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 3c3j_1_E DATA FIRST_RESID 4 DATA SEQUENCE NYTPAAAATG TWTEEEIRHQ PRAWIRSLTN IDALRSALNN FLEPLLRKEN DATA SEQUENCE LRIILTGAGT SAFIGDIIAP WLASHTGKNF SAVPTTDLVT NPXDYLNPAH DATA SEQUENCE PLLLISFGRS GNSPESVAAV ELANQFVPEC YHLPITCNEA GALYQNAINS DATA SEQUENCE DNAFALLXPA ETHDRGFAXT SSITTXXASC LAVFAPETIN SQTFRDVADR DATA SEQUENCE CQAILTSLGD FSEGVFGYAP WKRIVYLGSG GLQGAARESA LKVLELTAGK DATA SEQUENCE LAAFYDSPTG FRHGPKSLVD DETLVVVFVS SHPYTRQYDL DLLAELRRDN DATA SEQUENCE QAXRVIAIAA ESSDIVAAGP HIILPPSRHF IDVEQAFCFL XYAQTFALXQ DATA SEQUENCE SLHXGNTPDT PXXXXXXXXX XXGVIIHPWQ 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.433 175.510 -0.128 0.000 1.280 4 N CA 0.000 52.923 53.050 -0.212 0.000 0.885 4 N CB 0.000 38.410 38.487 -0.128 0.000 1.341 5 Y N 0.827 121.107 120.300 -0.034 0.000 4.079 5 Y HA -0.209 4.341 4.550 -0.000 0.000 0.223 5 Y C -0.540 175.332 175.900 -0.047 0.000 1.155 5 Y CA 0.727 58.796 58.100 -0.052 0.000 1.805 5 Y CB -2.909 35.508 38.460 -0.070 0.000 1.571 5 Y HN 0.252 nan 8.280 nan 0.000 0.654 6 T N 2.883 117.463 114.554 0.043 0.000 2.834 6 T HA 0.297 4.647 4.350 -0.000 0.000 0.298 6 T C -1.736 172.978 174.700 0.023 0.000 0.966 6 T CA -0.920 61.197 62.100 0.028 0.000 1.141 6 T CB 0.808 69.675 68.868 -0.002 0.000 0.905 6 T HN -0.032 nan 8.240 nan 0.000 0.535 7 P HA 0.336 nan 4.420 nan 0.000 0.271 7 P C -0.441 176.847 177.300 -0.021 0.000 1.218 7 P CA -0.570 62.535 63.100 0.008 0.000 0.780 7 P CB 0.359 32.074 31.700 0.025 0.000 0.901 8 A N 2.614 125.405 122.820 -0.049 0.000 2.448 8 A HA 0.429 4.749 4.320 -0.000 0.000 0.239 8 A C 0.635 178.165 177.584 -0.090 0.000 1.080 8 A CA 0.099 52.088 52.037 -0.080 0.000 0.779 8 A CB -0.562 18.363 19.000 -0.123 0.000 1.026 8 A HN 0.659 nan 8.150 nan 0.000 0.499 9 A N 0.334 123.099 122.820 -0.091 0.000 2.531 9 A HA 0.463 4.783 4.320 -0.000 0.000 0.236 9 A C 0.790 178.298 177.584 -0.127 0.000 1.062 9 A CA 0.385 52.367 52.037 -0.092 0.000 0.760 9 A CB -0.293 18.657 19.000 -0.083 0.000 0.995 9 A HN 2.164 nan 8.150 nan 0.000 0.501 10 A N 2.402 125.155 122.820 -0.113 0.000 2.798 10 A HA 0.528 4.848 4.320 -0.000 0.000 0.316 10 A C 1.276 178.791 177.584 -0.114 0.000 1.506 10 A CA 0.240 52.205 52.037 -0.121 0.000 1.162 10 A CB -0.672 18.270 19.000 -0.096 0.000 1.138 10 A HN 1.787 nan 8.150 nan 0.000 0.532 11 A N 1.821 124.566 122.820 -0.125 0.000 2.121 11 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 11 A C 2.201 179.747 177.584 -0.063 0.000 1.154 11 A CA 1.954 53.935 52.037 -0.093 0.000 0.679 11 A CB -0.709 18.234 19.000 -0.094 0.000 0.795 11 A HN 1.042 nan 8.150 nan 0.000 0.458 12 T N -3.857 110.669 114.554 -0.046 0.000 3.035 12 T HA 0.279 4.629 4.350 -0.000 0.000 0.268 12 T C 1.528 176.198 174.700 -0.050 0.000 1.109 12 T CA 1.185 63.275 62.100 -0.017 0.000 1.119 12 T CB -0.508 68.379 68.868 0.032 0.000 0.900 12 T HN 1.660 nan 8.240 nan 0.000 0.503 13 G N 1.749 110.495 108.800 -0.090 0.000 2.179 13 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 13 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 13 G C 0.192 174.976 174.900 -0.193 0.000 1.010 13 G CA 0.578 45.591 45.100 -0.146 0.000 0.736 13 G HN 1.219 nan 8.290 nan 0.000 0.513 14 T N -3.996 110.477 114.554 -0.135 0.000 2.929 14 T HA 0.519 4.869 4.350 -0.000 0.000 0.284 14 T C 1.072 175.704 174.700 -0.112 0.000 1.014 14 T CA -0.140 61.895 62.100 -0.107 0.000 1.051 14 T CB 1.538 70.418 68.868 0.020 0.000 1.028 14 T HN 0.222 nan 8.240 nan 0.000 0.485 15 W N 1.235 122.540 121.300 0.008 0.000 2.358 15 W HA -0.056 4.604 4.660 -0.000 0.000 0.303 15 W C 2.766 179.273 176.519 -0.020 0.000 1.208 15 W CA 1.082 58.425 57.345 -0.005 0.000 1.274 15 W CB -0.814 28.649 29.460 0.004 0.000 1.138 15 W HN 0.711 nan 8.180 nan 0.000 0.515 16 T N -0.091 114.605 114.554 0.237 0.000 2.720 16 T HA -0.299 4.051 4.350 -0.000 0.000 0.268 16 T C 1.480 176.229 174.700 0.083 0.000 1.037 16 T CA 1.807 63.989 62.100 0.137 0.000 1.144 16 T CB -0.409 68.536 68.868 0.129 0.000 0.864 16 T HN 0.289 nan 8.240 nan 0.000 0.444 17 E N 0.721 120.973 120.200 0.088 0.000 2.051 17 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 17 E C 2.370 178.988 176.600 0.030 0.000 0.991 17 E CA 0.998 57.458 56.400 0.101 0.000 0.799 17 E CB -0.075 29.684 29.700 0.099 0.000 0.748 17 E HN 0.409 nan 8.360 nan 0.000 0.449 18 E N 0.620 120.814 120.200 -0.010 0.000 2.097 18 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 18 E C 1.807 178.224 176.600 -0.304 0.000 1.000 18 E CA 1.591 57.955 56.400 -0.060 0.000 0.804 18 E CB -0.003 29.720 29.700 0.039 0.000 0.740 18 E HN 0.383 nan 8.360 nan 0.000 0.454 19 E N 0.018 120.025 120.200 -0.321 0.000 2.106 19 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 19 E C 2.299 178.655 176.600 -0.406 0.000 0.984 19 E CA 0.896 56.910 56.400 -0.643 0.000 0.806 19 E CB -0.045 29.558 29.700 -0.162 0.000 0.750 19 E HN 0.324 nan 8.360 nan 0.000 0.458 20 I N 0.807 121.289 120.570 -0.148 0.000 2.179 20 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 20 I C 2.384 178.464 176.117 -0.061 0.000 1.088 20 I CA 1.245 62.515 61.300 -0.050 0.000 1.357 20 I CB -0.194 37.819 38.000 0.022 0.000 1.051 20 I HN 0.006 nan 8.210 nan 0.000 0.409 21 R N 0.069 120.543 120.500 -0.044 0.000 2.148 21 R HA -0.153 4.187 4.340 -0.000 0.000 0.227 21 R C 1.937 178.224 176.300 -0.022 0.000 1.103 21 R CA 1.132 57.228 56.100 -0.007 0.000 0.983 21 R CB -0.413 29.892 30.300 0.008 0.000 0.874 21 R HN 0.600 nan 8.270 nan 0.000 0.451 22 H N -0.477 118.557 119.070 -0.059 0.000 2.533 22 H HA 0.158 4.714 4.556 -0.000 0.000 0.271 22 H C 1.231 176.418 175.328 -0.235 0.000 1.000 22 H CA -0.013 55.975 56.048 -0.099 0.000 1.149 22 H CB -0.241 29.502 29.762 -0.032 0.000 1.375 22 H HN 0.145 nan 8.280 nan 0.000 0.582 23 Q N 0.634 120.364 119.800 -0.118 0.000 1.993 23 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 23 Q C -0.398 174.776 176.000 -1.378 0.000 0.984 23 Q CA 1.849 57.300 55.803 -0.588 0.000 0.837 23 Q CB -0.810 27.617 28.738 -0.517 0.000 0.902 23 Q HN 0.480 nan 8.270 nan 0.000 0.423 24 P HA -0.210 nan 4.420 nan 0.000 0.216 24 P C 0.893 177.696 177.300 -0.828 0.000 1.153 24 P CA 1.321 63.740 63.100 -1.135 0.000 0.858 24 P CB -0.067 31.220 31.700 -0.687 0.000 0.789 25 R N -0.250 119.971 120.500 -0.465 0.000 2.081 25 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 25 R C 2.105 178.305 176.300 -0.168 0.000 1.131 25 R CA 1.699 57.686 56.100 -0.188 0.000 0.960 25 R CB -0.865 29.429 30.300 -0.010 0.000 0.856 25 R HN 0.064 nan 8.270 nan 0.000 0.436 26 A N 0.316 123.000 122.820 -0.227 0.000 1.933 26 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 26 A C 1.682 179.303 177.584 0.060 0.000 1.175 26 A CA 1.180 53.148 52.037 -0.115 0.000 0.628 26 A CB -0.766 18.163 19.000 -0.118 0.000 0.814 26 A HN 0.503 nan 8.150 nan 0.000 0.444 27 W N -0.063 121.211 121.300 -0.044 0.000 2.379 27 W HA -0.076 4.584 4.660 -0.000 0.000 0.307 27 W C 1.959 178.449 176.519 -0.049 0.000 1.200 27 W CA 0.334 57.662 57.345 -0.028 0.000 1.297 27 W CB -1.049 28.460 29.460 0.082 0.000 1.140 27 W HN 0.207 nan 8.180 nan 0.000 0.507 28 I N 0.280 120.936 120.570 0.144 0.000 2.353 28 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 28 I C 2.290 178.451 176.117 0.072 0.000 1.119 28 I CA 0.962 62.322 61.300 0.100 0.000 1.417 28 I CB -1.436 36.610 38.000 0.076 0.000 1.078 28 I HN 0.005 nan 8.210 nan 0.000 0.421 29 R N 0.283 120.813 120.500 0.050 0.000 2.096 29 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 29 R C 2.594 178.913 176.300 0.032 0.000 1.139 29 R CA 1.907 58.027 56.100 0.034 0.000 0.952 29 R CB -0.446 29.858 30.300 0.007 0.000 0.854 29 R HN 0.229 nan 8.270 nan 0.000 0.436 30 S N 0.131 115.858 115.700 0.044 0.000 2.368 30 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 30 S C 1.741 176.346 174.600 0.008 0.000 1.029 30 S CA 0.940 59.158 58.200 0.031 0.000 0.988 30 S CB -0.035 63.193 63.200 0.047 0.000 0.838 30 S HN 0.081 nan 8.310 nan 0.000 0.462 31 L N 1.749 122.970 121.223 -0.003 0.000 2.141 31 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 31 L C 2.872 179.742 176.870 -0.000 0.000 1.094 31 L CA 2.085 56.908 54.840 -0.029 0.000 0.763 31 L CB -1.512 40.514 42.059 -0.055 0.000 0.908 31 L HN 0.559 nan 8.230 nan 0.000 0.437 32 T N -3.889 110.678 114.554 0.021 0.000 2.821 32 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 32 T C 1.850 176.562 174.700 0.020 0.000 1.046 32 T CA 1.148 63.263 62.100 0.024 0.000 1.139 32 T CB -0.418 68.471 68.868 0.035 0.000 0.871 32 T HN 0.195 nan 8.240 nan 0.000 0.454 33 N N 1.774 120.486 118.700 0.019 0.000 2.069 33 N HA 0.014 4.754 4.740 -0.000 0.000 0.191 33 N C 1.893 177.420 175.510 0.027 0.000 1.031 33 N CA 1.332 54.396 53.050 0.023 0.000 0.852 33 N CB -0.525 37.975 38.487 0.022 0.000 1.018 33 N HN 0.463 nan 8.380 nan 0.000 0.423 34 I N 1.223 121.802 120.570 0.016 0.000 2.226 34 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 34 I C 1.577 177.695 176.117 0.002 0.000 1.100 34 I CA 1.049 62.354 61.300 0.008 0.000 1.374 34 I CB -0.222 37.765 38.000 -0.021 0.000 1.057 34 I HN 0.015 nan 8.210 nan 0.000 0.413 35 D N 1.157 121.558 120.400 0.001 0.000 2.116 35 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 35 D C 2.255 178.562 176.300 0.012 0.000 0.998 35 D CA 1.792 55.794 54.000 0.004 0.000 0.836 35 D CB -0.246 40.560 40.800 0.009 0.000 0.951 35 D HN 0.382 nan 8.370 nan 0.000 0.449 36 A N 0.217 123.049 122.820 0.021 0.000 1.933 36 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 36 A C 1.889 179.497 177.584 0.040 0.000 1.175 36 A CA 0.972 53.026 52.037 0.027 0.000 0.628 36 A CB -0.333 18.684 19.000 0.028 0.000 0.814 36 A HN 0.162 nan 8.150 nan 0.000 0.444 37 L N -0.755 120.500 121.223 0.052 0.000 2.592 37 L HA 0.180 4.520 4.340 -0.000 0.000 0.227 37 L C 2.024 178.919 176.870 0.041 0.000 1.127 37 L CA 0.669 55.562 54.840 0.090 0.000 0.884 37 L CB -0.704 41.446 42.059 0.152 0.000 1.065 37 L HN 0.359 nan 8.230 nan 0.000 0.457 38 R N 0.702 121.205 120.500 0.004 0.000 2.091 38 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 38 R C 2.453 178.727 176.300 -0.043 0.000 1.136 38 R CA 2.041 58.120 56.100 -0.035 0.000 0.959 38 R CB -0.661 29.622 30.300 -0.028 0.000 0.856 38 R HN 0.471 nan 8.270 nan 0.000 0.437 39 S N -0.361 115.332 115.700 -0.012 0.000 2.368 39 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 39 S C 2.191 176.787 174.600 -0.007 0.000 1.029 39 S CA 0.990 59.184 58.200 -0.010 0.000 0.988 39 S CB -0.609 62.596 63.200 0.008 0.000 0.838 39 S HN 0.408 nan 8.310 nan 0.000 0.462 40 A N 2.101 124.941 122.820 0.033 0.000 1.877 40 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 40 A C 2.357 179.846 177.584 -0.159 0.000 1.186 40 A CA 1.484 53.574 52.037 0.089 0.000 0.620 40 A CB -0.978 18.201 19.000 0.299 0.000 0.822 40 A HN 0.535 nan 8.150 nan 0.000 0.443 41 L N -0.296 120.715 121.223 -0.353 0.000 1.989 41 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 41 L C 2.416 179.104 176.870 -0.304 0.000 1.071 41 L CA 1.590 56.071 54.840 -0.597 0.000 0.749 41 L CB -0.625 41.194 42.059 -0.400 0.000 0.890 41 L HN 0.371 nan 8.230 nan 0.000 0.431 42 N N -0.047 118.546 118.700 -0.178 0.000 2.104 42 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 42 N C 1.584 177.038 175.510 -0.094 0.000 1.024 42 N CA 1.142 54.119 53.050 -0.122 0.000 0.853 42 N CB -0.572 37.866 38.487 -0.081 0.000 1.008 42 N HN 0.296 nan 8.380 nan 0.000 0.424 43 N N 0.338 119.003 118.700 -0.058 0.000 2.104 43 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 43 N C 1.564 177.075 175.510 0.003 0.000 1.024 43 N CA 0.583 53.624 53.050 -0.014 0.000 0.853 43 N CB -0.551 37.956 38.487 0.034 0.000 1.008 43 N HN 0.246 nan 8.380 nan 0.000 0.424 44 F N 1.162 121.011 119.950 -0.168 0.000 2.128 44 F HA 0.075 4.602 4.527 -0.000 0.000 0.295 44 F C 1.998 177.685 175.800 -0.189 0.000 1.100 44 F CA 0.969 58.875 58.000 -0.158 0.000 1.260 44 F CB -0.243 38.626 39.000 -0.218 0.000 1.009 44 F HN -0.082 nan 8.300 nan 0.000 0.476 45 L N -0.326 120.732 121.223 -0.275 0.000 2.162 45 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 45 L C 2.305 179.019 176.870 -0.260 0.000 1.086 45 L CA 0.899 55.544 54.840 -0.324 0.000 0.778 45 L CB -0.636 41.324 42.059 -0.166 0.000 0.928 45 L HN 0.103 nan 8.230 nan 0.000 0.446 46 E N 0.369 120.457 120.200 -0.187 0.000 2.058 46 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 46 E C -0.684 175.820 176.600 -0.160 0.000 0.997 46 E CA 1.332 57.650 56.400 -0.137 0.000 0.801 46 E CB -0.818 28.825 29.700 -0.095 0.000 0.746 46 E HN 0.434 nan 8.360 nan 0.000 0.450 47 P HA -0.147 nan 4.420 nan 0.000 0.218 47 P C 1.340 178.482 177.300 -0.264 0.000 1.149 47 P CA 1.144 64.124 63.100 -0.200 0.000 0.817 47 P CB -0.041 31.537 31.700 -0.203 0.000 0.785 48 L N -1.215 119.775 121.223 -0.387 0.000 2.044 48 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 48 L C 2.577 179.295 176.870 -0.254 0.000 1.075 48 L CA 1.135 55.713 54.840 -0.436 0.000 0.747 48 L CB -1.082 40.595 42.059 -0.637 0.000 0.903 48 L HN -0.111 nan 8.230 nan 0.000 0.435 49 L N -0.397 120.710 121.223 -0.192 0.000 2.362 49 L HA -0.094 4.246 4.340 -0.000 0.000 0.219 49 L C 2.562 179.373 176.870 -0.099 0.000 1.134 49 L CA 0.407 55.178 54.840 -0.114 0.000 0.807 49 L CB -0.456 41.577 42.059 -0.043 0.000 0.927 49 L HN 0.244 nan 8.230 nan 0.000 0.447 50 R N 0.748 121.183 120.500 -0.109 0.000 2.276 50 R HA 0.023 4.363 4.340 -0.000 0.000 0.203 50 R C 0.357 176.609 176.300 -0.081 0.000 1.017 50 R CA 0.376 56.426 56.100 -0.085 0.000 1.010 50 R CB -0.222 30.030 30.300 -0.081 0.000 0.900 50 R HN 0.348 nan 8.270 nan 0.000 0.469 51 K N 1.767 122.109 120.400 -0.096 0.000 2.315 51 K HA 0.018 4.338 4.320 -0.000 0.000 0.291 51 K C 0.975 177.527 176.600 -0.081 0.000 1.074 51 K CA -0.127 56.113 56.287 -0.078 0.000 0.936 51 K CB 0.936 33.390 32.500 -0.077 0.000 1.049 51 K HN -0.041 nan 8.250 nan 0.000 0.471 52 E N 2.600 122.760 120.200 -0.067 0.000 2.204 52 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 52 E C 0.768 177.308 176.600 -0.100 0.000 0.990 52 E CA 1.150 57.505 56.400 -0.075 0.000 0.821 52 E CB 0.272 29.938 29.700 -0.057 0.000 0.750 52 E HN 0.608 nan 8.360 nan 0.000 0.477 53 N N 0.687 119.330 118.700 -0.094 0.000 2.336 53 N HA -0.049 4.691 4.740 -0.000 0.000 0.189 53 N C 0.699 176.106 175.510 -0.172 0.000 1.113 53 N CA -0.164 52.796 53.050 -0.151 0.000 0.858 53 N CB -0.446 38.005 38.487 -0.060 0.000 0.970 53 N HN 0.020 nan 8.380 nan 0.000 0.471 54 L N 1.579 122.725 121.223 -0.128 0.000 2.540 54 L HA 0.099 4.439 4.340 -0.000 0.000 0.276 54 L C -0.015 176.747 176.870 -0.181 0.000 1.212 54 L CA 0.358 55.123 54.840 -0.126 0.000 0.893 54 L CB 0.248 42.218 42.059 -0.150 0.000 1.138 54 L HN -0.017 nan 8.230 nan 0.000 0.491 55 R N 5.181 125.594 120.500 -0.145 0.000 2.474 55 R HA 0.641 4.981 4.340 -0.000 0.000 0.295 55 R C -0.945 175.228 176.300 -0.212 0.000 0.980 55 R CA -0.361 55.638 56.100 -0.168 0.000 0.934 55 R CB 1.034 31.285 30.300 -0.081 0.000 1.101 55 R HN 0.637 nan 8.270 nan 0.000 0.469 56 I N 4.168 124.545 120.570 -0.322 0.000 2.418 56 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 56 I C -0.376 175.605 176.117 -0.227 0.000 1.008 56 I CA -0.498 60.563 61.300 -0.397 0.000 1.104 56 I CB 1.473 38.914 38.000 -0.932 0.000 1.264 56 I HN 0.345 nan 8.210 nan 0.000 0.438 57 I N 6.719 127.214 120.570 -0.125 0.000 2.389 57 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 57 I C -0.813 175.297 176.117 -0.012 0.000 0.999 57 I CA -0.817 60.456 61.300 -0.045 0.000 1.129 57 I CB 1.866 39.843 38.000 -0.038 0.000 1.288 57 I HN 0.293 nan 8.210 nan 0.000 0.444 58 L N 5.853 127.112 121.223 0.060 0.000 2.281 58 L HA 0.438 4.778 4.340 -0.000 0.000 0.285 58 L C 0.316 177.262 176.870 0.127 0.000 1.074 58 L CA 0.415 55.335 54.840 0.133 0.000 0.817 58 L CB 1.147 43.389 42.059 0.304 0.000 1.168 58 L HN 0.505 nan 8.230 nan 0.000 0.434 59 T N 2.189 116.807 114.554 0.107 0.000 2.886 59 T HA 0.872 5.222 4.350 -0.000 0.000 0.292 59 T C -0.372 174.426 174.700 0.163 0.000 1.012 59 T CA -0.290 61.860 62.100 0.083 0.000 0.982 59 T CB 1.223 70.092 68.868 0.002 0.000 1.018 59 T HN 0.782 nan 8.240 nan 0.000 0.451 60 G N 1.542 110.409 108.800 0.111 0.000 2.649 60 G HA2 0.740 4.700 3.960 -0.000 0.000 0.290 60 G HA3 0.740 4.700 3.960 -0.000 0.000 0.290 60 G C -1.520 173.352 174.900 -0.046 0.000 1.426 60 G CA -0.267 44.876 45.100 0.072 0.000 0.794 60 G HN 0.957 nan 8.290 nan 0.000 0.483 61 A N -0.794 121.977 122.820 -0.082 0.000 2.325 61 A HA 0.936 5.256 4.320 -0.000 0.000 0.333 61 A C 1.121 178.563 177.584 -0.238 0.000 1.155 61 A CA 0.860 52.821 52.037 -0.127 0.000 0.814 61 A CB 0.818 19.773 19.000 -0.076 0.000 1.206 61 A HN 2.747 nan 8.150 nan 0.000 0.482 62 G N 1.193 109.814 108.800 -0.298 0.000 2.611 62 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.301 62 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.301 62 G C 1.155 175.473 174.900 -0.970 0.000 1.233 62 G CA 1.101 45.932 45.100 -0.449 0.000 0.993 62 G HN 1.332 nan 8.290 nan 0.000 0.553 63 T N 1.011 115.122 114.554 -0.738 0.000 2.737 63 T HA -0.088 4.261 4.350 -0.000 0.000 0.269 63 T C 2.725 177.066 174.700 -0.598 0.000 1.040 63 T CA 2.349 64.015 62.100 -0.724 0.000 1.142 63 T CB -0.438 68.264 68.868 -0.277 0.000 0.861 63 T HN 0.550 nan 8.240 nan 0.000 0.456 64 S N 1.112 116.564 115.700 -0.413 0.000 2.442 64 S HA 0.027 4.497 4.470 -0.000 0.000 0.236 64 S C 2.454 176.894 174.600 -0.267 0.000 1.007 64 S CA 0.716 58.748 58.200 -0.279 0.000 0.965 64 S CB -0.352 62.786 63.200 -0.104 0.000 0.773 64 S HN 0.605 nan 8.310 nan 0.000 0.504 65 A N 0.771 123.369 122.820 -0.370 0.000 2.067 65 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 65 A C 1.494 179.039 177.584 -0.065 0.000 1.158 65 A CA 1.019 52.926 52.037 -0.217 0.000 0.661 65 A CB -0.589 18.271 19.000 -0.234 0.000 0.801 65 A HN 0.477 nan 8.150 nan 0.000 0.452 66 F N -0.186 119.680 119.950 -0.140 0.000 2.615 66 F HA 0.129 4.656 4.527 -0.000 0.000 0.297 66 F C 1.912 177.598 175.800 -0.190 0.000 1.124 66 F CA -0.649 57.253 58.000 -0.163 0.000 1.451 66 F CB -0.872 38.016 39.000 -0.187 0.000 1.103 66 F HN 0.133 nan 8.300 nan 0.000 0.569 67 I N 0.219 120.712 120.570 -0.127 0.000 2.118 67 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 67 I C 2.748 178.798 176.117 -0.112 0.000 1.070 67 I CA 1.832 62.971 61.300 -0.270 0.000 1.327 67 I CB -1.169 36.398 38.000 -0.722 0.000 1.034 67 I HN 0.196 nan 8.210 nan 0.000 0.405 68 G N 0.081 108.877 108.800 -0.007 0.000 2.422 68 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 68 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 68 G C 1.216 176.153 174.900 0.062 0.000 1.140 68 G CA 0.675 45.829 45.100 0.091 0.000 0.775 68 G HN 0.293 nan 8.290 nan 0.000 0.545 69 D N 0.666 121.099 120.400 0.054 0.000 2.144 69 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 69 D C 2.459 178.766 176.300 0.012 0.000 0.984 69 D CA 0.558 54.582 54.000 0.040 0.000 0.834 69 D CB -0.056 40.766 40.800 0.036 0.000 0.955 69 D HN 0.396 nan 8.370 nan 0.000 0.465 70 I N 0.532 121.092 120.570 -0.016 0.000 2.333 70 I HA -0.111 4.059 4.170 -0.000 0.000 0.246 70 I C 2.321 178.433 176.117 -0.010 0.000 1.106 70 I CA 0.772 62.047 61.300 -0.042 0.000 1.411 70 I CB -0.013 37.918 38.000 -0.116 0.000 1.082 70 I HN 0.008 nan 8.210 nan 0.000 0.420 71 I N -2.641 117.934 120.570 0.008 0.000 4.035 71 I HA 0.325 4.495 4.170 -0.000 0.000 0.321 71 I C 2.381 178.558 176.117 0.100 0.000 1.289 71 I CA 0.434 61.770 61.300 0.060 0.000 1.236 71 I CB -0.148 37.873 38.000 0.034 0.000 1.076 71 I HN -0.070 nan 8.210 nan 0.000 0.418 72 A N 2.646 125.512 122.820 0.078 0.000 1.877 72 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 72 A C 0.175 177.799 177.584 0.067 0.000 1.186 72 A CA 1.751 53.833 52.037 0.075 0.000 0.620 72 A CB -1.890 17.180 19.000 0.118 0.000 0.822 72 A HN 0.381 nan 8.150 nan 0.000 0.443 73 P HA -0.164 nan 4.420 nan 0.000 0.216 73 P C 1.337 178.691 177.300 0.091 0.000 1.153 73 P CA 1.167 64.317 63.100 0.083 0.000 0.848 73 P CB -0.205 31.547 31.700 0.086 0.000 0.787 74 W N 0.469 121.748 121.300 -0.035 0.000 2.335 74 W HA -0.158 4.502 4.660 -0.000 0.000 0.311 74 W C 1.949 178.423 176.519 -0.075 0.000 1.213 74 W CA 1.432 58.756 57.345 -0.035 0.000 1.274 74 W CB -0.983 28.450 29.460 -0.045 0.000 1.148 74 W HN -0.222 nan 8.180 nan 0.000 0.498 75 L N 0.430 121.578 121.223 -0.125 0.000 2.042 75 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 75 L C 2.753 179.326 176.870 -0.495 0.000 1.076 75 L CA 1.538 56.029 54.840 -0.582 0.000 0.749 75 L CB -1.417 40.005 42.059 -1.062 0.000 0.893 75 L HN 0.115 nan 8.230 nan 0.000 0.432 76 A N 0.165 122.870 122.820 -0.192 0.000 1.865 76 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 76 A C 2.535 180.083 177.584 -0.061 0.000 1.191 76 A CA 2.357 54.417 52.037 0.039 0.000 0.623 76 A CB -0.814 18.238 19.000 0.087 0.000 0.826 76 A HN 0.534 nan 8.150 nan 0.000 0.444 77 S N -1.446 114.178 115.700 -0.127 0.000 2.387 77 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 77 S C 1.990 176.463 174.600 -0.212 0.000 1.026 77 S CA 1.219 59.340 58.200 -0.132 0.000 0.972 77 S CB -0.897 62.250 63.200 -0.089 0.000 0.814 77 S HN 0.726 nan 8.310 nan 0.000 0.477 78 H N 2.111 120.862 119.070 -0.532 0.000 2.326 78 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 78 H C 2.265 177.383 175.328 -0.349 0.000 1.081 78 H CA 2.122 57.802 56.048 -0.613 0.000 1.334 78 H CB -0.327 28.657 29.762 -1.297 0.000 1.385 78 H HN 0.695 nan 8.280 nan 0.000 0.504 79 T N -3.323 111.081 114.554 -0.250 0.000 3.051 79 T HA 0.181 4.531 4.350 -0.000 0.000 0.255 79 T C 1.679 176.331 174.700 -0.081 0.000 1.085 79 T CA 0.926 62.949 62.100 -0.128 0.000 1.109 79 T CB -0.019 68.900 68.868 0.085 0.000 0.921 79 T HN 0.525 nan 8.240 nan 0.000 0.488 80 G N 1.849 110.605 108.800 -0.073 0.000 2.168 80 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.263 80 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.263 80 G C 0.091 174.986 174.900 -0.007 0.000 0.977 80 G CA 0.414 45.487 45.100 -0.045 0.000 0.659 80 G HN 0.639 nan 8.290 nan 0.000 0.533 81 K N -0.019 120.417 120.400 0.060 0.000 2.132 81 K HA 0.309 4.629 4.320 -0.000 0.000 0.241 81 K C 0.318 176.934 176.600 0.028 0.000 1.000 81 K CA -0.893 55.409 56.287 0.024 0.000 0.911 81 K CB 0.377 32.878 32.500 0.003 0.000 1.093 81 K HN 0.244 nan 8.250 nan 0.000 0.460 82 N N 0.941 119.563 118.700 -0.130 0.000 3.178 82 N HA 0.125 4.865 4.740 -0.000 0.000 0.300 82 N C -1.073 174.318 175.510 -0.198 0.000 1.242 82 N CA -0.163 52.810 53.050 -0.128 0.000 1.192 82 N CB -0.324 38.064 38.487 -0.166 0.000 1.463 82 N HN 0.216 nan 8.380 nan 0.000 0.539 83 F N 1.128 121.017 119.950 -0.102 0.000 2.410 83 F HA 0.312 4.839 4.527 -0.000 0.000 0.348 83 F C 1.116 176.882 175.800 -0.056 0.000 1.106 83 F CA -0.419 57.518 58.000 -0.104 0.000 1.163 83 F CB 0.967 39.896 39.000 -0.118 0.000 1.129 83 F HN 0.151 nan 8.300 nan 0.000 0.516 84 S N 1.978 117.751 115.700 0.121 0.000 2.651 84 S HA 0.930 5.400 4.470 -0.000 0.000 0.279 84 S C -1.225 173.427 174.600 0.085 0.000 1.148 84 S CA -0.990 57.263 58.200 0.090 0.000 0.837 84 S CB 1.729 64.959 63.200 0.049 0.000 1.138 84 S HN 0.845 nan 8.310 nan 0.000 0.478 85 A N 0.748 123.608 122.820 0.066 0.000 2.330 85 A HA 0.796 5.116 4.320 -0.000 0.000 0.313 85 A C -1.101 176.479 177.584 -0.006 0.000 1.124 85 A CA -0.772 51.298 52.037 0.055 0.000 0.774 85 A CB 1.195 20.240 19.000 0.074 0.000 1.198 85 A HN 1.190 nan 8.150 nan 0.000 0.465 86 V N 4.052 123.934 119.914 -0.052 0.000 2.569 86 V HA 0.401 4.521 4.120 -0.000 0.000 0.301 86 V C -2.620 173.385 176.094 -0.149 0.000 1.044 86 V CA -1.706 60.485 62.300 -0.182 0.000 0.874 86 V CB 1.935 33.562 31.823 -0.327 0.000 1.002 86 V HN 0.791 nan 8.190 nan 0.000 0.424 87 P HA 0.131 nan 4.420 nan 0.000 0.269 87 P C 1.215 178.448 177.300 -0.110 0.000 1.209 87 P CA 0.035 63.078 63.100 -0.095 0.000 0.776 87 P CB 0.549 32.206 31.700 -0.072 0.000 0.876 88 T N -1.820 112.695 114.554 -0.065 0.000 2.881 88 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 88 T C 1.475 176.148 174.700 -0.046 0.000 1.068 88 T CA 1.977 64.046 62.100 -0.052 0.000 1.131 88 T CB -1.597 67.254 68.868 -0.027 0.000 0.871 88 T HN 0.501 nan 8.240 nan 0.000 0.479 89 T N -0.278 114.251 114.554 -0.042 0.000 2.867 89 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 89 T C 1.525 176.221 174.700 -0.007 0.000 1.057 89 T CA 1.200 63.292 62.100 -0.014 0.000 1.136 89 T CB -0.372 68.493 68.868 -0.005 0.000 0.874 89 T HN 0.280 nan 8.240 nan 0.000 0.466 90 D N 1.228 121.592 120.400 -0.060 0.000 2.162 90 D HA 0.162 4.802 4.640 -0.000 0.000 0.205 90 D C 2.205 178.485 176.300 -0.034 0.000 0.964 90 D CA 0.452 54.414 54.000 -0.063 0.000 0.847 90 D CB -0.297 40.328 40.800 -0.293 0.000 0.988 90 D HN 0.328 nan 8.370 nan 0.000 0.480 91 L N 0.513 121.663 121.223 -0.122 0.000 2.079 91 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 91 L C 2.427 179.272 176.870 -0.042 0.000 1.081 91 L CA 0.692 55.488 54.840 -0.073 0.000 0.752 91 L CB -0.313 41.684 42.059 -0.104 0.000 0.896 91 L HN -0.046 nan 8.230 nan 0.000 0.433 92 V N -0.405 119.503 119.914 -0.009 0.000 2.453 92 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 92 V C 2.637 178.780 176.094 0.081 0.000 1.048 92 V CA 2.182 64.500 62.300 0.029 0.000 1.049 92 V CB -0.595 31.251 31.823 0.039 0.000 0.672 92 V HN 0.667 nan 8.190 nan 0.000 0.457 93 T N -3.283 111.327 114.554 0.093 0.000 3.035 93 T HA 0.022 4.372 4.350 -0.000 0.000 0.259 93 T C 0.981 175.769 174.700 0.146 0.000 1.078 93 T CA 0.733 62.911 62.100 0.131 0.000 1.132 93 T CB -0.096 68.843 68.868 0.118 0.000 0.900 93 T HN 0.445 nan 8.240 nan 0.000 0.480 94 N N 2.282 121.059 118.700 0.130 0.000 2.646 94 N HA 0.246 4.986 4.740 -0.000 0.000 0.303 94 N C -2.922 172.587 175.510 -0.001 0.000 1.921 94 N CA -0.879 52.237 53.050 0.110 0.000 0.872 94 N CB 1.850 40.437 38.487 0.167 0.000 1.327 94 N HN 0.394 nan 8.380 nan 0.000 0.492 98 Y N 0.371 120.593 120.300 -0.130 0.000 2.585 98 Y HA 0.431 4.981 4.550 -0.000 0.000 0.272 98 Y C 0.764 176.589 175.900 -0.125 0.000 1.119 98 Y CA -0.043 57.991 58.100 -0.110 0.000 1.255 98 Y CB 1.075 39.469 38.460 -0.110 0.000 1.284 98 Y HN -0.217 nan 8.280 nan 0.000 0.499 99 L N 2.225 123.389 121.223 -0.098 0.000 2.255 99 L HA 0.305 4.645 4.340 -0.000 0.000 0.289 99 L C -0.228 176.631 176.870 -0.018 0.000 1.046 99 L CA -0.431 54.340 54.840 -0.115 0.000 0.816 99 L CB 0.473 42.331 42.059 -0.335 0.000 1.197 99 L HN 0.105 nan 8.230 nan 0.000 0.427 100 N N 5.318 124.034 118.700 0.026 0.000 2.462 100 N HA 0.258 4.998 4.740 -0.000 0.000 0.242 100 N C -1.930 173.586 175.510 0.010 0.000 1.010 100 N CA -1.948 51.118 53.050 0.027 0.000 0.939 100 N CB 1.792 40.313 38.487 0.057 0.000 1.127 100 N HN 0.215 nan 8.380 nan 0.000 0.509 101 P HA 0.012 nan 4.420 nan 0.000 0.225 101 P C 0.475 177.730 177.300 -0.075 0.000 1.148 101 P CA 0.648 63.744 63.100 -0.005 0.000 0.779 101 P CB 0.342 32.043 31.700 0.001 0.000 0.780 102 A N -1.801 120.911 122.820 -0.179 0.000 2.218 102 A HA 0.020 4.340 4.320 -0.000 0.000 0.209 102 A C 0.575 177.952 177.584 -0.344 0.000 1.168 102 A CA 0.614 52.479 52.037 -0.287 0.000 0.804 102 A CB -0.599 18.164 19.000 -0.396 0.000 0.834 102 A HN 0.174 nan 8.150 nan 0.000 0.482 103 H N -1.099 117.966 119.070 -0.007 0.000 2.797 103 H HA 0.436 4.992 4.556 -0.000 0.000 0.372 103 H C -2.906 172.413 175.328 -0.014 0.000 1.168 103 H CA -2.541 53.499 56.048 -0.013 0.000 1.163 103 H CB 0.841 30.591 29.762 -0.021 0.000 1.778 103 H HN -0.026 nan 8.280 nan 0.000 0.551 104 P HA 0.098 nan 4.420 nan 0.000 0.272 104 P C -0.610 176.728 177.300 0.063 0.000 1.223 104 P CA -0.398 62.756 63.100 0.090 0.000 0.784 104 P CB 0.709 32.481 31.700 0.121 0.000 0.923 105 L N 2.731 123.977 121.223 0.038 0.000 2.410 105 L HA 0.584 4.924 4.340 -0.000 0.000 0.270 105 L C -1.701 175.178 176.870 0.015 0.000 0.983 105 L CA -0.891 53.944 54.840 -0.008 0.000 0.822 105 L CB 1.817 43.851 42.059 -0.042 0.000 1.285 105 L HN 0.110 nan 8.230 nan 0.000 0.409 106 L N 5.483 126.688 121.223 -0.030 0.000 2.280 106 L HA 0.584 4.924 4.340 -0.000 0.000 0.287 106 L C -1.429 175.399 176.870 -0.069 0.000 1.023 106 L CA -0.311 54.515 54.840 -0.022 0.000 0.819 106 L CB 1.316 43.344 42.059 -0.052 0.000 1.212 106 L HN 0.702 nan 8.230 nan 0.000 0.420 107 L N 6.730 127.908 121.223 -0.075 0.000 2.265 107 L HA 0.524 4.864 4.340 -0.000 0.000 0.289 107 L C -0.595 176.290 176.870 0.026 0.000 1.033 107 L CA 0.096 54.918 54.840 -0.030 0.000 0.814 107 L CB 0.799 42.865 42.059 0.011 0.000 1.203 107 L HN 0.546 nan 8.230 nan 0.000 0.423 108 I N 4.377 124.925 120.570 -0.036 0.000 2.287 108 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 108 I C 0.065 175.995 176.117 -0.313 0.000 1.069 108 I CA 0.099 61.315 61.300 -0.140 0.000 1.237 108 I CB 0.563 38.480 38.000 -0.138 0.000 1.418 108 I HN 0.545 nan 8.210 nan 0.000 0.481 109 S N 6.391 121.943 115.700 -0.247 0.000 2.422 109 S HA 0.508 4.978 4.470 -0.000 0.000 0.308 109 S C -0.408 174.025 174.600 -0.278 0.000 1.097 109 S CA -0.458 57.629 58.200 -0.188 0.000 1.099 109 S CB 0.276 63.452 63.200 -0.040 0.000 0.976 109 S HN 0.214 nan 8.310 nan 0.000 0.471 110 F N 1.877 121.845 119.950 0.030 0.000 2.404 110 F HA 0.662 5.189 4.527 -0.000 0.000 0.345 110 F C 1.028 176.816 175.800 -0.019 0.000 1.110 110 F CA -0.530 57.476 58.000 0.009 0.000 1.130 110 F CB 1.511 40.506 39.000 -0.008 0.000 1.129 110 F HN 0.610 nan 8.300 nan 0.000 0.500 111 G N 2.948 111.846 108.800 0.164 0.000 2.659 111 G HA2 0.291 4.251 3.960 -0.000 0.000 0.291 111 G HA3 0.291 4.251 3.960 -0.000 0.000 0.291 111 G C -0.016 174.895 174.900 0.018 0.000 1.379 111 G CA -0.826 44.310 45.100 0.061 0.000 1.254 111 G HN 0.664 nan 8.290 nan 0.000 0.590 112 R N 1.455 121.952 120.500 -0.004 0.000 2.075 112 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 112 R C 2.620 178.837 176.300 -0.139 0.000 1.140 112 R CA 2.775 58.857 56.100 -0.029 0.000 0.928 112 R CB -0.325 29.984 30.300 0.015 0.000 0.834 112 R HN 0.616 nan 8.270 nan 0.000 0.429 113 S N -1.264 114.385 115.700 -0.085 0.000 2.414 113 S HA 0.071 4.541 4.470 -0.000 0.000 0.227 113 S C 1.568 176.095 174.600 -0.122 0.000 1.022 113 S CA 1.045 59.173 58.200 -0.120 0.000 0.958 113 S CB -0.006 63.206 63.200 0.021 0.000 0.797 113 S HN 0.767 nan 8.310 nan 0.000 0.493 114 G N 1.365 110.126 108.800 -0.065 0.000 2.179 114 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 114 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 114 G C 0.429 175.316 174.900 -0.022 0.000 0.977 114 G CA 0.495 45.572 45.100 -0.037 0.000 0.641 114 G HN 0.665 nan 8.290 nan 0.000 0.533 115 N N -0.472 118.218 118.700 -0.018 0.000 2.159 115 N HA 0.281 5.021 4.740 -0.000 0.000 0.217 115 N C 0.610 176.117 175.510 -0.003 0.000 1.223 115 N CA 0.354 53.400 53.050 -0.008 0.000 0.896 115 N CB 0.833 39.319 38.487 -0.002 0.000 1.064 115 N HN 0.235 nan 8.380 nan 0.000 0.518 116 S N 2.089 117.787 115.700 -0.004 0.000 2.673 116 S HA 0.021 4.491 4.470 -0.000 0.000 0.308 116 S C -1.416 173.181 174.600 -0.004 0.000 1.246 116 S CA -1.065 57.134 58.200 -0.002 0.000 1.077 116 S CB 0.626 63.822 63.200 -0.007 0.000 0.814 116 S HN 0.077 nan 8.310 nan 0.000 0.503 117 P HA -0.105 nan 4.420 nan 0.000 0.217 117 P C 0.834 178.133 177.300 -0.003 0.000 1.148 117 P CA 1.153 64.250 63.100 -0.005 0.000 0.828 117 P CB 0.125 31.821 31.700 -0.007 0.000 0.783 118 E N -0.955 119.244 120.200 -0.001 0.000 2.204 118 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 118 E C 2.064 178.661 176.600 -0.006 0.000 0.989 118 E CA 1.102 57.503 56.400 0.000 0.000 0.824 118 E CB -0.642 29.058 29.700 -0.001 0.000 0.756 118 E HN 0.183 nan 8.360 nan 0.000 0.477 119 S N -0.002 115.693 115.700 -0.008 0.000 2.348 119 S HA -0.132 4.338 4.470 -0.000 0.000 0.221 119 S C 2.126 176.715 174.600 -0.019 0.000 1.033 119 S CA 1.095 59.289 58.200 -0.011 0.000 1.010 119 S CB -0.243 62.952 63.200 -0.009 0.000 0.891 119 S HN 0.072 nan 8.310 nan 0.000 0.442 120 V N 1.992 121.893 119.914 -0.021 0.000 2.427 120 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 120 V C 2.603 178.685 176.094 -0.021 0.000 1.051 120 V CA 1.594 63.876 62.300 -0.031 0.000 1.048 120 V CB -1.169 30.639 31.823 -0.026 0.000 0.666 120 V HN 0.529 nan 8.190 nan 0.000 0.456 121 A N 0.023 122.840 122.820 -0.005 0.000 1.933 121 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 121 A C 2.418 180.007 177.584 0.008 0.000 1.175 121 A CA 2.045 54.090 52.037 0.012 0.000 0.628 121 A CB -0.708 18.307 19.000 0.025 0.000 0.814 121 A HN 0.562 nan 8.150 nan 0.000 0.444 122 A N -0.636 122.181 122.820 -0.004 0.000 1.898 122 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 122 A C 2.227 179.817 177.584 0.010 0.000 1.181 122 A CA 1.704 53.734 52.037 -0.011 0.000 0.620 122 A CB -0.869 18.122 19.000 -0.015 0.000 0.819 122 A HN 0.364 nan 8.150 nan 0.000 0.442 123 V N 0.176 120.088 119.914 -0.003 0.000 2.295 123 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 123 V C 2.425 178.521 176.094 0.003 0.000 1.049 123 V CA 2.355 64.641 62.300 -0.024 0.000 1.024 123 V CB -0.848 30.850 31.823 -0.209 0.000 0.648 123 V HN 0.652 nan 8.190 nan 0.000 0.447 124 E N -0.054 120.140 120.200 -0.009 0.000 2.077 124 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 124 E C 2.243 178.882 176.600 0.065 0.000 0.989 124 E CA 1.257 57.671 56.400 0.022 0.000 0.800 124 E CB -0.216 29.499 29.700 0.026 0.000 0.746 124 E HN 0.491 nan 8.360 nan 0.000 0.452 125 L N 0.647 121.903 121.223 0.054 0.000 2.046 125 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 125 L C 2.624 179.542 176.870 0.080 0.000 1.077 125 L CA 1.005 55.879 54.840 0.056 0.000 0.747 125 L CB -0.513 41.505 42.059 -0.068 0.000 0.896 125 L HN 0.155 nan 8.230 nan 0.000 0.432 126 A N 0.267 123.116 122.820 0.049 0.000 1.892 126 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 126 A C 2.078 179.729 177.584 0.111 0.000 1.188 126 A CA 2.155 54.234 52.037 0.071 0.000 0.631 126 A CB -0.636 18.436 19.000 0.120 0.000 0.822 126 A HN 0.449 nan 8.150 nan 0.000 0.447 127 N N -0.322 118.462 118.700 0.139 0.000 2.120 127 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 127 N C 1.945 177.500 175.510 0.074 0.000 1.024 127 N CA 1.581 54.696 53.050 0.108 0.000 0.852 127 N CB -0.436 38.113 38.487 0.102 0.000 1.003 127 N HN 0.685 nan 8.380 nan 0.000 0.424 128 Q N -0.857 119.001 119.800 0.096 0.000 2.079 128 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 128 Q C 1.495 177.505 176.000 0.016 0.000 0.974 128 Q CA 1.067 56.908 55.803 0.062 0.000 0.840 128 Q CB -0.097 28.692 28.738 0.085 0.000 0.898 128 Q HN 0.306 nan 8.270 nan 0.000 0.430 129 F N -0.304 119.585 119.950 -0.101 0.000 2.335 129 F HA 0.002 4.529 4.527 -0.000 0.000 0.296 129 F C 0.686 176.438 175.800 -0.079 0.000 1.091 129 F CA 0.339 58.270 58.000 -0.115 0.000 1.399 129 F CB 0.687 39.585 39.000 -0.170 0.000 1.067 129 F HN -0.236 nan 8.300 nan 0.000 0.520 130 V N 1.823 121.804 119.914 0.112 0.000 2.326 130 V HA 0.190 4.310 4.120 -0.000 0.000 0.281 130 V C -1.585 174.496 176.094 -0.022 0.000 1.015 130 V CA -1.414 60.906 62.300 0.034 0.000 0.823 130 V CB 1.275 33.107 31.823 0.014 0.000 1.009 130 V HN -0.086 nan 8.190 nan 0.000 0.436 131 P HA -0.139 nan 4.420 nan 0.000 0.216 131 P C 0.548 177.790 177.300 -0.096 0.000 1.153 131 P CA 1.038 64.106 63.100 -0.053 0.000 0.858 131 P CB 0.461 32.137 31.700 -0.041 0.000 0.789 132 E N -0.627 119.506 120.200 -0.112 0.000 2.103 132 E HA 0.298 4.648 4.350 -0.000 0.000 0.254 132 E C -1.406 174.989 176.600 -0.342 0.000 0.940 132 E CA -0.566 55.708 56.400 -0.210 0.000 0.771 132 E CB 0.026 29.684 29.700 -0.069 0.000 1.153 132 E HN -0.003 nan 8.360 nan 0.000 0.428 133 C N 5.281 124.267 119.300 -0.524 0.000 2.441 133 C HA 0.617 5.077 4.460 -0.000 0.000 0.318 133 C C -1.387 173.173 174.990 -0.717 0.000 1.222 133 C CA -0.417 58.321 59.018 -0.467 0.000 1.474 133 C CB -0.008 27.592 27.740 -0.233 0.000 2.125 133 C HN 0.703 nan 8.230 nan 0.000 0.479 134 Y N 2.733 122.884 120.300 -0.248 0.000 2.536 134 Y HA 0.594 5.144 4.550 -0.000 0.000 0.347 134 Y C 0.008 175.693 175.900 -0.358 0.000 1.000 134 Y CA -0.646 57.374 58.100 -0.134 0.000 1.051 134 Y CB 1.321 39.751 38.460 -0.050 0.000 1.259 134 Y HN 0.703 nan 8.280 nan 0.000 0.468 135 H N 1.540 120.849 119.070 0.399 0.000 2.679 135 H HA 0.578 5.134 4.556 -0.000 0.000 0.360 135 H C -1.520 173.972 175.328 0.273 0.000 1.105 135 H CA -0.777 55.416 56.048 0.241 0.000 1.196 135 H CB 2.195 32.023 29.762 0.111 0.000 1.636 135 H HN 0.495 nan 8.280 nan 0.000 0.531 136 L N 4.822 126.229 121.223 0.306 0.000 2.457 136 L HA 0.447 4.787 4.340 -0.000 0.000 0.252 136 L C -2.854 174.080 176.870 0.105 0.000 1.132 136 L CA -1.785 53.195 54.840 0.233 0.000 0.938 136 L CB 0.741 42.992 42.059 0.319 0.000 1.246 136 L HN 0.398 nan 8.230 nan 0.000 0.476 137 P HA 0.263 nan 4.420 nan 0.000 0.271 137 P C -0.795 176.528 177.300 0.038 0.000 1.216 137 P CA 0.327 63.435 63.100 0.014 0.000 0.771 137 P CB 0.759 32.471 31.700 0.020 0.000 0.864 138 I N 2.269 122.832 120.570 -0.011 0.000 2.411 138 I HA 0.429 4.599 4.170 -0.000 0.000 0.284 138 I C 0.226 176.418 176.117 0.125 0.000 1.012 138 I CA -0.140 61.211 61.300 0.084 0.000 1.119 138 I CB 1.827 39.906 38.000 0.132 0.000 1.261 138 I HN 0.248 nan 8.210 nan 0.000 0.448 139 T N 3.940 118.545 114.554 0.086 0.000 2.889 139 T HA 0.294 4.644 4.350 -0.000 0.000 0.315 139 T C -0.023 174.646 174.700 -0.051 0.000 1.291 139 T CA -0.338 61.779 62.100 0.029 0.000 1.028 139 T CB 1.371 70.252 68.868 0.021 0.000 1.235 139 T HN 0.634 nan 8.240 nan 0.000 0.491 140 C N 2.887 122.123 119.300 -0.107 0.000 2.906 140 C HA 0.478 4.938 4.460 -0.000 0.000 0.274 140 C C 0.624 175.429 174.990 -0.307 0.000 1.257 140 C CA -0.477 58.452 59.018 -0.149 0.000 1.695 140 C CB -1.597 26.099 27.740 -0.073 0.000 1.958 140 C HN 0.734 nan 8.230 nan 0.000 0.619 141 N N 0.965 119.447 118.700 -0.362 0.000 2.540 141 N HA 0.097 4.837 4.740 -0.000 0.000 0.275 141 N C 0.671 176.013 175.510 -0.280 0.000 1.053 141 N CA -0.063 52.737 53.050 -0.416 0.000 0.876 141 N CB 0.687 38.820 38.487 -0.590 0.000 1.284 141 N HN 0.139 nan 8.380 nan 0.000 0.518 142 E N 3.068 123.092 120.200 -0.293 0.000 2.204 142 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 142 E C 0.991 177.535 176.600 -0.093 0.000 0.990 142 E CA 0.973 57.161 56.400 -0.353 0.000 0.821 142 E CB 0.235 29.752 29.700 -0.305 0.000 0.750 142 E HN 0.674 nan 8.360 nan 0.000 0.477 143 A N 0.984 123.764 122.820 -0.065 0.000 1.930 143 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 143 A C 1.613 179.205 177.584 0.013 0.000 1.175 143 A CA 1.093 53.125 52.037 -0.008 0.000 0.627 143 A CB -0.895 18.103 19.000 -0.004 0.000 0.815 143 A HN 0.303 nan 8.150 nan 0.000 0.443 144 G N -2.268 106.527 108.800 -0.007 0.000 2.699 144 G HA2 0.373 4.333 3.960 -0.000 0.000 0.246 144 G HA3 0.373 4.333 3.960 -0.000 0.000 0.246 144 G C 1.114 176.031 174.900 0.028 0.000 1.219 144 G CA 0.145 45.246 45.100 0.002 0.000 0.866 144 G HN 0.685 nan 8.290 nan 0.000 0.572 145 A N 0.309 123.131 122.820 0.002 0.000 1.898 145 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 145 A C 2.474 180.042 177.584 -0.026 0.000 1.181 145 A CA 1.258 53.286 52.037 -0.015 0.000 0.620 145 A CB -0.466 18.519 19.000 -0.025 0.000 0.819 145 A HN 0.568 nan 8.150 nan 0.000 0.442 146 L N -2.048 119.167 121.223 -0.014 0.000 1.990 146 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 146 L C 2.623 179.486 176.870 -0.012 0.000 1.072 146 L CA 2.228 57.054 54.840 -0.022 0.000 0.755 146 L CB -0.755 41.307 42.059 0.005 0.000 0.889 146 L HN 0.563 nan 8.230 nan 0.000 0.432 147 Y N 0.549 120.797 120.300 -0.086 0.000 2.128 147 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 147 Y C 2.854 178.692 175.900 -0.102 0.000 1.154 147 Y CA 1.668 59.710 58.100 -0.097 0.000 1.149 147 Y CB -0.171 38.233 38.460 -0.093 0.000 0.976 147 Y HN 0.192 nan 8.280 nan 0.000 0.505 148 Q N -0.118 119.626 119.800 -0.093 0.000 2.096 148 Q HA -0.119 4.221 4.340 -0.000 0.000 0.197 148 Q C 1.828 177.719 176.000 -0.181 0.000 0.964 148 Q CA 1.265 56.975 55.803 -0.155 0.000 0.838 148 Q CB -0.525 28.188 28.738 -0.042 0.000 0.906 148 Q HN 0.546 nan 8.270 nan 0.000 0.444 149 N N 1.355 119.971 118.700 -0.139 0.000 2.205 149 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 149 N C 1.643 177.052 175.510 -0.167 0.000 1.015 149 N CA 1.371 54.340 53.050 -0.134 0.000 0.862 149 N CB -0.410 38.001 38.487 -0.127 0.000 0.986 149 N HN 0.230 nan 8.380 nan 0.000 0.429 150 A N 1.197 123.887 122.820 -0.216 0.000 1.873 150 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 150 A C 2.314 179.731 177.584 -0.277 0.000 1.186 150 A CA 0.947 52.848 52.037 -0.227 0.000 0.616 150 A CB -0.720 18.131 19.000 -0.248 0.000 0.823 150 A HN 0.200 nan 8.150 nan 0.000 0.442 151 I N 0.156 120.487 120.570 -0.398 0.000 2.226 151 I HA -0.285 3.884 4.170 -0.000 0.000 0.245 151 I C 2.188 178.170 176.117 -0.225 0.000 1.100 151 I CA 1.593 62.660 61.300 -0.389 0.000 1.374 151 I CB -0.521 37.206 38.000 -0.454 0.000 1.057 151 I HN 0.325 nan 8.210 nan 0.000 0.413 152 N N 0.705 119.299 118.700 -0.177 0.000 2.062 152 N HA -0.101 4.639 4.740 -0.000 0.000 0.191 152 N C 0.965 176.431 175.510 -0.073 0.000 1.042 152 N CA 1.093 54.079 53.050 -0.107 0.000 0.845 152 N CB -0.521 37.913 38.487 -0.089 0.000 1.024 152 N HN 0.338 nan 8.380 nan 0.000 0.424 153 S N 0.550 116.209 115.700 -0.068 0.000 2.558 153 S HA -0.002 4.468 4.470 -0.000 0.000 0.288 153 S C 0.168 174.776 174.600 0.013 0.000 1.318 153 S CA -0.253 57.935 58.200 -0.020 0.000 1.056 153 S CB 0.633 63.828 63.200 -0.009 0.000 0.853 153 S HN 0.171 nan 8.310 nan 0.000 0.505 154 D N 1.042 121.476 120.400 0.056 0.000 2.347 154 D HA -0.022 4.618 4.640 -0.000 0.000 0.213 154 D C 1.403 177.833 176.300 0.216 0.000 0.985 154 D CA 0.691 54.755 54.000 0.107 0.000 0.879 154 D CB -0.125 40.733 40.800 0.096 0.000 0.919 154 D HN 0.772 nan 8.370 nan 0.000 0.526 155 N N 0.632 119.465 118.700 0.222 0.000 2.336 155 N HA 0.080 4.820 4.740 -0.000 0.000 0.189 155 N C -0.282 175.529 175.510 0.502 0.000 1.113 155 N CA -0.143 53.131 53.050 0.374 0.000 0.858 155 N CB 0.258 38.853 38.487 0.179 0.000 0.970 155 N HN 0.003 nan 8.380 nan 0.000 0.471 156 A N 0.004 122.985 122.820 0.268 0.000 2.374 156 A HA 0.686 5.006 4.320 -0.000 0.000 0.317 156 A C -1.780 175.615 177.584 -0.314 0.000 1.094 156 A CA -0.779 51.317 52.037 0.099 0.000 0.765 156 A CB 1.111 20.138 19.000 0.044 0.000 1.268 156 A HN 0.253 nan 8.150 nan 0.000 0.438 157 F N 1.981 121.463 119.950 -0.779 0.000 2.499 157 F HA 0.642 5.169 4.527 -0.000 0.000 0.333 157 F C 0.178 175.755 175.800 -0.371 0.000 1.138 157 F CA -0.301 57.228 58.000 -0.785 0.000 0.945 157 F CB 1.341 39.513 39.000 -1.380 0.000 1.181 157 F HN 0.798 nan 8.300 nan 0.000 0.435 158 A N 5.751 128.316 122.820 -0.424 0.000 2.303 158 A HA 0.735 5.055 4.320 -0.000 0.000 0.317 158 A C -1.899 175.697 177.584 0.020 0.000 1.149 158 A CA -0.640 51.312 52.037 -0.143 0.000 0.822 158 A CB 1.333 20.169 19.000 -0.274 0.000 1.131 158 A HN 0.770 nan 8.150 nan 0.000 0.493 159 L N 2.367 123.704 121.223 0.189 0.000 2.349 159 L HA 0.631 4.971 4.340 -0.000 0.000 0.278 159 L C -0.762 176.188 176.870 0.134 0.000 0.996 159 L CA -0.396 54.560 54.840 0.195 0.000 0.825 159 L CB 1.353 43.532 42.059 0.200 0.000 1.243 159 L HN 0.731 nan 8.230 nan 0.000 0.412 163 A N 1.574 124.366 122.820 -0.046 0.000 1.948 163 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 163 A C 1.644 179.221 177.584 -0.011 0.000 1.177 163 A CA 2.162 54.183 52.037 -0.027 0.000 0.636 163 A CB -0.491 18.493 19.000 -0.027 0.000 0.815 163 A HN 0.751 nan 8.150 nan 0.000 0.449 164 E N 0.526 120.684 120.200 -0.070 0.000 2.409 164 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 164 E C 1.435 178.023 176.600 -0.019 0.000 1.024 164 E CA 1.600 57.940 56.400 -0.101 0.000 0.861 164 E CB -1.151 28.345 29.700 -0.340 0.000 0.788 164 E HN 0.652 nan 8.360 nan 0.000 0.521 165 T N -2.276 112.282 114.554 0.007 0.000 3.129 165 T HA -0.057 4.293 4.350 -0.000 0.000 0.251 165 T C 0.801 175.595 174.700 0.156 0.000 1.117 165 T CA -0.130 62.041 62.100 0.119 0.000 1.034 165 T CB -0.910 68.018 68.868 0.101 0.000 0.968 165 T HN 0.358 nan 8.240 nan 0.000 0.526 166 H N 2.206 121.275 119.070 -0.001 0.000 3.198 166 H HA 0.145 4.701 4.556 -0.000 0.000 0.255 166 H C -0.726 174.578 175.328 -0.041 0.000 1.729 166 H CA -1.064 54.966 56.048 -0.030 0.000 1.495 166 H CB -0.336 29.390 29.762 -0.060 0.000 1.807 166 H HN 0.243 nan 8.280 nan 0.000 0.554 167 D N 3.155 123.625 120.400 0.118 0.000 2.493 167 D HA -0.056 4.584 4.640 -0.000 0.000 0.240 167 D C 1.136 177.359 176.300 -0.129 0.000 1.142 167 D CA 0.292 54.303 54.000 0.018 0.000 0.872 167 D CB 0.911 41.741 40.800 0.050 0.000 1.173 167 D HN 0.659 nan 8.370 nan 0.000 0.467 168 R N 1.565 121.909 120.500 -0.260 0.000 2.161 168 R HA 0.079 4.419 4.340 -0.000 0.000 0.213 168 R C 1.338 177.543 176.300 -0.158 0.000 1.055 168 R CA 0.124 55.978 56.100 -0.410 0.000 0.996 168 R CB 0.072 29.763 30.300 -1.014 0.000 0.901 168 R HN 0.362 nan 8.270 nan 0.000 0.456 169 G N 0.588 109.392 108.800 0.006 0.000 2.353 169 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.239 169 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.239 169 G C 0.343 175.316 174.900 0.122 0.000 1.295 169 G CA -0.369 44.808 45.100 0.128 0.000 0.884 169 G HN 0.131 nan 8.290 nan 0.000 0.537 170 F N 3.039 123.010 119.950 0.034 0.000 2.063 170 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 170 F C 1.931 177.748 175.800 0.028 0.000 1.105 170 F CA 1.584 59.600 58.000 0.026 0.000 1.215 170 F CB -0.389 38.632 39.000 0.034 0.000 0.972 170 F HN 0.571 nan 8.300 nan 0.000 0.483 174 S N 2.528 118.326 115.700 0.163 0.000 2.419 174 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 174 S C 2.259 177.006 174.600 0.245 0.000 1.016 174 S CA 1.977 60.340 58.200 0.271 0.000 0.974 174 S CB -1.085 62.349 63.200 0.389 0.000 0.786 174 S HN 1.091 nan 8.310 nan 0.000 0.492 175 S N 2.868 118.665 115.700 0.160 0.000 2.348 175 S HA -0.074 4.396 4.470 -0.000 0.000 0.221 175 S C 1.932 176.578 174.600 0.077 0.000 1.033 175 S CA 0.975 59.241 58.200 0.111 0.000 1.010 175 S CB -0.984 62.258 63.200 0.071 0.000 0.891 175 S HN 0.520 nan 8.310 nan 0.000 0.442 176 I N 3.609 124.199 120.570 0.034 0.000 2.179 176 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 176 I C 2.546 178.646 176.117 -0.029 0.000 1.088 176 I CA 2.466 63.737 61.300 -0.049 0.000 1.357 176 I CB -1.742 36.203 38.000 -0.091 0.000 1.051 176 I HN 0.627 nan 8.210 nan 0.000 0.409 177 T N -1.278 113.341 114.554 0.108 0.000 2.777 177 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 177 T C 1.326 176.139 174.700 0.189 0.000 1.040 177 T CA 1.062 63.270 62.100 0.180 0.000 1.141 177 T CB -1.278 67.906 68.868 0.527 0.000 0.868 177 T HN 0.344 nan 8.240 nan 0.000 0.444 182 S N -0.361 115.255 115.700 -0.140 0.000 2.356 182 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 182 S C 1.871 176.495 174.600 0.040 0.000 1.032 182 S CA 1.581 59.755 58.200 -0.044 0.000 1.005 182 S CB -0.766 62.460 63.200 0.045 0.000 0.867 182 S HN 0.845 nan 8.310 nan 0.000 0.449 183 C N 1.760 121.162 119.300 0.170 0.000 2.413 183 C HA -0.019 4.441 4.460 -0.000 0.000 0.276 183 C C 2.490 177.645 174.990 0.275 0.000 1.236 183 C CA 0.670 59.881 59.018 0.321 0.000 1.735 183 C CB -1.616 26.421 27.740 0.495 0.000 2.031 183 C HN 0.562 nan 8.230 nan 0.000 0.474 184 L N 0.982 122.280 121.223 0.125 0.000 2.042 184 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 184 L C 2.926 179.821 176.870 0.041 0.000 1.076 184 L CA 1.837 56.728 54.840 0.085 0.000 0.749 184 L CB -0.694 41.330 42.059 -0.058 0.000 0.893 184 L HN 0.448 nan 8.230 nan 0.000 0.432 185 A N -0.736 122.039 122.820 -0.075 0.000 1.969 185 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 185 A C 2.323 179.862 177.584 -0.075 0.000 1.169 185 A CA 1.386 53.365 52.037 -0.097 0.000 0.635 185 A CB -0.641 18.260 19.000 -0.166 0.000 0.810 185 A HN 0.194 nan 8.150 nan 0.000 0.445 186 V N -1.551 118.301 119.914 -0.103 0.000 2.295 186 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 186 V C 2.097 177.950 176.094 -0.402 0.000 1.049 186 V CA 2.027 64.139 62.300 -0.314 0.000 1.024 186 V CB -0.778 30.753 31.823 -0.487 0.000 0.648 186 V HN 0.596 nan 8.190 nan 0.000 0.447 187 F N -0.416 119.577 119.950 0.072 0.000 2.714 187 F HA 0.487 5.014 4.527 -0.000 0.000 0.294 187 F C 1.305 177.154 175.800 0.081 0.000 1.120 187 F CA 0.675 58.733 58.000 0.097 0.000 1.398 187 F CB 0.074 39.153 39.000 0.132 0.000 1.120 187 F HN 0.089 nan 8.300 nan 0.000 0.589 188 A N 0.444 123.387 122.820 0.205 0.000 3.176 188 A HA 0.382 4.702 4.320 -0.000 0.000 0.265 188 A C -1.789 175.875 177.584 0.132 0.000 0.936 188 A CA -0.722 51.434 52.037 0.199 0.000 1.033 188 A CB -0.399 18.720 19.000 0.199 0.000 1.158 188 A HN -0.064 nan 8.150 nan 0.000 0.485 189 P HA -0.190 nan 4.420 nan 0.000 0.222 189 P C 1.128 178.462 177.300 0.057 0.000 1.147 189 P CA 1.258 64.379 63.100 0.035 0.000 0.790 189 P CB 0.230 31.932 31.700 0.004 0.000 0.780 190 E N -0.046 120.211 120.200 0.095 0.000 2.268 190 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 190 E C 0.961 177.631 176.600 0.117 0.000 0.995 190 E CA 1.412 57.873 56.400 0.102 0.000 0.836 190 E CB -1.219 28.552 29.700 0.118 0.000 0.763 190 E HN 0.179 nan 8.360 nan 0.000 0.491 191 T N 0.429 115.063 114.554 0.134 0.000 3.085 191 T HA 0.241 4.591 4.350 -0.000 0.000 0.241 191 T C 0.699 175.427 174.700 0.045 0.000 0.988 191 T CA -0.009 62.162 62.100 0.119 0.000 1.117 191 T CB 0.493 69.472 68.868 0.185 0.000 0.978 191 T HN 0.025 nan 8.240 nan 0.000 0.454 192 I N 4.300 124.886 120.570 0.026 0.000 2.359 192 I HA 0.485 4.655 4.170 -0.000 0.000 0.284 192 I C -0.703 175.381 176.117 -0.054 0.000 1.018 192 I CA -0.745 60.530 61.300 -0.041 0.000 1.173 192 I CB 0.173 38.100 38.000 -0.123 0.000 1.326 192 I HN 0.409 nan 8.210 nan 0.000 0.462 193 N N 2.289 120.975 118.700 -0.025 0.000 3.039 193 N HA 0.210 4.950 4.740 -0.000 0.000 0.257 193 N C 0.466 175.987 175.510 0.017 0.000 1.497 193 N CA -0.530 52.507 53.050 -0.021 0.000 0.861 193 N CB 0.636 39.125 38.487 0.003 0.000 1.479 193 N HN 0.180 nan 8.380 nan 0.000 0.547 194 S N -1.701 114.009 115.700 0.017 0.000 2.469 194 S HA -0.148 4.322 4.470 -0.000 0.000 0.238 194 S C 0.977 175.621 174.600 0.073 0.000 0.998 194 S CA 0.777 59.007 58.200 0.051 0.000 0.957 194 S CB -0.366 62.857 63.200 0.037 0.000 0.764 194 S HN 0.521 nan 8.310 nan 0.000 0.514 195 Q N 1.524 121.358 119.800 0.057 0.000 2.084 195 Q HA 0.007 4.347 4.340 -0.000 0.000 0.194 195 Q C 2.764 178.796 176.000 0.052 0.000 0.969 195 Q CA 2.057 57.893 55.803 0.055 0.000 0.829 195 Q CB -1.356 27.406 28.738 0.041 0.000 0.904 195 Q HN 0.841 nan 8.270 nan 0.000 0.464 196 T N -1.072 113.507 114.554 0.041 0.000 2.788 196 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 196 T C 1.697 176.384 174.700 -0.021 0.000 1.044 196 T CA 0.973 63.078 62.100 0.009 0.000 1.139 196 T CB -0.493 68.375 68.868 0.000 0.000 0.867 196 T HN 0.081 nan 8.240 nan 0.000 0.454 197 F N 2.038 121.896 119.950 -0.155 0.000 2.502 197 F HA 0.312 4.839 4.527 -0.000 0.000 0.298 197 F C 2.441 178.163 175.800 -0.129 0.000 1.111 197 F CA -0.169 57.694 58.000 -0.227 0.000 1.445 197 F CB -0.203 38.640 39.000 -0.262 0.000 1.081 197 F HN 0.021 nan 8.300 nan 0.000 0.558 198 R N 0.119 120.639 120.500 0.034 0.000 2.127 198 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 198 R C 1.694 178.007 176.300 0.021 0.000 1.134 198 R CA 1.589 57.733 56.100 0.073 0.000 0.975 198 R CB -0.475 29.912 30.300 0.145 0.000 0.865 198 R HN 0.266 nan 8.270 nan 0.000 0.447 199 D N -0.025 120.346 120.400 -0.048 0.000 2.144 199 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 199 D C 1.937 178.229 176.300 -0.013 0.000 0.984 199 D CA 1.091 55.093 54.000 0.003 0.000 0.834 199 D CB -0.137 40.681 40.800 0.030 0.000 0.955 199 D HN 0.053 nan 8.370 nan 0.000 0.465 200 V N 1.588 121.247 119.914 -0.424 0.000 2.307 200 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 200 V C 2.617 178.550 176.094 -0.268 0.000 1.045 200 V CA 1.687 63.642 62.300 -0.575 0.000 1.024 200 V CB -0.893 29.928 31.823 -1.670 0.000 0.651 200 V HN 0.164 nan 8.190 nan 0.000 0.449 201 A N 0.191 122.825 122.820 -0.309 0.000 1.883 201 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 201 A C 1.981 179.579 177.584 0.023 0.000 1.186 201 A CA 2.293 54.245 52.037 -0.140 0.000 0.624 201 A CB -0.768 17.954 19.000 -0.462 0.000 0.822 201 A HN 0.541 nan 8.150 nan 0.000 0.444 202 D N -0.992 119.514 120.400 0.176 0.000 2.123 202 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 202 D C 2.103 178.474 176.300 0.118 0.000 0.992 202 D CA 1.389 55.526 54.000 0.228 0.000 0.833 202 D CB -0.331 40.563 40.800 0.157 0.000 0.954 202 D HN 0.505 nan 8.370 nan 0.000 0.455 203 R N 0.003 120.562 120.500 0.098 0.000 2.075 203 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 203 R C 2.194 178.512 176.300 0.030 0.000 1.126 203 R CA 1.143 57.273 56.100 0.049 0.000 0.963 203 R CB -0.321 30.003 30.300 0.039 0.000 0.858 203 R HN 0.190 nan 8.270 nan 0.000 0.435 204 C N 0.289 119.628 119.300 0.065 0.000 2.440 204 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 204 C C 2.587 177.566 174.990 -0.018 0.000 1.295 204 C CA 0.584 59.626 59.018 0.041 0.000 1.738 204 C CB -0.603 27.255 27.740 0.196 0.000 1.987 204 C HN 0.560 nan 8.230 nan 0.000 0.492 205 Q N 1.661 121.465 119.800 0.008 0.000 2.084 205 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 205 Q C 2.185 178.201 176.000 0.027 0.000 0.978 205 Q CA 2.285 58.108 55.803 0.033 0.000 0.844 205 Q CB -0.431 28.394 28.738 0.145 0.000 0.898 205 Q HN 0.594 nan 8.270 nan 0.000 0.426 206 A N 0.074 122.910 122.820 0.027 0.000 1.933 206 A HA -0.144 4.175 4.320 -0.000 0.000 0.218 206 A C 2.110 179.697 177.584 0.005 0.000 1.175 206 A CA 1.456 53.503 52.037 0.017 0.000 0.628 206 A CB -0.726 18.283 19.000 0.014 0.000 0.814 206 A HN 0.491 nan 8.150 nan 0.000 0.444 207 I N -0.340 120.212 120.570 -0.031 0.000 2.142 207 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 207 I C 2.426 178.496 176.117 -0.078 0.000 1.078 207 I CA 1.265 62.504 61.300 -0.101 0.000 1.343 207 I CB -0.365 37.458 38.000 -0.295 0.000 1.046 207 I HN 0.303 nan 8.210 nan 0.000 0.405 208 L N -0.102 121.096 121.223 -0.041 0.000 2.012 208 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 208 L C 2.659 179.611 176.870 0.136 0.000 1.073 208 L CA 1.698 56.588 54.840 0.084 0.000 0.748 208 L CB -1.081 41.033 42.059 0.092 0.000 0.891 208 L HN 0.273 nan 8.230 nan 0.000 0.431 209 T N -0.598 113.992 114.554 0.061 0.000 2.720 209 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 209 T C 2.086 176.821 174.700 0.058 0.000 1.037 209 T CA 1.726 63.851 62.100 0.042 0.000 1.144 209 T CB -0.307 68.574 68.868 0.021 0.000 0.864 209 T HN 0.559 nan 8.240 nan 0.000 0.444 210 S N 1.477 117.215 115.700 0.064 0.000 2.442 210 S HA 0.019 4.489 4.470 -0.000 0.000 0.236 210 S C 1.837 176.505 174.600 0.113 0.000 1.007 210 S CA 0.736 58.983 58.200 0.078 0.000 0.965 210 S CB -0.686 62.564 63.200 0.084 0.000 0.773 210 S HN 0.504 nan 8.310 nan 0.000 0.504 211 L N 1.151 122.468 121.223 0.156 0.000 2.591 211 L HA 0.293 4.633 4.340 -0.000 0.000 0.228 211 L C 1.964 178.996 176.870 0.270 0.000 1.133 211 L CA 0.122 55.104 54.840 0.236 0.000 0.880 211 L CB -1.268 40.949 42.059 0.262 0.000 1.033 211 L HN 0.609 nan 8.230 nan 0.000 0.450 212 G N 2.185 111.068 108.800 0.138 0.000 2.611 212 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.301 212 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.301 212 G C 0.517 175.348 174.900 -0.115 0.000 1.233 212 G CA 0.604 45.719 45.100 0.025 0.000 0.993 212 G HN 0.545 nan 8.290 nan 0.000 0.553 213 D N 0.072 120.413 120.400 -0.098 0.000 2.336 213 D HA 0.244 4.884 4.640 -0.000 0.000 0.229 213 D C 1.320 177.547 176.300 -0.122 0.000 1.061 213 D CA 0.840 54.702 54.000 -0.231 0.000 0.875 213 D CB -0.184 40.547 40.800 -0.114 0.000 0.904 213 D HN 0.753 nan 8.370 nan 0.000 0.525 214 F N -0.356 119.614 119.950 0.034 0.000 2.656 214 F HA -0.294 4.233 4.527 -0.000 0.000 0.381 214 F C 1.917 177.772 175.800 0.092 0.000 0.603 214 F CA 0.447 58.474 58.000 0.046 0.000 1.335 214 F CB -2.523 36.497 39.000 0.032 0.000 1.836 214 F HN 0.235 nan 8.300 nan 0.000 0.290 215 S N -0.182 115.674 115.700 0.261 0.000 2.447 215 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 215 S C 1.367 176.162 174.600 0.324 0.000 1.006 215 S CA 1.269 59.619 58.200 0.251 0.000 0.957 215 S CB -0.158 63.135 63.200 0.156 0.000 0.773 215 S HN 0.511 nan 8.310 nan 0.000 0.507 216 E N 1.174 121.524 120.200 0.251 0.000 2.511 216 E HA 0.161 4.511 4.350 -0.000 0.000 0.196 216 E C 1.489 178.128 176.600 0.065 0.000 1.066 216 E CA 0.578 57.114 56.400 0.227 0.000 0.871 216 E CB -0.614 29.174 29.700 0.146 0.000 0.863 216 E HN 0.736 nan 8.360 nan 0.000 0.520 217 G N 0.780 109.579 108.800 -0.003 0.000 2.159 217 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.256 217 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.256 217 G C 0.994 175.805 174.900 -0.147 0.000 0.977 217 G CA 0.441 45.327 45.100 -0.358 0.000 0.652 217 G HN 0.198 nan 8.290 nan 0.000 0.531 218 V N -2.447 117.433 119.914 -0.058 0.000 0.550 218 V HA -0.428 3.692 4.120 -0.000 0.000 0.092 218 V C 1.798 177.890 176.094 -0.004 0.000 2.065 218 V CA 3.151 65.397 62.300 -0.090 0.000 3.496 218 V CB -1.718 29.924 31.823 -0.302 0.000 0.788 218 V HN 0.810 nan 8.190 nan 0.000 0.820 219 F N 2.191 122.191 119.950 0.084 0.000 2.721 219 F HA 0.600 5.127 4.527 -0.000 0.000 0.301 219 F C 1.416 177.310 175.800 0.156 0.000 1.096 219 F CA 0.941 58.917 58.000 -0.040 0.000 1.308 219 F CB 0.397 39.109 39.000 -0.480 0.000 1.086 219 F HN 0.936 nan 8.300 nan 0.000 0.587 220 G N -0.327 108.608 108.800 0.226 0.000 2.549 220 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.404 220 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.404 220 G C -1.656 173.172 174.900 -0.119 0.000 1.292 220 G CA -1.178 43.947 45.100 0.041 0.000 0.935 220 G HN -0.001 nan 8.290 nan 0.000 0.512 221 Y N 0.020 120.340 120.300 0.033 0.000 2.409 221 Y HA 0.793 5.343 4.550 -0.000 0.000 0.343 221 Y C 0.695 176.290 175.900 -0.509 0.000 0.973 221 Y CA 0.164 58.119 58.100 -0.242 0.000 1.064 221 Y CB 2.218 40.409 38.460 -0.448 0.000 1.207 221 Y HN 1.596 nan 8.280 nan 0.000 0.452 222 A N 2.637 124.971 122.820 -0.810 0.000 2.597 222 A HA 0.593 4.913 4.320 -0.000 0.000 0.292 222 A C -2.885 174.175 177.584 -0.872 0.000 1.057 222 A CA -1.450 50.057 52.037 -0.883 0.000 0.674 222 A CB 1.160 19.480 19.000 -1.133 0.000 1.278 222 A HN 0.436 nan 8.150 nan 0.000 0.416 223 P HA 0.215 nan 4.420 nan 0.000 0.226 223 P C -0.646 176.614 177.300 -0.068 0.000 1.758 223 P CA -0.126 62.858 63.100 -0.194 0.000 0.896 223 P CB -1.117 30.538 31.700 -0.076 0.000 1.784 224 W N 0.626 121.991 121.300 0.109 0.000 2.158 224 W HA 0.326 4.986 4.660 -0.000 0.000 0.339 224 W C 0.773 177.358 176.519 0.110 0.000 1.294 224 W CA -0.725 56.680 57.345 0.100 0.000 1.231 224 W CB 0.022 29.546 29.460 0.106 0.000 1.143 224 W HN -0.172 nan 8.180 nan 0.000 0.571 225 K N 1.472 122.089 120.400 0.362 0.000 2.412 225 K HA 0.241 4.561 4.320 -0.000 0.000 0.202 225 K C 0.139 176.893 176.600 0.257 0.000 1.102 225 K CA 0.076 56.524 56.287 0.268 0.000 1.027 225 K CB 0.614 33.227 32.500 0.187 0.000 0.931 225 K HN 0.514 nan 8.250 nan 0.000 0.557 226 R N 0.227 120.882 120.500 0.258 0.000 2.673 226 R HA 0.530 4.870 4.340 -0.000 0.000 0.281 226 R C -1.122 175.260 176.300 0.137 0.000 0.991 226 R CA -0.566 55.693 56.100 0.264 0.000 0.896 226 R CB 2.515 32.990 30.300 0.291 0.000 1.201 226 R HN -0.045 nan 8.270 nan 0.000 0.457 227 I N 2.075 122.716 120.570 0.119 0.000 2.533 227 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 227 I C -1.435 174.671 176.117 -0.018 0.000 1.056 227 I CA -0.988 60.248 61.300 -0.107 0.000 1.057 227 I CB 2.028 39.903 38.000 -0.207 0.000 1.240 227 I HN 0.396 nan 8.210 nan 0.000 0.423 228 V N 8.001 127.778 119.914 -0.228 0.000 2.540 228 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 228 V C -1.625 174.169 176.094 -0.500 0.000 1.035 228 V CA -0.213 61.965 62.300 -0.203 0.000 0.873 228 V CB 1.732 33.423 31.823 -0.220 0.000 0.992 228 V HN 0.654 nan 8.190 nan 0.000 0.428 229 Y N 6.151 126.261 120.300 -0.317 0.000 2.360 229 Y HA 0.720 5.270 4.550 -0.000 0.000 0.337 229 Y C 0.078 175.653 175.900 -0.543 0.000 1.039 229 Y CA -0.619 57.160 58.100 -0.535 0.000 1.109 229 Y CB 1.849 40.006 38.460 -0.505 0.000 1.201 229 Y HN 0.486 nan 8.280 nan 0.000 0.458 230 L N 2.672 123.574 121.223 -0.534 0.000 2.386 230 L HA 0.908 5.248 4.340 -0.000 0.000 0.271 230 L C -0.080 176.555 176.870 -0.392 0.000 0.993 230 L CA -0.805 53.776 54.840 -0.430 0.000 0.819 230 L CB 2.319 44.096 42.059 -0.471 0.000 1.294 230 L HN 0.802 nan 8.230 nan 0.000 0.414 231 G N 0.678 109.355 108.800 -0.204 0.000 2.759 231 G HA2 0.503 4.463 3.960 -0.000 0.000 0.297 231 G HA3 0.503 4.463 3.960 -0.000 0.000 0.297 231 G C -1.378 173.502 174.900 -0.033 0.000 1.434 231 G CA -0.347 44.696 45.100 -0.094 0.000 0.980 231 G HN 0.403 nan 8.290 nan 0.000 0.531 232 S N 0.149 115.847 115.700 -0.003 0.000 2.584 232 S HA 0.692 5.162 4.470 -0.000 0.000 0.273 232 S C 1.227 175.843 174.600 0.026 0.000 1.311 232 S CA 0.838 59.044 58.200 0.011 0.000 1.034 232 S CB 1.085 64.298 63.200 0.022 0.000 0.939 232 S HN 2.149 nan 8.310 nan 0.000 0.513 233 G N 2.692 111.502 108.800 0.017 0.000 2.583 233 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.292 233 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.292 233 G C 1.042 175.961 174.900 0.032 0.000 1.203 233 G CA 0.200 45.317 45.100 0.028 0.000 0.987 233 G HN 1.206 nan 8.290 nan 0.000 0.554 234 G N -0.211 108.616 108.800 0.044 0.000 2.470 234 G HA2 0.132 4.092 3.960 -0.000 0.000 0.220 234 G HA3 0.132 4.092 3.960 -0.000 0.000 0.220 234 G C 1.870 176.778 174.900 0.014 0.000 1.121 234 G CA 1.278 46.395 45.100 0.029 0.000 0.766 234 G HN 0.768 nan 8.290 nan 0.000 0.553 235 L N -0.081 121.166 121.223 0.040 0.000 2.353 235 L HA -0.103 4.237 4.340 -0.000 0.000 0.220 235 L C 2.833 179.727 176.870 0.040 0.000 1.133 235 L CA 0.949 55.829 54.840 0.065 0.000 0.798 235 L CB -0.302 41.816 42.059 0.098 0.000 0.922 235 L HN 0.343 nan 8.230 nan 0.000 0.445 236 Q N 0.373 120.174 119.800 0.003 0.000 2.170 236 Q HA -0.170 4.170 4.340 -0.000 0.000 0.203 236 Q C 2.181 178.113 176.000 -0.113 0.000 0.976 236 Q CA 1.581 57.371 55.803 -0.022 0.000 0.858 236 Q CB -0.132 28.616 28.738 0.017 0.000 0.907 236 Q HN 0.528 nan 8.270 nan 0.000 0.433 237 G N 0.134 108.864 108.800 -0.118 0.000 2.422 237 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 237 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 237 G C 1.410 176.171 174.900 -0.232 0.000 1.146 237 G CA 0.768 45.742 45.100 -0.211 0.000 0.769 237 G HN 0.477 nan 8.290 nan 0.000 0.547 238 A N 1.187 123.948 122.820 -0.099 0.000 1.898 238 A HA 0.308 4.628 4.320 -0.000 0.000 0.216 238 A C 2.810 180.409 177.584 0.024 0.000 1.181 238 A CA 2.107 54.127 52.037 -0.029 0.000 0.620 238 A CB -0.749 18.279 19.000 0.047 0.000 0.819 238 A HN 0.735 nan 8.150 nan 0.000 0.442 239 A N -0.287 122.540 122.820 0.011 0.000 1.902 239 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 239 A C 2.250 179.673 177.584 -0.269 0.000 1.181 239 A CA 1.795 53.743 52.037 -0.148 0.000 0.623 239 A CB -0.491 18.421 19.000 -0.147 0.000 0.818 239 A HN 0.555 nan 8.150 nan 0.000 0.443 240 R N -0.472 119.720 120.500 -0.514 0.000 2.073 240 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 240 R C 2.201 178.011 176.300 -0.817 0.000 1.134 240 R CA 1.854 57.321 56.100 -1.054 0.000 0.952 240 R CB -0.230 29.082 30.300 -1.645 0.000 0.850 240 R HN 0.522 nan 8.270 nan 0.000 0.433 241 E N 0.231 120.065 120.200 -0.611 0.000 2.077 241 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 241 E C 1.740 178.263 176.600 -0.128 0.000 0.989 241 E CA 2.136 58.450 56.400 -0.143 0.000 0.800 241 E CB -0.195 29.514 29.700 0.015 0.000 0.746 241 E HN 0.236 nan 8.360 nan 0.000 0.452 242 S N 0.154 115.696 115.700 -0.264 0.000 2.368 242 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 242 S C 2.018 176.457 174.600 -0.270 0.000 1.030 242 S CA 1.061 58.992 58.200 -0.449 0.000 0.999 242 S CB -0.533 62.025 63.200 -1.071 0.000 0.844 242 S HN 0.526 nan 8.310 nan 0.000 0.459 243 A N 1.398 124.146 122.820 -0.119 0.000 1.877 243 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 243 A C 2.113 179.764 177.584 0.111 0.000 1.186 243 A CA 1.324 53.463 52.037 0.169 0.000 0.620 243 A CB -0.744 18.390 19.000 0.225 0.000 0.822 243 A HN 0.406 nan 8.150 nan 0.000 0.443 244 L N -0.342 120.912 121.223 0.052 0.000 2.083 244 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 244 L C 2.155 179.091 176.870 0.110 0.000 1.083 244 L CA 1.963 56.867 54.840 0.106 0.000 0.752 244 L CB -0.515 41.658 42.059 0.190 0.000 0.899 244 L HN 0.175 nan 8.230 nan 0.000 0.433 245 K N -0.618 119.836 120.400 0.091 0.000 2.032 245 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 245 K C 2.138 178.816 176.600 0.129 0.000 1.048 245 K CA 1.633 57.977 56.287 0.095 0.000 0.927 245 K CB -0.959 31.586 32.500 0.075 0.000 0.712 245 K HN 0.290 nan 8.250 nan 0.000 0.441 246 V N 1.583 121.599 119.914 0.169 0.000 2.287 246 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 246 V C 2.469 178.645 176.094 0.136 0.000 1.053 246 V CA 1.458 63.865 62.300 0.178 0.000 1.027 246 V CB -0.424 31.561 31.823 0.271 0.000 0.646 246 V HN 0.144 nan 8.190 nan 0.000 0.447 247 L N -0.117 121.182 121.223 0.128 0.000 2.017 247 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 247 L C 2.420 179.368 176.870 0.130 0.000 1.073 247 L CA 1.979 56.882 54.840 0.104 0.000 0.745 247 L CB -0.697 41.410 42.059 0.081 0.000 0.894 247 L HN 0.382 nan 8.230 nan 0.000 0.432 248 E N -0.881 119.422 120.200 0.171 0.000 2.031 248 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 248 E C 2.209 178.945 176.600 0.226 0.000 0.994 248 E CA 1.471 58.034 56.400 0.271 0.000 0.800 248 E CB -0.230 29.674 29.700 0.340 0.000 0.752 248 E HN 0.450 nan 8.360 nan 0.000 0.447 249 L N 0.537 121.869 121.223 0.181 0.000 2.313 249 L HA -0.051 4.289 4.340 -0.000 0.000 0.214 249 L C 2.368 179.295 176.870 0.095 0.000 1.119 249 L CA 1.162 56.088 54.840 0.143 0.000 0.809 249 L CB -0.294 41.834 42.059 0.117 0.000 0.933 249 L HN 0.254 nan 8.230 nan 0.000 0.449 250 T N -3.224 111.384 114.554 0.091 0.000 3.188 250 T HA 0.370 4.720 4.350 -0.000 0.000 0.250 250 T C 1.079 175.820 174.700 0.068 0.000 1.077 250 T CA 0.244 62.392 62.100 0.080 0.000 0.967 250 T CB 0.170 69.094 68.868 0.093 0.000 1.006 250 T HN 0.274 nan 8.240 nan 0.000 0.552 251 A N 0.358 123.215 122.820 0.061 0.000 2.704 251 A HA 0.094 4.414 4.320 -0.000 0.000 0.299 251 A C 1.826 179.439 177.584 0.048 0.000 1.507 251 A CA 1.007 53.067 52.037 0.038 0.000 0.776 251 A CB -2.274 16.733 19.000 0.011 0.000 1.027 251 A HN 2.173 nan 8.150 nan 0.000 0.475 252 G N -1.804 107.034 108.800 0.064 0.000 2.179 252 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 252 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 252 G C 0.883 175.822 174.900 0.064 0.000 0.977 252 G CA 1.144 46.278 45.100 0.058 0.000 0.641 252 G HN 0.851 nan 8.290 nan 0.000 0.533 253 K N -0.933 119.512 120.400 0.075 0.000 2.097 253 K HA 0.089 4.409 4.320 -0.000 0.000 0.205 253 K C 1.098 177.768 176.600 0.116 0.000 1.050 253 K CA 0.666 57.006 56.287 0.088 0.000 0.938 253 K CB -0.009 32.544 32.500 0.088 0.000 0.718 253 K HN 0.463 nan 8.250 nan 0.000 0.442 254 L N 1.567 122.868 121.223 0.129 0.000 2.255 254 L HA 0.270 4.610 4.340 -0.000 0.000 0.289 254 L C -0.635 176.295 176.870 0.099 0.000 1.046 254 L CA -0.496 54.439 54.840 0.158 0.000 0.816 254 L CB 0.645 42.823 42.059 0.198 0.000 1.197 254 L HN 0.032 nan 8.230 nan 0.000 0.427 255 A N 4.669 127.543 122.820 0.090 0.000 2.477 255 A HA 0.654 4.974 4.320 -0.000 0.000 0.246 255 A C 0.053 177.570 177.584 -0.111 0.000 1.078 255 A CA 0.325 52.341 52.037 -0.036 0.000 0.770 255 A CB -0.090 18.947 19.000 0.062 0.000 1.011 255 A HN 1.094 nan 8.150 nan 0.000 0.494 256 A N 1.878 124.482 122.820 -0.360 0.000 2.414 256 A HA 0.870 5.190 4.320 -0.000 0.000 0.306 256 A C -0.926 176.340 177.584 -0.529 0.000 1.054 256 A CA -0.445 51.461 52.037 -0.217 0.000 0.724 256 A CB 0.852 19.876 19.000 0.040 0.000 1.267 256 A HN 0.757 nan 8.150 nan 0.000 0.418 257 F N 0.024 120.029 119.950 0.093 0.000 2.613 257 F HA 0.722 5.249 4.527 -0.000 0.000 0.314 257 F C -0.438 175.401 175.800 0.066 0.000 1.075 257 F CA -0.479 57.536 58.000 0.026 0.000 0.945 257 F CB 2.056 41.040 39.000 -0.026 0.000 1.310 257 F HN 0.694 nan 8.300 nan 0.000 0.467 258 Y N -1.096 119.289 120.300 0.142 0.000 2.562 258 Y HA 0.849 5.399 4.550 -0.000 0.000 0.345 258 Y C -1.588 174.306 175.900 -0.010 0.000 1.045 258 Y CA -1.053 57.043 58.100 -0.006 0.000 1.028 258 Y CB 2.041 40.455 38.460 -0.077 0.000 1.297 258 Y HN 0.597 nan 8.280 nan 0.000 0.463 259 D N -0.154 120.258 120.400 0.021 0.000 2.738 259 D HA 0.278 4.918 4.640 -0.000 0.000 0.308 259 D C -1.417 174.873 176.300 -0.016 0.000 1.311 259 D CA -0.317 53.690 54.000 0.011 0.000 0.799 259 D CB 2.218 43.050 40.800 0.053 0.000 1.332 259 D HN 0.765 nan 8.370 nan 0.000 0.441 260 S N 0.107 115.819 115.700 0.020 0.000 2.586 260 S HA 0.489 4.959 4.470 -0.000 0.000 0.274 260 S C -1.967 172.638 174.600 0.008 0.000 1.281 260 S CA -0.763 57.436 58.200 -0.002 0.000 1.035 260 S CB 2.044 65.255 63.200 0.019 0.000 0.962 260 S HN 0.204 nan 8.310 nan 0.000 0.512 261 P HA -0.167 nan 4.420 nan 0.000 0.216 261 P C 1.814 179.184 177.300 0.116 0.000 1.157 261 P CA 2.231 65.343 63.100 0.021 0.000 0.880 261 P CB -0.338 31.367 31.700 0.008 0.000 0.791 262 T N -4.113 110.501 114.554 0.099 0.000 2.857 262 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 262 T C 2.171 176.992 174.700 0.202 0.000 1.048 262 T CA 1.340 63.522 62.100 0.135 0.000 1.139 262 T CB -1.674 67.240 68.868 0.077 0.000 0.874 262 T HN 0.087 nan 8.240 nan 0.000 0.455 263 G N 0.334 109.226 108.800 0.154 0.000 2.422 263 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 263 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 263 G C 1.233 176.273 174.900 0.233 0.000 1.146 263 G CA 0.463 45.663 45.100 0.165 0.000 0.769 263 G HN 0.435 nan 8.290 nan 0.000 0.547 264 F N 1.736 121.701 119.950 0.024 0.000 2.202 264 F HA -0.017 4.510 4.527 -0.000 0.000 0.301 264 F C 2.726 178.507 175.800 -0.032 0.000 1.082 264 F CA 1.071 59.054 58.000 -0.027 0.000 1.313 264 F CB -0.055 38.908 39.000 -0.061 0.000 1.024 264 F HN 0.027 nan 8.300 nan 0.000 0.495 265 R N -1.168 119.342 120.500 0.018 0.000 2.193 265 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 265 R C 0.432 176.563 176.300 -0.282 0.000 1.110 265 R CA 1.122 57.112 56.100 -0.183 0.000 0.988 265 R CB -0.660 29.524 30.300 -0.192 0.000 0.871 265 R HN 0.375 nan 8.270 nan 0.000 0.458 266 H N -0.861 118.154 119.070 -0.093 0.000 2.713 266 H HA 0.197 4.753 4.556 -0.000 0.000 0.294 266 H C 0.953 176.218 175.328 -0.104 0.000 1.366 266 H CA 0.535 56.536 56.048 -0.078 0.000 1.139 266 H CB 0.391 30.129 29.762 -0.039 0.000 1.487 266 H HN 0.433 nan 8.280 nan 0.000 0.504 267 G N 0.250 108.980 108.800 -0.116 0.000 2.799 267 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.200 267 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.200 267 G C -1.051 173.711 174.900 -0.230 0.000 1.206 267 G CA -0.222 44.798 45.100 -0.135 0.000 0.827 267 G HN 0.327 nan 8.290 nan 0.000 0.511 268 P HA 0.045 nan 4.420 nan 0.000 0.221 268 P C 1.448 178.320 177.300 -0.713 0.000 1.145 268 P CA 1.481 64.380 63.100 -0.335 0.000 0.795 268 P CB -0.090 31.535 31.700 -0.125 0.000 0.775 269 K N 0.474 120.234 120.400 -1.068 0.000 2.281 269 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 269 K C 1.925 178.194 176.600 -0.552 0.000 1.046 269 K CA 1.474 57.032 56.287 -1.216 0.000 0.938 269 K CB -0.248 31.738 32.500 -0.857 0.000 0.737 269 K HN 0.192 nan 8.250 nan 0.000 0.458 270 S N 1.009 116.474 115.700 -0.392 0.000 2.419 270 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 270 S C 1.918 176.383 174.600 -0.224 0.000 1.019 270 S CA 1.219 59.271 58.200 -0.247 0.000 0.982 270 S CB -0.656 62.431 63.200 -0.189 0.000 0.789 270 S HN 0.453 nan 8.310 nan 0.000 0.490 271 L N 0.690 121.740 121.223 -0.288 0.000 2.265 271 L HA 0.274 4.614 4.340 -0.000 0.000 0.215 271 L C 0.594 177.347 176.870 -0.195 0.000 1.117 271 L CA 0.345 55.007 54.840 -0.297 0.000 0.782 271 L CB -1.099 40.621 42.059 -0.565 0.000 0.914 271 L HN 0.099 nan 8.230 nan 0.000 0.441 272 V N 3.259 123.090 119.914 -0.139 0.000 2.485 272 V HA 0.234 4.354 4.120 -0.000 0.000 0.287 272 V C -0.099 175.965 176.094 -0.049 0.000 1.022 272 V CA 0.084 62.352 62.300 -0.054 0.000 1.067 272 V CB -0.166 31.655 31.823 -0.003 0.000 0.967 272 V HN 0.685 nan 8.190 nan 0.000 0.479 273 D N 2.714 123.103 120.400 -0.019 0.000 2.732 273 D HA 0.277 4.917 4.640 -0.000 0.000 0.292 273 D C 0.256 176.569 176.300 0.023 0.000 1.135 273 D CA -0.610 53.389 54.000 -0.003 0.000 1.071 273 D CB 0.759 41.560 40.800 0.002 0.000 1.457 273 D HN 0.393 nan 8.370 nan 0.000 0.547 274 D N -1.483 118.934 120.400 0.028 0.000 2.352 274 D HA -0.047 4.593 4.640 -0.000 0.000 0.232 274 D C 0.032 176.374 176.300 0.070 0.000 1.055 274 D CA 0.366 54.391 54.000 0.040 0.000 0.891 274 D CB -0.259 40.557 40.800 0.028 0.000 0.897 274 D HN 0.583 nan 8.370 nan 0.000 0.529 275 E N -0.537 119.717 120.200 0.090 0.000 2.685 275 E HA 0.149 4.499 4.350 -0.000 0.000 0.208 275 E C -0.531 176.187 176.600 0.197 0.000 0.996 275 E CA -0.208 56.279 56.400 0.146 0.000 1.054 275 E CB 0.785 30.564 29.700 0.133 0.000 1.075 275 E HN 0.036 nan 8.360 nan 0.000 0.460 276 T N 1.485 116.121 114.554 0.137 0.000 2.797 276 T HA 0.346 4.696 4.350 -0.000 0.000 0.279 276 T C -0.712 174.012 174.700 0.041 0.000 0.991 276 T CA -0.620 61.534 62.100 0.090 0.000 0.979 276 T CB 1.390 70.275 68.868 0.028 0.000 0.943 276 T HN 0.013 nan 8.240 nan 0.000 0.444 277 L N 5.142 126.317 121.223 -0.080 0.000 2.275 277 L HA 0.666 5.006 4.340 -0.000 0.000 0.288 277 L C -0.924 175.704 176.870 -0.404 0.000 1.046 277 L CA -0.324 54.330 54.840 -0.310 0.000 0.805 277 L CB 0.849 42.445 42.059 -0.770 0.000 1.193 277 L HN 0.422 nan 8.230 nan 0.000 0.426 278 V N 5.947 125.626 119.914 -0.392 0.000 2.417 278 V HA 0.539 4.659 4.120 -0.000 0.000 0.291 278 V C -0.406 175.338 176.094 -0.582 0.000 1.024 278 V CA -0.670 61.356 62.300 -0.456 0.000 0.861 278 V CB 1.711 33.347 31.823 -0.312 0.000 0.985 278 V HN 0.549 nan 8.190 nan 0.000 0.436 279 V N 5.485 124.956 119.914 -0.739 0.000 2.409 279 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 279 V C -0.242 175.477 176.094 -0.624 0.000 1.020 279 V CA -0.627 61.226 62.300 -0.745 0.000 0.848 279 V CB 1.942 33.167 31.823 -0.995 0.000 0.990 279 V HN 0.606 nan 8.190 nan 0.000 0.430 280 V N 5.337 124.987 119.914 -0.439 0.000 2.347 280 V HA 0.440 4.560 4.120 -0.000 0.000 0.280 280 V C -0.519 175.441 176.094 -0.224 0.000 1.021 280 V CA -0.463 61.623 62.300 -0.358 0.000 0.847 280 V CB 1.190 32.875 31.823 -0.231 0.000 0.990 280 V HN 0.630 nan 8.190 nan 0.000 0.444 281 F N 4.405 124.089 119.950 -0.442 0.000 2.405 281 F HA 0.346 4.873 4.527 -0.000 0.000 0.358 281 F C 0.438 175.935 175.800 -0.505 0.000 1.151 281 F CA -0.988 56.470 58.000 -0.904 0.000 1.161 281 F CB 0.703 38.859 39.000 -1.407 0.000 1.245 281 F HN 0.167 nan 8.300 nan 0.000 0.545 282 V N 2.948 122.858 119.914 -0.007 0.000 2.508 282 V HA 0.105 4.225 4.120 -0.000 0.000 0.281 282 V C 0.721 176.951 176.094 0.227 0.000 1.041 282 V CA -0.517 61.848 62.300 0.108 0.000 1.016 282 V CB 1.151 33.044 31.823 0.116 0.000 0.984 282 V HN 0.792 nan 8.190 nan 0.000 0.478 283 S N 3.613 119.421 115.700 0.179 0.000 2.568 283 S HA 0.025 4.495 4.470 -0.000 0.000 0.282 283 S C 1.445 176.184 174.600 0.232 0.000 1.338 283 S CA 0.080 58.415 58.200 0.225 0.000 1.045 283 S CB 0.789 64.111 63.200 0.204 0.000 0.873 283 S HN 1.096 nan 8.310 nan 0.000 0.516 284 S N 2.867 118.709 115.700 0.237 0.000 2.558 284 S HA 0.030 4.500 4.470 -0.000 0.000 0.217 284 S C 0.636 175.443 174.600 0.346 0.000 0.975 284 S CA -0.124 58.214 58.200 0.230 0.000 0.912 284 S CB -0.302 62.945 63.200 0.078 0.000 0.776 284 S HN 0.852 nan 8.310 nan 0.000 0.526 285 H N 3.251 122.469 119.070 0.246 0.000 2.864 285 H HA 0.293 4.849 4.556 -0.000 0.000 0.281 285 H C -2.182 173.274 175.328 0.213 0.000 1.093 285 H CA -1.801 54.398 56.048 0.251 0.000 1.453 285 H CB 1.496 31.405 29.762 0.245 0.000 1.462 285 H HN 0.063 nan 8.280 nan 0.000 0.480 286 P HA -0.182 nan 4.420 nan 0.000 0.219 286 P C 1.148 178.616 177.300 0.281 0.000 1.146 286 P CA 1.039 64.240 63.100 0.168 0.000 0.808 286 P CB -0.104 31.634 31.700 0.062 0.000 0.779 287 Y N 0.445 120.982 120.300 0.395 0.000 2.133 287 Y HA -0.190 4.360 4.550 -0.000 0.000 0.287 287 Y C 2.179 178.296 175.900 0.362 0.000 1.134 287 Y CA 2.136 60.452 58.100 0.359 0.000 1.133 287 Y CB -1.109 37.583 38.460 0.387 0.000 0.987 287 Y HN -0.138 nan 8.280 nan 0.000 0.502 288 T N 1.133 115.901 114.554 0.356 0.000 2.746 288 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 288 T C 1.934 176.744 174.700 0.184 0.000 1.039 288 T CA 1.667 63.884 62.100 0.196 0.000 1.142 288 T CB -0.397 68.574 68.868 0.172 0.000 0.866 288 T HN 0.346 nan 8.240 nan 0.000 0.444 289 R N 1.094 121.702 120.500 0.180 0.000 2.117 289 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 289 R C 2.359 178.683 176.300 0.039 0.000 1.143 289 R CA 1.588 57.759 56.100 0.118 0.000 0.968 289 R CB -0.240 30.138 30.300 0.129 0.000 0.863 289 R HN 0.517 nan 8.270 nan 0.000 0.444 290 Q N -0.836 118.942 119.800 -0.037 0.000 2.112 290 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 290 Q C 1.775 177.631 176.000 -0.240 0.000 0.987 290 Q CA 2.115 57.804 55.803 -0.189 0.000 0.858 290 Q CB -0.232 28.288 28.738 -0.363 0.000 0.905 290 Q HN 0.509 nan 8.270 nan 0.000 0.420 291 Y N 0.930 121.153 120.300 -0.128 0.000 2.220 291 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 291 Y C 2.011 177.878 175.900 -0.055 0.000 1.129 291 Y CA 1.008 59.051 58.100 -0.094 0.000 1.161 291 Y CB -0.038 38.359 38.460 -0.106 0.000 0.997 291 Y HN 0.110 nan 8.280 nan 0.000 0.522 292 D N 0.134 120.594 120.400 0.100 0.000 2.117 292 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 292 D C 2.185 178.484 176.300 -0.002 0.000 0.987 292 D CA 1.260 55.283 54.000 0.038 0.000 0.829 292 D CB -0.472 40.349 40.800 0.035 0.000 0.961 292 D HN 0.302 nan 8.370 nan 0.000 0.460 293 L N 0.750 121.965 121.223 -0.015 0.000 2.093 293 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 293 L C 1.915 178.758 176.870 -0.046 0.000 1.085 293 L CA 0.875 55.694 54.840 -0.035 0.000 0.755 293 L CB -0.250 41.785 42.059 -0.040 0.000 0.904 293 L HN -0.092 nan 8.230 nan 0.000 0.435 294 D N 0.183 120.548 120.400 -0.058 0.000 2.117 294 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 294 D C 2.090 178.373 176.300 -0.028 0.000 0.987 294 D CA 1.100 55.065 54.000 -0.058 0.000 0.829 294 D CB -0.097 40.652 40.800 -0.085 0.000 0.961 294 D HN 0.162 nan 8.370 nan 0.000 0.460 295 L N 0.391 121.611 121.223 -0.006 0.000 2.056 295 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 295 L C 2.129 178.991 176.870 -0.015 0.000 1.078 295 L CA 1.070 55.915 54.840 0.008 0.000 0.749 295 L CB -0.429 41.649 42.059 0.032 0.000 0.901 295 L HN -0.020 nan 8.230 nan 0.000 0.433 296 L N 0.129 121.331 121.223 -0.034 0.000 2.012 296 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 296 L C 2.569 179.413 176.870 -0.044 0.000 1.073 296 L CA 2.189 56.998 54.840 -0.051 0.000 0.748 296 L CB -1.167 40.857 42.059 -0.058 0.000 0.891 296 L HN 0.310 nan 8.230 nan 0.000 0.431 297 A N -0.809 121.987 122.820 -0.041 0.000 1.892 297 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 297 A C 2.340 179.904 177.584 -0.033 0.000 1.188 297 A CA 2.088 54.102 52.037 -0.039 0.000 0.631 297 A CB -0.873 18.103 19.000 -0.041 0.000 0.822 297 A HN 0.665 nan 8.150 nan 0.000 0.447 298 E N -0.229 119.954 120.200 -0.028 0.000 2.051 298 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 298 E C 1.962 178.550 176.600 -0.021 0.000 0.991 298 E CA 1.240 57.626 56.400 -0.024 0.000 0.799 298 E CB -0.237 29.452 29.700 -0.019 0.000 0.748 298 E HN 0.635 nan 8.360 nan 0.000 0.449 299 L N 0.284 121.497 121.223 -0.016 0.000 2.083 299 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 299 L C 2.848 179.702 176.870 -0.027 0.000 1.083 299 L CA 1.131 55.962 54.840 -0.015 0.000 0.752 299 L CB -0.369 41.676 42.059 -0.023 0.000 0.899 299 L HN 0.114 nan 8.230 nan 0.000 0.433 300 R N -0.225 120.256 120.500 -0.033 0.000 2.075 300 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 300 R C 2.393 178.678 176.300 -0.025 0.000 1.126 300 R CA 0.972 57.053 56.100 -0.031 0.000 0.963 300 R CB -0.227 30.052 30.300 -0.034 0.000 0.858 300 R HN 0.365 nan 8.270 nan 0.000 0.435 301 R N 0.456 120.941 120.500 -0.025 0.000 2.115 301 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 301 R C 1.477 177.763 176.300 -0.023 0.000 1.111 301 R CA 1.104 57.190 56.100 -0.024 0.000 0.976 301 R CB -0.078 30.206 30.300 -0.026 0.000 0.870 301 R HN 0.191 nan 8.270 nan 0.000 0.445 302 D N 0.466 120.851 120.400 -0.024 0.000 2.178 302 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 302 D C 0.282 176.569 176.300 -0.022 0.000 0.974 302 D CA 0.712 54.697 54.000 -0.026 0.000 0.841 302 D CB -0.177 40.606 40.800 -0.029 0.000 0.953 302 D HN 0.072 nan 8.370 nan 0.000 0.478 303 N N 0.337 119.026 118.700 -0.018 0.000 2.740 303 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 303 N C 0.588 176.091 175.510 -0.011 0.000 1.062 303 N CA 0.537 53.580 53.050 -0.013 0.000 0.704 303 N CB -1.178 37.302 38.487 -0.011 0.000 0.968 303 N HN 0.502 nan 8.380 nan 0.000 0.547 304 Q N -0.876 118.916 119.800 -0.013 0.000 2.387 304 Q HA 0.298 4.638 4.340 -0.000 0.000 0.212 304 Q C 1.162 177.161 176.000 -0.002 0.000 0.925 304 Q CA 0.865 56.661 55.803 -0.013 0.000 0.901 304 Q CB 0.326 29.050 28.738 -0.024 0.000 1.020 304 Q HN 0.468 nan 8.270 nan 0.000 0.545 308 V N 5.752 125.603 119.914 -0.106 0.000 2.407 308 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 308 V C -0.173 175.812 176.094 -0.182 0.000 1.018 308 V CA -0.542 61.660 62.300 -0.164 0.000 0.842 308 V CB 1.589 33.346 31.823 -0.111 0.000 0.996 308 V HN 0.536 nan 8.190 nan 0.000 0.426 309 I N 4.109 124.501 120.570 -0.296 0.000 2.378 309 I HA 0.711 4.881 4.170 -0.000 0.000 0.291 309 I C 0.389 176.354 176.117 -0.252 0.000 0.992 309 I CA -0.582 60.541 61.300 -0.295 0.000 1.154 309 I CB 1.908 39.598 38.000 -0.516 0.000 1.315 309 I HN 0.644 nan 8.210 nan 0.000 0.448 310 A N 8.033 130.781 122.820 -0.120 0.000 2.276 310 A HA 0.765 5.085 4.320 -0.000 0.000 0.316 310 A C -0.468 177.115 177.584 -0.002 0.000 1.229 310 A CA -0.421 51.578 52.037 -0.063 0.000 0.851 310 A CB 0.370 19.354 19.000 -0.027 0.000 1.165 310 A HN 0.691 nan 8.150 nan 0.000 0.513 311 I N 2.188 122.785 120.570 0.046 0.000 2.362 311 I HA 0.618 4.788 4.170 -0.000 0.000 0.289 311 I C 0.323 176.605 176.117 0.275 0.000 0.994 311 I CA -0.109 61.278 61.300 0.144 0.000 1.158 311 I CB 1.665 39.810 38.000 0.241 0.000 1.315 311 I HN 0.724 nan 8.210 nan 0.000 0.451 312 A N 4.052 126.986 122.820 0.190 0.000 2.594 312 A HA 0.791 5.111 4.320 -0.000 0.000 0.295 312 A C 0.223 177.855 177.584 0.079 0.000 1.071 312 A CA -0.170 51.966 52.037 0.165 0.000 0.685 312 A CB 1.555 20.617 19.000 0.104 0.000 1.285 312 A HN 0.770 nan 8.150 nan 0.000 0.405 313 A N 0.249 123.094 122.820 0.042 0.000 1.970 313 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 313 A C 0.723 178.307 177.584 -0.001 0.000 1.170 313 A CA 1.177 53.196 52.037 -0.031 0.000 0.645 313 A CB -0.090 18.860 19.000 -0.084 0.000 0.816 313 A HN 0.739 nan 8.150 nan 0.000 0.447 314 E N 0.349 120.565 120.200 0.027 0.000 2.158 314 E HA 0.398 4.748 4.350 -0.000 0.000 0.271 314 E C -0.858 175.751 176.600 0.015 0.000 0.911 314 E CA -0.374 56.039 56.400 0.022 0.000 0.767 314 E CB 1.464 31.183 29.700 0.032 0.000 1.120 314 E HN 0.253 nan 8.360 nan 0.000 0.405 315 S N 1.855 117.558 115.700 0.004 0.000 2.585 315 S HA 0.338 4.808 4.470 -0.000 0.000 0.273 315 S C -0.363 174.214 174.600 -0.039 0.000 1.339 315 S CA -0.209 57.974 58.200 -0.029 0.000 1.028 315 S CB 0.509 63.692 63.200 -0.029 0.000 0.906 315 S HN 0.552 nan 8.310 nan 0.000 0.528 316 S N 2.230 117.887 115.700 -0.072 0.000 2.625 316 S HA 0.413 4.883 4.470 -0.000 0.000 0.271 316 S C -0.049 174.497 174.600 -0.091 0.000 1.161 316 S CA -0.815 57.348 58.200 -0.061 0.000 0.820 316 S CB 0.801 63.975 63.200 -0.044 0.000 1.137 316 S HN 0.534 nan 8.310 nan 0.000 0.470 317 D N 0.998 121.356 120.400 -0.071 0.000 2.104 317 D HA -0.048 4.592 4.640 -0.000 0.000 0.194 317 D C 1.745 177.991 176.300 -0.090 0.000 0.994 317 D CA 1.601 55.556 54.000 -0.075 0.000 0.830 317 D CB -0.394 40.375 40.800 -0.051 0.000 0.959 317 D HN 0.583 nan 8.370 nan 0.000 0.452 318 I N 0.350 120.873 120.570 -0.078 0.000 2.252 318 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 318 I C 2.427 178.483 176.117 -0.101 0.000 1.102 318 I CA 0.490 61.745 61.300 -0.076 0.000 1.385 318 I CB -0.155 37.809 38.000 -0.060 0.000 1.064 318 I HN -0.114 nan 8.210 nan 0.000 0.414 319 V N 1.100 120.941 119.914 -0.123 0.000 2.295 319 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 319 V C 2.624 178.501 176.094 -0.361 0.000 1.049 319 V CA 2.151 64.353 62.300 -0.164 0.000 1.024 319 V CB -0.952 30.793 31.823 -0.130 0.000 0.648 319 V HN 0.511 nan 8.190 nan 0.000 0.447 320 A N -0.426 122.123 122.820 -0.451 0.000 2.119 320 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 320 A C 2.344 179.745 177.584 -0.304 0.000 1.152 320 A CA 1.342 52.950 52.037 -0.716 0.000 0.708 320 A CB -0.523 18.242 19.000 -0.392 0.000 0.805 320 A HN 0.541 nan 8.150 nan 0.000 0.460 321 A N -0.549 122.175 122.820 -0.159 0.000 1.978 321 A HA 0.329 4.649 4.320 -0.000 0.000 0.220 321 A C 1.431 179.012 177.584 -0.004 0.000 1.170 321 A CA 1.750 53.751 52.037 -0.060 0.000 0.636 321 A CB -0.594 18.375 19.000 -0.053 0.000 0.810 321 A HN 0.929 nan 8.150 nan 0.000 0.448 322 G N -2.579 106.233 108.800 0.020 0.000 2.975 322 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 322 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 322 G C -3.281 171.714 174.900 0.158 0.000 1.334 322 G CA -1.371 43.767 45.100 0.063 0.000 0.843 322 G HN -0.063 nan 8.290 nan 0.000 0.548 323 P HA 0.155 nan 4.420 nan 0.000 0.261 323 P C -0.739 176.619 177.300 0.097 0.000 1.173 323 P CA 0.716 63.851 63.100 0.059 0.000 0.760 323 P CB 0.183 31.874 31.700 -0.014 0.000 0.783 324 H N 1.604 120.642 119.070 -0.053 0.000 3.037 324 H HA 0.534 5.090 4.556 -0.000 0.000 0.336 324 H C -1.667 173.634 175.328 -0.045 0.000 1.323 324 H CA -0.982 55.029 56.048 -0.061 0.000 1.159 324 H CB 0.609 30.346 29.762 -0.042 0.000 1.882 324 H HN 0.175 nan 8.280 nan 0.000 0.535 325 I N 2.769 123.318 120.570 -0.036 0.000 2.447 325 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 325 I C -0.425 175.706 176.117 0.023 0.000 1.023 325 I CA -0.915 60.333 61.300 -0.087 0.000 1.083 325 I CB 1.934 39.794 38.000 -0.234 0.000 1.245 325 I HN 0.345 nan 8.210 nan 0.000 0.434 326 I N 6.653 127.264 120.570 0.068 0.000 2.331 326 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 326 I C 0.361 176.508 176.117 0.051 0.000 0.998 326 I CA -0.509 60.839 61.300 0.080 0.000 1.267 326 I CB 1.030 39.091 38.000 0.102 0.000 1.386 326 I HN 0.409 nan 8.210 nan 0.000 0.476 327 L N 7.618 128.856 121.223 0.025 0.000 2.483 327 L HA 0.123 4.463 4.340 -0.000 0.000 0.276 327 L C -1.842 175.015 176.870 -0.021 0.000 1.213 327 L CA -1.364 53.481 54.840 0.008 0.000 0.843 327 L CB -0.336 41.658 42.059 -0.107 0.000 1.107 327 L HN 0.330 nan 8.230 nan 0.000 0.487 328 P HA 0.045 nan 4.420 nan 0.000 0.266 328 P C -2.432 174.817 177.300 -0.085 0.000 1.193 328 P CA -0.744 62.337 63.100 -0.033 0.000 0.770 328 P CB -0.218 31.467 31.700 -0.025 0.000 0.836 329 P HA 0.055 nan 4.420 nan 0.000 0.264 329 P C -0.279 176.966 177.300 -0.092 0.000 1.193 329 P CA 0.636 63.696 63.100 -0.066 0.000 0.763 329 P CB 0.307 31.990 31.700 -0.028 0.000 0.810 330 S N 1.728 117.353 115.700 -0.126 0.000 2.672 330 S HA 0.605 5.075 4.470 -0.000 0.000 0.271 330 S C -0.438 174.139 174.600 -0.038 0.000 1.171 330 S CA -1.226 56.911 58.200 -0.105 0.000 0.817 330 S CB 1.154 64.186 63.200 -0.280 0.000 1.150 330 S HN 0.499 nan 8.310 nan 0.000 0.478 331 R N 0.629 121.173 120.500 0.074 0.000 2.863 331 R HA 0.250 4.590 4.340 -0.000 0.000 0.273 331 R C 0.367 176.772 176.300 0.176 0.000 1.057 331 R CA -0.475 55.710 56.100 0.140 0.000 1.191 331 R CB -0.120 30.291 30.300 0.185 0.000 1.104 331 R HN 0.806 nan 8.270 nan 0.000 0.519 332 H N 0.809 119.950 119.070 0.118 0.000 3.034 332 H HA -0.008 4.548 4.556 -0.000 0.000 0.324 332 H C -0.984 174.539 175.328 0.325 0.000 1.015 332 H CA 0.347 56.476 56.048 0.136 0.000 1.429 332 H CB 0.296 30.112 29.762 0.091 0.000 1.429 332 H HN 0.311 nan 8.280 nan 0.000 0.585 333 F N 5.047 124.649 119.950 -0.581 0.000 2.450 333 F HA 0.239 4.766 4.527 -0.000 0.000 0.332 333 F C 0.799 176.249 175.800 -0.583 0.000 1.093 333 F CA -1.392 56.347 58.000 -0.435 0.000 1.003 333 F CB 0.914 39.729 39.000 -0.307 0.000 1.151 333 F HN 0.449 nan 8.300 nan 0.000 0.474 334 I N -0.690 119.791 120.570 -0.148 0.000 3.021 334 I HA 0.318 4.488 4.170 -0.000 0.000 0.303 334 I C 0.776 176.846 176.117 -0.078 0.000 1.044 334 I CA -0.528 60.728 61.300 -0.074 0.000 1.266 334 I CB 0.641 38.606 38.000 -0.058 0.000 1.447 334 I HN 0.374 nan 8.210 nan 0.000 0.593 335 D N 1.465 121.851 120.400 -0.023 0.000 2.178 335 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 335 D C 2.183 178.445 176.300 -0.063 0.000 0.980 335 D CA 1.672 55.686 54.000 0.025 0.000 0.842 335 D CB -0.082 40.778 40.800 0.098 0.000 0.948 335 D HN 0.625 nan 8.370 nan 0.000 0.472 336 V N -1.112 118.654 119.914 -0.246 0.000 2.626 336 V HA -0.126 3.994 4.120 -0.000 0.000 0.252 336 V C 1.830 177.873 176.094 -0.085 0.000 1.067 336 V CA 1.298 63.438 62.300 -0.267 0.000 1.081 336 V CB -0.598 30.903 31.823 -0.537 0.000 0.686 336 V HN 0.035 nan 8.190 nan 0.000 0.468 337 E N 0.217 120.345 120.200 -0.120 0.000 2.051 337 E HA -0.150 4.200 4.350 -0.000 0.000 0.189 337 E C 2.405 179.074 176.600 0.115 0.000 0.979 337 E CA 1.194 57.556 56.400 -0.063 0.000 0.803 337 E CB -0.237 29.174 29.700 -0.482 0.000 0.761 337 E HN 0.662 nan 8.360 nan 0.000 0.451 338 Q N 0.399 120.249 119.800 0.083 0.000 2.181 338 Q HA -0.198 4.142 4.340 -0.000 0.000 0.205 338 Q C 2.289 178.172 176.000 -0.195 0.000 0.980 338 Q CA 1.149 56.906 55.803 -0.076 0.000 0.862 338 Q CB -0.240 28.437 28.738 -0.102 0.000 0.905 338 Q HN 0.231 nan 8.270 nan 0.000 0.429 339 A N 0.687 123.488 122.820 -0.031 0.000 1.927 339 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 339 A C 1.758 179.201 177.584 -0.234 0.000 1.185 339 A CA 1.554 53.530 52.037 -0.102 0.000 0.639 339 A CB -0.935 17.909 19.000 -0.260 0.000 0.820 339 A HN 0.342 nan 8.150 nan 0.000 0.451 340 F N -0.143 119.706 119.950 -0.168 0.000 2.134 340 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 340 F C 2.747 178.496 175.800 -0.084 0.000 1.097 340 F CA 1.333 59.236 58.000 -0.162 0.000 1.264 340 F CB -0.969 37.825 39.000 -0.344 0.000 1.001 340 F HN 0.276 nan 8.300 nan 0.000 0.479 341 C N -0.326 118.973 119.300 -0.003 0.000 2.436 341 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 341 C C 2.641 177.558 174.990 -0.120 0.000 1.241 341 C CA 0.257 59.201 59.018 -0.123 0.000 1.721 341 C CB -1.444 26.126 27.740 -0.285 0.000 2.043 341 C HN 0.335 nan 8.230 nan 0.000 0.472 342 F N 1.367 121.243 119.950 -0.123 0.000 2.126 342 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 342 F C 1.593 177.245 175.800 -0.247 0.000 1.096 342 F CA 0.619 58.383 58.000 -0.394 0.000 1.255 342 F CB -1.409 36.833 39.000 -1.264 0.000 0.997 342 F HN 0.138 nan 8.300 nan 0.000 0.479 346 A N 0.671 123.652 122.820 0.268 0.000 1.930 346 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 346 A C 1.799 179.473 177.584 0.151 0.000 1.175 346 A CA 2.198 54.396 52.037 0.269 0.000 0.627 346 A CB -0.515 18.557 19.000 0.121 0.000 0.815 346 A HN 0.611 nan 8.150 nan 0.000 0.443 347 Q N -0.597 119.230 119.800 0.044 0.000 2.046 347 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 347 Q C 2.402 178.367 176.000 -0.058 0.000 0.975 347 Q CA 2.123 57.928 55.803 0.003 0.000 0.836 347 Q CB -0.465 28.264 28.738 -0.015 0.000 0.896 347 Q HN 0.884 nan 8.270 nan 0.000 0.428 348 T N -0.908 113.541 114.554 -0.175 0.000 2.777 348 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 348 T C 1.627 176.198 174.700 -0.215 0.000 1.040 348 T CA 0.969 62.849 62.100 -0.367 0.000 1.141 348 T CB -0.584 67.839 68.868 -0.742 0.000 0.868 348 T HN 0.231 nan 8.240 nan 0.000 0.444 349 F N 3.149 122.916 119.950 -0.304 0.000 2.065 349 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 349 F C 2.699 178.468 175.800 -0.052 0.000 1.112 349 F CA 1.189 59.032 58.000 -0.261 0.000 1.212 349 F CB -1.108 37.654 39.000 -0.398 0.000 0.975 349 F HN 0.280 nan 8.300 nan 0.000 0.476 350 A N 0.656 123.432 122.820 -0.073 0.000 1.908 350 A HA -0.072 4.247 4.320 -0.000 0.000 0.218 350 A C 1.381 178.915 177.584 -0.085 0.000 1.181 350 A CA 1.150 53.127 52.037 -0.100 0.000 0.627 350 A CB -1.294 17.745 19.000 0.065 0.000 0.818 350 A HN 0.429 nan 8.150 nan 0.000 0.445 354 S N 1.095 116.827 115.700 0.052 0.000 2.359 354 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 354 S C 1.967 176.618 174.600 0.084 0.000 1.035 354 S CA 1.414 59.657 58.200 0.070 0.000 1.018 354 S CB -0.197 63.041 63.200 0.063 0.000 0.876 354 S HN 0.306 nan 8.310 nan 0.000 0.448 355 L N 0.333 121.615 121.223 0.098 0.000 2.046 355 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 355 L C 1.798 178.724 176.870 0.094 0.000 1.077 355 L CA 1.132 56.026 54.840 0.090 0.000 0.747 355 L CB -0.795 41.326 42.059 0.103 0.000 0.896 355 L HN 0.458 nan 8.230 nan 0.000 0.432 359 N N 1.487 120.196 118.700 0.015 0.000 2.445 359 N HA 0.462 5.202 4.740 -0.000 0.000 0.264 359 N C 0.392 175.915 175.510 0.023 0.000 1.227 359 N CA 0.474 53.535 53.050 0.019 0.000 0.963 359 N CB 1.115 39.620 38.487 0.031 0.000 1.188 359 N HN 0.118 nan 8.380 nan 0.000 0.491 360 T N -0.105 114.461 114.554 0.020 0.000 2.910 360 T HA 0.336 4.686 4.350 -0.000 0.000 0.323 360 T C -1.897 172.833 174.700 0.050 0.000 1.091 360 T CA -1.559 60.559 62.100 0.030 0.000 0.960 360 T CB 1.282 70.163 68.868 0.022 0.000 1.024 360 T HN 0.361 nan 8.240 nan 0.000 0.509 361 P HA -0.090 nan 4.420 nan 0.000 0.218 361 P C 0.823 178.208 177.300 0.142 0.000 1.148 361 P CA 0.976 64.137 63.100 0.101 0.000 0.822 361 P CB 0.255 32.014 31.700 0.099 0.000 0.784 362 D N -0.312 120.174 120.400 0.144 0.000 2.219 362 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 362 D C 0.843 177.248 176.300 0.175 0.000 0.970 362 D CA 1.420 55.539 54.000 0.198 0.000 0.851 362 D CB -0.347 40.604 40.800 0.252 0.000 0.943 362 D HN 0.300 nan 8.370 nan 0.000 0.488 363 T N -1.185 113.422 114.554 0.088 0.000 3.305 363 T HA 0.385 4.735 4.350 -0.000 0.000 0.348 363 T C -2.905 171.748 174.700 -0.078 0.000 1.394 363 T CA -1.629 60.461 62.100 -0.017 0.000 1.549 363 T CB 2.266 71.131 68.868 -0.004 0.000 0.962 363 T HN -0.204 nan 8.240 nan 0.000 0.609 377 V N 0.603 120.532 119.914 0.024 0.000 2.637 377 V HA 0.507 4.627 4.120 -0.000 0.000 0.296 377 V C 0.077 176.162 176.094 -0.014 0.000 1.046 377 V CA -0.196 62.115 62.300 0.019 0.000 1.066 377 V CB 0.476 32.312 31.823 0.022 0.000 0.968 377 V HN 0.461 nan 8.190 nan 0.000 0.483 378 I N 7.289 127.833 120.570 -0.043 0.000 2.354 378 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 378 I C -0.214 175.746 176.117 -0.263 0.000 0.989 378 I CA -0.562 60.643 61.300 -0.159 0.000 1.188 378 I CB 1.540 39.411 38.000 -0.216 0.000 1.342 378 I HN 0.364 nan 8.210 nan 0.000 0.457 379 I N 5.843 126.282 120.570 -0.219 0.000 2.395 379 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 379 I C -0.052 175.910 176.117 -0.258 0.000 1.023 379 I CA -0.298 60.914 61.300 -0.147 0.000 1.350 379 I CB 0.384 38.360 38.000 -0.041 0.000 1.409 379 I HN 0.538 nan 8.210 nan 0.000 0.507 380 H N 5.565 124.682 119.070 0.078 0.000 2.469 380 H HA 0.427 4.983 4.556 -0.000 0.000 0.342 380 H C -1.910 173.487 175.328 0.116 0.000 1.115 380 H CA -1.414 54.683 56.048 0.081 0.000 1.204 380 H CB 0.976 30.785 29.762 0.077 0.000 1.492 380 H HN 0.426 nan 8.280 nan 0.000 0.499 381 P HA -0.131 nan 4.420 nan 0.000 0.271 381 P C 0.503 177.955 177.300 0.254 0.000 1.216 381 P CA -0.394 62.826 63.100 0.201 0.000 0.776 381 P CB 1.332 33.110 31.700 0.130 0.000 0.881 382 W N 3.389 124.753 121.300 0.107 0.000 2.358 382 W HA -0.118 4.542 4.660 -0.000 0.000 0.303 382 W C 0.363 176.922 176.519 0.067 0.000 1.208 382 W CA 1.568 58.981 57.345 0.114 0.000 1.274 382 W CB 0.489 30.049 29.460 0.167 0.000 1.138 382 W HN 0.717 nan 8.180 nan 0.000 0.515 383 Q N 0.000 119.866 119.800 0.110 0.000 2.315 383 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 383 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 383 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 383 Q HN 0.000 nan 8.270 nan 0.000 0.481