 1.124 76 M CA -0.790 54.680 55.300 0.283 0.000 0.959 76 M CB 2.104 34.824 32.600 0.200 0.000 1.692 76 M HN 0.531 nan 8.290 nan 0.000 0.444 77 Q N 1.941 122.027 119.800 0.476 0.000 2.256 77 Q HA 0.278 4.619 4.340 0.002 0.000 0.257 77 Q C -1.020 175.030 176.000 0.083 0.000 0.936 77 Q CA -0.442 55.537 55.803 0.293 0.000 0.903 77 Q CB 1.839 30.701 28.738 0.206 0.000 1.263 77 Q HN 0.678 nan 8.270 nan 0.000 0.440 78 E N 2.762 122.821 120.200 -0.235 0.000 2.259 78 E HA 0.024 4.375 4.350 0.002 0.000 0.281 78 E C -0.120 176.286 176.600 -0.323 0.000 1.037 78 E CA -0.074 55.868 56.400 -0.763 0.000 0.854 78 E CB 0.938 30.142 29.700 -0.825 0.000 1.051 78 E HN 0.520 nan 8.360 nan 0.000 0.409 79 K N 1.803 122.056 120.400 -0.245 0.000 2.244 79 K HA 0.148 4.469 4.320 0.002 0.000 0.200 79 K C 0.011 176.653 176.600 0.070 0.000 1.052 79 K CA 0.235 56.520 56.287 -0.004 0.000 0.980 79 K CB 0.383 32.942 32.500 0.098 0.000 0.838 79 K HN 0.343 nan 8.250 nan 0.000 0.481 80 S N 0.726 116.365 115.700 -0.102 0.000 2.579 80 S HA -0.001 4.470 4.470 0.002 0.000 0.275 80 S C 0.876 175.400 174.600 -0.127 0.000 1.345 80 S CA -0.028 58.003 58.200 -0.282 0.000 1.031 80 S CB 1.276 64.277 63.200 -0.332 0.000 0.892 80 S HN 0.351 nan 8.310 nan 0.000 0.529 81 T N 2.184 116.663 114.554 -0.126 0.000 2.665 81 T HA -0.062 4.289 4.350 0.002 0.000 0.268 81 T C 1.128 175.920 174.700 0.154 0.000 1.035 81 T CA 1.451 63.564 62.100 0.022 0.000 1.151 81 T CB -0.503 68.351 68.868 -0.024 0.000 0.862 81 T HN 0.757 nan 8.240 nan 0.000 0.438 82 G N 0.682 109.528 108.800 0.077 0.000 2.522 82 G HA2 0.505 4.466 3.960 0.002 0.000 0.304 82 G HA3 0.505 4.466 3.960 0.002 0.000 0.304 82 G C 0.182 175.113 174.900 0.052 0.000 1.210 82 G CA -0.733 44.453 45.100 0.144 0.000 0.960 82 G HN 0.483 nan 8.290 nan 0.000 0.497 83 K N -0.757 119.662 120.400 0.032 0.000 2.478 83 K HA 0.182 4.503 4.320 0.002 0.000 0.205 83 K C -0.119 176.479 176.600 -0.003 0.000 1.033 83 K CA -0.403 55.842 56.287 -0.069 0.000 1.091 83 K CB 0.297 32.655 32.500 -0.237 0.000 0.844 83 K HN 0.611 nan 8.250 nan 0.000 0.507 87 T N 0.545 114.782 114.554 -0.529 0.000 2.624 87 T HA -0.149 4.202 4.350 0.002 0.000 0.268 87 T C 1.651 176.346 174.700 -0.010 0.000 1.041 87 T CA 2.319 64.310 62.100 -0.181 0.000 1.159 87 T CB -0.918 67.910 68.868 -0.067 0.000 0.863 87 T HN 0.616 nan 8.240 nan 0.000 0.434 88 G N 0.736 109.582 108.800 0.076 0.000 2.446 88 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 88 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 88 G C 1.381 176.479 174.900 0.330 0.000 1.168 88 G CA 0.728 46.008 45.100 0.300 0.000 0.771 88 G HN 0.583 nan 8.290 nan 0.000 0.551 89 H N -1.094 118.051 119.070 0.125 0.000 2.357 89 H HA -0.067 4.490 4.556 0.002 0.000 0.301 89 H C 2.465 178.096 175.328 0.506 0.000 1.082 89 H CA 1.292 57.482 56.048 0.236 0.000 1.342 89 H CB 0.023 29.716 29.762 -0.114 0.000 1.389 89 H HN 0.427 nan 8.280 nan 0.000 0.511 90 W N 1.567 123.019 121.300 0.255 0.000 2.388 90 W HA -0.075 4.586 4.660 0.002 0.000 0.294 90 W C 2.416 179.106 176.519 0.284 0.000 1.212 90 W CA 0.413 57.929 57.345 0.286 0.000 1.271 90 W CB -0.869 28.657 29.460 0.110 0.000 1.126 90 W HN 0.327 nan 8.180 nan 0.000 0.535 91 E N 0.372 120.844 120.200 0.454 0.000 2.072 91 E HA -0.170 4.180 4.350 0.002 0.000 0.191 91 E C 2.118 178.965 176.600 0.412 0.000 0.985 91 E CA 1.352 57.962 56.400 0.349 0.000 0.801 91 E CB -0.376 29.440 29.700 0.193 0.000 0.750 91 E HN 0.132 nan 8.360 nan 0.000 0.452 92 I N 0.702 121.552 120.570 0.465 0.000 2.194 92 I HA -0.284 3.887 4.170 0.002 0.000 0.246 92 I C 2.018 178.328 176.117 0.322 0.000 1.093 92 I CA 0.922 62.446 61.300 0.375 0.000 1.355 92 I CB -0.089 38.092 38.000 0.301 0.000 1.046 92 I HN 0.268 nan 8.210 nan 0.000 0.413 93 M N 0.033 119.880 119.600 0.411 0.000 2.505 93 M HA 0.194 4.675 4.480 0.002 0.000 0.230 93 M C 1.192 177.638 176.300 0.244 0.000 1.153 93 M CA 0.579 56.053 55.300 0.290 0.000 0.997 93 M CB -0.302 32.462 32.600 0.273 0.000 1.606 93 M HN 0.460 nan 8.290 nan 0.000 0.481 94 G N 0.497 109.471 108.800 0.289 0.000 2.159 94 G HA2 -0.140 3.821 3.960 0.002 0.000 0.170 94 G HA3 -0.140 3.821 3.960 0.002 0.000 0.170 94 G C -0.084 175.060 174.900 0.407 0.000 1.007 94 G CA -0.479 44.794 45.100 0.288 0.000 0.672 94 G HN 0.392 nan 8.290 nan 0.000 0.507 95 L N -0.598 120.859 121.223 0.390 0.000 2.365 95 L HA 0.785 5.126 4.340 0.002 0.000 0.267 95 L C 0.035 177.011 176.870 0.177 0.000 1.033 95 L CA -1.537 53.537 54.840 0.389 0.000 0.802 95 L CB 1.436 43.693 42.059 0.329 0.000 1.267 95 L HN 0.145 nan 8.230 nan 0.000 0.457 96 Y N 1.617 121.769 120.300 -0.246 0.000 2.361 96 Y HA 0.509 5.060 4.550 0.002 0.000 0.337 96 Y C -0.911 174.960 175.900 -0.047 0.000 0.965 96 Y CA -0.908 56.964 58.100 -0.381 0.000 1.091 96 Y CB 1.152 39.021 38.460 -0.985 0.000 1.182 96 Y HN 0.204 nan 8.280 nan 0.000 0.450 97 I N 6.413 126.596 120.570 -0.644 0.000 2.371 97 I HA 0.136 4.307 4.170 0.002 0.000 0.282 97 I C 0.489 176.300 176.117 -0.510 0.000 1.031 97 I CA -0.437 60.706 61.300 -0.261 0.000 1.180 97 I CB 0.875 38.916 38.000 0.068 0.000 1.336 97 I HN 0.835 nan 8.210 nan 0.000 0.467 98 D N 4.054 124.263 120.400 -0.318 0.000 2.183 98 D HA -0.077 4.564 4.640 0.002 0.000 0.203 98 D C 0.294 176.558 176.300 -0.059 0.000 0.969 98 D CA 1.208 55.116 54.000 -0.152 0.000 0.842 98 D CB 0.575 41.419 40.800 0.074 0.000 0.957 98 D HN 0.408 nan 8.370 nan 0.000 0.484 99 T N 3.030 117.587 114.554 0.004 0.000 2.753 99 T HA 0.352 4.703 4.350 0.002 0.000 0.297 99 T C -2.468 172.208 174.700 -0.040 0.000 0.981 99 T CA -1.324 60.766 62.100 -0.016 0.000 0.956 99 T CB 1.764 70.614 68.868 -0.030 0.000 0.936 99 T HN 0.092 nan 8.240 nan 0.000 0.463 100 P HA 0.350 nan 4.420 nan 0.000 0.278 100 P C -0.598 176.621 177.300 -0.135 0.000 1.238 100 P CA -0.676 62.392 63.100 -0.053 0.000 0.794 100 P CB 0.639 32.335 31.700 -0.008 0.000 0.955 101 F N 0.811 120.735 119.950 -0.044 0.000 2.459 101 F HA 0.156 4.683 4.527 0.001 0.000 0.346 101 F C 1.520 177.284 175.800 -0.060 0.000 1.128 101 F CA 0.540 58.520 58.000 -0.033 0.000 1.268 101 F CB 0.421 39.361 39.000 -0.100 0.000 1.161 101 F HN 0.134 nan 8.300 nan 0.000 0.583 102 Q N 1.960 121.835 119.800 0.125 0.000 2.257 102 Q HA 0.611 4.951 4.340 0.002 0.000 0.262 102 Q C -0.684 175.158 176.000 -0.263 0.000 0.997 102 Q CA -0.897 54.813 55.803 -0.155 0.000 0.873 102 Q CB 2.476 31.036 28.738 -0.297 0.000 1.312 102 Q HN 0.541 nan 8.270 nan 0.000 0.450 103 V N -1.592 118.024 119.914 -0.496 0.000 2.881 103 V HA 0.681 4.802 4.120 0.002 0.000 0.316 103 V C -0.783 174.859 176.094 -0.753 0.000 1.070 103 V CA -0.779 61.276 62.300 -0.408 0.000 0.976 103 V CB 1.353 33.036 31.823 -0.233 0.000 1.038 103 V HN 0.636 nan 8.190 nan 0.000 0.446 104 F N 2.666 122.483 119.950 -0.222 0.000 2.622 104 F HA 0.483 5.011 4.527 0.001 0.000 0.338 104 F C -1.653 173.986 175.800 -0.267 0.000 1.334 104 F CA -1.671 56.135 58.000 -0.323 0.000 1.179 104 F CB 1.503 40.062 39.000 -0.735 0.000 1.471 104 F HN 0.406 nan 8.300 nan 0.000 0.576 105 P HA -0.136 nan 4.420 nan 0.000 0.223 105 P C 0.594 177.876 177.300 -0.030 0.000 1.151 105 P CA 1.400 64.471 63.100 -0.049 0.000 0.787 105 P CB 0.491 32.165 31.700 -0.044 0.000 0.788 106 E N -0.082 120.106 120.200 -0.020 0.000 2.499 106 E HA 0.323 4.674 4.350 0.002 0.000 0.199 106 E C 1.163 177.759 176.600 -0.008 0.000 1.016 106 E CA 0.066 56.463 56.400 -0.004 0.000 0.933 106 E CB 0.075 29.781 29.700 0.010 0.000 1.050 106 E HN 0.213 nan 8.360 nan 0.000 0.462 107 G N 1.003 109.766 108.800 -0.062 0.000 2.760 107 G HA2 -0.257 3.704 3.960 0.002 0.000 0.246 107 G HA3 -0.257 3.704 3.960 0.002 0.000 0.246 107 G C -0.521 174.262 174.900 -0.196 0.000 1.359 107 G CA -0.839 44.169 45.100 -0.153 0.000 0.861 107 G HN 0.137 nan 8.290 nan 0.000 0.541 108 F N 1.193 121.101 119.950 -0.071 0.000 2.371 108 F HA 0.530 5.057 4.527 0.000 0.000 0.329 108 F C -1.271 174.466 175.800 -0.104 0.000 1.107 108 F CA -1.410 56.438 58.000 -0.254 0.000 1.137 108 F CB 1.088 39.813 39.000 -0.458 0.000 1.214 108 F HN 0.266 nan 8.300 nan 0.000 0.536 109 P HA 0.009 nan 4.420 nan 0.000 0.269 109 P C 0.508 177.799 177.300 -0.014 0.000 1.209 109 P CA -0.281 62.880 63.100 0.101 0.000 0.776 109 P CB 0.710 32.547 31.700 0.227 0.000 0.876 110 K N 2.398 122.806 120.400 0.012 0.000 2.113 110 K HA -0.255 4.066 4.320 0.002 0.000 0.208 110 K C 1.173 177.739 176.600 -0.056 0.000 1.047 110 K CA 1.854 58.131 56.287 -0.017 0.000 0.928 110 K CB -0.122 32.383 32.500 0.008 0.000 0.716 110 K HN 0.263 nan 8.250 nan 0.000 0.446 111 E N 0.967 121.148 120.200 -0.031 0.000 2.097 111 E HA -0.207 4.144 4.350 0.002 0.000 0.196 111 E C 1.822 178.320 176.600 -0.170 0.000 1.000 111 E CA 1.326 57.710 56.400 -0.027 0.000 0.804 111 E CB -0.254 29.515 29.700 0.117 0.000 0.740 111 E HN 0.297 nan 8.360 nan 0.000 0.454 112 L N 0.200 121.141 121.223 -0.470 0.000 2.027 112 L HA -0.110 4.231 4.340 0.002 0.000 0.206 112 L C 1.877 178.530 176.870 -0.362 0.000 1.074 112 L CA 1.613 56.043 54.840 -0.683 0.000 0.745 112 L CB -0.341 41.005 42.059 -1.189 0.000 0.898 112 L HN 0.154 nan 8.230 nan 0.000 0.433 113 L N -0.685 120.377 121.223 -0.269 0.000 2.083 113 L HA -0.186 4.155 4.340 0.002 0.000 0.209 113 L C 2.239 179.037 176.870 -0.121 0.000 1.083 113 L CA 1.205 55.939 54.840 -0.176 0.000 0.752 113 L CB -1.000 40.993 42.059 -0.109 0.000 0.899 113 L HN 0.302 nan 8.230 nan 0.000 0.433 114 D N 0.292 120.633 120.400 -0.098 0.000 2.117 114 D HA -0.179 4.462 4.640 0.002 0.000 0.197 114 D C 2.112 178.374 176.300 -0.064 0.000 0.987 114 D CA 1.150 55.112 54.000 -0.063 0.000 0.829 114 D CB -0.027 40.749 40.800 -0.040 0.000 0.961 114 D HN 0.370 nan 8.370 nan 0.000 0.460 115 E N -0.124 120.028 120.200 -0.080 0.000 2.077 115 E HA -0.159 4.192 4.350 0.002 0.000 0.193 115 E C 2.044 178.596 176.600 -0.080 0.000 0.989 115 E CA 0.334 56.694 56.400 -0.067 0.000 0.800 115 E CB -0.064 29.598 29.700 -0.063 0.000 0.746 115 E HN 0.081 nan 8.360 nan 0.000 0.452 116 L N 1.615 122.769 121.223 -0.116 0.000 2.017 116 L HA -0.203 4.138 4.340 0.002 0.000 0.208 116 L C 2.270 179.091 176.870 -0.082 0.000 1.073 116 L CA 1.893 56.664 54.840 -0.115 0.000 0.745 116 L CB -0.430 41.533 42.059 -0.160 0.000 0.894 116 L HN 0.104 nan 8.230 nan 0.000 0.432 117 E N -0.802 119.355 120.200 -0.073 0.000 2.058 117 E HA -0.292 4.059 4.350 0.002 0.000 0.194 117 E C 2.112 178.688 176.600 -0.041 0.000 0.997 117 E CA 1.469 57.839 56.400 -0.050 0.000 0.801 117 E CB -0.243 29.431 29.700 -0.043 0.000 0.746 117 E HN 0.587 nan 8.360 nan 0.000 0.450 118 E N 0.529 120.705 120.200 -0.040 0.000 2.085 118 E HA -0.217 4.134 4.350 0.002 0.000 0.194 118 E C 1.940 178.523 176.600 -0.029 0.000 0.994 118 E CA 1.171 57.553 56.400 -0.030 0.000 0.801 118 E CB 0.078 29.763 29.700 -0.026 0.000 0.743 118 E HN 0.206 nan 8.360 nan 0.000 0.453 119 K N -0.494 119.883 120.400 -0.037 0.000 2.228 119 K HA -0.052 4.269 4.320 0.002 0.000 0.202 119 K C 2.155 178.734 176.600 -0.034 0.000 1.051 119 K CA 1.530 57.796 56.287 -0.035 0.000 0.960 119 K CB 0.051 32.526 32.500 -0.041 0.000 0.743 119 K HN 0.255 nan 8.250 nan 0.000 0.458 120 T N -3.556 110.975 114.554 -0.039 0.000 3.015 120 T HA 0.153 4.504 4.350 0.002 0.000 0.250 120 T C 1.385 176.068 174.700 -0.028 0.000 1.057 120 T CA 0.566 62.645 62.100 -0.035 0.000 1.066 120 T CB 0.460 69.304 68.868 -0.041 0.000 0.959 120 T HN 0.267 nan 8.240 nan 0.000 0.488 121 G N 1.853 110.637 108.800 -0.027 0.000 2.160 121 G HA2 -0.259 3.702 3.960 0.002 0.000 0.251 121 G HA3 -0.259 3.702 3.960 0.002 0.000 0.251 121 G C -0.015 174.872 174.900 -0.021 0.000 1.008 121 G CA 0.062 45.149 45.100 -0.022 0.000 0.724 121 G HN 0.717 nan 8.290 nan 0.000 0.514 122 R N -0.063 120.422 120.500 -0.024 0.000 2.621 122 R HA 0.443 4.784 4.340 0.002 0.000 0.292 122 R C 0.116 176.403 176.300 -0.022 0.000 0.969 122 R CA -1.073 55.015 56.100 -0.020 0.000 0.887 122 R CB 1.429 31.717 30.300 -0.019 0.000 1.180 122 R HN 0.044 nan 8.270 nan 0.000 0.450 123 K N 2.550 122.941 120.400 -0.015 0.000 2.319 123 K HA 0.224 4.545 4.320 0.002 0.000 0.265 123 K C 0.234 176.826 176.600 -0.013 0.000 1.000 123 K CA -0.214 56.064 56.287 -0.014 0.000 0.943 123 K CB 0.694 33.190 32.500 -0.008 0.000 0.950 123 K HN 0.369 nan 8.250 nan 0.000 0.485 124 I N 3.851 124.412 120.570 -0.016 0.000 2.354 124 I HA 0.387 4.558 4.170 0.002 0.000 0.292 124 I C 0.510 176.629 176.117 0.004 0.000 0.989 124 I CA -0.847 60.446 61.300 -0.012 0.000 1.188 124 I CB 0.693 38.673 38.000 -0.034 0.000 1.342 124 I HN 0.541 nan 8.210 nan 0.000 0.457 125 I N 1.242 121.822 120.570 0.017 0.000 2.846 125 I HA 0.963 5.134 4.170 0.002 0.000 0.307 125 I C 0.711 176.849 176.117 0.036 0.000 1.053 125 I CA -0.478 60.835 61.300 0.021 0.000 1.050 125 I CB 2.227 40.236 38.000 0.013 0.000 1.239 125 I HN 0.706 nan 8.210 nan 0.000 0.439 126 G N 3.701 112.519 108.800 0.029 0.000 4.794 126 G HA2 -0.353 3.608 3.960 0.002 0.000 0.275 126 G HA3 -0.353 3.608 3.960 0.002 0.000 0.275 126 G C 0.356 175.296 174.900 0.067 0.000 1.648 126 G CA 0.567 45.690 45.100 0.038 0.000 1.154 126 G HN 1.504 nan 8.290 nan 0.000 0.680 127 N N 0.641 119.413 118.700 0.121 0.000 2.696 127 N HA -0.142 4.599 4.740 0.002 0.000 0.256 127 N C -0.139 175.426 175.510 0.093 0.000 1.031 127 N CA 2.556 55.696 53.050 0.150 0.000 0.730 127 N CB -1.202 37.353 38.487 0.114 0.000 0.894 127 N HN 1.383 nan 8.380 nan 0.000 0.544 128 K N -2.120 118.341 120.400 0.103 0.000 2.579 128 K HA 0.640 4.961 4.320 0.002 0.000 0.284 128 K C -3.352 173.296 176.600 0.080 0.000 0.990 128 K CA -1.917 54.400 56.287 0.050 0.000 0.880 128 K CB 1.264 33.785 32.500 0.034 0.000 1.488 128 K HN -0.166 nan 8.250 nan 0.000 0.425 129 P HA 0.253 nan 4.420 nan 0.000 0.271 129 P C -1.293 176.055 177.300 0.080 0.000 1.216 129 P CA -0.091 63.044 63.100 0.059 0.000 0.771 129 P CB 1.088 32.795 31.700 0.012 0.000 0.864 130 A N 1.943 124.847 122.820 0.140 0.000 2.597 130 A HA 0.590 4.911 4.320 0.002 0.000 0.292 130 A C -0.354 177.296 177.584 0.111 0.000 1.057 130 A CA -0.529 51.550 52.037 0.071 0.000 0.674 130 A CB 0.640 19.617 19.000 -0.038 0.000 1.278 130 A HN 0.488 nan 8.150 nan 0.000 0.416 131 S N 0.245 115.959 115.700 0.023 0.000 2.592 131 S HA 0.480 4.951 4.470 0.002 0.000 0.271 131 S C 1.320 175.895 174.600 -0.041 0.000 1.326 131 S CA 0.254 58.474 58.200 0.034 0.000 1.024 131 S CB 1.165 64.366 63.200 0.001 0.000 0.921 131 S HN 2.088 nan 8.310 nan 0.000 0.527 132 G N 1.297 110.124 108.800 0.045 0.000 2.450 132 G HA2 -0.153 3.808 3.960 0.002 0.000 0.220 132 G HA3 -0.153 3.808 3.960 0.002 0.000 0.220 132 G C 1.168 175.973 174.900 -0.159 0.000 1.130 132 G CA 1.275 46.353 45.100 -0.038 0.000 0.760 132 G HN 0.747 nan 8.290 nan 0.000 0.557 133 T N 1.021 115.520 114.554 -0.091 0.000 2.732 133 T HA -0.072 4.279 4.350 0.002 0.000 0.261 133 T C 2.297 176.929 174.700 -0.114 0.000 1.040 133 T CA 1.526 63.576 62.100 -0.084 0.000 1.145 133 T CB -0.242 68.605 68.868 -0.035 0.000 0.866 133 T HN 0.753 nan 8.240 nan 0.000 0.427 134 E N 0.660 120.795 120.200 -0.109 0.000 2.204 134 E HA -0.093 4.258 4.350 0.002 0.000 0.194 134 E C 2.111 178.613 176.600 -0.163 0.000 0.989 134 E CA 0.822 57.159 56.400 -0.104 0.000 0.824 134 E CB -0.380 29.277 29.700 -0.072 0.000 0.756 134 E HN 0.373 nan 8.360 nan 0.000 0.477 135 I N 0.972 121.374 120.570 -0.281 0.000 2.617 135 I HA -0.113 4.058 4.170 0.002 0.000 0.256 135 I C 2.064 177.957 176.117 -0.373 0.000 1.167 135 I CA 0.781 61.854 61.300 -0.378 0.000 1.469 135 I CB 0.078 37.654 38.000 -0.707 0.000 1.098 135 I HN 0.163 nan 8.210 nan 0.000 0.436 136 L N -0.454 120.528 121.223 -0.400 0.000 2.095 136 L HA -0.137 4.204 4.340 0.002 0.000 0.204 136 L C 2.039 178.811 176.870 -0.163 0.000 1.080 136 L CA 0.984 55.532 54.840 -0.487 0.000 0.759 136 L CB -0.847 40.848 42.059 -0.607 0.000 0.914 136 L HN 0.158 nan 8.230 nan 0.000 0.439 137 D N 0.142 120.517 120.400 -0.042 0.000 2.133 137 D HA -0.242 4.399 4.640 0.002 0.000 0.195 137 D C 2.045 178.362 176.300 0.028 0.000 0.997 137 D CA 1.325 55.355 54.000 0.050 0.000 0.840 137 D CB 0.036 40.839 40.800 0.006 0.000 0.947 137 D HN 0.341 nan 8.370 nan 0.000 0.452 138 E N -0.487 119.690 120.200 -0.040 0.000 2.046 138 E HA -0.032 4.319 4.350 0.002 0.000 0.190 138 E C 1.615 178.198 176.600 -0.028 0.000 0.982 138 E CA 0.593 56.972 56.400 -0.035 0.000 0.800 138 E CB 0.205 29.868 29.700 -0.061 0.000 0.756 138 E HN 0.224 nan 8.360 nan 0.000 0.449 139 L N -1.331 119.845 121.223 -0.080 0.000 2.966 139 L HA 0.304 4.644 4.340 0.002 0.000 0.262 139 L C 2.023 178.840 176.870 -0.087 0.000 1.165 139 L CA 0.179 54.977 54.840 -0.070 0.000 0.978 139 L CB 0.806 42.812 42.059 -0.088 0.000 1.337 139 L HN 0.141 nan 8.230 nan 0.000 0.563 140 G N 0.087 108.768 108.800 -0.198 0.000 2.440 140 G HA2 -0.320 3.641 3.960 0.002 0.000 0.218 140 G HA3 -0.320 3.641 3.960 0.002 0.000 0.218 140 G C 1.342 176.266 174.900 0.040 0.000 1.154 140 G CA 0.858 45.707 45.100 -0.419 0.000 0.767 140 G HN 0.353 nan 8.290 nan 0.000 0.552 141 Q N -0.010 119.943 119.800 0.255 0.000 2.050 141 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 141 Q C 2.416 178.498 176.000 0.137 0.000 0.980 141 Q CA 1.751 57.716 55.803 0.269 0.000 0.840 141 Q CB -0.229 28.637 28.738 0.214 0.000 0.898 141 Q HN 0.681 nan 8.270 nan 0.000 0.424 142 E N -0.294 119.957 120.200 0.086 0.000 2.058 142 E HA -0.285 4.066 4.350 0.002 0.000 0.194 142 E C 2.162 178.794 176.600 0.054 0.000 0.997 142 E CA 1.218 57.650 56.400 0.053 0.000 0.801 142 E CB -0.069 29.650 29.700 0.032 0.000 0.746 142 E HN 0.301 nan 8.360 nan 0.000 0.450 143 Q N 0.486 120.328 119.800 0.070 0.000 2.045 143 Q HA -0.221 4.119 4.340 0.002 0.000 0.206 143 Q C 2.213 178.255 176.000 0.070 0.000 0.991 143 Q CA 2.059 57.917 55.803 0.091 0.000 0.851 143 Q CB -0.311 28.536 28.738 0.182 0.000 0.911 143 Q HN 0.447 nan 8.270 nan 0.000 0.418 144 M N -0.024 119.630 119.600 0.090 0.000 2.108 144 M HA -0.200 4.281 4.480 0.002 0.000 0.261 144 M C 1.808 178.097 176.300 -0.018 0.000 1.066 144 M CA 1.730 57.031 55.300 0.002 0.000 1.107 144 M CB -0.211 32.413 32.600 0.040 0.000 1.356 144 M HN 0.207 nan 8.290 nan 0.000 0.406 145 E N -1.097 119.114 120.200 0.017 0.000 2.318 145 E HA -0.075 4.276 4.350 0.002 0.000 0.193 145 E C 1.787 178.387 176.600 -0.000 0.000 0.998 145 E CA 1.485 57.889 56.400 0.006 0.000 0.859 145 E CB 0.175 29.887 29.700 0.021 0.000 0.812 145 E HN 0.605 nan 8.360 nan 0.000 0.492 146 T N -4.451 110.106 114.554 0.005 0.000 2.964 146 T HA 0.281 4.631 4.350 0.002 0.000 0.249 146 T C 1.601 176.298 174.700 -0.004 0.000 1.000 146 T CA 0.387 62.488 62.100 0.001 0.000 0.992 146 T CB 0.865 69.737 68.868 0.007 0.000 1.087 146 T HN 0.176 nan 8.240 nan 0.000 0.489 147 G N 1.334 110.131 108.800 -0.004 0.000 2.143 147 G HA2 -0.243 3.718 3.960 0.002 0.000 0.249 147 G HA3 -0.243 3.718 3.960 0.002 0.000 0.249 147 G C 0.181 175.080 174.900 -0.001 0.000 0.981 147 G CA 0.164 45.258 45.100 -0.009 0.000 0.665 147 G HN 0.759 nan 8.290 nan 0.000 0.528 148 S N -0.377 115.329 115.700 0.009 0.000 2.614 148 S HA 0.633 5.104 4.470 0.002 0.000 0.265 148 S C 0.570 175.185 174.600 0.026 0.000 1.303 148 S CA -0.222 57.985 58.200 0.012 0.000 1.000 148 S CB 1.076 64.284 63.200 0.013 0.000 0.935 148 S HN 0.435 nan 8.310 nan 0.000 0.551 149 L N 2.010 123.246 121.223 0.022 0.000 2.282 149 L HA 0.469 4.810 4.340 0.002 0.000 0.288 149 L C -0.472 176.431 176.870 0.055 0.000 1.033 149 L CA -0.417 54.447 54.840 0.039 0.000 0.807 149 L CB 0.710 42.776 42.059 0.012 0.000 1.209 149 L HN 0.530 nan 8.230 nan 0.000 0.423 150 I N 4.137 124.764 120.570 0.095 0.000 2.347 150 I HA 0.112 4.282 4.170 0.002 0.000 0.294 150 I C -0.267 175.962 176.117 0.186 0.000 1.090 150 I CA -0.095 61.268 61.300 0.106 0.000 1.314 150 I CB 0.775 38.809 38.000 0.056 0.000 1.423 150 I HN 0.249 nan 8.210 nan 0.000 0.503 151 V N 8.384 128.394 119.914 0.159 0.000 2.398 151 V HA 0.470 4.591 4.120 0.002 0.000 0.286 151 V C -0.481 175.798 176.094 0.308 0.000 1.026 151 V CA -0.474 61.919 62.300 0.156 0.000 0.868 151 V CB 1.058 32.884 31.823 0.005 0.000 0.982 151 V HN 0.647 nan 8.190 nan 0.000 0.443 152 Y N 2.170 122.538 120.300 0.114 0.000 2.728 152 Y HA 0.883 5.435 4.550 0.003 0.000 0.330 152 Y C -0.504 175.517 175.900 0.201 0.000 1.234 152 Y CA -0.875 57.309 58.100 0.140 0.000 1.070 152 Y CB 2.104 40.593 38.460 0.049 0.000 1.300 152 Y HN 0.447 nan 8.280 nan 0.000 0.467 153 T N 0.214 114.859 114.554 0.152 0.000 2.812 153 T HA 0.657 5.008 4.350 0.002 0.000 0.294 153 T C -0.736 173.984 174.700 0.034 0.000 1.159 153 T CA -0.012 62.108 62.100 0.034 0.000 1.008 153 T CB 1.317 70.180 68.868 -0.010 0.000 1.289 153 T HN 1.177 nan 8.240 nan 0.000 0.514 154 S N 0.513 116.198 115.700 -0.024 0.000 2.788 154 S HA 0.739 5.210 4.470 0.002 0.000 0.291 154 S C 1.605 176.145 174.600 -0.100 0.000 1.061 154 S CA -0.006 58.167 58.200 -0.046 0.000 0.923 154 S CB 0.407 63.557 63.200 -0.083 0.000 1.339 154 S HN 0.997 nan 8.310 nan 0.000 0.591 155 A N -0.018 122.692 122.820 -0.183 0.000 2.168 155 A HA 0.183 4.503 4.320 0.002 0.000 0.215 155 A C 0.540 177.900 177.584 -0.373 0.000 1.152 155 A CA 0.791 52.670 52.037 -0.263 0.000 0.716 155 A CB -0.772 18.023 19.000 -0.341 0.000 0.794 155 A HN 0.695 nan 8.150 nan 0.000 0.465 156 D N -1.276 118.921 120.400 -0.339 0.000 2.440 156 D HA 0.264 4.905 4.640 0.002 0.000 0.258 156 D C -0.249 175.977 176.300 -0.122 0.000 1.092 156 D CA -0.232 53.605 54.000 -0.272 0.000 1.016 156 D CB 1.397 42.057 40.800 -0.233 0.000 1.141 156 D HN -0.045 nan 8.370 nan 0.000 0.552 157 S N 0.693 116.338 115.700 -0.091 0.000 4.120 157 S HA 0.328 4.798 4.470 0.002 0.000 0.215 157 S C -0.361 174.285 174.600 0.077 0.000 1.347 157 S CA -0.548 57.673 58.200 0.035 0.000 0.889 157 S CB -1.294 61.925 63.200 0.033 0.000 1.585 157 S HN 0.283 nan 8.310 nan 0.000 0.447 158 V N 2.716 122.698 119.914 0.113 0.000 3.007 158 V HA 0.722 4.843 4.120 0.002 0.000 0.311 158 V C -0.852 175.355 176.094 0.188 0.000 1.120 158 V CA -1.184 61.167 62.300 0.086 0.000 0.980 158 V CB 1.965 33.774 31.823 -0.023 0.000 1.033 158 V HN 0.443 nan 8.190 nan 0.000 0.429 159 L N 2.904 124.180 121.223 0.090 0.000 2.343 159 L HA 0.634 4.975 4.340 0.002 0.000 0.278 159 L C -0.481 176.311 176.870 -0.129 0.000 0.996 159 L CA -0.212 54.627 54.840 -0.001 0.000 0.831 159 L CB 1.595 43.482 42.059 -0.286 0.000 1.232 159 L HN 0.910 nan 8.230 nan 0.000 0.413 160 Q N 5.941 125.594 119.800 -0.245 0.000 2.312 160 Q HA 0.581 4.922 4.340 0.002 0.000 0.263 160 Q C -1.175 174.689 176.000 -0.227 0.000 0.995 160 Q CA -0.543 55.038 55.803 -0.371 0.000 0.853 160 Q CB 3.033 31.238 28.738 -0.889 0.000 1.300 160 Q HN 0.597 nan 8.270 nan 0.000 0.448 161 I N 1.747 122.289 120.570 -0.048 0.000 2.411 161 I HA 0.541 4.712 4.170 0.002 0.000 0.284 161 I C -0.586 175.633 176.117 0.170 0.000 1.012 161 I CA -0.786 60.553 61.300 0.064 0.000 1.119 161 I CB 1.623 39.634 38.000 0.018 0.000 1.261 161 I HN 0.559 nan 8.210 nan 0.000 0.448 162 A N 5.394 128.375 122.820 0.268 0.000 2.317 162 A HA 0.956 5.277 4.320 0.002 0.000 0.327 162 A C -0.411 177.376 177.584 0.338 0.000 1.178 162 A CA -0.386 51.852 52.037 0.335 0.000 0.817 162 A CB 1.245 20.428 19.000 0.306 0.000 1.189 162 A HN 0.847 nan 8.150 nan 0.000 0.489 163 A N 1.604 124.610 122.820 0.309 0.000 2.547 163 A HA 0.593 4.914 4.320 0.002 0.000 0.297 163 A C -0.892 176.374 177.584 -0.531 0.000 1.056 163 A CA -0.579 51.487 52.037 0.048 0.000 0.688 163 A CB 0.487 19.489 19.000 0.004 0.000 1.282 163 A HN 1.133 nan 8.150 nan 0.000 0.400 164 H N 0.812 119.289 119.070 -0.988 0.000 2.722 164 H HA 0.268 4.825 4.556 0.002 0.000 0.328 164 H C 0.948 175.970 175.328 -0.510 0.000 1.067 164 H CA 0.400 55.741 56.048 -1.178 0.000 1.447 164 H CB 0.883 30.133 29.762 -0.854 0.000 1.469 164 H HN 0.780 nan 8.280 nan 0.000 0.544 165 E N 3.107 123.107 120.200 -0.333 0.000 2.268 165 E HA -0.149 4.202 4.350 0.002 0.000 0.195 165 E C 1.231 177.838 176.600 0.011 0.000 0.995 165 E CA 0.593 56.912 56.400 -0.136 0.000 0.836 165 E CB 0.291 29.890 29.700 -0.168 0.000 0.763 165 E HN 0.713 nan 8.360 nan 0.000 0.491 166 E N 0.161 120.499 120.200 0.230 0.000 2.208 166 E HA -0.095 4.256 4.350 0.002 0.000 0.193 166 E C 2.084 178.671 176.600 -0.022 0.000 0.988 166 E CA 0.696 57.144 56.400 0.081 0.000 0.828 166 E CB 0.198 29.929 29.700 0.053 0.000 0.763 166 E HN 0.185 nan 8.360 nan 0.000 0.478 167 V N 0.170 120.061 119.914 -0.038 0.000 2.672 167 V HA 0.021 4.142 4.120 0.002 0.000 0.242 167 V C 1.017 177.075 176.094 -0.060 0.000 1.059 167 V CA 0.506 62.760 62.300 -0.076 0.000 1.081 167 V CB 0.589 32.347 31.823 -0.108 0.000 0.752 167 V HN -0.116 nan 8.190 nan 0.000 0.472 168 V N 2.690 122.564 119.914 -0.067 0.000 2.357 168 V HA 0.401 4.522 4.120 0.002 0.000 0.281 168 V C -2.625 173.416 176.094 -0.089 0.000 1.015 168 V CA -1.796 60.463 62.300 -0.068 0.000 0.827 168 V CB 1.296 33.083 31.823 -0.060 0.000 1.018 168 V HN 0.283 nan 8.190 nan 0.000 0.432 169 P HA 0.096 nan 4.420 nan 0.000 0.268 169 P C 1.234 178.431 177.300 -0.171 0.000 1.208 169 P CA -0.052 62.979 63.100 -0.115 0.000 0.777 169 P CB 0.961 32.601 31.700 -0.099 0.000 0.875 170 L N 1.790 122.873 121.223 -0.234 0.000 2.043 170 L HA -0.232 4.109 4.340 0.002 0.000 0.212 170 L C 1.781 178.290 176.870 -0.602 0.000 1.075 170 L CA 2.377 56.977 54.840 -0.401 0.000 0.752 170 L CB -0.619 41.170 42.059 -0.450 0.000 0.891 170 L HN 0.519 nan 8.230 nan 0.000 0.432 171 D N -0.852 119.278 120.400 -0.451 0.000 2.178 171 D HA -0.306 4.335 4.640 0.002 0.000 0.201 171 D C 1.844 178.053 176.300 -0.152 0.000 0.980 171 D CA 1.397 55.189 54.000 -0.346 0.000 0.842 171 D CB -0.402 40.291 40.800 -0.179 0.000 0.948 171 D HN 0.506 nan 8.370 nan 0.000 0.472 172 E N -0.353 119.773 120.200 -0.123 0.000 2.152 172 E HA -0.113 4.238 4.350 0.002 0.000 0.192 172 E C 2.150 178.735 176.600 -0.024 0.000 0.983 172 E CA 0.128 56.495 56.400 -0.055 0.000 0.818 172 E CB -0.073 29.595 29.700 -0.053 0.000 0.758 172 E HN 0.189 nan 8.360 nan 0.000 0.467 173 L N 0.443 121.637 121.223 -0.048 0.000 2.083 173 L HA -0.169 4.172 4.340 0.002 0.000 0.209 173 L C 1.843 178.816 176.870 0.172 0.000 1.083 173 L CA 1.653 56.512 54.840 0.031 0.000 0.752 173 L CB -0.637 41.433 42.059 0.019 0.000 0.899 173 L HN 0.283 nan 8.230 nan 0.000 0.433 174 Y N -0.189 120.108 120.300 -0.005 0.000 2.145 174 Y HA -0.308 4.243 4.550 0.001 0.000 0.286 174 Y C 2.586 178.509 175.900 0.038 0.000 1.145 174 Y CA 1.108 59.247 58.100 0.064 0.000 1.148 174 Y CB -0.164 38.277 38.460 -0.031 0.000 0.981 174 Y HN 0.200 nan 8.280 nan 0.000 0.507 175 K N 0.437 120.935 120.400 0.163 0.000 2.063 175 K HA -0.210 4.111 4.320 0.002 0.000 0.208 175 K C 1.836 178.427 176.600 -0.015 0.000 1.048 175 K CA 1.694 58.016 56.287 0.058 0.000 0.928 175 K CB -0.284 32.236 32.500 0.034 0.000 0.713 175 K HN 0.312 nan 8.250 nan 0.000 0.442 176 I N 0.561 121.125 120.570 -0.011 0.000 2.226 176 I HA -0.359 3.812 4.170 0.002 0.000 0.245 176 I C 2.393 178.444 176.117 -0.111 0.000 1.100 176 I CA 0.986 62.257 61.300 -0.049 0.000 1.374 176 I CB -0.270 37.714 38.000 -0.026 0.000 1.057 176 I HN 0.269 nan 8.210 nan 0.000 0.413 177 C N 0.350 119.576 119.300 -0.123 0.000 2.440 177 C HA -0.142 4.318 4.460 0.002 0.000 0.278 177 C C 2.802 177.406 174.990 -0.643 0.000 1.295 177 C CA 0.664 59.509 59.018 -0.289 0.000 1.738 177 C CB -0.865 26.794 27.740 -0.134 0.000 1.987 177 C HN 0.431 nan 8.230 nan 0.000 0.492 178 K N 0.785 120.800 120.400 -0.640 0.000 2.057 178 K HA -0.106 4.215 4.320 0.002 0.000 0.207 178 K C 1.786 178.219 176.600 -0.278 0.000 1.049 178 K CA 1.383 57.332 56.287 -0.564 0.000 0.931 178 K CB -0.211 32.170 32.500 -0.198 0.000 0.714 178 K HN 0.461 nan 8.250 nan 0.000 0.440 179 I N 0.883 121.340 120.570 -0.188 0.000 2.179 179 I HA -0.273 3.898 4.170 0.002 0.000 0.242 179 I C 2.436 178.471 176.117 -0.137 0.000 1.088 179 I CA 1.266 62.492 61.300 -0.123 0.000 1.357 179 I CB -0.322 37.623 38.000 -0.091 0.000 1.051 179 I HN 0.220 nan 8.210 nan 0.000 0.409 180 A N 0.632 123.343 122.820 -0.180 0.000 1.933 180 A HA -0.255 4.066 4.320 0.002 0.000 0.218 180 A C 2.307 179.800 177.584 -0.152 0.000 1.175 180 A CA 1.902 53.829 52.037 -0.184 0.000 0.628 180 A CB -0.524 18.345 19.000 -0.218 0.000 0.814 180 A HN 0.318 nan 8.150 nan 0.000 0.444 181 R N 0.445 120.837 120.500 -0.180 0.000 2.081 181 R HA -0.116 4.224 4.340 0.002 0.000 0.235 181 R C 1.828 178.120 176.300 -0.014 0.000 1.131 181 R CA 2.159 58.207 56.100 -0.088 0.000 0.960 181 R CB -0.560 29.665 30.300 -0.125 0.000 0.856 181 R HN 0.675 nan 8.270 nan 0.000 0.436 182 E N 0.050 120.229 120.200 -0.035 0.000 2.072 182 E HA -0.146 4.205 4.350 0.002 0.000 0.191 182 E C 2.012 178.622 176.600 0.016 0.000 0.985 182 E CA 1.450 57.852 56.400 0.002 0.000 0.801 182 E CB -0.191 29.504 29.700 -0.009 0.000 0.750 182 E HN 0.293 nan 8.360 nan 0.000 0.452 183 L N 0.886 122.104 121.223 -0.008 0.000 2.131 183 L HA -0.138 4.203 4.340 0.002 0.000 0.210 183 L C 2.478 179.403 176.870 0.091 0.000 1.092 183 L CA 1.490 56.342 54.840 0.019 0.000 0.759 183 L CB -0.609 41.422 42.059 -0.046 0.000 0.903 183 L HN 0.313 nan 8.230 nan 0.000 0.435 184 T N -3.097 111.496 114.554 0.066 0.000 3.144 184 T HA 0.062 4.412 4.350 0.002 0.000 0.249 184 T C 0.861 175.651 174.700 0.149 0.000 1.089 184 T CA -0.277 61.905 62.100 0.137 0.000 0.989 184 T CB -0.079 68.837 68.868 0.080 0.000 0.992 184 T HN 0.033 nan 8.240 nan 0.000 0.540 185 L N 2.938 124.229 121.223 0.113 0.000 2.650 185 L HA 0.395 4.736 4.340 0.002 0.000 0.239 185 L C -0.661 176.237 176.870 0.045 0.000 1.412 185 L CA 0.147 55.046 54.840 0.099 0.000 1.219 185 L CB -1.088 41.026 42.059 0.092 0.000 1.534 185 L HN 0.208 nan 8.230 nan 0.000 0.430 186 D N 0.000 120.419 120.400 0.032 0.000 2.966 186 D HA 0.048 4.689 4.640 0.002 0.000 0.222 186 D C 0.709 176.941 176.300 -0.112 0.000 1.292 186 D CA -0.066 53.898 54.000 -0.060 0.000 0.907 186 D CB 1.438 42.199 40.800 -0.066 0.000 1.621 186 D HN 0.526 nan 8.370 nan 0.000 0.557 187 E N 2.653 122.765 120.200 -0.146 0.000 2.204 187 E HA -0.162 4.189 4.350 0.002 0.000 0.194 187 E C 0.823 177.340 176.600 -0.138 0.000 0.989 187 E CA 0.805 57.128 56.400 -0.128 0.000 0.824 187 E CB 0.103 29.730 29.700 -0.121 0.000 0.756 187 E HN 0.325 nan 8.360 nan 0.000 0.477 188 K N -0.085 120.143 120.400 -0.287 0.000 2.147 188 K HA -0.127 4.193 4.320 0.002 0.000 0.205 188 K C 0.219 176.771 176.600 -0.081 0.000 1.049 188 K CA 1.349 57.431 56.287 -0.341 0.000 0.936 188 K CB -0.048 32.009 32.500 -0.738 0.000 0.722 188 K HN 0.342 nan 8.250 nan 0.000 0.446 189 Y N -0.861 119.571 120.300 0.220 0.000 2.696 189 Y HA 0.335 4.887 4.550 0.003 0.000 0.255 189 Y C -0.216 175.883 175.900 0.332 0.000 1.103 189 Y CA -0.802 57.508 58.100 0.349 0.000 1.126 189 Y CB -0.273 38.254 38.460 0.113 0.000 1.197 189 Y HN -0.108 nan 8.280 nan 0.000 0.574 190 M N 3.143 122.952 119.600 0.348 0.000 2.341 190 M HA 0.340 4.821 4.480 0.002 0.000 0.336 190 M C -0.311 176.236 176.300 0.411 0.000 1.489 190 M CA -0.526 54.914 55.300 0.234 0.000 1.278 190 M CB 0.038 32.615 32.600 -0.039 0.000 1.657 190 M HN 0.216 nan 8.290 nan 0.000 0.455 191 V N 2.911 123.099 119.914 0.457 0.000 2.539 191 V HA 0.658 4.779 4.120 0.002 0.000 0.292 191 V C 1.025 177.405 176.094 0.476 0.000 1.045 191 V CA -0.226 62.362 62.300 0.481 0.000 0.945 191 V CB 0.979 33.015 31.823 0.355 0.000 0.993 191 V HN 0.899 nan 8.190 nan 0.000 0.464 192 G N 4.019 112.953 108.800 0.222 0.000 2.446 192 G HA2 -0.048 3.913 3.960 0.002 0.000 0.217 192 G HA3 -0.048 3.913 3.960 0.002 0.000 0.217 192 G C 0.768 175.619 174.900 -0.082 0.000 1.168 192 G CA 0.487 45.426 45.100 -0.268 0.000 0.771 192 G HN 0.785 nan 8.290 nan 0.000 0.551 193 R N -1.131 119.367 120.500 -0.002 0.000 2.604 193 R HA 0.495 4.836 4.340 0.002 0.000 0.281 193 R C -1.834 174.495 176.300 0.050 0.000 1.020 193 R CA -0.734 55.377 56.100 0.017 0.000 0.899 193 R CB 2.776 33.050 30.300 -0.044 0.000 1.205 193 R HN -0.013 nan 8.270 nan 0.000 0.450 194 V N 4.585 124.554 119.914 0.092 0.000 2.407 194 V HA 0.465 4.586 4.120 0.002 0.000 0.278 194 V C 0.050 176.229 176.094 0.141 0.000 1.037 194 V CA -0.446 61.897 62.300 0.070 0.000 0.900 194 V CB 1.365 33.197 31.823 0.015 0.000 0.983 194 V HN 0.572 nan 8.190 nan 0.000 0.459 195 I N 3.957 124.562 120.570 0.058 0.000 2.418 195 I HA 0.611 4.782 4.170 0.002 0.000 0.287 195 I C 0.468 176.640 176.117 0.092 0.000 1.008 195 I CA -0.685 60.653 61.300 0.064 0.000 1.104 195 I CB 1.832 39.823 38.000 -0.015 0.000 1.264 195 I HN 0.643 nan 8.210 nan 0.000 0.438 196 A N 6.906 129.835 122.820 0.183 0.000 2.440 196 A HA 0.511 4.832 4.320 0.002 0.000 0.251 196 A C 0.177 177.861 177.584 0.167 0.000 1.089 196 A CA -0.225 51.940 52.037 0.213 0.000 0.779 196 A CB 0.169 19.379 19.000 0.350 0.000 1.022 196 A HN 0.670 nan 8.150 nan 0.000 0.492 197 R N 2.806 123.408 120.500 0.170 0.000 2.681 197 R HA 0.274 4.615 4.340 0.002 0.000 0.277 197 R C -3.018 173.419 176.300 0.227 0.000 1.563 197 R CA -1.771 54.445 56.100 0.192 0.000 1.673 197 R CB 0.698 31.140 30.300 0.236 0.000 1.258 197 R HN 0.556 nan 8.270 nan 0.000 0.650 198 P HA 0.148 nan 4.420 nan 0.000 0.272 198 P C -0.484 176.908 177.300 0.154 0.000 1.223 198 P CA 0.012 63.167 63.100 0.092 0.000 0.784 198 P CB 0.511 32.217 31.700 0.009 0.000 0.923 199 F N 0.508 120.388 119.950 -0.117 0.000 2.643 199 F HA 0.748 5.276 4.527 0.001 0.000 0.314 199 F C -0.937 174.643 175.800 -0.367 0.000 1.096 199 F CA -1.341 56.556 58.000 -0.173 0.000 0.953 199 F CB 1.113 40.011 39.000 -0.170 0.000 1.345 199 F HN 0.323 nan 8.300 nan 0.000 0.468 200 V N -1.219 118.593 119.914 -0.169 0.000 3.156 200 V HA 1.092 5.212 4.120 0.002 0.000 0.311 200 V C 0.007 176.178 176.094 0.129 0.000 1.208 200 V CA -0.506 61.550 62.300 -0.408 0.000 1.063 200 V CB 0.756 32.474 31.823 -0.174 0.000 1.098 200 V HN 2.300 nan 8.190 nan 0.000 0.452 201 G N 1.095 110.047 108.800 0.253 0.000 2.447 201 G HA2 0.193 4.154 3.960 0.002 0.000 0.220 201 G HA3 0.193 4.154 3.960 0.002 0.000 0.220 201 G C -1.080 174.072 174.900 0.420 0.000 1.261 201 G CA 0.012 45.311 45.100 0.331 0.000 1.000 201 G HN 1.301 nan 8.290 nan 0.000 0.515 202 E N 0.283 120.471 120.200 -0.020 0.000 2.359 202 E HA 0.645 4.996 4.350 0.002 0.000 0.266 202 E C -2.715 173.356 176.600 -0.881 0.000 0.920 202 E CA -1.804 54.483 56.400 -0.188 0.000 0.788 202 E CB 1.411 31.053 29.700 -0.096 0.000 1.279 202 E HN 0.412 nan 8.360 nan 0.000 0.438 203 P HA 0.002 nan 4.420 nan 0.000 0.260 203 P C 0.597 177.624 177.300 -0.456 0.000 1.172 203 P CA 1.544 64.292 63.100 -0.587 0.000 0.760 203 P CB 0.241 31.867 31.700 -0.123 0.000 0.773 204 G N 2.757 111.305 108.800 -0.421 0.000 2.179 204 G HA2 -0.290 3.671 3.960 0.002 0.000 0.260 204 G HA3 -0.290 3.671 3.960 0.002 0.000 0.260 204 G C 0.375 175.140 174.900 -0.224 0.000 0.977 204 G CA 0.217 45.181 45.100 -0.227 0.000 0.641 204 G HN 0.698 nan 8.290 nan 0.000 0.533 205 N N -0.627 117.853 118.700 -0.366 0.000 2.620 205 N HA 0.313 5.054 4.740 0.002 0.000 0.277 205 N C -0.438 174.968 175.510 -0.174 0.000 1.726 205 N CA -0.483 52.445 53.050 -0.204 0.000 0.840 205 N CB 0.121 38.529 38.487 -0.131 0.000 1.379 205 N HN 0.144 nan 8.380 nan 0.000 0.506 206 F N 0.711 120.688 119.950 0.044 0.000 2.399 206 F HA 0.287 4.813 4.527 -0.001 0.000 0.342 206 F C 0.883 176.710 175.800 0.044 0.000 1.106 206 F CA -0.029 58.015 58.000 0.072 0.000 1.196 206 F CB 1.531 40.537 39.000 0.010 0.000 1.163 206 F HN -0.061 nan 8.300 nan 0.000 0.547 207 T N 3.824 118.555 114.554 0.296 0.000 2.815 207 T HA 0.315 4.666 4.350 0.002 0.000 0.289 207 T C -0.250 174.551 174.700 0.169 0.000 1.000 207 T CA -0.854 61.344 62.100 0.164 0.000 0.958 207 T CB 0.696 69.629 68.868 0.108 0.000 0.944 207 T HN 0.405 nan 8.240 nan 0.000 0.442 208 R N 2.505 123.078 120.500 0.121 0.000 2.370 208 R HA 0.308 4.649 4.340 0.002 0.000 0.309 208 R C 1.017 177.372 176.300 0.090 0.000 1.059 208 R CA -0.422 55.748 56.100 0.116 0.000 0.981 208 R CB 0.187 30.533 30.300 0.076 0.000 0.972 208 R HN 0.678 nan 8.270 nan 0.000 0.437 209 T N 0.207 114.813 114.554 0.088 0.000 2.899 209 T HA 0.214 4.565 4.350 0.002 0.000 0.295 209 T C -1.719 173.015 174.700 0.056 0.000 1.033 209 T CA -1.593 60.541 62.100 0.056 0.000 1.084 209 T CB 1.011 69.897 68.868 0.032 0.000 0.979 209 T HN 0.395 nan 8.240 nan 0.000 0.532 210 P HA 0.230 nan 4.420 nan 0.000 0.237 210 P C -0.931 176.400 177.300 0.051 0.000 1.788 210 P CA -0.235 62.890 63.100 0.041 0.000 1.061 210 P CB -0.656 31.062 31.700 0.030 0.000 1.967 211 N N 1.480 120.221 118.700 0.068 0.000 2.372 211 N HA 0.282 5.023 4.740 0.002 0.000 0.291 211 N C -0.629 174.936 175.510 0.092 0.000 1.024 211 N CA -0.796 52.313 53.050 0.098 0.000 0.873 211 N CB 1.241 39.806 38.487 0.131 0.000 1.206 211 N HN -0.006 nan 8.380 nan 0.000 0.486 212 R N 3.419 123.971 120.500 0.088 0.000 2.352 212 R HA 0.242 4.583 4.340 0.002 0.000 0.304 212 R C -1.638 174.687 176.300 0.041 0.000 1.104 212 R CA -0.476 55.648 56.100 0.040 0.000 0.991 212 R CB 0.098 30.396 30.300 -0.003 0.000 1.140 212 R HN 0.682 nan 8.270 nan 0.000 0.540 213 H N 3.172 122.179 119.070 -0.105 0.000 3.017 213 H HA 0.239 4.796 4.556 0.001 0.000 0.340 213 H C -1.714 173.438 175.328 -0.293 0.000 1.014 213 H CA -0.500 55.372 56.048 -0.293 0.000 1.341 213 H CB 1.646 31.136 29.762 -0.452 0.000 1.739 213 H HN 0.834 nan 8.280 nan 0.000 0.506 214 D N 2.622 122.659 120.400 -0.606 0.000 2.643 214 D HA 0.280 4.921 4.640 0.002 0.000 0.283 214 D C -1.679 174.209 176.300 -0.687 0.000 1.242 214 D CA -0.556 53.216 54.000 -0.379 0.000 0.863 214 D CB 1.220 41.931 40.800 -0.148 0.000 1.382 214 D HN 0.300 nan 8.370 nan 0.000 0.444 215 Y N -0.532 119.698 120.300 -0.117 0.000 2.322 215 Y HA 0.692 5.243 4.550 0.002 0.000 0.324 215 Y C 0.024 175.906 175.900 -0.031 0.000 1.027 215 Y CA -1.096 56.957 58.100 -0.077 0.000 1.179 215 Y CB 2.073 40.509 38.460 -0.041 0.000 1.136 215 Y HN 0.772 nan 8.280 nan 0.000 0.449 216 A N 3.430 126.297 122.820 0.079 0.000 2.309 216 A HA 0.922 5.243 4.320 0.002 0.000 0.317 216 A C -1.061 176.617 177.584 0.157 0.000 1.134 216 A CA -0.864 51.221 52.037 0.080 0.000 0.866 216 A CB 1.115 20.116 19.000 0.002 0.000 1.329 216 A HN 0.745 nan 8.150 nan 0.000 0.477 217 L N 0.425 121.790 121.223 0.236 0.000 2.360 217 L HA 0.411 4.752 4.340 0.002 0.000 0.271 217 L C 0.245 177.267 176.870 0.253 0.000 1.057 217 L CA -0.715 54.314 54.840 0.316 0.000 0.803 217 L CB 1.254 43.634 42.059 0.536 0.000 1.207 217 L HN 0.691 nan 8.230 nan 0.000 0.445 218 K N 1.808 122.296 120.400 0.147 0.000 2.319 218 K HA 0.200 4.520 4.320 0.002 0.000 0.265 218 K C -2.285 174.095 176.600 -0.365 0.000 1.000 218 K CA -1.369 54.906 56.287 -0.020 0.000 0.943 218 K CB 0.245 32.746 32.500 0.002 0.000 0.950 218 K HN 0.257 nan 8.250 nan 0.000 0.485 219 P HA -0.112 nan 4.420 nan 0.000 0.265 219 P C -0.651 176.220 177.300 -0.716 0.000 1.187 219 P CA 0.285 62.279 63.100 -1.842 0.000 0.766 219 P CB 0.246 31.221 31.700 -1.208 0.000 0.820 220 F N 2.788 122.404 119.950 -0.557 0.000 2.626 220 F HA 0.434 4.962 4.527 0.001 0.000 0.374 220 F C 1.561 177.340 175.800 -0.036 0.000 1.184 220 F CA 0.131 58.068 58.000 -0.106 0.000 1.339 220 F CB -1.436 37.618 39.000 0.090 0.000 1.730 220 F HN 0.425 nan 8.300 nan 0.000 0.650 221 G N 0.650 109.505 108.800 0.093 0.000 2.317 221 G HA2 0.049 4.010 3.960 0.002 0.000 0.445 221 G HA3 0.049 4.010 3.960 0.002 0.000 0.445 221 G C -1.047 173.867 174.900 0.023 0.000 1.486 221 G CA -1.457 43.696 45.100 0.088 0.000 0.991 221 G HN 0.201 nan 8.290 nan 0.000 0.660 222 R N 0.699 121.221 120.500 0.038 0.000 2.347 222 R HA 0.478 4.819 4.340 0.002 0.000 0.304 222 R C 1.153 177.474 176.300 0.034 0.000 1.072 222 R CA 0.334 56.444 56.100 0.018 0.000 0.980 222 R CB 0.719 31.030 30.300 0.019 0.000 0.986 222 R HN 0.784 nan 8.270 nan 0.000 0.448 223 T N -1.762 112.801 114.554 0.015 0.000 2.862 223 T HA 0.119 4.470 4.350 0.002 0.000 0.276 223 T C 1.520 176.232 174.700 0.020 0.000 0.974 223 T CA -0.970 61.153 62.100 0.038 0.000 0.966 223 T CB 1.077 69.956 68.868 0.018 0.000 1.072 223 T HN 0.191 nan 8.240 nan 0.000 0.538 224 V N 0.866 120.797 119.914 0.029 0.000 2.469 224 V HA -0.178 3.943 4.120 0.002 0.000 0.251 224 V C 2.671 178.745 176.094 -0.033 0.000 1.064 224 V CA 2.005 64.309 62.300 0.006 0.000 1.066 224 V CB -1.063 30.769 31.823 0.015 0.000 0.667 224 V HN 0.801 nan 8.190 nan 0.000 0.461 225 M N -0.139 119.420 119.600 -0.068 0.000 2.132 225 M HA -0.169 4.312 4.480 0.002 0.000 0.263 225 M C 2.014 178.277 176.300 -0.062 0.000 1.065 225 M CA 2.128 57.372 55.300 -0.094 0.000 1.122 225 M CB -0.721 31.772 32.600 -0.178 0.000 1.365 225 M HN 0.373 nan 8.290 nan 0.000 0.411 226 N N 0.127 118.798 118.700 -0.048 0.000 2.061 226 N HA -0.240 4.501 4.740 0.002 0.000 0.193 226 N C 1.669 177.174 175.510 -0.008 0.000 1.030 226 N CA 1.612 54.648 53.050 -0.024 0.000 0.856 226 N CB -0.146 38.332 38.487 -0.015 0.000 1.023 226 N HN 0.259 nan 8.380 nan 0.000 0.424 227 E N 0.958 121.157 120.200 -0.001 0.000 2.106 227 E HA -0.060 4.291 4.350 0.002 0.000 0.192 227 E C 1.762 178.384 176.600 0.036 0.000 0.984 227 E CA 0.912 57.323 56.400 0.018 0.000 0.806 227 E CB -0.234 29.478 29.700 0.021 0.000 0.750 227 E HN 0.344 nan 8.360 nan 0.000 0.458 228 L N 0.321 121.550 121.223 0.009 0.000 2.017 228 L HA -0.155 4.186 4.340 0.002 0.000 0.208 228 L C 2.706 179.620 176.870 0.074 0.000 1.073 228 L CA 1.741 56.594 54.840 0.022 0.000 0.745 228 L CB -0.496 41.493 42.059 -0.117 0.000 0.894 228 L HN 0.159 nan 8.230 nan 0.000 0.432 229 K N 0.111 120.520 120.400 0.014 0.000 2.057 229 K HA -0.209 4.112 4.320 0.002 0.000 0.207 229 K C 1.613 178.217 176.600 0.006 0.000 1.049 229 K CA 1.853 58.142 56.287 0.003 0.000 0.931 229 K CB -0.002 32.487 32.500 -0.017 0.000 0.714 229 K HN 0.208 nan 8.250 nan 0.000 0.440 230 D N 0.185 120.592 120.400 0.012 0.000 2.219 230 D HA -0.065 4.575 4.640 0.002 0.000 0.205 230 D C 1.152 177.459 176.300 0.013 0.000 0.970 230 D CA 0.920 54.926 54.000 0.009 0.000 0.851 230 D CB 0.067 40.874 40.800 0.012 0.000 0.943 230 D HN 0.094 nan 8.370 nan 0.000 0.488 231 S N 0.254 115.981 115.700 0.046 0.000 2.660 231 S HA 0.002 4.473 4.470 0.002 0.000 0.227 231 S C 0.110 174.663 174.600 -0.079 0.000 0.948 231 S CA -0.079 58.148 58.200 0.046 0.000 0.948 231 S CB 0.289 63.596 63.200 0.179 0.000 0.779 231 S HN 0.118 nan 8.310 nan 0.000 0.487 232 D N -0.043 120.307 120.400 -0.084 0.000 3.017 232 D HA -0.190 4.451 4.640 0.002 0.000 0.220 232 D C -0.823 175.310 176.300 -0.279 0.000 1.141 232 D CA 0.659 54.561 54.000 -0.163 0.000 0.848 232 D CB -1.786 38.904 40.800 -0.184 0.000 1.102 232 D HN 0.495 nan 8.370 nan 0.000 0.427 233 Y N 0.539 120.780 120.300 -0.098 0.000 2.403 233 Y HA 0.386 4.936 4.550 0.001 0.000 0.323 233 Y C 1.245 177.067 175.900 -0.129 0.000 1.226 233 Y CA -0.691 57.316 58.100 -0.155 0.000 1.235 233 Y CB 0.783 39.050 38.460 -0.321 0.000 1.248 233 Y HN -0.117 nan 8.280 nan 0.000 0.489 234 D N 1.544 121.996 120.400 0.087 0.000 2.350 234 D HA 0.254 4.895 4.640 0.002 0.000 0.249 234 D C -1.003 175.250 176.300 -0.078 0.000 1.119 234 D CA 0.209 54.213 54.000 0.006 0.000 0.886 234 D CB 1.683 42.518 40.800 0.058 0.000 1.195 234 D HN 0.127 nan 8.370 nan 0.000 0.437 235 V N 4.181 124.028 119.914 -0.111 0.000 2.398 235 V HA 0.276 4.397 4.120 0.002 0.000 0.282 235 V C 0.141 176.155 176.094 -0.133 0.000 1.014 235 V CA -0.644 61.583 62.300 -0.122 0.000 0.838 235 V CB 0.956 32.732 31.823 -0.079 0.000 1.018 235 V HN 0.356 nan 8.190 nan 0.000 0.432 236 I N 4.170 124.618 120.570 -0.203 0.000 2.312 236 I HA 0.672 4.843 4.170 0.002 0.000 0.290 236 I C 0.662 176.745 176.117 -0.056 0.000 1.008 236 I CA -0.171 61.020 61.300 -0.180 0.000 1.226 236 I CB 1.557 39.358 38.000 -0.332 0.000 1.371 236 I HN 0.620 nan 8.210 nan 0.000 0.468 237 A N 8.136 130.938 122.820 -0.030 0.000 2.290 237 A HA 0.825 5.146 4.320 0.002 0.000 0.310 237 A C -0.447 177.133 177.584 -0.007 0.000 1.202 237 A CA -0.404 51.631 52.037 -0.004 0.000 0.837 237 A CB 0.391 19.376 19.000 -0.026 0.000 1.139 237 A HN 0.691 nan 8.150 nan 0.000 0.509 238 I N 2.290 122.868 120.570 0.014 0.000 2.465 238 I HA 0.621 4.791 4.170 0.002 0.000 0.291 238 I C 0.914 177.028 176.117 -0.005 0.000 1.014 238 I CA 0.149 61.461 61.300 0.020 0.000 1.093 238 I CB 1.733 39.775 38.000 0.070 0.000 1.267 238 I HN 1.118 nan 8.210 nan 0.000 0.431 239 G N 5.552 114.341 108.800 -0.018 0.000 2.498 239 G HA2 -0.292 3.668 3.960 0.002 0.000 0.245 239 G HA3 -0.292 3.668 3.960 0.002 0.000 0.245 239 G C 0.447 175.306 174.900 -0.069 0.000 1.204 239 G CA 0.342 45.419 45.100 -0.039 0.000 0.933 239 G HN 0.890 nan 8.290 nan 0.000 0.574 240 K N 0.544 120.886 120.400 -0.095 0.000 2.525 240 K HA 0.305 4.626 4.320 0.002 0.000 0.192 240 K C 2.150 178.645 176.600 -0.176 0.000 1.029 240 K CA 0.805 57.013 56.287 -0.133 0.000 1.029 240 K CB 0.056 32.466 32.500 -0.150 0.000 0.814 240 K HN 0.384 nan 8.250 nan 0.000 0.503 241 I N 2.149 122.614 120.570 -0.175 0.000 2.113 241 I HA -0.343 3.828 4.170 0.002 0.000 0.242 241 I C 2.539 178.636 176.117 -0.033 0.000 1.064 241 I CA 1.621 62.802 61.300 -0.199 0.000 1.320 241 I CB -1.434 36.379 38.000 -0.313 0.000 1.028 241 I HN 0.433 nan 8.210 nan 0.000 0.406 242 S N 0.344 116.027 115.700 -0.028 0.000 2.359 242 S HA -0.213 4.258 4.470 0.002 0.000 0.224 242 S C 1.717 176.317 174.600 0.000 0.000 1.035 242 S CA 1.833 60.043 58.200 0.016 0.000 1.018 242 S CB -0.222 62.967 63.200 -0.019 0.000 0.876 242 S HN 0.375 nan 8.310 nan 0.000 0.448 243 D N 1.222 121.582 120.400 -0.066 0.000 2.116 243 D HA -0.099 4.541 4.640 0.002 0.000 0.193 243 D C 1.863 178.095 176.300 -0.115 0.000 0.998 243 D CA 1.418 55.359 54.000 -0.097 0.000 0.836 243 D CB -0.525 40.198 40.800 -0.127 0.000 0.951 243 D HN 0.477 nan 8.370 nan 0.000 0.449 244 I N -0.413 120.033 120.570 -0.207 0.000 2.208 244 I HA -0.294 3.877 4.170 0.002 0.000 0.245 244 I C 1.505 177.511 176.117 -0.184 0.000 1.097 244 I CA 1.210 62.297 61.300 -0.356 0.000 1.363 244 I CB -0.223 37.353 38.000 -0.707 0.000 1.051 244 I HN 0.073 nan 8.210 nan 0.000 0.413 245 Y N -0.231 120.115 120.300 0.078 0.000 2.461 245 Y HA 0.048 4.599 4.550 0.002 0.000 0.277 245 Y C 0.648 176.562 175.900 0.024 0.000 1.182 245 Y CA -0.029 58.139 58.100 0.114 0.000 1.276 245 Y CB -0.264 38.231 38.460 0.057 0.000 1.087 245 Y HN 0.135 nan 8.280 nan 0.000 0.519 246 D N 0.478 120.943 120.400 0.109 0.000 2.751 246 D HA -0.211 4.430 4.640 0.002 0.000 0.233 246 D C 1.362 177.682 176.300 0.034 0.000 1.149 246 D CA 1.333 55.359 54.000 0.044 0.000 0.682 246 D CB -1.137 39.691 40.800 0.046 0.000 1.068 246 D HN 0.657 nan 8.370 nan 0.000 0.429 247 G N -0.850 107.979 108.800 0.048 0.000 2.184 247 G HA2 -0.343 3.618 3.960 0.002 0.000 0.264 247 G HA3 -0.343 3.618 3.960 0.002 0.000 0.264 247 G C 0.012 174.924 174.900 0.021 0.000 0.975 247 G CA 0.361 45.474 45.100 0.021 0.000 0.642 247 G HN 0.478 nan 8.290 nan 0.000 0.536 248 E N 0.544 120.771 120.200 0.044 0.000 2.265 248 E HA 0.413 4.764 4.350 0.002 0.000 0.272 248 E C 1.346 177.928 176.600 -0.029 0.000 1.067 248 E CA 0.952 57.357 56.400 0.009 0.000 0.900 248 E CB 0.423 30.127 29.700 0.006 0.000 1.017 248 E HN 1.394 nan 8.360 nan 0.000 0.431 249 G N 2.341 111.121 108.800 -0.034 0.000 2.162 249 G HA2 -0.282 3.678 3.960 0.002 0.000 0.260 249 G HA3 -0.282 3.678 3.960 0.002 0.000 0.260 249 G C 0.336 175.205 174.900 -0.051 0.000 0.976 249 G CA 0.278 45.349 45.100 -0.048 0.000 0.655 249 G HN 0.394 nan 8.290 nan 0.000 0.533 250 V N 1.383 121.274 119.914 -0.039 0.000 2.498 250 V HA 0.543 4.664 4.120 0.002 0.000 0.279 250 V C 1.593 177.664 176.094 -0.038 0.000 1.048 250 V CA 0.758 63.035 62.300 -0.038 0.000 0.967 250 V CB 1.343 33.151 31.823 -0.025 0.000 0.988 250 V HN 0.666 nan 8.190 nan 0.000 0.473 251 T N 0.447 114.972 114.554 -0.048 0.000 2.990 251 T HA 0.246 4.597 4.350 0.002 0.000 0.249 251 T C 0.345 175.016 174.700 -0.048 0.000 1.039 251 T CA 0.111 62.184 62.100 -0.046 0.000 1.036 251 T CB 0.384 69.223 68.868 -0.047 0.000 0.994 251 T HN 0.637 nan 8.240 nan 0.000 0.489 252 E N 0.294 120.458 120.200 -0.060 0.000 2.335 252 E HA 0.500 4.851 4.350 0.002 0.000 0.280 252 E C -1.864 174.705 176.600 -0.051 0.000 0.918 252 E CA -0.541 55.827 56.400 -0.054 0.000 0.765 252 E CB 2.191 31.853 29.700 -0.064 0.000 1.218 252 E HN 0.098 nan 8.360 nan 0.000 0.425 253 S N 3.966 119.643 115.700 -0.039 0.000 2.473 253 S HA 0.584 5.055 4.470 0.002 0.000 0.307 253 S C -1.432 173.151 174.600 -0.028 0.000 1.094 253 S CA -0.676 57.504 58.200 -0.034 0.000 1.070 253 S CB 0.673 63.853 63.200 -0.034 0.000 1.019 253 S HN 0.387 nan 8.310 nan 0.000 0.480 254 L N 5.402 126.612 121.223 -0.023 0.000 2.324 254 L HA 0.505 4.846 4.340 0.002 0.000 0.274 254 L C 0.581 177.443 176.870 -0.014 0.000 1.012 254 L CA -0.033 54.799 54.840 -0.013 0.000 0.859 254 L CB 0.985 43.043 42.059 -0.001 0.000 1.224 254 L HN 0.695 nan 8.230 nan 0.000 0.429 255 R N 1.122 121.610 120.500 -0.019 0.000 2.694 255 R HA 0.549 4.890 4.340 0.002 0.000 0.268 255 R C 0.193 176.483 176.300 -0.017 0.000 1.061 255 R CA 0.025 56.110 56.100 -0.024 0.000 1.133 255 R CB 0.840 31.123 30.300 -0.028 0.000 1.020 255 R HN 0.681 nan 8.270 nan 0.000 0.475 256 T N -2.233 112.308 114.554 -0.022 0.000 2.896 256 T HA 0.331 4.682 4.350 0.002 0.000 0.297 256 T C 0.247 174.930 174.700 -0.028 0.000 1.108 256 T CA -1.073 61.016 62.100 -0.018 0.000 1.004 256 T CB 1.984 70.845 68.868 -0.012 0.000 1.159 256 T HN 0.733 nan 8.240 nan 0.000 0.499 257 K N -0.142 120.243 120.400 -0.026 0.000 2.402 257 K HA 0.443 4.764 4.320 0.002 0.000 0.203 257 K C 0.308 176.882 176.600 -0.042 0.000 1.077 257 K CA -0.184 56.084 56.287 -0.032 0.000 1.051 257 K CB 0.457 32.944 32.500 -0.022 0.000 0.907 257 K HN 0.768 nan 8.250 nan 0.000 0.554 258 S N -1.033 114.640 115.700 -0.044 0.000 2.611 258 S HA 0.226 4.697 4.470 0.002 0.000 0.268 258 S C -0.284 174.278 174.600 -0.063 0.000 1.156 258 S CA -0.953 57.212 58.200 -0.058 0.000 0.817 258 S CB 0.814 63.993 63.200 -0.035 0.000 1.122 258 S HN 0.150 nan 8.310 nan 0.000 0.466 259 N N -0.137 118.504 118.700 -0.098 0.000 2.149 259 N HA -0.111 4.629 4.740 0.002 0.000 0.188 259 N C 1.364 176.869 175.510 -0.008 0.000 1.019 259 N CA 1.432 54.423 53.050 -0.099 0.000 0.857 259 N CB -0.286 38.076 38.487 -0.208 0.000 0.997 259 N HN 0.438 nan 8.380 nan 0.000 0.426 260 M N 0.609 120.210 119.600 0.001 0.000 2.175 260 M HA -0.107 4.373 4.480 0.002 0.000 0.264 260 M C 1.570 177.883 176.300 0.021 0.000 1.063 260 M CA 1.257 56.571 55.300 0.023 0.000 1.119 260 M CB -0.990 31.621 32.600 0.018 0.000 1.377 260 M HN 0.067 nan 8.290 nan 0.000 0.415 261 D N -0.021 120.384 120.400 0.009 0.000 2.144 261 D HA -0.082 4.559 4.640 0.002 0.000 0.200 261 D C 2.009 178.322 176.300 0.021 0.000 0.978 261 D CA 1.605 55.611 54.000 0.010 0.000 0.833 261 D CB -0.229 40.571 40.800 -0.001 0.000 0.961 261 D HN 0.346 nan 8.370 nan 0.000 0.470 262 G N 0.138 108.951 108.800 0.021 0.000 2.418 262 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 262 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 262 G C 1.529 176.474 174.900 0.075 0.000 1.158 262 G CA 0.831 45.956 45.100 0.042 0.000 0.771 262 G HN 0.187 nan 8.290 nan 0.000 0.545 263 M N 1.058 120.707 119.600 0.081 0.000 2.229 263 M HA -0.001 4.480 4.480 0.002 0.000 0.264 263 M C 1.916 178.251 176.300 0.058 0.000 1.063 263 M CA 0.842 56.196 55.300 0.089 0.000 1.114 263 M CB -0.915 31.739 32.600 0.089 0.000 1.387 263 M HN 0.109 nan 8.290 nan 0.000 0.420 264 D N 0.476 120.903 120.400 0.044 0.000 2.117 264 D HA -0.129 4.512 4.640 0.002 0.000 0.197 264 D C 2.021 178.350 176.300 0.048 0.000 0.987 264 D CA 1.184 55.205 54.000 0.035 0.000 0.829 264 D CB -0.075 40.741 40.800 0.026 0.000 0.961 264 D HN 0.172 nan 8.370 nan 0.000 0.460 265 K N 0.376 120.810 120.400 0.056 0.000 2.057 265 K HA -0.031 4.290 4.320 0.002 0.000 0.206 265 K C 1.898 178.559 176.600 0.102 0.000 1.050 265 K CA 0.092 56.419 56.287 0.066 0.000 0.935 265 K CB -0.595 31.937 32.500 0.054 0.000 0.715 265 K HN 0.021 nan 8.250 nan 0.000 0.439 266 L N 0.389 121.684 121.223 0.120 0.000 1.990 266 L HA -0.207 4.134 4.340 0.002 0.000 0.213 266 L C 1.842 178.787 176.870 0.126 0.000 1.072 266 L CA 1.635 56.574 54.840 0.164 0.000 0.755 266 L CB -0.596 41.559 42.059 0.161 0.000 0.889 266 L HN -0.023 nan 8.230 nan 0.000 0.432 267 V N 0.005 119.960 119.914 0.069 0.000 2.324 267 V HA -0.349 3.772 4.120 0.002 0.000 0.250 267 V C 2.310 178.451 176.094 0.078 0.000 1.060 267 V CA 2.043 64.369 62.300 0.042 0.000 1.042 267 V CB -0.924 30.911 31.823 0.020 0.000 0.650 267 V HN 0.496 nan 8.190 nan 0.000 0.450 268 D N 0.371 120.824 120.400 0.088 0.000 2.123 268 D HA -0.165 4.476 4.640 0.002 0.000 0.196 268 D C 2.391 178.784 176.300 0.155 0.000 0.992 268 D CA 2.156 56.215 54.000 0.098 0.000 0.833 268 D CB -0.492 40.353 40.800 0.074 0.000 0.954 268 D HN 0.667 nan 8.370 nan 0.000 0.455 269 T N -1.030 113.650 114.554 0.210 0.000 2.857 269 T HA -0.049 4.302 4.350 0.002 0.000 0.266 269 T C 2.352 177.406 174.700 0.590 0.000 1.048 269 T CA 0.419 62.724 62.100 0.342 0.000 1.139 269 T CB -0.608 68.447 68.868 0.312 0.000 0.874 269 T HN 0.093 nan 8.240 nan 0.000 0.455 270 L N 1.457 122.929 121.223 0.414 0.000 2.079 270 L HA -0.095 4.246 4.340 0.002 0.000 0.210 270 L C 2.624 179.625 176.870 0.218 0.000 1.081 270 L CA 1.303 56.285 54.840 0.238 0.000 0.752 270 L CB -0.681 41.338 42.059 -0.066 0.000 0.896 270 L HN 0.284 nan 8.230 nan 0.000 0.433 271 N N -0.602 118.207 118.700 0.181 0.000 2.457 271 N HA 0.018 4.758 4.740 0.002 0.000 0.180 271 N C 0.579 176.191 175.510 0.171 0.000 1.050 271 N CA 0.628 53.762 53.050 0.140 0.000 0.906 271 N CB -0.022 38.524 38.487 0.099 0.000 0.968 271 N HN 0.327 nan 8.380 nan 0.000 0.445 272 M N 0.527 120.281 119.600 0.257 0.000 2.233 272 M HA 0.057 4.538 4.480 0.002 0.000 0.350 272 M C -0.103 176.384 176.300 0.312 0.000 1.176 272 M CA -0.334 55.138 55.300 0.285 0.000 1.150 272 M CB 0.713 33.516 32.600 0.339 0.000 1.530 272 M HN -0.188 nan 8.290 nan 0.000 0.459 273 D N 3.580 124.110 120.400 0.217 0.000 2.347 273 D HA 0.436 5.077 4.640 0.002 0.000 0.235 273 D C -1.464 174.973 176.300 0.230 0.000 1.149 273 D CA 0.040 54.129 54.000 0.147 0.000 0.850 273 D CB 0.158 41.012 40.800 0.089 0.000 1.061 273 D HN 0.363 nan 8.370 nan 0.000 0.487 274 F N 0.395 120.389 119.950 0.072 0.000 2.685 274 F HA 0.660 5.188 4.527 0.002 0.000 0.315 274 F C -1.172 174.667 175.800 0.064 0.000 1.126 274 F CA -1.043 56.985 58.000 0.047 0.000 0.950 274 F CB 1.715 40.728 39.000 0.022 0.000 1.360 274 F HN 0.057 nan 8.300 nan 0.000 0.469 275 T N 0.886 115.575 114.554 0.225 0.000 2.928 275 T HA 0.720 5.071 4.350 0.002 0.000 0.296 275 T C -0.322 174.542 174.700 0.273 0.000 1.000 275 T CA 0.411 62.623 62.100 0.188 0.000 0.989 275 T CB 0.667 69.678 68.868 0.239 0.000 1.005 275 T HN 2.046 nan 8.240 nan 0.000 0.442 276 G N 3.222 112.027 108.800 0.008 0.000 2.240 276 G HA2 0.250 4.211 3.960 0.002 0.000 0.199 276 G HA3 0.250 4.211 3.960 0.002 0.000 0.199 276 G C -1.976 172.856 174.900 -0.113 0.000 1.342 276 G CA -0.302 44.473 45.100 -0.541 0.000 1.145 276 G HN 1.018 nan 8.290 nan 0.000 0.477 277 L N 0.983 122.136 121.223 -0.117 0.000 2.341 277 L HA 0.849 5.190 4.340 0.002 0.000 0.278 277 L C 0.150 176.932 176.870 -0.148 0.000 1.005 277 L CA -0.279 54.520 54.840 -0.069 0.000 0.818 277 L CB 2.075 44.068 42.059 -0.111 0.000 1.259 277 L HN 0.928 nan 8.230 nan 0.000 0.418 278 S N 5.520 121.112 115.700 -0.180 0.000 2.437 278 S HA 0.558 5.029 4.470 0.002 0.000 0.305 278 S C -1.096 173.582 174.600 0.130 0.000 1.109 278 S CA -0.464 57.658 58.200 -0.131 0.000 1.099 278 S CB 0.203 63.319 63.200 -0.139 0.000 1.004 278 S HN 0.557 nan 8.310 nan 0.000 0.475 279 F N 6.268 126.225 119.950 0.012 0.000 2.500 279 F HA 0.534 5.062 4.527 0.002 0.000 0.349 279 F C -1.109 174.758 175.800 0.111 0.000 1.127 279 F CA -1.276 56.771 58.000 0.077 0.000 0.998 279 F CB 1.040 40.073 39.000 0.054 0.000 1.237 279 F HN 0.519 nan 8.300 nan 0.000 0.439 280 L N 6.255 127.786 121.223 0.514 0.000 2.322 280 L HA 0.481 4.822 4.340 0.002 0.000 0.281 280 L C -1.348 175.675 176.870 0.255 0.000 1.014 280 L CA -0.252 54.757 54.840 0.282 0.000 0.815 280 L CB 1.746 43.957 42.059 0.253 0.000 1.247 280 L HN 0.638 nan 8.230 nan 0.000 0.421 281 N N 4.050 122.820 118.700 0.117 0.000 2.417 281 N HA 0.466 5.206 4.740 0.002 0.000 0.274 281 N C -1.448 174.099 175.510 0.062 0.000 0.987 281 N CA -0.488 52.628 53.050 0.111 0.000 0.912 281 N CB 0.927 39.449 38.487 0.059 0.000 1.177 281 N HN 0.720 nan 8.380 nan 0.000 0.490 282 L N 4.506 125.774 121.223 0.075 0.000 2.302 282 L HA 0.262 4.603 4.340 0.002 0.000 0.285 282 L C 1.034 177.872 176.870 -0.054 0.000 1.090 282 L CA -0.361 54.472 54.840 -0.011 0.000 0.866 282 L CB 1.182 43.254 42.059 0.021 0.000 1.244 282 L HN 0.524 nan 8.230 nan 0.000 0.435 283 V N 2.272 122.120 119.914 -0.110 0.000 3.052 283 V HA -0.119 4.002 4.120 0.002 0.000 0.254 283 V C 1.595 177.585 176.094 -0.173 0.000 1.100 283 V CA 1.328 63.574 62.300 -0.091 0.000 1.112 283 V CB 0.102 31.878 31.823 -0.077 0.000 0.738 283 V HN 0.761 nan 8.190 nan 0.000 0.469 284 D N 0.493 120.698 120.400 -0.324 0.000 2.158 284 D HA -0.193 4.448 4.640 0.002 0.000 0.197 284 D C 1.919 178.009 176.300 -0.349 0.000 0.995 284 D CA 1.554 55.331 54.000 -0.372 0.000 0.846 284 D CB -0.346 40.239 40.800 -0.358 0.000 0.941 284 D HN 0.522 nan 8.370 nan 0.000 0.456 285 F N 0.972 120.833 119.950 -0.148 0.000 2.120 285 F HA -0.165 4.363 4.527 0.001 0.000 0.300 285 F C 2.295 177.805 175.800 -0.484 0.000 1.095 285 F CA 1.229 58.979 58.000 -0.416 0.000 1.249 285 F CB -0.879 37.936 39.000 -0.309 0.000 0.995 285 F HN -0.028 nan 8.300 nan 0.000 0.480 286 D N -0.493 119.882 120.400 -0.042 0.000 2.110 286 D HA -0.022 4.619 4.640 0.002 0.000 0.202 286 D C 2.212 178.534 176.300 0.037 0.000 0.975 286 D CA 1.231 55.230 54.000 -0.003 0.000 0.839 286 D CB -0.258 40.595 40.800 0.088 0.000 0.996 286 D HN 0.080 nan 8.370 nan 0.000 0.464 287 A N -0.191 122.619 122.820 -0.016 0.000 1.930 287 A HA 0.008 4.329 4.320 0.002 0.000 0.217 287 A C 2.210 179.698 177.584 -0.159 0.000 1.175 287 A CA 0.962 52.988 52.037 -0.018 0.000 0.627 287 A CB -0.496 18.455 19.000 -0.081 0.000 0.815 287 A HN 0.362 nan 8.150 nan 0.000 0.443 288 L N -3.196 117.765 121.223 -0.437 0.000 2.425 288 L HA 0.198 4.539 4.340 0.002 0.000 0.215 288 L C 1.901 178.293 176.870 -0.796 0.000 1.065 288 L CA 0.480 54.857 54.840 -0.772 0.000 0.842 288 L CB -0.012 41.246 42.059 -1.334 0.000 1.033 288 L HN 0.442 nan 8.230 nan 0.000 0.474 289 F N -1.364 118.527 119.950 -0.098 0.000 2.577 289 F HA 0.279 4.807 4.527 0.002 0.000 0.276 289 F C 2.393 178.222 175.800 0.047 0.000 1.032 289 F CA 0.360 58.321 58.000 -0.065 0.000 1.297 289 F CB -0.744 38.148 39.000 -0.180 0.000 1.061 289 F HN -0.127 nan 8.300 nan 0.000 0.680 290 G N 0.470 109.348 108.800 0.130 0.000 2.453 290 G HA2 -0.205 3.756 3.960 0.002 0.000 0.215 290 G HA3 -0.205 3.756 3.960 0.002 0.000 0.215 290 G C 1.417 176.382 174.900 0.107 0.000 1.201 290 G CA 1.038 46.261 45.100 0.206 0.000 0.784 290 G HN 0.305 nan 8.290 nan 0.000 0.545 291 H N 0.572 119.727 119.070 0.142 0.000 2.423 291 H HA 0.063 4.620 4.556 0.002 0.000 0.297 291 H C 2.561 177.937 175.328 0.080 0.000 1.075 291 H CA 0.963 57.075 56.048 0.108 0.000 1.342 291 H CB 0.107 29.911 29.762 0.069 0.000 1.395 291 H HN 0.311 nan 8.280 nan 0.000 0.530 292 R N 0.563 121.168 120.500 0.175 0.000 2.313 292 R HA 0.036 4.377 4.340 0.002 0.000 0.199 292 R C 0.097 176.475 176.300 0.131 0.000 0.958 292 R CA -0.170 56.003 56.100 0.122 0.000 1.047 292 R CB 0.445 30.791 30.300 0.075 0.000 0.955 292 R HN 0.012 nan 8.270 nan 0.000 0.481 293 R N 1.625 122.219 120.500 0.158 0.000 3.267 293 R HA -0.152 4.189 4.340 0.002 0.000 0.254 293 R C -0.912 175.460 176.300 0.120 0.000 0.993 293 R CA 0.615 56.798 56.100 0.139 0.000 0.670 293 R CB -2.189 28.172 30.300 0.102 0.000 1.125 293 R HN 0.284 nan 8.270 nan 0.000 0.434 294 D N 0.364 120.874 120.400 0.184 0.000 2.460 294 D HA 0.267 4.908 4.640 0.002 0.000 0.268 294 D C -1.141 175.235 176.300 0.126 0.000 1.153 294 D CA -2.255 51.842 54.000 0.161 0.000 0.929 294 D CB 1.009 41.979 40.800 0.284 0.000 1.015 294 D HN 0.039 nan 8.370 nan 0.000 0.502 295 P HA -0.205 nan 4.420 nan 0.000 0.216 295 P C 1.369 178.597 177.300 -0.121 0.000 1.150 295 P CA 0.951 63.964 63.100 -0.145 0.000 0.837 295 P CB 0.602 32.040 31.700 -0.436 0.000 0.786 296 Q N 0.710 120.404 119.800 -0.177 0.000 2.030 296 Q HA -0.102 4.239 4.340 0.002 0.000 0.204 296 Q C 2.437 178.405 176.000 -0.053 0.000 0.986 296 Q CA 2.540 58.366 55.803 0.039 0.000 0.843 296 Q CB -1.622 27.197 28.738 0.134 0.000 0.904 296 Q HN 0.214 nan 8.270 nan 0.000 0.420 297 G N -0.978 107.745 108.800 -0.129 0.000 2.422 297 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 297 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 297 G C 1.236 175.424 174.900 -1.186 0.000 1.146 297 G CA 0.874 45.652 45.100 -0.536 0.000 0.769 297 G HN 0.426 nan 8.290 nan 0.000 0.547 298 Y N 2.014 121.862 120.300 -0.754 0.000 2.145 298 Y HA -0.069 4.481 4.550 0.001 0.000 0.286 298 Y C 2.842 178.626 175.900 -0.193 0.000 1.145 298 Y CA 1.117 58.998 58.100 -0.365 0.000 1.148 298 Y CB -0.758 37.704 38.460 0.004 0.000 0.981 298 Y HN 0.138 nan 8.280 nan 0.000 0.507 299 G N -0.561 108.284 108.800 0.075 0.000 2.446 299 G HA2 -0.268 3.693 3.960 0.002 0.000 0.217 299 G HA3 -0.268 3.693 3.960 0.002 0.000 0.217 299 G C 1.567 176.488 174.900 0.035 0.000 1.168 299 G CA 1.031 46.163 45.100 0.055 0.000 0.771 299 G HN 0.481 nan 8.290 nan 0.000 0.551 300 E N 0.553 120.728 120.200 -0.041 0.000 2.058 300 E HA -0.095 4.256 4.350 0.002 0.000 0.194 300 E C 2.938 179.537 176.600 -0.002 0.000 0.997 300 E CA 0.866 57.245 56.400 -0.036 0.000 0.801 300 E CB -0.234 29.422 29.700 -0.073 0.000 0.746 300 E HN 0.411 nan 8.360 nan 0.000 0.450 301 A N 1.092 123.870 122.820 -0.070 0.000 1.940 301 A HA -0.175 4.146 4.320 0.002 0.000 0.219 301 A C 2.193 180.019 177.584 0.405 0.000 1.176 301 A CA 1.125 53.224 52.037 0.103 0.000 0.631 301 A CB -0.626 18.395 19.000 0.036 0.000 0.814 301 A HN 0.137 nan 8.150 nan 0.000 0.446 302 L N -0.940 120.541 121.223 0.429 0.000 2.046 302 L HA -0.253 4.088 4.340 0.002 0.000 0.208 302 L C 2.908 179.958 176.870 0.300 0.000 1.077 302 L CA 1.610 56.685 54.840 0.392 0.000 0.747 302 L CB -0.545 41.611 42.059 0.162 0.000 0.896 302 L HN 0.489 nan 8.230 nan 0.000 0.432 303 Q N -0.280 119.622 119.800 0.170 0.000 2.119 303 Q HA -0.222 4.119 4.340 0.002 0.000 0.201 303 Q C 2.073 178.124 176.000 0.086 0.000 0.972 303 Q CA 1.423 57.284 55.803 0.095 0.000 0.847 303 Q CB -0.067 28.701 28.738 0.050 0.000 0.903 303 Q HN 0.540 nan 8.270 nan 0.000 0.433 304 E N -0.027 120.243 120.200 0.117 0.000 2.106 304 E HA -0.210 4.140 4.350 0.002 0.000 0.192 304 E C 1.693 178.364 176.600 0.118 0.000 0.984 304 E CA 1.075 57.531 56.400 0.092 0.000 0.806 304 E CB -0.153 29.600 29.700 0.089 0.000 0.750 304 E HN 0.376 nan 8.360 nan 0.000 0.458 305 Y N 2.012 122.377 120.300 0.109 0.000 2.145 305 Y HA -0.253 4.298 4.550 0.002 0.000 0.286 305 Y C 1.965 177.900 175.900 0.058 0.000 1.145 305 Y CA 1.859 60.035 58.100 0.127 0.000 1.148 305 Y CB -0.280 38.368 38.460 0.312 0.000 0.981 305 Y HN -0.025 nan 8.280 nan 0.000 0.507 306 D N 0.237 120.478 120.400 -0.265 0.000 2.144 306 D HA -0.199 4.441 4.640 0.002 0.000 0.199 306 D C 2.083 178.196 176.300 -0.311 0.000 0.984 306 D CA 1.318 55.079 54.000 -0.398 0.000 0.834 306 D CB -0.077 40.651 40.800 -0.120 0.000 0.955 306 D HN 0.529 nan 8.370 nan 0.000 0.465 307 A N 0.831 123.545 122.820 -0.178 0.000 2.070 307 A HA -0.120 4.201 4.320 0.002 0.000 0.220 307 A C 2.104 179.581 177.584 -0.178 0.000 1.159 307 A CA 0.731 52.684 52.037 -0.140 0.000 0.656 307 A CB -0.229 18.729 19.000 -0.071 0.000 0.800 307 A HN 0.115 nan 8.150 nan 0.000 0.453 308 R N -0.524 119.845 120.500 -0.218 0.000 2.240 308 R HA 0.164 4.505 4.340 0.002 0.000 0.203 308 R C 1.744 177.858 176.300 -0.311 0.000 1.011 308 R CA 0.393 56.371 56.100 -0.203 0.000 1.007 308 R CB -0.716 29.507 30.300 -0.127 0.000 0.911 308 R HN 0.564 nan 8.270 nan 0.000 0.468 309 L N 0.814 121.751 121.223 -0.476 0.000 2.093 309 L HA -0.092 4.249 4.340 0.002 0.000 0.208 309 L C -0.666 175.602 176.870 -1.003 0.000 1.085 309 L CA 1.283 55.678 54.840 -0.741 0.000 0.755 309 L CB -1.291 40.262 42.059 -0.843 0.000 0.904 309 L HN 0.060 nan 8.230 nan 0.000 0.435 310 P HA -0.197 nan 4.420 nan 0.000 0.218 310 P C 1.352 178.505 177.300 -0.244 0.000 1.149 310 P CA 1.202 64.035 63.100 -0.445 0.000 0.817 310 P CB 0.099 31.693 31.700 -0.177 0.000 0.785 311 E N -0.278 119.793 120.200 -0.215 0.000 2.077 311 E HA -0.142 4.209 4.350 0.002 0.000 0.193 311 E C 1.754 178.291 176.600 -0.106 0.000 0.989 311 E CA 1.028 57.358 56.400 -0.117 0.000 0.800 311 E CB -0.350 29.294 29.700 -0.094 0.000 0.746 311 E HN -0.060 nan 8.360 nan 0.000 0.452 312 V N 0.842 120.642 119.914 -0.189 0.000 2.287 312 V HA -0.262 3.859 4.120 0.002 0.000 0.248 312 V C 2.114 178.251 176.094 0.071 0.000 1.053 312 V CA 1.711 63.942 62.300 -0.116 0.000 1.027 312 V CB -0.672 31.062 31.823 -0.148 0.000 0.646 312 V HN 0.297 nan 8.190 nan 0.000 0.447 313 F N 1.043 121.002 119.950 0.015 0.000 2.126 313 F HA -0.130 4.398 4.527 0.002 0.000 0.299 313 F C 2.533 178.364 175.800 0.052 0.000 1.096 313 F CA 0.931 58.983 58.000 0.087 0.000 1.255 313 F CB -1.733 37.310 39.000 0.071 0.000 0.997 313 F HN 0.146 nan 8.300 nan 0.000 0.479 314 A N -0.137 122.801 122.820 0.198 0.000 1.978 314 A HA -0.211 4.110 4.320 0.002 0.000 0.220 314 A C 2.191 179.814 177.584 0.064 0.000 1.170 314 A CA 1.745 53.844 52.037 0.105 0.000 0.636 314 A CB -0.638 18.394 19.000 0.054 0.000 0.810 314 A HN 0.406 nan 8.150 nan 0.000 0.448 315 K N -0.952 119.471 120.400 0.038 0.000 2.356 315 K HA 0.271 4.591 4.320 0.002 0.000 0.195 315 K C -0.151 176.436 176.600 -0.022 0.000 1.037 315 K CA -0.228 56.057 56.287 -0.003 0.000 1.014 315 K CB -0.007 32.470 32.500 -0.038 0.000 0.815 315 K HN 0.388 nan 8.250 nan 0.000 0.507 316 L N 2.586 123.802 121.223 -0.011 0.000 2.490 316 L HA 0.001 4.342 4.340 0.002 0.000 0.274 316 L C 0.324 177.192 176.870 -0.003 0.000 1.201 316 L CA 0.393 55.213 54.840 -0.033 0.000 0.869 316 L CB 0.256 42.302 42.059 -0.021 0.000 1.123 316 L HN 0.028 nan 8.230 nan 0.000 0.484 317 K N 2.161 122.567 120.400 0.010 0.000 2.168 317 K HA 0.225 4.546 4.320 0.002 0.000 0.239 317 K C 0.652 177.262 176.600 0.016 0.000 0.999 317 K CA -0.989 55.310 56.287 0.020 0.000 0.900 317 K CB 1.110 33.631 32.500 0.034 0.000 1.111 317 K HN 0.396 nan 8.250 nan 0.000 0.452 318 E N 1.475 121.688 120.200 0.021 0.000 2.130 318 E HA -0.201 4.150 4.350 0.002 0.000 0.196 318 E C 0.845 177.490 176.600 0.076 0.000 0.998 318 E CA 1.602 58.017 56.400 0.027 0.000 0.806 318 E CB -0.164 29.547 29.700 0.018 0.000 0.738 318 E HN 0.623 nan 8.360 nan 0.000 0.459 319 D N 0.509 120.962 120.400 0.088 0.000 2.358 319 D HA 0.021 4.662 4.640 0.002 0.000 0.224 319 D C -0.314 176.139 176.300 0.255 0.000 1.123 319 D CA -0.160 53.935 54.000 0.158 0.000 0.833 319 D CB -0.127 40.708 40.800 0.058 0.000 0.946 319 D HN -0.157 nan 8.370 nan 0.000 0.505 320 D N 0.604 121.105 120.400 0.168 0.000 2.193 320 D HA 0.406 5.047 4.640 0.002 0.000 0.249 320 D C -0.518 175.716 176.300 -0.110 0.000 1.034 320 D CA -0.557 53.522 54.000 0.131 0.000 0.902 320 D CB 2.132 43.044 40.800 0.186 0.000 1.182 320 D HN 0.062 nan 8.370 nan 0.000 0.436 321 L N 2.281 123.364 121.223 -0.234 0.000 2.381 321 L HA 0.422 4.763 4.340 0.002 0.000 0.274 321 L C -1.678 175.166 176.870 -0.044 0.000 0.988 321 L CA -0.853 53.710 54.840 -0.461 0.000 0.824 321 L CB 1.609 43.046 42.059 -1.036 0.000 1.263 321 L HN 0.206 nan 8.230 nan 0.000 0.410 322 L N 5.977 127.210 121.223 0.017 0.000 2.275 322 L HA 0.614 4.955 4.340 0.002 0.000 0.288 322 L C -1.406 175.555 176.870 0.153 0.000 1.046 322 L CA 0.023 54.970 54.840 0.179 0.000 0.805 322 L CB 1.033 43.242 42.059 0.249 0.000 1.193 322 L HN 0.610 nan 8.230 nan 0.000 0.426 323 L N 6.765 128.084 121.223 0.159 0.000 2.356 323 L HA 0.570 4.911 4.340 0.002 0.000 0.277 323 L C -0.765 176.186 176.870 0.135 0.000 0.996 323 L CA -0.432 54.486 54.840 0.129 0.000 0.822 323 L CB 1.769 43.884 42.059 0.093 0.000 1.256 323 L HN 0.554 nan 8.230 nan 0.000 0.413 324 I N 2.256 122.899 120.570 0.120 0.000 2.436 324 I HA 0.607 4.778 4.170 0.002 0.000 0.289 324 I C -0.062 176.074 176.117 0.031 0.000 1.010 324 I CA -0.101 61.264 61.300 0.110 0.000 1.098 324 I CB 2.264 40.362 38.000 0.163 0.000 1.266 324 I HN 0.588 nan 8.210 nan 0.000 0.434 325 T N 3.544 118.089 114.554 -0.015 0.000 2.637 325 T HA 0.870 5.221 4.350 0.002 0.000 0.303 325 T C -1.781 172.831 174.700 -0.147 0.000 1.288 325 T CA -0.205 61.833 62.100 -0.104 0.000 1.040 325 T CB 1.800 70.577 68.868 -0.151 0.000 1.644 325 T HN 0.744 nan 8.240 nan 0.000 0.480 326 A N 0.155 122.827 122.820 -0.246 0.000 2.583 326 A HA 0.701 5.022 4.320 0.002 0.000 0.289 326 A C -0.397 176.958 177.584 -0.383 0.000 1.151 326 A CA 0.177 52.050 52.037 -0.273 0.000 0.695 326 A CB 1.183 20.026 19.000 -0.262 0.000 1.290 326 A HN 0.837 nan 8.150 nan 0.000 0.419 327 D N -1.384 118.804 120.400 -0.353 0.000 2.417 327 D HA 0.249 4.890 4.640 0.002 0.000 0.207 327 D C 0.303 176.667 176.300 0.106 0.000 1.075 327 D CA 1.296 55.186 54.000 -0.184 0.000 0.851 327 D CB -0.015 40.697 40.800 -0.148 0.000 0.976 327 D HN 0.850 nan 8.370 nan 0.000 0.505 328 H N -3.180 115.889 119.070 -0.001 0.000 2.831 328 H HA 0.539 5.096 4.556 0.002 0.000 0.263 328 H C -0.456 174.813 175.328 -0.098 0.000 1.457 328 H CA -0.970 55.071 56.048 -0.012 0.000 1.130 328 H CB 0.632 30.349 29.762 -0.076 0.000 1.789 328 H HN 0.026 nan 8.280 nan 0.000 0.511 329 G N -0.888 107.954 108.800 0.070 0.000 2.491 329 G HA2 0.444 4.405 3.960 0.002 0.000 0.327 329 G HA3 0.444 4.405 3.960 0.002 0.000 0.327 329 G C -0.865 174.097 174.900 0.103 0.000 1.189 329 G CA -0.654 44.447 45.100 0.003 0.000 0.956 329 G HN 0.759 nan 8.290 nan 0.000 0.491 330 N N 0.134 118.864 118.700 0.049 0.000 2.884 330 N HA 0.056 4.797 4.740 0.002 0.000 0.211 330 N C -1.531 174.045 175.510 0.109 0.000 1.442 330 N CA -0.575 52.520 53.050 0.075 0.000 0.757 330 N CB 1.008 39.515 38.487 0.033 0.000 1.461 330 N HN 0.423 nan 8.380 nan 0.000 0.557 331 D N 2.182 122.611 120.400 0.050 0.000 2.363 331 D HA 0.112 4.753 4.640 0.002 0.000 0.263 331 D C -1.370 175.018 176.300 0.146 0.000 1.258 331 D CA -1.529 52.512 54.000 0.068 0.000 0.907 331 D CB 1.274 42.123 40.800 0.081 0.000 1.107 331 D HN 0.321 nan 8.370 nan 0.000 0.495 332 P HA -0.032 nan 4.420 nan 0.000 0.242 332 P C 1.142 178.500 177.300 0.098 0.000 1.197 332 P CA 0.557 63.754 63.100 0.162 0.000 0.765 332 P CB -0.243 31.587 31.700 0.217 0.000 0.936 333 I N -5.473 115.152 120.570 0.092 0.000 4.082 333 I HA 0.344 4.514 4.170 0.002 0.000 0.337 333 I C 0.657 176.814 176.117 0.067 0.000 1.352 333 I CA -0.609 60.711 61.300 0.034 0.000 1.097 333 I CB -0.659 37.300 38.000 -0.068 0.000 1.048 333 I HN -0.270 nan 8.210 nan 0.000 0.393 334 H N 3.305 122.401 119.070 0.043 0.000 2.707 334 H HA 0.402 4.959 4.556 0.002 0.000 0.359 334 H C -2.277 173.077 175.328 0.043 0.000 1.113 334 H CA -1.125 54.953 56.048 0.050 0.000 1.422 334 H CB 0.664 30.471 29.762 0.075 0.000 1.443 334 H HN 0.037 nan 8.280 nan 0.000 0.591 335 P HA 0.127 nan 4.420 nan 0.000 0.269 335 P C 0.107 177.387 177.300 -0.034 0.000 1.217 335 P CA 1.016 63.998 63.100 -0.197 0.000 0.783 335 P CB 0.379 31.919 31.700 -0.266 0.000 0.898 336 G N 0.903 109.709 108.800 0.010 0.000 2.692 336 G HA2 -0.198 3.763 3.960 0.002 0.000 0.248 336 G HA3 -0.198 3.763 3.960 0.002 0.000 0.248 336 G C 0.626 175.589 174.900 0.105 0.000 1.340 336 G CA 0.325 45.459 45.100 0.056 0.000 0.896 336 G HN 0.709 nan 8.290 nan 0.000 0.570 337 T N -2.754 111.870 114.554 0.117 0.000 3.040 337 T HA 0.375 4.726 4.350 0.002 0.000 0.266 337 T C 0.475 175.333 174.700 0.265 0.000 1.005 337 T CA 1.035 63.239 62.100 0.175 0.000 0.906 337 T CB 0.500 69.440 68.868 0.120 0.000 1.082 337 T HN 0.667 nan 8.240 nan 0.000 0.531 338 D N 1.387 121.894 120.400 0.178 0.000 2.383 338 D HA 0.203 4.844 4.640 0.002 0.000 0.248 338 D C 0.065 176.459 176.300 0.157 0.000 1.170 338 D CA -0.461 53.616 54.000 0.128 0.000 0.977 338 D CB 0.683 41.515 40.800 0.053 0.000 1.120 338 D HN 0.440 nan 8.370 nan 0.000 0.481 339 H N -0.870 118.205 119.070 0.008 0.000 2.757 339 H HA 0.260 4.818 4.556 0.002 0.000 0.370 339 H C 0.193 175.463 175.328 -0.097 0.000 1.172 339 H CA -0.220 55.775 56.048 -0.088 0.000 1.426 339 H CB 0.617 30.223 29.762 -0.260 0.000 1.438 339 H HN 0.269 nan 8.280 nan 0.000 0.612 340 T N -0.281 114.282 114.554 0.015 0.000 2.895 340 T HA 0.314 4.665 4.350 0.002 0.000 0.283 340 T C 0.072 174.670 174.700 -0.170 0.000 1.014 340 T CA -1.253 60.757 62.100 -0.149 0.000 1.037 340 T CB 1.835 70.546 68.868 -0.261 0.000 1.006 340 T HN 0.422 nan 8.240 nan 0.000 0.468 341 R N 1.693 122.009 120.500 -0.307 0.000 2.272 341 R HA 0.361 4.702 4.340 0.002 0.000 0.334 341 R C -0.446 175.691 176.300 -0.272 0.000 1.117 341 R CA 0.089 55.918 56.100 -0.452 0.000 0.966 341 R CB -0.448 29.305 30.300 -0.913 0.000 1.049 341 R HN 0.801 nan 8.270 nan 0.000 0.477 342 E N 3.046 123.139 120.200 -0.177 0.000 2.367 342 E HA 0.192 4.543 4.350 0.002 0.000 0.273 342 E C -0.960 175.609 176.600 -0.052 0.000 0.903 342 E CA -1.146 55.187 56.400 -0.113 0.000 0.764 342 E CB 1.284 30.953 29.700 -0.053 0.000 1.252 342 E HN 0.357 nan 8.360 nan 0.000 0.446 343 Y N 0.492 120.803 120.300 0.018 0.000 2.683 343 Y HA 0.077 4.628 4.550 0.002 0.000 0.340 343 Y C 0.649 176.554 175.900 0.007 0.000 1.245 343 Y CA -0.199 57.934 58.100 0.055 0.000 1.485 343 Y CB 0.346 38.816 38.460 0.018 0.000 1.328 343 Y HN 0.182 nan 8.280 nan 0.000 0.603 344 V N 1.762 121.775 119.914 0.167 0.000 2.732 344 V HA 0.676 4.797 4.120 0.002 0.000 0.310 344 V C -2.605 173.455 176.094 -0.057 0.000 1.053 344 V CA -2.937 59.335 62.300 -0.047 0.000 0.957 344 V CB 1.580 33.237 31.823 -0.276 0.000 1.018 344 V HN 0.555 nan 8.190 nan 0.000 0.452 345 P HA 0.408 nan 4.420 nan 0.000 0.274 345 P C -1.146 176.104 177.300 -0.083 0.000 1.237 345 P CA -0.293 62.765 63.100 -0.071 0.000 0.793 345 P CB 1.524 33.182 31.700 -0.070 0.000 0.977 346 L N 2.547 123.734 121.223 -0.061 0.000 2.439 346 L HA 0.479 4.820 4.340 0.002 0.000 0.270 346 L C -1.458 175.399 176.870 -0.022 0.000 0.972 346 L CA -0.489 54.308 54.840 -0.072 0.000 0.836 346 L CB 1.127 43.099 42.059 -0.145 0.000 1.255 346 L HN 0.203 nan 8.230 nan 0.000 0.404 347 L N 5.050 126.284 121.223 0.019 0.000 2.362 347 L HA 0.910 5.251 4.340 0.002 0.000 0.275 347 L C -0.399 176.533 176.870 0.104 0.000 0.998 347 L CA -0.744 54.145 54.840 0.080 0.000 0.820 347 L CB 2.001 44.119 42.059 0.099 0.000 1.270 347 L HN 0.765 nan 8.230 nan 0.000 0.415 348 A N 3.219 126.123 122.820 0.139 0.000 2.340 348 A HA 0.668 4.989 4.320 0.002 0.000 0.297 348 A C -1.772 175.971 177.584 0.264 0.000 1.195 348 A CA -0.357 51.782 52.037 0.169 0.000 0.769 348 A CB 0.809 19.891 19.000 0.136 0.000 1.163 348 A HN 0.585 nan 8.150 nan 0.000 0.472 349 Y N 2.049 122.382 120.300 0.054 0.000 2.421 349 Y HA 0.681 5.232 4.550 0.001 0.000 0.339 349 Y C -0.490 175.398 175.900 -0.020 0.000 0.996 349 Y CA -0.793 57.321 58.100 0.023 0.000 1.046 349 Y CB 2.052 40.485 38.460 -0.045 0.000 1.226 349 Y HN 0.664 nan 8.280 nan 0.000 0.445 350 S N 6.642 121.940 115.700 -0.671 0.000 2.536 350 S HA 0.516 4.987 4.470 0.002 0.000 0.287 350 S C -2.401 171.718 174.600 -0.802 0.000 1.101 350 S CA -1.920 55.855 58.200 -0.709 0.000 0.950 350 S CB 1.805 64.878 63.200 -0.212 0.000 1.056 350 S HN 0.519 nan 8.310 nan 0.000 0.481 351 P HA -0.051 nan 4.420 nan 0.000 0.228 351 P C 1.182 178.442 177.300 -0.065 0.000 1.151 351 P CA 0.886 63.846 63.100 -0.233 0.000 0.770 351 P CB -0.241 31.400 31.700 -0.098 0.000 0.786 352 S N -1.761 113.913 115.700 -0.043 0.000 2.555 352 S HA 0.009 4.480 4.470 0.002 0.000 0.230 352 S C 1.125 175.759 174.600 0.056 0.000 0.978 352 S CA 0.265 58.481 58.200 0.027 0.000 0.934 352 S CB -1.066 62.168 63.200 0.056 0.000 0.766 352 S HN 0.103 nan 8.310 nan 0.000 0.533 353 M N 2.345 121.987 119.600 0.071 0.000 3.254 353 M HA 0.249 4.729 4.480 0.002 0.000 0.257 353 M C 0.717 177.076 176.300 0.099 0.000 1.490 353 M CA -0.335 55.042 55.300 0.130 0.000 1.620 353 M CB 0.282 33.007 32.600 0.208 0.000 1.157 353 M HN -0.001 nan 8.290 nan 0.000 0.541 354 K N 1.047 121.488 120.400 0.069 0.000 2.211 354 K HA -0.083 4.238 4.320 0.002 0.000 0.203 354 K C 0.687 177.306 176.600 0.033 0.000 1.050 354 K CA 1.198 57.513 56.287 0.047 0.000 0.945 354 K CB 0.097 32.617 32.500 0.033 0.000 0.732 354 K HN 0.593 nan 8.250 nan 0.000 0.451 355 E N -0.175 120.043 120.200 0.030 0.000 2.501 355 E HA 0.201 4.552 4.350 0.002 0.000 0.200 355 E C 0.340 176.928 176.600 -0.020 0.000 1.016 355 E CA 0.052 56.455 56.400 0.005 0.000 0.921 355 E CB 0.619 30.322 29.700 0.005 0.000 1.034 355 E HN 0.328 nan 8.360 nan 0.000 0.468 356 G N 0.074 108.870 108.800 -0.008 0.000 2.693 356 G HA2 -0.137 3.824 3.960 0.002 0.000 0.226 356 G HA3 -0.137 3.824 3.960 0.002 0.000 0.226 356 G C 0.252 175.040 174.900 -0.187 0.000 1.354 356 G CA -0.764 44.303 45.100 -0.054 0.000 0.873 356 G HN 0.413 nan 8.290 nan 0.000 0.562 357 G N -1.310 107.281 108.800 -0.348 0.000 2.932 357 G HA2 0.895 4.856 3.960 0.002 0.000 0.283 357 G HA3 0.895 4.856 3.960 0.002 0.000 0.283 357 G C -0.207 174.278 174.900 -0.690 0.000 1.336 357 G CA 0.583 45.072 45.100 -1.019 0.000 1.056 357 G HN 1.448 nan 8.290 nan 0.000 0.522 358 Q N -1.561 117.693 119.800 -0.911 0.000 2.857 358 Q HA 0.506 4.847 4.340 0.002 0.000 0.319 358 Q C -0.991 174.593 176.000 -0.693 0.000 0.963 358 Q CA -0.894 54.666 55.803 -0.404 0.000 0.770 358 Q CB 1.575 30.193 28.738 -0.200 0.000 1.492 358 Q HN 0.468 nan 8.270 nan 0.000 0.493 359 E N 0.667 120.413 120.200 -0.758 0.000 2.344 359 E HA 0.157 4.508 4.350 0.002 0.000 0.270 359 E C -0.935 175.445 176.600 -0.367 0.000 1.021 359 E CA -0.414 55.436 56.400 -0.916 0.000 0.887 359 E CB 0.583 30.016 29.700 -0.445 0.000 0.997 359 E HN 0.290 nan 8.360 nan 0.000 0.429 360 L N 6.207 127.235 121.223 -0.325 0.000 2.399 360 L HA 0.368 4.709 4.340 0.002 0.000 0.266 360 L C -2.083 174.709 176.870 -0.130 0.000 1.114 360 L CA -2.344 52.395 54.840 -0.168 0.000 0.804 360 L CB 0.365 42.291 42.059 -0.222 0.000 1.146 360 L HN 0.544 nan 8.230 nan 0.000 0.451 361 P HA 0.005 nan 4.420 nan 0.000 0.266 361 P C -0.303 176.976 177.300 -0.035 0.000 1.195 361 P CA -0.527 62.551 63.100 -0.035 0.000 0.768 361 P CB 0.286 31.986 31.700 0.001 0.000 0.838 362 L N 3.911 125.123 121.223 -0.019 0.000 2.628 362 L HA -0.086 4.255 4.340 0.002 0.000 0.292 362 L C 0.270 177.172 176.870 0.052 0.000 1.250 362 L CA 0.941 55.785 54.840 0.005 0.000 0.892 362 L CB -0.257 41.814 42.059 0.021 0.000 1.138 362 L HN 0.396 nan 8.230 nan 0.000 0.502 363 R N 5.126 125.674 120.500 0.080 0.000 2.234 363 R HA 0.168 4.509 4.340 0.002 0.000 0.324 363 R C 0.898 177.312 176.300 0.190 0.000 1.054 363 R CA -0.483 55.701 56.100 0.141 0.000 0.912 363 R CB 0.581 30.978 30.300 0.162 0.000 1.030 363 R HN 0.558 nan 8.270 nan 0.000 0.455 364 Q N 0.177 120.078 119.800 0.169 0.000 2.378 364 Q HA -0.001 4.340 4.340 0.002 0.000 0.205 364 Q C 0.402 176.496 176.000 0.158 0.000 0.954 364 Q CA 0.864 56.759 55.803 0.154 0.000 0.901 364 Q CB 0.459 29.268 28.738 0.119 0.000 0.981 364 Q HN 0.572 nan 8.270 nan 0.000 0.483 365 T N -1.643 113.034 114.554 0.205 0.000 2.894 365 T HA 0.333 4.684 4.350 0.002 0.000 0.309 365 T C -0.014 174.912 174.700 0.376 0.000 1.208 365 T CA -0.660 61.565 62.100 0.209 0.000 1.016 365 T CB 0.539 69.517 68.868 0.184 0.000 1.192 365 T HN -0.175 nan 8.240 nan 0.000 0.491 366 F N 2.096 122.131 119.950 0.140 0.000 2.307 366 F HA 0.112 4.640 4.527 0.001 0.000 0.301 366 F C 2.648 178.547 175.800 0.166 0.000 1.076 366 F CA 0.950 59.033 58.000 0.139 0.000 1.383 366 F CB -1.347 37.723 39.000 0.118 0.000 1.055 366 F HN 0.759 nan 8.300 nan 0.000 0.526 367 A N -0.239 122.803 122.820 0.370 0.000 2.172 367 A HA -0.153 4.168 4.320 0.002 0.000 0.216 367 A C 1.847 179.571 177.584 0.233 0.000 1.154 367 A CA 1.395 53.609 52.037 0.295 0.000 0.701 367 A CB -0.687 18.499 19.000 0.310 0.000 0.789 367 A HN 0.194 nan 8.150 nan 0.000 0.465 368 D N 0.209 120.764 120.400 0.258 0.000 2.178 368 D HA -0.125 4.516 4.640 0.002 0.000 0.201 368 D C 1.699 178.102 176.300 0.172 0.000 0.980 368 D CA 0.919 55.062 54.000 0.238 0.000 0.842 368 D CB -0.260 40.754 40.800 0.357 0.000 0.948 368 D HN 0.564 nan 8.370 nan 0.000 0.472 369 I N 0.644 121.359 120.570 0.242 0.000 2.142 369 I HA -0.189 3.982 4.170 0.002 0.000 0.240 369 I C 2.546 178.656 176.117 -0.013 0.000 1.078 369 I CA 1.435 62.810 61.300 0.126 0.000 1.343 369 I CB -0.592 37.490 38.000 0.136 0.000 1.046 369 I HN 0.048 nan 8.210 nan 0.000 0.405 370 G N 0.468 109.300 108.800 0.055 0.000 2.440 370 G HA2 -0.269 3.692 3.960 0.002 0.000 0.218 370 G HA3 -0.269 3.692 3.960 0.002 0.000 0.218 370 G C 1.851 176.746 174.900 -0.009 0.000 1.154 370 G CA 0.902 46.024 45.100 0.036 0.000 0.767 370 G HN 0.507 nan 8.290 nan 0.000 0.552 371 A N 0.188 123.003 122.820 -0.008 0.000 1.902 371 A HA -0.016 4.305 4.320 0.002 0.000 0.217 371 A C 2.542 180.038 177.584 -0.146 0.000 1.181 371 A CA 2.468 54.476 52.037 -0.048 0.000 0.623 371 A CB -0.891 18.099 19.000 -0.016 0.000 0.818 371 A HN 0.310 nan 8.150 nan 0.000 0.443 372 T N -0.368 114.017 114.554 -0.282 0.000 2.737 372 T HA -0.105 4.246 4.350 0.002 0.000 0.265 372 T C 1.897 176.430 174.700 -0.278 0.000 1.038 372 T CA 1.519 63.352 62.100 -0.445 0.000 1.144 372 T CB -0.471 67.797 68.868 -0.999 0.000 0.866 372 T HN 0.149 nan 8.240 nan 0.000 0.434 373 V N 1.820 121.622 119.914 -0.188 0.000 2.287 373 V HA -0.210 3.911 4.120 0.002 0.000 0.248 373 V C 2.896 178.987 176.094 -0.005 0.000 1.053 373 V CA 1.843 64.101 62.300 -0.070 0.000 1.027 373 V CB -1.232 30.576 31.823 -0.025 0.000 0.646 373 V HN 0.544 nan 8.190 nan 0.000 0.447 374 A N -0.562 122.242 122.820 -0.027 0.000 1.877 374 A HA -0.270 4.051 4.320 0.002 0.000 0.216 374 A C 2.311 179.872 177.584 -0.038 0.000 1.186 374 A CA 1.949 53.983 52.037 -0.005 0.000 0.620 374 A CB -0.548 18.446 19.000 -0.009 0.000 0.822 374 A HN 0.621 nan 8.150 nan 0.000 0.443 375 E N -0.008 120.139 120.200 -0.090 0.000 2.110 375 E HA -0.235 4.115 4.350 0.002 0.000 0.193 375 E C 2.033 178.541 176.600 -0.153 0.000 0.988 375 E CA 1.144 57.480 56.400 -0.106 0.000 0.804 375 E CB -0.268 29.358 29.700 -0.123 0.000 0.745 375 E HN 0.705 nan 8.360 nan 0.000 0.458 376 N N -0.166 118.390 118.700 -0.240 0.000 2.069 376 N HA -0.178 4.563 4.740 0.002 0.000 0.191 376 N C 1.221 176.425 175.510 -0.511 0.000 1.031 376 N CA 1.186 53.984 53.050 -0.420 0.000 0.852 376 N CB -0.157 37.970 38.487 -0.599 0.000 1.018 376 N HN 0.172 nan 8.380 nan 0.000 0.423 377 F N 0.008 119.844 119.950 -0.190 0.000 2.732 377 F HA 0.293 4.821 4.527 0.002 0.000 0.303 377 F C 1.649 177.397 175.800 -0.087 0.000 1.110 377 F CA 0.216 58.049 58.000 -0.279 0.000 1.355 377 F CB 0.174 38.724 39.000 -0.750 0.000 1.081 377 F HN 0.095 nan 8.300 nan 0.000 0.565 378 G N 1.574 110.401 108.800 0.046 0.000 2.249 378 G HA2 -0.254 3.707 3.960 0.002 0.000 0.273 378 G HA3 -0.254 3.707 3.960 0.002 0.000 0.273 378 G C 0.164 175.119 174.900 0.091 0.000 1.036 378 G CA 0.338 45.473 45.100 0.059 0.000 0.824 378 G HN 0.429 nan 8.290 nan 0.000 0.504 379 V N -3.586 116.381 119.914 0.088 0.000 3.234 379 V HA 0.757 4.878 4.120 0.002 0.000 0.317 379 V C 1.080 177.198 176.094 0.041 0.000 1.081 379 V CA -1.037 61.313 62.300 0.084 0.000 1.037 379 V CB 1.412 33.293 31.823 0.097 0.000 1.148 379 V HN 0.448 nan 8.190 nan 0.000 0.453 380 K N 2.021 122.441 120.400 0.034 0.000 2.491 380 K HA 0.093 4.413 4.320 0.002 0.000 0.279 380 K C -0.010 176.593 176.600 0.006 0.000 1.026 380 K CA -0.205 56.091 56.287 0.015 0.000 1.070 380 K CB 0.225 32.733 32.500 0.013 0.000 0.887 380 K HN 0.677 nan 8.250 nan 0.000 0.481 381 M N 5.932 125.528 119.600 -0.007 0.000 2.238 381 M HA 0.161 4.642 4.480 0.002 0.000 0.347 381 M C -1.755 174.534 176.300 -0.018 0.000 1.173 381 M CA -2.070 53.221 55.300 -0.014 0.000 1.147 381 M CB 0.094 32.679 32.600 -0.024 0.000 1.547 381 M HN 0.581 nan 8.290 nan 0.000 0.455 382 P HA 0.076 nan 4.420 nan 0.000 0.272 382 P C 0.266 177.512 177.300 -0.091 0.000 1.230 382 P CA -0.044 63.054 63.100 -0.003 0.000 0.788 382 P CB 0.691 32.435 31.700 0.073 0.000 0.949 383 E N 0.568 120.627 120.200 -0.236 0.000 2.153 383 E HA -0.132 4.219 4.350 0.002 0.000 0.194 383 E C -0.220 175.995 176.600 -0.642 0.000 0.988 383 E CA 1.412 57.476 56.400 -0.559 0.000 0.811 383 E CB -0.324 28.813 29.700 -0.939 0.000 0.746 383 E HN 0.476 nan 8.360 nan 0.000 0.466 384 Y N -1.296 119.054 120.300 0.083 0.000 2.524 384 Y HA 0.643 5.194 4.550 0.002 0.000 0.344 384 Y C 0.509 176.466 175.900 0.096 0.000 1.012 384 Y CA -0.807 57.348 58.100 0.093 0.000 1.068 384 Y CB 2.236 40.781 38.460 0.141 0.000 1.249 384 Y HN 0.046 nan 8.280 nan 0.000 0.468 385 G N 0.452 109.396 108.800 0.241 0.000 2.697 385 G HA2 0.147 4.108 3.960 0.002 0.000 0.686 385 G HA3 0.147 4.108 3.960 0.002 0.000 0.686 385 G C -1.192 173.775 174.900 0.113 0.000 1.179 385 G CA -1.034 44.176 45.100 0.183 0.000 0.765 385 G HN 0.650 nan 8.290 nan 0.000 0.649 386 T N 1.010 115.632 114.554 0.113 0.000 2.809 386 T HA 0.624 4.975 4.350 0.002 0.000 0.284 386 T C 0.538 175.270 174.700 0.054 0.000 0.992 386 T CA 0.237 62.382 62.100 0.075 0.000 0.957 386 T CB 1.577 70.499 68.868 0.090 0.000 0.942 386 T HN 1.414 nan 8.240 nan 0.000 0.439 387 S N 2.201 117.881 115.700 -0.034 0.000 2.549 387 S HA 0.179 4.650 4.470 0.002 0.000 0.286 387 S C 0.701 175.242 174.600 -0.097 0.000 1.314 387 S CA -0.584 57.511 58.200 -0.173 0.000 1.062 387 S CB -0.195 62.897 63.200 -0.181 0.000 0.865 387 S HN 0.616 nan 8.310 nan 0.000 0.498 388 F N 3.783 123.714 119.950 -0.031 0.000 2.641 388 F HA 0.349 4.877 4.527 0.001 0.000 0.302 388 F C 1.136 176.881 175.800 -0.092 0.000 1.098 388 F CA -0.713 57.250 58.000 -0.061 0.000 1.318 388 F CB -0.381 38.581 39.000 -0.063 0.000 1.035 388 F HN 0.509 nan 8.300 nan 0.000 0.551 389 L N 2.002 123.091 121.223 -0.223 0.000 1.997 389 L HA -0.250 4.091 4.340 0.002 0.000 0.216 389 L C 1.900 178.724 176.870 -0.076 0.000 1.074 389 L CA 2.023 56.774 54.840 -0.149 0.000 0.763 389 L CB -0.830 41.120 42.059 -0.183 0.000 0.890 389 L HN 0.213 nan 8.230 nan 0.000 0.434 390 N N -0.411 118.243 118.700 -0.076 0.000 2.512 390 N HA -0.132 4.609 4.740 0.002 0.000 0.183 390 N C 1.574 177.045 175.510 -0.066 0.000 1.073 390 N CA 0.859 53.867 53.050 -0.069 0.000 0.911 390 N CB -0.041 38.411 38.487 -0.058 0.000 0.964 390 N HN 0.569 nan 8.380 nan 0.000 0.447 391 E N 0.204 120.366 120.200 -0.064 0.000 2.216 391 E HA 0.075 4.426 4.350 0.002 0.000 0.192 391 E C 0.564 176.952 176.600 -0.354 0.000 0.988 391 E CA 0.290 56.620 56.400 -0.116 0.000 0.834 391 E CB 0.257 29.924 29.700 -0.056 0.000 0.772 391 E HN 0.274 nan 8.360 nan 0.000 0.479 392 L N 0.000 121.011 121.223 -0.354 0.000 2.949 392 L HA 0.000 4.341 4.340 0.002 0.000 0.249 392 L CA 0.000 54.535 54.840 -0.508 0.000 0.813 392 L CB 0.000 41.954 42.059 -0.174 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502